Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9948. 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 01-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\D iels Alder\EXO product minimum 2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99478 -1.05036 -0.10732 C -1.66868 -1.46926 -0.10718 C -0.60587 -0.5364 -0.10721 C -0.91099 0.83107 -0.10741 C -2.2574 1.24741 -0.10755 C -3.29369 0.31923 -0.10751 H 0.91332 -1.75978 -0.98305 H -3.80028 -1.78289 -0.10729 H -1.44227 -2.53489 -0.10704 C 0.76593 -1.09685 -0.1071 C 0.12121 1.91748 -0.10749 H -2.48978 2.31206 -0.10771 H -4.32952 0.65179 -0.10763 H 0.03439 2.55646 0.79551 O 1.35784 1.69106 -0.10717 S 2.34409 -0.14025 -0.10673 O 3.39879 -1.11274 -0.1084 H 0.03459 2.55614 -1.01072 H 0.94926 -1.9224 0.98342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 estimate D2E/DX2 ! ! R2 R(1,6) 1.4018 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4141 estimate D2E/DX2 ! ! R5 R(2,9) 1.0894 estimate D2E/DX2 ! ! R6 R(3,4) 1.4011 estimate D2E/DX2 ! ! R7 R(3,10) 1.4819 estimate D2E/DX2 ! ! R8 R(4,5) 1.4093 estimate D2E/DX2 ! ! R9 R(4,11) 1.4986 estimate D2E/DX2 ! ! R10 R(5,6) 1.3912 estimate D2E/DX2 ! ! R11 R(5,12) 1.0897 estimate D2E/DX2 ! ! R12 R(6,13) 1.0879 estimate D2E/DX2 ! ! R13 R(7,10) 1.1084 estimate D2E/DX2 ! ! R14 R(10,16) 1.8454 estimate D2E/DX2 ! ! R15 R(10,19) 1.38 estimate D2E/DX2 ! ! R16 R(11,14) 1.1096 estimate D2E/DX2 ! ! R17 R(11,15) 1.2572 estimate D2E/DX2 ! ! R18 R(11,18) 1.1096 estimate D2E/DX2 ! ! R19 R(15,16) 2.08 estimate D2E/DX2 ! ! R20 R(16,17) 1.4346 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8424 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.1858 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9718 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.1952 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.526 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.2788 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.6959 estimate D2E/DX2 ! ! A8 A(2,3,10) 116.5033 estimate D2E/DX2 ! ! A9 A(4,3,10) 124.8008 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.761 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.8874 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.3516 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.9672 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.4954 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5374 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.5383 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1114 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.3503 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.4416 estimate D2E/DX2 ! ! A20 A(3,10,16) 126.5555 estimate D2E/DX2 ! ! A21 A(3,10,19) 110.4441 estimate D2E/DX2 ! ! A22 A(7,10,16) 101.331 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.4212 estimate D2E/DX2 ! ! A24 A(16,10,19) 101.3222 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.3172 estimate D2E/DX2 ! ! A26 A(4,11,15) 123.1586 estimate D2E/DX2 ! ! A27 A(4,11,18) 111.3178 estimate D2E/DX2 ! ! A28 A(14,11,15) 100.3978 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9588 estimate D2E/DX2 ! ! A30 A(15,11,18) 100.4081 estimate D2E/DX2 ! ! A31 A(11,15,16) 128.6804 estimate D2E/DX2 ! ! A32 A(10,16,15) 92.9172 estimate D2E/DX2 ! ! A33 A(10,16,17) 106.1001 estimate D2E/DX2 ! ! A34 A(15,16,17) 160.9824 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0003 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9995 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9999 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0003 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0002 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9998 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.9996 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0001 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0007 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -179.9977 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9991 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 0.0021 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0005 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.9987 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 179.9972 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -0.002 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 57.5085 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -179.9853 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -57.4899 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -122.4883 estimate D2E/DX2 ! ! D21 D(4,3,10,16) 0.0179 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 122.5132 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9999 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9993 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -0.0007 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -119.1144 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -0.0117 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 119.1064 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 60.8863 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 179.989 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -60.8929 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0003 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9996 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0001 estimate D2E/DX2 ! ! D37 D(3,10,16,15) -0.0159 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -179.9308 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 126.2834 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -53.6316 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -126.3094 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 53.7757 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 0.0092 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 124.1604 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -124.1522 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 0.0033 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 179.7524 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994779 -1.050362 -0.107323 2 6 0 -1.668685 -1.469257 -0.107180 3 6 0 -0.605867 -0.536398 -0.107212 4 6 0 -0.910988 0.831072 -0.107406 5 6 0 -2.257401 1.247412 -0.107554 6 6 0 -3.293694 0.319227 -0.107510 7 1 0 0.913317 -1.759782 -0.983046 8 1 0 -3.800278 -1.782889 -0.107294 9 1 0 -1.442268 -2.534888 -0.107044 10 6 0 0.765929 -1.096848 -0.107103 11 6 0 0.121214 1.917481 -0.107487 12 1 0 -2.489780 2.312064 -0.107706 13 1 0 -4.329525 0.651788 -0.107625 14 1 0 0.034385 2.556457 0.795512 15 8 0 1.357840 1.691059 -0.107171 16 16 0 2.344093 -0.140253 -0.106734 17 8 0 3.398786 -1.112743 -0.108397 18 1 0 0.034590 2.556139 -1.010723 19 1 0 0.949264 -1.922402 0.983424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390683 0.000000 3 C 2.443575 1.414146 0.000000 4 C 2.807486 2.421904 1.401097 0.000000 5 C 2.413191 2.779726 2.430955 1.409314 0.000000 6 C 1.401829 2.416470 2.820728 2.437062 1.391198 7 H 4.067356 2.741948 2.138147 3.287455 4.456810 8 H 1.088772 2.154543 3.428994 3.896253 3.400470 9 H 2.148047 1.089419 2.166455 3.407630 3.869139 10 C 3.760995 2.462932 1.481867 2.555176 3.825713 11 C 4.303197 3.830631 2.559330 1.498574 2.471194 12 H 3.400137 3.869443 3.415094 2.164699 1.089717 13 H 2.163068 3.402779 3.908633 3.423235 2.156030 14 H 4.795841 4.463370 3.284903 2.164704 2.789518 15 O 5.143994 4.375780 2.969463 2.426346 3.642360 16 S 5.415889 4.227131 2.976440 3.396914 4.806179 17 O 6.393869 5.079996 4.045914 4.727850 6.128848 18 H 4.795838 4.463334 3.284860 2.164707 2.789570 19 H 4.183976 2.872005 2.351366 3.497436 4.639035 6 7 8 9 10 6 C 0.000000 7 H 4.773655 0.000000 8 H 2.162295 4.794315 0.000000 9 H 3.402022 2.630009 2.475018 0.000000 10 C 4.299512 1.108369 4.617456 2.635165 0.000000 11 C 3.770413 3.862162 5.391738 4.718905 3.082505 12 H 2.148878 5.378403 4.299540 4.958853 4.713844 13 H 1.087907 5.836902 2.491537 4.300135 5.387149 14 H 4.110566 4.750338 5.860855 5.377444 3.833602 15 O 4.849607 3.587905 6.218882 5.069441 2.850050 16 S 5.656480 2.331934 6.360153 4.480045 1.845447 17 O 6.843963 2.713158 7.230188 5.045622 2.632905 18 H 4.110601 4.404555 5.860850 5.377388 3.833497 19 H 4.921151 1.973510 4.875169 2.698830 1.380000 11 12 13 14 15 11 C 0.000000 12 H 2.640641 0.000000 13 H 4.627208 2.478140 0.000000 14 H 1.109611 2.692014 4.846352 0.000000 15 O 1.257183 3.897412 5.781539 1.820791 0.000000 16 S 3.029102 5.420349 6.720454 3.663474 2.080000 17 O 4.463713 6.812085 7.927191 5.059572 3.467963 18 H 1.109605 2.692110 4.846405 1.806235 1.820922 19 H 4.076819 5.563118 5.973479 4.575203 3.796503 16 17 18 19 16 S 0.000000 17 O 1.434614 0.000000 18 H 3.663540 5.058923 0.000000 19 H 2.511981 2.801389 4.987041 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 -2.939594 -1.240519 -0.005873 2 6 0 -1.593906 -1.591399 -0.008101 3 6 0 -0.579924 -0.605683 -0.004557 4 6 0 -0.954221 0.744480 0.001282 5 6 0 -2.320072 1.091775 0.003504 6 6 0 -3.307801 0.112077 -0.000019 7 1 0 0.998968 -1.746421 -0.886310 8 1 0 -3.706782 -2.013072 -0.008664 9 1 0 -1.313568 -2.644121 -0.012662 10 6 0 0.818608 -1.095609 -0.007451 11 6 0 0.021373 1.881989 0.005454 12 1 0 -2.606314 2.143217 0.008047 13 1 0 -4.359209 0.391504 0.001741 14 1 0 -0.097271 2.511840 0.911240 15 8 0 1.267916 1.718778 0.004267 16 16 0 2.346061 -0.059969 -0.003622 17 8 0 3.448863 -0.977523 -0.009932 18 1 0 -0.098213 2.519282 -0.894980 19 1 0 1.044408 -1.915436 1.079424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1692444 0.6383021 0.4966863 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.555027789859 -2.344240404297 -0.011097570071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.012046003559 -3.007308571665 -0.015309458868 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.095898102059 -1.144574964891 -0.008611908390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.803216127802 1.406863974183 0.002423438742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -4.384299893789 2.063156658994 0.006621342184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -6.250837078422 0.211794260672 -0.000036687565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.887776590323 -3.300257482640 -1.674883573555 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.004803114927 -3.804155215825 -0.016372840606 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.482283420777 -4.996664969877 -0.023928564316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.546945238686 -2.070400112545 -0.014079662550 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.040388395346 3.556443377220 0.010305765866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.925220329086 4.050092341557 0.015207010175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -8.237711487176 0.739834721613 0.003290741800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.183814996792 4.746688830094 1.721993547146 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.396013406417 3.248019680561 0.008062942648 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 4.433412589338 -0.113324893856 -0.006844283038 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 6.517405879739 -1.847250697210 -0.018767866722 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -0.185595205194 4.760752425792 -1.691266572263 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.973644413724 -3.619649521848 2.039816616732 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 333.7780994310 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=1902639. 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) = 0.506881766773E-01 A.U. after 23 cycles NFock= 22 Conv=0.87D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.17210 -1.10581 -1.08482 -0.99088 -0.96160 Alpha occ. eigenvalues -- -0.90233 -0.82790 -0.78590 -0.77883 -0.68894 Alpha occ. eigenvalues -- -0.63719 -0.59021 -0.58816 -0.57238 -0.55548 Alpha occ. eigenvalues -- -0.55072 -0.53573 -0.51851 -0.51326 -0.50161 Alpha occ. eigenvalues -- -0.47456 -0.46321 -0.45715 -0.44178 -0.37003 Alpha occ. eigenvalues -- -0.35922 -0.34864 -0.32346 -0.31127 Alpha virt. eigenvalues -- -0.07576 0.00853 0.00949 0.01358 0.03040 Alpha virt. eigenvalues -- 0.09108 0.10700 0.13407 0.15149 0.17010 Alpha virt. eigenvalues -- 0.17765 0.17824 0.18408 0.18779 0.19350 Alpha virt. eigenvalues -- 0.19471 0.20072 0.20312 0.20903 0.21187 Alpha virt. eigenvalues -- 0.21519 0.21601 0.22547 0.22554 0.22694 Alpha virt. eigenvalues -- 0.22861 0.23204 0.24987 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17210 -1.10581 -1.08482 -0.99088 -0.96160 1 1 C 1S -0.00264 0.20640 -0.31089 -0.13545 -0.42220 2 1PX -0.00008 0.06517 -0.07723 0.08356 -0.04684 3 1PY -0.00081 0.05869 -0.07548 -0.10732 0.02740 4 1PZ -0.00005 0.00020 -0.00032 -0.00078 0.00002 5 2 C 1S 0.00335 0.23263 -0.30268 0.21382 -0.31323 6 1PX 0.00663 -0.00160 0.03899 0.17007 0.14467 7 1PY -0.00048 0.09268 -0.09435 0.01988 0.02818 8 1PZ -0.00025 0.00023 -0.00044 -0.00119 -0.00023 9 3 C 1S 0.01880 0.31276 -0.22996 0.41485 0.10178 10 1PX 0.02219 -0.05350 0.11532 0.11058 0.05967 11 1PY -0.00760 0.05885 0.02834 -0.10776 0.18585 12 1PZ -0.00094 -0.00054 0.00031 -0.00480 0.00031 13 4 C 1S -0.00685 0.37339 -0.12836 -0.01308 0.43036 14 1PX 0.00020 0.01543 0.14334 0.13645 -0.04071 15 1PY -0.00881 -0.01781 0.12267 -0.15425 0.07084 16 1PZ -0.00022 -0.00021 0.00048 -0.00178 0.00026 17 5 C 1S -0.00540 0.25505 -0.24474 -0.30654 0.29965 18 1PX -0.00214 0.06244 0.01581 0.06342 0.15881 19 1PY -0.00006 -0.07306 0.11212 0.03911 0.05222 20 1PZ -0.00003 -0.00035 0.00045 -0.00014 0.00013 21 6 C 1S -0.00283 0.20766 -0.29917 -0.33355 -0.12873 22 1PX -0.00119 0.08836 -0.09844 -0.04565 0.04422 23 1PY -0.00002 -0.01529 0.03752 -0.03270 0.19031 24 1PZ -0.00001 -0.00010 0.00018 -0.00022 0.00074 25 7 H 1S 0.06556 0.05268 -0.01913 0.20317 0.01554 26 8 H 1S -0.00076 0.05668 -0.09413 -0.05280 -0.18620 27 9 H 1S 0.00377 0.06883 -0.09340 0.11362 -0.13837 28 10 C 1S 0.13131 0.13636 -0.03793 0.45470 0.06280 29 1PX 0.08215 -0.05656 0.05897 -0.09894 -0.01254 30 1PY 0.02070 0.03836 0.01054 0.02707 0.04045 31 1PZ -0.00528 -0.00495 0.00195 -0.02354 -0.00202 32 11 C 1S -0.03537 0.41792 0.32252 -0.09449 0.12375 33 1PX -0.02079 0.12386 0.22552 0.00622 -0.25993 34 1PY -0.00086 -0.06666 0.00467 -0.04094 -0.06906 35 1PZ -0.00006 -0.00034 -0.00002 -0.00057 -0.00019 36 12 H 1S -0.00238 0.08218 -0.06267 -0.13006 0.14194 37 13 H 1S -0.00081 0.05682 -0.08986 -0.13536 -0.05556 38 14 H 1S -0.01344 0.15569 0.12134 -0.05240 0.05491 39 15 O 1S -0.05735 0.40423 0.46669 -0.03424 -0.32346 40 1PX 0.02510 -0.24123 -0.23462 0.04882 0.03513 41 1PY -0.00929 0.00615 0.02659 -0.05281 -0.02596 42 1PZ -0.00013 0.00008 0.00026 -0.00069 -0.00018 43 16 S 1S 0.51082 0.06841 0.04971 0.12846 0.00488 44 1PX 0.20197 -0.05253 -0.00849 -0.17404 -0.02618 45 1PY -0.26829 -0.00479 0.00423 -0.02481 -0.02180 46 1PZ -0.00222 -0.00082 0.00033 -0.00397 -0.00046 47 1D 0 -0.05873 -0.00398 -0.00388 -0.00078 0.00127 48 1D+1 -0.00044 0.00011 -0.00010 0.00073 0.00009 49 1D-1 0.00061 0.00016 -0.00004 0.00067 0.00003 50 1D+2 0.01822 0.00498 0.00301 0.00196 0.00187 51 1D-2 -0.08106 0.00061 -0.00524 0.03025 0.00851 52 17 O 1S 0.69212 0.00299 0.03583 -0.18964 -0.03856 53 1PX -0.25538 -0.01358 -0.01465 -0.01338 -0.00066 54 1PY 0.18337 0.00263 0.01112 -0.02841 -0.00797 55 1PZ 0.00119 -0.00024 0.00017 -0.00162 -0.00020 56 18 H 1S -0.01339 0.15568 0.12127 -0.05207 0.05493 57 19 H 1S 0.04595 0.03428 -0.01298 0.13364 0.00823 6 7 8 9 10 O O O O O Eigenvalues -- -0.90233 -0.82790 -0.78590 -0.77883 -0.68894 1 1 C 1S -0.00806 -0.33620 0.05615 -0.12906 0.20585 2 1PX -0.15555 0.05292 0.10656 0.22671 -0.06648 3 1PY 0.14855 0.10236 -0.08588 -0.17518 -0.16266 4 1PZ 0.00031 0.00052 0.00035 -0.00115 -0.00294 5 2 C 1S -0.28856 -0.00457 0.03281 0.33779 -0.14128 6 1PX -0.00535 0.23390 -0.14733 0.01540 -0.21158 7 1PY -0.01637 0.09717 0.04215 -0.17558 -0.07686 8 1PZ -0.00174 0.00099 0.00283 -0.00157 -0.00676 9 3 C 1S -0.13094 0.23138 -0.06500 -0.22081 -0.12922 10 1PX 0.18915 -0.07633 -0.18193 -0.07623 0.15939 11 1PY -0.00893 -0.05197 0.21110 -0.28652 0.09916 12 1PZ -0.00515 0.00209 0.00850 -0.00440 -0.01634 13 4 C 1S -0.16210 -0.07938 0.20619 -0.17442 0.14011 14 1PX -0.05129 -0.13091 -0.09191 -0.22624 -0.14522 15 1PY 0.01338 -0.23648 -0.09088 0.23419 0.06509 16 1PZ -0.00127 -0.00027 0.00213 0.00005 -0.00648 17 5 C 1S 0.18038 0.17857 0.02327 0.34170 0.15128 18 1PX -0.18752 -0.11913 0.19109 -0.02736 0.20688 19 1PY -0.04662 -0.07149 -0.02710 0.16411 0.08345 20 1PZ -0.00040 -0.00004 0.00050 0.00043 -0.00224 21 6 C 1S 0.35976 0.07075 -0.22310 -0.16656 -0.19529 22 1PX -0.01998 0.06099 0.10839 0.11810 0.10279 23 1PY 0.07041 0.21642 -0.05041 0.24177 -0.09694 24 1PZ 0.00022 0.00093 0.00002 0.00081 -0.00176 25 7 H 1S 0.17661 -0.06102 -0.17052 0.07969 0.20070 26 8 H 1S -0.00051 -0.21474 0.01619 -0.07892 0.19779 27 9 H 1S -0.12077 -0.02346 -0.03422 0.25746 -0.05090 28 10 C 1S 0.36196 -0.10102 -0.25810 0.04449 0.25884 29 1PX 0.14705 -0.16804 0.18139 0.10927 0.02913 30 1PY 0.03031 -0.01372 0.14729 -0.11665 -0.11736 31 1PZ -0.02479 0.01023 0.03375 -0.01493 -0.06047 32 11 C 1S -0.13440 -0.31914 -0.20050 0.03371 -0.18415 33 1PX 0.08378 0.24325 0.03318 -0.00620 0.03009 34 1PY -0.00574 -0.02315 -0.14878 0.12895 -0.12492 35 1PZ -0.00061 0.00006 0.00062 0.00001 -0.00576 36 12 H 1S 0.08380 0.05634 -0.03669 0.25218 0.08526 37 13 H 1S 0.18366 0.02905 -0.17025 -0.10547 -0.16859 38 14 H 1S -0.06411 -0.16439 -0.13449 0.05886 -0.13188 39 15 O 1S 0.14213 0.38063 0.24620 0.02371 0.21639 40 1PX 0.06493 0.08000 0.16867 0.00645 0.10076 41 1PY -0.07602 0.00239 -0.17577 0.05536 -0.04202 42 1PZ -0.00093 0.00030 0.00055 -0.00032 -0.00527 43 16 S 1S 0.32223 -0.17766 0.41782 0.08912 -0.29439 44 1PX -0.23627 0.10281 -0.06442 -0.02177 -0.10299 45 1PY -0.02997 0.07885 0.10081 -0.03318 -0.02029 46 1PZ -0.00432 0.00211 0.00810 -0.00310 -0.01760 47 1D 0 -0.00479 -0.00234 -0.00796 0.00201 -0.00093 48 1D+1 0.00074 -0.00034 -0.00089 0.00040 0.00110 49 1D-1 0.00074 -0.00024 -0.00111 0.00049 0.00257 50 1D+2 -0.00151 -0.00038 -0.00276 -0.00679 -0.01095 51 1D-2 0.03914 -0.02915 -0.01187 0.01120 0.02335 52 17 O 1S -0.31303 0.21055 -0.27534 -0.11205 0.29938 53 1PX -0.07706 0.07759 -0.12581 -0.05400 0.18419 54 1PY -0.00271 -0.00932 0.12254 0.01527 -0.21917 55 1PZ -0.00182 0.00080 0.00427 -0.00135 -0.01213 56 18 H 1S -0.06365 -0.16460 -0.13558 0.05931 -0.12680 57 19 H 1S 0.11442 -0.03981 -0.10779 0.05634 0.10973 11 12 13 14 15 O O O O O Eigenvalues -- -0.63719 -0.59021 -0.58816 -0.57238 -0.55548 1 1 C 1S -0.00730 0.02518 0.13421 -0.10924 0.02654 2 1PX 0.18118 0.01111 -0.29419 -0.10074 0.06212 3 1PY 0.23353 -0.01498 -0.02308 0.27345 0.17736 4 1PZ -0.00288 0.05624 -0.00062 0.00307 0.02196 5 2 C 1S -0.07404 -0.02122 -0.15499 0.08261 0.00413 6 1PX -0.07527 -0.03114 0.15661 0.26133 0.02061 7 1PY 0.28806 0.02576 0.14716 -0.07806 0.10464 8 1PZ -0.00756 0.09639 -0.00081 -0.00239 0.05252 9 3 C 1S -0.06621 0.01963 0.15258 -0.14422 -0.00824 10 1PX -0.19625 0.03807 0.06885 -0.15895 0.07319 11 1PY 0.00253 0.00042 -0.18237 -0.19984 -0.16875 12 1PZ -0.02021 0.19482 -0.00285 -0.00584 0.09580 13 4 C 1S -0.07260 -0.03443 -0.06511 0.15280 -0.07946 14 1PX -0.21377 -0.01427 -0.22183 -0.12196 -0.01268 15 1PY -0.12129 -0.02439 0.02517 0.27108 0.16113 16 1PZ -0.01120 0.23787 -0.00268 0.04083 -0.05281 17 5 C 1S -0.03539 0.02708 0.09600 -0.12940 -0.00307 18 1PX 0.10453 -0.01957 0.18158 0.31071 0.02483 19 1PY -0.25832 0.00975 0.18883 -0.12376 0.01065 20 1PZ -0.00567 0.11483 -0.00070 0.01908 -0.02583 21 6 C 1S -0.05420 -0.02604 -0.12031 0.12535 0.00548 22 1PX 0.30759 0.05002 -0.01844 -0.15416 0.12241 23 1PY -0.12962 0.00269 -0.20223 -0.22669 -0.13133 24 1PZ -0.00327 0.06242 -0.00161 0.00810 -0.00495 25 7 H 1S 0.14837 -0.15129 -0.00105 0.15006 -0.23509 26 8 H 1S -0.19520 0.01474 0.22166 -0.14272 -0.10605 27 9 H 1S -0.22704 -0.03421 -0.14917 0.14851 -0.06834 28 10 C 1S 0.07744 0.04132 0.00448 -0.01524 0.05210 29 1PX 0.21140 -0.00836 -0.27543 0.09098 -0.06224 30 1PY -0.15669 0.04566 -0.07050 -0.25400 0.11194 31 1PZ -0.06171 0.28568 -0.00264 -0.07933 0.37031 32 11 C 1S 0.01268 -0.00423 -0.04017 0.01800 0.05219 33 1PX 0.11305 0.02406 0.00151 -0.17277 -0.11469 34 1PY 0.23921 0.03649 0.24512 -0.11062 0.02224 35 1PZ -0.01114 0.51853 -0.00513 0.13530 -0.31324 36 12 H 1S -0.19335 0.02434 0.14480 -0.20533 0.00272 37 13 H 1S -0.24177 -0.04565 -0.08487 0.12850 -0.10473 38 14 H 1S 0.07084 0.28575 0.07322 0.05691 -0.12484 39 15 O 1S -0.07814 -0.01931 0.09238 0.16642 0.04408 40 1PX -0.11705 -0.02235 0.12647 0.20887 0.13379 41 1PY 0.24423 0.03043 0.20548 -0.13480 -0.12056 42 1PZ -0.00985 0.42671 -0.00418 0.10450 -0.21804 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0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85041 37 13 H 1S 0.00000 0.85442 38 14 H 1S 0.00000 0.00000 0.88527 39 15 O 1S 0.00000 0.00000 0.00000 1.83568 40 1PX 0.00000 0.00000 0.00000 0.00000 1.33423 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.70767 42 1PZ 0.00000 1.87408 43 16 S 1S 0.00000 0.00000 1.92185 44 1PX 0.00000 0.00000 0.00000 0.83886 45 1PY 0.00000 0.00000 0.00000 0.00000 0.90733 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.66808 47 1D 0 0.00000 0.09155 48 1D+1 0.00000 0.00000 0.03068 49 1D-1 0.00000 0.00000 0.00000 0.02066 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09520 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.15925 52 17 O 1S 0.00000 1.88155 53 1PX 0.00000 0.00000 1.54196 54 1PY 0.00000 0.00000 0.00000 1.69403 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.43848 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.88490 57 19 H 1S 0.00000 0.77853 Gross orbital populations: 1 1 1 C 1S 1.10295 2 1PX 1.01220 3 1PY 1.01966 4 1PZ 1.00563 5 2 C 1S 1.10855 6 1PX 0.98876 7 1PY 1.06101 8 1PZ 1.03894 9 3 C 1S 1.07353 10 1PX 0.89775 11 1PY 0.95709 12 1PZ 1.00307 13 4 C 1S 1.11636 14 1PX 0.99284 15 1PY 0.99386 16 1PZ 0.97376 17 5 C 1S 1.10692 18 1PX 0.97861 19 1PY 1.06235 20 1PZ 1.01012 21 6 C 1S 1.10493 22 1PX 1.05694 23 1PY 0.98198 24 1PZ 1.00445 25 7 H 1S 0.81759 26 8 H 1S 0.85584 27 9 H 1S 0.85530 28 10 C 1S 1.16433 29 1PX 1.07315 30 1PY 1.15842 31 1PZ 1.18083 32 11 C 1S 1.05475 33 1PX 0.82475 34 1PY 0.96846 35 1PZ 1.09965 36 12 H 1S 0.85041 37 13 H 1S 0.85442 38 14 H 1S 0.88527 39 15 O 1S 1.83568 40 1PX 1.33423 41 1PY 1.70767 42 1PZ 1.87408 43 16 S 1S 1.92185 44 1PX 0.83886 45 1PY 0.90733 46 1PZ 0.66808 47 1D 0 0.09155 48 1D+1 0.03068 49 1D-1 0.02066 50 1D+2 0.09520 51 1D-2 0.15925 52 17 O 1S 1.88155 53 1PX 1.54196 54 1PY 1.69403 55 1PZ 1.43848 56 18 H 1S 0.88490 57 19 H 1S 0.77853 