Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6272. 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 02-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3 \Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 0.55137 0.42765 1.74264 C 0.17375 -0.78242 1.21361 C -0.73208 1.5679 0.05346 C 0.08618 1.64258 1.15436 H 1.29934 0.48405 2.53599 H 0.49748 2.58862 1.49363 H -0.95067 2.448 -0.55366 H 0.5999 -1.71139 1.59743 S 1.40801 -0.36721 -0.78464 O 2.76262 -0.52289 -0.37152 O 0.67689 0.81961 -1.19225 C -1.56062 0.35991 -0.1935 C -1.04592 -0.90824 0.39024 C -2.70672 0.45016 -0.88327 C -1.63992 -2.09748 0.20709 H -3.36133 -0.38977 -1.06791 H -3.07224 1.37292 -1.31088 H -2.53766 -2.23405 -0.37667 H -1.27529 -3.01714 0.63868 Add virtual bond connecting atoms O11 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3736 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4278 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0918 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4769 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3737 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0241 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4855 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0859 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4247 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4523 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4879 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3407 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3419 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0795 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.0906 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.911 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.597 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4575 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 121.1165 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4777 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.4193 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 95.6636 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.6415 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.4624 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 116.8468 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 89.1582 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.5554 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 119.2862 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.5568 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 130.4901 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 118.6726 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.78 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.503 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 123.7064 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.5806 calculate D2E/DX2 analytically ! ! A22 A(2,13,15) 121.1402 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 123.2758 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 123.5969 calculate D2E/DX2 analytically ! ! A25 A(12,14,17) 123.3792 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.0238 calculate D2E/DX2 analytically ! ! A27 A(13,15,18) 123.6448 calculate D2E/DX2 analytically ! ! A28 A(13,15,19) 123.436 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.9156 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.1468 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -22.2943 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 1.5204 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 165.0793 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.4081 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.6574 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.3876 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.1383 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 19.5302 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,15) -159.816 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -176.2867 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,15) 4.3672 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.4092 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.6324 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -67.4657 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 103.5759 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 24.9177 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -164.0407 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 52.8135 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 175.2067 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -67.9012 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -26.092 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 152.7699 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.6904 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.4477 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 69.9934 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -111.1447 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -108.5461 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 3.8901 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,15) -176.7793 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -174.9311 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,15) 4.3995 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,16) -178.208 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,17) 1.6682 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 0.56 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,17) -179.5638 calculate D2E/DX2 analytically ! ! D37 D(2,13,15,18) 179.287 calculate D2E/DX2 analytically ! ! D38 D(2,13,15,19) 0.029 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,18) -0.0076 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,19) -179.2656 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551369 0.427652 1.742642 2 6 0 0.173753 -0.782424 1.213607 3 6 0 -0.732076 1.567898 0.053456 4 6 0 0.086179 1.642584 1.154360 5 1 0 1.299340 0.484052 2.535993 6 1 0 0.497484 2.588623 1.493631 7 1 0 -0.950666 2.448004 -0.553656 8 1 0 0.599896 -1.711393 1.597429 9 16 0 1.408008 -0.367208 -0.784636 10 8 0 2.762615 -0.522891 -0.371516 11 8 0 0.676885 0.819612 -1.192252 12 6 0 -1.560620 0.359905 -0.193502 13 6 0 -1.045916 -0.908236 0.390242 14 6 0 -2.706715 0.450159 -0.883274 15 6 0 -1.639917 -2.097483 0.207089 16 1 0 -3.361329 -0.389774 -1.067915 17 1 0 -3.072237 1.372921 -1.310879 18 1 0 -2.537662 -2.234053 -0.376674 19 1 0 -1.275287 -3.017138 0.638676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373592 0.000000 3 C 2.408473 2.773173 0.000000 4 C 1.427774 2.427312 1.373721 0.000000 5 H 1.091809 2.149328 3.385907 2.173216 0.000000 6 H 2.175938 3.398113 2.151233 1.085940 2.481675 7 H 3.407479 3.850091 1.091308 2.154314 4.297158 8 H 2.144517 1.091742 3.861574 3.421897 2.487992 9 S 2.784379 2.385113 3.004495 3.089693 3.429727 10 O 3.203561 3.046667 4.094492 3.765752 3.407157 11 O 2.963611 2.933908 2.024078 2.555935 3.794715 12 C 2.865962 2.508570 1.485503 2.484742 3.955367 13 C 2.482922 1.476940 2.518563 2.893475 3.470294 14 C 4.184621 3.770049 2.454792 3.657060 5.266974 15 C 3.679125 2.455984 3.779259 4.226681 4.552730 16 H 4.886371 4.225674 3.464524 4.577586 5.955968 17 H 4.831981 4.642735 2.715839 4.015683 5.890602 18 H 4.595464 3.462368 4.230837 4.925132 5.531212 19 H 4.052406 2.724740 4.654043 4.881857 4.742030 6 7 8 9 10 6 H 0.000000 7 H 2.511632 0.000000 8 H 4.302488 4.932747 0.000000 9 S 3.841418 3.679961 2.852036 0.000000 10 O 4.276811 4.758976 3.156998 1.424733 0.000000 11 O 3.221110 2.389223 3.767524 1.452320 2.612698 12 C 3.471224 2.204974 3.487913 3.113019 4.416037 13 C 3.978388 3.487745 2.193413 2.773949 3.903034 14 C 4.526544 2.680250 4.664748 4.196280 5.578736 15 C 5.308791 4.659963 2.664371 3.642419 4.711307 16 H 5.506615 3.758822 4.953992 4.777796 6.164851 17 H 4.699587 2.496048 5.608548 4.835036 6.206610 18 H 5.997362 4.946871 3.743598 4.384046 5.569653 19 H 5.941231 5.603107 2.478001 4.030883 4.852464 11 12 13 14 15 11 O 0.000000 12 C 2.493042 0.000000 13 C 2.908228 1.487904 0.000000 14 C 3.417706 1.340696 2.495062 0.000000 15 C 3.979343 2.491088 1.341898 2.969416 0.000000 16 H 4.217256 2.137562 2.784989 1.080786 2.739556 17 H 3.791588 2.135350 3.493346 1.080714 4.049626 18 H 4.508143 2.777909 2.138050 2.736826 1.079526 19 H 4.678026 3.489750 2.135837 4.048144 1.079346 16 17 18 19 16 H 0.000000 17 H 1.802692 0.000000 18 H 2.134855 3.764143 0.000000 19 H 3.763916 5.128588 1.799374 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.551369 -0.427652 1.742642 2 6 0 -0.173753 0.782424 1.213607 3 6 0 0.732076 -1.567898 0.053456 4 6 0 -0.086179 -1.642584 1.154360 5 1 0 -1.299340 -0.484052 2.535993 6 1 0 -0.497484 -2.588623 1.493631 7 1 0 0.950666 -2.448004 -0.553656 8 1 0 -0.599896 1.711393 1.597429 9 16 0 -1.408008 0.367208 -0.784636 10 8 0 -2.762615 0.522891 -0.371516 11 8 0 -0.676885 -0.819612 -1.192252 12 6 0 1.560620 -0.359905 -0.193502 13 6 0 1.045916 0.908236 0.390242 14 6 0 2.706715 -0.450159 -0.883274 15 6 0 1.639917 2.097483 0.207089 16 1 0 3.361329 0.389774 -1.067915 17 1 0 3.072237 -1.372921 -1.310879 18 1 0 2.537662 2.234053 -0.376674 19 1 0 1.275287 3.017138 0.638676 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5273254 0.9364394 0.8593235 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.9725368413 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.531008686067E-02 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.58D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.79D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.87D-04 Max=3.97D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.11D-05 Max=8.22D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.50D-05 Max=4.17D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.74D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.87D-06 Max=1.72D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.83D-07 Max=4.71D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.00D-07 Max=9.62D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.18D-08 Max=2.40D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.86D-09 Max=4.15D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17468 -1.10958 -1.07832 -1.01779 -0.99452 Alpha occ. eigenvalues -- -0.90352 -0.84737 -0.77312 -0.74503 -0.72009 Alpha occ. eigenvalues -- -0.63485 -0.61037 -0.60092 -0.58267 -0.54584 Alpha occ. eigenvalues -- -0.54298 -0.52867 -0.52374 -0.51354 -0.49317 Alpha occ. eigenvalues -- -0.47553 -0.45565 -0.44244 -0.43649 -0.42823 Alpha occ. eigenvalues -- -0.40446 -0.37831 -0.34844 -0.31671 Alpha virt. eigenvalues -- -0.03229 -0.01430 0.01556 0.02653 0.04602 Alpha virt. eigenvalues -- 0.08248 0.10052 0.13359 0.13528 0.14923 Alpha virt. eigenvalues -- 0.16320 0.17457 0.18763 0.19457 0.20377 Alpha virt. eigenvalues -- 0.20938 0.21115 0.21282 0.21696 0.22083 Alpha virt. eigenvalues -- 0.22228 0.22674 0.23404 0.27961 0.28940 Alpha virt. eigenvalues -- 0.29450 0.30066 0.33152 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.022414 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.315047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927052 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.320967 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.852533 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.831384 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853028 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831180 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.819154 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.617901 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.616882 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.992849 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.910273 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.334443 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.395041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840745 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841520 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838186 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.839400 Mulliken charges: 1 1 C -0.022414 2 C -0.315047 3 C 0.072948 4 C -0.320967 5 H 0.147467 6 H 0.168616 7 H 0.146972 8 H 0.168820 9 S 1.180846 10 O -0.617901 11 O -0.616882 12 C 0.007151 13 C 0.089727 14 C -0.334443 15 C -0.395041 16 H 0.159255 17 H 0.158480 18 H 0.161814 19 H 0.160600 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.125054 2 C -0.146227 3 C 0.219919 4 C -0.152352 9 S 1.180846 10 O -0.617901 11 O -0.616882 12 C 0.007151 13 C 0.089727 14 C -0.016708 15 C -0.072627 APT charges: 1 1 C -0.022414 2 C -0.315047 3 C 0.072948 4 C -0.320967 5 H 0.147467 6 H 0.168616 7 H 0.146972 8 H 0.168820 9 S 1.180846 10 O -0.617901 11 O -0.616882 12 C 0.007151 13 C 0.089727 14 C -0.334443 15 C -0.395041 16 H 0.159255 17 H 0.158480 18 H 0.161814 19 H 0.160600 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125054 2 C -0.146227 3 C 0.219919 4 C -0.152352 9 S 1.180846 10 O -0.617901 11 O -0.616882 12 C 0.007151 13 C 0.089727 14 C -0.016708 15 C -0.072627 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1878 Y= 0.4395 Z= 0.0911 Tot= 2.2334 N-N= 3.469725368413D+02 E-N=-6.221834322940D+02 KE=-3.449697529776D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 91.603 -13.229 97.065 -27.568 3.729 63.422 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 0.000018867 0.000023589 -0.000003116 2 6 -0.002194513 -0.000775359 0.003583404 3 6 -0.006052993 0.003191867 0.005298312 4 6 -0.000008882 -0.000034502 0.000007833 5 1 -0.000010726 -0.000008395 0.000004938 6 1 0.000002507 0.000026259 -0.000009017 7 1 0.000015855 0.000003826 0.000013808 8 1 -0.000006106 0.000010114 -0.000006934 9 16 0.002136331 0.000726250 -0.003586771 10 8 0.000065684 0.000004604 0.000018735 11 8 0.006047583 -0.003180607 -0.005336513 12 6 -0.000008166 0.000020477 0.000015722 13 6 0.000002673 0.000001854 -0.000001845 14 6 -0.000006934 -0.000009574 0.000000195 15 6 0.000002422 -0.000002629 -0.000008246 16 1 0.000001594 0.000001716 -0.000000833 17 1 0.000000792 0.000003064 0.000002856 18 1 -0.000000108 -0.000002637 0.000004757 19 1 -0.000005879 0.000000084 0.000002716 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052993 RMS 0.001807831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012128458 RMS 0.002156911 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02394 0.00188 0.00749 0.01059 0.01170 Eigenvalues --- 0.01706 0.01827 0.01938 0.01980 0.02081 Eigenvalues --- 0.02365 0.02863 0.03902 0.04413 0.04519 Eigenvalues --- 0.04741 0.06918 0.07860 0.08527 0.08575 Eigenvalues --- 0.08757 0.10177 0.10497 0.10685 0.10800 Eigenvalues --- 0.10950 0.13852 0.14129 0.14855 0.15619 Eigenvalues --- 0.17933 0.19394 0.25988 0.26328 0.26849 Eigenvalues --- 0.26932 0.27259 0.27933 0.27944 0.28093 Eigenvalues --- 0.30834 0.36968 0.37826 0.39106 0.45859 Eigenvalues --- 0.49730 0.57023 0.60785 0.73646 0.75618 Eigenvalues --- 0.77178 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D22 1 -0.77136 -0.21555 0.21127 0.19583 -0.18437 D4 D10 D18 D23 R12 1 -0.17750 0.17317 0.15757 -0.14865 0.14065 RFO step: Lambda0=3.890881449D-03 Lambda=-1.10418962D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05071154 RMS(Int)= 0.00326704 Iteration 2 RMS(Cart)= 0.00484913 RMS(Int)= 0.00065781 Iteration 3 RMS(Cart)= 0.00000460 RMS(Int)= 0.00065781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59571 0.00009 0.00000 0.02977 0.02992 2.62563 R2 2.69810 0.00068 0.00000 -0.03445 -0.03439 2.66371 R3 2.06322 0.00000 0.00000 0.00064 0.00064 2.06386 R4 2.06309 -0.00001 0.00000 -0.00032 -0.00032 2.06277 R5 2.79101 0.00023 0.00000 0.00169 0.00184 2.79285 R6 2.59596 0.00060 0.00000 0.03191 0.03181 2.62777 R7 2.06227 -0.00001 0.00000 0.00012 0.00012 2.06240 R8 3.82495 0.01213 0.00000 -0.22628 -0.22628 3.59867 R9 2.80719 0.00047 0.00000 0.00839 0.00819 2.81538 R10 2.05213 0.00002 0.00000 -0.00134 -0.00134 2.05079 R11 2.69236 0.00007 0.00000 0.01070 0.01070 2.70306 R12 2.74449 -0.00049 0.00000 0.04020 0.04020 2.78469 R13 2.81173 0.00066 0.00000 0.00014 0.00009 2.81182 R14 2.53355 0.00000 0.00000 -0.00202 -0.00202 2.53153 R15 2.53582 0.00001 0.00000 -0.00126 -0.00126 2.53456 R16 2.04239 0.00000 0.00000 0.00088 0.00088 2.04327 R17 2.04225 0.00000 0.00000 0.00021 0.00021 2.04246 R18 2.04001 0.00000 0.00000 -0.00058 -0.00058 2.03943 R19 2.03967 0.00000 0.00000 -0.00021 -0.00021 2.03946 A1 2.09598 0.00027 0.00000 -0.00585 -0.00721 2.08877 A2 2.11029 -0.00006 0.00000 -0.01040 -0.00977 2.10053 A3 2.06991 -0.00012 0.00000 0.01444 0.01503 2.08494 A4 2.10238 0.00035 0.00000 -0.00969 -0.01091 2.09147 A5 2.11388 -0.00054 0.00000 -0.01832 -0.02116 2.09272 A6 2.03292 0.00029 0.00000 0.00101 -0.00052 2.03240 A7 2.11917 0.00067 0.00000 -0.00213 -0.00275 2.11642 A8 1.66964 0.00286 0.00000 0.04667 0.04738 1.71702 A9 2.10559 -0.00157 0.00000 -0.02426 -0.02722 2.07837 A10 1.66613 -0.00417 0.00000 -0.00221 -0.00251 1.66363 A11 2.03936 0.00059 0.00000 0.00872 0.00808 2.04744 A12 1.55610 0.00266 0.00000 0.03919 0.03995 1.59605 A13 2.06918 0.00090 0.00000 -0.01101 -0.01261 2.05657 A14 2.08194 -0.00013 0.00000 0.01784 0.01858 2.10052 A15 2.12157 -0.00062 0.00000 -0.00886 -0.00812 2.11345 A16 2.27748 -0.00003 0.00000 -0.03849 -0.03849 2.23899 A17 2.07123 0.01156 0.00000 0.02194 0.02194 2.09317 A18 2.02074 0.00079 0.00000 -0.00995 -0.01149 2.00925 A19 2.10317 -0.00036 0.00000 0.00266 0.00343 2.10661 A20 2.15908 -0.00044 0.00000 0.00735 0.00812 2.16720 A21 2.01726 0.00026 0.00000 -0.00899 -0.01023 2.00703 A22 2.11429 -0.00014 0.00000 0.00738 0.00799 2.12229 A23 2.15157 -0.00013 0.00000 0.00167 0.00229 2.15385 A24 2.15717 0.00000 0.00000 -0.00182 -0.00182 2.15535 A25 2.15337 0.00000 0.00000 0.00155 0.00155 2.15492 A26 1.97264 0.00000 0.00000 0.00027 0.00027 1.97291 A27 2.15801 0.00000 0.00000 0.00053 0.00053 2.15854 A28 2.15436 0.00000 0.00000 -0.00054 -0.00054 2.15382 A29 1.97075 0.00000 0.00000 0.00000 0.00000 1.97075 D1 3.03944 0.00039 0.00000 0.00363 0.00319 3.04263 D2 -0.38911 0.00087 0.00000 -0.10752 -0.10723 -0.49634 D3 0.02654 -0.00051 0.00000 0.01914 0.01866 0.04520 D4 2.88118 -0.00003 0.00000 -0.09201 -0.09176 2.78942 D5 -0.00712 -0.00061 0.00000 -0.00153 -0.00159 -0.00871 D6 -2.99599 -0.00170 0.00000 0.01391 0.01405 -2.98193 D7 3.00873 0.00028 0.00000 -0.01847 -0.01872 2.99001 D8 0.01987 -0.00081 0.00000 -0.00302 -0.00308 0.01679 D9 0.34087 -0.00095 0.00000 0.09824 0.09778 0.43864 D10 -2.78932 -0.00021 0.00000 0.09224 0.09191 -2.69741 D11 -3.07678 -0.00048 0.00000 -0.01022 -0.01052 -3.08730 D12 0.07622 0.00027 0.00000 -0.01622 -0.01639 0.05983 D13 -2.92184 -0.00152 0.00000 0.01492 0.01508 -2.90677 D14 0.06340 -0.00035 0.00000 0.00153 0.00175 0.06514 D15 -1.17750 -0.00452 0.00000 0.04161 0.04189 -1.13561 D16 1.80774 -0.00334 0.00000 0.02822 0.02856 1.83630 D17 0.43490 0.00011 0.00000 0.11227 0.11164 0.54654 D18 -2.86305 0.00128 0.00000 0.09889 0.09831 -2.76474 D19 0.92177 -0.00086 0.00000 -0.04144 -0.04138 0.88039 D20 3.05793 -0.00042 0.00000 -0.03578 -0.03568 3.02225 D21 -1.18510 0.00031 0.00000 -0.02318 -0.02335 -1.20845 D22 -0.45539 -0.00019 0.00000 -0.11347 -0.11289 -0.56828 D23 2.66634 -0.00097 0.00000 -0.10996 -0.10955 2.55678 D24 2.89184 0.00135 0.00000 -0.01935 -0.01903 2.87282 D25 -0.26961 0.00056 0.00000 -0.01584 -0.01569 -0.28531 D26 1.22162 0.00465 0.00000 -0.03707 -0.03727 1.18435 D27 -1.93984 0.00386 0.00000 -0.03355 -0.03394 -1.97378 D28 -1.89449 0.00000 0.00000 0.05428 0.05428 -1.84021 D29 0.06789 0.00080 0.00000 0.00892 0.00881 0.07671 D30 -3.08538 0.00004 0.00000 0.01511 0.01484 -3.07054 D31 -3.05312 0.00161 0.00000 0.00535 0.00542 -3.04770 D32 0.07679 0.00085 0.00000 0.01154 0.01144 0.08823 D33 -3.11032 0.00042 0.00000 -0.00028 -0.00019 -3.11050 D34 0.02912 0.00042 0.00000 -0.00230 -0.00220 0.02691 D35 0.00977 -0.00042 0.00000 0.00332 0.00322 0.01300 D36 -3.13398 -0.00042 0.00000 0.00130 0.00121 -3.13277 D37 3.12915 -0.00040 0.00000 0.00605 0.00599 3.13514 D38 0.00051 -0.00040 0.00000 0.00691 0.00685 0.00735 D39 -0.00013 0.00040 0.00000 -0.00036 -0.00030 -0.00043 D40 -3.12877 0.00040 0.00000 0.00049 0.00055 -3.12822 Item Value Threshold Converged? Maximum Force 0.012128 0.000450 NO RMS Force 0.002157 0.000300 NO Maximum Displacement 0.174610 0.001800 NO RMS Displacement 0.052213 0.001200 NO Predicted change in Energy= 1.651900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.540120 0.425251 1.729144 2 6 0 0.211519 -0.790450 1.142127 3 6 0 -0.678262 1.538649 -0.010608 4 6 0 0.084211 1.626264 1.148963 5 1 0 1.255777 0.464627 2.553202 6 1 0 0.452352 2.582415 1.506707 7 1 0 -0.877229 2.418148 -0.625416 8 1 0 0.638425 -1.715581 1.533804 9 16 0 1.423715 -0.369426 -0.744894 10 8 0 2.781034 -0.430491 -0.297696 11 8 0 0.652891 0.814514 -1.163932 12 6 0 -1.554051 0.350587 -0.213367 13 6 0 -1.039624 -0.919668 0.366128 14 6 0 -2.722310 0.464307 -0.859001 15 6 0 -1.652996 -2.102640 0.213652 16 1 0 -3.405036 -0.360970 -1.007010 17 1 0 -3.081447 1.391564 -1.282553 18 1 0 -2.569722 -2.234371 -0.340402 19 1 0 -1.286262 -3.021920 0.643975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389423 0.000000 3 C 2.398093 2.746855 0.000000 4 C 1.409573 2.420075 1.390556 0.000000 5 H 1.092148 2.157968 3.386319 2.166531 0.000000 6 H 2.170377 3.401049 2.161014 1.085234 2.495129 7 H 3.394771 3.821607 1.091373 2.167917 4.297624 8 H 2.151972 1.091571 3.835217 3.409280 2.484674 9 S 2.744652 2.282001 2.932275 3.060024 3.406066 10 O 3.140394 2.967334 3.990823 3.687266 3.354887 11 O 2.921323 2.844051 1.904336 2.516311 3.781928 12 C 2.857354 2.501313 1.489835 2.483384 3.944875 13 C 2.482380 1.477914 2.513132 2.890952 3.459542 14 C 4.164549 3.766468 2.460104 3.641239 5.241022 15 C 3.673786 2.461773 3.776160 4.218699 4.530487 16 H 4.865073 4.228796 3.469390 4.557649 5.922829 17 H 4.808308 4.635071 2.723008 3.998593 5.863765 18 H 4.585600 3.466713 4.233446 4.915900 5.503815 19 H 4.049228 2.733305 4.647250 4.872250 4.718381 6 7 8 9 10 6 H 0.000000 7 H 2.518078 0.000000 8 H 4.302107 4.903790 0.000000 9 S 3.837527 3.616516 2.760666 0.000000 10 O 4.213815 4.648122 3.097842 1.430395 0.000000 11 O 3.209050 2.280988 3.698563 1.473593 2.613312 12 C 3.459098 2.214200 3.482615 3.109345 4.405696 13 C 3.973851 3.485763 2.193808 2.757748 3.908630 14 C 4.490149 2.697477 4.666044 4.230562 5.603796 15 C 5.296624 4.662979 2.672681 3.659098 4.766360 16 H 5.464589 3.776099 4.963898 4.835868 6.226992 17 H 4.656805 2.518786 5.605681 4.866893 6.217598 18 H 5.978810 4.959002 3.751532 4.425966 5.646804 19 H 5.930906 5.601160 2.490529 4.038398 4.913771 11 12 13 14 15 11 O 0.000000 12 C 2.447324 0.000000 13 C 2.865846 1.487950 0.000000 14 C 3.406994 1.339629 2.499552 0.000000 15 C 3.965431 2.492079 1.341230 2.980475 0.000000 16 H 4.227666 2.135961 2.791564 1.081251 2.755554 17 H 3.780521 2.135353 3.496996 1.080825 4.060612 18 H 4.512110 2.780240 2.137482 2.752289 1.079219 19 H 4.663375 3.490064 2.134828 4.058934 1.079234 16 17 18 19 16 H 0.000000 17 H 1.803333 0.000000 18 H 2.156792 3.781127 0.000000 19 H 3.780953 5.139362 1.799027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571666 -0.346900 1.728663 2 6 0 -0.210287 0.839438 1.102162 3 6 0 0.655283 -1.547558 0.054188 4 6 0 -0.128485 -1.577175 1.202438 5 1 0 -1.301970 -0.341934 2.540708 6 1 0 -0.520587 -2.512201 1.589367 7 1 0 0.848231 -2.453270 -0.523352 8 1 0 -0.626416 1.786377 1.450974 9 16 0 -1.397612 0.368931 -0.788977 10 8 0 -2.761020 0.471526 -0.368712 11 8 0 -0.642062 -0.843854 -1.149221 12 6 0 1.556560 -0.384118 -0.177575 13 6 0 1.056192 0.916369 0.344307 14 6 0 2.733386 -0.543448 -0.797494 15 6 0 1.694180 2.081387 0.158290 16 1 0 3.433917 0.263106 -0.964316 17 1 0 3.082276 -1.492498 -1.179282 18 1 0 2.622587 2.175327 -0.383880 19 1 0 1.337430 3.022861 0.547008 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5720548 0.9442816 0.8594859 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.1870122499 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.018562 0.004821 0.006587 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.629259790526E-02 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0002 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 0.000538625 0.005312082 0.000802857 2 6 0.000941397 -0.003105517 -0.003094929 3 6 0.000304699 -0.001667649 -0.005240501 4 6 0.003762837 -0.001380159 0.004000523 5 1 -0.000290645 0.000029521 0.000183804 6 1 -0.000255591 0.000013292 0.000322049 7 1 -0.000427546 0.000459131 0.000078055 8 1 -0.000141642 -0.000222011 0.000406700 9 16 0.000670917 -0.003905754 0.002348496 10 8 0.000416997 -0.000079469 0.000393898 11 8 -0.003828159 0.005000921 0.000020231 12 6 -0.001266478 -0.000329516 -0.000268113 13 6 -0.000641240 -0.000173747 0.000024129 14 6 0.000109209 -0.000098876 0.000132292 15 6 0.000056004 0.000164702 -0.000041104 16 1 0.000028556 -0.000007931 -0.000050547 17 1 -0.000002025 -0.000002248 0.000024512 18 1 0.000017116 -0.000005087 -0.000052136 19 1 0.000006971 -0.000001684 0.000009784 ------------------------------------------------------------------- Cartesian