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140436 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.197257 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.931453 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.076814 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158003 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.148303 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.817588 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.855840 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.855297 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.576734 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.947609 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850415 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854418 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.885275 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.751659 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.733461 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.556015 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.884896 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.778528 Mulliken charges: 1 1 C -0.140436 2 C -0.197257 3 C 0.068547 4 C -0.076814 5 C -0.158003 6 C -0.148303 7 H 0.182412 8 H 0.144160 9 H 0.144703 10 C -0.576734 11 C 0.052391 12 H 0.149585 13 H 0.145582 14 H 0.114725 15 O -0.751659 16 S 1.266539 17 O -0.556015 18 H 0.115104 19 H 0.221472 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003724 2 C -0.052554 3 C 0.068547 4 C -0.076814 5 C -0.008418 6 C -0.002721 10 C -0.172849 11 C 0.282220 15 O -0.751659 16 S 1.266539 17 O -0.556015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3041 Y= -2.7669 Z= 0.2905 Tot= 3.0726 N-N= 3.337780994310D+02 E-N=-5.965327024191D+02 KE=-3.409875018034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.172101 -0.885399 2 O -1.105809 -1.078162 3 O -1.084816 -1.037048 4 O -0.990885 -0.987888 5 O -0.961601 -0.955715 6 O -0.902331 -0.854556 7 O -0.827895 -0.793375 8 O -0.785898 -0.727006 9 O -0.778828 -0.774932 10 O -0.688941 -0.651122 11 O -0.637186 -0.610344 12 O -0.590208 -0.557660 13 O -0.588162 -0.522749 14 O -0.572383 -0.542221 15 O -0.555483 -0.490256 16 O -0.550717 -0.485537 17 O -0.535730 -0.451278 18 O -0.518508 -0.475025 19 O -0.513263 -0.428455 20 O -0.501613 -0.455381 21 O -0.474559 -0.376251 22 O -0.463206 -0.453058 23 O -0.457150 -0.408731 24 O -0.441778 -0.437339 25 O -0.370029 -0.309389 26 O -0.359224 -0.371247 27 O -0.348644 -0.383316 28 O -0.323464 -0.247165 29 O -0.311274 -0.298767 30 V -0.075761 -0.164973 31 V 0.008529 -0.146597 32 V 0.009489 -0.279145 33 V 0.013576 -0.286742 34 V 0.030397 -0.119037 35 V 0.091083 -0.272328 36 V 0.107004 -0.277944 37 V 0.134074 -0.213158 38 V 0.151493 -0.202930 39 V 0.170103 -0.206393 40 V 0.177649 -0.183843 41 V 0.178239 -0.225003 42 V 0.184081 -0.199970 43 V 0.187791 -0.184413 44 V 0.193502 -0.167285 45 V 0.194713 -0.148020 46 V 0.200723 -0.137239 47 V 0.203118 -0.126731 48 V 0.209030 -0.240107 49 V 0.211867 -0.143588 50 V 0.215189 -0.228614 51 V 0.216006 -0.111972 52 V 0.225465 -0.239962 53 V 0.225536 -0.224090 54 V 0.226937 -0.048308 55 V 0.228614 -0.211927 56 V 0.232042 -0.195075 57 V 0.249873 -0.196146 Total kinetic energy from orbitals=-3.409875018034D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551350 0.000089140 -0.000108332 2 6 0.003217608 -0.001555808 0.000172498 3 6 0.006295372 0.000820468 0.005245089 4 6 -0.005654475 -0.008754401 0.000152551 5 6 -0.000139593 -0.001123312 -0.000121135 6 6 0.000035122 -0.000574137 0.000004659 7 1 -0.005691878 -0.005129181 0.002948767 8 1 0.000306609 0.000196764 -0.000010692 9 1 -0.000451850 0.000286888 -0.000026741 10 6 0.032674643 -0.046999258 0.056405994 11 6 -0.095524194 0.038788465 0.000052291 12 1 0.000370610 0.000160704 -0.000000519 13 1 -0.000024649 -0.000069078 0.000015161 14 1 -0.022631040 0.010506663 0.010768379 15 8 0.181926204 -0.106716667 0.000080318 16 16 -0.042313367 0.051432434 0.003402146 17 8 -0.012667509 0.006328404 0.000258519 18 1 -0.022574117 0.010462034 -0.010788776 19 1 -0.016602146 0.051849878 -0.068450177 ------------------------------------------------------------------- Cartesian Forces: Max 0.181926204 RMS 0.036419511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150347481 RMS 0.019808044 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00606 0.01309 0.01429 0.01673 Eigenvalues --- 0.02026 0.02049 0.02076 0.02128 0.02132 Eigenvalues --- 0.02165 0.02466 0.03109 0.04885 0.06175 Eigenvalues --- 0.07104 0.12069 0.12517 0.13054 0.13503 Eigenvalues --- 0.13682 0.15105 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22494 0.22793 0.23255 Eigenvalues --- 0.23882 0.24526 0.25000 0.25000 0.32097 Eigenvalues --- 0.32641 0.32642 0.32773 0.33841 0.34845 Eigenvalues --- 0.34880 0.34955 0.35056 0.40375 0.40813 Eigenvalues --- 0.43921 0.45007 0.45978 0.46899 0.78225 Eigenvalues --- 1.03151 RFO step: Lambda=-9.25719524D-02 EMin= 2.30017079D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02881677 RMS(Int)= 0.00058296 Iteration 2 RMS(Cart)= 0.00051803 RMS(Int)= 0.00031408 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00031408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62801 -0.00029 0.00000 -0.00011 -0.00011 2.62790 R2 2.64907 -0.00108 0.00000 -0.00020 -0.00020 2.64887 R3 2.05748 -0.00036 0.00000 -0.00045 -0.00045 2.05703 R4 2.67235 -0.00080 0.00000 -0.00156 -0.00156 2.67079 R5 2.05870 -0.00037 0.00000 -0.00047 -0.00047 2.05823 R6 2.64769 0.00118 0.00000 -0.00336 -0.00334 2.64435 R7 2.80032 -0.00615 0.00000 -0.01475 -0.01470 2.78562 R8 2.66322 -0.00010 0.00000 -0.00028 -0.00029 2.66293 R9 2.83190 0.00926 0.00000 0.01415 0.01412 2.84601 R10 2.62898 -0.00004 0.00000 0.00065 0.00064 2.62962 R11 2.05927 0.00008 0.00000 0.00010 0.00010 2.05937 R12 2.05585 0.00000 0.00000 0.00000 0.00000 2.05585 R13 2.09451 -0.00002 0.00000 -0.00003 -0.00003 2.09449 R14 3.48739 -0.01389 0.00000 -0.02874 -0.02870 3.45869 R15 2.60782 -0.08732 0.00000 -0.19848 -0.19848 2.40934 R16 2.09686 0.01658 0.00000 0.02192 0.02192 2.11878 R17 2.37573 0.15035 0.00000 0.09584 0.09579 2.47152 R18 2.09685 0.01657 0.00000 0.02190 0.02190 2.11875 R19 3.93063 -0.06820 0.00000 -0.16254 -0.16257 3.76806 R20 2.71103 -0.01360 0.00000 -0.00670 -0.00670 2.70433 A1 2.09165 -0.00023 0.00000 -0.00065 -0.00065 2.09100 A2 2.09764 0.00005 0.00000 0.00019 0.00019 2.09782 A3 2.09390 0.00018 0.00000 0.00046 0.00046 2.09436 A4 2.11526 0.00077 0.00000 -0.00171 -0.00171 2.11355 A5 2.08612 -0.00078 0.00000 -0.00001 -0.00001 2.08611 A6 2.08181 0.00001 0.00000 0.00172 0.00172 2.08352 A7 2.07163 -0.00015 0.00000 0.00407 0.00405 2.07568 A8 2.03337 -0.00995 0.00000 -0.00489 -0.00491 2.02846 A9 2.17819 0.01011 0.00000 0.00082 0.00086 2.17904 A10 2.09022 -0.00110 0.00000 -0.00249 -0.00247 2.08775 A11 2.16224 0.00246 0.00000 -0.00017 -0.00021 2.16203 A12 2.03072 -0.00136 0.00000 0.00266 0.00269 2.03341 A13 2.11128 0.00090 0.00000 0.00040 0.00039 2.11167 A14 2.08559 -0.00086 0.00000 -0.00110 -0.00109 2.08450 A15 2.08632 -0.00004 0.00000 0.00069 0.00070 2.08702 A16 2.08634 -0.00018 0.00000 0.00039 0.00039 2.08672 A17 2.09634 0.00001 0.00000 -0.00036 -0.00036 2.09598 A18 2.10051 0.00017 0.00000 -0.00003 -0.00003 2.10048 A19 1.92757 -0.00432 0.00000 -0.00287 -0.00286 1.92471 A20 2.20881 0.00395 0.00000 -0.01039 -0.01033 2.19848 A21 1.92761 -0.00730 0.00000 -0.01579 -0.01585 1.91176 A22 1.76856 0.00549 0.00000 0.02376 0.02371 1.79227 A23 1.82249 -0.00046 0.00000 -0.00418 -0.00438 1.81812 A24 1.76841 0.00300 0.00000 0.01239 0.01225 1.78066 A25 1.94285 -0.00922 0.00000 -0.03120 -0.03135 1.91151 A26 2.14952 -0.02822 0.00000 -0.03304 -0.03295 2.11657 A27 1.94286 -0.00910 0.00000 -0.03060 -0.03071 1.91215 A28 1.75227 0.02669 0.00000 0.05738 0.05706 1.80933 A29 1.90169 -0.00131 0.00000 -0.00916 -0.01136 1.89033 A30 1.75245 0.02730 0.00000 0.05917 0.05889 1.81134 A31 2.24590 -0.00559 0.00000 0.01292 0.01275 2.25864 A32 1.62171 0.01729 0.00000 0.02985 0.02985 1.65156 A33 1.85180 -0.01398 0.00000 -0.02356 -0.02355 1.82825 A34 2.80967 -0.00331 0.00000 -0.00630 -0.00630 2.80337 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 -3.14158 0.00018 0.00000 0.00081 0.00081 -3.14077 D3 -3.14159 -0.00007 0.00000 -0.00034 -0.00034 3.14126 D4 0.00001 0.00011 0.00000 0.00049 0.00050 0.00050 D5 0.00000 -0.00006 0.00000 -0.00027 -0.00027 -0.00027 D6 3.14159 -0.00003 0.00000 -0.00010 -0.00010 3.14149 D7 -3.14159 0.00001 0.00000 0.00004 0.00004 -3.14154 D8 0.00000 0.00005 0.00000 0.00021 0.00021 0.00021 D9 -0.00001 0.00015 0.00000 0.00068 0.00068 0.00067 D10 -3.14155 0.00046 0.00000 0.00209 0.00209 -3.13946 D11 3.14158 -0.00003 0.00000 -0.00015 -0.00015 3.14143 D12 0.00004 0.00028 0.00000 0.00126 0.00126 0.00129 D13 0.00001 -0.00023 0.00000 -0.00104 -0.00104 -0.00103 D14 -3.14157 -0.00027 0.00000 -0.00120 -0.00122 3.14040 D15 3.14154 -0.00057 0.00000 -0.00257 -0.00258 3.13896 D16 -0.00003 -0.00061 0.00000 -0.00274 -0.00276 -0.00279 D17 1.00371 -0.00515 0.00000 -0.01470 -0.01470 0.98902 D18 -3.14134 0.00212 0.00000 0.00929 0.00922 -3.13212 D19 -1.00339 0.00221 0.00000 0.00130 0.00132 -1.00207 D20 -2.13782 -0.00482 0.00000 -0.01319 -0.01320 -2.15102 D21 0.00031 0.00245 0.00000 0.01080 0.01072 0.01103 D22 2.13826 0.00255 0.00000 0.00280 0.00282 2.14108 D23 0.00000 0.00017 0.00000 0.00076 0.00077 0.00077 D24 -3.14159 0.00006 0.00000 0.00026 0.00026 -3.14134 D25 3.14158 0.00021 0.00000 0.00092 0.00093 -3.14068 D26 -0.00001 0.00009 0.00000 0.00041 0.00042 0.00041 D27 -2.07894 -0.00744 0.00000 -0.02875 -0.02842 -2.10736 D28 -0.00021 -0.00068 0.00000 -0.00280 -0.00279 -0.00299 D29 2.07880 0.00707 0.00000 0.02631 0.02598 2.10478 D30 1.06267 -0.00748 0.00000 -0.02891 -0.02859 1.03408 D31 3.14140 -0.00072 0.00000 -0.00296 -0.00296 3.13844 D32 -1.06278 0.00704 0.00000 0.02615 0.02581 -1.03697 D33 -0.00001 -0.00002 0.00000 -0.00010 -0.00010 -0.00010 D34 3.14159 -0.00006 0.00000 -0.00027 -0.00027 3.14133 D35 3.14159 0.00009 0.00000 0.00041 0.00041 -3.14119 D36 0.00000 0.00005 0.00000 0.00024 0.00024 0.00024 D37 -0.00028 -0.00226 0.00000 -0.01000 -0.01004 -0.01032 D38 -3.14039 -0.00205 0.00000 -0.00913 -0.00915 3.13365 D39 2.20406 0.00036 0.00000 0.00288 0.00277 2.20683 D40 -0.93605 0.00056 0.00000 0.00375 0.00366 -0.93239 D41 -2.20451 0.00219 0.00000 0.00832 0.00840 -2.19611 D42 0.93856 0.00239 0.00000 0.00920 0.00929 0.94785 D43 0.00016 0.00015 0.00000 0.00036 0.00038 0.00054 D44 2.16701 -0.00683 0.00000 -0.01181 -0.01328 2.15372 D45 -2.16686 0.00641 0.00000 0.01008 0.01156 -2.15530 D46 0.00006 0.00111 0.00000 0.00511 0.00512 0.00518 D47 3.13727 0.00053 0.00000 0.00259 0.00258 3.13986 Item Value Threshold Converged? Maximum Force 0.150347 0.000450 NO RMS Force 0.019808 0.000300 NO Maximum Displacement 0.145299 0.001800 NO RMS Displacement 0.028811 0.001200 NO Predicted change in Energy=-4.143069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.984482 -1.054309 -0.102950 2 6 0 -1.657845 -1.471292 -0.102239 3 6 0 -0.598578 -0.535652 -0.104025 4 6 0 -0.902067 0.830368 -0.105720 5 6 0 -2.248983 1.244560 -0.106882 6 6 0 -3.284445 0.314939 -0.105456 7 1 0 0.902087 -1.770194 -0.974521 8 1 0 -3.788894 -1.787675 -0.101867 9 1 0 -1.429967 -2.536356 -0.101068 10 6 0 0.765027 -1.095575 -0.105870 11 6 0 0.136511 1.921024 -0.106209 12 1 0 -2.481874 2.309152 -0.108445 13 1 0 -4.320656 0.646318 -0.106122 14 1 0 0.003060 2.565862 0.801254 15 8 0 1.414218 1.641786 -0.101700 16 16 0 2.322013 -0.133541 -0.094354 17 8 0 3.359396 -1.119323 -0.089524 18 1 0 0.006546 2.562660 -1.016420 19 1 0 0.915090 -1.855879 0.906535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390626 0.000000 3 C 2.441628 1.413320 0.000000 4 C 2.808642 2.422571 1.399328 0.000000 5 C 2.413664 2.779445 2.427550 1.409163 0.000000 6 C 1.401722 2.415876 2.817337 2.437497 1.391538 7 H 4.046918 2.720932 2.129284 3.282181 4.446435 8 H 1.088534 2.154407 3.427198 3.897171 3.400853 9 H 2.147786 1.089170 2.166573 3.407864 3.868610 10 C 3.749737 2.451833 1.474088 2.547245 3.815821 11 C 4.311985 3.837647 2.564296 1.506046 2.479554 12 H 3.400811 3.869214 3.411705 2.163931 1.089769 13 H 2.162754 3.402183 3.905243 3.423540 2.156321 14 H 4.780024 4.457972 3.286470 2.157266 2.764462 15 O 5.159214 4.373651 2.965230 2.454301 3.684679 16 S 5.385794 4.198679 2.948158 3.365106 4.774236 17 O 6.344226 5.029588 4.000805 4.686323 6.086228 18 H 4.781542 4.458552 3.286057 2.157727 2.766236 19 H 4.107096 2.790256 2.248427 3.397447 4.544347 6 7 8 9 10 6 C 0.000000 7 H 4.757111 0.000000 8 H 2.162283 4.771492 0.000000 9 H 3.401322 2.605456 2.474886 0.000000 10 C 4.288096 1.108355 4.606215 2.625619 0.000000 11 C 3.779212 3.868483 5.400303 4.724629 3.081380 12 H 2.149654 5.370506 4.300272 4.958378 4.704735 13 H 1.087909 5.819853 2.491408 4.299480 5.375719 14 H 4.086131 4.771059 5.843614 5.375908 3.848322 15 O 4.882414 3.558890 6.231660 5.054331 2.813291 16 S 5.624378 2.338699 6.330829 4.455437 1.830259 17 O 6.796910 2.691695 7.179478 4.994609 2.594530 18 H 4.088120 4.424632 5.845271 5.376003 3.845397 19 H 4.834529 1.883052 4.811340 2.641516 1.274969 11 12 13 14 15 11 C 0.000000 12 H 2.646995 0.000000 13 H 4.635861 2.479141 0.000000 14 H 1.121211 2.658636 4.816897 0.000000 15 O 1.307873 3.952841 5.820632 1.913272 0.000000 16 S 2.999633 5.389274 6.688301 3.669664 1.993974 17 O 4.430686 6.773126 7.880417 5.063504 3.377512 18 H 1.121192 2.660999 4.819303 1.817680 1.914749 19 H 3.987083 5.469646 5.890628 4.516046 3.674143 16 17 18 19 16 S 0.000000 17 O 1.431067 0.000000 18 H 3.671661 5.065347 0.000000 19 H 2.438782 2.740307 4.903743 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 -2.934685 -1.231118 -0.001332 2 6 0 -1.589650 -1.584253 -0.005287 3 6 0 -0.576283 -0.599082 -0.005405 4 6 0 -0.944668 0.750876 -0.000631 5 6 0 -2.309828 1.100256 0.002905 6 6 0 -3.299704 0.122237 0.002636 7 1 0 0.979552 -1.756915 -0.884411 8 1 0 -3.703150 -2.002070 -0.001614 9 1 0 -1.311164 -2.637212 -0.009141 10 6 0 0.812498 -1.093217 -0.012603 11 6 0 0.040632 1.889891 0.001252 12 1 0 -2.593299 2.152506 0.006375 13 1 0 -4.350558 0.403740 0.005638 14 1 0 -0.121303 2.523853 0.911737 15 8 0 1.330224 1.671989 0.001789 16 16 0 2.321785 -0.057963 -0.000392 17 8 0 3.405073 -0.993077 -0.002015 18 1 0 -0.121995 2.528351 -0.905937 19 1 0 1.001111 -1.849672 0.996231 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1912022 0.6451386 0.5018198 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 334.4962730943 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000588 0.000055 0.002768 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.815330386939E-02 A.U. after 17 cycles NFock= 16 Conv=0.52D-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 -0.000474313 0.000068139 -0.000056000 2 6 0.000750590 -0.001458432 0.000063251 3 6 0.000328376 0.003629838 0.002756376 4 6 -0.000938651 -0.003552396 0.000041384 5 6 -0.000146806 -0.000585325 0.000017769 6 6 0.000217846 -0.000106451 0.000013038 7 1 -0.004269865 -0.004425811 0.000471106 8 1 0.000125608 0.000091915 0.000001034 9 1 -0.000420847 0.000073031 -0.000013869 10 6 0.025565987 -0.039972735 0.042902538 11 6 -0.055192347 0.025834236 -0.000142073 12 1 0.000112276 0.000094581 -0.000017454 13 1 -0.000020193 0.000000800 -0.000003805 14 1 -0.009295539 0.002847516 0.001357329 15 8 0.106785277 -0.081788145 0.000449334 16 16 -0.034492671 0.057895592 0.001577997 17 8 -0.008084123 0.003464376 0.000013877 18 1 -0.009137900 0.002683536 -0.001394672 19 1 -0.011412706 0.035205736 -0.048037161 ------------------------------------------------------------------- Cartesian Forces: Max 0.106785277 RMS 0.024588562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077591349 RMS 0.012149437 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-4.14D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2097D-01 Trust test= 1.03D+00 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.571 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.90225. Iteration 1 RMS(Cart)= 0.04426497 RMS(Int)= 0.02105235 Iteration 2 RMS(Cart)= 0.02185578 RMS(Int)= 0.00173928 Iteration 3 RMS(Cart)= 0.00013103 RMS(Int)= 0.00173621 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00173621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62790 0.00011 -0.00020 0.00000 -0.00017 2.62773 R2 2.64887 -0.00037 -0.00038 0.00000 -0.00037 2.64850 R3 2.05703 -0.00015 -0.00086 0.00000 -0.00086 2.05618 R4 2.67079 0.00092 -0.00297 0.00000 -0.00296 2.66783 R5 2.05823 -0.00016 -0.00089 0.00000 -0.00089 2.05734 R6 2.64435 0.00051 -0.00636 0.00000 -0.00631 2.63804 R7 2.78562 0.00148 -0.02796 0.00000 -0.02767 2.75795 R8 2.66293 -0.00006 -0.00054 0.00000 -0.00057 2.66236 R9 2.84601 0.00284 0.02686 0.00000 0.02664 2.87265 R10 2.62962 -0.00018 0.00122 0.00000 0.00121 2.63083 R11 2.05937 0.00007 0.00019 0.00000 0.00019 2.05955 R12 2.05585 0.00002 0.00001 0.00000 0.00001 2.05586 R13 2.09449 0.00180 -0.00005 0.00000 -0.00005 2.09444 R14 3.45869 -0.00425 -0.05460 0.00000 -0.05434 3.40435 R15 2.40934 -0.06048 -0.37756 0.00000 -0.37756 2.03178 R16 2.11878 0.00384 0.04170 0.00000 0.04170 2.16048 R17 2.47152 0.07759 0.18222 0.00000 0.18191 2.65343 R18 2.11875 0.00373 0.04165 0.00000 0.04165 2.16040 R19 3.76806 -0.06370 -0.30924 0.00000 -0.30938 3.45869 R20 2.70433 -0.00825 -0.01275 0.00000 -0.01275 2.69158 A1 2.09100 -0.00007 -0.00123 0.00000 -0.00120 2.08980 A2 2.09782 0.00002 0.00035 0.00000 0.00034 2.09816 A3 2.09436 0.00005 0.00088 0.00000 0.00086 2.09522 A4 2.11355 0.00007 -0.00325 0.00000 -0.00323 2.11032 A5 2.08611 -0.00044 -0.00002 0.00000 -0.00003 2.08608 A6 2.08352 0.00037 0.00327 0.00000 0.00325 2.08678 A7 2.07568 -0.00024 0.00770 0.00000 0.00760 2.08329 A8 2.02846 -0.00336 -0.00933 0.00000 -0.00939 2.01907 A9 2.17904 0.00360 0.00163 0.00000 0.00178 2.18082 A10 2.08775 -0.00031 -0.00471 0.00000 -0.00458 2.08317 A11 2.16203 0.00080 -0.00041 0.00000 -0.00077 2.16126 A12 2.03341 -0.00049 0.00511 0.00000 0.00535 2.03876 A13 2.11167 0.00046 0.00075 0.00000 0.00068 2.11235 A14 2.08450 -0.00036 -0.00208 0.00000 -0.00204 2.08245 A15 2.08702 -0.00009 0.00133 0.00000 0.00136 2.08838 A16 2.08672 0.00009 0.00073 0.00000 0.00072 2.08744 A17 2.09598 -0.00005 -0.00068 0.00000 -0.00067 2.09531 A18 2.10048 -0.00004 -0.00005 0.00000 -0.00005 2.10044 A19 1.92471 -0.00184 -0.00544 0.00000 -0.00541 1.91930 A20 2.19848 -0.00396 -0.01966 0.00000 -0.01933 2.17914 A21 1.91176 -0.00355 -0.03015 0.00000 -0.03050 1.88126 A22 1.79227 0.00624 0.04510 0.00000 0.04481 1.83708 A23 1.81812 -0.00105 -0.00832 0.00000 -0.00940 1.80872 A24 1.78066 0.00505 0.02331 0.00000 0.02254 1.80320 A25 1.91151 -0.00318 -0.05963 0.00000 -0.05952 1.85198 A26 2.11657 -0.01379 -0.06268 0.00000 -0.06199 2.05458 A27 1.91215 -0.00309 -0.05842 0.00000 -0.05814 1.85401 A28 1.80933 0.01159 0.10854 0.00000 0.10566 1.91499 A29 1.89033 -0.00167 -0.02160 0.00000 -0.03367 1.85666 A30 1.81134 0.01183 0.11202 0.00000 0.10935 1.92069 A31 2.25864 -0.00097 0.02425 0.00000 0.02321 2.28185 A32 1.65156 0.01431 0.05677 0.00000 0.05674 1.70829 A33 1.82825 -0.01129 -0.04480 0.00000 -0.04478 1.78346 A34 2.80337 -0.00302 -0.01198 0.00000 -0.01197 2.79141 D1 -0.00002 0.00001 -0.00004 0.00000 -0.00005 -0.00006 D2 -3.14077 0.00009 0.00155 0.00000 0.00156 -3.13922 D3 3.14126 -0.00003 -0.00064 0.00000 -0.00065 3.14060 D4 0.00050 0.00005 0.00094 0.00000 0.00095 0.00145 D5 -0.00027 -0.00003 -0.00052 0.00000 -0.00053 -0.00081 D6 3.14149 -0.00002 -0.00020 0.00000 -0.00020 3.14129 D7 -3.14154 0.00000 0.00008 0.00000 0.00007 -3.14147 D8 0.00021 0.00002 0.00040 0.00000 0.00041 0.00062 D9 0.00067 0.00007 0.00130 0.00000 0.00134 0.00201 D10 -3.13946 0.00023 0.00398 0.00000 0.00399 -3.13547 D11 3.14143 -0.00002 -0.00028 0.00000 -0.00026 3.14117 D12 0.00129 0.00014 0.00239 0.00000 0.00239 0.00369 D13 -0.00103 -0.00011 -0.00198 0.00000 -0.00202 -0.00305 D14 3.14040 -0.00012 -0.00232 0.00000 -0.00241 3.13799 D15 3.13896 -0.00029 -0.00491 0.00000 -0.00495 3.13402 D16 -0.00279 -0.00031 -0.00524 0.00000 -0.00534 -0.00813 D17 0.98902 -0.00287 -0.02796 0.00000 -0.02793 0.96109 D18 -3.13212 0.00105 0.01753 0.00000 0.01713 -3.11498 D19 -1.00207 0.00141 0.00252 0.00000 0.00264 -0.99942 D20 -2.15102 -0.00269 -0.02510 0.00000 -0.02511 -2.17613 D21 0.01103 0.00123 0.02039 0.00000 0.01995 0.03098 D22 2.14108 0.00159 0.00537 0.00000 0.00546 2.14654 D23 0.00077 0.00008 0.00146 0.00000 0.00146 0.00223 D24 -3.14134 0.00004 0.00049 0.00000 0.00048 -3.14086 D25 -3.14068 0.00010 0.00177 0.00000 0.00183 -3.13885 D26 0.00041 0.00005 0.00080 0.00000 0.00084 0.00125 D27 -2.10736 -0.00304 -0.05406 0.00000 -0.05226 -2.15962 D28 -0.00299 -0.00033 -0.00530 0.00000 -0.00523 -0.00822 D29 2.10478 0.00274 0.04942 0.00000 0.04763 2.15240 D30 1.03408 -0.00306 -0.05439 0.00000 -0.05264 0.98143 D31 3.13844 -0.00035 -0.00562 0.00000 -0.00562 3.13283 D32 -1.03697 0.00272 0.04910 0.00000 0.04724 -0.98973 D33 -0.00010 -0.00001 -0.00018 0.00000 -0.00018 -0.00028 D34 3.14133 -0.00002 -0.00051 0.00000 -0.00051 3.14081 D35 -3.14119 0.00003 0.00079 0.00000 0.00081 -3.14037 D36 0.00024 0.00002 0.00046 0.00000 0.00047 0.00072 D37 -0.01032 -0.00120 -0.01910 0.00000 -0.01934 -0.02966 D38 3.13365 -0.00106 -0.01741 0.00000 -0.01756 3.11609 D39 2.20683 -0.00048 0.00528 0.00000 0.00474 2.21157 D40 -0.93239 -0.00034 0.00696 0.00000 0.00651 -0.92587 D41 -2.19611 0.00178 0.01598 0.00000 0.01639 -2.17973 D42 0.94785 0.00192 0.01767 0.00000 0.01816 0.96602 D43 0.00054 0.00005 0.00072 0.00000 0.00083 0.00136 D44 2.15372 -0.00351 -0.02527 0.00000 -0.03314 2.12059 D45 -2.15530 0.00333 0.02199 0.00000 0.02991 -2.12539 D46 0.00518 0.00061 0.00974 0.00000 0.00979 0.01497 D47 3.13986 0.00024 0.00492 0.00000 0.00488 -3.13845 Item Value Threshold Converged? Maximum Force 0.077591 0.000450 NO RMS Force 0.012149 0.000300 NO Maximum Displacement 0.280519 0.001800 NO RMS Displacement 0.054715 0.001200 NO Predicted change in Energy=-3.277275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964844 -1.061079 -0.094648 2 6 0 -1.637122 -1.474281 -0.092675 3 6 0 -0.584704 -0.533301 -0.097801 4 6 0 -0.885356 0.829921 -0.102495 5 6 0 -2.233227 1.239939 -0.105775 6 6 0 -3.266985 0.307476 -0.101745 7 1 0 0.881074 -1.788761 -0.957135 8 1 0 -3.767098 -1.796129 -0.091576 9 1 0 -1.406367 -2.538237 -0.089409 10 6 0 0.763481 -1.092183 -0.103119 11 6 0 0.165496 1.928349 -0.103659 12 1 0 -2.467183 2.304391 -0.110139 13 1 0 -4.303957 0.636472 -0.103606 14 1 0 -0.057829 2.582022 0.807340 15 8 0 1.515095 1.541071 -0.089544 16 16 0 2.280635 -0.121292 -0.070904 17 8 0 3.284041 -1.132017 -0.053547 18 1 0 -0.047543 2.573308 -1.023237 19 1 0 0.858549 -1.728797 0.758091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390534 0.000000 3 C 2.437955 