Forces: Max 0.005312082 RMS 0.001757762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005761409 RMS 0.001218979 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04652 0.00207 0.00785 0.01073 0.01265 Eigenvalues --- 0.01710 0.01828 0.01938 0.01981 0.02082 Eigenvalues --- 0.02365 0.02861 0.04031 0.04414 0.04527 Eigenvalues --- 0.04745 0.06932 0.07831 0.08526 0.08576 Eigenvalues --- 0.08771 0.10159 0.10475 0.10684 0.10798 Eigenvalues --- 0.10922 0.13820 0.14120 0.14853 0.15608 Eigenvalues --- 0.17928 0.19375 0.25988 0.26325 0.26849 Eigenvalues --- 0.26932 0.27256 0.27926 0.27944 0.28092 Eigenvalues --- 0.30575 0.36939 0.37793 0.39102 0.45852 Eigenvalues --- 0.49729 0.56976 0.60711 0.73634 0.75617 Eigenvalues --- 0.77176 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 D4 1 0.76956 0.20632 -0.19809 -0.17656 0.17519 R12 D22 D10 D18 D23 1 -0.17351 0.16885 -0.16025 -0.15126 0.13738 RFO step: Lambda0=7.602083776D-04 Lambda=-3.76976494D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01823155 RMS(Int)= 0.00018104 Iteration 2 RMS(Cart)= 0.00025245 RMS(Int)= 0.00006876 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62563 0.00399 0.00000 -0.00424 -0.00423 2.62140 R2 2.66371 -0.00241 0.00000 0.00637 0.00638 2.67009 R3 2.06386 -0.00005 0.00000 -0.00041 -0.00041 2.06345 R4 2.06277 0.00028 0.00000 0.00025 0.00025 2.06302 R5 2.79285 0.00092 0.00000 -0.00017 -0.00016 2.79269 R6 2.62777 0.00428 0.00000 -0.00529 -0.00530 2.62247 R7 2.06240 0.00040 0.00000 0.00043 0.00043 2.06283 R8 3.59867 -0.00397 0.00000 0.09154 0.09154 3.69021 R9 2.81538 0.00071 0.00000 -0.00277 -0.00279 2.81259 R10 2.05079 0.00003 0.00000 0.00043 0.00043 2.05122 R11 2.70306 0.00052 0.00000 -0.00192 -0.00192 2.70114 R12 2.78469 0.00455 0.00000 -0.00609 -0.00609 2.77859 R13 2.81182 0.00016 0.00000 0.00013 0.00012 2.81194 R14 2.53153 -0.00018 0.00000 0.00047 0.00047 2.53200 R15 2.53456 -0.00017 0.00000 0.00037 0.00037 2.53493 R16 2.04327 -0.00001 0.00000 -0.00019 -0.00019 2.04308 R17 2.04246 -0.00001 0.00000 0.00001 0.00001 2.04247 R18 2.03943 0.00001 0.00000 0.00019 0.00019 2.03962 R19 2.03946 0.00001 0.00000 0.00012 0.00012 2.03958 A1 2.08877 -0.00021 0.00000 0.00308 0.00291 2.09167 A2 2.10053 0.00012 0.00000 0.00110 0.00117 2.10169 A3 2.08494 0.00008 0.00000 -0.00287 -0.00281 2.08212 A4 2.09147 -0.00012 0.00000 0.00193 0.00188 2.09335 A5 2.09272 0.00004 0.00000 0.00690 0.00663 2.09935 A6 2.03240 -0.00008 0.00000 0.00086 0.00080 2.03320 A7 2.11642 -0.00041 0.00000 -0.00066 -0.00070 2.11571 A8 1.71702 -0.00120 0.00000 -0.01977 -0.01970 1.69732 A9 2.07837 0.00063 0.00000 0.01037 0.01006 2.08844 A10 1.66363 0.00172 0.00000 0.00394 0.00390 1.66753 A11 2.04744 -0.00013 0.00000 -0.00208 -0.00211 2.04533 A12 1.59605 -0.00082 0.00000 -0.00893 -0.00881 1.58724 A13 2.05657 -0.00034 0.00000 0.00492 0.00470 2.06127 A14 2.10052 -0.00005 0.00000 -0.00423 -0.00417 2.09635 A15 2.11345 0.00038 0.00000 0.00151 0.00157 2.11502 A16 2.23899 0.00024 0.00000 0.00761 0.00761 2.24661 A17 2.09317 -0.00576 0.00000 -0.01525 -0.01525 2.07792 A18 2.00925 -0.00056 0.00000 0.00379 0.00359 2.01284 A19 2.10661 0.00039 0.00000 -0.00101 -0.00092 2.10569 A20 2.16720 0.00017 0.00000 -0.00281 -0.00272 2.16448 A21 2.00703 0.00035 0.00000 0.00464 0.00447 2.01150 A22 2.12229 -0.00010 0.00000 -0.00293 -0.00284 2.11944 A23 2.15385 -0.00024 0.00000 -0.00171 -0.00162 2.15223 A24 2.15535 0.00001 0.00000 0.00053 0.00053 2.15588 A25 2.15492 -0.00001 0.00000 -0.00049 -0.00049 2.15443 A26 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A27 2.15854 0.00000 0.00000 -0.00004 -0.00004 2.15850 A28 2.15382 -0.00001 0.00000 0.00011 0.00011 2.15393 A29 1.97075 0.00001 0.00000 -0.00006 -0.00006 1.97069 D1 3.04263 0.00012 0.00000 0.00515 0.00515 3.04777 D2 -0.49634 -0.00034 0.00000 0.03297 0.03299 -0.46335 D3 0.04520 0.00023 0.00000 -0.00511 -0.00513 0.04007 D4 2.78942 -0.00023 0.00000 0.02270 0.02272 2.81213 D5 -0.00871 0.00036 0.00000 0.00531 0.00530 -0.00341 D6 -2.98193 0.00044 0.00000 -0.00942 -0.00940 -2.99133 D7 2.99001 0.00026 0.00000 0.01581 0.01578 3.00579 D8 0.01679 0.00033 0.00000 0.00108 0.00109 0.01787 D9 0.43864 0.00041 0.00000 -0.03360 -0.03364 0.40501 D10 -2.69741 0.00013 0.00000 -0.03335 -0.03338 -2.73078 D11 -3.08730 -0.00004 0.00000 -0.00652 -0.00653 -3.09384 D12 0.05983 -0.00032 0.00000 -0.00627 -0.00628 0.05356 D13 -2.90677 0.00032 0.00000 -0.01159 -0.01160 -2.91836 D14 0.06514 0.00020 0.00000 0.00268 0.00269 0.06783 D15 -1.13561 0.00149 0.00000 -0.01987 -0.01983 -1.15544 D16 1.83630 0.00138 0.00000 -0.00561 -0.00554 1.83076 D17 0.54654 -0.00002 0.00000 -0.03946 -0.03954 0.50699 D18 -2.76474 -0.00013 0.00000 -0.02520 -0.02526 -2.79000 D19 0.88039 0.00071 0.00000 0.02344 0.02345 0.90384 D20 3.02225 0.00045 0.00000 0.01963 0.01964 3.04189 D21 -1.20845 0.00035 0.00000 0.01678 0.01676 -1.19169 D22 -0.56828 0.00003 0.00000 0.03619 0.03626 -0.53202 D23 2.55678 0.00029 0.00000 0.03364 0.03369 2.59048 D24 2.87282 -0.00024 0.00000 0.00927 0.00929 2.88210 D25 -0.28531 0.00003 0.00000 0.00672 0.00672 -0.27859 D26 1.18435 -0.00174 0.00000 0.00967 0.00965 1.19400 D27 -1.97378 -0.00147 0.00000 0.00712 0.00709 -1.96669 D28 -1.84021 0.00050 0.00000 -0.01794 -0.01794 -1.85815 D29 0.07671 -0.00028 0.00000 -0.00017 -0.00017 0.07654 D30 -3.07054 0.00000 0.00000 -0.00043 -0.00044 -3.07098 D31 -3.04770 -0.00055 0.00000 0.00246 0.00247 -3.04524 D32 0.08823 -0.00027 0.00000 0.00220 0.00220 0.09043 D33 -3.11050 -0.00019 0.00000 0.00030 0.00031 -3.11019 D34 0.02691 -0.00016 0.00000 0.00150 0.00150 0.02842 D35 0.01300 0.00009 0.00000 -0.00242 -0.00243 0.01057 D36 -3.13277 0.00012 0.00000 -0.00123 -0.00123 -3.13400 D37 3.13514 0.00020 0.00000 0.00021 0.00020 3.13534 D38 0.00735 0.00015 0.00000 -0.00052 -0.00052 0.00683 D39 -0.00043 -0.00011 0.00000 0.00046 0.00047 0.00003 D40 -3.12822 -0.00015 0.00000 -0.00027 -0.00026 -3.12848 Item Value Threshold Converged? Maximum Force 0.005761 0.000450 NO RMS Force 0.001219 0.000300 NO Maximum Displacement 0.072952 0.001800 NO RMS Displacement 0.018256 0.001200 NO Predicted change in Energy= 1.968074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546016 0.429740 1.731845 2 6 0 0.200752 -0.787715 1.163619 3 6 0 -0.696563 1.548891 0.007591 4 6 0 0.089447 1.632793 1.148205 5 1 0 1.267609 0.473067 2.550221 6 1 0 0.467262 2.587109 1.501418 7 1 0 -0.905378 2.430185 -0.601763 8 1 0 0.623186 -1.713188 1.559676 9 16 0 1.418856 -0.375300 -0.758447 10 8 0 2.773058 -0.469096 -0.310707 11 8 0 0.670136 0.817799 -1.180253 12 6 0 -1.557492 0.353969 -0.207296 13 6 0 -1.040779 -0.915413 0.372244 14 6 0 -2.721475 0.459693 -0.862459 15 6 0 -1.646184 -2.100980 0.206884 16 1 0 -3.395465 -0.370820 -1.020159 17 1 0 -3.084751 1.385470 -1.285729 18 1 0 -2.555914 -2.234702 -0.358305 19 1 0 -1.279215 -3.020693 0.636235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387186 0.000000 3 C 2.401989 2.757046 0.000000 4 C 1.412950 2.423115 1.387750 0.000000 5 H 1.091931 2.156483 3.388264 2.167643 0.000000 6 H 2.171068 3.402143 2.159608 1.085460 2.491930 7 H 3.399125 3.833403 1.091602 2.165155 4.299672 8 H 2.151218 1.091701 3.846019 3.413176 2.485190 9 S 2.758894 2.312618 2.960460 3.071659 3.419048 10 O 3.152720 2.981931 4.026395 3.707847 3.367337 11 O 2.940460 2.879536 1.952777 2.534389 3.793712 12 C 2.861949 2.504850 1.488360 2.487003 3.949592 13 C 2.485130 1.477830 2.514806 2.893593 3.464118 14 C 4.172266 3.768346 2.458375 3.649687 5.249700 15 C 3.679102 2.459915 3.776646 4.223690 4.539509 16 H 4.873365 4.227938 3.467799 4.567371 5.933297 17 H 4.816808 4.638596 2.720813 4.007584 5.872821 18 H 4.592379 3.465434 4.231624 4.921893 5.514605 19 H 4.054296 2.730316 4.649276 4.877528 4.728214 6 7 8 9 10 6 H 0.000000 7 H 2.516374 0.000000 8 H 4.303517 4.916896 0.000000 9 S 3.845568 3.646555 2.792263 0.000000 10 O 4.235668 4.692700 3.109348 1.429382 0.000000 11 O 3.219158 2.327378 3.730323 1.470369 2.614285 12 C 3.465004 2.211681 3.485783 3.113559 4.409285 13 C 3.977045 3.487126 2.194361 2.760432 3.900125 14 C 4.503539 2.692398 4.666359 4.224970 5.599730 15 C 5.302891 4.661991 2.670294 3.647507 4.739266 16 H 5.479814 3.771103 4.960550 4.821431 6.209964 17 H 4.672143 2.511753 5.607745 4.864238 6.221255 18 H 5.987323 4.954262 3.749307 4.406392 5.614051 19 H 5.936848 5.602184 2.486250 4.027757 4.881419 11 12 13 14 15 11 O 0.000000 12 C 2.474694 0.000000 13 C 2.888165 1.488014 0.000000 14 C 3.425239 1.339878 2.498029 0.000000 15 C 3.976023 2.491221 1.341428 2.976036 0.000000 16 H 4.238815 2.136401 2.789249 1.081150 2.749376 17 H 3.799020 2.135306 3.495820 1.080828 4.056193 18 H 4.516720 2.778645 2.137723 2.746152 1.079318 19 H 4.672645 3.489602 2.135122 4.054539 1.079297 16 17 18 19 16 H 0.000000 17 H 1.803227 0.000000 18 H 2.148709 3.774312 0.000000 19 H 3.774120 5.134995 1.799125 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.568104 -0.384848 1.730434 2 6 0 -0.203223 0.816075 1.139730 3 6 0 0.685747 -1.554609 0.048450 4 6 0 -0.115984 -1.605133 1.180054 5 1 0 -1.300785 -0.402699 2.539861 6 1 0 -0.507950 -2.547527 1.549486 7 1 0 0.893709 -2.451404 -0.538156 8 1 0 -0.621529 1.754303 1.509269 9 16 0 -1.400038 0.372300 -0.788714 10 8 0 -2.758998 0.489327 -0.361322 11 8 0 -0.657834 -0.837226 -1.173634 12 6 0 1.561355 -0.373261 -0.181640 13 6 0 1.049817 0.913825 0.362351 14 6 0 2.732727 -0.505039 -0.818659 15 6 0 1.669191 2.089421 0.178567 16 1 0 3.417019 0.315117 -0.985912 17 1 0 3.092239 -1.443610 -1.216183 18 1 0 2.587563 2.201519 -0.377271 19 1 0 1.305846 3.022103 0.582258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5558784 0.9415013 0.8584687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6478201815 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008020 -0.001096 -0.002941 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.643183408334E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0002 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 -0.000006309 -0.000881349 -0.000073556 2 6 -0.000423023 0.000419753 0.000563890 3 6 -0.000472007 0.000457567 0.001201537 4 6 -0.000608194 0.000272953 -0.000745462 5 1 0.000084833 0.000012983 -0.000049821 6 1 0.000090790 0.000000105 -0.000088040 7 1 0.000137758 -0.000130197 -0.000050092 8 1 0.000060110 0.000037598 -0.000104962 9 16 -0.000010616 0.000663493 -0.000262926 10 8 0.000004821 -0.000008347 -0.000139814 11 8 0.000617906 -0.000911157 -0.000142149 12 6 0.000417784 0.000030719 -0.000023248 13 6 0.000128148 0.000045675 -0.000014215 14 6 -0.000004535 0.000025508 -0.000062887 15 6 -0.000007870 -0.000035071 -0.000015278 16 1 -0.000008632 -0.000001858 0.000012934 17 1 -0.000000571 0.000002379 -0.000010197 18 1 0.000000608 -0.000001801 0.000008338 19 1 -0.000001004 0.000001050 -0.000004052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201537 RMS 0.000334409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001214133 RMS 0.000231302 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05931 0.00201 0.00824 0.01075 0.01321 Eigenvalues --- 0.01709 0.01830 0.01938 0.01985 0.02107 Eigenvalues --- 0.02425 0.02864 0.04050 0.04414 0.04535 Eigenvalues --- 0.04757 0.06934 0.07872 0.08527 0.08579 Eigenvalues --- 0.08789 0.10174 0.10486 0.10686 0.10800 Eigenvalues --- 0.10933 0.13838 0.14127 0.14854 0.15616 Eigenvalues --- 0.17931 0.19386 0.25988 0.26332 0.26849 Eigenvalues --- 0.26932 0.27259 0.27932 0.27944 0.28093 Eigenvalues --- 0.30928 0.36956 0.37809 0.39105 0.45855 Eigenvalues --- 0.49730 0.57003 0.60729 0.73629 0.75617 Eigenvalues --- 0.77176 Eigenvectors required to have negative eigenvalues: R8 D2 D9 R12 D17 1 0.76546 0.20379 -0.19680 -0.18166 -0.17888 D4 D22 D10 D18 R2 1 0.17242 0.16970 -0.16296 -0.15099 0.14133 RFO step: Lambda0=2.897370979D-05 Lambda=-1.21795816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00403501 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62140 -0.00053 0.00000 0.00148 0.00148 2.62288 R2 2.67009 0.00049 0.00000 -0.00159 -0.00158 2.66850 R3 2.06345 0.00002 0.00000 0.00006 0.00006 2.06351 R4 2.06302 -0.00005 0.00000 0.00001 0.00001 2.06303 R5 2.79269 -0.00023 0.00000 0.00000 0.00000 2.79269 R6 2.62247 -0.00074 0.00000 0.00141 0.00141 2.62388 R7 2.06283 -0.00010 0.00000 -0.00009 -0.00009 2.06274 R8 3.69021 0.00086 0.00000 -0.01691 -0.01691 3.67331 R9 2.81259 -0.00018 0.00000 0.00035 0.00035 2.81295 R10 2.05122 0.00000 0.00000 -0.00005 -0.00005 2.05117 R11 2.70114 -0.00004 0.00000 0.00054 0.00054 2.70168 R12 2.77859 -0.00065 0.00000 0.00198 0.00198 2.78057 R13 2.81194 -0.00008 0.00000 -0.00006 -0.00006 2.81188 R14 2.53200 0.00004 0.00000 -0.00003 -0.00003 2.53197 R15 2.53493 0.00004 0.00000 -0.00007 -0.00007 2.53487 R16 2.04308 0.00000 0.00000 0.00004 0.00004 2.04312 R17 2.04247 0.00001 0.00000 0.00000 0.00000 2.04247 R18 2.03962 0.00000 0.00000 -0.00003 -0.00003 2.03958 R19 2.03958 0.00000 0.00000 -0.00002 -0.00002 2.03955 A1 2.09167 0.00001 0.00000 -0.00064 -0.00065 2.09102 A2 2.10169 0.00001 0.00000 -0.00026 -0.00026 2.10144 A3 2.08212 -0.00001 0.00000 0.00067 0.00067 2.08279 A4 2.09335 0.00000 0.00000 -0.00062 -0.00062 2.09272 A5 2.09935 0.00005 0.00000 -0.00096 -0.00097 2.09839 A6 2.03320 0.00000 0.00000 -0.00011 -0.00011 2.03309 A7 2.11571 0.00009 0.00000 -0.00017 -0.00017 2.11555 A8 1.69732 0.00016 0.00000 0.00309 0.00309 1.70041 A9 2.08844 -0.00004 0.00000 -0.00079 -0.00079 2.08765 A10 1.66753 -0.00033 0.00000 -0.00045 -0.00045 1.66708 A11 2.04533 -0.00004 0.00000 0.00037 0.00037 2.04570 A12 1.58724 0.00010 0.00000 -0.00064 -0.00064 1.58659 A13 2.06127 0.00000 0.00000 -0.00075 -0.00076 2.06051 A14 2.09635 0.00004 0.00000 0.00090 0.00090 2.09725 A15 2.11502 -0.00004 0.00000 -0.00048 -0.00048 2.11454 A16 2.24661 -0.00002 0.00000 -0.00165 -0.00165 2.24495 A17 2.07792 0.00121 0.00000 0.00289 0.00289 2.08082 A18 2.01284 0.00017 0.00000 -0.00054 -0.00055 2.01229 A19 2.10569 -0.00012 0.00000 0.00011 0.00011 2.10581 A20 2.16448 -0.00005 0.00000 0.00046 0.00046 2.16494 A21 2.01150 -0.00010 0.00000 -0.00072 -0.00073 2.01077 A22 2.11944 0.00005 0.00000 0.00045 0.00045 2.11990 A23 2.15223 0.00006 0.00000 0.00028 0.00028 2.15251 A24 2.15588 0.00000 0.00000 -0.00011 -0.00011 2.15577 A25 2.15443 0.00001 0.00000 0.00010 0.00010 2.15453 A26 1.97287 0.00000 0.00000 0.00001 0.00001 1.97288 A27 2.15850 0.00000 0.00000 0.00002 0.00002 2.15852 A28 2.15393 0.00000 0.00000 -0.00001 -0.00001 2.15392 A29 1.97069 0.00000 0.00000 -0.00001 -0.00001 1.97068 D1 3.04777 -0.00004 0.00000 -0.00059 -0.00059 3.04718 D2 -0.46335 0.00014 0.00000 -0.00584 -0.00584 -0.46919 D3 0.04007 -0.00006 0.00000 0.00142 0.00142 0.04149 D4 2.81213 0.00012 0.00000 -0.00383 -0.00383 2.80830 D5 -0.00341 -0.00007 0.00000 -0.00059 -0.00059 -0.00400 D6 -2.99133 -0.00008 0.00000 0.00193 0.00193 -2.98940 D7 3.00579 -0.00005 0.00000 -0.00264 -0.00264 3.00315 D8 0.01787 -0.00006 0.00000 -0.00013 -0.00013 0.01775 D9 0.40501 -0.00013 0.00000 0.00739 0.00739 0.41240 D10 -2.73078 -0.00010 0.00000 0.00664 0.00664 -2.72414 D11 -3.09384 0.00005 0.00000 0.00221 0.00221 -3.09162 D12 0.05356 0.00007 0.00000 0.00146 0.00146 0.05502 D13 -2.91836 -0.00004 0.00000 0.00273 0.00273 -2.91563 D14 0.06783 -0.00001 0.00000 0.00031 0.00032 0.06815 D15 -1.15544 -0.00030 0.00000 0.00414 0.00414 -1.15129 D16 1.83076 -0.00028 0.00000 0.00172 0.00173 1.83249 D17 0.50699 -0.00009 0.00000 0.00505 0.00505 0.51205 D18 -2.79000 -0.00007 0.00000 0.00264 0.00264 -2.78736 D19 0.90384 -0.00022 0.00000 -0.00703 -0.00703 0.89681 D20 3.04189 -0.00016 0.00000 -0.00669 -0.00669 3.03520 D21 -1.19169 -0.00021 0.00000 -0.00642 -0.00642 -1.19810 D22 -0.53202 0.00007 0.00000 -0.00312 -0.00312 -0.53514 D23 2.59048 0.00003 0.00000 -0.00164 -0.00164 2.58884 D24 2.88210 0.00000 0.00000 -0.00081 -0.00081 2.88129 D25 -0.27859 -0.00005 0.00000 0.00067 0.00067 -0.27792 D26 1.19400 0.00031 0.00000 -0.00001 -0.00001 1.19399 D27 -1.96669 0.00027 0.00000 0.00148 0.00148 -1.96522 D28 -1.85815 -0.00028 0.00000 0.00272 0.00272 -1.85543 D29 0.07654 0.00002 0.00000 -0.00292 -0.00292 0.07361 D30 -3.07098 -0.00001 0.00000 -0.00215 -0.00215 -3.07314 D31 -3.04524 0.00007 0.00000 -0.00446 -0.00445 -3.04969 D32 0.09043 0.00004 0.00000 -0.00369 -0.00369 0.08674 D33 -3.11019 0.00004 0.00000 -0.00095 -0.00094 -3.11114 D34 0.02842 0.00003 0.00000 -0.00104 -0.00104 0.02738 D35 0.01057 -0.00001 0.00000 0.00066 0.00066 0.01123 D36 -3.13400 -0.00002 0.00000 0.00057 0.00057 -3.13344 D37 3.13534 -0.00002 0.00000 0.00034 0.00034 3.13568 D38 0.00683 -0.00002 0.00000 0.00052 0.00052 0.00735 D39 0.00003 0.00001 0.00000 -0.00047 -0.00047 -0.00044 D40 -3.12848 0.00001 0.00000 -0.00029 -0.00029 -3.12877 Item Value Threshold Converged? Maximum Force 0.001214 0.000450 NO RMS Force 0.000231 0.000300 YES Maximum Displacement 0.019430 0.001800 NO RMS Displacement 0.004035 0.001200 NO Predicted change in Energy= 8.404190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546200 0.428568 1.731171 2 6 0 0.202863 -0.788585 1.159227 3 6 0 -0.694499 1.547358 0.006207 4 6 0 0.089258 1.631337 1.149271 5 1 0 1.267862 0.470603 2.549597 6 1 0 0.465973 2.585883 1.502951 7 1 0 -0.901564 2.428647 -0.603663 8 1 0 0.626324 -1.714170 1.553944 9 16 0 1.419083 -0.373661 -0.754479 10 8 0 2.775304 -0.458814 -0.310231 11 8 0 0.663850 0.816483 -1.176666 12 6 0 -1.557179 0.353352 -0.208054 13 6 0 -1.041273 -0.916118 0.371928 14 6 0 -2.720468 0.459953 -0.864271 15 6 0 -1.648764 -2.101013 0.209714 16 1 0 -3.395060 -0.370058 -1.022199 17 1 0 -3.082605 1.385890 -1.288170 18 1 0 -2.560227 -2.234179 -0.352775 19 1 0 -1.281974 -3.020665 0.639318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387970 0.000000 3 C 2.401359 2.755239 0.000000 4 C 1.412111 2.422608 1.388497 0.000000 5 H 1.091964 2.157059 3.388082 2.167331 0.000000 6 H 2.170836 3.402118 2.159971 1.085431 2.492570 7 H 3.398203 3.831204 1.091553 2.165689 4.299232 8 H 2.151547 1.091708 3.844168 3.412421 2.485182 9 S 2.753898 2.305130 2.955704 3.068015 3.413586 10 O 3.150186 2.980857 4.020497 3.703204 3.363750 11 O 2.935955 2.871437 1.943831 2.530637 3.790712 12 C 2.861897 2.504242 1.488547 2.487234 3.949588 13 C 2.485113 1.477829 2.514501 2.893422 3.463718 14 C 4.172340 3.768191 2.458603 3.649802 5.249894 15 C 3.678515 2.460197 3.776592 4.223023 4.538168 16 H 4.873641 4.228338 3.468015 4.567421 5.933573 17 H 4.816753 4.638146 2.721127 4.007752 5.873055 18 H 4.591616 3.465626 4.232000 4.921192 5.513064 19 H 4.053587 2.730793 4.648955 4.876623 4.726498 6 7 8 9 10 6 H 0.000000 7 H 2.516486 0.000000 8 H 4.303343 4.914534 0.000000 9 S 3.842305 3.641577 2.784645 0.000000 10 O 4.229754 4.684325 3.109531 1.429665 0.000000 11 O 3.217184 2.319036 3.723150 1.471415 2.614447 12 C 3.464805 2.212055 3.485250 3.112117 4.409135 13 C 3.976809 3.486939 2.194294 2.759783 3.903937 14 C 4.502969 2.692969 4.666432 4.224080 5.599518 15 C 5.302034 4.662371 2.670698 3.650356 4.747582 16 H 5.479192 3.771663 4.961318 4.821583 6.211938 17 H 4.671482 2.512535 5.607508 4.862720 6.218875 18 H 5.986201 4.955406 3.749679 4.411101 5.623311 19 H 5.935870 5.602206 2.486980 4.030510 4.891444 11 12 13 14 15 11 O 0.000000 12 C 2.466915 0.000000 13 C 2.882272 1.487983 0.000000 14 C 3.417355 1.339860 2.498291 0.000000 15 C 3.972658 2.491350 1.341393 2.976666 0.000000 16 H 4.231606 2.136343 2.789639 1.081172 2.750157 17 H 3.791119 2.135348 3.496027 1.080830 4.056853 18 H 4.514423 2.778915 2.137687 2.746935 1.079302 19 H 4.669875 3.489666 2.135077 4.055212 1.079284 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149424 3.775281 0.000000 19 H 3.775114 5.135680 1.799094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571544 -0.375585 1.729627 2 6 0 -0.204794 0.821973 1.131456 3 6 0 0.679649 -1.553985 0.052601 4 6 0 -0.121423 -1.598589 1.185835 5 1 0 -1.305348 -0.387482 2.538191 6 1 0 -0.515119 -2.538933 1.558549 7 1 0 0.884374 -2.453330 -0.531139 8 1 0 -0.622231 1.762619 1.495817 9 16 0 -1.398535 0.372121 -0.788502 10 8 0 -2.759817 0.485323 -0.366554 11 8 0 -0.652310 -0.837728 -1.168603 12 6 0 1.560226 -0.376557 -0.179826 13 6 0 1.052014 0.913787 0.359457 14 6 0 2.731383 -0.514378 -0.815925 15 6 0 1.676587 2.086571 0.175544 16 1 0 3.418531 0.302964 -0.985379 17 1 0 3.087922 -1.455391 -1.210346 18 1 0 2.597627 2.193925 -0.376771 19 1 0 1.315235 3.021506 0.575762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5592373 0.9420312 0.8588287 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7590859115 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001844 0.000507 0.000883 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644069611877E-02 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0002 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 0.000001558 0.000041579 0.000025165 2 6 0.000009292 -0.000026241 0.000001487 3 6 -0.000044232 0.000008193 0.000001151 4 6 -0.000001922 -0.000011154 0.000004775 5 1 0.000005024 0.000003098 -0.000001776 6 1 0.000009491 0.000001286 -0.000006150 7 1 0.000006024 -0.000012831 -0.000003055 8 1 -0.000001743 -0.000004301 0.000002712 9 16 -0.000002611 -0.000037559 -0.000045047 10 8 -0.000010547 -0.000001884 0.000020724 11 8 0.000008803 0.000038494 0.000002523 12 6 0.000025561 0.000002567 0.000027312 13 6 -0.000007715 0.000002591 -0.000016285 14 6 0.000002196 -0.000001597 -0.000010251 15 6 0.000001672 -0.000001304 -0.000001906 16 1 -0.000000267 -0.000000094 -0.000000882 17 1 -0.000000364 0.000000063 -0.000000121 18 1 -0.000000364 -0.000000476 -0.000000200 19 1 0.000000145 -0.000000428 -0.000000176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045047 RMS 0.000015183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048841 RMS 0.000013081 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05819 0.00177 0.00866 0.01075 0.01340 Eigenvalues --- 0.01705 0.01830 0.01937 0.01984 0.02118 Eigenvalues --- 0.02448 0.02864 0.04040 0.04416 0.04540 Eigenvalues --- 0.04857 0.06941 0.07902 0.08527 0.08581 Eigenvalues --- 0.08800 0.10181 0.10486 0.10686 0.10801 Eigenvalues --- 0.10931 0.13841 0.14145 0.14854 0.15620 Eigenvalues --- 0.17934 0.19430 0.25988 0.26338 0.26849 Eigenvalues --- 0.26932 0.27261 0.27934 0.27945 0.28093 Eigenvalues --- 0.31372 0.36964 0.37812 0.39106 0.45855 Eigenvalues --- 0.49728 0.56999 0.60771 0.73614 0.75617 Eigenvalues --- 0.77176 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R12 1 0.77012 0.20254 -0.19712 -0.18112 -0.17971 D22 D4 D10 D18 R2 1 0.17047 0.16703 -0.16450 -0.14623 0.13958 RFO step: Lambda0=1.469864952D-09 Lambda=-2.03303015D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080041 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62288 0.00003 0.00000 0.00006 0.00006 2.62294 R2 2.66850 -0.00001 0.00000 -0.00003 -0.00003 2.66847 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00000 0.00000 2.06303 R5 2.79269 0.00002 0.00000 0.00000 0.00000 2.79269 R6 2.62388 0.00001 0.00000 0.00002 0.00002 2.62390 R7 2.06274 -0.00001 0.00000 -0.00003 -0.00003 2.06270 R8 3.67331 0.00001 0.00000 -0.00029 -0.00029 3.67302 R9 2.81295 -0.00002 0.00000 -0.00003 -0.00003 2.81292 R10 2.05117 0.00000 0.00000 0.00002 0.00002 2.05118 R11 2.70168 0.00000 0.00000 0.00002 0.00002 2.70169 R12 2.78057 0.00002 0.00000 0.00008 0.00008 2.78065 R13 2.81188 0.00001 0.00000 -0.00002 -0.00002 2.81186 R14 2.53197 0.00000 0.00000 0.00002 0.00002 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09102 -0.00001 0.00000 -0.00003 -0.00003 2.09100 A2 2.10144 0.00001 0.00000 0.00000 0.00000 2.10144 A3 2.08279 0.00000 0.00000 0.00000 0.00000 2.08279 A4 2.09272 0.00001 0.00000 0.00001 0.00001 2.09273 A5 2.09839 -0.00001 0.00000 -0.00006 -0.00006 2.09833 A6 2.03309 0.00000 0.00000 0.00002 0.00002 2.03311 A7 2.11555 -0.00001 0.00000 0.00003 0.00003 2.11558 A8 1.70041 0.00003 0.00000 -0.00008 -0.00008 1.70033 A9 2.08765 0.00000 0.00000 0.00002 0.00002 2.08766 A10 1.66708 -0.00001 0.00000 -0.00033 -0.00033 1.66675 A11 2.04570 0.00002 0.00000 0.00002 0.00002 2.04573 A12 1.58659 -0.00003 0.00000 0.00017 0.00017 1.58676 A13 2.06051 0.00002 0.00000 0.00001 0.00001 2.06053 A14 2.09725 -0.00001 0.00000 -0.00001 -0.00001 2.09724 A15 2.11454 -0.00001 0.00000 -0.00006 -0.00006 2.11448 A16 2.24495 0.00001 0.00000 -0.00003 -0.00003 2.24492 A17 2.08082 0.00000 0.00000 0.00003 0.00003 2.08084 A18 2.01229 0.00000 0.00000 0.00007 0.00007 2.01236 A19 2.10581 0.00000 0.00000 -0.00004 -0.00004 2.10577 A20 2.16494 0.00000 0.00000 -0.00003 -0.00003 2.16492 A21 2.01077 0.00000 0.00000 -0.00004 -0.00004 2.01073 A22 2.11990 0.00000 0.00000 0.00001 0.00001 2.11990 A23 2.15251 0.00000 0.00000 0.00003 0.00003 2.15254 A24 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97288 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15852 0.00000 0.00000 0.00002 0.00002 2.15854 A28 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04718 0.00000 0.00000 -0.00005 -0.00005 3.04713 D2 -0.46919 0.00000 0.00000 -0.00014 -0.00014 -0.46933 D3 0.04149 0.00001 0.00000 0.00016 0.00016 0.04165 D4 2.80830 0.00001 0.00000 0.00006 0.00006 2.80837 D5 -0.00400 0.00001 0.00000 -0.00021 -0.00021 -0.00421 D6 -2.98940 0.00001 0.00000 0.00016 0.00016 -2.98925 D7 3.00315 0.00000 0.00000 -0.00042 -0.00042 3.00273 D8 0.01775 0.00000 0.00000 -0.00005 -0.00005 0.01770 D9 0.41240 -0.00001 0.00000 0.00066 0.00066 0.41305 D10 -2.72414 0.00000 0.00000 0.00072 0.00072 -2.72342 D11 -3.09162 0.00000 0.00000 0.00057 0.00057 -3.09106 D12 0.05502 0.00000 0.00000 0.00063 0.00063 0.05565 D13 -2.91563 0.00000 0.00000 0.00033 0.00033 -2.91531 D14 0.06815 0.00000 0.00000 -0.00004 -0.00004 0.06811 D15 -1.15129 0.00001 0.00000 -0.00011 -0.00011 -1.15141 D16 1.83249 0.00000 0.00000 -0.00048 -0.00048 1.83201 D17 0.51205 -0.00001 0.00000 0.00004 0.00004 0.51208 D18 -2.78736 -0.00001 0.00000 -0.00033 -0.00033 -2.78769 D19 0.89681 0.00004 0.00000 0.00165 0.00165 0.89846 D20 3.03520 0.00004 0.00000 0.00160 0.00160 3.03680 D21 -1.19810 0.00005 0.00000 0.00161 0.00161 -1.19649 D22 -0.53514 0.00000 0.00000 0.00048 0.00048 -0.53466 D23 2.58884 0.00001 0.00000 0.00082 0.00082 2.58966 D24 2.88129 0.00000 0.00000 0.00020 0.00020 2.88149 D25 -0.27792 0.00000 0.00000 0.00054 0.00054 -0.27738 D26 1.19399 0.00002 0.00000 0.00048 0.00048 1.19447 D27 -1.96522 0.00002 0.00000 0.00082 0.00082 -1.96439 D28 -1.85543 0.00005 0.00000 -0.00036 -0.00036 -1.85579 D29 0.07361 0.00001 0.00000 -0.00078 -0.00078 0.07283 D30 -3.07314 0.00000 0.00000 -0.00084 -0.00084 -3.07398 D31 -3.04969 0.00000 0.00000 -0.00114 -0.00114 -3.05083 D32 0.08674 0.00000 0.00000 -0.00120 -0.00120 0.08555 D33 -3.11114 0.00000 0.00000 -0.00023 -0.00023 -3.11137 D34 0.02738 0.00000 0.00000 -0.00027 -0.00027 0.02710 D35 0.01123 0.00000 0.00000 0.00014 0.00014 0.01138 D36 -3.13344 0.00000 0.00000 0.00010 0.00010 -3.13334 D37 3.13568 0.00000 0.00000 -0.00009 -0.00009 3.13560 D38 0.00735 0.00000 0.00000 -0.00007 -0.00007 0.00729 D39 -0.00044 0.00000 0.00000 -0.00002 -0.00002 -0.00046 D40 -3.12877 0.00000 0.00000 0.00000 0.00000 -3.12877 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000801 0.001200 YES Predicted change in Energy=-1.009166D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546329 0.428567 1.731285 2 6 0 0.203164 -0.788529 1.159040 3 6 0 -0.694742 1.547518 0.006683 4 6 0 0.088993 1.631364 1.149789 5 1 0 1.268273 0.470556 2.549467 6 1 0 0.465652 2.585906 1.503563 7 1 0 -0.901861 2.428857 -0.603065 8 1 0 0.626940 -1.714131 1.553382 9 16 0 1.418221 -0.373496 -0.755413 10 8 0 2.774226 -0.460102 -0.310758 11 8 0 0.663909 0.817752 -1.176274 12 6 0 -1.557064 0.353348 -0.207983 13 6 0 -1.041193 -0.916081 0.372093 14 6 0 -2.719931 0.459706 -0.865006 15 6 0 -1.648906 -2.100926 0.210331 16 1 0 -3.394209 -0.370462 -1.023467 17 1 0 -3.082026 1.385593 -1.289054 18 1 0 -2.560572 -2.234102 -0.351823 19 1 0 -1.282098 -3.020528 0.640031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388002 0.000000 3 C 2.401366 2.755227 0.000000 4 C 1.412095 2.422602 1.388510 0.000000 5 H 1.091965 2.157090 3.388071 2.167320 0.000000 6 H 2.170824 3.402118 2.159957 1.085440 2.492553 7 H 3.398177 3.831145 1.091536 2.165707 4.299173 8 H 2.151581 1.091710 3.844147 3.412419 2.485226 9 S 2.754481 2.305157 2.955621 3.068567 3.414255 10 O 3.150111 2.979687 4.020578 3.703769 3.363764 11 O 2.935845 2.871605 1.943677 2.530427 3.790376 12 C 2.861936 2.504204 1.488531 2.487242 3.949658 13 C 2.485097 1.477829 2.514532 2.893372 3.463719 14 C 4.172547 3.768201 2.458571 3.649964 5.250192 15 C 3.678409 2.460203 3.776644 4.222897 4.538062 16 H 4.873904 4.228381 3.467993 4.567607 5.933961 17 H 4.816981 4.638151 2.721081 4.007957 5.873384 18 H 4.591511 3.465635 4.232079 4.921062 5.512958 19 H 4.053423 2.730786 4.648995 4.876457 4.726309 6 7 8 9 10 6 H 0.000000 7 H 2.516474 0.000000 8 H 4.303349 4.914453 0.000000 9 S 3.842971 3.641315 2.784593 0.000000 10 O 4.230773 4.684565 3.107804 1.429675 0.000000 11 O 3.216707 2.318591 3.723280 1.471456 2.614473 12 C 3.464836 2.212041 3.485218 3.111318 4.408213 13 C 3.976773 3.486970 2.194310 2.759417 3.902772 14 C 4.503198 2.692871 4.666445 4.222622 5.598125 15 C 5.301905 4.662470 2.670743 3.650197 4.746360 16 H 5.479463 3.771568 4.961374 4.819890 6.210119 17 H 4.671775 2.512390 5.607509 4.861213 6.217664 18 H 5.986064 4.955566 3.749721 4.410842 5.622174 19 H 5.935690 5.602291 2.487028 4.030603 4.890148 11 12 13 14 15 11 O 0.000000 12 C 2.466978 0.000000 13 C 2.882879 1.487971 0.000000 14 C 3.416937 1.339870 2.498272 0.000000 15 C 3.973722 2.491361 1.341395 2.976622 0.000000 16 H 4.231255 2.136355 2.789618 1.081174 2.750062 17 H 3.790408 2.135358 3.496014 1.080832 4.056822 18 H 4.515618 2.778959 2.137696 2.746880 1.079300 19 H 4.671006 3.489666 2.135070 4.055185 1.079286 16 17 18 19 16 H 0.000000 17 H 1.803254 0.000000 18 H 2.149234 3.775249 0.000000 19 H 3.775060 5.135661 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571707 -0.375624 1.729884 2 6 0 -0.205245 0.821910 1.131414 3 6 0 0.679778 -1.554059 0.053091 4 6 0 -0.121172 -1.598607 1.186429 5 1 0 -1.305718 -0.387543 2.538260 6 1 0 -0.514728 -2.538981 1.559245 7 1 0 0.884556 -2.453424 -0.530569 8 1 0 -0.623016 1.762533 1.495456 9 16 0 -1.397950 0.371900 -0.789183 10 8 0 -2.758975 0.486472 -0.366744 11 8 0 -0.652640 -0.838952 -1.168040 12 6 0 1.559916 -0.376415 -0.179793 13 6 0 1.051709 0.913845 0.359665 14 6 0 2.730620 -0.513923 -0.816812 15 6 0 1.676412 2.086629 0.176189 16 1 0 3.417401 0.303610 -0.986842 17 1 0 3.087141 -1.454858 -1.211440 18 1 0 2.597597 2.194069 -0.375863 19 1 0 1.315019 3.021485 0.576561 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586848 0.9422599 0.8590554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7638579684 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644063281078E-02 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0002 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 0.000006129 0.000020779 -0.000004736 2 6 -0.000011614 -0.000018771 -0.000009292 3 6 -0.000012071 0.000000702 0.000002416 4 6 0.000017987 -0.000004210 0.000004572 5 1 -0.000001294 0.000000276 0.000001204 6 1 0.000001145 -0.000000407 0.000000612 7 1 -0.000005874 0.000001907 0.000001765 8 1 -0.000001398 -0.000000569 0.000003791 9 16 0.000006613 -0.000007827 0.000031458 10 8 0.000011764 -0.000000814 -0.000008884 11 8 -0.000007803 0.000011811 -0.000018822 12 6 0.000002757 -0.000001593 -0.000000627 13 6 -0.000009443 -0.000000623 0.000001389 14 6 0.000001066 -0.000000470 -0.000000275 15 6 0.000001752 0.000000072 -0.000003856 16 1 -0.000000023 -0.000000211 -0.000000184 17 1 -0.000000015 0.000000117 -0.000000146 18 1 0.000000413 -0.000000247 -0.000000581 19 1 -0.000000089 0.000000078 0.000000196 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031458 RMS 0.000007982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025382 RMS 0.000007090 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05722 -0.00001 0.00871 0.01067 0.01314 Eigenvalues --- 0.01701 0.01814 0.01933 0.01983 0.02127 Eigenvalues --- 0.02515 0.02884 0.04012 0.04417 0.04539 Eigenvalues --- 0.05175 0.06948 0.07929 0.08527 0.08584 Eigenvalues --- 0.08880 0.10186 0.10487 0.10687 0.10801 Eigenvalues --- 0.10932 0.13848 0.14226 0.14854 0.15624 Eigenvalues --- 0.17938 0.19663 0.25989 0.26343 0.26849 Eigenvalues --- 0.26932 0.27262 0.27938 0.27947 0.28094 Eigenvalues --- 0.31753 0.36969 0.37823 0.39109 0.45858 Eigenvalues --- 0.49726 0.57000 0.60791 0.73603 0.75616 Eigenvalues --- 0.77177 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R12 1 0.77381 0.20105 -0.20097 -0.18157 -0.17922 D10 D22 D4 D18 R2 1 -0.16931 0.16590 0.16451 -0.14228 0.13836 RFO step: Lambda0=3.695733997D-11 Lambda=-7.24456628D-06. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.17784709 RMS(Int)= 0.16901840 Iteration 2 RMS(Cart)= 0.18540810 RMS(Int)= 0.08936995 Iteration 3 RMS(Cart)= 0.14682469 RMS(Int)= 0.02465003 Iteration 4 RMS(Cart)= 0.04105053 RMS(Int)= 0.01250800 Iteration 5 RMS(Cart)= 0.00104684 RMS(Int)= 0.01249845 Iteration 6 RMS(Cart)= 0.00000569 RMS(Int)= 0.01249845 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.01249845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62294 0.00002 0.00000 0.02121 0.02789 2.65083 R2 2.66847 0.00000 0.00000 -0.01447 -0.00105 2.66742 R3 2.06352 0.00000 0.00000 -0.00053 -0.00053 2.06299 R4 2.06303 0.00000 0.00000 0.00312 0.00312 2.06615 R5 2.79269 0.00000 0.00000 0.00028 -0.00529 2.78740 R6 2.62390 0.00001 0.00000 0.00743 0.01346 2.63736 R7 2.06270 0.00000 0.00000 0.00449 0.00449 2.06719 R8 3.67302 0.00000 0.00000 0.04479 0.04479 3.71781 R9 2.81292 0.00000 0.00000 -0.00427 -0.01067 2.80225 R10 2.05118 0.00000 0.00000 0.00204 0.00204 2.05322 R11 2.70169 0.00001 0.00000 0.01172 0.01172 2.71342 R12 2.78065 0.00002 0.00000 0.02738 0.02738 2.80803 R13 2.81186 -0.00001 0.00000 -0.00724 -0.02012 2.79174 R14 2.53199 0.00000 0.00000 0.00666 0.00666 2.53865 R15 2.53487 0.00000 0.00000 -0.00147 -0.00147 2.53340 R16 2.04312 0.00000 0.00000 0.00043 0.00043 2.04355 R17 2.04248 0.00000 0.00000 0.00101 0.00101 2.04349 R18 2.03958 0.00000 0.00000 0.00069 0.00069 2.04027 R19 2.03955 0.00000 0.00000 0.00125 0.00125 2.04080 A1 2.09100 0.00000 0.00000 -0.00961 -0.02181 2.06918 A2 2.10144 0.00000 0.00000 -0.00053 0.00519 2.10663 A3 2.08279 0.00000 0.00000 0.01044 0.01729 2.10008 A4 2.09273 0.00000 0.00000 -0.00397 0.00683 2.09956 A5 2.09833 0.00000 0.00000 -0.04443 -0.07661 2.02172 A6 2.03311 0.00000 0.00000 0.00281 0.01512 2.04823 A7 2.11558 0.00001 0.00000 -0.01769 -0.00548 2.11010 A8 1.70033 -0.00002 0.00000 -0.05782 -0.05339 1.64694 A9 2.08766 0.00000 0.00000 0.07537 0.04645 2.13411 A10 1.66675 0.00000 0.00000 0.07064 0.06855 1.73530 A11 2.04573 -0.00001 0.00000 -0.03886 -0.02500 2.02072 A12 1.58676 0.00001 0.00000 -0.08050 -0.07900 1.50777 A13 2.06053 -0.00001 0.00000 0.00205 -0.00886 2.05167 A14 2.09724 0.00000 0.00000 0.00220 0.00811 2.10535 A15 2.11448 0.00001 0.00000 -0.00736 -0.00187 2.11261 A16 2.24492 0.00000 0.00000 -0.03070 -0.03070 2.21421 A17 2.08084 -0.00001 0.00000 -0.05503 -0.05503 2.02581 A18 2.01236 0.00001 0.00000 0.02077 -0.04014 1.97222 A19 2.10577 0.00000 0.00000 -0.00733 0.01500 2.12077 A20 2.16492 0.00000 0.00000 -0.01055 0.01240 2.17732 A21 2.01073 -0.00001 0.00000 0.00003 -0.05595 1.95478 A22 2.11990 0.00000 0.00000 -0.01473 0.01220 2.13210 A23 2.15254 0.00000 0.00000 0.01441 0.04142 2.19396 A24 2.15578 0.00000 0.00000 0.00212 0.00212 2.15790 A25 2.15453 0.00000 0.00000 -0.00134 -0.00134 2.15319 A26 1.97287 0.00000 0.00000 -0.00078 -0.00078 1.97209 A27 2.15854 0.00000 0.00000 0.00344 0.00344 2.16198 A28 2.15391 0.00000 0.00000 -0.00255 -0.00255 2.15135 A29 1.97068 0.00000 0.00000 -0.00092 -0.00092 1.96975 D1 3.04713 0.00000 0.00000 0.04092 0.04531 3.09245 D2 -0.46933 0.00000 0.00000 -0.09760 -0.08689 -0.55623 D3 0.04165 0.00000 0.00000 0.03754 0.03825 0.07990 D4 2.80837 0.00000 0.00000 -0.10097 -0.09395 2.71441 D5 -0.00421 0.00000 0.00000 -0.10398 -0.10156 -0.10577 D6 -2.98925 -0.00001 0.00000 -0.08120 -0.08377 -3.07301 D7 3.00273 0.00000 0.00000 -0.10148 -0.09546 2.90727 D8 0.01770 0.00000 0.00000 -0.07870 -0.07766 -0.05997 D9 0.41305 0.00000 0.00000 0.50858 0.50097 0.91402 D10 -2.72342 -0.00001 0.00000 0.56951 0.56545 -2.15798 D11 -3.09106 0.00000 0.00000 0.37367 0.37182 -2.71924 D12 0.05565 0.00000 0.00000 0.43459 0.43630 0.49195 D13 -2.91531 0.00000 0.00000 -0.02354 -0.02990 -2.94520 D14 0.06811 0.00000 0.00000 -0.04564 -0.04684 0.02127 D15 -1.15141 -0.00001 0.00000 0.01932 0.01634 -1.13506 D16 1.83201 -0.00001 0.00000 -0.00279 -0.00060 1.83141 D17 0.51208 0.00000 0.00000 -0.09431 -0.10289 0.40919 D18 -2.78769 0.00000 0.00000 -0.11642 -0.11983 -2.90752 D19 0.89846 -0.00002 0.00000 0.16808 0.15725 1.05571 D20 3.03680 -0.00001 0.00000 0.15375 0.15391 -3.09248 D21 -1.19649 -0.00002 0.00000 0.11002 0.12069 -1.07580 D22 -0.53466 0.00000 0.00000 0.50629 0.50406 -0.03060 D23 2.58966 0.00000 0.00000 0.68394 0.68537 -3.00816 D24 2.88149 0.00000 0.00000 0.43583 0.43215 -2.96955 D25 -0.27738 0.00000 0.00000 0.61348 0.61346 0.33607 D26 1.19447 -0.00001 0.00000 0.40100 0.39603 1.59050 D27 -1.96439 -0.00001 0.00000 0.57865 0.57734 -1.38706 D28 -1.85579 -0.00003 0.00000 -0.37394 -0.37394 -2.22973 D29 0.07283 0.00000 0.00000 -0.68034 -0.67111 -0.59828 D30 -3.07398 0.00000 0.00000 -0.74263 -0.73845 2.47075 D31 -3.05083 0.00000 0.00000 -0.86482 -0.85931 2.37305 D32 0.08555 0.00000 0.00000 -0.92712 -0.92665 -0.84110 D33 -3.11137 0.00000 0.00000 -0.14580 -0.15015 3.02167 D34 0.02710 0.00000 0.00000 -0.14688 -0.15122 -0.12412 D35 0.01138 0.00000 0.00000 0.04835 0.05269 0.06407 D36 -3.13334 0.00000 0.00000 0.04727 0.05161 -3.08172 D37 3.13560 0.00000 0.00000 -0.07536 -0.07932 3.05628 D38 0.00729 0.00000 0.00000 -0.07227 -0.07622 -0.06894 D39 -0.00046 0.00000 0.00000 -0.00933 -0.00538 -0.00584 D40 -3.12877 0.00000 0.00000 -0.00624 -0.00228 -3.13105 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 1.705596 0.001800 NO RMS Displacement 0.517013 0.001200 NO Predicted change in Energy=-6.612728D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.641949 0.268809 1.644731 2 6 0 0.277361 -0.868471 0.908928 3 6 0 -0.887827 1.520423 0.282408 4 6 0 -0.008760 1.490000 1.365968 5 1 0 1.491466 0.240724 2.329792 6 1 0 0.290851 2.404577 1.870257 7 1 0 -1.279943 2.468784 -0.096405 8 1 0 0.794657 -1.818292 1.069170 9 16 0 1.264250 -0.082373 -0.920818 10 8 0 2.690282 -0.243028 -0.872124 11 8 0 0.515041 1.193560 -1.057631 12 6 0 -1.541996 0.296937 -0.241132 13 6 0 -1.130841 -0.928572 0.474107 14 6 0 -2.264287 0.316735 -1.373658 15 6 0 -1.931479 -1.956879 0.788460 16 1 0 -2.665724 -0.570573 -1.843725 17 1 0 -2.507655 1.224757 -1.908096 18 1 0 -2.983970 -1.994581 0.550739 19 1 0 -1.590270 -2.831727 1.321850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402761 0.000000 3 C 2.400557 2.730751 0.000000 4 C 1.411538 2.419326 1.395631 0.000000 5 H 1.091685 2.173297 3.389755 2.177229 0.000000 6 H 2.176151 3.411331 2.166166 1.086520 2.516924 7 H 3.400752 3.817481 1.093912 2.170820 4.304810 8 H 2.170388 1.093359 3.820571 3.417363 2.512819 9 S 2.663200 2.222582 2.940772 3.053245 3.274521 10 O 3.285150 3.063578 4.152778 3.911173 3.453034 11 O 2.859026 2.859338 1.967379 2.497214 3.651840 12 C 2.885634 2.447625 1.482885 2.521305 3.976770 13 C 2.438620 1.475030 2.468477 2.811400 3.418671 14 C 4.190367 3.615921 2.466995 3.737580 5.275130 15 C 3.508478 2.465384 3.665642 3.988902 4.349910 16 H 4.880020 4.040741 3.471833 4.648392 5.946316 17 H 4.843183 4.480350 2.740360 4.127266 5.909398 18 H 4.412148 3.468819 4.101350 4.653900 5.309534 19 H 3.834107 2.740971 4.529356 4.602221 4.466877 6 7 8 9 10 6 H 0.000000 7 H 2.517792 0.000000 8 H 4.327607 4.903219 0.000000 9 S 3.862969 3.696076 2.682161 0.000000 10 O 4.504190 4.870149 3.137431 1.435879 0.000000 11 O 3.176374 2.402523 3.697664 1.485947 2.613402 12 C 3.501348 2.192382 3.413361 2.912192 4.312991 13 C 3.883339 3.448151 2.203009 2.897987 4.108928 14 C 4.627181 2.689168 4.459024 3.579794 5.011250 15 C 5.013117 4.560042 2.744052 4.080206 5.201490 16 H 5.602367 3.769775 4.692121 4.066299 5.453265 17 H 4.847635 2.517361 5.387906 4.112246 5.499652 18 H 5.640760 4.821218 3.818099 4.885632 6.106523 19 H 5.590907 5.495741 2.603608 4.553766 5.462418 11 12 13 14 15 11 O 0.000000 12 C 2.387887 0.000000 13 C 3.091697 1.477324 0.000000 14 C 2.931443 1.343396 2.499945 0.000000 15 C 4.395313 2.508275 1.340617 3.155129 0.000000 16 H 3.721206 2.140945 2.802923 1.081402 3.064206 17 H 3.140215 2.138252 3.493899 1.081367 4.210250 18 H 4.999418 2.820887 2.139238 3.092480 1.079663 19 H 5.128079 3.497681 2.133481 4.199152 1.079947 16 17 18 19 16 H 0.000000 17 H 1.803424 0.000000 18 H 2.804022 4.078834 0.000000 19 H 4.036123 5.265853 1.799396 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.414031 1.031072 1.456023 2 6 0 0.022789 1.364689 0.165432 3 6 0 0.610057 -1.117166 1.141398 4 6 0 -0.053488 -0.226375 1.986375 5 1 0 -1.116475 1.673722 1.990205 6 1 0 -0.425707 -0.545520 2.955975 7 1 0 0.753048 -2.163028 1.428401 8 1 0 -0.277997 2.311542 -0.291111 9 16 0 -1.384726 -0.086649 -0.757817 10 8 0 -2.728585 0.417871 -0.793207 11 8 0 -0.914856 -1.324982 -0.084177 12 6 0 1.378861 -0.662330 -0.042246 13 6 0 1.324648 0.800916 -0.238347 14 6 0 1.884234 -1.535595 -0.929218 15 6 0 2.340794 1.573615 -0.647784 16 1 0 2.355876 -1.241880 -1.856966 17 1 0 1.864294 -2.607290 -0.786293 18 1 0 3.327181 1.199107 -0.876817 19 1 0 2.259727 2.643666 -0.769046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5042752 0.9474792 0.8972943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.2586526160 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.936039 0.338540 -0.040798 0.086933 Ang= 41.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.174712785018E-01 A.U. after 18 cycles NFock= 17 Conv=0.41D-08 -V/T= 1.0005 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 -0.001298276 -0.004038617 -0.001246951 2 6 0.012488669 0.003459953 0.014328997 3 6 0.003663996 0.009144214 0.002958815 4 6 -0.003240731 -0.001038123 -0.003119329 5 1 -0.001133572 0.000378607 -0.000291417 6 1 -0.000706095 -0.000956222 -0.000213563 7 1 0.002475313 0.000165757 0.000364039 8 1 -0.001003098 0.000327655 0.000281269 9 16 0.001891609 0.005708636 -0.014134570 10 8 -0.005747509 -0.000465270 0.006319972 11 8 0.002650073 -0.006324316 0.002305394 12 6 -0.004479169 0.001398476 -0.008675088 13 6 -0.004647030 -0.010354379 -0.003209673 14 6 -0.003792578 -0.002196118 0.007196072 15 6 0.001882625 0.003563043 -0.003711411 16 1 -0.000314291 -0.000048234 0.001551665 17 1 0.000697010 0.000193078 0.000134363 18 1 0.000501435 0.000815209 -0.000980594 19 1 0.000111619 0.000266651 0.000142010 ------------------------------------------------------------------- Cartesian Forces: Max 0.014328997 RMS 0.004653368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013856286 RMS 0.003714772 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05708 0.00367 0.00877 0.01067 0.01313 Eigenvalues --- 0.01701 0.01812 0.01933 0.01977 0.02113 Eigenvalues --- 0.02508 0.02882 0.04001 0.04414 0.04536 Eigenvalues --- 0.05222 0.06932 0.07939 0.08524 0.08587 Eigenvalues --- 0.08922 0.10091 0.10376 0.10682 0.10788 Eigenvalues --- 0.10850 0.13546 0.13902 0.14271 0.15084 Eigenvalues --- 0.17781 0.19338 0.25873 0.26325 0.26848 Eigenvalues --- 0.26921 0.27106 0.27925 0.27944 0.28089 Eigenvalues --- 0.31731 0.36737 0.37764 0.38273 0.45634 Eigenvalues --- 0.49639 0.56613 0.60580 0.73485 0.75493 Eigenvalues --- 0.77168 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 R12 1 0.77399 -0.19503 0.18933 -0.18708 -0.17829 D22 D10 D4 D18 D23 1 0.17362 -0.16306 0.15447 -0.14970 0.14451 RFO step: Lambda0=6.522774306D-04 Lambda=-1.16129096D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13031567 RMS(Int)= 0.00634762 Iteration 2 RMS(Cart)= 0.01008356 RMS(Int)= 0.00111724 Iteration 3 RMS(Cart)= 0.00012718 RMS(Int)= 0.00111367 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00111367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65083 -0.00702 0.00000 -0.01645 -0.01570 2.63514 R2 2.66742 0.00106 0.00000 -0.00856 -0.00720 2.66022 R3 2.06299 -0.00107 0.00000 -0.00190 -0.00190 2.06109 R4 2.06615 -0.00072 0.00000 -0.00590 -0.00590 2.06025 R5 2.78740 0.01012 0.00000 0.01633 0.01566 2.80306 R6 2.63736 -0.00126 0.00000 -0.00200 -0.00145 2.63591 R7 2.06719 -0.00087 0.00000 -0.00469 -0.00469 2.06251 R8 3.71781 0.00307 0.00000 -0.08447 -0.08447 3.63334 R9 2.80225 0.00583 0.00000 0.02029 0.01971 2.82196 R10 2.05322 -0.00110 0.00000 -0.00168 -0.00168 2.05154 R11 2.71342 -0.00544 0.00000 -0.00973 -0.00973 2.70369 R12 2.80803 -0.00717 0.00000 -0.00991 -0.00991 2.79812 R13 2.79174 0.00720 0.00000 0.02510 0.02384 2.81558 R14 2.53865 -0.00568 0.00000 -0.01005 -0.01005 2.52860 R15 2.53340 -0.00612 0.00000 -0.00614 -0.00614 2.52725 R16 2.04355 -0.00052 0.00000 -0.00029 -0.00029 2.04326 R17 2.04349 -0.00006 0.00000 -0.00010 -0.00010 2.04339 R18 2.04027 -0.00030 0.00000 0.00026 0.00026 2.04052 R19 2.04080 -0.00011 0.00000 -0.00062 -0.00062 2.04019 A1 2.06918 0.00038 0.00000 0.00856 0.00761 2.07679 A2 2.10663 0.00014 0.00000 -0.00059 -0.00015 2.10648 A3 2.10008 -0.00054 0.00000 -0.00861 -0.00811 2.09197 A4 2.09956 0.00231 0.00000 0.01048 0.01169 2.11125 A5 2.02172 -0.00283 0.00000 0.01579 0.01283 2.03455 A6 2.04823 0.00087 0.00000 -0.00953 -0.00850 2.03973 A7 2.11010 -0.00201 0.00000 -0.01047 -0.00974 2.10036 A8 1.64694 0.00571 0.00000 0.03242 0.03266 1.67960 A9 2.13411 -0.00383 0.00000 -0.01901 -0.02204 2.11207 A10 1.73530 -0.00250 0.00000 -0.00689 -0.00712 1.72818 A11 2.02072 0.00545 0.00000 0.01825 0.01877 2.03949 A12 1.50777 -0.00169 0.00000 0.02801 0.02853 1.53630 A13 2.05167 0.00747 0.00000 0.02317 0.02199 2.07366 A14 2.10535 -0.00366 0.00000 -0.01065 -0.01016 2.09519 A15 2.11261 -0.00351 0.00000 -0.00979 -0.00925 2.10336 A16 2.21421 0.00457 0.00000 0.02848 0.02848 2.24269 A17 2.02581 0.00415 0.00000 0.03056 0.03056 2.05637 A18 1.97222 -0.00280 0.00000 0.01914 0.01382 1.98604 A19 2.12077 0.00529 0.00000 0.00509 0.00726 2.12803 A20 2.17732 -0.00230 0.00000 -0.01763 -0.01535 2.16197 A21 1.95478 0.00485 0.00000 0.04378 0.03908 1.99386 A22 2.13210 0.00128 0.00000 -0.00541 -0.00323 2.12887 A23 2.19396 -0.00629 0.00000 -0.03978 -0.03754 2.15643 A24 2.15790 -0.00103 0.00000 -0.00540 -0.00541 2.15249 A25 2.15319 -0.00004 0.00000 -0.00099 -0.00100 2.15219 A26 1.97209 0.00107 0.00000 0.00636 0.00635 1.97844 A27 2.16198 -0.00147 0.00000 -0.00738 -0.00739 2.15459 A28 2.15135 0.00052 0.00000 0.00285 0.00283 2.15419 A29 1.96975 0.00095 0.00000 0.00466 0.00465 1.97440 D1 3.09245 -0.00004 0.00000 -0.02477 -0.02481 3.06764 D2 -0.55623 0.00087 0.00000 0.00706 0.00750 -0.54873 D3 0.07990 0.00020 0.00000 -0.01851 -0.01855 0.06135 D4 2.71441 0.00111 0.00000 0.01332 0.01375 2.72817 D5 -0.10577 0.00199 0.00000 0.03190 0.03206 -0.07372 D6 -3.07301 0.00043 0.00000 0.01537 0.01551 -3.05750 D7 2.90727 0.00180 0.00000 0.02627 0.02645 2.93372 D8 -0.05997 0.00024 0.00000 0.00974 0.00990 -0.05006 D9 0.91402 -0.00359 0.00000 -0.12516 -0.12607 0.78795 D10 -2.15798 -0.00103 0.00000 -0.10267 -0.10254 -2.26052 D11 -2.71924 -0.00223 0.00000 -0.08856 -0.08936 -2.80860 D12 0.49195 0.00033 0.00000 -0.06607 -0.06583 0.42612 D13 -2.94520 -0.00146 0.00000 -0.01726 -0.01684 -2.96204 D14 0.02127 0.00010 0.00000 -0.00073 -0.00029 0.02098 D15 -1.13506 -0.00125 0.00000 -0.00722 -0.00698 -1.14205 D16 1.83141 0.00031 0.00000 0.00931 0.00957 1.84098 D17 0.40919 0.00011 0.00000 0.04523 0.04474 0.45393 D18 -2.90752 0.00168 0.00000 0.06177 0.06129 -2.84623 D19 1.05571 0.00426 0.00000 -0.01758 -0.01831 1.03740 D20 -3.09248 0.00310 0.00000 -0.02180 -0.02172 -3.11420 D21 -1.07580 0.00834 0.00000 0.00094 0.00159 -1.07421 D22 -0.03060 -0.00280 0.00000 -0.15636 -0.15552 -0.18612 D23 -3.00816 -0.00375 0.00000 -0.19635 -0.19604 3.07899 D24 -2.96955 -0.00052 0.00000 -0.09384 -0.09295 -3.06250 D25 0.33607 -0.00147 0.00000 -0.13382 -0.13347 0.20260 D26 1.59050 0.00301 0.00000 -0.09979 -0.09959 1.49091 D27 -1.38706 0.00206 0.00000 -0.13977 -0.14012 -1.52717 D28 -2.22973 0.01386 0.00000 0.22961 0.22961 -2.00011 D29 -0.59828 0.00508 0.00000 0.18803 0.18906 -0.40922 D30 2.47075 0.00279 0.00000 0.16641 0.16682 2.63757 D31 2.37305 0.00690 0.00000 0.23220 0.23305 2.60610 D32 -0.84110 0.00462 0.00000 0.21058 0.21081 -0.63029 D33 3.02167 0.00150 0.00000 0.05074 0.05026 3.07193 D34 -0.12412 0.00099 0.00000 0.04266 0.04218 -0.08194 D35 0.06407 0.00036 0.00000 0.00200 0.00247 0.06654 D36 -3.08172 -0.00015 0.00000 -0.00609 -0.00561 -3.08734 D37 3.05628 -0.00069 0.00000 0.00982 0.00960 3.06588 D38 -0.06894 -0.00102 0.00000 -0.00131 -0.00153 -0.07046 D39 -0.00584 0.00172 0.00000 0.03183 0.03205 0.02621 D40 -3.13105 0.00140 0.00000 0.02070 0.02092 -3.11013 Item Value Threshold Converged? Maximum Force 0.013856 0.000450 NO RMS Force 0.003715 0.000300 NO Maximum Displacement 0.440191 0.001800 NO RMS Displacement 0.135319 0.001200 NO Predicted change in Energy=-7.765172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632829 0.304740 1.681151 2 6 0 0.302026 -0.853309 0.978305 3 6 0 -0.813941 1.545684 0.202328 4 6 0 0.028258 1.521863 1.313985 5 1 0 1.437710 0.298482 2.417163 6 1 0 0.330505 2.446228 1.796463 7 1 0 -1.161879 2.496385 -0.205504 8 1 0 0.800769 -1.799475 1.189591 9 16 0 1.283358 -0.134859 -0.948190 10 8 0 2.671348 -0.330697 -0.661614 11 8 0 0.543765 1.139250 -1.096957 12 6 0 -1.535195 0.316265 -0.242999 13 6 0 -1.076021 -0.928665 0.434669 14 6 0 -2.401180 0.334215 -1.262902 15 6 0 -1.862793 -1.989710 0.643762 16 1 0 -2.888310 -0.552538 -1.644310 17 1 0 -2.691209 1.238596 -1.779839 18 1 0 -2.890899 -2.041769 0.317800 19 1 0 -1.536040 -2.879877 1.159918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394454 0.000000 3 C 2.412468 2.757298 0.000000 4 C 1.407730 2.414347 1.394864 0.000000 5 H 1.090681 2.164882 3.395723 2.167998 0.000000 6 H 2.165794 3.399579 2.159166 1.085628 2.494791 7 H 3.403491 3.842509 1.091431 2.162167 4.297328 8 H 2.167385 1.090237 3.843444 3.412262 2.512777 9 S 2.744060 2.278282 2.923453 3.072042 3.396647 10 O 3.169840 2.928506 4.051474 3.784296 3.375884 11 O 2.902107 2.887117 1.922680 2.494952 3.722240 12 C 2.898760 2.496972 1.493316 2.514368 3.989353 13 C 2.448504 1.483317 2.499014 2.828023 3.428558 14 C 4.227709 3.706824 2.476668 3.735374 5.318010 15 C 3.545251 2.467745 3.714023 4.044306 4.390227 16 H 4.918540 4.140871 3.480749 4.643384 5.994518 17 H 4.888739 4.576339 2.747258 4.128861 5.962098 18 H 4.447638 3.470370 4.146915 4.713102 5.349855 19 H 3.888118 2.741978 4.585193 4.673978 4.530543 6 7 8 9 10 6 H 0.000000 7 H 2.497518 0.000000 8 H 4.314560 4.924702 0.000000 9 S 3.886265 3.667998 2.752080 0.000000 10 O 4.385544 4.784773 3.013858 1.430732 0.000000 11 O 3.182067 2.354937 3.732353 1.480704 2.622380 12 C 3.489553 2.212170 3.461993 2.940246 4.276541 13 C 3.901627 3.485421 2.202398 2.847647 3.949959 14 C 4.613286 2.707201 4.562875 3.727585 5.151135 15 C 5.081025 4.619262 2.725560 3.984099 5.001476 16 H 5.585005 3.787698 4.816134 4.249924 5.650195 17 H 4.835190 2.529707 5.499209 4.286631 5.698256 18 H 5.718916 4.884485 3.800939 4.760615 5.901323 19 H 5.679487 5.559548 2.574650 4.464107 5.245800 11 12 13 14 15 11 O 0.000000 12 C 2.393455 0.000000 13 C 3.040700 1.489941 0.000000 14 C 3.057502 1.338079 2.496530 0.000000 15 C 4.314165 2.492225 1.337366 3.053827 0.000000 16 H 3.865344 2.132935 2.783526 1.081249 2.890056 17 H 3.307757 2.132825 3.494267 1.081317 4.120931 18 H 4.890535 2.777184 2.132238 2.895469 1.079798 19 H 5.056922 3.490487 2.131861 4.116906 1.079621 16 17 18 19 16 H 0.000000 17 H 1.807036 0.000000 18 H 2.463268 3.898815 0.000000 19 H 3.887008 5.190222 1.802007 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.535495 0.712660 1.633546 2 6 0 -0.103782 1.325093 0.457514 3 6 0 0.576388 -1.306411 0.921460 4 6 0 -0.150211 -0.616452 1.891850 5 1 0 -1.261577 1.203517 2.282738 6 1 0 -0.539485 -1.135892 2.762044 7 1 0 0.744019 -2.380546 1.018183 8 1 0 -0.438281 2.328193 0.191964 9 16 0 -1.348148 -0.038782 -0.877389 10 8 0 -2.661404 0.503235 -0.708363 11 8 0 -0.818556 -1.337022 -0.401375 12 6 0 1.426289 -0.577313 -0.066507 13 6 0 1.216158 0.897736 -0.067227 14 6 0 2.185409 -1.222897 -0.959487 15 6 0 2.164755 1.779366 -0.401052 16 1 0 2.760419 -0.719811 -1.724580 17 1 0 2.292953 -2.298653 -0.980194 18 1 0 3.156045 1.494566 -0.720734 19 1 0 2.018888 2.848742 -0.373876 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4930911 0.9543608 0.9015877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3983930470 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995381 -0.087927 0.021920 -0.031701 Ang= -11.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.107559711613E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000721790 -0.001052390 -0.002461313 2 6 -0.001990641 0.001705574 -0.000708417 3 6 0.000910930 -0.001608440 0.000218367 4 6 -0.001746121 0.001501564 0.000768886 5 1 0.000073151 0.000012959 0.000214914 6 1 -0.000047623 0.000267193 0.000045840 7 1 0.001294853 -0.000193373 -0.001532724 8 1 0.000178963 0.000361196 0.000054290 9 16 -0.000550692 -0.000277021 0.002299357 10 8 0.000986483 0.000440173 0.000185330 11 8 -0.000894881 -0.001170928 0.000391012 12 6 0.005882127 -0.000282071 0.000273063 13 6 -0.000147935 0.001789653 0.000348326 14 6 -0.004360473 0.000001549 0.002663374 15 6 -0.000304043 -0.001468932 -0.002718198 16 1 -0.000021342 0.000110062 0.000041400 17 1 -0.000025192 -0.000066182 -0.000083504 18 1 0.000074037 -0.000052145 -0.000050544 19 1 -0.000033393 -0.000018442 0.000050542 ------------------------------------------------------------------- Cartesian Forces: Max 0.005882127 RMS 0.001400848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254889 RMS 0.001360706 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05879 0.00136 0.00867 0.01067 0.01307 Eigenvalues --- 0.01703 0.01819 0.01934 0.01987 0.02202 Eigenvalues --- 0.02541 0.02885 0.04009 0.04418 0.04542 Eigenvalues --- 0.05286 0.06959 0.07934 0.08525 0.08592 Eigenvalues --- 0.09084 0.10137 0.10422 0.10686 0.10794 Eigenvalues --- 0.10868 0.13811 0.13979 0.14598 0.15259 Eigenvalues --- 0.17908 0.20016 0.25928 0.26335 0.26849 Eigenvalues --- 0.26928 0.27178 0.27940 0.27945 0.28095 Eigenvalues --- 0.31777 0.36859 0.37938 0.38697 0.45738 Eigenvalues --- 0.49702 0.56796 0.60660 0.73649 0.75550 Eigenvalues --- 0.77179 Eigenvectors required to have negative eigenvalues: R8 D2 D17 D22 D9 1 0.76881 0.18965 -0.18883 0.18734 -0.17738 R12 D23 D4 D18 D10 1 -0.17737 0.16465 0.15306 -0.15047 -0.14443 RFO step: Lambda0=1.912197196D-04 Lambda=-5.83712514D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16421839 RMS(Int)= 0.01993741 Iteration 2 RMS(Cart)= 0.03218352 RMS(Int)= 0.00115489 Iteration 3 RMS(Cart)= 0.00069642 RMS(Int)= 0.00109450 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00109450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63514 -0.00024 0.00000 -0.01244 -0.01258 2.62255 R2 2.66022 0.00028 0.00000 0.01770 0.01801 2.67824 R3 2.06109 0.00020 0.00000 0.00318 0.00318 2.06427 R4 2.06025 -0.00022 0.00000 0.00403 0.00403 2.06428 R5 2.80306 -0.00137 0.00000 -0.00621 -0.00652 2.79654 R6 2.63591 -0.00183 0.00000 -0.02163 -0.02117 2.61474 R7 2.06251 -0.00001 0.00000 0.00105 0.00105 2.06356 R8 3.63334 -0.00205 0.00000 0.15606 0.15606 3.78939 R9 2.82196 -0.00132 0.00000 -0.01978 -0.01970 2.80226 R10 2.05154 0.00023 0.00000 0.00057 0.00057 2.05211 R11 2.70369 0.00093 0.00000 0.00561 0.00561 2.70930 R12 2.79812 0.00033 0.00000 -0.01933 -0.01933 2.77880 R13 2.81558 -0.00379 0.00000 -0.01364 -0.01399 2.80160 R14 2.52860 0.00085 0.00000 0.00788 0.00788 2.53648 R15 2.52725 0.00095 0.00000 0.00501 0.00501 2.53227 R16 2.04326 -0.00010 0.00000 -0.00129 -0.00129 2.04197 R17 2.04339 -0.00001 0.00000 -0.00080 -0.00080 2.04259 R18 2.04052 -0.00005 0.00000 -0.00059 -0.00059 2.03993 R19 2.04019 0.00003 0.00000 -0.00009 -0.00009 2.04009 A1 2.07679 0.00032 0.00000 0.01021 0.00919 2.08598 A2 2.10648 -0.00011 0.00000 -0.00107 -0.00065 2.10583 A3 2.09197 -0.00024 0.00000 -0.01041 -0.00971 2.08226 A4 2.11125 -0.00069 0.00000 -0.01381 -0.01392 2.09732 A5 2.03455 0.00141 0.00000 0.04674 0.04400 2.07855 A6 2.03973 -0.00052 0.00000 -0.00645 -0.00551 2.03422 A7 2.10036 0.00039 0.00000 0.01578 0.01560 2.11596 A8 1.67960 -0.00290 0.00000 -0.01538 -0.01446 1.66514 A9 2.11207 0.00122 0.00000 0.00668 0.00496 2.11703 A10 1.72818 0.00171 0.00000 -0.03816 -0.03816 1.69002 A11 2.03949 -0.00142 0.00000 -0.00898 -0.00860 2.03089 A12 1.53630 0.00061 0.00000 0.00241 0.00178 1.53808 A13 2.07366 -0.00271 0.00000 -0.02080 -0.02102 2.05263 A14 2.09519 0.00136 0.00000 0.00403 0.00428 2.09947 A15 2.10336 0.00122 0.00000 0.01492 0.01500 2.11836 A16 2.24269 -0.00155 0.00000 -0.02603 -0.02603 2.21667 A17 2.05637 -0.00425 0.00000 -0.00559 -0.00559 2.05078 A18 1.98604 0.00171 0.00000 0.04191 0.03738 2.02342 A19 2.12803 0.00025 0.00000 -0.00925 -0.00932 2.11871 A20 2.16197 -0.00192 0.00000 -0.02104 -0.02118 2.14079 A21 1.99386 -0.00215 0.00000 -0.00461 -0.00927 1.98460 A22 2.12887 0.00210 0.00000 0.00672 0.00830 2.13717 A23 2.15643 0.00011 0.00000 0.00281 0.00440 2.16083 A24 2.15249 -0.00001 0.00000 0.00256 0.00255 2.15504 A25 2.15219 0.00011 0.00000 0.00259 0.00257 2.15476 A26 1.97844 -0.00010 0.00000 -0.00504 -0.00505 1.97339 A27 2.15459 0.00001 0.00000 0.00170 0.00169 2.15627 A28 2.15419 0.00003 0.00000 -0.00039 -0.00040 2.15378 A29 1.97440 -0.00004 0.00000 -0.00134 -0.00135 1.97306 D1 3.06764 -0.00072 0.00000 -0.03124 -0.02952 3.03812 D2 -0.54873 -0.00038 0.00000 0.02795 0.03026 -0.51846 D3 0.06135 -0.00043 0.00000 -0.01967 -0.01911 0.04224 D4 2.72817 -0.00009 0.00000 0.03952 0.04067 2.76884 D5 -0.07372 -0.00030 0.00000 0.03229 0.03261 -0.04111 D6 -3.05750 0.00053 0.00000 0.04411 0.04311 -3.01439 D7 2.93372 -0.00058 0.00000 0.02154 0.02303 2.95676 D8 -0.05006 0.00026 0.00000 0.03336 0.03353 -0.01653 D9 0.78795 -0.00023 0.00000 -0.15268 -0.15203 0.63592 D10 -2.26052 -0.00102 0.00000 -0.20948 -0.20952 -2.47003 D11 -2.80860 0.00002 0.00000 -0.09880 -0.09735 -2.90596 D12 0.42612 -0.00078 0.00000 -0.15560 -0.15484 0.27128 D13 -2.96204 0.00114 0.00000 0.06429 0.06284 -2.89921 D14 0.02098 0.00032 0.00000 0.05138 0.05117 0.07215 D15 -1.14205 0.00145 0.00000 0.01337 0.01205 -1.13000 D16 1.84098 0.00062 0.00000 0.00046 0.00038 1.84136 D17 0.45393 0.00056 0.00000 0.00774 0.00594 0.45987 D18 -2.84623 -0.00026 0.00000 -0.00517 -0.00573 -2.85196 D19 1.03740 -0.00150 0.00000 -0.11383 -0.11478 0.92262 D20 -3.11420 -0.00144 0.00000 -0.11011 -0.10995 3.05903 D21 -1.07421 -0.00272 0.00000 -0.12042 -0.11962 -1.19383 D22 -0.18612 -0.00093 0.00000 -0.12140 -0.12239 -0.30850 D23 3.07899 -0.00117 0.00000 -0.22011 -0.22184 2.85715 D24 -3.06250 -0.00175 0.00000 -0.17971 -0.18020 3.04048 D25 0.20260 -0.00199 0.00000 -0.27842 -0.27966 -0.07705 D26 1.49091 -0.00391 0.00000 -0.13771 -0.13809 1.35282 D27 -1.52717 -0.00415 0.00000 -0.23642 -0.23754 -1.76471 D28 -2.00011 -0.00004 0.00000 0.06261 0.06261 -1.93751 D29 -0.40922 0.00056 0.00000 0.18541 0.18478 -0.22444 D30 2.63757 0.00149 0.00000 0.24345 0.24339 2.88096 D31 2.60610 0.00099 0.00000 0.28741 0.28666 2.89276 D32 -0.63029 0.00192 0.00000 0.34545 0.34526 -0.28503 D33 3.07193 0.00032 0.00000 0.05331 0.05184 3.12378 D34 -0.08194 0.00031 0.00000 0.06542 0.06395 -0.01799 D35 0.06654 -0.00022 0.00000 -0.06012 -0.05865 0.00788 D36 -3.08734 -0.00024 0.00000 -0.04801 -0.04655 -3.13388 D37 3.06588 0.00046 0.00000 0.03431 0.03474 3.10062 D38 -0.07046 0.00042 0.00000 0.04264 0.04307 -0.02740 D39 0.02621 -0.00031 0.00000 -0.02749 -0.02791 -0.00170 D40 -3.11013 -0.00034 0.00000 -0.01916 -0.01958 -3.12971 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.001361 0.000300 NO Maximum Displacement 0.560686 0.001800 NO RMS Displacement 0.189461 0.001200 NO Predicted change in Energy=-5.006535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606089 0.360064 1.682613 2 6 0 0.255359 -0.819068 1.040263 3 6 0 -0.772991 1.555050 0.129938 4 6 0 0.059152 1.588497 1.234899 5 1 0 1.397189 0.369953 2.435818 6 1 0 0.412646 2.528436 1.648176 7 1 0 -1.046229 2.469290 -0.401049 8 1 0 0.742675 -1.758176 1.312048 9 16 0 1.413291 -0.252693 -0.796769 10 8 0 2.798744 -0.311611 -0.432705 11 8 0 0.642328 0.947408 -1.154084 12 6 0 -1.543018 0.336427 -0.217890 13 6 0 -1.078411 -0.924712 0.407887 14 6 0 -2.577736 0.383102 -1.071593 15 6 0 -1.804265 -2.050527 0.444257 16 1 0 -3.151473 -0.485699 -1.360778 17 1 0 -2.922887 1.293810 -1.540436 18 1 0 -2.793641 -2.136329 0.021098 19 1 0 -1.463719 -2.962412 0.911127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387796 0.000000 3 C 2.395966 2.742741 0.000000 4 C 1.417263 2.423375 1.383662 0.000000 5 H 1.092362 2.159890 3.381009 2.171957 0.000000 6 H 2.177256 3.405889 2.158301 1.085929 2.499751 7 H 3.394206 3.819006 1.091989 2.161941 4.292472 8 H 2.154743 1.092369 3.830417 3.416632 2.494030 9 S 2.678504 2.244164 2.984384 3.057997 3.292046 10 O 3.119849 2.982608 4.069187 3.727824 3.264554 11 O 2.897092 2.843473 2.005261 2.541325 3.713579 12 C 2.868995 2.480378 1.482891 2.499044 3.960822 13 C 2.472472 1.479866 2.513912 2.879968 3.452139 14 C 4.209861 3.732503 2.464598 3.704870 5.301145 15 C 3.626883 2.472603 3.763311 4.164124 4.480441 16 H 4.908851 4.181224 3.470456 4.620383 5.986369 17 H 4.869661 4.607115 2.735040 4.084346 5.943666 18 H 4.533296 3.474230 4.209649 4.846242 5.447511 19 H 3.989755 2.750605 4.636251 4.809858 4.649101 6 7 8 9 10 6 H 0.000000 7 H 2.516175 0.000000 8 H 4.312418 4.899627 0.000000 9 S 3.835847 3.689854 2.676436 0.000000 10 O 4.253163 4.745337 3.060087 1.433699 0.000000 11 O 3.225689 2.394663 3.662248 1.470476 2.599163 12 C 3.480190 2.197601 3.457234 3.069516 4.395110 13 C 3.960530 3.489220 2.197391 2.848049 4.014327 14 C 4.576242 2.673448 4.614320 4.050687 5.458694 15 C 5.227908 4.660247 2.706554 3.889089 4.998058 16 H 5.553536 3.753011 4.891583 4.605374 6.024675 17 H 4.776749 2.490342 5.557664 4.663385 6.044957 18 H 5.889626 4.944025 3.783527 4.681374 5.900025 19 H 5.849222 5.603525 2.545407 4.305423 5.196270 11 12 13 14 15 11 O 0.000000 12 C 2.454688 0.000000 13 C 2.984213 1.482541 0.000000 14 C 3.270177 1.342248 2.479357 0.000000 15 C 4.186660 2.490831 1.340017 2.969614 0.000000 16 H 4.060720 2.137572 2.760161 1.080564 2.742591 17 H 3.602780 2.137697 3.481363 1.080894 4.046592 18 H 4.764070 2.781312 2.135330 2.754655 1.079486 19 H 4.897675 3.487594 2.133995 4.045328 1.079571 16 17 18 19 16 H 0.000000 17 H 1.803103 0.000000 18 H 2.182247 3.771067 0.000000 19 H 3.760874 5.123940 1.800905 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.600035 0.091309 1.718752 2 6 0 -0.152245 1.071751 0.844570 3 6 0 0.631028 -1.527242 0.451695 4 6 0 -0.179535 -1.250051 1.538283 5 1 0 -1.374181 0.314284 2.456475 6 1 0 -0.611927 -2.045078 2.138459 7 1 0 0.807044 -2.553863 0.123814 8 1 0 -0.543916 2.089153 0.913528 9 16 0 -1.392805 0.249101 -0.834872 10 8 0 -2.759457 0.515034 -0.492765 11 8 0 -0.744939 -1.067341 -0.932601 12 6 0 1.505464 -0.487254 -0.142235 13 6 0 1.173356 0.915111 0.205624 14 6 0 2.514889 -0.809558 -0.966134 15 6 0 2.002362 1.948959 0.006752 16 1 0 3.162170 -0.079061 -1.429836 17 1 0 2.763994 -1.826701 -1.233898 18 1 0 2.987245 1.849563 -0.423848 19 1 0 1.757915 2.966397 0.272347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5603783 0.9270957 0.8625280 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.6332270037 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987279 -0.156018 0.012352 -0.028037 Ang= -18.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.824271806704E-02 A.U. after 17 cycles NFock= 16 Conv=0.34D-08 -V/T= 1.0002 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 -0.000204429 0.002862339 0.002102259 2 6 0.001031342 -0.004470547 0.005702139 3 6 -0.001109831 0.002867010 -0.000455431 4 6 -0.000273702 -0.002179352 0.000073256 5 1 -0.000338344 0.000047943 0.000031715 6 1 -0.000141726 -0.000400718 0.000184158 7 1 0.000722688 0.000403524 0.000297927 8 1 -0.000966643 -0.000969173 0.001820052 9 16 0.002125555 0.002484044 -0.008458235 10 8 -0.001807442 -0.000894220 0.001559831 11 8 0.000460911 -0.001856677 -0.000126839 12 6 -0.005245266 0.000276846 -0.003325400 13 6 0.003838482 0.000246494 -0.000526246 14 6 0.000109877 0.001881407 0.001161396 15 6 0.001839943 -0.000231069 0.000028284 16 1 -0.000181899 -0.000055546 -0.000032472 17 1 0.000240619 0.000028537 -0.000137076 18 1 -0.000096659 -0.000080563 0.000089680 19 1 -0.000003479 0.000039721 0.000011003 ------------------------------------------------------------------- Cartesian Forces: Max 0.008458235 RMS 0.002058806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013147721 RMS 0.003034076 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06058 0.00270 0.00866 0.01068 0.01335 Eigenvalues --- 0.01703 0.01823 0.01935 0.01992 0.02217 Eigenvalues --- 0.02549 0.02889 0.04033 0.04421 0.04546 Eigenvalues --- 0.05289 0.06983 0.07943 0.08526 0.08592 Eigenvalues --- 0.09160 0.10177 0.10472 0.10689 0.10800 Eigenvalues --- 0.10911 0.13886 0.14193 0.14842 0.15561 Eigenvalues --- 0.17964 0.20634 0.25975 0.26340 0.26849 Eigenvalues --- 0.26932 0.27235 0.27943 0.27959 0.28099 Eigenvalues --- 0.31850 0.36926 0.38055 0.39185 0.45834 Eigenvalues --- 0.49763 0.56947 0.60762 0.73846 0.75596 Eigenvalues --- 0.77215 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 R12 1 -0.77597 0.19839 -0.19526 0.18308 0.17955 D10 D22 D4 D18 R2 1 0.17274 -0.16653 -0.15983 0.14553 -0.13715 RFO step: Lambda0=8.942019675D-04 Lambda=-4.08275653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09671981 RMS(Int)= 0.00243971 Iteration 2 RMS(Cart)= 0.00406108 RMS(Int)= 0.00063068 Iteration 3 RMS(Cart)= 0.00000605 RMS(Int)= 0.00063067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62255 0.00017 0.00000 0.00438 0.00496 2.62751 R2 2.67824 -0.00016 0.00000 -0.01523 -0.01443 2.66381 R3 2.06427 -0.00022 0.00000 -0.00094 -0.00094 2.06332 R4 2.06428 0.00085 0.00000 0.00003 0.00003 2.06431 R5 2.79654 0.00163 0.00000 -0.00486 -0.00525 2.79130 R6 2.61474 0.00302 0.00000 0.01237 0.01255 2.62729 R7 2.06356 0.00001 0.00000 0.00068 0.00068 2.06424 R8 3.78939 0.00513 0.00000 -0.14032 -0.14032 3.64907 R9 2.80226 0.00102 0.00000 0.00907 0.00875 2.81101 R10 2.05211 -0.00032 0.00000 -0.00003 -0.00003 2.05208 R11 2.70930 -0.00131 0.00000 -0.00560 -0.00560 2.70370 R12 2.77880 -0.00281 0.00000 0.00390 0.00390 2.78270 R13 2.80160 0.00743 0.00000 0.01195 0.01118 2.81278 R14 2.53648 -0.00070 0.00000 -0.00345 -0.00345 2.53303 R15 2.53227 -0.00071 0.00000 0.00349 0.00349 2.53576 R16 2.04197 0.00015 0.00000 0.00038 0.00038 2.04235 R17 2.04259 0.00001 0.00000 -0.00002 -0.00002 2.04257 R18 2.03993 0.00006 0.00000 -0.00102 -0.00102 2.03891 R19 2.04009 -0.00003 0.00000 -0.00023 -0.00023 2.03987 A1 2.08598 -0.00076 0.00000 0.00050 0.00003 2.08601 A2 2.10583 0.00036 0.00000 -0.00329 -0.00312 2.10271 A3 2.08226 0.00046 0.00000 0.00460 0.00475 2.08701 A4 2.09732 0.00177 0.00000 -0.00337 -0.00260 2.09473 A5 2.07855 -0.00298 0.00000 -0.00030 -0.00166 2.07689 A6 2.03422 0.00117 0.00000 0.00025 0.00071 2.03493 A7 2.11596 -0.00086 0.00000 -0.01032 -0.00977 2.10619 A8 1.66514 0.00875 0.00000 0.06183 0.06156 1.72670 A9 2.11703 -0.00290 0.00000 -0.01610 -0.01754 2.09949 A10 1.69002 -0.00531 0.00000 -0.02607 -0.02596 1.66406 A11 2.03089 0.00334 0.00000 0.01788 0.01786 2.04875 A12 1.53808 -0.00183 0.00000 0.00269 0.00360 1.54167 A13 2.05263 0.00578 0.00000 0.01402 0.01310 2.06574 A14 2.09947 -0.00293 0.00000 -0.00317 -0.00286 2.09662 A15 2.11836 -0.00251 0.00000 -0.00891 -0.00846 2.10990 A16 2.21667 0.00323 0.00000 0.02390 0.02390 2.24057 A17 2.05078 0.01315 0.00000 0.03195 0.03195 2.08273 A18 2.02342 -0.00338 0.00000 -0.01517 -0.01753 2.00589 A19 2.11871 -0.00082 0.00000 -0.00973 -0.00868 2.11003 A20 2.14079 0.00422 0.00000 0.02542 0.02647 2.16727 A21 1.98460 0.00541 0.00000 0.03435 0.03220 2.01680 A22 2.13717 -0.00474 0.00000 -0.02199 -0.02096 2.11621 A23 2.16083 -0.00074 0.00000 -0.01195 -0.01091 2.14992 A24 2.15504 0.00021 0.00000 0.00306 0.00305 2.15808 A25 2.15476 -0.00023 0.00000 -0.00126 -0.00127 2.15349 A26 1.97339 0.00002 0.00000 -0.00179 -0.00180 1.97159 A27 2.15627 0.00016 0.00000 0.00437 0.00437 2.16064 A28 2.15378 -0.00010 0.00000 -0.00080 -0.00081 2.15298 A29 1.97306 -0.00006 0.00000 -0.00363 -0.00364 1.96942 D1 3.03812 0.00115 0.00000 0.02870 0.02819 3.06632 D2 -0.51846 0.00130 0.00000 0.01951 0.01891 -0.49955 D3 0.04224 0.00060 0.00000 0.01391 0.01390 0.05614 D4 2.76884 0.00075 0.00000 0.00473 0.00461 2.77346 D5 -0.04111 0.00136 0.00000 0.01114 0.01125 -0.02986 D6 -3.01439 -0.00066 0.00000 -0.00074 -0.00017 -3.01456 D7 2.95676 0.00189 0.00000 0.02506 0.02476 2.98151 D8 -0.01653 -0.00013 0.00000 0.01318 0.01334 -0.00319 D9 0.63592 -0.00268 0.00000 -0.09088 -0.09149 0.54442 D10 -2.47003 -0.00066 0.00000 -0.10325 -0.10335 -2.57339 D11 -2.90596 -0.00235 0.00000 -0.10058 -0.10122 -3.00717 D12 0.27128 -0.00033 0.00000 -0.11295 -0.11308 0.15820 D13 -2.89921 -0.00234 0.00000 -0.00475 -0.00362 -2.90283 D14 0.07215 -0.00033 0.00000 0.00788 0.00848 0.08063 D15 -1.13000 -0.00327 0.00000 0.00140 0.00223 -1.12777 D16 1.84136 -0.00126 0.00000 0.01403 0.01433 1.85569 D17 0.45987 -0.00039 0.00000 0.04056 0.04087 0.50074 D18 -2.85196 0.00162 0.00000 0.05319 0.05297 -2.79899 D19 0.92262 0.00200 0.00000 -0.02658 -0.02661 0.89601 D20 3.05903 0.00188 0.00000 -0.02957 -0.02961 3.02942 D21 -1.19383 0.00491 0.00000 -0.01184 -0.01177 -1.20560 D22 -0.30850 -0.00099 0.00000 -0.11441 -0.11341 -0.42191 D23 2.85715 -0.00206 0.00000 -0.13802 -0.13701 2.72014 D24 3.04048 0.00132 0.00000 -0.06809 -0.06723 2.97325 D25 -0.07705 0.00025 0.00000 -0.09170 -0.09083 -0.16788 D26 1.35282 0.00808 0.00000 -0.04077 -0.04032 1.31250 D27 -1.76471 0.00701 0.00000 -0.06438 -0.06392 -1.82864 D28 -1.93751 0.00396 0.00000 0.08565 0.08565 -1.85186 D29 -0.22444 0.00301 0.00000 0.13280 0.13332 -0.09112 D30 2.88096 0.00087 0.00000 0.14514 0.14522 3.02618 D31 2.89276 0.00402 0.00000 0.15620 0.15723 3.05000 D32 -0.28503 0.00187 0.00000 0.16853 0.16914 -0.11589 D33 3.12378 0.00058 0.00000 0.01084 0.01113 3.13491 D34 -0.01799 0.00073 0.00000 0.01842 0.01872 0.00073 D35 0.00788 -0.00045 0.00000 -0.01377 -0.01406 -0.00618 D36 -3.13388 -0.00030 0.00000 -0.00619 -0.00648 -3.14036 D37 3.10062 -0.00114 0.00000 0.00282 0.00237 3.10299 D38 -0.02740 -0.00104 0.00000 0.00897 0.00853 -0.01887 D39 -0.00170 0.00098 0.00000 -0.01171 -0.01127 -0.01296 D40 -3.12971 0.00108 0.00000 -0.00556 -0.00511 -3.13483 Item Value Threshold Converged? Maximum Force 0.013148 0.000450 NO RMS Force 0.003034 0.000300 NO Maximum Displacement 0.286381 0.001800 NO RMS Displacement 0.096912 0.001200 NO Predicted change in Energy=-2.024940D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577901 0.392909 1.728740 2 6 0 0.246407 -0.808774 1.112837 3 6 0 -0.721114 1.550627 0.069236 4 6 0 0.071067 1.601922 1.210618 5 1 0 1.320179 0.418697 2.529066 6 1 0 0.415414 2.552048 1.607975 7 1 0 -0.949677 2.459592 -0.491810 8 1 0 0.690170 -1.743304 1.463594 9 16 0 1.377946 -0.306482 -0.840753 10 8 0 2.749605 -0.389969 -0.442521 11 8 0 0.596212 0.894204 -1.180781 12 6 0 -1.537681 0.342260 -0.223660 13 6 0 -1.042104 -0.915779 0.398634 14 6 0 -2.631000 0.420800 -0.995167 15 6 0 -1.717723 -2.074187 0.351395 16 1 0 -3.252530 -0.428422 -1.241300 17 1 0 -2.978912 1.341558 -1.441787 18 1 0 -2.677162 -2.190237 -0.128328 19 1 0 -1.363894 -2.986654 0.806834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390419 0.000000 3 C 2.404518 2.755353 0.000000 4 C 1.409626 2.419041 1.390301 0.000000 5 H 1.091863 2.159949 3.391004 2.167627 0.000000 6 H 2.168609 3.401300 2.159226 1.085912 2.493630 7 H 3.396398 3.832457 1.092351 2.162355 4.294554 8 H 2.155530 1.092384 3.845249 3.411425 2.491263 9 S 2.780560 2.312832 2.946691 3.091611 3.447449 10 O 3.169159 2.976665 4.009202 3.724924 3.395221 11 O 2.952448 2.878052 1.931005 2.548614 3.809620 12 C 2.879257 2.508799 1.487522 2.496392 3.968717 13 C 2.471085 1.477090 2.508924 2.870068 3.449631 14 C 4.209215 3.772930 2.461124 3.682622 5.294530 15 C 3.640539 2.457411 3.769897 4.177536 4.492836 16 H 4.916088 4.234287 3.470188 4.602227 5.986897 17 H 4.858301 4.642489 2.724803 4.050360 5.924654 18 H 4.551569 3.463551 4.226018 4.870936 5.463243 19 H 4.005237 2.725779 4.641566 4.824644 4.665485 6 7 8 9 10 6 H 0.000000 7 H 2.506216 0.000000 8 H 4.306551 4.917015 0.000000 9 S 3.885091 3.631908 2.801341 0.000000 10 O 4.278837 4.669809 3.115456 1.430737 0.000000 11 O 3.249353 2.305406 3.736041 1.472540 2.613662 12 C 3.471690 2.213764 3.487080 3.050008 4.354869 13 C 3.951289 3.492072 2.195384 2.786389 3.919321 14 C 4.538635 2.690147 4.664657 4.077307 5.469340 15 C 5.247029 4.675045 2.672904 3.758877 4.839825 16 H 5.518639 3.769018 4.958855 4.649367 6.055176 17 H 4.720994 2.504047 5.605334 4.696752 6.067341 18 H 5.921828 4.973655 3.751385 4.527690 5.726210 19 H 5.872391 5.614236 2.489263 4.173194 5.022403 11 12 13 14 15 11 O 0.000000 12 C 2.402962 0.000000 13 C 2.907692 1.488459 0.000000 14 C 3.267027 1.340424 2.500743 0.000000 15 C 4.063644 2.490446 1.341865 2.978635 0.000000 16 H 4.070113 2.137814 2.795154 1.080767 2.756965 17 H 3.612445 2.135315 3.497705 1.080882 4.058745 18 H 4.619136 2.778678 2.139006 2.751555 1.078947 19 H 4.780553 3.489096 2.135111 4.057524 1.079451 16 17 18 19 16 H 0.000000 17 H 1.802190 0.000000 18 H 2.161885 3.780186 0.000000 19 H 3.782373 5.137897 1.798188 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.583082 -0.103411 1.781810 2 6 0 -0.191782 0.983936 1.008617 3 6 0 0.628878 -1.545582 0.287488 4 6 0 -0.151325 -1.398001 1.428733 5 1 0 -1.316079 0.020864 2.581458 6 1 0 -0.543886 -2.265007 1.951613 7 1 0 0.799214 -2.533104 -0.147275 8 1 0 -0.578018 1.980938 1.232471 9 16 0 -1.372930 0.290318 -0.854975 10 8 0 -2.732885 0.504977 -0.465807 11 8 0 -0.664144 -0.987962 -1.033851 12 6 0 1.508661 -0.436206 -0.168569 13 6 0 1.092138 0.920193 0.281099 14 6 0 2.586583 -0.679984 -0.927115 15 6 0 1.831309 2.021133 0.075775 16 1 0 3.251981 0.091537 -1.287750 17 1 0 2.876764 -1.670698 -1.247408 18 1 0 2.789996 2.016629 -0.419224 19 1 0 1.534859 3.005165 0.405946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5262784 0.9404663 0.8775768 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.8601998814 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999037 -0.040554 0.004673 -0.016052 Ang= -5.