1.411755 0.000000 4 C 2.810732 2.423757 1.395990 0.000000 5 C 2.414553 2.778939 2.421172 1.408859 0.000000 6 C 1.401528 2.414786 2.810970 2.438259 1.392178 7 H 4.008053 2.680952 2.112615 3.272336 4.426818 8 H 1.088081 2.154155 3.423800 3.898807 3.401568 9 H 2.147295 1.088697 2.166788 3.408243 3.867633 10 C 3.728464 2.430844 1.459445 2.532419 3.797244 11 C 4.328486 3.850642 2.573433 1.520143 2.495554 12 H 3.402101 3.868807 3.405345 2.162474 1.089868 13 H 2.162171 3.401089 3.898877 3.424070 2.156872 14 H 4.747263 4.444973 3.286657 2.140668 2.714282 15 O 5.180836 4.362205 2.951651 2.503611 3.760434 16 S 5.329053 4.144861 2.894934 3.305949 4.714777 17 O 6.249422 4.933206 3.915049 4.608196 6.005760 18 H 4.752020 4.446986 3.285726 2.142217 2.719711 19 H 3.973832 2.648953 2.060277 3.213853 4.372498 6 7 8 9 10 6 C 0.000000 7 H 4.725706 0.000000 8 H 2.162260 4.728081 0.000000 9 H 3.400020 2.558720 2.474627 0.000000 10 C 4.266580 1.108329 4.584956 2.607586 0.000000 11 C 3.795941 3.880385 5.416381 4.735119 3.079155 12 H 2.151145 5.355569 4.301672 4.957500 4.687638 13 H 1.087912 5.787471 2.491166 4.298257 5.354174 14 H 4.037163 4.806107 5.808178 5.370267 3.873405 15 O 4.938643 3.498926 6.248077 5.017539 2.738454 16 S 5.564250 2.350453 6.275395 4.408622 1.801505 17 O 6.707489 2.649912 7.082447 4.896802 2.521362 18 H 4.043261 4.460309 5.813352 5.370879 3.865256 19 H 4.680358 1.716422 4.703517 2.550155 1.075174 11 12 13 14 15 11 C 0.000000 12 H 2.659408 0.000000 13 H 4.652415 2.481075 0.000000 14 H 1.143277 2.593036 4.758634 0.000000 15 O 1.404137 4.054827 5.888961 2.088557 0.000000 16 S 2.945490 5.331721 6.628131 3.680710 1.830259 17 O 4.369631 6.699901 7.791519 5.069843 3.205599 18 H 1.143233 2.600139 4.765933 1.830627 2.092638 19 H 3.820688 5.299143 5.743560 4.407418 3.441159 16 17 18 19 16 S 0.000000 17 O 1.424321 0.000000 18 H 3.686220 5.076336 0.000000 19 H 2.300791 2.626388 4.743653 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 -2.923274 -1.215934 0.007137 2 6 0 -1.578999 -1.571543 -0.000135 3 6 0 -0.568132 -0.586073 -0.007114 4 6 0 -0.927238 0.762935 -0.004234 5 6 0 -2.291514 1.114499 0.001833 6 6 0 -3.284112 0.138346 0.007647 7 1 0 0.945347 -1.773695 -0.880085 8 1 0 -3.693095 -1.984879 0.011545 9 1 0 -1.302620 -2.624572 -0.002760 10 6 0 0.802819 -1.086313 -0.022422 11 6 0 0.075307 1.905622 -0.006562 12 1 0 -2.571118 2.167889 0.003378 13 1 0 -4.334285 0.422357 0.013035 14 1 0 -0.170675 2.545350 0.908492 15 8 0 1.440392 1.576806 -0.001704 16 16 0 2.276912 -0.051086 0.005456 17 8 0 3.323001 -1.017696 0.012810 18 1 0 -0.170642 2.544540 -0.922135 19 1 0 0.930211 -1.721740 0.835484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2361743 0.6581265 0.5117575 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 336.1018985217 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.001017 0.000097 0.004724 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.231900321220E-01 A.U. after 17 cycles NFock= 16 Conv=0.79D-08 -V/T= 0.9993 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 -0.000293017 -0.000075899 0.000061433 2 6 -0.004364789 -0.001392778 -0.000198476 3 6 -0.013990952 0.010873727 -0.003167487 4 6 0.006724966 0.004698947 -0.000074415 5 6 -0.000341465 0.000409247 0.000274602 6 6 0.000605269 0.000897198 0.000025741 7 1 -0.001360673 -0.003694916 -0.005533971 8 1 -0.000200366 -0.000098521 0.000024110 9 1 -0.000372178 -0.000379146 0.000032968 10 6 0.008927638 -0.009536044 -0.008460284 11 6 -0.017463971 0.003773881 -0.000048465 12 1 -0.000390359 -0.000065768 -0.000050808 13 1 -0.000008490 0.000126126 -0.000041478 14 1 0.011905106 -0.007813185 -0.010435222 15 8 0.009346519 -0.036415929 0.000313330 16 16 -0.013894376 0.067432423 -0.001921844 17 8 0.002020020 -0.003324841 -0.000269339 18 1 0.011989187 -0.008011731 0.010661915 19 1 0.001161931 -0.017402791 0.018807692 ------------------------------------------------------------------- Cartesian Forces: Max 0.067432423 RMS 0.012201488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049473833 RMS 0.007513212 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00590 0.01322 0.01420 0.01678 Eigenvalues --- 0.02026 0.02049 0.02076 0.02128 0.02132 Eigenvalues --- 0.02164 0.02460 0.03210 0.05337 0.06292 Eigenvalues --- 0.08061 0.09574 0.11833 0.12441 0.12957 Eigenvalues --- 0.13277 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20095 0.22000 0.22395 0.22965 0.23944 Eigenvalues --- 0.24430 0.24792 0.24960 0.25257 0.32107 Eigenvalues --- 0.32642 0.32716 0.33049 0.34845 0.34879 Eigenvalues --- 0.34955 0.35056 0.36019 0.40405 0.40840 Eigenvalues --- 0.43921 0.45022 0.45976 0.46900 0.63149 Eigenvalues --- 1.03154 RFO step: Lambda=-2.68667111D-02 EMin= 2.30129482D-03 Quartic linear search produced a step of -0.04103. Iteration 1 RMS(Cart)= 0.03655703 RMS(Int)= 0.01638760 Iteration 2 RMS(Cart)= 0.01839588 RMS(Int)= 0.00026587 Iteration 3 RMS(Cart)= 0.00010553 RMS(Int)= 0.00025573 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62773 0.00068 0.00001 0.00171 0.00171 2.62944 R2 2.64850 0.00064 0.00002 0.00156 0.00155 2.65005 R3 2.05618 0.00021 0.00004 0.00032 0.00036 2.05653 R4 2.66783 0.00482 0.00012 0.00924 0.00938 2.67721 R5 2.05734 0.00029 0.00004 0.00050 0.00054 2.05788 R6 2.63804 0.00119 0.00026 -0.00268 -0.00228 2.63576 R7 2.75795 0.02147 0.00114 0.04632 0.04759 2.80554 R8 2.66236 0.00027 0.00002 -0.00010 -0.00007 2.66229 R9 2.87265 -0.00716 -0.00109 -0.01597 -0.01706 2.85559 R10 2.63083 -0.00075 -0.00005 -0.00121 -0.00127 2.62956 R11 2.05955 0.00002 -0.00001 0.00010 0.00009 2.05964 R12 2.05586 0.00005 0.00000 0.00012 0.00012 2.05597 R13 2.09444 0.00644 0.00000 0.01712 0.01712 2.11156 R14 3.40435 0.01901 0.00223 0.06001 0.06226 3.46661 R15 2.03178 0.02547 0.01549 0.03553 0.05102 2.08280 R16 2.16048 -0.01511 -0.00171 -0.03023 -0.03195 2.12853 R17 2.65343 -0.01424 -0.00746 0.02996 0.02237 2.67581 R18 2.16040 -0.01533 -0.00171 -0.03085 -0.03256 2.12784 R19 3.45869 -0.04947 0.01269 -0.38054 -0.36798 3.09071 R20 2.69158 0.00378 0.00052 0.00002 0.00054 2.69212 A1 2.08980 0.00032 0.00005 0.00118 0.00123 2.09103 A2 2.09816 -0.00009 -0.00001 -0.00033 -0.00034 2.09782 A3 2.09522 -0.00022 -0.00004 -0.00085 -0.00089 2.09434 A4 2.11032 -0.00052 0.00013 -0.00313 -0.00295 2.10736 A5 2.08608 -0.00019 0.00000 -0.00116 -0.00118 2.08490 A6 2.08678 0.00072 -0.00013 0.00429 0.00414 2.09092 A7 2.08329 -0.00146 -0.00031 -0.00158 -0.00195 2.08133 A8 2.01907 0.00662 0.00039 0.02444 0.02465 2.04371 A9 2.18082 -0.00516 -0.00007 -0.02285 -0.02268 2.15814 A10 2.08317 0.00100 0.00019 0.00417 0.00435 2.08753 A11 2.16126 -0.00049 0.00003 -0.00996 -0.00982 2.15143 A12 2.03876 -0.00051 -0.00022 0.00579 0.00547 2.04423 A13 2.11235 0.00009 -0.00003 -0.00210 -0.00210 2.11025 A14 2.08245 0.00036 0.00008 0.00269 0.00276 2.08521 A15 2.08838 -0.00045 -0.00006 -0.00058 -0.00065 2.08773 A16 2.08744 0.00057 -0.00003 0.00146 0.00143 2.08887 A17 2.09531 -0.00016 0.00003 -0.00019 -0.00017 2.09514 A18 2.10044 -0.00041 0.00000 -0.00127 -0.00126 2.09917 A19 1.91930 0.00233 0.00022 -0.00821 -0.00843 1.91088 A20 2.17914 -0.01549 0.00079 -0.06185 -0.06092 2.11822 A21 1.88126 0.00410 0.00125 0.01465 0.01669 1.89795 A22 1.83708 0.00619 -0.00184 0.02727 0.02452 1.86159 A23 1.80872 -0.00186 0.00039 -0.00314 -0.00324 1.80549 A24 1.80320 0.00672 -0.00092 0.04208 0.04118 1.84438 A25 1.85198 0.00617 0.00244 0.02892 0.03121 1.88319 A26 2.05458 0.00559 0.00254 -0.00094 0.00154 2.05611 A27 1.85401 0.00609 0.00239 0.02751 0.02962 1.88364 A28 1.91499 -0.00912 -0.00433 -0.02869 -0.03291 1.88207 A29 1.85666 0.00140 0.00138 0.00965 0.01009 1.86676 A30 1.92069 -0.00958 -0.00449 -0.03211 -0.03669 1.88400 A31 2.28185 0.00707 -0.00095 0.03957 0.03823 2.32009 A32 1.70829 0.00851 -0.00233 0.05650 0.05401 1.76230 A33 1.78346 -0.00548 0.00184 -0.03670 -0.03478 1.74868 A34 2.79141 -0.00303 0.00049 -0.01981 -0.01924 2.77217 D1 -0.00006 0.00000 0.00000 0.00025 0.00025 0.00019 D2 -3.13922 -0.00009 -0.00006 -0.00158 -0.00171 -3.14093 D3 3.14060 0.00003 0.00003 0.00078 0.00084 3.14145 D4 0.00145 -0.00006 -0.00004 -0.00104 -0.00112 0.00033 D5 -0.00081 0.00001 0.00002 0.00028 0.00035 -0.00045 D6 3.14129 -0.00001 0.00001 -0.00028 -0.00027 3.14102 D7 -3.14147 -0.00002 0.00000 -0.00026 -0.00024 3.14147 D8 0.00062 -0.00004 -0.00002 -0.00082 -0.00086 -0.00024 D9 0.00201 -0.00005 -0.00005 -0.00136 -0.00150 0.00052 D10 -3.13547 -0.00021 -0.00016 -0.00408 -0.00442 -3.13988 D11 3.14117 0.00004 0.00001 0.00047 0.00046 -3.14155 D12 0.00369 -0.00013 -0.00010 -0.00226 -0.00245 0.00123 D13 -0.00305 0.00008 0.00008 0.00190 0.00211 -0.00094 D14 3.13799 0.00004 0.00010 0.00200 0.00235 3.14033 D15 3.13402 0.00029 0.00020 0.00502 0.00535 3.13937 D16 -0.00813 0.00025 0.00022 0.00512 0.00559 -0.00254 D17 0.96109 0.00128 0.00115 0.01043 0.01131 0.97240 D18 -3.11498 -0.00142 -0.00070 -0.01623 -0.01622 -3.13121 D19 -0.99942 0.00015 -0.00011 0.01052 0.01063 -0.98879 D20 -2.17613 0.00109 0.00103 0.00747 0.00819 -2.16794 D21 0.03098 -0.00161 -0.00082 -0.01920 -0.01935 0.01164 D22 2.14654 -0.00004 -0.00022 0.00755 0.00751 2.15406 D23 0.00223 -0.00007 -0.00006 -0.00140 -0.00154 0.00069 D24 -3.14086 0.00000 -0.00002 0.00005 0.00002 -3.14083 D25 -3.13885 -0.00003 -0.00007 -0.00149 -0.00176 -3.14061 D26 0.00125 0.00004 -0.00003 -0.00004 -0.00020 0.00106 D27 -2.15962 0.00348 0.00214 0.01865 0.02111 -2.13851 D28 -0.00822 0.00031 0.00021 0.00367 0.00407 -0.00415 D29 2.15240 -0.00347 -0.00195 -0.01694 -0.01925 2.13315 D30 0.98143 0.00344 0.00216 0.01875 0.02134 1.00277 D31 3.13283 0.00027 0.00023 0.00377 0.00431 3.13713 D32 -0.98973 -0.00351 -0.00194 -0.01684 -0.01902 -1.00875 D33 -0.00028 0.00003 0.00001 0.00030 0.00029 0.00002 D34 3.14081 0.00004 0.00002 0.00087 0.00092 -3.14146 D35 -3.14037 -0.00004 -0.00003 -0.00115 -0.00127 3.14154 D36 0.00072 -0.00002 -0.00002 -0.00059 -0.00065 0.00007 D37 -0.02966 0.00137 0.00079 0.01677 0.01751 -0.01215 D38 3.11609 0.00139 0.00072 0.01739 0.01794 3.13403 D39 2.21157 -0.00220 -0.00019 -0.02122 -0.02161 2.18996 D40 -0.92587 -0.00218 -0.00027 -0.02060 -0.02118 -0.94705 D41 -2.17973 0.00034 -0.00067 0.00004 0.00006 -2.17967 D42 0.96602 0.00036 -0.00075 0.00065 0.00049 0.96651 D43 0.00136 -0.00008 -0.00003 -0.00058 -0.00076 0.00061 D44 2.12059 0.00479 0.00136 0.01383 0.01495 2.13554 D45 -2.12539 -0.00448 -0.00123 -0.01013 -0.01112 -2.13651 D46 0.01497 -0.00045 -0.00040 -0.00759 -0.00830 0.00667 D47 -3.13845 -0.00042 -0.00020 -0.00879 -0.00896 3.13578 Item Value Threshold Converged? Maximum Force 0.049474 0.000450 NO RMS Force 0.007513 0.000300 NO Maximum Displacement 0.304324 0.001800 NO RMS Displacement 0.051069 0.001200 NO Predicted change in Energy=-1.583831D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992111 -1.055892 -0.097575 2 6 0 -1.669261 -1.487340 -0.093174 3 6 0 -0.603182 -0.554299 -0.095150 4 6 0 -0.891772 0.810291 -0.100962 5 6 0 -2.234159 1.237790 -0.105917 6 6 0 -3.277517 0.317090 -0.104272 7 1 0 0.903587 -1.795305 -0.960562 8 1 0 -3.804153 -1.780402 -0.096146 9 1 0 -1.454166 -2.554859 -0.088608 10 6 0 0.776128 -1.103498 -0.092393 11 6 0 0.172833 1.882710 -0.101897 12 1 0 -2.457197 2.304629 -0.111174 13 1 0 -4.310464 0.658691 -0.108269 14 1 0 0.005161 2.537738 0.798957 15 8 0 1.527026 1.469139 -0.091376 16 16 0 2.242611 -0.001483 -0.078296 17 8 0 3.286405 -0.970976 -0.069271 18 1 0 0.014138 2.527757 -1.011081 19 1 0 0.892251 -1.764909 0.781582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391438 0.000000 3 C 2.441020 1.416719 0.000000 4 C 2.809639 2.425625 1.394784 0.000000 5 C 2.415686 2.783093 2.423177 1.408824 0.000000 6 C 1.402349 2.417143 2.812733 2.436193 1.391505 7 H 4.058071 2.732536 2.135272 3.278926 4.446969 8 H 1.088269 2.154915 3.427761 3.897907 3.402126 9 H 2.147617 1.088983 2.174042 3.411844 3.872064 10 C 3.768542 2.475330 1.484629 2.538612 3.813612 11 C 4.318827 3.840654 2.557588 1.511114 2.491897 12 H 3.402854 3.873009 3.407506 2.164188 1.089917 13 H 2.162860 3.403180 3.900700 3.422060 2.155552 14 H 4.764618 4.449813 3.275699 2.144392 2.742848 15 O 5.176718 4.353966 2.938044 2.506941 3.768321 16 S 5.339893 4.184583 2.899039 3.237877 4.645216 17 O 6.279153 4.982552 3.911927 4.542144 5.946143 18 H 4.765979 4.449425 3.274001 2.144453 2.745573 19 H 4.045230 2.720953 2.114369 3.254731 4.424737 6 7 8 9 10 6 C 0.000000 7 H 4.762045 0.000000 8 H 2.162611 4.786466 0.000000 9 H 3.401904 2.626067 2.474324 0.000000 10 C 4.295375 1.117389 4.630031 2.660954 0.000000 11 C 3.788942 3.846959 5.406925 4.726449 3.046554 12 H 2.150182 5.368965 4.301395 4.961976 4.697879 13 H 1.087974 5.825361 2.491119 4.299504 5.383213 14 H 4.064858 4.762178 5.827385 5.371402 3.827205 15 O 4.940750 3.435222 6.243477 5.008001 2.679983 16 S 5.529374 2.406070 6.303033 4.492883 1.834451 17 O 6.689200 2.674273 7.136659 4.998207 2.513879 18 H 4.067473 4.413902 5.828952 5.370276 3.822385 19 H 4.744093 1.742446 4.777746 2.624295 1.102172 11 12 13 14 15 11 C 0.000000 12 H 2.663675 0.000000 13 H 4.647389 2.478653 0.000000 14 H 1.126372 2.635505 4.793589 0.000000 15 O 1.415976 4.070930 5.893505 2.061715 0.000000 16 S 2.799057 5.235211 6.586314 3.496198 1.635531 17 O 4.223613 6.612133 7.769798 4.881747 3.008332 18 H 1.126005 2.639529 4.796943 1.810088 2.062852 19 H 3.821416 5.345742 5.808091 4.393177 3.409408 16 17 18 19 16 S 0.000000 17 O 1.424606 0.000000 18 H 3.497604 4.882199 0.000000 19 H 2.381709 2.662002 4.734100 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 -2.977425 -1.140546 0.003165 2 6 0 -1.649613 -1.556482 -0.000049 3 6 0 -0.594541 -0.611016 -0.003049 4 6 0 -0.899095 0.750112 -0.002128 5 6 0 -2.246400 1.161873 0.000603 6 6 0 -3.278899 0.229014 0.003219 7 1 0 0.922731 -1.830866 -0.880111 8 1 0 -3.780923 -1.874520 0.005318 9 1 0 -1.422028 -2.621418 -0.000703 10 6 0 0.791097 -1.144025 -0.008629 11 6 0 0.152878 1.834924 -0.003523 12 1 0 -2.481923 2.226038 0.000599 13 1 0 -4.315779 0.558503 0.005188 14 1 0 -0.018389 2.484389 0.900677 15 8 0 1.511849 1.437208 -0.000685 16 16 0 2.244639 -0.024970 0.003336 17 8 0 3.299731 -0.982197 0.003841 18 1 0 -0.017443 2.481645 -0.909409 19 1 0 0.918881 -1.807469 0.862173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3462846 0.6581642 0.5173341 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 337.2630313573 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000015 -0.000002 0.009656 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.417041351018E-01 A.U. after 18 cycles NFock= 17 Conv=0.43D-08 -V/T= 0.9988 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 0.001360311 -0.000062153 0.000020687 2 6 0.000561077 0.002038366 -0.000047964 3 6 0.001478079 -0.003136723 -0.001134347 4 6 0.006063393 0.003152156 0.000033552 5 6 -0.000424510 0.000804057 0.000041950 6 6 0.000423714 0.000538693 -0.000006366 7 1 0.000035521 0.002125223 0.001327872 8 1 -0.000130102 -0.000075187 0.000004265 9 1 0.000559024 0.000405261 0.000000315 10 6 -0.009821641 -0.010498470 -0.003642267 11 6 -0.017296529 0.007897733 -0.000164910 12 1 -0.000148448 -0.000131232 0.000004782 13 1 -0.000028312 0.000005620 0.000000437 14 1 0.007374303 -0.004309744 -0.004863335 15 8 -0.001165835 -0.012554229 0.000163490 16 16 -0.002020000 0.028421318 -0.000708611 17 8 0.004765379 -0.006501777 -0.000141156 18 1 0.007332075 -0.004232789 0.004868096 19 1 0.001082501 -0.003886124 0.004243508 ------------------------------------------------------------------- Cartesian Forces: Max 0.028421318 RMS 0.005801678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013246052 RMS 0.002904771 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.85D-02 DEPred=-1.58D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 8.4853D-01 1.2379D+00 Trust test= 1.17D+00 RLast= 4.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00575 0.01319 0.01420 0.01672 Eigenvalues --- 0.02026 0.02049 0.02076 0.02128 0.02132 Eigenvalues --- 0.02165 0.02490 0.03443 0.05327 0.06354 Eigenvalues --- 0.07497 0.09398 0.11415 0.11988 0.12946 Eigenvalues --- 0.13332 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.20013 0.22000 0.22277 0.22750 0.23523 Eigenvalues --- 0.24220 0.24579 0.24955 0.25357 0.31635 Eigenvalues --- 0.32254 0.32642 0.32890 0.34845 0.34877 Eigenvalues --- 0.34955 0.35056 0.36104 0.40336 0.41089 Eigenvalues --- 0.44203 0.45008 0.45987 0.46905 0.62304 Eigenvalues --- 1.03233 RFO step: Lambda=-2.35590444D-03 EMin= 2.30155696D-03 Quartic linear search produced a step of 0.29405. Iteration 1 RMS(Cart)= 0.02001015 RMS(Int)= 0.00069055 Iteration 2 RMS(Cart)= 0.00060583 RMS(Int)= 0.00041575 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00041575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62944 -0.00072 0.00050 -0.00286 -0.00236 2.62707 R2 2.65005 0.00033 0.00046 0.00015 0.00060 2.65066 R3 2.05653 0.00015 0.00010 0.00038 0.00048 2.05701 R4 2.67721 -0.00313 0.00276 -0.01238 -0.00961 2.66760 R5 2.05788 -0.00029 0.00016 -0.00128 -0.00113 2.05675 R6 2.63576 0.00402 -0.00067 0.01143 0.01083 2.64659 R7 2.80554 -0.00093 0.01399 -0.02083 -0.00677 2.79877 R8 2.66229 0.00005 -0.00002 0.00053 0.00051 2.66280 R9 2.85559 -0.00538 -0.00502 -0.01471 -0.01972 2.83588 R10 2.62956 -0.00082 -0.00037 -0.00169 -0.00207 2.62750 R11 2.05964 -0.00010 0.00003 -0.00038 -0.00035 2.05930 R12 2.05597 0.00003 0.00003 0.00007 0.00010 2.05608 R13 2.11156 -0.00234 0.00503 -0.01467 -0.00963 2.10193 R14 3.46661 0.01048 0.01831 0.03332 0.05162 3.51823 R15 2.08280 0.00581 0.01500 -0.00709 0.00791 2.09072 R16 2.12853 -0.00749 -0.00939 -0.01711 -0.02651 2.10203 R17 2.67581 -0.00471 0.00658 -0.00456 0.00196 2.67777 R18 2.12784 -0.00739 -0.00957 -0.01652 -0.02609 2.10175 R19 3.09071 -0.01325 -0.10820 -0.00432 -0.11260 2.97811 R20 2.69212 0.00792 0.00016 0.00898 0.00914 2.70126 A1 2.09103 0.00069 0.00036 0.00201 0.00238 2.09341 A2 2.09782 -0.00031 -0.00010 -0.00088 -0.00099 2.09683 A3 2.09434 -0.00037 -0.00026 -0.00113 -0.00140 2.09294 A4 2.10736 0.00047 -0.00087 0.00254 0.00169 2.10905 A5 2.08490 0.00041 -0.00035 0.00478 0.00443 2.08933 A6 2.09092 -0.00088 0.00122 -0.00732 -0.00611 2.08481 A7 2.08133 -0.00070 -0.00057 -0.00214 -0.00274 2.07859 A8 2.04371 -0.00028 0.00725 -0.01079 -0.00360 2.04011 A9 2.15814 0.00098 -0.00667 0.01293 0.00634 2.16448 A10 2.08753 0.00015 0.00128 0.00019 0.00147 2.08899 A11 2.15143 0.00119 -0.00289 0.00900 0.00615 2.15758 A12 2.04423 -0.00134 0.00161 -0.00919 -0.00761 2.03661 A13 2.11025 -0.00065 -0.00062 -0.00198 -0.00259 2.10766 A14 2.08521 0.00050 0.00081 0.00161 0.00242 2.08762 A15 2.08773 0.00015 -0.00019 0.00037 0.00018 2.08791 A16 2.08887 0.00004 0.00042 -0.00062 -0.00020 2.08867 A17 2.09514 -0.00002 -0.00005 0.00005 0.00000 2.09514 A18 2.09917 -0.00002 -0.00037 0.00058 0.00020 2.09938 A19 1.91088 0.00185 -0.00248 0.01130 0.00848 1.91936 A20 2.11822 -0.00639 -0.01791 -0.01721 -0.03513 2.08309 A21 1.89795 0.00248 0.00491 0.01073 0.01589 1.91383 A22 1.86159 0.00138 0.00721 -0.00519 0.00166 1.86325 A23 1.80549 -0.00053 -0.00095 0.00573 0.00451 1.80999 A24 1.84438 0.00196 0.01211 -0.00248 0.00974 1.85412 A25 1.88319 0.00566 0.00918 0.03606 0.04415 1.92735 A26 2.05611 -0.00248 0.00045 -0.02231 -0.02164 2.03447 A27 1.88364 0.00563 0.00871 0.03635 0.04391 1.92755 A28 1.88207 -0.00444 -0.00968 -0.03255 -0.04198 1.84010 A29 1.86676 0.00046 0.00297 0.01895 0.01902 1.88578 A30 1.88400 -0.00459 -0.01079 -0.03252 -0.04317 1.84083 A31 2.32009 0.00618 0.01124 0.02503 0.03602 2.35611 A32 1.76230 0.00054 0.01588 -0.00744 0.00830 1.77061 A33 1.74868 -0.00231 -0.01023 -0.00535 -0.01551 1.73317 A34 2.77217 0.00178 -0.00566 0.01277 0.00718 2.77935 D1 0.00019 0.00000 0.00007 -0.00033 -0.00026 -0.00007 D2 -3.14093 -0.00004 -0.00050 0.00038 -0.00015 -3.14108 D3 3.14145 0.00002 0.00025 -0.00024 0.00002 3.14147 D4 0.00033 -0.00002 -0.00033 0.00047 0.00013 0.00046 D5 -0.00045 0.00002 0.00010 0.00033 0.00045 0.00000 D6 3.14102 0.00001 -0.00008 0.00075 0.00068 -3.14149 D7 3.14147 0.00000 -0.00007 0.00023 0.00017 -3.14154 D8 -0.00024 -0.00001 -0.00025 0.00065 0.00039 0.00015 D9 0.00052 -0.00004 -0.00044 0.00023 -0.00025 0.00027 D10 -3.13988 -0.00011 -0.00130 0.00092 -0.00045 -3.14034 D11 -3.14155 0.00000 0.00014 -0.00049 -0.00035 3.14128 D12 0.00123 -0.00006 -0.00072 0.00021 -0.00056 0.00068 D13 -0.00094 0.00006 0.00062 -0.00012 0.00056 -0.00038 D14 3.14033 0.00007 0.00069 0.00022 0.00101 3.14134 D15 3.13937 0.00013 0.00157 -0.00087 0.00077 3.14014 D16 -0.00254 0.00015 0.00164 -0.00054 0.00122 -0.00131 D17 0.97240 0.00115 0.00333 0.01037 0.01368 0.98609 D18 -3.13121 -0.00049 -0.00477 -0.00071 -0.00518 -3.13638 D19 -0.98879 -0.00047 0.00313 -0.00778 -0.00467 -0.99346 D20 -2.16794 0.00108 0.00241 0.01110 0.01347 -2.15446 D21 0.01164 -0.00057 -0.00569 0.00003 -0.00538 0.00625 D22 2.15406 -0.00054 0.00221 -0.00705 -0.00488 2.14917 D23 0.00069 -0.00004 -0.00045 0.00012 -0.00037 0.00032 D24 -3.14083 -0.00001 0.00001 -0.00075 -0.00075 -3.14158 D25 -3.14061 -0.00006 -0.00052 -0.00020 -0.00079 -3.14140 D26 0.00106 -0.00003 -0.00006 -0.00107 -0.00117 -0.00012 D27 -2.13851 0.00316 0.00621 0.02981 0.03717 -2.10134 D28 -0.00415 0.00013 0.00120 0.00016 0.00146 -0.00269 D29 2.13315 -0.00313 -0.00566 -0.02924 -0.03605 2.09710 D30 1.00277 0.00318 0.00628 0.03014 0.03761 1.04039 D31 3.13713 0.00015 0.00127 0.00049 0.00190 3.13904 D32 -1.00875 -0.00312 -0.00559 -0.02891 -0.03561 -1.04436 D33 0.00002 0.00000 0.00009 -0.00022 -0.00014 -0.00012 D34 -3.14146 0.00001 0.00027 -0.00065 -0.00036 3.14137 D35 3.14154 -0.00002 -0.00037 0.00064 0.00024 -3.14141 D36 0.00007 -0.00001 -0.00019 0.00022 0.00002 0.00008 D37 -0.01215 0.00055 0.00515 0.00066 0.00572 -0.00643 D38 3.13403 0.00052 0.00528 0.00241 0.00753 3.14155 D39 2.18996 -0.00069 -0.00635 -0.00231 -0.00864 2.18132 D40 -0.94705 -0.00072 -0.00623 -0.00055 -0.00683 -0.95388 D41 -2.17967 0.00010 0.00002 0.00097 0.00122 -2.17844 D42 0.96651 0.00007 0.00014 0.00273 0.00303 0.96954 D43 0.00061 -0.00003 -0.00022 0.00062 0.00036 0.00096 D44 2.13554 0.00209 0.00440 0.00596 0.01005 2.14559 D45 -2.13651 -0.00198 -0.00327 -0.00502 -0.00798 -2.14449 D46 0.00667 -0.00025 -0.00244 -0.00088 -0.00346 0.00321 D47 3.13578 -0.00023 -0.00263 -0.00610 -0.00876 3.12701 Item Value Threshold Converged? Maximum Force 0.013246 0.000450 NO RMS Force 0.002905 0.000300 NO Maximum Displacement 0.096507 0.001800 NO RMS Displacement 0.020027 0.001200 NO Predicted change in Energy=-2.909603D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992492 -1.054707 -0.098751 2 6 0 -1.671637 -1.488215 -0.092702 3 6 0 -0.606102 -0.562289 -0.093499 4 6 0 -0.894776 0.808136 -0.100172 5 6 0 -2.236445 1.238756 -0.106423 6 6 0 -3.278682 0.318437 -0.105665 7 1 0 0.902583 -1.800617 -0.957441 8 1 0 -3.805353 -1.778682 -0.098179 9 1 0 -1.453921 -2.554593 -0.087828 10 6 