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.700279567923E-02 A.U. after 16 cycles NFock= 15 Conv=0.76D-08 -V/T= 1.0002 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 0.000524514 -0.001672933 -0.001438986 2 6 -0.000128786 0.001365715 0.000791175 3 6 0.000934555 0.000491939 -0.001126757 4 6 0.000411349 0.001049269 -0.000773812 5 1 0.000006394 0.000064306 -0.000201442 6 1 0.000003962 -0.000052228 -0.000086944 7 1 -0.000706206 -0.000124762 0.000226012 8 1 0.000379165 0.000720574 -0.000965258 9 16 0.000489359 -0.000923379 0.003235040 10 8 -0.000682278 -0.000034219 -0.000375335 11 8 0.001291341 0.001094674 0.000185293 12 6 -0.002055169 -0.000146917 0.002267215 13 6 -0.001413756 -0.002217954 -0.002010073 14 6 0.000361184 -0.000099570 0.000199144 15 6 0.000508945 0.000392444 -0.000012732 16 1 -0.000111188 -0.000083824 0.000384796 17 1 0.000120096 0.000023529 -0.000016277 18 1 0.000099398 0.000070412 -0.000378375 19 1 -0.000032878 0.000082923 0.000097317 ------------------------------------------------------------------- Cartesian Forces: Max 0.003235040 RMS 0.000941089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144535 RMS 0.001376943 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05403 0.00022 0.00946 0.01069 0.01326 Eigenvalues --- 0.01700 0.01822 0.01938 0.01990 0.02204 Eigenvalues --- 0.02541 0.02888 0.04087 0.04423 0.04552 Eigenvalues --- 0.05292 0.07018 0.07948 0.08527 0.08592 Eigenvalues --- 0.09159 0.10176 0.10473 0.10692 0.10800 Eigenvalues --- 0.10905 0.13878 0.14309 0.14877 0.15657 Eigenvalues --- 0.18021 0.21290 0.26000 0.26345 0.26849 Eigenvalues --- 0.26933 0.27269 0.27943 0.27974 0.28101 Eigenvalues --- 0.31900 0.36972 0.38083 0.39338 0.45888 Eigenvalues --- 0.49804 0.57031 0.60797 0.74110 0.75623 Eigenvalues --- 0.77253 Eigenvectors required to have negative eigenvalues: R8 D22 D17 D2 R12 1 0.78149 0.19172 -0.18807 0.18515 -0.17251 D9 D23 D4 D18 D10 1 -0.16714 0.15610 0.15002 -0.14842 -0.13422 RFO step: Lambda0=8.318950716D-05 Lambda=-2.03044679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.16232083 RMS(Int)= 0.01308659 Iteration 2 RMS(Cart)= 0.02641370 RMS(Int)= 0.00173598 Iteration 3 RMS(Cart)= 0.00038507 RMS(Int)= 0.00172427 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00172427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62751 -0.00073 0.00000 -0.01385 -0.01320 2.61431 R2 2.66381 0.00039 0.00000 0.01534 0.01678 2.68059 R3 2.06332 -0.00014 0.00000 0.00029 0.00029 2.06361 R4 2.06431 -0.00077 0.00000 -0.00203 -0.00203 2.06227 R5 2.79130 0.00045 0.00000 0.00179 0.00120 2.79249 R6 2.62729 -0.00134 0.00000 -0.01350 -0.01275 2.61453 R7 2.06424 -0.00007 0.00000 -0.00220 -0.00220 2.06205 R8 3.64907 -0.00127 0.00000 0.09363 0.09363 3.74270 R9 2.81101 0.00145 0.00000 0.00155 0.00090 2.81191 R10 2.05208 -0.00008 0.00000 -0.00148 -0.00148 2.05060 R11 2.70370 -0.00076 0.00000 -0.00504 -0.00504 2.69866 R12 2.78270 0.00134 0.00000 -0.01359 -0.01359 2.76911 R13 2.81278 -0.00106 0.00000 -0.00295 -0.00437 2.80841 R14 2.53303 -0.00064 0.00000 -0.00043 -0.00043 2.53261 R15 2.53576 -0.00075 0.00000 -0.00103 -0.00103 2.53473 R16 2.04235 0.00004 0.00000 0.00112 0.00112 2.04348 R17 2.04257 -0.00001 0.00000 -0.00021 -0.00021 2.04236 R18 2.03891 0.00007 0.00000 0.00115 0.00115 2.04007 R19 2.03987 -0.00004 0.00000 -0.00035 -0.00035 2.03951 A1 2.08601 0.00056 0.00000 0.00943 0.00810 2.09412 A2 2.10271 -0.00018 0.00000 -0.00033 0.00026 2.10296 A3 2.08701 -0.00040 0.00000 -0.00977 -0.00891 2.07811 A4 2.09473 -0.00054 0.00000 -0.00183 -0.00176 2.09297 A5 2.07689 0.00131 0.00000 0.03941 0.03423 2.11112 A6 2.03493 -0.00050 0.00000 -0.00244 -0.00160 2.03333 A7 2.10619 0.00029 0.00000 0.01548 0.01662 2.12281 A8 1.72670 -0.00517 0.00000 -0.05763 -0.05663 1.67007 A9 2.09949 0.00086 0.00000 -0.01335 -0.01620 2.08329 A10 1.66406 0.00283 0.00000 0.00725 0.00739 1.67145 A11 2.04875 -0.00102 0.00000 -0.00925 -0.00800 2.04075 A12 1.54167 0.00196 0.00000 0.07985 0.07941 1.62108 A13 2.06574 -0.00164 0.00000 -0.01024 -0.01141 2.05432 A14 2.09662 0.00081 0.00000 -0.00035 0.00039 2.09701 A15 2.10990 0.00073 0.00000 0.01041 0.01100 2.12091 A16 2.24057 0.00017 0.00000 0.01479 0.01479 2.25536 A17 2.08273 -0.00714 0.00000 -0.00739 -0.00739 2.07534 A18 2.00589 0.00074 0.00000 0.01806 0.01042 2.01631 A19 2.11003 -0.00006 0.00000 -0.01343 -0.00969 2.10034 A20 2.16727 -0.00068 0.00000 -0.00463 -0.00086 2.16641 A21 2.01680 -0.00188 0.00000 -0.00703 -0.01429 2.00251 A22 2.11621 0.00106 0.00000 0.00063 0.00416 2.12037 A23 2.14992 0.00083 0.00000 0.00685 0.01039 2.16030 A24 2.15808 -0.00019 0.00000 -0.00271 -0.00276 2.15533 A25 2.15349 0.00000 0.00000 0.00141 0.00137 2.15486 A26 1.97159 0.00020 0.00000 0.00140 0.00136 1.97295 A27 2.16064 -0.00019 0.00000 -0.00233 -0.00235 2.15829 A28 2.15298 0.00005 0.00000 0.00106 0.00104 2.15402 A29 1.96942 0.00014 0.00000 0.00143 0.00142 1.97084 D1 3.06632 -0.00074 0.00000 -0.03744 -0.03577 3.03055 D2 -0.49955 -0.00013 0.00000 0.05443 0.05699 -0.44257 D3 0.05614 -0.00056 0.00000 -0.03081 -0.03035 0.02579 D4 2.77346 0.00004 0.00000 0.06106 0.06241 2.83586 D5 -0.02986 -0.00053 0.00000 0.02961 0.02993 0.00007 D6 -3.01456 0.00009 0.00000 0.03003 0.02906 -2.98550 D7 2.98151 -0.00069 0.00000 0.02374 0.02526 3.00677 D8 -0.00319 -0.00007 0.00000 0.02416 0.02439 0.02120 D9 0.54442 0.00011 0.00000 -0.20254 -0.20197 0.34245 D10 -2.57339 -0.00050 0.00000 -0.22317 -0.22333 -2.79672 D11 -3.00717 0.00067 0.00000 -0.11407 -0.11267 -3.11984 D12 0.15820 0.00006 0.00000 -0.13470 -0.13403 0.02417 D13 -2.90283 0.00065 0.00000 -0.01487 -0.01656 -2.91938 D14 0.08063 0.00003 0.00000 -0.01631 -0.01670 0.06393 D15 -1.12777 0.00082 0.00000 -0.03859 -0.03990 -1.16767 D16 1.85569 0.00020 0.00000 -0.04003 -0.04005 1.81564 D17 0.50074 0.00021 0.00000 0.01834 0.01663 0.51737 D18 -2.79899 -0.00041 0.00000 0.01689 0.01648 -2.78250 D19 0.89601 -0.00010 0.00000 0.02597 0.02358 0.91959 D20 3.02942 -0.00019 0.00000 0.03166 0.03109 3.06051 D21 -1.20560 -0.00100 0.00000 0.02968 0.03263 -1.17297 D22 -0.42191 -0.00017 0.00000 -0.16472 -0.16524 -0.58715 D23 2.72014 0.00067 0.00000 -0.18180 -0.18219 2.53795 D24 2.97325 -0.00077 0.00000 -0.13625 -0.13730 2.83595 D25 -0.16788 0.00007 0.00000 -0.15333 -0.15426 -0.32214 D26 1.31250 -0.00495 0.00000 -0.18557 -0.18619 1.12631 D27 -1.82864 -0.00412 0.00000 -0.20266 -0.20315 -2.03178 D28 -1.85186 -0.00037 0.00000 -0.03578 -0.03578 -1.88764 D29 -0.09112 -0.00022 0.00000 0.24425 0.24317 0.15205 D30 3.02618 0.00041 0.00000 0.26522 0.26498 -2.99203 D31 3.05000 -0.00109 0.00000 0.26197 0.26084 -2.97235 D32 -0.11589 -0.00046 0.00000 0.28294 0.28265 0.16676 D33 3.13491 -0.00015 0.00000 0.05194 0.05181 -3.09646 D34 0.00073 -0.00039 0.00000 0.03342 0.03330 0.03402 D35 -0.00618 0.00076 0.00000 0.03320 0.03333 0.02715 D36 -3.14036 0.00052 0.00000 0.01469 0.01481 -3.12555 D37 3.10299 0.00061 0.00000 0.04232 0.04279 -3.13740 D38 -0.01887 0.00041 0.00000 0.03163 0.03211 0.01324 D39 -0.01296 -0.00001 0.00000 0.02028 0.01980 0.00684 D40 -3.13483 -0.00021 0.00000 0.00960 0.00912 -3.12571 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.001377 0.000300 NO Maximum Displacement 0.617494 0.001800 NO RMS Displacement 0.180187 0.001200 NO Predicted change in Energy=-1.605695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.532304 0.447795 1.719993 2 6 0 0.177075 -0.774355 1.177727 3 6 0 -0.696098 1.543877 -0.023805 4 6 0 0.088997 1.649533 1.110513 5 1 0 1.254494 0.502472 2.537275 6 1 0 0.480439 2.605613 1.442460 7 1 0 -0.902435 2.406585 -0.659300 8 1 0 0.601878 -1.694029 1.583555 9 16 0 1.454208 -0.399771 -0.712388 10 8 0 2.801214 -0.506360 -0.250228 11 8 0 0.724408 0.783487 -1.175569 12 6 0 -1.575087 0.355466 -0.194695 13 6 0 -1.046812 -0.917175 0.362026 14 6 0 -2.765191 0.474994 -0.799261 15 6 0 -1.617395 -2.113894 0.158448 16 1 0 -3.460925 -0.344767 -0.914536 17 1 0 -3.132818 1.403209 -1.213181 18 1 0 -2.508405 -2.259041 -0.433562 19 1 0 -1.236749 -3.032829 0.577347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383434 0.000000 3 C 2.398165 2.753236 0.000000 4 C 1.418506 2.426419 1.383551 0.000000 5 H 1.092016 2.153948 3.383558 2.170203 0.000000 6 H 2.176211 3.403865 2.159040 1.085129 2.494190 7 H 3.399465 3.828628 1.091189 2.165249 4.300707 8 H 2.147292 1.091308 3.840883 3.415585 2.481956 9 S 2.735827 2.311692 2.979216 3.063726 3.378497 10 O 3.152797 2.999497 4.060287 3.722312 3.343689 11 O 2.921279 2.874796 1.980553 2.525857 3.761007 12 C 2.848798 2.496019 1.488001 2.479386 3.935963 13 C 2.490145 1.477723 2.515680 2.904873 3.470319 14 C 4.149801 3.758495 2.454586 3.629486 5.224088 15 C 3.690782 2.460368 3.776413 4.240470 4.555428 16 H 4.849203 4.218667 3.464773 4.547527 5.904912 17 H 4.790558 4.627485 2.715144 3.979991 5.841725 18 H 4.605504 3.465883 4.232558 4.940407 5.532742 19 H 4.068161 2.731311 4.647573 4.895548 4.748259 6 7 8 9 10 6 H 0.000000 7 H 2.523757 0.000000 8 H 4.303670 4.910029 0.000000 9 S 3.824125 3.664999 2.770004 0.000000 10 O 4.235040 4.729651 3.100063 1.428068 0.000000 11 O 3.199022 2.355334 3.710237 1.465348 2.614016 12 C 3.459570 2.208032 3.478761 3.164651 4.460699 13 C 3.988718 3.480134 2.194040 2.770771 3.918025 14 C 4.483187 2.687097 4.660432 4.309999 5.678851 15 C 5.321967 4.649151 2.670653 3.623716 4.719669 16 H 5.458436 3.765761 4.956544 4.919595 6.299349 17 H 4.642611 2.507620 5.600229 4.954023 6.307651 18 H 6.009785 4.939450 3.749915 4.385993 5.594422 19 H 5.957280 5.588228 2.487045 3.979656 4.834570 11 12 13 14 15 11 O 0.000000 12 C 2.536335 0.000000 13 C 2.897183 1.486146 0.000000 14 C 3.523362 1.340199 2.497909 0.000000 15 C 3.957077 2.494843 1.341322 2.989479 0.000000 16 H 4.342592 2.136558 2.790198 1.081361 2.771228 17 H 3.906874 2.135791 3.495266 1.080770 4.067909 18 H 4.500960 2.786358 2.137714 2.770311 1.079557 19 H 4.634989 3.491571 2.135048 4.066449 1.079264 16 17 18 19 16 H 0.000000 17 H 1.803403 0.000000 18 H 2.191592 3.796021 0.000000 19 H 3.794516 5.145824 1.799387 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.542870 -0.462677 1.696990 2 6 0 -0.191088 0.763924 1.162583 3 6 0 0.725440 -1.543311 -0.027776 4 6 0 -0.077309 -1.658831 1.093146 5 1 0 -1.277967 -0.526046 2.502046 6 1 0 -0.464497 -2.619386 1.417066 7 1 0 0.951068 -2.402807 -0.661062 8 1 0 -0.631898 1.678561 1.562682 9 16 0 -1.432726 0.379636 -0.749112 10 8 0 -2.788247 0.471802 -0.309290 11 8 0 -0.683348 -0.795387 -1.201879 12 6 0 1.595045 -0.345776 -0.182187 13 6 0 1.044690 0.920508 0.367599 14 6 0 2.796195 -0.452226 -0.767028 15 6 0 1.606406 2.123284 0.175381 16 1 0 3.485395 0.374730 -0.869448 17 1 0 3.180061 -1.375969 -1.176184 18 1 0 2.505625 2.278446 -0.401484 19 1 0 1.209536 3.037608 0.589283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5773019 0.9354240 0.8425979 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2876752187 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996647 -0.077334 -0.000587 -0.026710 Ang= -9.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.664175654254E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 1.0002 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 -0.000507495 0.001309201 0.001063649 2 6 0.000481390 -0.001190045 0.001929232 3 6 -0.003281541 0.002301620 0.003504831 4 6 -0.000179555 -0.001349346 0.000069067 5 1 -0.000039160 0.000061656 0.000047994 6 1 0.000336539 -0.000155760 -0.000125764 7 1 0.000859842 -0.000115531 -0.000261566 8 1 -0.000454329 -0.000611071 0.000811868 9 16 0.000181318 0.000898292 -0.003674273 10 8 0.000226306 0.000014900 0.000469613 11 8 0.000470686 -0.001888939 -0.001447216 12 6 0.001292283 -0.000002536 -0.003835193 13 6 0.000837341 0.000708202 0.001198959 14 6 -0.000047380 -0.000540797 0.000547432 15 6 -0.000333196 0.000431210 -0.000352866 16 1 0.000158327 0.000053952 -0.000103230 17 1 -0.000023556 0.000003480 0.000001524 18 1 -0.000015738 0.000106682 0.000190670 19 1 0.000037919 -0.000035172 -0.000034731 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835193 RMS 0.001195924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007452902 RMS 0.001509429 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04719 0.00208 0.00968 0.01067 0.01287 Eigenvalues --- 0.01698 0.01823 0.01940 0.01993 0.02216 Eigenvalues --- 0.02560 0.02888 0.04056 0.04422 0.04550 Eigenvalues --- 0.05304 0.07013 0.07952 0.08527 0.08592 Eigenvalues --- 0.09160 0.10198 0.10504 0.10693 0.10802 Eigenvalues --- 0.10946 0.13877 0.14385 0.14883 0.15701 Eigenvalues --- 0.18065 0.21490 0.26007 0.26348 0.26849 Eigenvalues --- 0.26933 0.27283 0.27944 0.27983 0.28101 Eigenvalues --- 0.32054 0.37004 0.38126 0.39364 0.45930 Eigenvalues --- 0.49827 0.57078 0.60839 0.74267 0.75637 Eigenvalues --- 0.77267 Eigenvectors required to have negative eigenvalues: R8 D2 D9 D17 R12 1 0.79056 0.19628 -0.19511 -0.17765 -0.16872 D10 D22 D4 D18 R2 1 -0.16511 0.16320 0.15970 -0.13646 0.13099 RFO step: Lambda0=4.556465437D-04 Lambda=-7.33204684D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04267986 RMS(Int)= 0.00040792 Iteration 2 RMS(Cart)= 0.00067106 RMS(Int)= 0.00012703 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012703 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61431 0.00033 0.00000 0.00911 0.00913 2.62344 R2 2.68059 0.00004 0.00000 -0.01253 -0.01246 2.66813 R3 2.06361 0.00001 0.00000 -0.00004 -0.00004 2.06357 R4 2.06227 0.00064 0.00000 0.00075 0.00075 2.06302 R5 2.79249 0.00085 0.00000 0.00088 0.00083 2.79332 R6 2.61453 0.00117 0.00000 0.00989 0.00994 2.62448 R7 2.06205 -0.00010 0.00000 0.00034 0.00034 2.06239 R8 3.74270 0.00371 0.00000 -0.07655 -0.07655 3.66615 R9 2.81191 -0.00059 0.00000 0.00160 0.00158 2.81350 R10 2.05060 -0.00005 0.00000 0.00043 0.00043 2.05103 R11 2.69866 0.00036 0.00000 0.00323 0.00323 2.70189 R12 2.76911 -0.00155 0.00000 0.01199 0.01199 2.78110 R13 2.80841 0.00121 0.00000 0.00342 0.00335 2.81176 R14 2.53261 -0.00032 0.00000 -0.00083 -0.00083 2.53178 R15 2.53473 -0.00029 0.00000 -0.00021 -0.00021 2.53452 R16 2.04348 -0.00013 0.00000 -0.00037 -0.00037 2.04311 R17 2.04236 0.00001 0.00000 0.00009 0.00009 2.04245 R18 2.04007 -0.00011 0.00000 -0.00048 -0.00048 2.03959 R19 2.03951 0.00003 0.00000 0.00004 0.00004 2.03955 A1 2.09412 -0.00031 0.00000 -0.00264 -0.00275 2.09136 A2 2.10296 0.00017 0.00000 -0.00209 -0.00205 2.10092 A3 2.07811 0.00016 0.00000 0.00452 0.00459 2.08270 A4 2.09297 0.00086 0.00000 -0.00018 -0.00041 2.09256 A5 2.11112 -0.00146 0.00000 -0.01204 -0.01255 2.09857 A6 2.03333 0.00054 0.00000 -0.00033 -0.00048 2.03285 A7 2.12281 0.00003 0.00000 -0.00523 -0.00514 2.11767 A8 1.67007 0.00501 0.00000 0.03070 0.03077 1.70084 A9 2.08329 -0.00145 0.00000 0.00006 -0.00005 2.08324 A10 1.67145 -0.00328 0.00000 -0.00848 -0.00843 1.66302 A11 2.04075 0.00137 0.00000 0.00600 0.00601 2.04676 A12 1.62108 -0.00171 0.00000 -0.02640 -0.02639 1.59469 A13 2.05432 0.00215 0.00000 0.00516 0.00508 2.05941 A14 2.09701 -0.00113 0.00000 0.00060 0.00065 2.09766 A15 2.12091 -0.00090 0.00000 -0.00606 -0.00601 2.11489 A16 2.25536 0.00007 0.00000 -0.01145 -0.01145 2.24391 A17 2.07534 0.00745 0.00000 0.00623 0.00623 2.08158 A18 2.01631 -0.00021 0.00000 -0.00303 -0.00347 2.01284 A19 2.10034 0.00083 0.00000 0.00525 0.00545 2.10579 A20 2.16641 -0.00064 0.00000 -0.00231 -0.00210 2.16431 A21 2.00251 0.00162 0.00000 0.00654 0.00608 2.00859 A22 2.12037 -0.00004 0.00000 0.00097 0.00120 2.12157 A23 2.16030 -0.00158 0.00000 -0.00751 -0.00729 2.15301 A24 2.15533 -0.00004 0.00000 0.00023 0.00023 2.15555 A25 2.15486 0.00004 0.00000 -0.00015 -0.00015 2.15471 A26 1.97295 0.00000 0.00000 -0.00003 -0.00003 1.97292 A27 2.15829 -0.00010 0.00000 0.00006 0.00006 2.15836 A28 2.15402 0.00005 0.00000 -0.00011 -0.00011 2.15391 A29 1.97084 0.00004 0.00000 0.00002 0.00002 1.97086 D1 3.03055 0.00059 0.00000 0.01314 0.01324 3.04379 D2 -0.44257 0.00051 0.00000 -0.03096 -0.03072 -0.47329 D3 0.02579 0.00040 0.00000 0.01461 0.01464 0.04043 D4 2.83586 0.00032 0.00000 -0.02949 -0.02932 2.80654 D5 0.00007 0.00061 0.00000 0.00003 0.00012 0.00019 D6 -2.98550 -0.00020 0.00000 0.00268 0.00266 -2.98284 D7 3.00677 0.00081 0.00000 -0.00192 -0.00178 3.00500 D8 0.02120 0.00000 0.00000 0.00072 0.00076 0.02197 D9 0.34245 -0.00086 0.00000 0.06059 0.06058 0.40303 D10 -2.79672 0.00002 0.00000 0.06307 0.06301 -2.73371 D11 -3.11984 -0.00087 0.00000 0.01805 0.01818 -3.10166 D12 0.02417 0.00001 0.00000 0.02054 0.02061 0.04479 D13 -2.91938 -0.00080 0.00000 0.00650 0.00639 -2.91300 D14 0.06393 0.00000 0.00000 0.00447 0.00446 0.06839 D15 -1.16767 -0.00148 0.00000 0.01504 0.01495 -1.15272 D16 1.81564 -0.00068 0.00000 0.01301 0.01302 1.82867 D17 0.51737 -0.00081 0.00000 0.00218 0.00210 0.51947 D18 -2.78250 -0.00001 0.00000 0.00015 0.00017 -2.78233 D19 0.91959 0.00008 0.00000 -0.02217 -0.02239 0.89720 D20 3.06051 0.00043 0.00000 -0.02341 -0.02353 3.03698 D21 -1.17297 0.00122 0.00000 -0.02197 -0.02163 -1.19460 D22 -0.58715 0.00073 0.00000 0.03142 0.03134 -0.55581 D23 2.53795 -0.00035 0.00000 0.02521 0.02513 2.56308 D24 2.83595 0.00092 0.00000 0.02912 0.02905 2.86500 D25 -0.32214 -0.00016 0.00000 0.02292 0.02284 -0.29930 D26 1.12631 0.00534 0.00000 0.05169 0.05168 1.17799 D27 -2.03178 0.00425 0.00000 0.04548 0.04547 -1.98631 D28 -1.88764 0.00078 0.00000 0.03491 0.03491 -1.85273 D29 0.15205 0.00072 0.00000 -0.05781 -0.05790 0.09415 D30 -2.99203 -0.00018 0.00000 -0.06034 -0.06037 -3.05240 D31 -2.97235 0.00184 0.00000 -0.05142 -0.05154 -3.02388 D32 0.16676 0.00094 0.00000 -0.05395 -0.05400 0.11276 D33 -3.09646 0.00046 0.00000 -0.00984 -0.00984 -3.10630 D34 0.03402 0.00058 0.00000 -0.00256 -0.00255 0.03147 D35 0.02715 -0.00071 0.00000 -0.01661 -0.01661 0.01054 D36 -3.12555 -0.00060 0.00000 -0.00932 -0.00933 -3.13488 D37 -3.13740 -0.00063 0.00000 -0.00809 -0.00805 3.13774 D38 0.01324 -0.00052 0.00000 -0.00436 -0.00432 0.00892 D39 0.00684 0.00033 0.00000 -0.00539 -0.00543 0.00141 D40 -3.12571 0.00043 0.00000 -0.00166 -0.00170 -3.12741 Item Value Threshold Converged? Maximum Force 0.007453 0.000450 NO RMS Force 0.001509 0.000300 NO Maximum Displacement 0.131553 0.001800 NO RMS Displacement 0.042808 0.001200 NO Predicted change in Energy=-1.488611D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.541438 0.437060 1.728567 2 6 0 0.202155 -0.783678 1.161146 3 6 0 -0.689752 1.544602 -0.009450 4 6 0 0.089559 1.636508 1.136426 5 1 0 1.258515 0.483491 2.550818 6 1 0 0.468252 2.592745 1.483126 7 1 0 -0.892142 2.419395 -0.629824 8 1 0 0.624917 -1.706623 1.562718 9 16 0 1.423428 -0.381719 -0.747640 10 8 0 2.777447 -0.462678 -0.295599 11 8 0 0.669935 0.806266 -1.179868 12 6 0 -1.558681 0.351980 -0.207586 13 6 0 -1.038778 -0.917247 0.369184 14 6 0 -2.733321 0.460609 -0.842703 15 6 0 -1.639248 -2.104569 0.200218 16 1 0 -3.414099 -0.367313 -0.984151 17 1 0 -3.099712 1.386191 -1.263678 18 1 0 -2.546987 -2.240526 -0.367602 19 1 0 -1.269824 -3.023683 0.628720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388265 0.000000 3 C 2.400663 2.754394 0.000000 4 C 1.411914 2.422930 1.388814 0.000000 5 H 1.091995 2.157035 3.387724 2.167121 0.000000 6 H 2.170847 3.402163 2.160407 1.085356 2.492677 7 H 3.398060 3.829456 1.091369 2.167092 4.299946 8 H 2.151708 1.091702 3.843245 3.412456 2.484831 9 S 2.753163 2.301422 2.953163 3.066293 3.414031 10 O 3.147461 2.976118 4.016532 3.698922 3.362214 11 O 2.934590 2.868290 1.940044 2.528113 3.790597 12 C 2.857696 2.502737 1.488840 2.484567 3.944956 13 C 2.485790 1.478162 2.515131 2.895423 3.463979 14 C 4.163655 3.765725 2.458765 3.642573 5.239395 15 C 3.681185 2.461484 3.776501 4.226218 4.540970 16 H 4.863345 4.225276 3.468072 4.559360 5.920574 17 H 4.807531 4.635777 2.721413 3.999325 5.861688 18 H 4.593665 3.466592 4.231406 4.923908 5.515369 19 H 4.057964 2.732732 4.648975 4.880888 4.731514 6 7 8 9 10 6 H 0.000000 7 H 2.518983 0.000000 8 H 4.302957 4.912507 0.000000 9 S 3.838765 3.636204 2.780422 0.000000 10 O 4.222778 4.678027 3.103889 1.429778 0.000000 11 O 3.213054 2.311886 3.720002 1.471693 2.614145 12 C 3.462368 2.212863 3.484239 3.118164 4.412870 13 C 3.978951 3.486072 2.194429 2.756183 3.900275 14 C 4.495058 2.696682 4.664837 4.242300 5.614298 15 C 5.305862 4.659762 2.672304 3.639592 4.738021 16 H 5.470104 3.775123 4.959228 4.843326 6.230445 17 H 4.661659 2.518461 5.605967 4.883707 6.236705 18 H 5.989772 4.951983 3.751288 4.400431 5.613870 19 H 5.940975 5.599435 2.489386 4.015961 4.877860 11 12 13 14 15 11 O 0.000000 12 C 2.473548 0.000000 13 C 2.879195 1.487918 0.000000 14 C 3.437341 1.339758 2.497725 0.000000 15 C 3.963575 2.491471 1.341211 2.977385 0.000000 16 H 4.253813 2.136120 2.788564 1.081167 2.751525 17 H 3.814915 2.135345 3.495642 1.080816 4.057259 18 H 4.504588 2.779108 2.137432 2.748922 1.079303 19 H 4.658558 3.489691 2.134903 4.055514 1.079285 16 17 18 19 16 H 0.000000 17 H 1.803261 0.000000 18 H 2.154285 3.776445 0.000000 19 H 3.775655 5.135820 1.799204 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.564746 -0.397310 1.724160 2 6 0 -0.206149 0.808413 1.136862 3 6 0 0.681867 -1.551292 0.027852 4 6 0 -0.115031 -1.612655 1.163630 5 1 0 -1.294243 -0.420454 2.536411 6 1 0 -0.507397 -2.558171 1.524248 7 1 0 0.885473 -2.440474 -0.571304 8 1 0 -0.626437 1.743124 1.513009 9 16 0 -1.402755 0.377667 -0.781245 10 8 0 -2.762499 0.479763 -0.351203 11 8 0 -0.653724 -0.825534 -1.177654 12 6 0 1.564339 -0.370644 -0.181807 13 6 0 1.047467 0.914736 0.360908 14 6 0 2.747177 -0.502633 -0.796971 15 6 0 1.661043 2.093028 0.176517 16 1 0 3.437403 0.316220 -0.945260 17 1 0 3.111366 -1.439891 -1.193301 18 1 0 2.578235 2.209283 -0.380384 19 1 0 1.293653 3.024002 0.580459 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5645255 0.9425254 0.8568051 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7948498223 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.013184 0.003017 0.007722 Ang= 1.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644748563133E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0002 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 0.000121162 0.000624389 0.000073684 2 6 -0.000114570 -0.000468525 -0.000448182 3 6 0.000131314 -0.000366526 -0.000494172 4 6 0.000418203 -0.000236525 0.000407459 5 1 -0.000005973 0.000001749 0.000015733 6 1 -0.000048169 0.000016768 0.000051225 7 1 -0.000083797 0.000080039 0.000067966 8 1 -0.000051561 -0.000015621 0.000093288 9 16 0.000136416 -0.000427036 0.000240151 10 8 0.000110875 -0.000013866 0.000003329 11 8 -0.000759123 0.000520026 0.000102989 12 6 -0.000150054 -0.000016252 -0.000286081 13 6 0.000265159 0.000358593 0.000313208 14 6 0.000057206 0.000054414 -0.000097805 15 6 -0.000008774 -0.000084863 -0.000005966 16 1 -0.000011280 -0.000015049 -0.000026190 17 1 -0.000004990 0.000006243 -0.000007022 18 1 -0.000001564 -0.000014889 0.000006256 19 1 -0.000000480 -0.000003070 -0.000009870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000759123 RMS 0.000237900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000597855 RMS 0.000141780 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05715 0.00230 0.00958 0.01071 0.01351 Eigenvalues --- 0.01696 0.01824 0.01939 0.01995 0.02211 Eigenvalues --- 0.02572 0.02885 0.04043 0.04422 0.04547 Eigenvalues --- 0.05296 0.07031 0.07956 0.08527 0.08592 Eigenvalues --- 0.09166 0.10194 0.10495 0.10693 0.10802 Eigenvalues --- 0.10932 0.13875 0.14419 0.14883 0.15699 Eigenvalues --- 0.18065 0.21501 0.26009 0.26348 0.26849 Eigenvalues --- 0.26933 0.27286 0.27944 0.27983 0.28102 Eigenvalues --- 0.32128 0.36996 0.38117 0.39359 0.45937 Eigenvalues --- 0.49826 0.57067 0.60798 0.74245 0.75636 Eigenvalues --- 0.77265 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 R12 1 -0.79158 0.18952 -0.18919 0.17762 0.17653 D22 D10 D4 R2 D18 1 -0.16128 0.16088 -0.15396 -0.13659 0.13581 RFO step: Lambda0=9.140021309D-06 Lambda=-2.66833796D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01847796 RMS(Int)= 0.00008219 Iteration 2 RMS(Cart)= 0.00015197 RMS(Int)= 0.00001891 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62344 0.00040 0.00000 -0.00036 -0.00034 2.62310 R2 2.66813 -0.00032 0.00000 0.00019 0.00020 2.66833 R3 2.06357 0.00001 0.00000 -0.00006 -0.00006 2.06351 R4 2.06302 0.00003 0.00000 0.00000 0.00000 2.06301 R5 2.79332 -0.00014 0.00000 -0.00078 -0.00077 2.79255 R6 2.62448 0.00048 0.00000 -0.00053 -0.00053 2.62394 R7 2.06239 0.00004 0.00000 0.00033 0.00033 2.06272 R8 3.66615 -0.00060 0.00000 0.00576 0.00576 3.67192 R9 2.81350 -0.00011 0.00000 -0.00063 -0.00065 2.81285 R10 2.05103 0.00001 0.00000 0.00018 0.00018 2.05120 R11 2.70189 0.00011 0.00000 -0.00016 -0.00016 2.70173 R12 2.78110 0.00055 0.00000 -0.00019 -0.00019 2.78090 R13 2.81176 0.00006 0.00000 0.00013 0.00012 2.81187 R14 2.53178 0.00003 0.00000 0.00021 0.00021 2.53199 R15 2.53452 0.00010 0.00000 0.00040 0.00040 2.53492 R16 2.04311 0.00002 0.00000 0.00002 0.00002 2.04312 R17 2.04245 0.00001 0.00000 0.00004 0.00004 2.04248 R18 2.03959 0.00000 0.00000 -0.00002 -0.00002 2.03956 R19 2.03955 0.00000 0.00000 -0.00001 -0.00001 2.03955 A1 2.09136 -0.00010 0.00000 -0.00039 -0.00041 2.09096 A2 2.10092 0.00005 0.00000 0.00054 0.00055 2.10146 A3 2.08270 0.00006 0.00000 0.00016 0.00016 2.08286 A4 2.09256 -0.00003 0.00000 0.00003 0.00004 2.09260 A5 2.09857 0.00001 0.00000 -0.00005 -0.00008 2.09850 A6 2.03285 0.00001 0.00000 0.00023 0.00024 2.03309 A7 2.11767 -0.00009 0.00000 -0.00249 -0.00248 2.11519 A8 1.70084 0.00007 0.00000 -0.00061 -0.00058 1.70026 A9 2.08324 0.00017 0.00000 0.00524 0.00518 2.08842 A10 1.66302 0.00015 0.00000 0.00500 0.00499 1.66801 A11 2.04676 -0.00007 0.00000 -0.00130 -0.00127 2.04549 A12 1.59469 -0.00028 0.00000 -0.00962 -0.00962 1.58507 A13 2.05941 0.00000 0.00000 0.00131 0.00128 2.06069 A14 2.09766 -0.00002 0.00000 -0.00040 -0.00039 2.09727 A15 2.11489 0.00002 0.00000 -0.00057 -0.00056 2.11434 A16 2.24391 0.00001 0.00000 0.00102 0.00102 2.24493 A17 2.08158 -0.00019 0.00000 -0.00002 -0.00002 2.08155 A18 2.01284 -0.00024 0.00000 -0.00057 -0.00066 2.01218 A19 2.10579 0.00003 0.00000 0.00003 0.00006 2.10586 A20 2.16431 0.00021 0.00000 0.00068 0.00071 2.16502 A21 2.00859 0.00021 0.00000 0.00258 0.00252 2.01111 A22 2.12157 -0.00016 0.00000 -0.00180 -0.00177 2.11980 A23 2.15301 -0.00006 0.00000 -0.00078 -0.00075 2.15226 A24 2.15555 0.00001 0.00000 0.00023 0.00023 2.15578 A25 2.15471 0.00000 0.00000 -0.00020 -0.00020 2.15451 A26 1.97292 -0.00001 0.00000 -0.00003 -0.00003 1.97289 A27 2.15836 0.00002 0.00000 0.00019 0.00019 2.15854 A28 2.15391 0.00000 0.00000 0.00002 0.00002 2.15393 A29 1.97086 -0.00001 0.00000 -0.00021 -0.00021 1.97065 D1 3.04379 0.00006 0.00000 0.00452 0.00454 3.04833 D2 -0.47329 0.00003 0.00000 0.00519 0.00521 -0.46808 D3 0.04043 0.00006 0.00000 0.00199 0.00198 0.04242 D4 2.80654 0.00003 0.00000 0.00266 0.00265 2.80919 D5 0.00019 0.00006 0.00000 -0.00499 -0.00500 -0.00481 D6 -2.98284 0.00004 0.00000 -0.00728 -0.00731 -2.99014 D7 3.00500 0.00006 0.00000 -0.00245 -0.00245 3.00255 D8 0.02197 0.00005 0.00000 -0.00474 -0.00475 0.01722 D9 0.40303 0.00002 0.00000 0.01031 0.01032 0.41335 D10 -2.73371 -0.00001 0.00000 0.00998 0.00998 -2.72373 D11 -3.10166 -0.00002 0.00000 0.01092 0.01093 -3.09073 D12 0.04479 -0.00005 0.00000 0.01058 0.01059 0.05537 D13 -2.91300 0.00001 0.00000 -0.00306 -0.00308 -2.91608 D14 0.06839 0.00002 0.00000 -0.00072 -0.00073 0.06765 D15 -1.15272 0.00021 0.00000 0.00191 0.00190 -1.15082 D16 1.82867 0.00022 0.00000 0.00425 0.00425 1.83291 D17 0.51947 -0.00004 0.00000 -0.00864 -0.00867 0.51080 D18 -2.78233 -0.00003 0.00000 -0.00630 -0.00633 -2.78866 D19 0.89720 0.00004 0.00000 -0.00067 -0.00068 0.89651 D20 3.03698 0.00000 0.00000 -0.00227 -0.00227 3.03471 D21 -1.19460 -0.00009 0.00000 -0.00433 -0.00432 -1.19892 D22 -0.55581 0.00009 0.00000 0.02390 0.02390 -0.53190 D23 2.56308 0.00009 0.00000 0.03013 0.03014 2.59322 D24 2.86500 0.00005 0.00000 0.01880 0.01878 2.88378 D25 -0.29930 0.00005 0.00000 0.02503 0.02502 -0.27428 D26 1.17799 0.00003 0.00000 0.01828 0.01826 1.19625 D27 -1.98631 0.00004 0.00000 0.02452 0.02450 -1.96181 D28 -1.85273 -0.00007 0.00000 -0.00204 -0.00204 -1.85477 D29 0.09415 -0.00007 0.00000 -0.02347 -0.02348 0.07067 D30 -3.05240 -0.00003 0.00000 -0.02314 -0.02314 -3.07553 D31 -3.02388 -0.00007 0.00000 -0.02993 -0.02994 -3.05383 D32 0.11276 -0.00003 0.00000 -0.02960 -0.02960 0.08316 D33 -3.10630 -0.00002 0.00000 -0.00585 -0.00585 -3.11215 D34 0.03147 0.00000 0.00000 -0.00495 -0.00495 0.02652 D35 0.01054 -0.00002 0.00000 0.00093 0.00093 0.01147 D36 -3.13488 0.00000 0.00000 0.00183 0.00183 -3.13305 D37 3.13774 0.00002 0.00000 -0.00200 -0.00200 3.13574 D38 0.00892 0.00001 0.00000 -0.00139 -0.00139 0.00753 D39 0.00141 -0.00002 0.00000 -0.00237 -0.00237 -0.00096 D40 -3.12741 -0.00003 0.00000 -0.00176 -0.00176 -3.12917 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.071536 0.001800 NO RMS Displacement 0.018488 0.001200 NO Predicted change in Energy=-8.865999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.549592 0.432361 1.728410 2 6 0 0.205149 -0.786222 1.159912 3 6 0 -0.696838 1.547041 0.004814 4 6 0 0.089882 1.633570 1.145692 5 1 0 1.273795 0.476466 2.544478 6 1 0 0.466567 2.589142 1.496682 7 1 0 -0.906481 2.427460 -0.605420 8 1 0 0.629786 -1.710768 1.555773 9 16 0 1.416405 -0.373768 -0.757746 10 8 0 2.773862 -0.456610 -0.316760 11 8 0 0.658508 0.815023 -1.179585 12 6 0 -1.558077 0.351631 -0.207048 13 6 0 -1.040718 -0.915906 0.375852 14 6 0 -2.720734 0.455171 -0.864893 15 6 0 -1.648394 -2.101352 0.218188 16 1 0 -3.393881 -0.376169 -1.022006 17 1 0 -3.083676 1.379707 -1.291171 18 1 0 -2.561096 -2.236197 -0.341865 19 1 0 -1.280545 -3.019771 0.649515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388084 0.000000 3 C 2.401433 2.755349 0.000000 4 C 1.412018 2.422578 1.388532 0.000000 5 H 1.091963 2.157176 3.388130 2.167289 0.000000 6 H 2.170781 3.402181 2.159898 1.085450 2.492567 7 H 3.398136 3.831432 1.091546 2.165501 4.299051 8 H 2.151567 1.091700 3.844311 3.412369 2.485212 9 S 2.753576 2.305357 2.955809 3.067923 3.412905 10 O 3.149662 2.981190 4.020422 3.702887 3.362665 11 O 2.935085 2.871021 1.943094 2.529876 3.789702 12 C 2.862653 2.504447 1.488497 2.487779 3.950441 13 C 2.485221 1.477752 2.514365 2.893223 3.463901 14 C 4.173819 3.768511 2.458602 3.651115 5.251716 15 C 3.678534 2.460087 3.776474 4.222737 4.538277 16 H 4.875397 4.228703 3.468017 4.568870 5.935824 17 H 4.818295 4.638472 2.721134 4.009267 5.874998 18 H 4.591690 3.465526 4.231847 4.920936 5.513248 19 H 4.053472 2.730665 4.648885 4.876254 4.726438 6 7 8 9 10 6 H 0.000000 7 H 2.515996 0.000000 8 H 4.303412 4.914856 0.000000 9 S 3.842327 3.642236 2.785445 0.000000 10 O 4.229513 4.684668 3.110684 1.429693 0.000000 11 O 3.216636 2.319226 3.723254 1.471591 2.614620 12 C 3.465305 2.211864 3.485366 3.110791 4.408060 13 C 3.976623 3.486978 2.194221 2.759785 3.904061 14 C 4.504415 2.692353 4.666572 4.220728 5.596640 15 C 5.301730 4.662500 2.670541 3.651025 4.748441 16 H 5.480869 3.771080 4.961451 4.817540 6.208455 17 H 4.673231 2.511617 5.607667 4.859007 6.215488 18 H 5.985891 4.955493 3.749511 4.411588 5.623997 19 H 5.935486 5.602421 2.486796 4.031780 4.893026 11 12 13 14 15 11 O 0.000000 12 C 2.464510 0.000000 13 C 2.881470 1.487980 0.000000 14 C 3.412888 1.339869 2.498350 0.000000 15 C 3.972506 2.491207 1.341421 2.976372 0.000000 16 H 4.226776 2.136358 2.789749 1.081175 2.749739 17 H 3.786194 2.135349 3.496067 1.080836 4.056596 18 H 4.514152 2.778683 2.137717 2.746362 1.079291 19 H 4.670243 3.489567 2.135101 4.054972 1.079282 16 17 18 19 16 H 0.000000 17 H 1.803269 0.000000 18 H 2.148447 3.774789 0.000000 19 H 3.774759 5.135460 1.799065 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.573749 -0.373331 1.729833 2 6 0 -0.205051 0.823443 1.131024 3 6 0 0.679024 -1.554410 0.055768 4 6 0 -0.123413 -1.597085 1.188153 5 1 0 -1.308917 -0.383882 2.537175 6 1 0 -0.517882 -2.536858 1.561547 7 1 0 0.884170 -2.454941 -0.525981 8 1 0 -0.621784 1.764776 1.494389 9 16 0 -1.397224 0.371987 -0.789804 10 8 0 -2.758943 0.486032 -0.369402 11 8 0 -0.650648 -0.838737 -1.167097 12 6 0 1.559522 -0.377467 -0.179073 13 6 0 1.052471 0.913371 0.360114 14 6 0 2.728971 -0.515848 -0.818205 15 6 0 1.678616 2.085374 0.176373 16 1 0 3.415624 0.301358 -0.990313 17 1 0 3.084411 -1.457215 -1.212790 18 1 0 2.600229 2.191490 -0.375204 19 1 0 1.318120 3.020841 0.576114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586702 0.9422620 0.8593357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7756701602 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004882 0.000404 0.002060 Ang= 0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644117465737E-02 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0002 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 -0.000054878 -0.000039927 0.000003183 2 6 0.000093281 0.000073105 0.000014894 3 6 0.000012678 -0.000008173 -0.000060659 4 6 -0.000003323 0.000015807 0.000043857 5 1 -0.000009958 -0.000004048 0.000005874 6 1 0.000000144 -0.000001955 0.000003320 7 1 0.000006526 0.000004638 -0.000017324 8 1 0.000012184 -0.000003522 -0.000016042 9 16 -0.000061757 0.000009262 -0.000000532 10 8 -0.000030543 0.000003086 0.000010060 11 8 0.000130037 0.000015747 -0.000058272 12 6 -0.000014884 0.000000362 0.000104019 13 6 -0.000065665 -0.000061092 -0.000061537 14 6 -0.000015724 -0.000002602 0.000002640 15 6 0.000008116 -0.000000897 0.000021094 16 1 -0.000001045 0.000003104 0.000001947 17 1 -0.000001042 -0.000003034 0.000003797 18 1 -0.000004203 0.000000239 -0.000002877 19 1 0.000000056 -0.000000100 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130037 RMS 0.000036307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184929 RMS 0.000029236 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05703 0.00218 0.00981 0.01070 0.01322 Eigenvalues --- 0.01701 0.01825 0.01937 0.01995 0.02211 Eigenvalues --- 0.02576 0.02884 0.04043 0.04422 0.04550 Eigenvalues --- 0.05291 0.07092 0.07974 0.08527 0.08593 Eigenvalues --- 0.09168 0.10197 0.10495 0.10693 0.10802 Eigenvalues --- 0.10932 0.13881 0.14452 0.14886 0.15704 Eigenvalues --- 0.18068 0.21470 0.26008 0.26350 0.26849 Eigenvalues --- 0.26933 0.27287 0.27944 0.27984 0.28102 Eigenvalues --- 0.32419 0.37001 0.38107 0.39351 0.45939 Eigenvalues --- 0.49824 0.57067 0.60839 0.74235 0.75636 Eigenvalues --- 0.77254 Eigenvectors required to have negative eigenvalues: R8 D9 D2 D17 R12 1 0.79060 -0.19031 0.18995 -0.17799 -0.17693 D22 D10 D4 R2 D18 1 0.16205 -0.15808 0.15260 0.13695 -0.13400 RFO step: Lambda0=2.028848201D-10 Lambda=-1.14319634D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00201151 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 -0.00005 0.00000 -0.00010 -0.00010 2.62300 R2 2.66833 -0.00001 0.00000 0.00009 0.00009 2.66842 R3 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06301 0.00000 0.00000 0.00002 0.00002 2.06303 R5 2.79255 0.00005 0.00000 0.00015 0.00015 2.79270 R6 2.62394 0.00003 0.00000 0.00000 0.00000 2.62394 R7 2.06272 0.00001 0.00000 -0.00001 -0.00001 2.06271 R8 3.67192 0.00005 0.00000 0.00113 0.00113 3.67305 R9 2.81285 0.00004 0.00000 0.00007 0.00007 2.81292 R10 2.05120 0.00000 0.00000 -0.00002 -0.00002 2.05119 R11 2.70173 -0.00003 0.00000 -0.00002 -0.00002 2.70170 R12 2.78090 -0.00005 0.00000 -0.00017 -0.00017 2.78074 R13 2.81187 0.00002 0.00000 -0.00002 -0.00002 2.81185 R14 2.53199 0.00001 0.00000 0.00000 0.00000 2.53198 R15 2.53492 0.00000 0.00000 -0.00005 -0.00005 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04248 R18 2.03956 0.00001 0.00000 0.00002 0.00002 2.03958 R19 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 A1 2.09096 0.00002 0.00000 0.00006 0.00006 2.09101 A2 2.10146 -0.00001 0.00000 -0.00005 -0.00005 2.10141 A3 2.08286 -0.00001 0.00000 -0.00005 -0.00005 2.08281 A4 2.09260 0.00000 0.00000 0.00010 0.00010 2.09270 A5 2.09850 -0.00001 0.00000 -0.00012 -0.00012 2.09837 A6 2.03309 -0.00001 0.00000 0.00000 0.00000 2.03309 A7 2.11519 0.00000 0.00000 0.00038 0.00038 2.11556 A8 1.70026 0.00000 0.00000 0.00001 0.00001 1.70027 A9 2.08842 -0.00004 0.00000 -0.00074 -0.00074 2.08768 A10 1.66801 0.00000 0.00000 -0.00113 -0.00113 1.66688 A11 2.04549 0.00003 0.00000 0.00020 0.00020 2.04569 A12 1.58507 0.00003 0.00000 0.00171 0.00171 1.58678 A13 2.06069 0.00000 0.00000 -0.00015 -0.00015 2.06053 A14 2.09727 -0.00001 0.00000 -0.00002 -0.00002 2.09725 A15 2.11434 0.00000 0.00000 0.00014 0.00014 2.11448 A16 2.24493 0.00000 0.00000 -0.00004 -0.00004 2.24489 A17 2.08155 -0.00018 0.00000 -0.00090 -0.00090 2.08066 A18 2.01218 0.00002 0.00000 0.00019 0.00019 2.01237 A19 2.10586 0.00000 0.00000 -0.00007 -0.00007 2.10579 A20 2.16502 -0.00002 0.00000 -0.00013 -0.00013 2.16489 A21 2.01111 -0.00003 0.00000 -0.00037 -0.00037 2.01074 A22 2.11980 -0.00001 0.00000 0.00012 0.00012 2.11992 A23 2.15226 0.00003 0.00000 0.00025 0.00025 2.15251 A24 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A25 2.15451 0.00000 0.00000 0.00002 0.00002 2.15453 A26 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A27 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A28 2.15393 0.00000 0.00000 -0.00002 -0.00002 2.15391 A29 1.97065 0.00000 0.00000 0.00003 0.00003 1.97068 D1 3.04833 -0.00002 0.00000 -0.00104 -0.00104 3.04728 D2 -0.46808 -0.00004 0.00000 -0.00112 -0.00112 -0.46920 D3 0.04242 0.00000 0.00000 -0.00068 -0.00068 0.04174 D4 2.80919 -0.00003 0.00000 -0.00075 -0.00075 2.80844 D5 -0.00481 0.00000 0.00000 0.00070 0.00070 -0.00411 D6 -2.99014 0.00001 0.00000 0.00090 0.00090 -2.98924 D7 3.00255 -0.00001 0.00000 0.00034 0.00034 3.00289 D8 0.01722 0.00000 0.00000 0.00054 0.00054 0.01776 D9 0.41335 0.00003 0.00000 -0.00061 -0.00061 0.41274 D10 -2.72373 0.00003 0.00000 -0.00018 -0.00018 -2.72391 D11 -3.09073 0.00000 0.00000 -0.00066 -0.00066 -3.09140 D12 0.05537 0.00001 0.00000 -0.00023 -0.00023 0.05514 D13 -2.91608 0.00001 0.00000 0.00052 0.00052 -2.91555 D14 0.06765 0.00000 0.00000 0.00030 0.00030 0.06796 D15 -1.15082 0.00000 0.00000 -0.00072 -0.00072 -1.15154 D16 1.83291 -0.00001 0.00000 -0.00094 -0.00094 1.83197 D17 0.51080 0.00003 0.00000 0.00114 0.00114 0.51194 D18 -2.78866 0.00002 0.00000 0.00092 0.00092 -2.78774 D19 0.89651 0.00003 0.00000 0.00174 0.00174 0.89826 D20 3.03471 0.00004 0.00000 0.00189 0.00189 3.03660 D21 -1.19892 0.00007 0.00000 0.00222 0.00222 -1.19671 D22 -0.53190 -0.00004 0.00000 -0.00281 -0.00281 -0.53471 D23 2.59322 -0.00003 0.00000 -0.00351 -0.00351 2.58971 D24 2.88378 -0.00001 0.00000 -0.00225 -0.00225 2.88153 D25 -0.27428 0.00000 0.00000 -0.00295 -0.00295 -0.27723 D26 1.19625 -0.00003 0.00000 -0.00188 -0.00188 1.19437 D27 -1.96181 -0.00002 0.00000 -0.00258 -0.00258 -1.96440 D28 -1.85477 0.00004 0.00000 -0.00141 -0.00141 -1.85619 D29 0.07067 0.00002 0.00000 0.00243 0.00243 0.07309 D30 -3.07553 0.00001 0.00000 0.00199 0.00199 -3.07354 D31 -3.05383 0.00001 0.00000 0.00316 0.00316 -3.05067 D32 0.08316 0.00000 0.00000 0.00272 0.00272 0.08588 D33 -3.11215 0.00000 0.00000 0.00073 0.00073 -3.11142 D34 0.02652 -0.00001 0.00000 0.00053 0.00052 0.02704 D35 0.01147 0.00001 0.00000 -0.00003 -0.00003 0.01144 D36 -3.13305 0.00000 0.00000 -0.00024 -0.00024 -3.13328 D37 3.13574 0.00000 0.00000 -0.00005 -0.00005 3.13569 D38 0.00753 0.00000 0.00000 -0.00013 -0.00013 0.00740 D39 -0.00096 0.00000 0.00000 0.00042 0.00042 -0.00054 D40 -3.12917 0.00001 0.00000 0.00033 0.00033 -3.12884 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007562 0.001800 NO RMS Displacement 0.002011 0.001200 NO Predicted change in Energy=-5.714979D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548372 0.432876 1.728597 2 6 0 0.205026 -0.785838 1.159846 3 6 0 -0.696127 1.546908 0.003284 4 6 0 0.089447 1.633972 1.144909 5 1 0 1.271523 0.477251 2.545587 6 1 0 0.466103 2.589590 1.495773 7 1 0 -0.904894 2.426693 -0.608149 8 1 0 0.629869 -1.710220 1.555899 9 16 0 1.416954 -0.374440 -0.757244 10 8 0 2.773853 -0.458945 -0.314900 11 8 0 0.661129 0.815198 -1.180102 12 6 0 -1.558039 0.351684 -0.207159 13 6 0 -1.040381 -0.916061 0.374993 14 6 0 -2.722022 0.455721 -0.862570 15 6 0 -1.647364 -2.101731 0.216577 16 1 0 -3.395990 -0.375269 -1.018005 17 1 0 -3.085420 1.380370 -1.288204 18 1 0 -2.559697 -2.236821 -0.344036 19 1 0 -1.279238 -3.020127 0.647726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401364 2.755252 0.000000 4 C 1.412068 2.422615 1.388530 0.000000 5 H 1.091965 2.157101 3.388084 2.167303 0.000000 6 H 2.170804 3.402135 2.159974 1.085440 2.492546 7 H 3.398186 3.831199 1.091538 2.165718 4.299205 8 H 2.151586 1.091710 3.844185 3.412416 2.485202 9 S 2.754197 2.305049 2.955518 3.068253 3.413974 10 O 3.150236 2.980034 4.020628 3.703698 3.363903 11 O 2.935884 2.871708 1.943694 2.530393 3.790455 12 C 2.861941 2.504208 1.488535 2.487279 3.949657 13 C 2.485158 1.477833 2.514537 2.893432 3.463769 14 C 4.172547 3.768189 2.458585 3.650015 5.250181 15 C 3.678545 2.460219 3.776627 4.223007 4.538208 16 H 4.873901 4.228347 3.468004 4.567660 5.933941 17 H 4.816978 4.638151 2.721102 4.008009 5.873375 18 H 4.591643 3.465647 4.232036 4.921175 5.513107 19 H 4.053599 2.730815 4.648992 4.876589 4.726511 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303347 4.914534 0.000000 9 S 3.842613 3.641367 2.784680 0.000000 10 O 4.230581 4.684665 3.108415 1.429680 0.000000 11 O 3.216646 2.318723 3.723495 1.471502 2.614502 12 C 3.464873 2.212025 3.485220 3.111339 4.408403 13 C 3.976837 3.486966 2.194302 2.759314 3.902985 14 C 4.503256 2.692845 4.666419 4.222722 5.598321 15 C 5.302035 4.662409 2.670740 3.649919 4.746407 16 H 5.479528 3.771543 4.961312 4.820003 6.210340 17 H 4.671836 2.512362 5.607499 4.861342 6.217836 18 H 5.986201 4.955452 3.749719 4.410551 5.622139 19 H 5.935850 5.602250 2.487031 4.030267 4.890178 11 12 13 14 15 11 O 0.000000 12 C 2.467017 0.000000 13 C 2.882832 1.487968 0.000000 14 C 3.416981 1.339868 2.498253 0.000000 15 C 3.973453 2.491340 1.341393 2.976577 0.000000 16 H 4.231277 2.136352 2.789587 1.081174 2.750010 17 H 3.790480 2.135357 3.495999 1.080832 4.056772 18 H 4.515258 2.778924 2.137693 2.746819 1.079299 19 H 4.670728 3.489652 2.135071 4.055138 1.079286 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 2.149186 3.775171 0.000000 19 H 3.774993 5.135611 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571818 -0.375871 1.729776 2 6 0 -0.205180 0.821789 1.131599 3 6 0 0.679754 -1.554064 0.052880 4 6 0 -0.121394 -1.598763 1.186097 5 1 0 -1.305850 -0.387869 2.538134 6 1 0 -0.515084 -2.539177 1.558670 7 1 0 0.884660 -2.453371 -0.530829 8 1 0 -0.622789 1.762365 1.495947 9 16 0 -1.397893 0.372030 -0.788922 10 8 0 -2.759088 0.486414 -0.366961 11 8 0 -0.652519 -0.838682 -1.168276 12 6 0 1.559992 -0.376429 -0.179698 13 6 0 1.051746 0.913792 0.359805 14 6 0 2.730762 -0.513872 -0.816607 15 6 0 1.676309 2.086622 0.176152 16 1 0 3.417575 0.303672 -0.986448 17 1 0 3.087311 -1.454761 -1.211320 18 1 0 2.597420 2.194100 -0.376016 19 1 0 1.314878 3.021477 0.576490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587658 0.9422629 0.8590358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7634142394 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000454 -0.000175 -0.000286 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = 0.644061810885E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0002 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 0.000001620 -0.000003952 0.000000058 2 6 -0.000003479 0.000004331 -0.000002504 3 6 -0.000005810 0.000000580 0.000005928 4 6 -0.000000498 0.000003829 -0.000006309 5 1 -0.000001014 -0.000000172 0.000001357 6 1 0.000000367 0.000000507 -0.000000506 7 1 0.000000134 -0.000000405 -0.000000547 8 1 0.000001554 -0.000000655 -0.000000391 9 16 0.000006763 -0.000003304 -0.000011444 10 8 -0.000001151 0.000001671 0.000003526 11 8 -0.000005483 -0.000004817 0.000011834 12 6 0.000012238 0.000000571 -0.000002081 13 6 -0.000002273 0.000002280 -0.000000543 14 6 -0.000002437 0.000003566 -0.000000056 15 6 0.000000785 -0.000003056 0.000002462 16 1 -0.000000882 -0.000000147 0.000000061 17 1 -0.000000084 -0.000000070 -0.000000274 18 1 -0.000000269 -0.000000651 -0.000000700 19 1 -0.000000084 -0.000000104 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012238 RMS 0.000003712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021317 RMS 0.000002984 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05650 0.00125 0.00968 0.01048 0.01189 Eigenvalues --- 0.01697 0.01809 0.01930 0.01990 0.02155 Eigenvalues --- 0.02531 0.02881 0.03986 0.04421 0.04549 Eigenvalues --- 0.05607 0.07173 0.08002 0.08527 0.08592 Eigenvalues --- 0.09111 0.10185 0.10495 0.10692 0.10801 Eigenvalues --- 0.10933 0.13892 0.14462 0.14882 0.15726 Eigenvalues --- 0.18106 0.21457 0.26007 0.26350 0.26849 Eigenvalues --- 0.26933 0.27286 0.27943 0.27983 0.28102 Eigenvalues --- 0.32206 0.37000 0.38096 0.39333 0.45931 Eigenvalues --- 0.49826 0.57063 0.60834 0.74201 0.75634 Eigenvalues --- 0.77243 Eigenvectors required to have negative eigenvalues: R8 D2 R12 D9 D17 1 0.80047 0.18418 -0.17922 -0.17721 -0.17046 D22 D4 R2 D10 D18 1 0.16233 0.14731 0.13785 -0.13327 -0.12549 RFO step: Lambda0=1.910504741D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025446 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62394 -0.00001 0.00000 -0.00001 -0.00001 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R9 2.81292 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R11 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R12 2.78074 0.00000 0.00000 0.00000 0.00000 2.78074 R13 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81184 R14 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10141 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09270 0.00000 0.00000 -0.00002 -0.00002 2.09267 A5 2.09837 0.00000 0.00000 0.00003 0.00003 2.09840 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A8 1.70027 0.00000 0.00000 -0.00004 -0.00004 1.70023 A9 2.08768 0.00000 0.00000 0.00001 0.00001 2.08769 A10 1.66688 0.00000 0.00000 0.00004 0.00004 1.66692 A11 2.04569 0.00000 0.00000 0.00000 0.00000 2.04570 A12 1.58678 0.00000 0.00000 -0.00004 -0.00004 1.58674 A13 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A14 2.09725 0.00000 0.00000 0.00001 0.00001 2.09725 A15 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A16 2.24489 0.00000 0.00000 -0.00004 -0.00004 2.24485 A17 2.08066 0.00002 0.00000 0.00016 0.00016 2.08082 A18 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A19 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A20 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A21 2.01074 0.00000 0.00000 -0.00002 -0.00002 2.01072 A22 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A23 2.15251 0.00001 0.00000 0.00003 0.00003 2.15254 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15454 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97067 D1 3.04728 0.00000 0.00000 -0.00002 -0.00002 3.04727 D2 -0.46920 0.00000 0.00000 -0.00001 -0.00001 -0.46921 D3 0.04174 0.00000 0.00000 -0.00004 -0.00004 0.04170 D4 2.80844 0.00000 0.00000 -0.00003 -0.00003 2.80841 D5 -0.00411 0.00000 0.00000 0.00013 0.00013 -0.00398 D6 -2.98924 0.00000 0.00000 0.00011 0.00011 -2.98913 D7 3.00289 0.00000 0.00000 0.00015 0.00015 3.00304 D8 0.01776 0.00000 0.00000 0.00013 0.00013 0.01789 D9 0.41274 0.00000 0.00000 -0.00019 -0.00019 0.41255 D10 -2.72391 0.00000 0.00000 -0.00024 -0.00024 -2.72416 D11 -3.09140 0.00000 0.00000 -0.00018 -0.00018 -3.09158 D12 0.05514 0.00000 0.00000 -0.00024 -0.00024 0.05490 D13 -2.91555 0.00000 0.00000 0.00000 0.00000 -2.91556 D14 0.06796 0.00000 0.00000 0.00002 0.00002 0.06797 D15 -1.15154 0.00000 0.00000 0.00001 0.00001 -1.15153 D16 1.83197 0.00000 0.00000 0.00004 0.00004 1.83200 D17 0.51194 0.00000 0.00000 -0.00006 -0.00006 0.51188 D18 -2.78774 0.00000 0.00000 -0.00004 -0.00004 -2.78777 D19 0.89826 0.00000 0.00000 -0.00018 -0.00018 0.89807 D20 3.03660 0.00000 0.00000 -0.00018 -0.00018 3.03642 D21 -1.19671 0.00000 0.00000 -0.00018 -0.00018 -1.19689 D22 -0.53471 0.00000 0.00000 -0.00014 -0.00014 -0.53485 D23 2.58971 0.00000 0.00000 -0.00026 -0.00026 2.58945 D24 2.88153 0.00000 0.00000 -0.00020 -0.00020 2.88134 D25 -0.27723 0.00000 0.00000 -0.00031 -0.00031 -0.27754 D26 1.19437 0.00000 0.00000 -0.00022 -0.00022 1.19415 D27 -1.96440 0.00000 0.00000 -0.00033 -0.00033 -1.96473 D28 -1.85619 0.00001 0.00000 0.00046 0.00046 -1.85572 D29 0.07309 0.00000 0.00000 0.00025 0.00025 0.07334 D30 -3.07354 0.00000 0.00000 0.00030 0.00030 -3.07324 D31 -3.05067 0.00000 0.00000 0.00037 0.00037 -3.05030 D32 0.08588 0.00000 0.00000 0.00042 0.00042 0.08630 D33 -3.11142 0.00000 0.00000 0.00008 0.00008 -3.11134 D34 0.02704 0.00000 0.00000 0.00009 0.00009 0.02713 D35 0.01144 0.00000 0.00000 -0.00005 -0.00005 0.01139 D36 -3.13328 0.00000 0.00000 -0.00004 -0.00004 -3.13332 D37 3.13569 0.00000 0.00000 0.00006 0.00006 3.13576 D38 0.00740 0.00000 0.00000 0.00006 0.00006 0.00746 D39 -0.00054 0.00000 0.00000 0.00001 0.00001 -0.00054 D40 -3.12884 0.00000 0.00000 0.00000 0.00000 -3.12884 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-4.514721D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9437 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8062 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4022 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3361 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2279 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2129 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4184 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6155 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5051 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2096 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9158 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0598 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1633 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1508 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6228 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2129 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.3001 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6527 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0393 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2067 -DE/DX = 0.0 ! ! A22 A(2,13,15) 121.4627 -DE/DX = 0.0 ! ! A23 A(12,13,15) 123.33 -DE/DX = 0.0 ! ! A24 A(12,14,16) 123.5168 -DE/DX = 0.0 ! ! A25 A(12,14,17) 123.4456 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0374 -DE/DX = 0.0 ! ! A27 A(13,15,18) 123.6747 -DE/DX = 0.0 ! ! A28 A(13,15,19) 123.41 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.9115 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5965 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.8831 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3915 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9118 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2356 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2709 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0529 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0176 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6481 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -156.0687 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.124 -DE/DX = 0.0 ! ! D12 D(8,2,13,15) 3.1592 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0489 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.8936 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9785 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.964 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.332 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.7255 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4664 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9844 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5662 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.6367 