0 0.765926 -1.119971 -0.088396 11 6 0 0.156769 1.878788 -0.101313 12 1 0 -2.459603 2.305381 -0.111621 13 1 0 -4.311861 0.659506 -0.110308 14 1 0 0.049660 2.529144 0.794721 15 8 0 1.505037 1.442882 -0.091780 16 16 0 2.222384 0.039708 -0.080660 17 8 0 3.281837 -0.919906 -0.077367 18 1 0 0.058310 2.518952 -1.005459 19 1 0 0.894523 -1.783837 0.787261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390188 0.000000 3 C 2.436670 1.411632 0.000000 4 C 2.805459 2.424211 1.400515 0.000000 5 C 2.414879 2.784882 2.429393 1.409095 0.000000 6 C 1.402668 2.418006 2.813985 2.433689 1.390412 7 H 4.057750 2.733491 2.134474 3.281921 4.451462 8 H 1.088524 2.153403 3.422696 3.893982 3.400952 9 H 2.148715 1.088387 2.165204 3.408922 3.873266 10 C 3.758999 2.465226 1.481046 2.544734 3.818135 11 C 4.303864 3.831429 2.557516 1.500681 2.477326 12 H 3.402107 3.874612 3.414576 2.165769 1.089732 13 H 2.163191 3.403498 3.902014 3.420330 2.154738 14 H 4.785078 4.459771 3.282669 2.157466 2.775507 15 O 5.144489 4.322336 2.911635 2.482353 3.747075 16 S 5.328508 4.183072 2.891868 3.210538 4.617309 17 O 6.275813 4.985992 3.904385 4.520039 5.925547 18 H 4.785452 4.459061 3.281335 2.157500 2.777241 19 H 4.052842 2.728902 2.125980 3.272225 4.442713 6 7 8 9 10 6 C 0.000000 7 H 4.764335 0.000000 8 H 2.162255 4.785757 0.000000 9 H 3.403582 2.622559 2.476162 0.000000 10 C 4.292805 1.112291 4.618506 2.643078 0.000000 11 C 3.773200 3.850612 5.392171 4.716924 3.060032 12 H 2.149157 5.373912 4.300093 4.962995 4.705063 13 H 1.088029 5.827543 2.490273 4.301018 5.380608 14 H 4.095825 4.748092 5.849424 5.374387 3.822169 15 O 4.914116 3.410661 6.211180 4.973455 2.667304 16 S 5.508180 2.428460 6.296068 4.499519 1.861769 17 O 6.676429 2.685337 7.139061 5.009962 2.523877 18 H 4.097245 4.401566 5.849847 5.373058 3.818833 19 H 4.757364 1.744801 4.782559 2.622029 1.106359 11 12 13 14 15 11 C 0.000000 12 H 2.650942 0.000000 13 H 4.631995 2.477855 0.000000 14 H 1.112346 2.677298 4.830888 0.000000 15 O 1.417015 4.057422 5.869439 2.020884 0.000000 16 S 2.765756 5.201465 6.563641 3.418233 1.575946 17 O 4.195153 6.585422 7.756280 4.806605 2.956348 18 H 1.112198 2.680382 4.832931 1.800230 2.021326 19 H 3.840399 5.364686 5.820823 4.394958 3.399581 16 17 18 19 16 S 0.000000 17 O 1.429444 0.000000 18 H 3.418351 4.803981 0.000000 19 H 2.416985 2.682019 4.735725 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 -2.979219 -1.122498 0.001348 2 6 0 -1.656812 -1.551288 0.000490 3 6 0 -0.594600 -0.621553 -0.000900 4 6 0 -0.888188 0.747845 -0.001084 5 6 0 -2.231400 1.173673 -0.000357 6 6 0 -3.270334 0.249628 0.000924 7 1 0 0.915060 -1.851096 -0.875618 8 1 0 -3.789483 -1.849379 0.002304 9 1 0 -1.435274 -2.616890 0.000342 10 6 0 0.779419 -1.174329 -0.003391 11 6 0 0.159517 1.822255 -0.002198 12 1 0 -2.458382 2.239504 -0.000511 13 1 0 -4.304734 0.587007 0.001692 14 1 0 0.053638 2.468733 0.896783 15 8 0 1.509359 1.391151 0.000311 16 16 0 2.231748 -0.009475 0.003121 17 8 0 3.294624 -0.965291 -0.001515 18 1 0 0.055192 2.465573 -0.903443 19 1 0 0.913853 -1.841130 0.869154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3733796 0.6617180 0.5208275 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 337.9269323632 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000061 -0.000002 0.001724 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.444333468035E-01 A.U. after 17 cycles NFock= 16 Conv=0.56D-08 -V/T= 0.9987 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 -0.001144929 0.000633739 0.000017104 2 6 -0.000976041 -0.000107495 -0.000039382 3 6 0.002084549 0.002402455 -0.000518844 4 6 0.001290258 -0.000215075 -0.000000766 5 6 0.000881076 0.000376565 0.000056825 6 6 -0.000759447 -0.001112715 0.000008135 7 1 0.000794515 0.001619084 0.000692309 8 1 -0.000193757 -0.000048322 -0.000000196 9 1 -0.000030364 -0.000433908 0.000014112 10 6 -0.003432461 -0.005286788 -0.001297672 11 6 -0.009717133 0.006711625 -0.000218033 12 1 0.000054691 -0.000069660 -0.000010743 13 1 -0.000042386 -0.000080446 -0.000009987 14 1 0.001167562 -0.000574195 -0.000134344 15 8 0.001043425 -0.002790822 0.000118483 16 16 0.004562680 0.004079755 -0.000067455 17 8 0.002089243 -0.003733042 -0.000191465 18 1 0.001120152 -0.000548039 0.000107810 19 1 0.001208369 -0.000822717 0.001474108 ------------------------------------------------------------------- Cartesian Forces: Max 0.009717133 RMS 0.002195310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005977754 RMS 0.001231020 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.73D-03 DEPred=-2.91D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-01 DXNew= 1.4270D+00 5.6809D-01 Trust test= 9.38D-01 RLast= 1.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00574 0.01322 0.01422 0.01672 Eigenvalues --- 0.02027 0.02049 0.02076 0.02128 0.02132 Eigenvalues --- 0.02165 0.02506 0.03589 0.05437 0.06335 Eigenvalues --- 0.07140 0.10726 0.11693 0.12340 0.13223 Eigenvalues --- 0.13244 0.15999 0.16000 0.16000 0.16007 Eigenvalues --- 0.19221 0.20838 0.22000 0.22624 0.23400 Eigenvalues --- 0.24311 0.24653 0.24959 0.26348 0.31483 Eigenvalues --- 0.32286 0.32642 0.33243 0.34845 0.34890 Eigenvalues --- 0.34956 0.35056 0.35862 0.40309 0.41104 Eigenvalues --- 0.44220 0.44992 0.46015 0.47031 0.65632 Eigenvalues --- 1.02539 RFO step: Lambda=-5.68332922D-04 EMin= 2.30245338D-03 Quartic linear search produced a step of 0.10876. Iteration 1 RMS(Cart)= 0.00813175 RMS(Int)= 0.00017401 Iteration 2 RMS(Cart)= 0.00010210 RMS(Int)= 0.00012116 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00012116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62707 0.00095 -0.00026 0.00219 0.00193 2.62901 R2 2.65066 -0.00094 0.00007 -0.00245 -0.00239 2.64827 R3 2.05701 0.00018 0.00005 0.00054 0.00059 2.05760 R4 2.66760 0.00216 -0.00105 0.00600 0.00495 2.67255 R5 2.05675 0.00042 -0.00012 0.00132 0.00120 2.05795 R6 2.64659 0.00139 0.00118 0.00353 0.00470 2.65129 R7 2.79877 0.00227 -0.00074 0.00812 0.00738 2.80616 R8 2.66280 0.00010 0.00006 0.00029 0.00035 2.66315 R9 2.83588 -0.00082 -0.00214 -0.00198 -0.00414 2.83174 R10 2.62750 0.00096 -0.00022 0.00200 0.00178 2.62928 R11 2.05930 -0.00008 -0.00004 -0.00023 -0.00027 2.05902 R12 2.05608 0.00002 0.00001 0.00005 0.00006 2.05614 R13 2.10193 -0.00143 -0.00105 -0.00403 -0.00507 2.09685 R14 3.51823 0.00331 0.00561 0.01457 0.02021 3.53844 R15 2.09072 0.00180 0.00086 0.00840 0.00927 2.09998 R16 2.10203 -0.00056 -0.00288 -0.00209 -0.00497 2.09706 R17 2.67777 0.00598 0.00021 0.00878 0.00899 2.68676 R18 2.10175 -0.00050 -0.00284 -0.00194 -0.00477 2.09698 R19 2.97811 0.00306 -0.01225 0.01608 0.00384 2.98195 R20 2.70126 0.00405 0.00099 0.00401 0.00501 2.70626 A1 2.09341 -0.00016 0.00026 -0.00129 -0.00104 2.09238 A2 2.09683 0.00017 -0.00011 0.00128 0.00118 2.09801 A3 2.09294 -0.00002 -0.00015 0.00001 -0.00014 2.09280 A4 2.10905 0.00084 0.00018 0.00444 0.00462 2.11367 A5 2.08933 -0.00054 0.00048 -0.00323 -0.00275 2.08658 A6 2.08481 -0.00030 -0.00066 -0.00121 -0.00187 2.08293 A7 2.07859 -0.00144 -0.00030 -0.00560 -0.00590 2.07269 A8 2.04011 -0.00062 -0.00039 -0.00309 -0.00348 2.03663 A9 2.16448 0.00205 0.00069 0.00869 0.00938 2.17386 A10 2.08899 0.00013 0.00016 0.00023 0.00039 2.08938 A11 2.15758 0.00080 0.00067 0.00510 0.00575 2.16333 A12 2.03661 -0.00094 -0.00083 -0.00532 -0.00614 2.03047 A13 2.10766 0.00070 -0.00028 0.00337 0.00308 2.11074 A14 2.08762 -0.00039 0.00026 -0.00196 -0.00169 2.08593 A15 2.08791 -0.00031 0.00002 -0.00141 -0.00139 2.08651 A16 2.08867 -0.00009 -0.00002 -0.00114 -0.00116 2.08751 A17 2.09514 -0.00005 0.00000 -0.00003 -0.00003 2.09511 A18 2.09938 0.00014 0.00002 0.00117 0.00119 2.10057 A19 1.91936 0.00088 0.00092 0.00411 0.00497 1.92432 A20 2.08309 -0.00093 -0.00382 -0.00732 -0.01113 2.07196 A21 1.91383 0.00116 0.00173 0.01194 0.01354 1.92737 A22 1.86325 -0.00076 0.00018 -0.00999 -0.00992 1.85332 A23 1.80999 0.00015 0.00049 0.00487 0.00528 1.81527 A24 1.85412 -0.00043 0.00106 -0.00243 -0.00126 1.85285 A25 1.92735 0.00151 0.00480 0.00861 0.01316 1.94051 A26 2.03447 -0.00325 -0.00235 -0.01460 -0.01692 2.01755 A27 1.92755 0.00147 0.00478 0.00855 0.01303 1.94058 A28 1.84010 0.00015 -0.00457 -0.00477 -0.00923 1.83087 A29 1.88578 0.00004 0.00207 0.00709 0.00865 1.89443 A30 1.84083 0.00013 -0.00469 -0.00448 -0.00915 1.83168 A31 2.35611 0.00336 0.00392 0.01604 0.01999 2.37610 A32 1.77061 -0.00203 0.00090 -0.00788 -0.00704 1.76356 A33 1.73317 -0.00082 -0.00169 -0.00418 -0.00600 1.72717 A34 2.77935 0.00285 0.00078 0.01175 0.01231 2.79167 D1 -0.00007 0.00000 -0.00003 0.00034 0.00030 0.00022 D2 -3.14108 -0.00003 -0.00002 -0.00070 -0.00073 3.14138 D3 3.14147 0.00001 0.00000 0.00034 0.00034 -3.14138 D4 0.00046 -0.00002 0.00001 -0.00069 -0.00068 -0.00022 D5 0.00000 0.00001 0.00005 -0.00003 0.00002 0.00002 D6 -3.14149 0.00000 0.00007 -0.00036 -0.00029 3.14141 D7 -3.14154 0.00000 0.00002 -0.00003 -0.00002 -3.14157 D8 0.00015 -0.00001 0.00004 -0.00037 -0.00033 -0.00018 D9 0.00027 -0.00002 -0.00003 -0.00075 -0.00076 -0.00050 D10 -3.14034 -0.00006 -0.00005 -0.00167 -0.00175 3.14110 D11 3.14128 0.00001 -0.00004 0.00028 0.00026 3.14153 D12 0.00068 -0.00003 -0.00006 -0.00064 -0.00073 -0.00006 D13 -0.00038 0.00003 0.00006 0.00086 0.00091 0.00053 D14 3.14134 0.00004 0.00011 0.00094 0.00102 -3.14082 D15 3.14014 0.00008 0.00008 0.00184 0.00197 -3.14107 D16 -0.00131 0.00009 0.00013 0.00192 0.00208 0.00076 D17 0.98609 0.00082 0.00149 0.01287 0.01437 1.00046 D18 -3.13638 -0.00019 -0.00056 -0.00336 -0.00394 -3.14032 D19 -0.99346 -0.00048 -0.00051 -0.00177 -0.00238 -0.99585 D20 -2.15446 0.00078 0.00147 0.01192 0.01333 -2.14113 D21 0.00625 -0.00023 -0.00059 -0.00432 -0.00498 0.00127 D22 2.14917 -0.00052 -0.00053 -0.00273 -0.00342 2.14575 D23 0.00032 -0.00002 -0.00004 -0.00057 -0.00062 -0.00030 D24 -3.14158 0.00000 -0.00008 0.00017 0.00008 -3.14150 D25 -3.14140 -0.00003 -0.00009 -0.00065 -0.00071 3.14107 D26 -0.00012 -0.00001 -0.00013 0.00009 -0.00002 -0.00013 D27 -2.10134 0.00100 0.00404 0.01029 0.01460 -2.08674 D28 -0.00269 0.00005 0.00016 0.00024 0.00049 -0.00219 D29 2.09710 -0.00096 -0.00392 -0.00948 -0.01362 2.08348 D30 1.04039 0.00101 0.00409 0.01037 0.01470 1.05509 D31 3.13904 0.00006 0.00021 0.00032 0.00059 3.13963 D32 -1.04436 -0.00095 -0.00387 -0.00941 -0.01352 -1.05788 D33 -0.00012 0.00000 -0.00002 0.00015 0.00014 0.00002 D34 3.14137 0.00001 -0.00004 0.00048 0.00045 -3.14137 D35 -3.14141 -0.00002 0.00003 -0.00059 -0.00055 3.14122 D36 0.00008 -0.00001 0.00000 -0.00025 -0.00025 -0.00017 D37 -0.00643 0.00023 0.00062 0.00419 0.00484 -0.00159 D38 3.14155 0.00022 0.00082 0.02172 0.02207 -3.11956 D39 2.18132 0.00005 -0.00094 -0.00479 -0.00551 2.17581 D40 -0.95388 0.00004 -0.00074 0.01274 0.01172 -0.94217 D41 -2.17844 -0.00028 0.00013 -0.00455 -0.00427 -2.18271 D42 0.96954 -0.00030 0.00033 0.01297 0.01296 0.98249 D43 0.00096 -0.00001 0.00004 0.00069 0.00068 0.00164 D44 2.14559 -0.00006 0.00109 -0.00137 -0.00024 2.14536 D45 -2.14449 0.00011 -0.00087 0.00263 0.00172 -2.14278 D46 0.00321 -0.00012 -0.00038 -0.00265 -0.00306 0.00015 D47 3.12701 -0.00022 -0.00095 -0.05203 -0.05336 3.07366 Item Value Threshold Converged? Maximum Force 0.005978 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.041020 0.001800 NO RMS Displacement 0.008146 0.001200 NO Predicted change in Energy=-3.205479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996291 -1.053233 -0.100273 2 6 0 -1.674023 -1.485678 -0.092008 3 6 0 -0.603200 -0.561856 -0.091017 4 6 0 -0.895560 0.810321 -0.099170 5 6 0 -2.238221 1.238407 -0.107464 6 6 0 -3.282225 0.318668 -0.108053 7 1 0 0.912456 -1.801267 -0.953497 8 1 0 -3.809482 -1.777309 -0.100720 9 1 0 -1.458009 -2.553041 -0.085780 10 6 0 0.768448 -1.130692 -0.081248 11 6 0 0.145796 1.887843 -0.100031 12 1 0 -2.461593 2.304834 -0.113868 13 1 0 -4.315437 0.659703 -0.114697 14 1 0 0.053464 2.535446 0.796381 15 8 0 1.494655 1.438511 -0.089083 16 16 0 2.228518 0.041610 -0.077385 17 8 0 3.288013 -0.921662 -0.099074 18 1 0 0.063495 2.524395 -1.005238 19 1 0 0.905355 -1.798128 0.796640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391211 0.000000 3 C 2.443036 1.414252 0.000000 4 C 2.808186 2.424390 1.403001 0.000000 5 C 2.413780 2.781940 2.431977 1.409278 0.000000 6 C 1.401404 2.417072 2.820069 2.436795 1.391353 7 H 4.070116 2.744382 2.139444 3.289253 4.458940 8 H 1.088836 2.155298 3.428945 3.897021 3.400507 9 H 2.148475 1.089021 2.166920 3.410093 3.870953 10 C 3.765584 2.468156 1.484954 2.556712 3.827973 11 C 4.303794 3.833073 2.561660 1.498491 2.470903 12 H 3.400398 3.871527 3.416440 2.164773 1.089589 13 H 2.162060 3.402975 3.908129 3.423227 2.156334 14 H 4.794123 4.465745 3.288155 2.163033 2.784074 15 O 5.135904 4.311775 2.898700 2.471407 3.738281 16 S 5.338337 4.190782 2.895339 3.217337 4.624391 17 O 6.285681 4.993993 3.907820 4.527919 5.933399 18 H 4.793817 4.464710 3.287130 2.163052 2.785258 19 H 4.072121 2.746000 2.142905 3.293901 4.463185 6 7 8 9 10 6 C 0.000000 7 H 4.775379 0.000000 8 H 2.161290 4.798385 0.000000 9 H 3.402202 2.633856 2.476169 0.000000 10 C 4.302245 1.109606 4.623412 2.642009 0.000000 11 C 3.770106 3.863380 5.392362 4.721636 3.082142 12 H 2.149029 5.380451 4.298938 4.960537 4.715620 13 H 1.088060 5.838734 2.489018 4.299704 5.390039 14 H 4.105962 4.754684 5.858924 5.381027 3.836926 15 O 4.906423 3.403281 6.202862 4.964949 2.669876 16 S 5.517789 2.428125 6.306066 4.508078 1.872462 17 O 6.686294 2.673390 7.148886 5.018595 2.528283 18 H 4.106582 4.408487 5.858563 5.379659 3.835410 19 H 4.778611 1.750154 4.799519 2.633258 1.111262 11 12 13 14 15 11 C 0.000000 12 H 2.640559 0.000000 13 H 4.627218 2.478547 0.000000 14 H 1.109716 2.684631 4.841050 0.000000 15 O 1.421773 4.050065 5.862113 2.016022 0.000000 16 S 2.783311 5.207750 6.573187 3.422506 1.577981 17 O 4.215074 6.593062 7.766171 4.818272 2.964228 18 H 1.109672 2.686786 4.842023 1.801681 2.016606 19 H 3.868764 5.385134 5.841929 4.416512 3.406994 16 17 18 19 16 S 0.000000 17 O 1.432094 0.000000 18 H 3.422346 4.805617 0.000000 19 H 2.428851 2.692128 4.758119 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 -2.980940 -1.125882 -0.000686 2 6 0 -1.656438 -1.551507 0.001998 3 6 0 -0.590398 -0.622169 0.002253 4 6 0 -0.889861 0.748497 -0.000876 5 6 0 -2.234733 1.169657 -0.003536 6 6 0 -3.273973 0.244540 -0.003464 7 1 0 0.928809 -1.851176 -0.868823 8 1 0 -3.790381 -1.854148 -0.000642 9 1 0 -1.434899 -2.617753 0.004355 10 6 0 0.784191 -1.183932 0.005875 11 6 0 0.145913 1.831386 -0.001921 12 1 0 -2.463625 2.234930 -0.006047 13 1 0 -4.308947 0.580246 -0.005738 14 1 0 0.053167 2.475853 0.896706 15 8 0 1.497101 1.389002 0.003310 16 16 0 2.238197 -0.004114 0.008475 17 8 0 3.302572 -0.961828 -0.019516 18 1 0 0.057373 2.470173 -0.904962 19 1 0 0.927406 -1.853240 0.881329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3671184 0.6600745 0.5195303 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 337.6711174877 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000006 -0.000924 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.448046316291E-01 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 0.9987 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 0.000186565 -0.000106450 -0.000009939 2 6 0.000493432 0.000813816 0.000056076 3 6 0.001510794 0.000726491 0.000195401 4 6 -0.000081894 -0.001922676 0.000007128 5 6 0.000261961 -0.000327797 -0.000031135 6 6 -0.000145628 -0.000017393 -0.000006961 7 1 0.000156091 0.000771836 0.000394272 8 1 0.000095350 -0.000068353 -0.000003002 9 1 0.000049109 -0.000074772 -0.000010960 10 6 -0.002651219 -0.001479193 0.000288270 11 6 -0.003761095 0.002405998 -0.000484575 12 1 -0.000027444 0.000035723 0.000011843 13 1 0.000056100 0.000075503 0.000008435 14 1 0.000065387 -0.000042340 0.000437462 15 8 0.002724928 -0.002540794 0.000112393 16 16 0.000719406 0.001926077 0.001207057 17 8 0.000517141 -0.001652651 -0.000719205 18 1 -0.000084351 -0.000006872 -0.000429271 19 1 -0.000084632 0.001483849 -0.001023291 ------------------------------------------------------------------- Cartesian Forces: Max 0.003761095 RMS 0.001065590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003985390 RMS 0.000632237 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.71D-04 DEPred=-3.21D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 1.4270D+00 2.6882D-01 Trust test= 1.16D+00 RLast= 8.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00575 0.01325 0.01423 0.01673 Eigenvalues --- 0.02027 0.02049 0.02076 0.02128 0.02132 Eigenvalues --- 0.02165 0.02514 0.03655 0.05528 0.05694 Eigenvalues --- 0.06889 0.10237 0.11579 0.12242 0.13160 Eigenvalues --- 0.13313 0.16000 0.16000 0.16004 0.16009 Eigenvalues --- 0.20103 0.20606 0.22001 0.22623 0.23426 Eigenvalues --- 0.24314 0.24727 0.25051 0.25661 0.31758 Eigenvalues --- 0.32299 0.32642 0.33143 0.34846 0.34882 Eigenvalues --- 0.34956 0.35056 0.38131 0.40912 0.42987 Eigenvalues --- 0.44315 0.45619 0.46066 0.48890 0.62876 Eigenvalues --- 1.01101 RFO step: Lambda=-3.20211000D-04 EMin= 2.07193870D-03 Quartic linear search produced a step of 0.22770. Iteration 1 RMS(Cart)= 0.01578411 RMS(Int)= 0.00523684 Iteration 2 RMS(Cart)= 0.00323731 RMS(Int)= 0.00084477 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00084414 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00084414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62901 -0.00035 0.00044 -0.00049 -0.00003 2.62898 R2 2.64827 -0.00016 -0.00054 -0.00072 -0.00125 2.64702 R3 2.05760 -0.00003 0.00013 0.00007 0.00021 2.05781 R4 2.67255 -0.00086 0.00113 -0.00161 -0.00047 2.67208 R5 2.05795 0.00008 0.00027 0.00053 0.00080 2.05875 R6 2.65129 -0.00148 0.00107 -0.00305 -0.00245 2.64884 R7 2.80616 -0.00217 0.00168 -0.00561 -0.00398 2.80217 R8 2.66315 -0.00019 0.00008 -0.00043 -0.00037 2.66278 R9 2.83174 0.00017 -0.00094 -0.00136 -0.00277 2.82897 R10 2.62928 -0.00011 0.00040 0.00019 0.00058 2.62986 R11 2.05902 0.00004 -0.00006 0.00007 0.00000 2.05903 R12 2.05614 -0.00003 0.00001 -0.00008 -0.00007 2.05607 R13 2.09685 -0.00076 -0.00116 -0.00387 -0.00502 2.09183 R14 3.53844 0.00009 0.00460 0.00888 0.01391 3.55235 R15 2.09998 -0.00171 0.00211 -0.00679 -0.00468 2.09530 R16 2.09706 0.00032 -0.00113 -0.00164 -0.00278 2.09428 R17 2.68676 0.00399 0.00205 0.01089 0.01295 2.69972 R18 2.09698 0.00035 -0.00109 -0.00149 -0.00257 2.09440 R19 2.98195 -0.00017 0.00088 -0.01339 -0.01214 2.96981 R20 2.70626 0.00151 0.00114 0.00325 0.00439 2.71066 A1 2.09238 -0.00021 -0.00024 -0.00097 -0.00122 2.09115 A2 2.09801 -0.00001 0.00027 -0.00024 0.00004 2.09805 A3 2.09280 0.00022 -0.00003 0.00121 0.00118 2.09398 A4 2.11367 0.00033 0.00105 0.00236 0.00340 2.11707 A5 2.08658 -0.00013 -0.00063 -0.00088 -0.00150 2.08509 A6 2.08293 -0.00020 -0.00043 -0.00149 -0.00191 2.08102 A7 2.07269 0.00005 -0.00134 -0.00139 -0.00275 2.06994 A8 2.03663 -0.00106 -0.00079 -0.00431 -0.00506 2.03157 A9 2.17386 0.00100 0.00214 0.00570 0.00781 2.18168 A10 2.08938 0.00010 0.00009 0.00035 0.00061 2.09000 A11 2.16333 -0.00013 0.00131 0.00069 0.00154 2.16487 A12 2.03047 0.00003 -0.00140 -0.00104 -0.00215 2.02832 A13 2.11074 0.00007 0.00070 0.00114 0.00176 2.11250 A14 2.08593 -0.00002 -0.00038 -0.00035 -0.00070 2.08524 A15 2.08651 -0.00006 -0.00032 -0.00079 -0.00107 2.08545 A16 2.08751 -0.00034 -0.00026 -0.00149 -0.00180 2.08571 A17 2.09511 0.00026 -0.00001 0.00131 0.00132 2.09643 A18 2.10057 0.00008 0.00027 0.00018 0.00047 2.10104 A19 1.92432 -0.00004 0.00113 0.00250 0.00373 1.92805 A20 2.07196 0.00087 -0.00253 -0.00307 -0.00466 2.06730 A21 1.92737 -0.00020 0.00308 0.00374 0.00609 1.93347 A22 1.85332 -0.00050 -0.00226 -0.00478 -0.00763 1.84569 A23 1.81527 0.00037 0.00120 0.00638 0.00762 1.82288 A24 1.85285 -0.00056 -0.00029 -0.00386 -0.00415 1.84870 A25 1.94051 0.00019 0.00300 0.00623 0.00915 1.94966 A26 2.01755 -0.00106 -0.00385 -0.01006 -0.01397 2.00358 A27 1.94058 0.00011 0.00297 0.00605 0.00884 1.94942 A28 1.83087 0.00024 -0.00210 -0.00610 -0.00805 1.82282 A29 1.89443 0.00017 0.00197 0.00702 0.00880 1.90323 A30 1.83168 0.00042 -0.00208 -0.00329 -0.00545 1.82623 A31 2.37610 0.00033 0.00455 0.01202 0.01791 2.39402 A32 1.76356 -0.00102 -0.00160 -0.00530 -0.00869 1.75487 A33 1.72717 -0.00063 -0.00137 -0.00860 -0.01412 1.71305 A34 2.79167 0.00164 0.00280 0.00808 0.00520 2.79687 D1 0.00022 0.00000 0.00007 0.00030 0.00031 0.00053 D2 3.14138 0.00001 -0.00017 0.00053 0.00033 -3.14148 D3 -3.14138 0.00000 0.00008 0.00009 0.00013 -3.14124 D4 -0.00022 0.00001 -0.00016 0.00032 0.00015 -0.00007 D5 0.00002 0.00000 0.00000 0.00034 0.00032 0.00034 D6 3.14141 0.00001 -0.00006 0.00002 -0.00002 3.14139 D7 -3.14157 0.00000 -0.00001 0.00055 0.00050 -3.14107 D8 -0.00018 0.00001 -0.00007 0.00023 0.00016 -0.00002 D9 -0.00050 0.00000 -0.00017 -0.00072 -0.00079 -0.00129 D10 3.14110 0.00001 -0.00040 0.00119 0.00069 -3.14140 D11 3.14153 -0.00001 0.00006 -0.00095 -0.00081 3.14073 D12 -0.00006 0.00000 -0.00017 0.00097 0.00067 0.00061 D13 0.00053 0.00000 0.00021 0.00051 0.00064 0.00117 D14 -3.14082 0.00001 0.00023 0.00243 0.00245 -3.13838 D15 -3.14107 -0.00001 0.00045 -0.00157 -0.00097 3.14115 D16 0.00076 -0.00001 0.00047 0.00035 0.00084 0.00160 D17 1.00046 0.00014 0.00327 0.01218 0.01516 1.01562 D18 -3.14032 0.00010 -0.00090 0.00533 0.00422 -3.13610 D19 -0.99585 -0.00017 -0.00054 0.00086 0.00016 -0.99569 D20 -2.14113 0.00015 0.00303 0.01422 0.01674 -2.12439 D21 0.00127 0.00011 -0.00113 0.00737 0.00580 0.00708 D22 2.14575 -0.00016 -0.00078 0.00290 0.00174 2.14749 D23 -0.00030 0.00000 -0.00014 0.00011 -0.00003 -0.00032 D24 -3.14150 0.00000 0.00002 0.00002 0.00002 -3.14148 D25 3.14107 -0.00001 -0.00016 -0.00166 -0.00169 3.13938 D26 -0.00013 -0.00001 0.00000 -0.00175 -0.00165 -0.00178 D27 -2.08674 0.00023 0.00332 0.00558 0.00913 -2.07761 D28 -0.00219 -0.00007 0.00011 -0.00488 -0.00445 -0.00664 D29 2.08348 -0.00018 -0.00310 -0.01178 -0.01487 2.06862 D30 1.05509 0.00024 0.00335 0.00744 0.01087 1.06596 D31 3.13963 -0.00006 0.00014 -0.00302 -0.00270 3.13693 D32 -1.05788 -0.00018 -0.00308 -0.00992 -0.01312 -1.07100 D33 0.00002 0.00000 0.00003 -0.00055 -0.00047 -0.00045 D34 -3.14137 0.00000 0.00010 -0.00023 -0.00012 -3.14150 D35 3.14122 0.00000 -0.00013 -0.00045 -0.00051 3.14071 D36 -0.00017 0.00000 -0.00006 -0.00014 -0.00017 -0.00034 D37 -0.00159 -0.00012 0.00110 -0.00913 -0.00750 -0.00908 D38 -3.11956 0.00000 0.00502 0.07753 0.08051 -3.03905 D39 2.17581 0.00003 -0.00125 -0.01214 -0.01240 2.16341 D40 -0.94217 0.00015 0.00267 0.07451 0.07561 -0.86656 D41 -2.18271 0.00001 -0.00097 -0.00858 -0.00874 -2.19145 D42 0.98249 0.00012 0.00295 0.07807 0.07927 1.06177 D43 0.00164 0.00002 0.00015 0.00044 0.00042 0.00206 D44 2.14536 -0.00022 -0.00005 -0.00245 -0.00243 2.14292 D45 -2.14278 0.00024 0.00039 0.00149 0.00184 -2.14094 D46 0.00015 0.00006 -0.00070 0.00590 