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3794 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.0996 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8843 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4323 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5516 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3516 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.188 -DE/DX = 0.0 ! ! D30 D(3,12,13,15) -176.1011 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.7905 -DE/DX = 0.0 ! ! D32 D(14,12,13,15) 4.9203 -DE/DX = 0.0 ! ! D33 D(3,12,14,16) -178.2713 -DE/DX = 0.0 ! ! D34 D(3,12,14,17) 1.5495 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 0.6552 -DE/DX = 0.0 ! ! D36 D(13,12,14,17) -179.524 -DE/DX = 0.0 ! ! D37 D(2,13,15,18) 179.6621 -DE/DX = 0.0 ! ! D38 D(2,13,15,19) 0.424 -DE/DX = 0.0 ! ! D39 D(12,13,15,18) -0.0312 -DE/DX = 0.0 ! ! D40 D(12,13,15,19) -179.2693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548372 0.432876 1.728597 2 6 0 0.205026 -0.785838 1.159846 3 6 0 -0.696127 1.546908 0.003284 4 6 0 0.089447 1.633972 1.144909 5 1 0 1.271523 0.477251 2.545587 6 1 0 0.466103 2.589590 1.495773 7 1 0 -0.904894 2.426693 -0.608149 8 1 0 0.629869 -1.710220 1.555899 9 16 0 1.416954 -0.374440 -0.757244 10 8 0 2.773853 -0.458945 -0.314900 11 8 0 0.661129 0.815198 -1.180102 12 6 0 -1.558039 0.351684 -0.207159 13 6 0 -1.040381 -0.916061 0.374993 14 6 0 -2.722022 0.455721 -0.862570 15 6 0 -1.647364 -2.101731 0.216577 16 1 0 -3.395990 -0.375269 -1.018005 17 1 0 -3.085420 1.380370 -1.288204 18 1 0 -2.559697 -2.236821 -0.344036 19 1 0 -1.279238 -3.020127 0.647726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401364 2.755252 0.000000 4 C 1.412068 2.422615 1.388530 0.000000 5 H 1.091965 2.157101 3.388084 2.167303 0.000000 6 H 2.170804 3.402135 2.159974 1.085440 2.492546 7 H 3.398186 3.831199 1.091538 2.165718 4.299205 8 H 2.151586 1.091710 3.844185 3.412416 2.485202 9 S 2.754197 2.305049 2.955518 3.068253 3.413974 10 O 3.150236 2.980034 4.020628 3.703698 3.363903 11 O 2.935884 2.871708 1.943694 2.530393 3.790455 12 C 2.861941 2.504208 1.488535 2.487279 3.949657 13 C 2.485158 1.477833 2.514537 2.893432 3.463769 14 C 4.172547 3.768189 2.458585 3.650015 5.250181 15 C 3.678545 2.460219 3.776627 4.223007 4.538208 16 H 4.873901 4.228347 3.468004 4.567660 5.933941 17 H 4.816978 4.638151 2.721102 4.008009 5.873375 18 H 4.591643 3.465647 4.232036 4.921175 5.513107 19 H 4.053599 2.730815 4.648992 4.876589 4.726511 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303347 4.914534 0.000000 9 S 3.842613 3.641367 2.784680 0.000000 10 O 4.230581 4.684665 3.108415 1.429680 0.000000 11 O 3.216646 2.318723 3.723495 1.471502 2.614502 12 C 3.464873 2.212025 3.485220 3.111339 4.408403 13 C 3.976837 3.486966 2.194302 2.759314 3.902985 14 C 4.503256 2.692845 4.666419 4.222722 5.598321 15 C 5.302035 4.662409 2.670740 3.649919 4.746407 16 H 5.479528 3.771543 4.961312 4.820003 6.210340 17 H 4.671836 2.512362 5.607499 4.861342 6.217836 18 H 5.986201 4.955452 3.749719 4.410551 5.622139 19 H 5.935850 5.602250 2.487031 4.030267 4.890178 11 12 13 14 15 11 O 0.000000 12 C 2.467017 0.000000 13 C 2.882832 1.487968 0.000000 14 C 3.416981 1.339868 2.498253 0.000000 15 C 3.973453 2.491340 1.341393 2.976577 0.000000 16 H 4.231277 2.136352 2.789587 1.081174 2.750010 17 H 3.790480 2.135357 3.495999 1.080832 4.056772 18 H 4.515258 2.778924 2.137693 2.746819 1.079299 19 H 4.670728 3.489652 2.135071 4.055138 1.079286 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 2.149186 3.775171 0.000000 19 H 3.774993 5.135611 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571818 -0.375871 1.729776 2 6 0 -0.205180 0.821789 1.131599 3 6 0 0.679754 -1.554064 0.052880 4 6 0 -0.121394 -1.598763 1.186097 5 1 0 -1.305850 -0.387869 2.538134 6 1 0 -0.515084 -2.539177 1.558670 7 1 0 0.884660 -2.453371 -0.530829 8 1 0 -0.622789 1.762365 1.495947 9 16 0 -1.397893 0.372030 -0.788922 10 8 0 -2.759088 0.486414 -0.366961 11 8 0 -0.652519 -0.838682 -1.168276 12 6 0 1.559992 -0.376429 -0.179698 13 6 0 1.051746 0.913792 0.359805 14 6 0 2.730762 -0.513872 -0.816607 15 6 0 1.676309 2.086622 0.176152 16 1 0 3.417575 0.303672 -0.986448 17 1 0 3.087311 -1.454761 -1.211320 18 1 0 2.597420 2.194100 -0.376016 19 1 0 1.314878 3.021477 0.576490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587658 0.9422629 0.8590358 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996868 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353767 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810154 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628674 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624151 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008105 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900574 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327574 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.400776 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003132 2 C -0.349662 3 C 0.122868 4 C -0.353767 5 H 0.146562 6 H 0.172581 7 H 0.145136 8 H 0.171412 9 S 1.189846 10 O -0.628674 11 O -0.624151 12 C -0.008105 13 C 0.099426 14 C -0.327574 15 C -0.400776 16 H 0.160331 17 H 0.158193 18 H 0.161896 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.178251 3 C 0.268004 4 C -0.181186 9 S 1.189846 10 O -0.628674 11 O -0.624151 12 C -0.008105 13 C 0.099426 14 C -0.009050 15 C -0.077552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3387 Z= 0.0817 Tot= 2.4974 N-N= 3.477634142394D+02 E-N=-6.237544231844D+02 KE=-3.449011083441D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C8H8O2S1|APS315|02-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.5483720864,0.4328755698,1.72 85968204|C,0.2050264015,-0.7858382428,1.1598457186|C,-0.6961268411,1.5 46907547,0.0032835295|C,0.0894470427,1.633971597,1.1449093509|H,1.2715 225508,0.4772508533,2.5455868739|H,0.4661027763,2.5895898713,1.4957726 274|H,-0.9048938227,2.4266933883,-0.6081486608|H,0.6298685619,-1.71021 98246,1.5558989991|S,1.4169538039,-0.3744395608,-0.7572444355|O,2.7738 532529,-0.4589452408,-0.3148998731|O,0.6611292455,0.815198011,-1.18010 24353|C,-1.5580386685,0.3516841772,-0.2071586494|C,-1.0403812529,-0.91 60614561,0.3749934026|C,-2.7220219833,0.4557212376,-0.8625702576|C,-1. 6473643908,-2.1017307819,0.2165774384|H,-3.3959902515,-0.3752690047,-1 .0180048172|H,-3.085420064,1.3803704369,-1.288204452|H,-2.559696916,-2 .2368214878,-0.3440357512|H,-1.2792375311,-3.02012709,0.6477255715||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=4.690e-009|RMSF=3.7 12e-006|Dipole=-0.971491,-0.1451481,0.023477|PG=C01 [X(C8H8O2S1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:40:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5483720864,0.4328755698,1.7285968204 C,0,0.2050264015,-0.7858382428,1.1598457186 C,0,-0.6961268411,1.546907547,0.0032835295 C,0,0.0894470427,1.633971597,1.1449093509 H,0,1.2715225508,0.4772508533,2.5455868739 H,0,0.4661027763,2.5895898713,1.4957726274 H,0,-0.9048938227,2.4266933883,-0.6081486608 H,0,0.6298685619,-1.7102198246,1.5558989991 S,0,1.4169538039,-0.3744395608,-0.7572444355 O,0,2.7738532529,-0.4589452408,-0.3148998731 O,0,0.6611292455,0.815198011,-1.1801024353 C,0,-1.5580386685,0.3516841772,-0.2071586494 C,0,-1.0403812529,-0.9160614561,0.3749934026 C,0,-2.7220219833,0.4557212376,-0.8625702576 C,0,-1.6473643908,-2.1017307819,0.2165774384 H,0,-3.3959902515,-0.3752690047,-1.0180048172 H,0,-3.085420064,1.3803704369,-1.288204452 H,0,-2.559696916,-2.2368214878,-0.3440357512 H,0,-1.2792375311,-3.02012709,0.6477255715 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.092 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.4778 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.9437 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.4885 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.4297 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.4715 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(14,17) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,18) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.8062 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.4022 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.3361 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.9027 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.2279 calculate D2E/DX2 analytically ! ! A6 A(8,2,13) 116.4877 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.2129 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 97.4184 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 119.6155 calculate D2E/DX2 analytically ! ! A10 A(7,3,11) 95.5051 calculate D2E/DX2 analytically ! ! A11 A(7,3,12) 117.2096 calculate D2E/DX2 analytically ! ! A12 A(11,3,12) 90.9158 calculate D2E/DX2 analytically ! ! A13 A(1,4,3) 118.0598 calculate D2E/DX2 analytically ! ! A14 A(1,4,6) 120.1633 calculate D2E/DX2 analytically ! ! A15 A(3,4,6) 121.1508 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 128.6228 calculate D2E/DX2 analytically ! ! A17 A(3,11,9) 119.2129 calculate D2E/DX2 analytically ! ! A18 A(3,12,13) 115.3001 calculate D2E/DX2 analytically ! ! A19 A(3,12,14) 120.6527 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0393 calculate D2E/DX2 analytically ! ! A21 A(2,13,12) 115.2067 calculate D2E/DX2 analytically ! ! A22 A(2,13,15) 121.4627 calculate D2E/DX2 analytically ! ! A23 A(12,13,15) 123.33 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 123.5168 calculate D2E/DX2 analytically ! ! A25 A(12,14,17) 123.4456 calculate D2E/DX2 analytically ! ! A26 A(16,14,17) 113.0374 calculate D2E/DX2 analytically ! ! A27 A(13,15,18) 123.6747 calculate D2E/DX2 analytically ! ! A28 A(13,15,19) 123.41 calculate D2E/DX2 analytically ! ! A29 A(18,15,19) 112.9115 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 174.5965 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -26.8831 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,8) 2.3915 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,13) 160.9118 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) -0.2356 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -171.2709 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 172.0529 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,6) 1.0176 calculate D2E/DX2 analytically ! ! D9 D(1,2,13,12) 23.6481 calculate D2E/DX2 analytically ! ! D10 D(1,2,13,15) -156.0687 calculate D2E/DX2 analytically ! ! D11 D(8,2,13,12) -177.124 calculate D2E/DX2 analytically ! ! D12 D(8,2,13,15) 3.1592 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -167.0489 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,6) 3.8936 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,1) -65.9785 calculate D2E/DX2 analytically ! ! D16 D(11,3,4,6) 104.964 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,1) 29.332 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,6) -159.7255 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 51.4664 calculate D2E/DX2 analytically ! ! D20 D(7,3,11,9) 173.9844 calculate D2E/DX2 analytically ! ! D21 D(12,3,11,9) -68.5662 calculate D2E/DX2 analytically ! ! D22 D(4,3,12,13) -30.6367 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,14) 148.3794 calculate D2E/DX2 analytically ! ! D24 D(7,3,12,13) 165.0996 calculate D2E/DX2 analytically ! ! D25 D(7,3,12,14) -15.8843 calculate D2E/DX2 analytically ! ! D26 D(11,3,12,13) 68.4323 calculate D2E/DX2 analytically ! ! D27 D(11,3,12,14) -112.5516 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,3) -106.3516 calculate D2E/DX2 analytically ! ! D29 D(3,12,13,2) 4.188 calculate D2E/DX2 analytically ! ! D30 D(3,12,13,15) -176.1011 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,2) -174.7905 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,15) 4.9203 calculate D2E/DX2 analytically ! ! D33 D(3,12,14,16) -178.2713 calculate D2E/DX2 analytically ! ! D34 D(3,12,14,17) 1.5495 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,16) 0.6552 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,17) -179.524 calculate D2E/DX2 analytically ! ! D37 D(2,13,15,18) 179.6621 calculate D2E/DX2 analytically ! ! D38 D(2,13,15,19) 0.424 calculate D2E/DX2 analytically ! ! D39 D(12,13,15,18) -0.0312 calculate D2E/DX2 analytically ! ! D40 D(12,13,15,19) -179.2693 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.548372 0.432876 1.728597 2 6 0 0.205026 -0.785838 1.159846 3 6 0 -0.696127 1.546908 0.003284 4 6 0 0.089447 1.633972 1.144909 5 1 0 1.271523 0.477251 2.545587 6 1 0 0.466103 2.589590 1.495773 7 1 0 -0.904894 2.426693 -0.608149 8 1 0 0.629869 -1.710220 1.555899 9 16 0 1.416954 -0.374440 -0.757244 10 8 0 2.773853 -0.458945 -0.314900 11 8 0 0.661129 0.815198 -1.180102 12 6 0 -1.558039 0.351684 -0.207159 13 6 0 -1.040381 -0.916061 0.374993 14 6 0 -2.722022 0.455721 -0.862570 15 6 0 -1.647364 -2.101731 0.216577 16 1 0 -3.395990 -0.375269 -1.018005 17 1 0 -3.085420 1.380370 -1.288204 18 1 0 -2.559697 -2.236821 -0.344036 19 1 0 -1.279238 -3.020127 0.647726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388030 0.000000 3 C 2.401364 2.755252 0.000000 4 C 1.412068 2.422615 1.388530 0.000000 5 H 1.091965 2.157101 3.388084 2.167303 0.000000 6 H 2.170804 3.402135 2.159974 1.085440 2.492546 7 H 3.398186 3.831199 1.091538 2.165718 4.299205 8 H 2.151586 1.091710 3.844185 3.412416 2.485202 9 S 2.754197 2.305049 2.955518 3.068253 3.413974 10 O 3.150236 2.980034 4.020628 3.703698 3.363903 11 O 2.935884 2.871708 1.943694 2.530393 3.790455 12 C 2.861941 2.504208 1.488535 2.487279 3.949657 13 C 2.485158 1.477833 2.514537 2.893432 3.463769 14 C 4.172547 3.768189 2.458585 3.650015 5.250181 15 C 3.678545 2.460219 3.776627 4.223007 4.538208 16 H 4.873901 4.228347 3.468004 4.567660 5.933941 17 H 4.816978 4.638151 2.721102 4.008009 5.873375 18 H 4.591643 3.465647 4.232036 4.921175 5.513107 19 H 4.053599 2.730815 4.648992 4.876589 4.726511 6 7 8 9 10 6 H 0.000000 7 H 2.516476 0.000000 8 H 4.303347 4.914534 0.000000 9 S 3.842613 3.641367 2.784680 0.000000 10 O 4.230581 4.684665 3.108415 1.429680 0.000000 11 O 3.216646 2.318723 3.723495 1.471502 2.614502 12 C 3.464873 2.212025 3.485220 3.111339 4.408403 13 C 3.976837 3.486966 2.194302 2.759314 3.902985 14 C 4.503256 2.692845 4.666419 4.222722 5.598321 15 C 5.302035 4.662409 2.670740 3.649919 4.746407 16 H 5.479528 3.771543 4.961312 4.820003 6.210340 17 H 4.671836 2.512362 5.607499 4.861342 6.217836 18 H 5.986201 4.955452 3.749719 4.410551 5.622139 19 H 5.935850 5.602250 2.487031 4.030267 4.890178 11 12 13 14 15 11 O 0.000000 12 C 2.467017 0.000000 13 C 2.882832 1.487968 0.000000 14 C 3.416981 1.339868 2.498253 0.000000 15 C 3.973453 2.491340 1.341393 2.976577 0.000000 16 H 4.231277 2.136352 2.789587 1.081174 2.750010 17 H 3.790480 2.135357 3.495999 1.080832 4.056772 18 H 4.515258 2.778924 2.137693 2.746819 1.079299 19 H 4.670728 3.489652 2.135071 4.055138 1.079286 16 17 18 19 16 H 0.000000 17 H 1.803256 0.000000 18 H 2.149186 3.775171 0.000000 19 H 3.774993 5.135611 1.799093 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 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 -0.571818 -0.375871 1.729776 2 6 0 -0.205180 0.821789 1.131599 3 6 0 0.679754 -1.554064 0.052880 4 6 0 -0.121394 -1.598763 1.186097 5 1 0 -1.305850 -0.387869 2.538134 6 1 0 -0.515084 -2.539177 1.558670 7 1 0 0.884660 -2.453371 -0.530829 8 1 0 -0.622789 1.762365 1.495947 9 16 0 -1.397893 0.372030 -0.788922 10 8 0 -2.759088 0.486414 -0.366961 11 8 0 -0.652519 -0.838682 -1.168276 12 6 0 1.559992 -0.376429 -0.179698 13 6 0 1.051746 0.913792 0.359805 14 6 0 2.730762 -0.513872 -0.816607 15 6 0 1.676309 2.086622 0.176152 16 1 0 3.417575 0.303672 -0.986448 17 1 0 3.087311 -1.454761 -1.211320 18 1 0 2.597420 2.194100 -0.376016 19 1 0 1.314878 3.021477 0.576490 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587658 0.9422629 0.8590358 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.7634142394 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\aps315\111111 Year 3 Labs TRANSITION STATES\Exercise 3\Diels_Alder(2)\Endo TS\Ex3(1)_Endo_TS_aps315.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=1902523. 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) = 0.644061810476E-02 A.U. after 2 cycles NFock= 1 Conv=0.46D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.25D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10937 -1.07009 -1.01844 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61213 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28010 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.996868 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.349662 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877132 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.353767 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.853438 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.827419 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854864 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.828588 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.810154 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.628674 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.624151 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008105 13 C 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 C 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 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900574 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.327574 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.400776 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.841807 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838104 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 S 0.000000 10 O 0.000000 11 O 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838672 Mulliken charges: 1 1 C 0.003132 2 C -0.349662 3 C 0.122868 4 C -0.353767 5 H 0.146562 6 H 0.172581 7 H 0.145136 8 H 0.171412 9 S 1.189846 10 O -0.628674 11 O -0.624151 12 C -0.008105 13 C 0.099426 14 C -0.327574 15 C -0.400776 16 H 0.160331 17 H 0.158193 18 H 0.161896 19 H 0.161328 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.149694 2 C -0.178251 3 C 0.268004 4 C -0.181186 9 S 1.189846 10 O -0.628674 11 O -0.624151 12 C -0.008105 13 C 0.099426 14 C -0.009050 15 C -0.077552 APT charges: 1 1 C 0.309520 2 C -0.612391 3 C 0.339087 4 C -0.744516 5 H 0.163262 6 H 0.217049 7 H 0.145211 8 H 0.185962 9 S 1.275751 10 O -0.762025 11 O -0.566499 12 C -0.023566 13 C 0.219175 14 C -0.397908 15 C -0.519299 16 H 0.166711 17 H 0.215829 18 H 0.170380 19 H 0.218240 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.472782 2 C -0.426430 3 C 0.484298 4 C -0.527467 9 S 1.275751 10 O -0.762025 11 O -0.566499 12 C -0.023566 13 C 0.219175 14 C -0.015367 15 C -0.130680 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4730 Y= 0.3387 Z= 0.0817 Tot= 2.4974 N-N= 3.477634142394D+02 E-N=-6.237544231984D+02 KE=-3.449011083432D+01 Exact polarizability: 120.731 -11.409 119.330 -18.431 3.486 76.852 Approx polarizability: 95.241 -15.575 98.098 -20.920 3.373 65.976 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 --- -453.5507 -1.0395 -0.6175 -0.1712 0.4424 0.5856 Low frequencies --- 1.7415 57.3863 91.8951 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2490953 41.3793877 34.4220078 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 -- -453.5507 57.3863 91.8951 Red. masses -- 9.1998 3.7855 7.4138 Frc consts -- 1.1150 0.0073 0.0369 IR Inten -- 35.5265 0.1061 6.8370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.01 0.03 -0.06 -0.01 0.06 -0.15 0.10 2 6 0.20 0.01 0.32 0.04 -0.04 0.03 -0.03 -0.11 0.11 3 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 0.03 -0.05 0.01 4 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 0.10 -0.11 0.06 5 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 0.10 -0.20 0.13 6 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 0.18 -0.14 0.07 7 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 0.07 -0.03 0.00 8 1 0.11 0.04 0.14 0.07 -0.05 0.09 -0.06 -0.15 0.15 9 16 -0.09 -0.04 -0.11 -0.02 0.05 0.04 0.11 -0.01 0.00 10 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 0.09 0.41 -0.20 11 8 -0.27 0.16 -0.27 0.00 0.09 -0.04 -0.06 -0.16 0.13 12 6 0.01 -0.03 0.04 0.04 -0.03 0.04 -0.04 0.01 -0.01 13 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 -0.10 -0.02 0.01 14 6 0.00 0.02 -0.02 0.16 -0.07 0.27 -0.06 0.09 -0.06 15 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 -0.25 0.04 -0.13 16 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 -0.11 0.13 -0.07 17 1 0.04 0.02 0.03 0.21 -0.08 0.34 -0.01 0.12 -0.08 18 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 -0.33 0.12 -0.24 19 1 0.01 -0.01 0.01 -0.18 0.04 -0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.8024 175.8531 222.9803 Red. masses -- 6.3131 10.7393 5.6719 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2269 6.3301 16.4854 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.09 0.20 -0.02 0.14 0.10 0.05 0.13 2 6 0.01 -0.01 0.14 0.11 -0.02 0.10 0.19 0.08 0.29 3 6 -0.06 -0.04 0.10 0.00 0.01 -0.04 -0.20 0.11 -0.16 4 6 -0.13 -0.02 0.05 0.14 -0.01 0.06 -0.12 0.06 -0.10 5 1 -0.08 0.00 0.08 0.33 -0.04 0.25 0.19 0.02 0.21 6 1 -0.19 -0.01 0.01 0.19 -0.02 0.09 -0.21 0.07 -0.20 7 1 -0.06 -0.05 0.13 -0.10 0.03 -0.11 -0.21 0.13 -0.20 8 1 0.07 -0.01 0.19 0.16 -0.02 0.15 0.23 0.07 0.35 9 16 0.14 0.10 0.02 -0.13 0.07 0.12 0.04 -0.11 -0.05 10 8 0.09 -0.22 -0.04 -0.34 -0.12 -0.55 0.06 -0.06 -0.05 11 8 0.23 0.17 -0.06 0.03 0.16 0.14 -0.06 -0.16 -0.08 12 6 -0.06 -0.04 0.05 0.04 -0.02 -0.03 -0.10 0.08 -0.03 13 6 -0.04 -0.03 0.05 0.06 -0.03 0.00 0.04 0.09 0.09 14 6 -0.19 -0.03 -0.18 0.05 -0.07 -0.01 -0.06 0.01 0.06 15 6 -0.15 -0.01 -0.17 0.10 -0.05 -0.01 0.05 0.07 0.00 16 1 -0.24 -0.02 -0.33 0.09 -0.10 0.01 0.06 -0.06 0.22 17 1 -0.26 -0.03 -0.25 0.00 -0.08 -0.02 -0.14 0.01 -0.01 18 1 -0.23 -0.01 -0.30 0.08 -0.08 -0.06 -0.06 0.05 -0.19 19 1 -0.16 0.01 -0.23 0.16 -0.04 0.02 0.18 0.07 0.11 7 8 9 A A A Frequencies -- 261.7506 307.3314 329.3006 Red. masses -- 4.4659 12.7401 2.6946 Frc consts -- 0.1803 0.7090 0.1722 IR Inten -- 0.1905 57.4743 7.5241 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 2 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 3 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 4 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 5 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 6 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 7 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 8 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 9 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 10 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 11 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 12 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 13 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 14 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 15 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 16 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 17 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 18 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 19 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 10 11 12 A A A Frequencies -- 340.1391 402.0476 429.1180 Red. masses -- 11.7565 2.5724 3.0361 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9756 0.1843 7.8595 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.01 0.08 0.08 0.10 -0.05 -0.01 -0.06 2 6 -0.13 0.06 -0.14 0.05 0.00 -0.05 0.07 0.01 0.09 3 6 0.00 -0.08 0.03 -0.03 -0.05 0.02 0.04 -0.05 0.03 4 6 -0.02 0.07 -0.01 -0.14 0.06 -0.03 -0.03 -0.03 -0.03 5 1 0.17 0.11 0.13 0.25 0.17 0.25 -0.12 -0.02 -0.12 6 1 -0.04 0.10 0.07 -0.36 0.11 -0.13 -0.05 -0.01 -0.02 7 1 0.02 -0.11 0.10 -0.10 -0.09 0.06 0.13 -0.10 0.13 8 1 -0.12 0.09 -0.16 0.14 0.05 -0.08 0.16 0.01 0.21 9 16 0.19 -0.09 0.37 -0.01 0.01 -0.02 0.00 0.00 -0.01 10 8 0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 0.01 11 8 -0.13 0.00 -0.42 0.00 0.00 0.03 0.10 0.03 0.15 12 6 -0.16 -0.01 -0.14 0.07 -0.12 -0.03 -0.12 0.03 -0.20 13 6 -0.15 0.03 -0.21 0.03 -0.12 -0.08 -0.11 0.04 -0.19 14 6 -0.02 0.05 0.10 0.10 0.09 -0.04 0.00 -0.02 0.05 15 6 0.03 -0.03 0.06 -0.12 -0.01 0.08 0.02 0.01 0.06 16 1 -0.12 0.13 0.08 -0.10 0.27 -0.02 -0.09 0.02 -0.13 17 1 0.19 0.04 0.33 0.32 0.19 -0.06 0.22 -0.11 0.46 18 1 0.09 -0.06 0.15 -0.08 0.24 0.20 -0.12 0.07 -0.17 19 1 0.13 -0.04 0.19 -0.35 -0.13 0.16 0.27 -0.08 0.50 13 14 15 A A A Frequencies -- 454.9088 492.4351 550.1976 Red. masses -- 2.7988 3.6322 3.5554 Frc consts -- 0.3412 0.5189 0.6341 IR Inten -- 7.3069 3.6356 2.4782 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 2 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 3 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 4 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 6 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 7 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 8 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 9 16 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 10 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 11 8 0.01 0.00 0.04 0.02 0.02 -0.03 0.04 0.02 0.10 