0.00498 0.00513 D47 3.07366 -0.00059 -0.01215 -0.24589 -0.25931 2.81435 Item Value Threshold Converged? Maximum Force 0.003985 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.151930 0.001800 NO RMS Displacement 0.018582 0.001200 NO Predicted change in Energy=-1.709422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995003 -1.053668 -0.103449 2 6 0 -1.671353 -1.481592 -0.087248 3 6 0 -0.600732 -0.557934 -0.081975 4 6 0 -0.896525 0.812143 -0.095041 5 6 0 -2.239844 1.237276 -0.111541 6 6 0 -3.283725 0.316942 -0.115507 7 1 0 0.919754 -1.792131 -0.940509 8 1 0 -3.805830 -1.780546 -0.106946 9 1 0 -1.453267 -2.548944 -0.078029 10 6 0 0.766007 -1.132874 -0.064678 11 6 0 0.139207 1.893041 -0.095269 12 1 0 -2.464703 2.303363 -0.121759 13 1 0 -4.317138 0.657070 -0.128384 14 1 0 0.054811 2.541809 0.799264 15 8 0 1.490013 1.428524 -0.072291 16 16 0 2.232181 0.043471 -0.047841 17 8 0 3.276384 -0.931142 -0.179471 18 1 0 0.074797 2.521962 -1.005576 19 1 0 0.901121 -1.799898 0.810665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391197 0.000000 3 C 2.445148 1.414002 0.000000 4 C 2.808012 2.421082 1.401704 0.000000 5 C 2.412209 2.777771 2.431119 1.409083 0.000000 6 C 1.400742 2.415630 2.822230 2.438107 1.391659 7 H 4.070788 2.745600 2.138270 3.285716 4.455059 8 H 1.088946 2.155401 3.430460 3.896951 3.399938 9 H 2.147893 1.089443 2.165860 3.406927 3.867206 10 C 3.762044 2.462283 1.482845 2.558911 3.828178 11 C 4.301910 3.829665 2.560266 1.497024 2.467828 12 H 3.398708 3.867361 3.415113 2.164171 1.089591 13 H 2.162242 3.402315 3.910252 3.424289 2.156867 14 H 4.800386 4.466911 3.288574 2.167156 2.792277 15 O 5.126169 4.296886 2.883977 2.464956 3.734963 16 S 5.341372 4.191056 2.896247 3.222094 4.629064 17 O 6.273044 4.979117 3.896257 4.523200 5.927514 18 H 4.798191 4.463273 3.285596 2.167031 2.794152 19 H 4.070902 2.743208 2.143558 3.297665 4.465484 6 7 8 9 10 6 C 0.000000 7 H 4.774730 0.000000 8 H 2.161509 4.798552 0.000000 9 H 3.400777 2.635880 2.475040 0.000000 10 C 4.301730 1.106950 4.617679 2.632605 0.000000 11 C 3.768416 3.860593 5.390611 4.718845 3.090303 12 H 2.148652 5.375684 4.298506 4.956794 4.716829 13 H 1.088024 5.838080 2.490757 4.299166 5.389465 14 H 4.114931 4.749523 5.865877 5.381422 3.841287 15 O 4.901637 3.384024 6.192356 4.948048 2.661767 16 S 5.523095 2.426676 6.307782 4.506002 1.879824 17 O 6.678086 2.621867 7.133337 4.999717 2.521084 18 H 4.115095 4.396543 5.863308 5.376747 3.836781 19 H 4.780349 1.751290 4.795599 2.625641 1.108784 11 12 13 14 15 11 C 0.000000 12 H 2.636174 0.000000 13 H 4.624687 2.478274 0.000000 14 H 1.108247 2.693156 4.850434 0.000000 15 O 1.428629 4.050626 5.858438 2.014650 0.000000 16 S 2.793510 5.212802 6.578494 3.420558 1.571554 17 O 4.221964 6.589798 7.758003 4.837132 2.961526 18 H 1.108309 2.697773 4.851431 1.805060 2.017290 19 H 3.878019 5.388408 5.843692 4.423436 3.398399 16 17 18 19 16 S 0.000000 17 O 1.434419 0.000000 18 H 3.422642 4.780851 0.000000 19 H 2.430383 2.716060 4.760254 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 -2.977139 -1.129515 -0.003536 2 6 0 -1.650720 -1.548841 0.010888 3 6 0 -0.586086 -0.618274 0.012216 4 6 0 -0.890759 0.749833 -0.002971 5 6 0 -2.236830 1.166241 -0.017650 6 6 0 -3.274742 0.239174 -0.017730 7 1 0 0.940657 -1.844323 -0.846889 8 1 0 -3.783253 -1.861624 -0.003990 9 1 0 -1.425718 -2.614741 0.021783 10 6 0 0.784374 -1.184333 0.027941 11 6 0 0.137958 1.837401 -0.007386 12 1 0 -2.468599 2.230831 -0.029529 13 1 0 -4.310357 0.572589 -0.029232 14 1 0 0.051128 2.487386 0.886029 15 8 0 1.491782 1.381671 0.013833 16 16 0 2.242940 0.001495 0.039550 17 8 0 3.293163 -0.966608 -0.092224 18 1 0 0.067691 2.464081 -0.918804 19 1 0 0.925521 -1.848728 0.904331 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3658006 0.6607366 0.5201037 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 337.7724362073 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000040 -0.000452 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.452786903756E-01 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 0.9987 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 0.000362723 -0.000569597 -0.000006250 2 6 -0.000176804 -0.000261245 0.000138540 3 6 0.000272497 -0.000442882 0.000304556 4 6 -0.000956063 -0.000266386 -0.000105457 5 6 -0.000523777 -0.000135072 0.000019000 6 6 0.000086951 0.000652252 -0.000013552 7 1 -0.000092797 -0.000462619 -0.000348251 8 1 0.000127184 -0.000012167 -0.000004861 9 1 -0.000025380 -0.000046551 -0.000015390 10 6 0.000147779 0.001603748 0.000178528 11 6 0.001313235 -0.000906577 -0.002181457 12 1 -0.000035125 0.000089064 0.000011271 13 1 0.000083993 0.000073366 0.000008059 14 1 -0.000244867 0.000125145 0.000526272 15 8 0.001541606 0.001630086 0.000621521 16 16 -0.001453738 -0.002599278 0.004808705 17 8 0.000624855 0.000294378 -0.003031792 18 1 -0.000905829 0.000279564 -0.000416223 19 1 -0.000146443 0.000954773 -0.000493219 ------------------------------------------------------------------- Cartesian Forces: Max 0.004808705 RMS 0.001048467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002023682 RMS 0.000526285 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.74D-04 DEPred=-1.71D-04 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 1.4270D+00 8.9681D-01 Trust test= 2.77D+00 RLast= 2.99D-01 DXMaxT set to 8.97D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- -0.02099 0.00576 0.01326 0.01400 0.01673 Eigenvalues --- 0.02023 0.02043 0.02072 0.02110 0.02128 Eigenvalues --- 0.02132 0.02166 0.02625 0.03643 0.05557 Eigenvalues --- 0.06688 0.07890 0.10684 0.11457 0.12070 Eigenvalues --- 0.13061 0.15868 0.15999 0.16000 0.16002 Eigenvalues --- 0.16823 0.17416 0.20467 0.22000 0.22572 Eigenvalues --- 0.23525 0.24300 0.24576 0.24774 0.29175 Eigenvalues --- 0.31865 0.32294 0.32641 0.33038 0.34845 Eigenvalues --- 0.34880 0.34955 0.35055 0.39471 0.40970 Eigenvalues --- 0.44012 0.44475 0.45991 0.46799 0.58239 Eigenvalues --- 1.00856 Use linear search instead of GDIIS. RFO step: Lambda=-2.14710505D-02 EMin=-2.09907413D-02 I= 1 Eig= -2.10D-02 Dot1= -1.92D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.92D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.27D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05106563 RMS(Int)= 0.02631278 Iteration 2 RMS(Cart)= 0.01824237 RMS(Int)= 0.00776397 Iteration 3 RMS(Cart)= 0.00435291 RMS(Int)= 0.00628938 Iteration 4 RMS(Cart)= 0.00028310 RMS(Int)= 0.00628611 Iteration 5 RMS(Cart)= 0.00001050 RMS(Int)= 0.00628611 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00628611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62898 -0.00032 0.00000 0.00615 0.00629 2.63527 R2 2.64702 0.00067 0.00000 0.01241 0.01250 2.65952 R3 2.05781 -0.00009 0.00000 -0.00034 -0.00034 2.05747 R4 2.67208 0.00003 0.00000 0.03207 0.03213 2.70420 R5 2.05875 0.00004 0.00000 -0.00090 -0.00090 2.05785 R6 2.64884 -0.00026 0.00000 0.05049 0.04725 2.69609 R7 2.80217 -0.00088 0.00000 0.06519 0.06461 2.86678 R8 2.66278 0.00025 0.00000 0.01095 0.01081 2.67359 R9 2.82897 0.00094 0.00000 0.00888 0.00595 2.83492 R10 2.62986 -0.00027 0.00000 -0.00103 -0.00109 2.62877 R11 2.05903 0.00009 0.00000 0.00031 0.00031 2.05934 R12 2.05607 -0.00006 0.00000 -0.00018 -0.00018 2.05589 R13 2.09183 0.00054 0.00000 0.03210 0.03210 2.12394 R14 3.55235 -0.00111 0.00000 -0.02341 -0.02050 3.53185 R15 2.09530 -0.00098 0.00000 0.08053 0.08053 2.17583 R16 2.09428 0.00052 0.00000 -0.00336 -0.00336 2.09093 R17 2.69972 0.00099 0.00000 -0.07505 -0.07506 2.62466 R18 2.09440 0.00055 0.00000 -0.00317 -0.00317 2.09123 R19 2.96981 0.00084 0.00000 0.13434 0.13696 3.10677 R20 2.71066 0.00053 0.00000 -0.00754 -0.00754 2.70312 A1 2.09115 0.00004 0.00000 0.01057 0.01048 2.10164 A2 2.09805 -0.00012 0.00000 -0.00006 -0.00002 2.09803 A3 2.09398 0.00008 0.00000 -0.01051 -0.01047 2.08351 A4 2.11707 -0.00024 0.00000 -0.01700 -0.01712 2.09996 A5 2.08509 0.00008 0.00000 0.00479 0.00485 2.08993 A6 2.08102 0.00015 0.00000 0.01221 0.01227 2.09329 A7 2.06994 0.00032 0.00000 0.00129 0.00127 2.07120 A8 2.03157 -0.00004 0.00000 0.03481 0.03537 2.06695 A9 2.18168 -0.00028 0.00000 -0.03611 -0.03672 2.14496 A10 2.09000 -0.00001 0.00000 -0.00079 0.00023 2.09022 A11 2.16487 -0.00037 0.00000 -0.00044 -0.00333 2.16154 A12 2.02832 0.00039 0.00000 0.00124 0.00310 2.03142 A13 2.11250 -0.00016 0.00000 -0.00872 -0.00924 2.10326 A14 2.08524 0.00010 0.00000 0.00313 0.00339 2.08863 A15 2.08545 0.00006 0.00000 0.00559 0.00585 2.09130 A16 2.08571 0.00005 0.00000 0.01464 0.01436 2.10007 A17 2.09643 0.00007 0.00000 -0.01053 -0.01039 2.08604 A18 2.10104 -0.00012 0.00000 -0.00411 -0.00397 2.09708 A19 1.92805 -0.00052 0.00000 -0.02084 -0.02863 1.89942 A20 2.06730 0.00100 0.00000 0.01163 0.01826 2.08556 A21 1.93347 -0.00020 0.00000 0.00217 0.00558 1.93905 A22 1.84569 0.00012 0.00000 0.03705 0.03737 1.88306 A23 1.82288 0.00021 0.00000 -0.03142 -0.03080 1.79209 A24 1.84870 -0.00068 0.00000 -0.00263 -0.00717 1.84153 A25 1.94966 -0.00060 0.00000 -0.03022 -0.03249 1.91717 A26 2.00358 0.00089 0.00000 0.06714 0.06667 2.07025 A27 1.94942 -0.00071 0.00000 -0.01815 -0.01797 1.93145 A28 1.82282 -0.00029 0.00000 -0.02165 -0.02253 1.80029 A29 1.90323 0.00022 0.00000 -0.02609 -0.02690 1.87633 A30 1.82623 0.00058 0.00000 0.02917 0.02987 1.85610 A31 2.39402 -0.00167 0.00000 -0.07467 -0.06458 2.32943 A32 1.75487 0.00042 0.00000 0.03210 0.01800 1.77287 A33 1.71305 0.00130 0.00000 0.06540 0.02915 1.74220 A34 2.79687 -0.00202 0.00000 -0.15064 -0.14352 2.65335 D1 0.00053 0.00000 0.00000 0.00124 0.00190 0.00244 D2 -3.14148 0.00001 0.00000 0.00020 0.00092 -3.14056 D3 -3.14124 0.00000 0.00000 0.00085 0.00111 -3.14013 D4 -0.00007 0.00001 0.00000 -0.00019 0.00013 0.00005 D5 0.00034 0.00001 0.00000 0.00054 0.00061 0.00095 D6 3.14139 0.00001 0.00000 -0.00042 -0.00070 3.14070 D7 -3.14107 0.00001 0.00000 0.00093 0.00140 -3.13967 D8 -0.00002 0.00001 0.00000 -0.00003 0.00009 0.00007 D9 -0.00129 -0.00003 0.00000 -0.00457 -0.00554 -0.00683 D10 -3.14140 0.00004 0.00000 0.00413 0.00624 -3.13516 D11 3.14073 -0.00004 0.00000 -0.00353 -0.00455 3.13617 D12 0.00061 0.00003 0.00000 0.00517 0.00723 0.00784 D13 0.00117 0.00004 0.00000 0.00612 0.00674 0.00791 D14 -3.13838 0.00003 0.00000 -0.00107 0.00021 -3.13817 D15 3.14115 -0.00004 0.00000 -0.00333 -0.00553 3.13562 D16 0.00160 -0.00005 0.00000 -0.01052 -0.01206 -0.01046 D17 1.01562 -0.00010 0.00000 -0.01109 -0.00931 1.00631 D18 -3.13610 0.00040 0.00000 0.03089 0.03140 -3.10470 D19 -0.99569 0.00007 0.00000 0.03843 0.04126 -0.95443 D20 -2.12439 -0.00002 0.00000 -0.00180 0.00297 -2.12143 D21 0.00708 0.00047 0.00000 0.04017 0.04367 0.05075 D22 2.14749 0.00015 0.00000 0.04772 0.05354 2.20103 D23 -0.00032 -0.00002 0.00000 -0.00449 -0.00438 -0.00470 D24 -3.14148 -0.00002 0.00000 -0.00237 -0.00230 3.13940 D25 3.13938 -0.00001 0.00000 0.00215 0.00167 3.14105 D26 -0.00178 -0.00001 0.00000 0.00427 0.00375 0.00197 D27 -2.07761 -0.00017 0.00000 -0.02529 -0.02512 -2.10274 D28 -0.00664 -0.00037 0.00000 -0.02868 -0.03326 -0.03990 D29 2.06862 0.00049 0.00000 0.04361 0.04277 2.11138 D30 1.06596 -0.00018 0.00000 -0.03224 -0.03145 1.03451 D31 3.13693 -0.00037 0.00000 -0.03564 -0.03959 3.09735 D32 -1.07100 0.00048 0.00000 0.03665 0.03644 -1.03456 D33 -0.00045 0.00000 0.00000 0.00109 0.00064 0.00019 D34 -3.14150 0.00000 0.00000 0.00205 0.00196 -3.13954 D35 3.14071 -0.00001 0.00000 -0.00104 -0.00144 3.13927 D36 -0.00034 0.00000 0.00000 -0.00007 -0.00012 -0.00046 D37 -0.00908 -0.00043 0.00000 -0.02819 -0.02994 -0.03902 D38 -3.03905 0.00079 0.00000 0.15396 0.17481 -2.86424 D39 2.16341 -0.00031 0.00000 -0.01634 -0.02241 2.14101 D40 -0.86656 0.00091 0.00000 0.16580 0.18234 -0.68422 D41 -2.19145 -0.00030 0.00000 -0.03732 -0.04473 -2.23618 D42 1.06177 0.00092 0.00000 0.14482 0.16002 1.22178 D43 0.00206 0.00037 0.00000 0.04107 0.04755 0.04961 D44 2.14292 -0.00006 0.00000 0.02811 0.02973 2.17266 D45 -2.14094 0.00030 0.00000 0.00214 0.00231 -2.13863 D46 0.00513 0.00001 0.00000 -0.01258 -0.01550 -0.01037 D47 2.81435 -0.00173 0.00000 -0.42545 -0.39537 2.41897 Item Value Threshold Converged? Maximum Force 0.002024 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.315727 0.001800 NO RMS Displacement 0.052442 0.001200 NO Predicted change in Energy=-5.347914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.017567 -1.049151 -0.105765 2 6 0 -1.703076 -1.513751 -0.074707 3 6 0 -0.610373 -0.589806 -0.065115 4 6 0 -0.895413 0.807786 -0.096460 5 6 0 -2.238999 1.250006 -0.126312 6 6 0 -3.284529 0.332423 -0.130972 7 1 0 0.946330 -1.811062 -0.931384 8 1 0 -3.847613 -1.753706 -0.111645 9 1 0 -1.509016 -2.585133 -0.056374 10 6 0 0.802275 -1.142237 -0.039667 11 6 0 0.158206 1.875685 -0.094599 12 1 0 -2.455050 2.317906 -0.148161 13 1 0 -4.315534 0.678826 -0.155916 14 1 0 0.028208 2.530099 0.788078 15 8 0 1.491298 1.494760 -0.011918 16 16 0 2.250316 0.037131 0.033393 17 8 0 3.306538 -0.849530 -0.346547 18 1 0 0.071320 2.511573 -0.996113 19 1 0 0.948835 -1.864946 0.844602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394527 0.000000 3 C 2.450967 1.431002 0.000000 4 C 2.819901 2.458114 1.426707 0.000000 5 C 2.427491 2.815711 2.457860 1.414805 0.000000 6 C 1.407356 2.431567 2.829480 2.436193 1.391084 7 H 4.120029 2.800293 2.159910 3.308697 4.490501 8 H 1.088764 2.158236 3.440429 3.908575 3.407366 9 H 2.153464 1.088969 2.188370 3.448190 3.904620 10 C 3.821548 2.532989 1.517037 2.586109 3.870359 11 C 4.317445 3.866917 2.582678 1.500175 2.477715 12 H 3.413986 3.905440 3.444492 2.171544 1.089756 13 H 2.161744 3.411587 3.917384 3.423068 2.153862 14 H 4.784008 4.482685 3.296897 2.145192 2.759524 15 O 5.177853 4.388520 2.960619 2.485050 3.740068 16 S 5.380518 4.248086 2.930238 3.241355 4.653012 17 O 6.331835 5.060762 3.935587 4.523895 5.933762 18 H 4.797155 4.494519 3.309080 2.155652 2.772305 19 H 4.159455 2.828621 2.210134 3.380879 4.561565 6 7 8 9 10 6 C 0.000000 7 H 4.809923 0.000000 8 H 2.160873 4.863862 0.000000 9 H 3.416159 2.719109 2.482612 0.000000 10 C 4.345679 1.123938 4.690472 2.724756 0.000000 11 C 3.772984 3.861793 5.405493 4.762351 3.086372 12 H 2.151854 5.406589 4.303324 4.994317 4.753370 13 H 1.087928 5.872658 2.477524 4.305796 5.433393 14 H 4.080278 4.758695 5.846578 5.407564 3.843227 15 O 4.916679 3.474315 6.250316 5.064523 2.725670 16 S 5.545154 2.459063 6.357112 4.584420 1.868976 17 O 6.699676 2.614796 7.214886 5.126994 2.539918 18 H 4.093762 4.410782 5.859430 5.418208 3.847000 19 H 4.868423 1.776805 4.892105 2.715042 1.151399 11 12 13 14 15 11 C 0.000000 12 H 2.650950 0.000000 13 H 4.631478 2.479526 0.000000 14 H 1.106470 2.662356 4.815229 0.000000 15 O 1.388911 4.033584 5.865645 1.962792 0.000000 16 S 2.788115 5.232147 6.599849 3.423770 1.644033 17 O 4.171602 6.577834 7.776130 4.843213 2.983751 18 H 1.106630 2.671905 4.827979 1.784808 2.004716 19 H 3.936942 5.483453 5.931727 4.490787 3.509347 16 17 18 19 16 S 0.000000 17 O 1.430429 0.000000 18 H 3.454094 4.710157 0.000000 19 H 2.443320 2.829959 4.828268 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 -3.015049 -1.105003 -0.003113 2 6 0 -1.701734 -1.572724 0.030758 3 6 0 -0.606584 -0.651634 0.028338 4 6 0 -0.887994 0.746283 -0.017821 5 6 0 -2.230459 1.191716 -0.050190 6 6 0 -3.278412 0.276916 -0.042990 7 1 0 0.945368 -1.886430 -0.827194 8 1 0 -3.846958 -1.807374 0.000162 9 1 0 -1.510467 -2.644352 0.060490 10 6 0 0.804645 -1.207502 0.057391 11 6 0 0.168439 1.811337 -0.029480 12 1 0 -2.443733 2.259883 -0.083360 13 1 0 -4.308542 0.625762 -0.069942 14 1 0 0.041719 2.475720 0.846199 15 8 0 1.500665 1.427802 0.055062 16 16 0 2.255917 -0.031253 0.115022 17 8 0 3.309127 -0.924824 -0.257009 18 1 0 0.081643 2.437545 -0.937753 19 1 0 0.950854 -1.920872 0.949268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3237065 0.6509006 0.5135063 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 336.0878805336 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001038 0.000043 0.002608 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.432146768966E-01 A.U. after 18 cycles NFock= 17 Conv=0.70D-08 -V/T= 0.9987 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 0.003971230 0.004030227 -0.000048834 2 6 0.012653317 0.015502510 0.000593038 3 6 0.004940454 0.006476751 0.000915640 4 6 0.000217954 -0.025010172 0.000243518 5 6 0.007112443 -0.006038827 -0.000035923 6 6 0.001190238 -0.004752806 0.000047113 7 1 -0.000282838 0.006129247 0.006221291 8 1 0.000456796 -0.000269530 0.000002832 9 1 0.001068161 0.001771709 -0.000001714 10 6 -0.019682489 -0.008892727 0.005162095 11 6 -0.019640391 0.006020076 -0.003531557 12 1 0.000243654 -0.000548417 0.000043904 13 1 -0.000174130 0.000121782 0.000049777 14 1 -0.002083353 0.003858425 0.004514539 15 8 0.026408377 -0.022667532 -0.001777207 16 16 -0.013826951 0.009738517 0.017592937 17 8 0.002620323 -0.001763693 -0.011058994 18 1 -0.000581538 0.000900887 -0.003893582 19 1 -0.004611256 0.015393574 -0.015038874 ------------------------------------------------------------------- Cartesian Forces: Max 0.026408377 RMS 0.009107629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028727342 RMS 0.006342868 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 8 7 ITU= 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.78704. Iteration 1 RMS(Cart)= 0.03773387 RMS(Int)= 0.00853783 Iteration 2 RMS(Cart)= 0.00568044 RMS(Int)= 0.00099043 Iteration 3 RMS(Cart)= 0.00018395 RMS(Int)= 0.00097981 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00097981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 -0.00664 -0.00495 0.00000 -0.00497 2.63030 R2 2.65952 -0.00881 -0.00984 0.00000 -0.00985 2.64967 R3 2.05747 -0.00017 0.00027 0.00000 0.00027 2.05774 R4 2.70420 -0.02239 -0.02528 0.00000 -0.02530 2.67891 R5 2.05785 -0.00155 0.00071 0.00000 0.00071 2.05856 R6 2.69609 -0.02536 -0.03719 0.00000 -0.03669 2.65939 R7 2.86678 -0.02873 -0.05085 0.00000 -0.05077 2.81602 R8 2.67359 -0.00792 -0.00851 0.00000 -0.00849 2.66511 R9 2.83492 -0.00060 -0.00469 0.00000 -0.00423 2.83069 R10 2.62877 -0.00290 0.00086 0.00000 0.00087 2.62963 R11 2.05934 -0.00059 -0.00024 0.00000 -0.00024 2.05910 R12 2.05589 0.00020 0.00014 0.00000 0.00014 2.05603 R13 2.12394 -0.00862 -0.02527 0.00000 -0.02527 2.09867 R14 3.53185 -0.00686 0.01613 0.00000 0.01570 3.54756 R15 2.17583 -0.02180 -0.06338 0.00000 -0.06338 2.11245 R16 2.09093 0.00613 0.00264 0.00000 0.00264 2.09357 R17 2.62466 0.02067 0.05907 0.00000 0.05904 2.68370 R18 2.09123 0.00374 0.00250 0.00000 0.00250 2.09372 R19 3.10677 -0.01600 -0.10780 0.00000 -0.10819 2.99858 R20 2.70312 0.00597 0.00593 0.00000 0.00593 2.70905 A1 2.10164 -0.00301 -0.00825 0.00000 -0.00824 2.09340 A2 2.09803 0.00099 0.00001 0.00000 0.00001 2.09804 A3 2.08351 0.00202 0.00824 0.00000 0.00823 2.09175 A4 2.09996 0.00356 0.01347 0.00000 0.01349 2.11344 A5 2.08993 -0.00037 -0.00382 0.00000 -0.00382 2.08611 A6 2.09329 -0.00319 -0.00966 0.00000 -0.00966 2.08363 A7 2.07120 0.00380 -0.00100 0.00000 -0.00099 2.07022 A8 2.06695 -0.01084 -0.02784 0.00000 -0.02791 2.03904 A9 2.14496 0.00703 0.02890 0.00000 0.02897 2.17392 A10 2.09022 -0.00011 -0.00018 0.00000 -0.00034 2.08989 A11 2.16154 0.00143 0.00262 0.00000 0.00307 2.16461 A12 2.03142 -0.00132 -0.00244 0.00000 -0.00272 2.02869 A13 2.10326 0.00059 0.00727 0.00000 0.00735 2.11061 A14 2.08863 -0.00043 -0.00267 0.00000 -0.00271 2.08592 A15 2.09130 -0.00016 -0.00460 0.00000 -0.00464 2.08665 A16 2.10007 -0.00483 -0.01130 0.00000 -0.01125 2.08881 A17 2.08604 0.00248 0.00818 0.00000 0.00815 2.09420 A18 2.09708 0.00235 0.00312 0.00000 0.00310 2.10018 A19 1.89942 -0.00105 0.02254 0.00000 0.02385 1.92327 A20 2.08556 0.00354 -0.01437 0.00000 -0.01534 2.07023 A21 1.93905 -0.00203 -0.00439 0.00000 -0.00505 1.93400 A22 1.88306 -0.00103 -0.02941 0.00000 -0.02961 1.85346 A23 1.79209 0.00169 0.02424 0.00000 0.02416 1.81624 A24 1.84153 -0.00130 0.00564 0.00000 0.00644 1.84797 A25 1.91717 0.00129 0.02557 0.00000 0.02586 1.94303 A26 2.07025 -0.00713 -0.05247 0.00000 -0.05242 2.01783 A27 1.93145 0.00040 0.01414 0.00000 0.01423 1.94568 A28 1.80029 0.00318 0.01773 0.00000 0.01791 1.81821 A29 1.87633 0.00011 0.02117 0.00000 0.02130 1.89763 A30 1.85610 0.00281 -0.02351 0.00000 -0.02365 1.83245 A31 2.32943 -0.00371 0.05083 0.00000 0.04935 2.37878 A32 1.77287 -0.00123 -0.01416 0.00000 -0.01204 1.76082 A33 1.74220 0.00267 -0.02294 0.00000 -0.01796 1.72424 A34 2.65335 -0.00508 0.11296 0.00000 0.11345 2.76680 D1 0.00244 0.00013 -0.00150 0.00000 -0.00162 0.00081 D2 -3.14056 0.00015 -0.00073 0.00000 -0.00085 -3.14141 D3 -3.14013 0.00004 -0.00087 0.00000 -0.00093 -3.14106 D4 0.00005 0.00006 -0.00010 0.00000 -0.00015 -0.00010 D5 0.00095 0.00001 -0.00048 0.00000 -0.00050 0.00045 D6 3.14070 -0.00008 0.00055 0.00000 0.00060 3.14130 D7 -3.13967 0.00010 -0.00110 0.00000 -0.00119 -3.14086 D8 0.00007 0.00002 -0.00007 0.00000 -0.00009 -0.00001 D9 -0.00683 -0.00016 0.00436 0.00000 0.00454 -0.00228 D10 -3.13516 0.00042 -0.00491 0.00000 -0.00527 -3.14042 D11 3.13617 -0.00018 0.00358 0.00000 0.00377 3.13994 D12 0.00784 0.00039 -0.00569 0.00000 -0.00604 0.00180 D13 0.00791 -0.00001 -0.00531 0.00000 -0.00543 0.00249 D14 -3.13817 0.00062 -0.00017 0.00000 -0.00048 -3.13864 D15 3.13562 -0.00075 0.00435 0.00000 0.00472 3.14034 D16 -0.01046 -0.00012 0.00950 0.00000 0.00967 -0.00079 D17 1.00631 0.00082 0.00733 0.00000 0.00698 1.01328 D18 -3.10470 0.00125 -0.02471 0.00000 -0.02492 -3.12961 D19 -0.95443 0.00046 -0.03248 0.00000 -0.03298 -0.98741 D20 -2.12143 0.00146 -0.00233 0.00000 -0.00320 -2.12463 D21 0.05075 0.00188 -0.03437 0.00000 -0.03509 0.01566 D22 2.20103 0.00109 -0.04214 0.00000 -0.04316 2.15787 D23 -0.00470 0.00018 0.00344 0.00000 0.00342 -0.00128 D24 3.13940 0.00016 0.00181 0.00000 0.00178 3.14118 D25 3.14105 -0.00041 -0.00132 0.00000 -0.00117 3.13988 D26 0.00197 -0.00043 -0.00295 0.00000 -0.00281 -0.00084 D27 -2.10274 -0.00068 0.01977 0.00000 0.01985 -2.08289 D28 -0.03990 -0.00038 0.02617 0.00000 0.02701 -0.01289 D29 2.11138 -0.00186 -0.03366 0.00000 -0.03343 2.07796 D30 1.03451 -0.00007 0.02476 0.00000 0.02464 1.05915 D31 3.09735 0.00024 0.03116 0.00000 0.03180 3.12915 D32 -1.03456 -0.00125 -0.02868 0.00000 -0.02863 -1.06319 D33 0.00019 -0.00017 -0.00051 0.00000 -0.00041 -0.00022 D34 -3.13954 -0.00008 -0.00154 0.00000 -0.00152 -3.14106 D35 3.13927 -0.00015 0.00113 0.00000 0.00123 3.14050 D36 -0.00046 -0.00007 0.00010 0.00000 0.00012 -0.00034 D37 -0.03902 -0.00221 0.02356 0.00000 0.02416 -0.01486 D38 -2.86424 0.00400 -0.13758 0.00000 -0.14145 -3.00569 D39 2.14101 -0.00182 0.01764 0.00000 0.01895 2.15995 D40 -0.68422 0.00439 -0.14351 0.00000 -0.14666 -0.83088 D41 -2.23618 -0.00091 0.03520 0.00000 0.03673 -2.19945 D42 1.22178 0.00530 -0.12594 0.00000 -0.12888 1.09290 D43 0.04961 -0.00111 -0.03742 0.00000 -0.03826 0.01135 