12 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 13 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 14 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 6 0.08 0.08 -0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 16 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 17 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 18 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 19 1 0.07 0.15 -0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2419 604.6201 721.5824 Red. masses -- 1.1494 1.4049 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5005 4.0214 4.1222 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 2 6 -0.04 0.00 -0.06 0.02 -0.06 0.00 0.03 0.05 0.06 3 6 0.04 -0.02 0.03 0.01 0.03 0.06 -0.05 0.05 -0.01 4 6 -0.03 0.00 -0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 5 1 0.09 0.02 0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 6 1 -0.11 0.02 -0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 7 1 0.08 -0.03 0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 8 1 -0.12 0.00 -0.14 0.08 -0.06 0.08 0.23 0.03 0.33 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 8 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 12 6 -0.01 0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 13 6 0.02 0.00 0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 14 6 -0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 16 1 0.16 -0.08 0.30 0.32 -0.12 0.54 0.07 -0.03 0.03 17 1 -0.18 0.06 -0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 18 1 -0.31 0.08 -0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 19 1 0.30 -0.08 0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7265 824.2724 840.9447 Red. masses -- 1.3369 5.2221 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.7067 0.1224 1.2008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 2 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 3 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 6 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 7 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 8 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 9 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 10 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 11 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 12 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 13 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 16 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 17 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 18 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.5350 920.2009 945.9407 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6638 4.4346 7.6774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 2 6 0.02 -0.02 -0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 3 6 -0.01 0.04 0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 4 6 -0.09 -0.02 -0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 0.34 0.07 0.31 0.27 0.01 0.27 -0.03 0.10 0.02 6 1 0.62 -0.09 0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 7 1 -0.04 0.12 -0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 1 -0.05 0.01 -0.17 0.47 -0.01 0.55 0.16 -0.01 0.05 9 16 0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 10 8 0.14 -0.03 -0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 11 8 -0.11 0.18 0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 12 6 0.00 0.02 0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 13 6 0.02 -0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 14 6 -0.01 0.02 0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 6 0.00 -0.03 -0.01 0.01 0.02 0.01 -0.02 0.01 0.02 16 1 0.02 -0.02 -0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 17 1 -0.07 -0.02 0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 18 1 -0.02 0.04 -0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 19 1 -0.05 -0.06 0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0922 981.7992 988.0857 Red. masses -- 1.5578 1.6254 1.5650 Frc consts -- 0.8285 0.9231 0.9002 IR Inten -- 3.4852 13.3554 44.1798 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 2 6 0.09 -0.07 -0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 3 6 -0.01 0.02 -0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 4 6 -0.01 0.03 -0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.16 0.15 -0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 6 1 0.05 0.03 0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 7 1 0.14 -0.03 0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 8 1 0.19 -0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 9 16 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 10 8 0.02 0.00 -0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 11 8 -0.01 0.02 0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 12 6 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 13 6 -0.04 0.00 0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 -0.02 -0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 6 -0.12 0.04 0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 16 1 -0.14 0.10 0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 17 1 0.12 0.06 -0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 18 1 -0.07 -0.65 -0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 19 1 0.42 0.31 -0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0036 1039.1602 1137.3069 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1782 115.9035 13.2723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 2 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 3 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 0.03 0.01 0.03 0.01 0.00 0.01 -0.10 0.14 0.06 6 1 -0.01 0.00 -0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 7 1 0.03 0.00 0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 8 1 -0.06 0.00 -0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 13 6 -0.03 0.01 -0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 14 6 -0.02 0.01 -0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 6 0.08 -0.02 0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 16 1 0.10 -0.04 0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 17 1 0.09 -0.04 0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 18 1 -0.34 0.08 -0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 19 1 -0.33 0.11 -0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7159 1160.5609 1182.5721 Red. masses -- 1.4848 11.1875 1.0784 Frc consts -- 1.1503 8.8781 0.8885 IR Inten -- 40.8937 200.9554 2.6816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 2 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 3 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 4 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 5 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 6 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 7 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 8 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 9 16 -0.02 0.01 0.01 0.33 -0.14 -0.11 0.00 0.00 0.00 10 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 11 8 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 12 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 13 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 14 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 15 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 16 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 17 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 18 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 19 1 -0.16 -0.13 0.07 -0.05 -0.06 0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5132 1305.5597 1328.9128 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3017 15.3385 17.5515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 0.05 0.00 -0.02 0.01 0.03 2 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 -0.02 0.04 0.00 3 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 0.01 -0.02 -0.03 4 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 -0.04 0.01 5 1 0.01 -0.05 0.00 0.02 -0.43 0.02 -0.03 0.01 0.03 6 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 -0.03 -0.01 0.03 7 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 -0.10 -0.11 0.07 8 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 -0.12 -0.05 0.10 9 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.03 0.12 0.02 -0.01 0.06 0.01 0.04 0.07 -0.01 13 6 -0.08 0.04 0.05 -0.02 0.04 0.02 0.07 -0.01 -0.04 14 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.02 15 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 0.03 0.00 16 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 -0.33 0.35 0.25 17 1 0.14 0.05 -0.05 0.32 0.18 -0.13 -0.36 -0.22 0.14 18 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 -0.50 -0.10 19 1 -0.11 -0.09 0.05 -0.33 -0.20 0.17 -0.32 -0.18 0.17 37 38 39 A A A Frequencies -- 1344.2642 1371.2680 1435.2450 Red. masses -- 1.3859 2.4111 4.2106 Frc consts -- 1.4755 2.6712 5.1103 IR Inten -- 5.1484 31.9734 6.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.01 -0.03 0.02 0.04 -0.13 0.12 0.16 2 6 -0.06 0.00 0.04 -0.03 0.06 0.01 0.19 0.13 -0.17 3 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 0.16 0.13 -0.15 4 6 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 -0.23 0.01 5 1 -0.02 0.29 0.00 -0.03 0.03 0.03 -0.08 -0.44 0.14 6 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 -0.24 0.04 0.32 7 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 -0.19 -0.21 0.19 8 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 -0.26 -0.19 0.27 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.06 0.01 0.02 0.22 0.04 -0.03 -0.13 -0.01 13 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 -0.11 0.06 0.07 14 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 -0.01 0.01 0.01 15 6 0.02 0.06 0.00 -0.06 -0.05 0.03 -0.01 -0.03 0.00 16 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 0.05 -0.08 -0.05 17 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 18 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 -0.03 0.12 0.04 19 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 0.01 0.00 -0.01 40 41 42 A A A Frequencies -- 1499.9712 1604.8683 1763.8569 Red. masses -- 10.2202 8.7240 9.9427 Frc consts -- 13.5480 13.2387 18.2256 IR Inten -- 258.6849 48.8358 7.7329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 2 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 3 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 6 1 0.10 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 7 1 -0.12 0.01 0.23 -0.04 -0.18 -0.02 0.06 0.00 -0.04 8 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 9 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 14 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 15 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 16 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.07 -0.10 0.02 17 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.05 18 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.2127 2723.4182 2729.5742 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 7.0175 37.1345 41.5642 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 6 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 7 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 15 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 16 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 17 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 18 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 19 1 -0.08 0.10 0.07 -0.02 0.06 0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1547 2739.2840 2750.0898 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5916 34.8317 135.0844 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 2 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 3 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 6 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 7 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 8 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 16 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 17 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 19 1 -0.01 0.03 0.01 0.02 -0.08 -0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2474 2780.2980 2790.1350 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5216 217.4873 151.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.06 0.03 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.13 0.00 -0.15 -0.01 0.00 0.01 -0.03 0.00 0.03 6 1 0.34 0.82 -0.33 -0.04 -0.09 0.04 -0.02 -0.06 0.02 7 1 -0.03 0.12 0.08 0.01 -0.04 -0.02 0.01 -0.03 -0.02 8 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.02 0.00 -0.03 -0.05 0.01 16 1 0.06 0.08 -0.02 0.39 0.46 -0.10 0.17 0.20 -0.04 17 1 0.03 -0.09 -0.04 0.22 -0.58 -0.24 0.10 -0.25 -0.11 18 1 0.03 0.00 -0.02 -0.23 -0.03 0.14 0.53 0.06 -0.32 19 1 -0.01 0.02 0.01 0.10 -0.26 -0.11 -0.22 0.58 0.25 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1157.801421915.326702100.89174 X 0.99861 0.02361 -0.04719 Y -0.02259 0.99950 0.02198 Z 0.04769 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55877 0.94226 0.85904 1 imaginary frequencies ignored. Zero-point vibrational energy 344897.6 (Joules/Mol) 82.43251 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.57 132.22 209.78 253.01 320.82 (Kelvin) 376.60 442.18 473.79 489.38 578.46 617.40 654.51 708.50 791.61 862.17 869.91 1038.19 1127.61 1185.94 1209.93 1242.43 1323.96 1361.00 1366.97 1412.59 1421.63 1476.19 1495.12 1636.33 1649.87 1669.79 1701.46 1790.57 1878.41 1912.01 1934.09 1972.95 2064.99 2158.12 2309.04 2537.79 2544.06 3918.39 3927.24 3936.71 3941.21 3956.76 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103222D-43 -43.986228 -101.282033 Total V=0 0.273621D+17 16.437150 37.847936 Vib (Bot) 0.156053D-57 -57.806729 -133.104912 Vib (Bot) 1 0.359954D+01 0.556247 1.280806 Vib (Bot) 2 0.223664D+01 0.349597 0.804977 Vib (Bot) 3 0.139237D+01 0.143756 0.331010 Vib (Bot) 4 0.114377D+01 0.058338 0.134328 Vib (Bot) 5 0.885976D+00 -0.052578 -0.121065 Vib (Bot) 6 0.741408D+00 -0.129943 -0.299204 Vib (Bot) 7 0.616223D+00 -0.210262 -0.484146 Vib (Bot) 8 0.567647D+00 -0.245922 -0.566255 Vib (Bot) 9 0.545861D+00 -0.262918 -0.605390 Vib (Bot) 10 0.442656D+00 -0.353933 -0.814962 Vib (Bot) 11 0.406319D+00 -0.391133 -0.900618 Vib (Bot) 12 0.375465D+00 -0.425430 -0.979590 Vib (Bot) 13 0.335990D+00 -0.473674 -1.090674 Vib (Bot) 14 0.285175D+00 -0.544888 -1.254651 Vib (Bot) 15 0.249375D+00 -0.603146 -1.388796 Vib (Bot) 16 0.245790D+00 -0.609435 -1.403276 Vib (V=0) 0.413665D+03 2.616649 6.025057 Vib (V=0) 1 0.413410D+01 0.616381 1.419270 Vib (V=0) 2 0.279185D+01 0.445892 1.026705 Vib (V=0) 3 0.197943D+01 0.296539 0.682807 Vib (V=0) 4 0.174828D+01 0.242611 0.558633 Vib (V=0) 5 0.151733D+01 0.181079 0.416950 Vib (V=0) 6 0.139425D+01 0.144341 0.332358 Vib (V=0) 7 0.129356D+01 0.111785 0.257395 Vib (V=0) 8 0.125645D+01 0.099147 0.228294 Vib (V=0) 9 0.124025D+01 0.093508 0.215310 Vib (V=0) 10 0.116779D+01 0.067365 0.155114 Vib (V=0) 11 0.114428D+01 0.058532 0.134774 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031654 0.072886 Vib (V=0) 15 0.105874D+01 0.024788 0.057078 Vib (V=0) 16 0.105715D+01 0.024135 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772657D+06 5.887987 13.557590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001620 -0.000003954 0.000000058 2 6 -0.000003479 0.000004332 -0.000002504 3 6 -0.000005809 0.000000581 0.000005929 4 6 -0.000000499 0.000003830 -0.000006310 5 1 -0.000001014 -0.000000172 0.000001357 6 1 0.000000367 0.000000507 -0.000000507 7 1 0.000000135 -0.000000405 -0.000000547 8 1 0.000001554 -0.000000655 -0.000000391 9 16 0.000006766 -0.000003305 -0.000011445 10 8 -0.000001151 0.000001672 0.000003526 11 8 -0.000005483 -0.000004818 0.000011833 12 6 0.000012239 0.000000571 -0.000002083 13 6 -0.000002274 0.000002280 -0.000000542 14 6 -0.000002438 0.000003566 -0.000000054 15 6 0.000000786 -0.000003056 0.000002462 16 1 -0.000000882 -0.000000147 0.000000061 17 1 -0.000000084 -0.000000070 -0.000000274 18 1 -0.000000269 -0.000000651 -0.000000700 19 1 -0.000000084 -0.000000104 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012239 RMS 0.000003713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021323 RMS 0.000002985 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06074 0.07774 0.07987 0.08517 0.08589 Eigenvalues --- 0.09250 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27651 0.27936 0.28115 Eigenvalues --- 0.28715 0.36839 0.37730 0.39065 0.45015 Eigenvalues --- 0.49934 0.53986 0.61819 0.75673 0.76881 Eigenvalues --- 0.83761 Eigenvectors required to have negative eigenvalues: R8 R12 D2 D9 D4 1 0.77734 -0.21986 0.18899 -0.18259 0.16064 R2 R1 D17 R6 D22 1 0.15878 -0.15194 -0.14972 -0.14620 0.14244 Angle between quadratic step and forces= 60.32 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00007688 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R2 2.66842 0.00000 0.00000 0.00001 0.00001 2.66843 R3 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R4 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R5 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R6 2.62394 -0.00001 0.00000 -0.00001 -0.00001 2.62393 R7 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R8 3.67305 0.00000 0.00000 0.00000 0.00000 3.67305 R9 2.81292 -0.00001 0.00000 -0.00001 -0.00001 2.81291 R10 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R11 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R12 2.78074 0.00000 0.00000 0.00000 0.00000 2.78073 R13 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R14 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R17 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R18 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A2 2.10141 0.00000 0.00000 0.00000 0.00000 2.10142 A3 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A4 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A5 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A6 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A7 2.11556 0.00000 0.00000 0.00000 0.00000 2.11557 A8 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70025 A9 2.08768 0.00000 0.00000 0.00002 0.00002 2.08770 A10 1.66688 0.00000 0.00000 0.00003 0.00003 1.66690 A11 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A12 1.58678 0.00000 0.00000 -0.00006 -0.00006 1.58672 A13 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A14 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A15 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A16 2.24489 0.00000 0.00000 -0.00003 -0.00003 2.24486 A17 2.08066 0.00002 0.00000 0.00011 0.00011 2.08077 A18 2.01237 0.00000 0.00000 0.00001 0.00001 2.01237 A19 2.10579 0.00000 0.00000 -0.00002 -0.00002 2.10577 A20 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A21 2.01074 0.00000 0.00000 -0.00001 -0.00001 2.01072 A22 2.11992 0.00000 0.00000 -0.00001 -0.00001 2.11991 A23 2.15251 0.00001 0.00000 0.00003 0.00003 2.15254 A24 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 3.04728 0.00000 0.00000 -0.00002 -0.00002 3.04726 D2 -0.46920 0.00000 0.00000 -0.00004 -0.00004 -0.46924 D3 0.04174 0.00000 0.00000 -0.00004 -0.00004 0.04170 D4 2.80844 0.00000 0.00000 -0.00005 -0.00005 2.80839 D5 -0.00411 0.00000 0.00000 0.00005 0.00005 -0.00406 D6 -2.98924 0.00000 0.00000 0.00004 0.00004 -2.98920 D7 3.00289 0.00000 0.00000 0.00007 0.00007 3.00296 D8 0.01776 0.00000 0.00000 0.00006 0.00006 0.01782 D9 0.41274 0.00000 0.00000 0.00001 0.00001 0.41275 D10 -2.72391 0.00000 0.00000 0.00003 0.00003 -2.72388 D11 -3.09140 0.00000 0.00000 0.00000 0.00000 -3.09140 D12 0.05514 0.00000 0.00000 0.00001 0.00001 0.05515 D13 -2.91555 0.00000 0.00000 0.00002 0.00002 -2.91553 D14 0.06796 0.00000 0.00000 0.00003 0.00003 0.06798 D15 -1.15154 0.00000 0.00000 0.00003 0.00003 -1.15151 D16 1.83197 0.00000 0.00000 0.00004 0.00004 1.83201 D17 0.51194 0.00000 0.00000 -0.00005 -0.00005 0.51189 D18 -2.78774 0.00000 0.00000 -0.00004 -0.00004 -2.78777 D19 0.89826 0.00000 0.00000 -0.00012 -0.00012 0.89814 D20 3.03660 0.00000 0.00000 -0.00012 -0.00012 3.03648 D21 -1.19671 0.00000 0.00000 -0.00013 -0.00013 -1.19683 D22 -0.53471 0.00000 0.00000 0.00002 0.00002 -0.53469 D23 2.58971 0.00000 0.00000 -0.00004 -0.00004 2.58967 D24 2.88153 0.00000 0.00000 -0.00005 -0.00005 2.88149 D25 -0.27723 0.00000 0.00000 -0.00011 -0.00011 -0.27734 D26 1.19437 0.00000 0.00000 -0.00004 -0.00004 1.19433 D27 -1.96440 0.00000 0.00000 -0.00011 -0.00011 -1.96450 D28 -1.85619 0.00001 0.00000 0.00031 0.00031 -1.85587 D29 0.07309 0.00000 0.00000 -0.00001 -0.00001 0.07309 D30 -3.07354 0.00000 0.00000 -0.00002 -0.00002 -3.07357 D31 -3.05067 0.00000 0.00000 0.00006 0.00006 -3.05061 D32 0.08588 0.00000 0.00000 0.00004 0.00004 0.08592 D33 -3.11142 0.00000 0.00000 0.00004 0.00004 -3.11138 D34 0.02704 0.00000 0.00000 0.00005 0.00005 0.02709 D35 0.01144 0.00000 0.00000 -0.00003 -0.00003 0.01140 D36 -3.13328 0.00000 0.00000 -0.00002 -0.00002 -3.13331 D37 3.13569 0.00000 0.00000 0.00001 0.00001 3.13571 D38 0.00740 0.00000 0.00000 0.00000 0.00000 0.00740 D39 -0.00054 0.00000 0.00000 0.00003 0.00003 -0.00051 D40 -3.12884 0.00000 0.00000 0.00002 0.00002 -3.12882 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000349 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.350898D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.388 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,5) 1.092 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4778 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3885 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(3,11) 1.9437 -DE/DX = 0.0 ! ! R9 R(3,12) 1.4885 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0854 -DE/DX = 0.0 ! ! R11 R(9,10) 1.4297 -DE/DX = 0.0 ! ! R12 R(9,11) 1.4715 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0812 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0808 -DE/DX = 0.0 ! ! R18 R(15,18) 1.0793 -DE/DX = 0.0 ! ! R19 R(15,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.8062 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.4022 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.3361 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.9027 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.2279 -DE/DX = 0.0 ! ! A6 A(8,2,13) 116.4877 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.2129 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.4184 -DE/DX = 0.0 ! ! A9 A(4,3,12) 119.6155 -DE/DX = 0.0 ! ! A10 A(7,3,11) 95.5051 -DE/DX = 0.0 ! ! A11 A(7,3,12) 117.2096 -DE/DX = 0.0 ! ! A12 A(11,3,12) 90.9158 -DE/DX = 0.0 ! ! A13 A(1,4,3) 118.0598 -DE/DX = 0.0 ! ! A14 A(1,4,6) 120.1633 -DE/DX = 0.0 ! ! A15 A(3,4,6) 121.1508 -DE/DX = 0.0 ! ! A16 A(10,9,11) 128.6228 -DE/DX = 0.0 ! ! A17 A(3,11,9) 119.2129 -DE/DX = 0.0 ! ! A18 A(3,12,13) 115.3001 -DE/DX = 0.0 ! ! A19 A(3,12,14) 120.6527 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0393 -DE/DX = 0.0 ! ! A21 A(2,13,12) 115.2067 -DE/DX = 0.0 ! ! A22 A(2,13,15) 121.4627 -DE/DX = 0.0 ! ! A23 A(12,13,15) 123.33 -DE/DX = 0.0 ! ! A24 A(12,14,16) 123.5168 -DE/DX = 0.0 ! ! A25 A(12,14,17) 123.4456 -DE/DX = 0.0 ! ! A26 A(16,14,17) 113.0374 -DE/DX = 0.0 ! ! A27 A(13,15,18) 123.6747 -DE/DX = 0.0 ! ! A28 A(13,15,19) 123.41 -DE/DX = 0.0 ! ! A29 A(18,15,19) 112.9115 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 174.5965 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -26.8831 -DE/DX = 0.0 ! ! D3 D(5,1,2,8) 2.3915 -DE/DX = 0.0 ! ! D4 D(5,1,2,13) 160.9118 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) -0.2356 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -171.2709 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) 172.0529 -DE/DX = 0.0 ! ! D8 D(5,1,4,6) 1.0176 -DE/DX = 0.0 ! ! D9 D(1,2,13,12) 23.6481 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) -156.0687 -DE/DX = 0.0 ! ! D11 D(8,2,13,12) -177.124 -DE/DX = 0.0 ! ! D12 D(8,2,13,15) 3.1592 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -167.0489 -DE/DX = 0.0 ! ! D14 D(7,3,4,6) 3.8936 -DE/DX = 0.0 ! ! D15 D(11,3,4,1) -65.9785 -DE/DX = 0.0 ! ! D16 D(11,3,4,6) 104.964 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) 29.332 -DE/DX = 0.0 ! ! D18 D(12,3,4,6) -159.7255 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) 51.4664 -DE/DX = 0.0 ! ! D20 D(7,3,11,9) 173.9844 -DE/DX = 0.0 ! ! D21 D(12,3,11,9) -68.5662 -DE/DX = 0.0 ! ! D22 D(4,3,12,13) -30.6367 -DE/DX = 0.0 ! ! D23 D(4,3,12,14) 148.3794 -DE/DX = 0.0 ! ! D24 D(7,3,12,13) 165.0996 -DE/DX = 0.0 ! ! D25 D(7,3,12,14) -15.8843 -DE/DX = 0.0 ! ! D26 D(11,3,12,13) 68.4323 -DE/DX = 0.0 ! ! D27 D(11,3,12,14) -112.5516 -DE/DX = 0.0 ! ! D28 D(10,9,11,3) -106.3516 -DE/DX = 0.0 ! ! D29 D(3,12,13,2) 4.188 -DE/DX = 0.0 ! ! D30 D(3,12,13,15) -176.1011 -DE/DX = 0.0 ! ! D31 D(14,12,13,2) -174.7905 -DE/DX = 0.0 ! ! D32 D(14,12,13,15) 4.9203 -DE/DX = 0.0 ! ! D33 D(3,12,14,16) -178.2713 -DE/DX = 0.0 ! ! D34 D(3,12,14,17) 1.5495 -DE/DX = 0.0 ! ! D35 D(13,12,14,16) 0.6552 -DE/DX = 0.0 ! ! D36 D(13,12,14,17) -179.524 -DE/DX = 0.0 ! ! D37 D(2,13,15,18) 179.6621 -DE/DX = 0.0 ! ! D38 D(2,13,15,19) 0.424 -DE/DX = 0.0 ! ! D39 D(12,13,15,18) -0.0312 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 02 16:40:22 2018.