D44 2.17266 -0.00130 -0.02340 0.00000 -0.02353 2.14913 D45 -2.13863 0.00121 -0.00182 0.00000 -0.00170 -2.14033 D46 -0.01037 0.00196 0.01220 0.00000 0.01229 0.00192 D47 2.41897 -0.00577 0.31118 0.00000 0.30707 2.72604 Item Value Threshold Converged? Maximum Force 0.028727 0.000450 NO RMS Force 0.006343 0.000300 NO Maximum Displacement 0.255068 0.001800 NO RMS Displacement 0.041556 0.001200 NO Predicted change in Energy=-8.652968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000387 -1.052506 -0.104430 2 6 0 -1.678711 -1.488611 -0.085527 3 6 0 -0.603142 -0.565168 -0.079299 4 6 0 -0.896382 0.811136 -0.095480 5 6 0 -2.239748 1.240086 -0.114287 6 6 0 -3.284170 0.320547 -0.118643 7 1 0 0.925981 -1.797761 -0.939007 8 1 0 -3.815545 -1.774462 -0.108490 9 1 0 -1.466013 -2.556932 -0.074738 10 6 0 0.773244 -1.135973 -0.060333 11 6 0 0.143166 1.889632 -0.094778 12 1 0 -2.462572 2.306617 -0.126389 13 1 0 -4.317010 0.662260 -0.133699 14 1 0 0.049266 2.539193 0.797761 15 8 0 1.490887 1.443250 -0.059818 16 16 0 2.234741 0.041908 -0.031648 17 8 0 3.289038 -0.912663 -0.211571 18 1 0 0.073712 2.520639 -1.002832 19 1 0 0.909801 -1.814319 0.817624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391895 0.000000 3 C 2.446409 1.417616 0.000000 4 C 2.810708 2.429192 1.407289 0.000000 5 C 2.415502 2.785924 2.436933 1.410314 0.000000 6 C 1.402144 2.419018 2.823819 2.437776 1.391542 7 H 4.082682 2.758338 2.143968 3.292246 4.464361 8 H 1.088907 2.155990 3.432605 3.899615 3.401569 9 H 2.149065 1.089342 2.170643 3.415961 3.875251 10 C 3.774811 2.477312 1.490173 2.565174 3.837536 11 C 4.305600 3.838209 2.565785 1.497936 2.469933 12 H 3.401975 3.875547 3.421527 2.165727 1.089626 13 H 2.162123 3.404289 3.911823 3.424080 2.156219 14 H 4.797357 4.470940 3.291189 2.162940 2.785515 15 O 5.138319 4.317733 2.901564 2.469795 3.736559 16 S 5.348795 4.202440 2.902480 3.224859 4.632873 17 O 6.291892 5.002613 3.909899 4.527990 5.933908 18 H 4.798393 4.470629 3.291390 2.164895 2.789521 19 H 4.089024 2.760827 2.157278 3.314976 4.485254 6 7 8 9 10 6 C 0.000000 7 H 4.783890 0.000000 8 H 2.161371 4.813769 0.000000 9 H 3.404043 2.654231 2.476630 0.000000 10 C 4.311318 1.110568 4.633246 2.652094 0.000000 11 C 3.769514 3.862950 5.394179 4.728825 3.090707 12 H 2.149316 5.384103 4.299542 4.964867 4.725071 13 H 1.088004 5.847152 2.487915 4.300565 5.399047 14 H 4.107795 4.753331 5.862224 5.387746 3.842826 15 O 4.905618 3.405325 6.205985 4.974428 2.677200 16 S 5.526626 2.433215 6.317521 4.522324 1.877286 17 O 6.688536 2.626138 7.157403 5.033176 2.530210 18 H 4.110666 4.402160 5.862940 5.386450 3.840372 19 H 4.798296 1.756784 4.815410 2.644292 1.117860 11 12 13 14 15 11 C 0.000000 12 H 2.639081 0.000000 13 H 4.626135 2.478488 0.000000 14 H 1.107869 2.686536 4.843022 0.000000 15 O 1.420151 4.047181 5.860637 2.003698 0.000000 16 S 2.791550 5.215615 6.581846 3.420621 1.586780 17 O 4.214618 6.591816 7.767781 4.840473 2.967609 18 H 1.107951 2.691969 4.846381 1.800855 2.014554 19 H 3.890945 5.407973 5.861571 4.437790 3.423349 16 17 18 19 16 S 0.000000 17 O 1.433569 0.000000 18 H 3.428900 4.769904 0.000000 19 H 2.433579 2.744630 4.775454 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 -2.985950 -1.124287 -0.003206 2 6 0 -1.662264 -1.554289 0.014768 3 6 0 -0.590906 -0.625941 0.014984 4 6 0 -0.890452 0.748935 -0.006249 5 6 0 -2.235796 1.171684 -0.024052 6 6 0 -3.276021 0.247390 -0.022477 7 1 0 0.942064 -1.855092 -0.842798 8 1 0 -3.797814 -1.849957 -0.002620 9 1 0 -1.444674 -2.621577 0.029509 10 6 0 0.788104 -1.190392 0.033461 11 6 0 0.144165 1.832145 -0.012121 12 1 0 -2.463507 2.237131 -0.040078 13 1 0 -4.310437 0.584333 -0.036810 14 1 0 0.049125 2.484943 0.877933 15 8 0 1.493976 1.392051 0.021898 16 16 0 2.244270 -0.005762 0.054295 17 8 0 3.302540 -0.956257 -0.123874 18 1 0 0.069981 2.459084 -0.922615 19 1 0 0.929545 -1.864487 0.913916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3578807 0.6582430 0.5183628 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 337.3656960940 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000160 0.000024 0.000503 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000858 -0.000007 -0.002101 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.454566868748E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9987 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 0.001093087 0.000478140 -0.000012413 2 6 0.002768458 0.003247039 0.000226304 3 6 0.001430130 0.001118962 0.000446745 4 6 -0.000509246 -0.005876338 -0.000068056 5 6 0.001203441 -0.001417998 -0.000013485 6 6 0.000338340 -0.000549575 -0.000006316 7 1 -0.000258870 0.001011038 0.001104246 8 1 0.000198262 -0.000064704 -0.000004968 9 1 0.000221267 0.000364384 -0.000015052 10 6 -0.004290628 -0.000580262 0.001482464 11 6 -0.002792546 0.000588423 -0.002421507 12 1 0.000025919 -0.000045521 0.000016773 13 1 0.000028329 0.000083760 0.000015877 14 1 -0.000596651 0.000855239 0.001329783 15 8 0.006043256 -0.004433284 0.000127034 16 16 -0.003080855 0.001163789 0.007200691 17 8 0.000162445 -0.000450406 -0.004465349 18 1 -0.000884982 0.000420097 -0.001108079 19 1 -0.001099155 0.004087217 -0.003834690 ------------------------------------------------------------------- Cartesian Forces: Max 0.007200691 RMS 0.002200738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007341705 RMS 0.001556884 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 8 7 9 ITU= 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05753 0.00151 0.00624 0.01325 0.01437 Eigenvalues --- 0.01673 0.02027 0.02049 0.02076 0.02128 Eigenvalues --- 0.02132 0.02165 0.02543 0.03790 0.05502 Eigenvalues --- 0.06528 0.08205 0.11232 0.11491 0.12463 Eigenvalues --- 0.12758 0.13292 0.15820 0.16000 0.16000 Eigenvalues --- 0.16006 0.17103 0.20351 0.22000 0.22743 Eigenvalues --- 0.23788 0.24242 0.24385 0.25101 0.31156 Eigenvalues --- 0.32133 0.32443 0.32637 0.34791 0.34856 Eigenvalues --- 0.34941 0.35050 0.35762 0.39864 0.40909 Eigenvalues --- 0.43851 0.45785 0.46399 0.47638 0.57759 Eigenvalues --- 1.00472 RFO step: Lambda=-5.84643530D-02 EMin=-5.75330106D-02 I= 1 Eig= -5.75D-02 Dot1= 4.41D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.41D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.37D-04. Quartic linear search produced a step of -0.07206. Iteration 1 RMS(Cart)= 0.07169139 RMS(Int)= 0.00633084 Iteration 2 RMS(Cart)= 0.00618729 RMS(Int)= 0.00372629 Iteration 3 RMS(Cart)= 0.00011231 RMS(Int)= 0.00372522 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00372522 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00372522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63030 -0.00165 -0.00009 -0.02935 -0.02938 2.60092 R2 2.64967 -0.00144 -0.00019 0.02147 0.02119 2.67086 R3 2.05774 -0.00011 0.00001 -0.00611 -0.00611 2.05163 R4 2.67891 -0.00501 -0.00049 -0.07653 -0.07686 2.60204 R5 2.05856 -0.00031 0.00001 -0.01451 -0.01450 2.04406 R6 2.65939 -0.00610 -0.00076 -0.05939 -0.06192 2.59747 R7 2.81602 -0.00734 -0.00100 -0.10850 -0.10962 2.70640 R8 2.66511 -0.00157 -0.00017 -0.00838 -0.00861 2.65649 R9 2.83069 0.00040 -0.00012 0.02637 0.02445 2.85514 R10 2.62963 -0.00085 0.00002 -0.02437 -0.02451 2.60512 R11 2.05910 -0.00005 0.00000 0.00210 0.00210 2.06119 R12 2.05603 0.00000 0.00000 -0.00070 -0.00069 2.05534 R13 2.09867 -0.00151 -0.00049 0.03912 0.03863 2.13730 R14 3.54756 -0.00243 0.00035 -0.15579 -0.15357 3.39398 R15 2.11245 -0.00563 -0.00124 -0.11760 -0.11884 1.99361 R16 2.09357 0.00162 0.00005 0.03142 0.03147 2.12504 R17 2.68370 0.00476 0.00115 -0.08132 -0.08036 2.60334 R18 2.09372 0.00120 0.00005 0.02598 0.02603 2.11976 R19 2.99858 -0.00330 -0.00207 -0.15572 -0.15624 2.84234 R20 2.70905 0.00098 0.00012 -0.03730 -0.03718 2.67187 A1 2.09340 -0.00067 -0.00016 0.00851 0.00802 2.10142 A2 2.09804 0.00015 0.00000 -0.01106 -0.01089 2.08715 A3 2.09175 0.00052 0.00016 0.00255 0.00287 2.09462 A4 2.11344 0.00061 0.00026 -0.03936 -0.03919 2.07425 A5 2.08611 -0.00001 -0.00007 0.03014 0.03010 2.11621 A6 2.08363 -0.00060 -0.00019 0.00923 0.00908 2.09271 A7 2.07022 0.00113 -0.00002 0.05920 0.05962 2.12984 A8 2.03904 -0.00251 -0.00054 0.01902 0.01907 2.05811 A9 2.17392 0.00138 0.00056 -0.07828 -0.07886 2.09506 A10 2.08989 0.00000 0.00001 -0.00430 -0.00321 2.08667 A11 2.16461 -0.00001 0.00002 -0.04534 -0.04795 2.11666 A12 2.02869 0.00000 -0.00003 0.04964 0.05114 2.07983 A13 2.11061 -0.00001 0.00014 -0.03012 -0.03053 2.08008 A14 2.08592 -0.00001 -0.00005 0.01682 0.01704 2.10296 A15 2.08665 0.00002 -0.00009 0.01331 0.01349 2.10014 A16 2.08881 -0.00107 -0.00022 0.00608 0.00529 2.09410 A17 2.09420 0.00063 0.00016 0.00273 0.00317 2.09737 A18 2.10018 0.00044 0.00006 -0.00880 -0.00846 2.09172 A19 1.92327 -0.00062 0.00034 -0.06298 -0.07031 1.85296 A20 2.07023 0.00156 -0.00021 0.07165 0.07430 2.14453 A21 1.93400 -0.00068 -0.00004 -0.07714 -0.07680 1.85720 A22 1.85346 -0.00014 -0.00056 0.07654 0.07566 1.92911 A23 1.81624 0.00054 0.00048 -0.01437 -0.01756 1.79868 A24 1.84797 -0.00075 0.00005 0.00275 0.00277 1.85075 A25 1.94303 -0.00019 0.00048 -0.07802 -0.08187 1.86116 A26 2.01783 -0.00089 -0.00103 0.13730 0.13508 2.15292 A27 1.94568 -0.00053 0.00027 -0.08041 -0.08411 1.86157 A28 1.81821 0.00051 0.00033 0.01009 0.01220 1.83040 A29 1.89763 0.00018 0.00040 -0.02917 -0.03595 1.86168 A30 1.83245 0.00109 -0.00045 0.04532 0.04622 1.87867 A31 2.37878 -0.00189 0.00110 -0.16831 -0.16300 2.21578 A32 1.76082 -0.00017 -0.00043 0.08174 0.07670 1.83753 A33 1.72424 0.00097 -0.00081 0.05186 0.03530 1.75953 A34 2.76680 -0.00142 0.00217 -0.18043 -0.17404 2.59277 D1 0.00081 0.00002 -0.00002 0.00145 0.00183 0.00265 D2 -3.14141 0.00004 -0.00001 0.00565 0.00606 -3.13535 D3 -3.14106 0.00000 -0.00001 -0.00048 -0.00031 -3.14137 D4 -0.00010 0.00002 0.00000 0.00372 0.00392 0.00382 D5 0.00045 0.00001 -0.00001 0.00030 0.00037 0.00082 D6 3.14130 -0.00001 0.00001 -0.00009 -0.00023 3.14107 D7 -3.14086 0.00002 -0.00002 0.00223 0.00252 -3.13834 D8 -0.00001 0.00001 0.00000 0.00184 0.00192 0.00191 D9 -0.00228 -0.00002 0.00007 -0.00080 -0.00142 -0.00371 D10 -3.14042 0.00011 -0.00007 0.01434 0.01552 -3.12491 D11 3.13994 -0.00005 0.00006 -0.00501 -0.00560 3.13434 D12 0.00180 0.00008 -0.00009 0.01013 0.01133 0.01313 D13 0.00249 0.00000 -0.00009 -0.00161 -0.00124 0.00124 D14 -3.13864 0.00009 0.00002 0.00487 0.00525 -3.13339 D15 3.14034 -0.00015 0.00006 -0.01777 -0.01831 3.12202 D16 -0.00079 -0.00006 0.00017 -0.01130 -0.01182 -0.01261 D17 1.01328 0.00000 0.00017 -0.05663 -0.05228 0.96100 D18 -3.12961 0.00049 -0.00047 0.05000 0.04964 -3.07997 D19 -0.98741 0.00010 -0.00060 0.04246 0.04070 -0.94671 D20 -2.12463 0.00014 0.00002 -0.04081 -0.03599 -2.16062 D21 0.01566 0.00063 -0.00062 0.06582 0.06593 0.08159 D22 2.15787 0.00023 -0.00075 0.05828 0.05698 2.21485 D23 -0.00128 0.00003 0.00007 0.00352 0.00357 0.00229 D24 3.14118 0.00001 0.00004 0.00085 0.00087 -3.14113 D25 3.13988 -0.00005 -0.00004 -0.00248 -0.00281 3.13707 D26 -0.00084 -0.00006 -0.00007 -0.00516 -0.00551 -0.00635 D27 -2.08289 -0.00022 0.00038 -0.08345 -0.07819 -2.16107 D28 -0.01289 -0.00033 0.00045 -0.03244 -0.03355 -0.04644 D29 2.07796 0.00005 -0.00067 0.06509 0.05981 2.13776 D30 1.05915 -0.00014 0.00049 -0.07717 -0.07170 0.98745 D31 3.12915 -0.00025 0.00056 -0.02616 -0.02707 3.10208 D32 -1.06319 0.00013 -0.00056 0.07137 0.06629 -0.99690 D33 -0.00022 -0.00003 -0.00002 -0.00279 -0.00306 -0.00328 D34 -3.14106 -0.00002 -0.00003 -0.00241 -0.00247 3.13966 D35 3.14050 -0.00002 0.00002 -0.00011 -0.00036 3.14014 D36 -0.00034 -0.00001 0.00000 0.00027 0.00023 -0.00011 D37 -0.01486 -0.00068 0.00042 -0.06968 -0.07419 -0.08905 D38 -3.00569 0.00104 -0.00240 0.07659 0.08418 -2.92150 D39 2.15995 -0.00049 0.00025 -0.03654 -0.03970 2.12026 D40 -0.83088 0.00123 -0.00257 0.10973 0.11868 -0.71219 D41 -2.19945 -0.00025 0.00058 -0.02008 -0.02583 -2.22528 D42 1.09290 0.00147 -0.00224 0.12619 0.13255 1.22545 D43 0.01135 0.00007 -0.00067 0.01146 0.01531 0.02665 D44 2.14913 -0.00034 -0.00045 0.00329 0.00628 2.15541 D45 -2.14033 0.00051 -0.00004 -0.00693 -0.00967 -2.15000 D46 0.00192 0.00036 0.00023 0.03532 0.03194 0.03386 D47 2.72604 -0.00299 0.00636 -0.18476 -0.16054 2.56549 Item Value Threshold Converged? Maximum Force 0.007342 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.216240 0.001800 NO RMS Displacement 0.074004 0.001200 NO Predicted change in Energy=-1.487423D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.952172 -1.067332 -0.099464 2 6 0 -1.646671 -1.502325 -0.071502 3 6 0 -0.635167 -0.568097 -0.064726 4 6 0 -0.889925 0.782387 -0.089324 5 6 0 -2.219856 1.236731 -0.121003 6 6 0 -3.245082 0.315122 -0.124012 7 1 0 0.812496 -1.733552 -0.946915 8 1 0 -3.759143 -1.793595 -0.104882 9 1 0 -1.406768 -2.556972 -0.058278 10 6 0 0.716040 -1.042721 -0.056616 11 6 0 0.233545 1.792614 -0.091997 12 1 0 -2.439431 2.304946 -0.141234 13 1 0 -4.278110 0.654682 -0.146566 14 1 0 0.061315 2.467992 0.790474 15 8 0 1.564579 1.445351 -0.017091 16 16 0 2.134124 0.054666 0.045660 17 8 0 3.182540 -0.835393 -0.282537 18 1 0 0.097677 2.422256 -1.010344 19 1 0 0.796166 -1.699889 0.764772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376347 0.000000 3 C 2.370433 1.376941 0.000000 4 C 2.770276 2.406843 1.374523 0.000000 5 C 2.417738 2.798824 2.402459 1.405756 0.000000 6 C 1.413358 2.420907 2.755947 2.401314 1.378572 7 H 3.915960 2.620557 2.057249 3.156524 4.324334 8 H 1.085674 2.132719 3.355992 3.855948 3.398902 9 H 2.146857 1.081669 2.133315 3.379262 3.880364 10 C 3.668544 2.407043 1.432164 2.431298 3.717463 11 C 4.281137 3.793712 2.515623 1.510877 2.515755 12 H 3.411292 3.889556 3.393464 2.172982 1.090737 13 H 2.173859 3.403349 3.843555 3.391074 2.139122 14 H 4.729863 4.407225 3.230215 2.126068 2.747824 15 O 5.169274 4.359344 2.982469 2.543487 3.791605 16 S 5.210600 4.090521 2.840598 3.113306 4.514665 17 O 6.141823 4.879612 3.833246 4.386286 5.788408 18 H 4.723188 4.396193 3.220786 2.124336 2.750883 19 H 3.898341 2.589563 2.004429 3.119948 4.301712 6 7 8 9 10 6 C 0.000000 7 H 4.619326 0.000000 8 H 2.170556 4.648925 0.000000 9 H 3.410666 2.528404 2.473577 0.000000 10 C 4.187931 1.131009 4.537995 2.607541 0.000000 11 C 3.779531 3.674222 5.366806 4.648726 2.876313 12 H 2.146805 5.247248 4.305926 4.971068 4.601199 13 H 1.087637 5.679656 2.503023 4.308958 5.275490 14 H 4.050110 4.608227 5.792985 5.303386 3.670331 15 O 4.941830 3.396413 6.232213 4.984896 2.629084 16 S 5.388181 2.435083 6.178133 4.401065 1.796019 17 O 6.531703 2.620151 7.009755 4.906717 2.485488 18 H 4.049646 4.217313 5.785181 5.287958 3.646648 19 H 4.602379 1.712096 4.638525 2.502982 1.054974 11 12 13 14 15 11 C 0.000000 12 H 2.722078 0.000000 13 H 4.653267 2.470656 0.000000 14 H 1.124524 2.673648 4.795491 0.000000 15 O 1.377626 4.097122 5.897366 1.989411 0.000000 16 S 2.579072 5.100598 6.443114 3.267328 1.504103 17 O 3.954655 6.441137 7.609211 4.669663 2.808924 18 H 1.121727 2.684405 4.797701 1.801766 2.023042 19 H 3.639804 5.227680 5.667699 4.232245 3.330811 16 17 18 19 16 S 0.000000 17 O 1.413893 0.000000 18 H 3.296627 4.545147 0.000000 19 H 2.320715 2.745723 4.542137 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 -2.953899 -1.069798 0.005739 2 6 0 -1.657406 -1.531079 0.031398 3 6 0 -0.627039 -0.617712 0.022869 4 6 0 -0.854335 0.737365 -0.014739 5 6 0 -2.174879 1.218453 -0.044190 6 6 0 -3.218687 0.318022 -0.031956 7 1 0 0.791662 -1.821749 -0.854545 8 1 0 -3.775530 -1.779423 0.012329 9 1 0 -1.438990 -2.590214 0.054564 10 6 0 0.714232 -1.119758 0.028855 11 6 0 0.289471 1.724321 -0.034119 12 1 0 -2.372733 2.290663 -0.074615 13 1 0 -4.244684 0.678381 -0.052637 14 1 0 0.135926 2.412331 0.842021 15 8 0 1.613539 1.350719 0.037412 16 16 0 2.154944 -0.050585 0.111927 17 8 0 3.183162 -0.965303 -0.212345 18 1 0 0.161401 2.346910 -0.958377 19 1 0 0.785476 -1.769746 0.856750 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4669007 0.6858167 0.5416340 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 341.7474413923 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.000391 0.000026 0.011787 Ang= 1.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.223039420244E-01 A.U. after 19 cycles NFock= 18 Conv=0.29D-08 -V/T= 0.9994 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 -0.019619847 0.007171379 -0.000358066 2 6 -0.021505100 -0.020780164 0.000233441 3 6 0.003258771 0.022140052 -0.002922064 4 6 0.006778799 0.023253272 -0.000376187 5 6 0.005952716 0.010222998 0.000548416 6 6 -0.009782031 -0.012274799 0.000007678 7 1 0.008254024 0.003355506 0.002107096 8 1 -0.003199779 -0.000009302 -0.000035345 9 1 -0.001321303 -0.005770064 0.000171606 10 6 0.009693599 -0.030649027 -0.026021214 11 6 -0.056800695 0.044361278 -0.006014836 12 1 0.000720422 -0.000539092 -0.000045336 13 1 -0.001077016 -0.001503039 -0.000045808 14 1 0.002794140 0.000073031 -0.001734570 15 8 -0.005397088 0.020002243 -0.002802724 16 16 0.049153663 -0.018102920 0.025043849 17 8 0.017156654 -0.016880269 -0.015261664 18 1 0.003814433 -0.000494122 0.001331603 19 1 0.011125640 -0.023576963 0.026174127 ------------------------------------------------------------------- Cartesian Forces: Max 0.056800695 RMS 0.016701830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063287112 RMS 0.014315900 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 8 7 10 9 ITU= 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.91101. Iteration 1 RMS(Cart)= 0.06849119 RMS(Int)= 0.00383985 Iteration 2 RMS(Cart)= 0.00428785 RMS(Int)= 0.00030146 Iteration 3 RMS(Cart)= 0.00004719 RMS(Int)= 0.00029531 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00029531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60092 0.01950 0.02677 0.00000 0.02676 2.62768 R2 2.67086 -0.00542 -0.01930 0.00000 -0.01930 2.65156 R3 2.05163 0.00238 0.00557 0.00000 0.00557 2.05719 R4 2.60204 0.04779 0.07002 0.00000 0.07001 2.67205 R5 2.04406 0.00533 0.01321 0.00000 0.01321 2.05727 R6 2.59747 0.03881 0.05641 0.00000 0.05655 2.65403 R7 2.70640 0.06298 0.09987 0.00000 0.09988 2.80628 R8 2.65649 0.00707 0.00785 0.00000 0.00785 2.66435 R9 2.85514 -0.00264 -0.02228 0.00000 -0.02213 2.83302 R10 2.60512 0.01626 0.02233 0.00000 0.02234 2.62747 R11 2.06119 -0.00067 -0.00191 0.00000 -0.00191 2.05928 R12 2.05534 0.00055 0.00063 0.00000 0.00063 2.05597 R13 2.13730 -0.00300 -0.03519 0.00000 -0.03519 2.10211 R14 3.39398 0.03031 0.13991 0.00000 0.13976 3.53374 R15 1.99361 0.03591 0.10826 0.00000 0.10826 2.10187 R16 2.12504 -0.00175 -0.02867 0.00000 -0.02867 2.09637 R17 2.60334 0.04236 0.07321 0.00000 0.07321 2.67655 R18 2.11976 -0.00183 -0.02372 0.00000 -0.02372 2.09604 R19 2.84234 0.06329 0.14233 0.00000 0.14221 2.98456 R20 2.67187 0.02689 0.03387 0.00000 0.03387 2.70574 A1 2.10142 0.00090 -0.00730 0.00000 -0.00728 2.09414 A2 2.08715 0.00174 0.00992 0.00000 0.00991 2.09706 A3 2.09462 -0.00264 -0.00262 0.00000 -0.00263 2.09199 A4 2.07425 0.00482 0.03570 0.00000 0.03571 2.10996 A5 2.11621 -0.00503 -0.02742 0.00000 -0.02743 2.08879 A6 2.09271 0.00022 -0.00827 0.00000 -0.00828 2.08444 A7 2.12984 -0.01851 -0.05432 0.00000 -0.05435 2.07549 A8 2.05811 0.00577 -0.01737 0.00000 -0.01742 2.04069 A9 2.09506 0.01274 0.07185 0.00000 0.07194 2.16700 A10 2.08667 -0.00027 0.00293 0.00000 0.00283 2.08951 A11 2.11666 0.00966 0.04368 0.00000 0.04391 2.16057 A12 2.07983 -0.00939 -0.04659 0.00000 -0.04672 2.03311 A13 2.08008 0.00846 0.02781 0.00000 0.02786 2.10794 A14 2.10296 -0.00484 -0.01552 0.00000 -0.01555 2.08741 A15 2.10014 -0.00361 -0.01229 0.00000 -0.01231 2.08783 A16 2.09410 0.00461 -0.00482 0.00000 -0.00477 2.08933 A17 2.09737 -0.00412 -0.00289 0.00000 -0.00291 2.09446 A18 2.09172 -0.00049 0.00771 0.00000 0.00768 2.09940 A19 1.85296 0.01079 0.06405 0.00000 0.06473 1.91768 A20 2.14453 -0.01476 -0.06769 0.00000 -0.06794 2.07659 A21 1.85720 0.01230 0.06996 0.00000 0.06993 1.92713 A22 1.92911 -0.00262 -0.06893 0.00000 -0.06896 1.86016 A23 1.79868 -0.00196 0.01600 0.00000 0.01630 1.81498 A24 1.85075 -0.00163 -0.00253 0.00000 -0.00251 1.84824 A25 1.86116 0.00901 0.07458 0.00000 0.07497 1.93613 A26 2.15292 -0.02285 -0.12306 0.00000 -0.12300 2.02992 A27 1.86157 0.00910 0.07662 0.00000 0.07702 1.93859 A28 1.83040 0.00456 -0.01111 0.00000 -0.01129 1.81911 A29 1.86168 -0.00179 0.03275 0.00000 0.03332 1.89500 A30 1.87867 0.00380 -0.04211 0.00000 -0.04227 1.83640 A31 2.21578 0.02803 0.14849 0.00000 0.14818 2.36396 A32 1.83753 -0.01286 -0.06988 0.00000 -0.06950 1.76803 A33 1.75953 0.00622 -0.03216 0.00000 -0.03101 1.72853 A34 2.59277 0.00297 0.15855 0.00000 0.15841 2.75118 D1 0.00265 0.00005 -0.00167 0.00000 -0.00170 0.00094 D2 -3.13535 -0.00022 -0.00552 0.00000 -0.00556 -3.14090 D3 -3.14137 0.00011 0.00028 0.00000 0.00026 -3.14110 D4 0.00382 -0.00017 -0.00357 0.00000 -0.00359 0.00023 D5 0.00082 0.00007 -0.00034 0.00000 -0.00034 0.00048 D6 3.14107 -0.00004 0.00021 0.00000 0.00022 3.14129 D7 -3.13834 0.00000 -0.00230 0.00000 -0.00232 -3.14066 D8 0.00191 -0.00011 -0.00175 0.00000 -0.00176 0.00015 D9 -0.00371 -0.00019 0.00129 0.00000 0.00136 -0.00235 D10 -3.12491 -0.00046 -0.01413 0.00000 -0.01424 -3.13915 D11 3.13434 0.00007 0.00510 0.00000 0.00516 3.13950 D12 0.01313 -0.00020 -0.01033 0.00000 -0.01043 0.00270 D13 0.00124 0.00025 0.00113 0.00000 0.00109 0.00234 D14 -3.13339 0.00073 -0.00478 0.00000 -0.00484 -3.13823 D15 3.12202 0.00043 0.01668 0.00000 0.01674 3.13876 D16 -0.01261 0.00091 0.01077 0.00000 0.01081 -0.00180 D17 0.96100 0.00533 0.04763 0.00000 0.04730 1.00830 D18 -3.07997 -0.00021 -0.04522 0.00000 -0.04527 -3.12524 D19 -0.94671 -0.00198 -0.03707 0.00000 -0.03700 -0.98371 D20 -2.16062 0.00545 0.03279 0.00000 0.03240 -2.12822 D21 0.08159 -0.00010 -0.06006 0.00000 -0.06016 0.02143 D22 2.21485 -0.00187 -0.05191 0.00000 -0.05190 2.16295 D23 0.00229 -0.00015 -0.00326 0.00000 -0.00326 -0.00096 D24 -3.14113 0.00006 -0.00079 0.00000 -0.00080 3.14126 D25 3.13707 -0.00055 0.00256 0.00000 0.00260 3.13967 D26 -0.00635 -0.00033 0.00502 0.00000 0.00506 -0.00129 D27 -2.16107 0.00233 0.07123 0.00000 0.07089 -2.09019 D28 -0.04644 0.00025 0.03057 0.00000 0.03071 -0.01573 D29 2.13776 -0.00392 -0.05449 0.00000 -0.05412 2.08364 D30 0.98745 0.00277 0.06532 0.00000 0.06495 1.05240 D31 3.10208 0.00069 0.02466 0.00000 0.02478 3.12686 D32 -0.99690 -0.00348 -0.06039 0.00000 -0.06006 -1.05695 D33 -0.00328 -0.00004 0.00279 0.00000 0.00281 -0.00047 D34 3.13966 0.00008 0.00225 0.00000 0.00225 -3.14128 D35 3.14014 -0.00025 0.00033 0.00000 0.00036 3.14050 D36 -0.00011 -0.00014 -0.00021 0.00000 -0.00020 -0.00031 D37 -0.08905 0.00044 0.06759 0.00000 0.06806 -0.02099 D38 -2.92150 0.00483 -0.07669 0.00000 -0.07762 -2.99912 D39 2.12026 0.00005 0.03616 0.00000 0.03652 2.15678 D40 -0.71219 0.00443 -0.10812 0.00000 -0.10917 -0.82136 D41 -2.22528 -0.00425 0.02353 0.00000 0.02412 -2.20117 D42 1.22545 0.00014 -0.12075 0.00000 -0.12157 1.10388 D43 0.02665 -0.00144 -0.01394 0.00000 -0.01426 0.01239 D44 2.15541 -0.00108 -0.00572 0.00000 -0.00595 2.14946 D45 -2.15000 0.00062 0.00881 0.00000 0.00904 -2.14096 D46 0.03386 0.00191 -0.02909 0.00000 -0.02889 0.00497 D47 2.56549 -0.01025 0.14626 0.00000 0.14510 2.71059 Item Value Threshold Converged? Maximum Force 0.063287 0.000450 NO RMS Force 0.014316 0.000300 NO Maximum Displacement 0.197434 0.001800 NO RMS Displacement 0.067639 0.001200 NO Predicted change in Energy=-1.438386D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996343 -1.053903 -0.103915 2 6 0 -1.676155 -1.490063 -0.084423 3 6 0 -0.606201 -0.565655 -0.078261 4 6 0 -0.895864 0.808496 -0.095065 5 6 0 -2.238068 1.239718 -0.114757 6 6 0 -3.280822 0.320019 -0.118911 7 1 0 0.916282 -1.792546 -0.940047 8 1 0 -3.810846 -1.776165 -0.108007 9 1 0 -1.461136 -2.557221 -0.073498 10 6 0 0.768123 -1.127969 -0.060393 11 6 0 0.151221 1.881398 -0.094794 12 1 0 -2.460590 2.306406 -0.127456 13 1 0 -4.313661 0.661609 -0.134446 14 1 0 0.050557 2.533205 0.797212 15 8 0 1.497874 1.444205 -0.056284 16 16 0 2.225718 0.042912 -0.024742 17 8 0 3.280930 -0.905652 -0.216722 18 1 0 0.075859 2.512445 -1.003846 19 1 0 0.899278 -1.804367 0.812770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390508 0.000000 3 C 2.439636 1.413990 0.000000 4 C 2.807244 2.427414 1.404450 0.000000 5 C 2.415739 2.787179 2.433864 1.409912 0.000000 6 C 1.403145 2.419203 2.817742 2.434584 1.390395 7 H 4.068580 2.746692 2.136794 3.280745 4.452600 8 H 1.088620 2.153907 3.425779 3.895864 3.401356 9 H 2.148895 1.088660 2.167319 3.412924 3.875832 10 C 3.765446 2.471070 1.485019 2.553420 3.827020 11 C 4.303863 3.834861 2.561646 1.499168 2.474036 12 H 3.402832 3.876901 3.419052 2.166368 1.089725 13 H 2.163155 3.404208 3.905713 3.421178 2.154688 14 H 4.791970 4.466038 3.286445 2.160207 2.782553 15 O 5.142062 4.322636 2.909837 2.477017 3.741991 16 S 5.336590 4.192634 2.897064 3.214862 4.622319 17 O 6.280037 4.993168 3.904428 4.516494 5.922192 18 H 4.792404 4.464858 3.285820 2.161844 2.786499 19 H 4.071777 2.745286 2.143550 3.297537 4.468747 6 7 8 9 10 6 C 0.000000 7 H 4.769997 0.000000 8 H 2.162182 4.799822 0.000000 9 H 3.404678 2.643435 2.476363 0.000000 10 C 4.300471 1.112387 4.624865 2.648118 0.000000 11 C 3.770597 3.846769 5.392208 4.722445 3.072139 12 H 2.149089 5.372613 4.300110 4.965550 4.714236 13 H 1.087971 5.833024 2.489229 4.301335 5.388191 14 H 4.103116 4.741273 5.856665 5.381058 3.828130 15 O 4.909547 3.405267 6.209345 4.976690 2.673692 16 S 5.514312 2.433374 6.305241 4.511758 1.869977 17 O 6.675959 2.627040 7.145830 5.023483 2.527462 18 H 4.105746 4.386721 5.856720 5.378607 3.823864 19 H 4.780615 1.752939 4.799363 2.631314 1.112264 11 12 13 14 15 11 C 0.000000 12 H 2.646367 0.000000 13 H 4.628674 2.477756 0.000000 14 H 1.109351 2.685575 4.839138 0.000000 15 O 1.416367 4.051900 5.864512 2.002274 0.000000 16 S 2.772810 5.205328 6.569497 3.407123 1.579359 17 O 4.192565 6.579540 7.755056 4.825879 2.954126 18 H 1.109177 2.691484 4.842452 1.801355 2.015226 19 H 3.868866 5.391771 5.844056 4.419853 3.415668 16 17 18 19 16 S 0.000000 17 O 1.431818 0.000000 18 H 3.417474 4.751361 0.000000 19 H 2.423491 2.745871 4.755310 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 -2.983485 -1.119351 -0.002294 2 6 0 -1.662250 -1.552379 0.016061 3 6 0 -0.594423 -0.625495 0.015379 4 6 0 -0.887299 0.747894 -0.007099 5 6 0 -2.230539 1.175932 -0.025577 6 6 0 -3.271171 0.253830 -0.022975 7 1 0 0.928833 -1.852867 -0.844352 8 1 0 -3.796324 -1.843494 -0.001090 9 1 0 -1.444741 -2.618978 0.031416 10 6 0 0.781235 -1.184559 0.032564 11 6 0 0.157302 1.823190 -0.014305 12 1 0 -2.455554 2.242036 -0.042688 13 1 0 -4.304831 0.592968 -0.037622 14 1 0 0.057259 2.478895 0.874909 15 8 0 1.505050 1.389277 0.023008 16 16 0 2.236202 -0.010177 0.059302 17 8 0 3.293143 -0.957194 -0.130805 18 1 0 0.078319 2.449837 -0.926088 19 1 0 0.916032 -1.856595 0.908536 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3666971 0.6605302 0.5202537 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 337.7222497172 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000040 0.000006 0.001052 Ang= 0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 -0.000353 -0.000019 -0.010735 Ang= -1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.456586548195E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9987 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 -0.000654947 0.001102834 -0.000029084 2 6 0.000862894 0.001504962 0.000216563 3 6 0.002121090 0.002850888 0.000118938 4 6 0.000370863 -0.003511549 -0.000105446 5 6 0.001633116 -0.000444317 0.000039872 6 6 -0.000510803 -0.001593275 -0.000004966 7 1 0.000396448 0.001287189 0.001291668 8 1 -0.000099454 -0.000055949 -0.000005951 9 1 0.000081228 -0.000157370 -0.000000702 10 6 -0.003455780 -0.003105968 -0.000662954 11 6 -0.007052985 0.004066441 -0.002612404 12 1 0.000096567 -0.000089463 0.000010911 13 1 -0.000068632 -0.000057244 0.000009778 14 1 -0.000342521 0.000751657 0.000987276 15 8 0.004597091 -0.003421222 0.000006943 16 16 0.001280048 0.000621534 0.008118053 17 8 0.001317507 -0.001923701 -0.005149448 18 1 -0.000525945 0.000300863 -0.000824038 19 1 -0.000045784 0.001873692 -0.001405008 ------------------------------------------------------------------- Cartesian Forces: Max 0.008118053 RMS 0.002196823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007558659 RMS 0.001193745 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 8 7 10 9 11 ITU= 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02731 0.00174 0.00573 0.01327 0.01434 Eigenvalues --- 0.01672 0.02027 0.02049 0.02076 0.02128 Eigenvalues --- 0.02132 0.02165 0.02548 0.03882 0.05481 Eigenvalues --- 0.06358 0.07951 0.10204 0.11681 0.12442 Eigenvalues --- 0.13284 0.13721 0.15993 0.16000 0.16001 Eigenvalues --- 0.16053 0.19593 0.21108 0.22002 0.22761 Eigenvalues --- 0.23783 0.24380 0.24829 0.25633 0.29559 Eigenvalues --- 0.32276 0.32633 0.33067 0.34813 0.34856 Eigenvalues --- 0.34960 0.35057 0.37131 0.40721 0.42080 Eigenvalues --- 0.43916 0.45955 0.46861 0.52617 0.57018 Eigenvalues --- 1.01992 RFO step: Lambda=-2.83058929D-02 EMin=-2.73076313D-02 I= 1 Eig= -2.73D-02 Dot1= 3.17D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.17D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.06D-03. Quartic linear search produced a step of -0.00686. Iteration 1 RMS(Cart)= 0.06557317 RMS(Int)= 0.00863468 Iteration 2 RMS(Cart)= 0.00880176 RMS(Int)= 0.00287715 Iteration 3 RMS(Cart)= 0.00008061 RMS(Int)= 0.00287571 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00287571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62768 0.00013 0.00002 0.01130 0.01139 2.63907 R2 2.65156 -0.00187 -0.00001 -0.00992 -0.00991 2.64165 R3 2.05719 0.00011 0.00000 -0.00046 -0.00045 2.05674 R4 2.67205 -0.00077 0.00005 0.02890 0.02900 2.70106 R5 2.05727 0.00017 0.00001 0.00811 0.00812 2.06538 R6 2.65403 -0.00265 0.00004 -0.05125 -0.05164 2.60238 R7 2.80628 -0.00206 0.00007 -0.00768 -0.00686 2.79942 R8 2.66435 -0.00086 0.00001 -0.00423 -0.00430 2.66005 R9 2.83302 -0.00015 -0.00002 0.05855 0.05729 2.89031 R10 2.62747 0.00057 0.00001 0.01453 0.01449 2.64195 R11 2.05928 -0.00011 0.00000 0.00148 0.00148 2.06076 R12 2.05597 0.00005 0.00000 -0.00039 -0.00039 2.05558 R13 2.10211 -0.00174 -0.00002 0.00368 0.00365 2.10576 R14 3.53374 0.00005 0.00009 -0.12964 -0.12825 3.40550 R15 2.10187 -0.00225 0.00007 -0.08046 -0.08038 2.02149 R16 2.09637 0.00127 -0.00002 0.08300 0.08298 2.17935 R17 2.67655 0.00756 0.00005 0.08477 0.08399 2.76053 R18 2.09604 0.00088 -0.00002 0.08453 0.08452 2.18056 R19 2.98456 0.00149 0.00010 0.25347 0.25371 3.23826 R20 2.70574 0.00294 0.00002 -0.01566 -0.01563 2.69011 A1 2.09414 -0.00058 -0.00001 -0.01324 -0.01317 2.08097 A2 2.09706 0.00032 0.00001 0.00121 0.00117 2.09823 A3 2.09199 0.00027 0.00000 0.01204 0.01200 2.10399 A4 2.10996 0.00098 0.00002 0.00660 0.00673 2.11669 A5 2.08879 -0.00044 -0.00002 -0.01709 -0.01717 2.07162 A6 2.08444 -0.00054 -0.00001 0.01050 0.01043 2.09486 A7 2.07549 -0.00044 -0.00004 0.00091 0.00040 2.07589 A8 2.04069 -0.00179 -0.00001 -0.01160 -0.01207 2.02862 A9 2.16700 0.00223 0.00005 0.01065 0.01158 2.17858 A10 2.08951 0.00005 0.00000 -0.00249 -0.00200 2.08751 A11 2.16057 0.00076 0.00003 -0.02203 -0.02315 2.13742 A12 2.03311 -0.00081 -0.00003 0.02452 0.02514 2.05825 A13 2.10794 0.00066 0.00002 0.01512 0.01498 2.12292 A14 2.08741 -0.00041 -0.00001 -0.00943 -0.00936 2.07805 A15 2.08783 -0.00025 -0.00001 -0.00568 -0.00562 2.08221 A16 2.08933 -0.00067 0.00000 -0.00688 -0.00694 2.08239 A17 2.09446 0.00026 0.00000 0.00746 0.00749 2.10194 A18 2.09940 0.00041 0.00001 -0.00058 -0.00054 2.09886 A19 1.91768 0.00020 0.00004 0.02557 0.02295 1.94064 A20 2.07659 0.00029 -0.00004 0.10193 0.10361 2.18020 A21 1.92713 0.00027 0.00005 -0.08966 -0.08924 1.83789 A22 1.86016 -0.00034 -0.00005 -0.02416 -0.02863 1.83153 A23 1.81498 0.00026 0.00001 -0.00198 -0.00195 1.81303 A24 1.84824 -0.00071 0.00000 -0.02356 -0.02217 1.82607 A25 1.93613 0.00050 0.00005 -0.10921 -0.11268 1.82345 A26 2.02992 -0.00276 -0.00008 0.00713 0.00651 2.03643 A27 1.93859 0.00016 0.00005 -0.10945 -0.11240 1.82619 A28 1.81911 0.00094 -0.00001 0.14029 0.14031 1.95942 A29 1.89500 -0.00005 0.00002 -0.03523 -0.05430 1.84070 A30 1.83640 0.00138 -0.00003 0.12636 0.12416 1.96057 A31 2.36396 0.00057 0.00010 -0.04218 -0.04206 2.32190 A32 1.76803 -0.00109 -0.00005 -0.05663 -0.05907 1.70895 A33 1.72853 0.00120 -0.00003 0.01131 0.00495 1.73348 A34 2.75118 -0.00085 0.00011 -0.00310 -0.01159 2.73958 D1 0.00094 0.00002 0.00000 -0.00058 -0.00072 0.00022 D2 -3.14090 0.00002 0.00000 0.00564 0.00517 -3.13574 D3 -3.14110 0.00001 0.00000 -0.00199 -0.00189 3.14019 D4 0.00023 0.00001 0.00000 0.00423 0.00399 0.00423 D5 0.00048 0.00001 0.00000 -0.00031 -0.00012 0.00036 D6 3.14129 -0.00001 0.00000 0.00062 0.00076 -3.14114 D7 -3.14066 0.00002 0.00000 0.00110 0.00106 -3.13960 D8 0.00015 0.00000 0.00000 0.00203 0.00194 0.00209 D9 -0.00235 -0.00003 0.00000 0.00358 0.00343 0.00108 D10 -3.13915 0.00006 -0.00001 0.01352 0.01250 -3.12664 D11 3.13950 -0.00004 0.00000 -0.00262 -0.00253 3.13697 D12 0.00270 0.00006 -0.00001 0.00732 0.00654 0.00924 D13 0.00234 0.00002 0.00000 -0.00573 -0.00526 -0.00292 D14 -3.13823 0.00012 0.00000 -0.00200 -0.00162 -3.13985 D15 3.13876 -0.00010 0.00001 -0.01650 -0.01524 3.12352 D16 -0.00180 0.00000 0.00001 -0.01278 -0.01160 -0.01341 D17 1.00830 0.00047 0.00003 -0.02858 -0.02984 0.97846 D18 -3.12524 0.00040 -0.00003 0.04166 0.04458 -3.08066 D19 -0.98371 -0.00012 -0.00003 0.00971 0.00935 -0.97436 D20 -2.12822 0.00058 0.00002 -0.01803 -0.02013 -2.14835 D21 0.02143 0.00051 -0.00004 0.05221 0.05429 0.07572 D22 2.16295 -0.00001 -0.00003 0.02026 0.01906 2.18201 D23 -0.00096 0.00001 0.00000 0.00495 0.00455 0.00359 D24 3.14126 0.00002 0.00000 0.00085 0.00073 -3.14120 D25 3.13967 -0.00008 0.00000 0.00147 0.00105 3.14073 D26 -0.00129 -0.00008 0.00000 -0.00263 -0.00277 -0.00406 D27 -2.09019 0.00006 0.00005 -0.11691 -0.10925 -2.19944 D28 -0.01573 -0.00026 0.00002 -0.01108 -0.00921 -0.02494 D29 2.08364 -0.00032 -0.00004 0.07567 0.06958 2.15322 D30 1.05240 0.00016 0.00005 -0.11328 -0.10566 0.94674 D31 3.12686 -0.00017 0.00002 -0.00745 -0.00562 3.12124 D32 -1.05695 -0.00023 -0.00004 0.07930 0.07317 -0.98378 D33 -0.00047 -0.00003 0.00000 -0.00191 -0.00180 -0.00226 D34 -3.14128 -0.00001 0.00000 -0.00284 -0.00268 3.13923 D35 3.14050 -0.00003 0.00000 0.00219 0.00204 -3.14065 D36 -0.00031 -0.00001 0.00000 0.00127 0.00116 0.00084 D37 -0.02099 -0.00059 0.00004 -0.05747 -0.05769 -0.07868 D38 -2.99912 0.00121 -0.00005 0.04918 0.04654 -2.95258 D39 2.15678 -0.00040 0.00002 0.03231 0.03306 2.18984 D40 -0.82136 0.00140 -0.00007 0.13896 0.13729 -0.68407 D41 -2.20117 -0.00054 0.00001 0.01012 0.01090 -2.19027 D42 1.10388 0.00125 -0.00008 0.11677 0.11513 1.21902 D43 0.01239 -0.00003 -0.00001 -0.01251 -0.01255 -0.00016 D44 2.14946 -0.00038 0.00000 -0.04243 -0.04592 2.10355 D45 -2.14096 0.00050 0.00000 0.02679 0.03241 -2.10855 D46 0.00497 0.00040 -0.00002 0.04225 0.03974 0.04470 D47 2.71059 -0.00363 0.00011 -0.25466 -0.25459 2.45600 Item Value Threshold Converged? Maximum Force 0.007559 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.376772 0.001800 NO RMS Displacement 0.070719 0.001200 NO Predicted change in Energy=-7.810727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.986160 -1.061555 -0.101094 2 6 0 -1.650522 -1.468873 -0.079190 3 6 0 -0.584361 -0.516887 -0.073965 4 6 0 -0.889845 0.825834 -0.089663 5 6 0 -2.237328 1.232207 -0.113989 6 6 0 -3.283085 0.304335 -0.118474 7 1 0 0.948202 -1.759375 -0.932490 8 1 0 -3.784461 -1.801326 -0.106071 9 1 0 -1.428285 -2.538965 -0.071328 10 6 0 0.789087 -1.071989 -0.069999 11 6 0 0.186260 1.912721 -0.087747 12 1 0 -2.469158 2.297711 -0.126654 13 1 0 -4.316535 0.643352 -0.135228 14 1 0 -0.087462 2.587827 0.806302 15 8 0 1.574534 1.461105 -0.035707 16 16 0 2.297787 -0.091142 0.026815 17 8 0 3.251494 -1.105031 -0.271434 18 1 0 -0.034692 2.543358 -1.028472 19 1 0 0.830686 -1.716437 0.782802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396537 0.000000 3 C 2.462933 1.429337 0.000000 4 C 2.820798 2.417523 1.377122 0.000000 5 C 2.412935 2.764305 2.406913 1.407637 0.000000 6 C 1.397899 2.410616 2.821258 2.449569 1.398061 7 H 4.081345 2.750615 2.151649 3.282085 4.446022 8 H 1.088380 2.159848 3.448399 3.909097 3.405290 9 H 2.147231 1.092954 2.191123 3.407658 3.857216 10 C 3.775390 2.471699 1.481389 2.533956 3.804004 11 C 4.348648 3.848249 2.548929 1.529486 2.517453 12 H 3.398913 3.854812 3.387801 2.159172 1.090507 13 H 2.162816 3.401803 3.908841 3.431849 2.161089 14 H 4.748032 4.436673 3.265123 2.133352 2.703066 15 O 5.212295 4.357482 2.928266 2.545514 3.819531 16 S 5.373840 4.183123 2.915165 3.318946 4.726346 17 O 6.240131 4.919258 3.885703 4.572960 5.967800 18 H 4.750430 4.428322 3.252433 2.136010 2.721580 19 H 3.972211 2.638317 2.043362 3.191327 4.348730 6 7 8 9 10 6 C 0.000000 7 H 4.777584 0.000000 8 H 2.164564 4.804460 0.000000 9 H 3.395123 2.645195 2.469187 0.000000 10 C 4.298745 1.114319 4.631477 2.658714 0.000000 11 C 3.824161 3.844273 5.437012 4.735455 3.045030 12 H 2.153159 5.365414 4.304945 4.947719 4.687671 13 H 1.087765 5.841762 2.502080 4.298048 5.386468 14 H 4.035041 4.795223 5.810756 5.371410 3.864000 15 O 4.994139 3.401177 6.274331 5.001875 2.652295 16 S 5.596752 2.350456 6.319504 4.459269 1.802112 17 O 6.686586 2.484011 7.072258 4.898626 2.470853 18 H 4.048873 4.414613 5.812733 5.356140 3.829885 19 H 4.671074 1.719849 4.700733 2.551283 1.069726 11 12 13 14 15 11 C 0.000000 12 H 2.683464 0.000000 13 H 4.678538 2.479875 0.000000 14 H 1.153263 2.574306 4.748950 0.000000 15 O 1.460811 4.130330 5.948388 2.177318 0.000000 16 S 2.913269 5.334223 6.656951 3.670679 1.713614 17 O 4.305372 6.657738 7.768556 5.093854 3.074544 18 H 1.153901 2.607727 4.768866 1.836071 2.178638 19 H 3.787338 5.275365 5.736312 4.401164 3.364527 16 17 18 19 16 S 0.000000 17 O 1.423546 0.000000 18 H 3.673511 4.968186 0.000000 19 H 2.316352 2.710266 4.709082 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 -2.959614 -1.192761 0.006117 2 6 0 -1.610766 -1.553951 0.027688 3 6 0 -0.577756 -0.566131 0.017270 4 6 0 -0.929011 0.765088 -0.013399 5 6 0 -2.289674 1.124900 -0.037334 6 6 0 -3.303113 0.161884 -0.026545 7 1 0 0.993362 -1.765934 -0.832233 8 1 0 -3.732175 -1.959358 0.013179 9 1 0 -1.352055 -2.615658 0.047564 10 6 0 0.813869 -1.073936 0.022535 11 6 0 0.109314 1.888019 -0.028790 12 1 0 -2.557832 2.181636 -0.061920 13 1 0 -4.347600 0.465196 -0.043329 14 1 0 -0.184188 2.564217 0.858131 15 8 0 1.512387 1.484724 0.023242 16 16 0 2.288490 -0.041053 0.101615 17 8 0 3.275245 -1.025350 -0.188140 18 1 0 -0.136363 2.499252 -0.976168 19 1 0 0.880462 -1.706163 0.882865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2961828 0.6520770 0.5121306 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 336.3219982277 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001565 -0.000123 -0.007006 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.281581485388E-01 A.U. after 18 cycles NFock= 17 Conv=0.94D-08 -V/T= 0.9992 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 0.009937840 -0.004481547 0.000362426 2 6 0.000320584 0.003975768 -0.000296353 3 6 -0.008289644 -0.020679296 -0.006495724 4 6 0.013098907 0.019245299 -0.000088903 5 6 -0.007298740 0.001092401 0.000684804 6 6 0.005712123 0.008832078 0.000018687 7 1 -0.004504057 -0.000990632 -0.002753230 8 1 0.000223805 0.000246707 0.000022419 9 1 0.001067696 0.003017787 0.000047618 10 6 -0.012983901 -0.007859806 -0.010580386 11 6 -0.013052331 -0.003857640 -0.005136836 12 1 -0.000546542 -0.000327518 -0.000125247 13 1 0.000236747 0.000145585 -0.000100652 14 1 0.021800661 -0.012379342 -0.013383671 15 8 -0.023867796 -0.003497654 -0.000141198 16 16 -0.016162453 0.053812944 0.012906804 17 8 0.010944275 -0.005915307 -0.010371088 18 1 0.019239595 -0.011663226 0.015550074 19 1 0.004123230 -0.018716600 0.019880456 ------------------------------------------------------------------- Cartesian Forces: Max 0.053812944 RMS 0.012183386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046026587 RMS 0.009223667 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 8 7 10 9 12 11 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92790. Iteration 1 RMS(Cart)= 0.06202982 RMS(Int)= 0.00611040 Iteration 2 RMS(Cart)= 0.00668383 RMS(Int)= 0.00019245 Iteration 3 RMS(Cart)= 0.00002768 RMS(Int)= 0.00019009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63907 -0.00675 -0.01057 0.00000 -0.01058 2.62849 R2 2.64165 0.00663 0.00920 0.00000 0.00920 2.65084 R3 2.05674 -0.00033 0.00042 0.00000 0.00042 2.05716 R4 2.70106 -0.01274 -0.02691 0.00000 -0.02691 2.67414 R5 2.06538 -0.00274 -0.00753 0.00000 -0.00753 2.05785 R6 2.60238 0.01669 0.04792 0.00000 0.04796 2.65034 R7 2.79942 0.00095 0.00636 0.00000 0.00632 2.80574 R8 2.66005 0.00042 0.00399 0.00000 0.00399 2.66404 R9 2.89031 -0.01324 -0.05316 0.00000 -0.05307 2.83724 R10 2.64195 -0.00814 -0.01344 0.00000 -0.01344 2.62851 R11 2.06076 -0.00020 -0.00137 0.00000 -0.00137 2.05939 R12 2.05558 -0.00018 0.00036 0.00000 0.00036 2.05594 R13 2.10576 0.00210 -0.00339 0.00000 -0.00339 2.10237 R14 3.40550 0.02218 0.11900 0.00000 0.11891 3.52441 R15 2.02149 0.02729 0.07459 0.00000 0.07459 2.09608 R16 2.17935 -0.02280 -0.07700 0.00000 -0.07700 2.10235 R17 2.76053 -0.04603 -0.07793 0.00000 -0.07788 2.68266 R18 2.18056 -0.02274 -0.07842 0.00000 -0.07842 2.10213 R19 3.23826 -0.03069 -0.23541 0.00000 -0.23543 3.00284 R20 2.69011 0.01372 0.01451 0.00000 0.01451 2.70462 A1 2.08097 0.00384 0.01222 0.00000 0.01222 2.09318 A2 2.09823 -0.00189 -0.00109 0.00000 -0.00109 2.09715 A3 2.10399 -0.00195 -0.01113 0.00000 -0.01113 2.09286 A4 2.11669 -0.00234 -0.00625 0.00000 -0.00625 2.11044 A5 2.07162 0.00288 0.01593 0.00000 0.01594 2.08755 A6 2.09486 -0.00054 -0.00967 0.00000 -0.00967 2.08519 A7 2.07589 0.00140 -0.00037 0.00000 -0.00034 2.07555 A8 2.02862 0.00506 0.01120 0.00000 0.01122 2.03984 A9 2.17858 -0.00646 -0.01075 0.00000 -0.01080 2.16779 A10 2.08751 -0.00043 0.00185 0.00000 0.00182 2.08933 A11 2.13742 0.00286 0.02148 0.00000 0.02158 2.15899 A12 2.05825 -0.00243 -0.02333 0.00000 -0.02338 2.03486 A13 2.12292 -0.00450 -0.01390 0.00000 -0.01388 2.10904 A14 2.07805 0.00288 0.00869 0.00000 0.00868 2.08673 A15 2.08221 0.00163 0.00521 0.00000 0.00520 2.08742 A16 2.08239 0.00204 0.00644 0.00000 0.00645 2.08883 A17 2.10194 -0.00080 -0.00695 0.00000 -0.00695 2.09499 A18 2.09886 -0.00124 0.00050 0.00000 0.00050 2.09936 A19 1.94064 -0.00040 -0.02130 0.00000 -0.02113 1.91951 A20 2.18020 -0.01944 -0.09614 0.00000 -0.09628 2.08392 A21 1.83789 0.01012 0.08281 0.00000 0.08280 1.92069 A22 1.83153 0.01068 0.02657 0.00000 0.02687 1.85840 A23 1.81303 -0.00239 0.00181 0.00000 0.00181 1.81484 A24 1.82607 0.00377 0.02057 0.00000 0.02049 1.84656 A25 1.82345 0.01116 0.10456 0.00000 0.10490 1.92835 A26 2.03643 0.00728 -0.00604 0.00000 -0.00603 2.03040 A27 1.82619 0.01115 0.10430 0.00000 0.10462 1.93081 A28 1.95942 -0.01660 -0.13019 0.00000 -0.13029 1.82914 A29 1.84070 0.00380 0.05039 0.00000 0.05163 1.89233 A30 1.96057 -0.01403 -0.11521 0.00000 -0.11516 1.84541 A31 2.32190 0.00527 0.03903 0.00000 0.03904 2.36094 A32 1.70895 0.01051 0.05481 0.00000 0.05499 1.76395 A33 1.73348 -0.00089 -0.00460 0.00000 -0.00416 1.72932 A34 2.73958 -0.01199 0.01076 0.00000 0.01131 2.75090 D1 0.00022 0.00011 0.00067 0.00000 0.00068 0.00090 D2 -3.13574 -0.00001 -0.00479 0.00000 -0.00476 -3.14050 D3 3.14019 0.00007 0.00176 0.00000 0.00175 -3.14125 D4 0.00423 -0.00004 -0.00371 0.00000 -0.00369 0.00054 D5 0.00036 -0.00001 0.00011 0.00000 0.00010 0.00046 D6 -3.14114 -0.00008 -0.00070 0.00000 -0.00071 3.14134 D7 -3.13960 0.00003 -0.00098 0.00000 -0.00098 -3.14058 D8 0.00209 -0.00004 -0.00180 0.00000 -0.00179 0.00030 D9 0.00108 -0.00021 -0.00318 0.00000 -0.00317 -0.00209 D10 -3.12664 -0.00001 -0.01160 0.00000 -0.01153 -3.13818 D11 3.13697 -0.00008 0.00235 0.00000 0.00234 3.13931 D12 0.00924 0.00012 -0.00607 0.00000 -0.00602 0.00322 D13 -0.00292 0.00021 0.00488 0.00000 0.00485 0.00193 D14 -3.13985 0.00010 0.00150 0.00000 0.00147 -3.13838 D15 3.12352 0.00010 0.01414 0.00000 0.01406 3.13758 D16 -0.01341 -0.00002 0.01077 0.00000 0.01069 -0.00272 D17 0.97846 0.00217 0.02769 0.00000 0.02778 1.00625 D18 -3.08066 -0.00118 -0.04137 0.00000 -0.04157 -3.12223 D19 -0.97436 -0.00020 -0.00867 0.00000 -0.00865 -0.98302 D20 -2.14835 0.00231 0.01868 0.00000 0.01883 -2.12952 D21 0.07572 -0.00105 -0.05037 0.00000 -0.05053 0.02519 D22 2.18201 -0.00007 -0.01768 0.00000 -0.01761 2.16440 D23 0.00359 -0.00013 -0.00422 0.00000 -0.00420 -0.00061 D24 -3.14120 -0.00002 -0.00067 0.00000 -0.00067 3.14132 D25 3.14073 -0.00001 -0.00098 0.00000 -0.00095 3.13978 D26 -0.00406 0.00010 0.00257 0.00000 0.00259 -0.00148 D27 -2.19944 0.00671 0.10138 0.00000 0.10093 -2.09851 D28 -0.02494 -0.00126 0.00855 0.00000 0.00843 -0.01651 D29 2.15322 -0.00584 -0.06456 0.00000 -0.06421 2.08901 D30 0.94674 0.00659 0.09804 0.00000 0.09760 1.04434 D31 3.12124 -0.00138 0.00522 0.00000 0.00509 3.12633 D32 -0.98378 -0.00596 -0.06790 0.00000 -0.06754 -1.05133 D33 -0.00226 0.00002 0.00167 0.00000 0.00166 -0.00060 D34 3.13923 0.00009 0.00248 0.00000 0.00247 -3.14148 D35 -3.14065 -0.00010 -0.00189 0.00000 -0.00188 3.14066 D36 0.00084 -0.00003 -0.00107 0.00000 -0.00106 -0.00022 D37 -0.07868 0.00088 0.05353 0.00000 0.05357 -0.02511 D38 -2.95258 0.00818 -0.04319 0.00000 -0.04301 -2.99559 D39 2.18984 -0.00577 -0.03068 0.00000 -0.03073 2.15911 D40 -0.68407 0.00153 -0.12740 0.00000 -0.12731 -0.81137 D41 -2.19027 -0.00306 -0.01011 0.00000 -0.01015 -2.20042 D42 1.21902 0.00424 -0.10683 0.00000 -0.10674 1.11228 D43 -0.00016 0.00174 0.01165 0.00000 0.01167 0.01151 D44 2.10355 0.00883 0.04261 0.00000 0.04291 2.14646 D45 -2.10855 -0.00748 -0.03007 0.00000 -0.03050 -2.13905 D46 0.04470 -0.00091 -0.03687 0.00000 -0.03674 0.00797 D47 2.45600 0.00036 0.23624 0.00000 0.23629 2.69229 Item Value Threshold Converged? Maximum Force 0.046027 0.000450 NO RMS Force 0.009224 0.000300 NO Maximum Displacement 0.349638 0.001800 NO RMS Displacement 0.065670 0.001200 NO Predicted change in Energy=-5.813263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995795 -1.054508 -0.103618 2 6 0 -1.674490 -1.488650 -0.083986 3 6 0 -0.604761 -0.562293 -0.077977 4 6 0 -0.895518 0.809635 -0.094737 5 6 0 -2.238112 1.239098 -0.114754 6 6 0 -3.281119 0.318849 -0.118849 7 1 0 0.918532 -1.790296 -0.939675 8 1 0 -3.809170 -1.778012 -0.107715 9 1 0 -1.458987 -2.556029 -0.073258 10 6 0 0.769477 -1.124091 -0.061228 11 6 0 0.153647 1.883626 -0.094404 12 1 0 -2.461274 2.305710 -0.127489 13 1 0 -4.313990 0.660292 -0.134453 14 1 0 0.040888 2.537811 0.798357 15 8 0 1.503349 1.445444 -0.054796 16 16 0 2.231326 0.033378 -0.020999 17 8 0 3.279951 -0.920011 -0.220576 18 1 0 0.068181 2.515244 -1.006101 19 1 0 0.894022 -1.798326 0.810674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390939 0.000000 3 C 2.441306 1.415095 0.000000 4 C 2.808250 2.426731 1.402500 0.000000 5 C 2.415541 2.785539 2.431913 1.409751 0.000000 6 C 1.402765 2.418579 2.817973 2.435681 1.390949 7 H 4.069684 2.747173 2.137975 3.280905 4.452205 8 H 1.088602 2.154334 3.427404 3.896852 3.401651 9 H 2.148782 1.088969 2.169034 3.412572 3.874500 10 C 3.766153 2.471112 1.484731 2.551985 3.825326 11 C 4.307169 3.835941 2.560854 1.501402 2.477165 12 H 3.402550 3.875318 3.416801 2.165849 1.089782 13 H 2.163129 3.404036 3.905929 3.421962 2.155150 14 H 4.789547 4.464688 3.285645 2.158951 2.777457 15 O 5.147275 4.325323 2.911301 2.482018 3.747626 16 S 5.339768 4.192367 2.898528 3.222603 4.630166 17 O 6.278276 4.988837 3.903753 4.521289 5.926380 18 H 4.790152 4.463000 3.284128 2.160649 2.782452 19 H 4.064465 2.737439 2.136312 3.289937 4.460116 6 7 8 9 10 6 C 0.000000 7 H 4.770672 0.000000 8 H 2.162357 4.800362 0.000000 9 H 3.403992 2.643790 2.475855 0.000000 10 C 4.300316 1.112526 4.625341 2.648895 0.000000 11 C 3.774486 3.846717 5.395526 4.723513 3.070295 12 H 2.149381 5.372150 4.300466 4.964275 4.712290 13 H 1.087957 5.833785 2.490158 4.301105 5.388044 14 H 4.098877 4.745895 5.854080 5.381128 3.831352 15 O 4.915735 3.405148 6.214204 4.978711 2.672288 16 S 5.520699 2.427587 6.306842 4.508456 1.865036 17 O 6.677781 2.617403 7.141747 5.015555 2.523791 18 H 4.102339 4.389211 5.854315 5.377755 3.824835 19 H 4.772656 1.750538 4.792063 2.625281 1.109197 11 12 13 14 15 11 C 0.000000 12 H 2.648974 0.000000 13 H 4.632271 2.477903 0.000000 14 H 1.112517 2.678036 4.833236 0.000000 15 O 1.419601 4.057533 5.870625 2.014926 0.000000 16 S 2.783084 5.214914 6.576249 3.426594 1.589032 17 O 4.201199 6.586016 7.757107 4.846265 2.962968 18 H 1.112402 2.685891 4.837772 1.804806 2.027106 19 H 3.863172 5.383426 5.836220 4.419285 3.412091 16 17 18 19 16 S 0.000000 17 O 1.431222 0.000000 18 H 3.436463 4.767965 0.000000 19 H 2.415617 2.743642 4.752849 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 -2.982117 -1.124651 -0.001681 2 6 0 -1.658787 -1.552629 0.016915 3 6 0 -0.593313 -0.621361 0.015504 4 6 0 -0.890411 0.749115 -0.007603 5 6 0 -2.235009 1.172314 -0.026506 6 6 0 -3.273783 0.247287 -0.023278 7 1 0 0.933487 -1.846804 -0.843628 8 1 0 -3.792167 -1.851886 -0.000036 9 1 0 -1.438357 -2.618939 0.032607 10 6 0 0.783528 -1.176764 0.031742 11 6 0 0.153808 1.827889 -0.015399 12 1 0 -2.463098 2.237812 -0.044182 13 1 0 -4.308247 0.583910 -0.038083 14 1 0 0.040234 2.486150 0.874257 15 8 0 1.505601 1.396105 0.023122 16 16 0 2.240139 -0.012417 0.062389 17 8 0 3.292640 -0.962010 -0.134872 18 1 0 0.063205 2.454394 -0.930124 19 1 0 0.913308 -1.845912 0.906794 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3618345 0.6597784 0.5195871 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 337.6044129963 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000001 -0.000508 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001450 0.000123 0.006497 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.457720481261E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9987 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 0.000108232 0.000693315 -0.000001623 2 6 0.000869582 0.001720366 0.000185269 3 6 0.001308197 0.001265280 -0.000364342 4 6 0.001446035 -0.001862058 -0.000113483 5 6 0.001020177 -0.000331609 0.000090796 6 6 -0.000045125 -0.000845043 -0.000002302 7 1 0.000066991 0.001151008 0.001041210 8 1 -0.000075566 -0.000034176 -0.000003913 9 1 0.000155809 0.000074918 0.000002797 10 6 -0.004005612 -0.003454611 -0.001271289 11 6 -0.006954187 0.003397733 -0.002804079 12 1 0.000052318 -0.000107425 0.000000864 13 1 -0.000046958 -0.000042216 0.000001365 14 1 0.001214662 -0.000456198 -0.000353707 15 8 0.002514312 -0.003687235 0.000049205 16 16 -0.000791859 0.005039050 0.008429625 17 8 0.001928279 -0.002173130 -0.005492006 18 1 0.000853340 -0.000813278 0.000597763 19 1 0.000381372 0.000465310 0.000007851 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429625 RMS 0.002194427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003626243 RMS 0.000932964 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 8 7 10 9 12 11 13 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00542 0.00567 0.00786 0.01337 0.01430 Eigenvalues --- 0.01673 0.02027 0.02053 0.02076 0.02128 Eigenvalues --- 0.02132 0.02165 0.02541 0.04904 0.05434 Eigenvalues --- 0.06766 0.09041 0.10660 0.11998 0.13080 Eigenvalues --- 0.13211 0.14267 0.15942 0.15999 0.16001 Eigenvalues --- 0.16011 0.20358 0.22000 0.22525 0.22730 Eigenvalues --- 0.23697 0.24406 0.24660 0.26228 0.31861 Eigenvalues --- 0.32541 0.32640 0.33181 0.34812 0.34863 Eigenvalues --- 0.34958 0.35055 0.37177 0.40842 0.42001 Eigenvalues --- 0.44237 0.45994 0.46930 0.57296 0.60426 Eigenvalues --- 1.03157 RFO step: Lambda=-7.48950900D-03 EMin=-5.42174042D-03 Quartic linear search produced a step of -0.00362. Iteration 1 RMS(Cart)= 0.03616996 RMS(Int)= 0.06817161 Iteration 2 RMS(Cart)= 0.02973980 RMS(Int)= 0.03879400 Iteration 3 RMS(Cart)= 0.02157253 RMS(Int)= 0.01962418 Iteration 4 RMS(Cart)= 0.01499230 RMS(Int)= 0.01265007 Iteration 5 RMS(Cart)= 0.00100564 RMS(Int)= 0.01261296 Iteration 6 RMS(Cart)= 0.00004379 RMS(Int)= 0.01261288 Iteration 7 RMS(Cart)= 0.00000246 RMS(Int)= 0.01261288 Iteration 8 RMS(Cart)= 0.00000012 RMS(Int)= 0.01261288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62849 -0.00036 0.00000 -0.00153 -0.00111 2.62738 R2 2.65084 -0.00126 0.00000 0.00378 0.00403 2.65488 R3 2.05716 0.00008 0.00000 -0.00057 -0.00057 2.05659 R4 2.67414 -0.00170 -0.00001 0.00317 0.00334 2.67748 R5 2.05785 -0.00004 0.00000 -0.00139 -0.00140 2.05646 R6 2.65034 -0.00148 0.00001 -0.00291 -0.01225 2.63809 R7 2.80574 -0.00192 0.00000 0.00914 0.00830 2.81403 R8 2.66404 -0.00081 0.00000 0.00117 0.00075 2.66479 R9 2.83724 -0.00134 -0.00002 0.00011 -0.00905 2.82818 R10 2.62851 -0.00006 0.00000 -0.00370 -0.00387 2.62464 R11 2.05939 -0.00012 0.00000 0.00000 0.00000 2.05939 R12 2.05594 0.00003 0.00000 -0.00012 -0.00012 2.05582 R13 2.10237 -0.00150 0.00000 0.01621 0.01621 2.11857 R14 3.52441 0.00143 0.00003 -0.01310 -0.00437 3.52004 R15 2.09608 -0.00023 0.00002 0.01525 0.01527 2.11135 R16 2.10235 -0.00068 -0.00002 0.00559 0.00557 2.10792 R17 2.68266 0.00303 -0.00002 -0.04085 -0.04116 2.64150 R18 2.10213 -0.00102 -0.00002 0.00178 0.00176 2.10390 R19 3.00284 -0.00167 -0.00007 0.06922 0.07643 3.07927 R20 2.70462 0.00363 0.00000 -0.00188 -0.00188 2.70274 A1 2.09318 -0.00028 0.00000 0.00130 0.00102 2.09420 A2 2.09715 0.00016 0.00000 0.00245 0.00260 2.09974 A3 2.09286 0.00011 0.00000 -0.00376 -0.00362 2.08924 A4 2.11044 0.00071 0.00000 -0.00513 -0.00550 2.10495 A5 2.08755 -0.00019 0.00000 0.00097 0.00116 2.08871 A6 2.08519 -0.00053 0.00000 0.00416 0.00434 2.08953 A7 2.07555 -0.00027 0.00000 0.00347 0.00310 2.07864 A8 2.03984 -0.00122 0.00000 0.01160 0.01278 2.05262 A9 2.16779 0.00149 0.00000 -0.01515 -0.01608 2.15171 A10 2.08933 0.00005 0.00000 0.00097 0.00442 2.09375 A11 2.15899 0.00082 0.00001 -0.00405 -0.01344 2.14556 A12 2.03486 -0.00087 -0.00001 0.00308 0.00901 2.04388 A13 2.10904 0.00027 0.00000 -0.00302 -0.00459 2.10444 A14 2.08673 -0.00016 0.00000 -0.00026 0.00053 2.08726 A15 2.08742 -0.00010 0.00000 0.00327 0.00406 2.09148 A16 2.08883 -0.00049 0.00000 0.00238 0.00150 2.09033 A17 2.09499 0.00019 0.00000 -0.00376 -0.00332 2.09167 A18 2.09936 0.00030 0.00000 0.00138 0.00182 2.10118 A19 1.91951 0.00020 -0.00001 -0.04632 -0.05459 1.86492 A20 2.08392 -0.00120 -0.00003 0.01933 0.03907 2.12299 A21 1.92069 0.00099 0.00002 0.03677 0.03416 1.95485 A22 1.85840 0.00038 0.00001 0.01453 0.00863 1.86703 A23 1.81484 0.00006 0.00000 0.00415 0.00650 1.82134 A24 1.84656 -0.00030 0.00001 -0.02987 -0.03678 1.80977 A25 1.92835 0.00126 0.00003 -0.01937 -0.02364 1.90471 A26 2.03040 -0.00181 0.00000 0.03198 0.02981 2.06021 A27 1.93081 0.00091 0.00003 -0.01357 -0.00916 1.92165 A28 1.82914 -0.00049 -0.00004 -0.03359 -0.03255 1.79658 A29 1.89233 0.00001 0.00001 0.00308 0.00293 1.89526 A30 1.84541 0.00008 -0.00003 0.03140 0.03145 1.87686 A31 2.36094 0.00076 0.00001 -0.02862 -0.00308 2.35785 A32 1.76395 -0.00007 0.00001 -0.00521 -0.03991 1.72404 A33 1.72932 0.00103 0.00000 -0.02603 -0.12234 1.60699 A34 2.75090 -0.00178 0.00000 -0.12229 -0.15451 2.59639 D1 0.00090 0.00002 0.00000 0.00411 0.00420 0.00510 D2 -3.14050 0.00001 0.00000 0.00080 0.00108 -3.13942 D3 -3.14125 0.00001 0.00000 0.00248 0.00248 -3.13877 D4 0.00054 0.00000 0.00000 -0.00083 -0.00064 -0.00010 D5 0.00046 0.00001 0.00000 0.00130 0.00125 0.00171 D6 3.14134 -0.00001 0.00000 -0.00213 -0.00207 3.13927 D7 -3.14058 0.00002 0.00000 0.00293 0.00296 -3.13762 D8 0.00030 0.00000 0.00000 -0.00050 -0.00036 -0.00006 D9 -0.00209 -0.00005 0.00000 -0.00923 -0.00947 -0.01156 D10 -3.13818 0.00003 0.00000 0.00522 0.00630 -3.13187 D11 3.13931 -0.00003 0.00000 -0.00593 -0.00635 3.13296 D12 0.00322 0.00005 0.00000 0.00853 0.00942 0.01264 D13 0.00193 0.00004 0.00000 0.00894 0.00929 0.01121 D14 -3.13838 0.00012 0.00000 0.01248 0.01130 -3.12708 D15 3.13758 -0.00006 0.00000 -0.00655 -0.00733 3.13025 D16 -0.00272 0.00002 0.00000 -0.00302 -0.00532 -0.00804 D17 1.00625 0.00059 0.00001 0.04420 0.04286 1.04910 D18 -3.12223 0.00033 -0.00001 0.03780 0.03521 -3.08702 D19 -0.98302 -0.00015 0.00000 0.04460 0.04781 -0.93521 D20 -2.12952 0.00068 0.00000 0.05943 0.05927 -2.07025 D21 0.02519 0.00042 -0.00001 0.05303 0.05163 0.07681 D22 2.16440 -0.00006 -0.00001 0.05983 0.06422 2.22862 D23 -0.00061 0.00000 0.00000 -0.00372 -0.00397 -0.00458 D24 3.14132 0.00001 0.00000 -0.00013 -0.00057 3.14074 D25 3.13978 -0.00008 0.00000 -0.00701 -0.00588 3.13390 D26 -0.00148 -0.00006 0.00000 -0.00342 -0.00248 -0.00396 D27 -2.09851 0.00064 0.00003 -0.00862 -0.00571 -2.10422 D28 -0.01651 -0.00031 0.00000 -0.04545 -0.04650 -0.06301 D29 2.08901 -0.00079 -0.00002 0.00896 0.01131 2.10032 D30 1.04434 0.00072 0.00003 -0.00519 -0.00375 1.04059 D31 3.12633 -0.00023 0.00000 -0.04202 -0.04454 3.08179 D32 -1.05133 -0.00071 -0.00002 0.01239 0.01327 -1.03806 D33 -0.00060 -0.00002 0.00000 -0.00150 -0.00139 -0.00199 D34 -3.14148 0.00000 0.00000 0.00194 0.00195 -3.13953 D35 3.14066 -0.00004 0.00000 -0.00509 -0.00480 3.13585 D36 -0.00022 -0.00002 0.00000 -0.00165 -0.00146 -0.00168 D37 -0.02511 -0.00049 0.00001 -0.04855 -0.04035 -0.06546 D38 -2.99559 0.00163 -0.00001 0.29847 0.30145 -2.69414 D39 2.15911 -0.00079 -0.00001 -0.08458 -0.07849 2.08062 D40 -0.81137 0.00133 -0.00004 0.26244 0.26331 -0.54807 D41 -2.20042 -0.00069 0.00000 -0.08649 -0.08319 -2.28361 D42 1.11228 0.00143 -0.00003 0.26052 0.25861 1.37089 D43 0.01151 0.00007 0.00000 0.04370 0.05619 0.06770 D44 2.14646 0.00019 0.00001 0.01365 0.01952 2.16598 D45 -2.13905 0.00002 -0.00001 0.01580 0.02127 -2.11778 D46 0.00797 0.00029 -0.00001 0.00129 -0.01343 -0.00546 D47 2.69229 -0.00354 0.00007 -0.84282 -0.79567 1.89661 Item Value Threshold Converged? Maximum Force 0.003626 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.537014 0.001800 NO RMS Displacement 0.075931 0.001200 NO Predicted change in Energy=-4.415521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987231 -1.056674 -0.112122 2 6 0 -1.667393 -1.490950 -0.062033 3 6 0 -0.601319 -0.557926 -0.040907 4 6 0 -0.892475 0.806676 -0.085173 5 6 0 -2.233628 1.239364 -0.136225 6 6 0 -3.273153 0.318343 -0.148470 7 1 0 0.920528 -1.719782 -0.922032 8 1 0 -3.802437 -1.777544 -0.125513 9 1 0 -1.451709 -2.557277 -0.036094 10 6 0 0.786374 -1.096540 0.000161 11 6 0 0.165908 1.864820 -0.085584 12 1 0 -2.454022 2.306101 -0.169809 13 1 0 -4.306659 0.655485 -0.189828 14 1 0 0.021890 2.526291 0.800969 15 8 0 1.498509 1.461385 0.038164 16 16 0 2.267502 0.026961 0.117385 17 8 0 3.116416 -0.941461 -0.504751 18 1 0 0.087200 2.484404 -1.007231 19 1 0 0.931855 -1.814806 0.843508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390351 0.000000 3 C 2.438523 1.416860 0.000000 4 C 2.803712 2.424895 1.396018 0.000000 5 C 2.416669 2.789398 2.429767 1.410149 0.000000 6 C 1.404900 2.420636 2.813914 2.431071 1.388899 7 H 4.045522 2.736658 2.107679 3.220295 4.395764 8 H 1.088299 2.155129 3.426629 3.892005 3.400443 9 H 2.148352 1.088231 2.172692 3.410473 3.877616 10 C 3.775485 2.486041 1.489122 2.539300 3.820401 11 C 4.298618 3.823969 2.541718 1.496611 2.480229 12 H 3.405275 3.879174 3.413469 2.166534 1.089783 13 H 2.162965 3.404298 3.901806 3.419133 2.154355 14 H 4.767198 4.442597 3.257228 2.139716 2.760774 15 O 5.146365 4.330041 2.914301 2.482068 3.742801 16 S 5.370210 4.221331 2.932112 3.261048 4.668448 17 O 6.117348 4.835573 3.766140 4.393544 5.789196 18 H 4.774158 4.446958 3.265519 2.150518 2.773990 19 H 4.104538 2.771458 2.170844 3.326078 4.506453 6 7 8 9 10 6 C 0.000000 7 H 4.726448 0.000000 8 H 2.161807 4.790008 0.000000 9 H 3.405801 2.667169 2.478287 0.000000 10 C 4.301598 1.121102 4.640770 2.672841 0.000000 11 C 3.771298 3.757455 5.386666 4.708935 3.026876 12 H 2.150026 5.306709 4.300737 4.967389 4.701810 13 H 1.087893 5.788048 2.485560 4.300723 5.389311 14 H 4.078452 4.669627 5.831538 5.358622 3.788223 15 O 4.910208 3.372812 6.214297 4.985874 2.655478 16 S 5.554677 2.438409 6.337144 4.531486 1.862723 17 O 6.522318 2.366819 6.979498 4.868086 2.389160 18 H 4.089164 4.286826 5.837029 5.360028 3.785082 19 H 4.818344 1.768132 4.832589 2.646949 1.117276 11 12 13 14 15 11 C 0.000000 12 H 2.658168 0.000000 13 H 4.634352 2.481370 0.000000 14 H 1.115465 2.668526 4.818499 0.000000 15 O 1.397820 4.047135 5.865274 1.973905 0.000000 16 S 2.799217 5.250689 6.611279 3.428805 1.629477 17 O 4.093459 6.456673 7.599438 4.827660 2.947210 18 H 1.113334 2.681581 4.828985 1.809864 2.032539 19 H 3.871632 5.428890 5.883210 4.435647 3.420980 16 17 18 19 16 S 0.000000 17 O 1.430228 0.000000 18 H 3.472391 4.600564 0.000000 19 H 2.388161 2.711612 4.756247 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 -2.972949 -1.118062 0.002439 2 6 0 -1.652056 -1.548508 0.057521 3 6 0 -0.587772 -0.613219 0.052046 4 6 0 -0.881829 0.749380 -0.023593 5 6 0 -2.224039 1.178175 -0.079512 6 6 0 -3.261762 0.255149 -0.065554 7 1 0 0.932846 -1.792884 -0.807269 8 1 0 -3.786761 -1.840596 0.009564 9 1 0 -1.434139 -2.613500 0.108025 10 6 0 0.801148 -1.148060 0.100324 11 6 0 0.174427 1.809224 -0.053553 12 1 0 -2.446696 2.243385 -0.137651 13 1 0 -4.296097 0.589241 -0.110751 14 1 0 0.032646 2.491396 0.817538 15 8 0 1.508318 1.411393 0.074379 16 16 0 2.280486 -0.019265 0.184689 17 8 0 3.128831 -1.000648 -0.417599 18 1 0 0.090784 2.406478 -0.989397 19 1 0 0.951447 -1.845709 0.959976 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3230151 0.6679374 0.5270071 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 338.4031525328 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000767 -0.001096 0.002683 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.487547434848E-01 A.U. after 19 cycles NFock= 18 Conv=0.38D-08 -V/T= 0.9986 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 0.000439848 0.001210095 -0.000167257 2 6 0.001353956 0.002513206 0.001086871 3 6 0.004477921 -0.003879749 0.002845626 4 6 -0.000524255 -0.002408655 -0.000801727 5 6 0.001041191 0.000377304 -0.000162835 6 6 -0.000817127 -0.001866762 -0.000077240 7 1 0.003116346 0.001441718 0.003215306 8 1 -0.000039203 -0.000292700 -0.000006587 9 1 0.000571590 0.000002634 0.000002979 10 6 -0.012946154 -0.005420925 0.003664808 11 6 -0.015270347 0.007543502 -0.002770503 12 1 -0.000034676 -0.000175864 0.000074866 13 1 -0.000114484 0.000077446 0.000088239 14 1 0.000493577 0.002229589 0.000120844 15 8 0.024209459 -0.005718417 -0.000538894 16 16 -0.028808927 0.002829328 0.013637206 17 8 0.024104729 -0.000088771 -0.016733404 18 1 0.002700386 -0.001037524 0.000010261 19 1 -0.003953829 0.002664546 -0.003488559 ------------------------------------------------------------------- Cartesian Forces: Max 0.028808927 RMS 0.007433582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021646403 RMS 0.004199681 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -2.98D-03 DEPred=-4.42D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 9.80D-01 DXNew= 1.5082D+00 2.9399D+00 Trust test= 6.76D-01 RLast= 9.80D-01 DXMaxT set to 1.51D+00 ITU= 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00992 0.01316 0.01635 0.01685 Eigenvalues --- 0.02026 0.02038 0.02076 0.02128 0.02130 Eigenvalues --- 0.02165 0.02196 0.03167 0.05300 0.06145 Eigenvalues --- 0.07190 0.09826 0.11509 0.12550 0.13076 Eigenvalues --- 0.15437 0.15827 0.15994 0.15999 0.16005 Eigenvalues --- 0.17050 0.20374 0.21994 0.22030 0.22746 Eigenvalues --- 0.24371 0.24444 0.24725 0.26042 0.32274 Eigenvalues --- 0.32607 0.32971 0.34028 0.34819 0.34866 Eigenvalues --- 0.34959 0.35055 0.37533 0.40970 0.42148 Eigenvalues --- 0.44279 0.45994 0.47101 0.59749 0.64033 Eigenvalues --- 1.07298 RFO step: Lambda=-6.99982232D-03 EMin= 3.18268432D-03 Quartic linear search produced a step of -0.20729. Iteration 1 RMS(Cart)= 0.05210198 RMS(Int)= 0.00520944 Iteration 2 RMS(Cart)= 0.00430268 RMS(Int)= 0.00287916 Iteration 3 RMS(Cart)= 0.00002312 RMS(Int)= 0.00287911 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00287911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62738 -0.00056 0.00023 -0.00006 0.00010 2.62749 R2 2.65488 -0.00131 -0.00084 0.00704 0.00618 2.66106 R3 2.05659 0.00022 0.00012 -0.00067 -0.00055 2.05603 R4 2.67748 -0.00320 -0.00069 0.00227 0.00152 2.67900 R5 2.05646 0.00011 0.00029 -0.00091 -0.00062 2.05584 R6 2.63809 0.00146 0.00254 0.00702 0.01140 2.64949 R7 2.81403 -0.00627 -0.00172 -0.00270 -0.00416 2.80988 R8 2.66479 -0.00009 -0.00016 0.00365 0.00356 2.66836 R9 2.82818 0.00295 0.00188 0.00896 0.01256 2.84075 R10 2.62464 0.00105 0.00080 -0.00039 0.00046 2.62510 R11 2.05939 -0.00017 0.00000 0.00066 0.00066 2.06005 R12 2.05582 0.00013 0.00002 -0.00015 -0.00013 2.05569 R13 2.11857 -0.00307 -0.00336 0.01232 0.00896 2.12753 R14 3.52004 0.00663 0.00091 -0.01956 -0.02028 3.49976 R15 2.11135 -0.00486 -0.00316 -0.01236 -0.01552 2.09582 R16 2.10792 0.00135 -0.00115 0.00721 0.00605 2.11398 R17 2.64150 0.01303 0.00853 -0.00761 0.00093 2.64243 R18 2.10390 -0.00078 -0.00037 0.00488 0.00452 2.10841 R19 3.07927 -0.00647 -0.01584 -0.00375 -0.02116 3.05810 R20 2.70274 0.02165 0.00039 0.00240 0.00279 2.70553 A1 2.09420 0.00006 -0.00021 0.00506 0.00492 2.09912 A2 2.09974 -0.00023 -0.00054 -0.00340 -0.00398 2.09577 A3 2.08924 0.00017 0.00075 -0.00166 -0.00094 2.08829 A4 2.10495 0.00101 0.00114 -0.01189 -0.01072 2.09422 A5 2.08871 0.00007 -0.00024 0.00802 0.00775 2.09645 A6 2.08953 -0.00108 -0.00090 0.00389 0.00296 2.09249 A7 2.07864 0.00003 -0.00064 0.00908 0.00854 2.08718 A8 2.05262 -0.00206 -0.00265 0.01326 0.01054 2.06316 A9 2.15171 0.00200 0.00333 -0.02271 -0.01950 2.13221 A10 2.09375 -0.00078 -0.00092 0.00019 -0.00139 2.09235 A11 2.14556 0.00098 0.00279 -0.01436 -0.01018 2.13537 A12 2.04388 -0.00020 -0.00187 0.01425 0.01131 2.05519 A13 2.10444 0.00010 0.00095 -0.00820 -0.00697 2.09747 A14 2.08726 0.00002 -0.00011 0.00446 0.00420 2.09146 A15 2.09148 -0.00012 -0.00084 0.00376 0.00277 2.09425 A16 2.09033 -0.00042 -0.00031 0.00579 0.00567 2.09600 A17 2.09167 0.00025 0.00069 -0.00186 -0.00127 2.09040 A18 2.10118 0.00017 -0.00038 -0.00392 -0.00439 2.09679 A19 1.86492 0.00063 0.01131 -0.00215 0.00977 1.87469 A20 2.12299 -0.00075 -0.00810 0.02621 0.01381 2.13680 A21 1.95485 -0.00009 -0.00708 -0.03846 -0.04443 1.91042 A22 1.86703 -0.00131 -0.00179 0.01908 0.01836 1.88539 A23 1.82134 -0.00030 -0.00135 -0.01812 -0.02016 1.80119 A24 1.80977 0.00178 0.00762 0.00883 0.01771 1.82749 A25 1.90471 0.00053 0.00490 -0.03387 -0.02762 1.87709 A26 2.06021 -0.00356 -0.00618 0.03558 0.02909 2.08930 A27 1.92165 0.00409 0.00190 -0.00565 -0.00557 1.91608 A28 1.79658 0.00030 0.00675 -0.00618 0.00029 1.79688 A29 1.89526 -0.00070 -0.00061 -0.02026 -0.02122 1.87404 A30 1.87686 -0.00084 -0.00652 0.02617 0.01992 1.89678 A31 2.35785 -0.00018 0.00064 -0.03370 -0.03874 2.31911 A32 1.72404 0.00132 0.00827 0.00515 0.01940 1.74344 A33 1.60699 0.01305 0.02536 0.00234 0.04800 1.65499 A34 2.59639 -0.01310 0.03203 -0.20195 -0.15891 2.43748 D1 0.00510 0.00025 -0.00087 -0.00290 -0.00364 0.00146 D2 -3.13942 0.00039 -0.00022 0.00654 0.00650 -3.13292 D3 -3.13877 0.00008 -0.00051 -0.00340 -0.00390 3.14052 D4 -0.00010 0.00022 0.00013 0.00603 0.00624 0.00614 D5 0.00171 0.00003 -0.00026 -0.00092 -0.00121 0.00050 D6 3.13927 -0.00006 0.00043 0.00437 0.00471 -3.13921 D7 -3.13762 0.00020 -0.00061 -0.00042 -0.00095 -3.13857 D8 -0.00006 0.00011 0.00007 0.00488 0.00497 0.00491 D9 -0.01156 -0.00035 0.00196 0.00418 0.00610 -0.00546 D10 -3.13187 0.00122 -0.00131 0.02323 0.02228 -3.10960 D11 3.13296 -0.00049 0.00132 -0.00527 -0.00402 3.12893 D12 0.01264 0.00107 -0.00195 0.01378 0.01215 0.02479 D13 0.01121 0.00017 -0.00193 -0.00165 -0.00373 0.00749 D14 -3.12708 0.00037 -0.00234 -0.03098 -0.03264 3.12346 D15 3.13025 -0.00154 0.00152 -0.02135 -0.02016 3.11009 D16 -0.00804 -0.00135 0.00110 -0.05068 -0.04908 -0.05712 D17 1.04910 0.00189 -0.00888 -0.01877 -0.02716 1.02195 D18 -3.08702 0.00007 -0.00730 0.02589 0.01955 -3.06747 D19 -0.93521 0.00193 -0.00991 0.02361 0.01313 -0.92208 D20 -2.07025 0.00356 -0.01229 0.00069 -0.01092 -2.08117 D21 0.07681 0.00174 -0.01070 0.04536 0.03579 0.11260 D22 2.22862 0.00360 -0.01331 0.04308 0.02936 2.25799 D23 -0.00458 0.00010 0.00082 -0.00203 -0.00100 -0.00558 D24 3.14074 -0.00001 0.00012 -0.00896 -0.00868 3.13207 D25 3.13390 -0.00008 0.00122 0.02558 0.02657 -3.12272 D26 -0.00396 -0.00020 0.00052 0.01864 0.01889 0.01493 D27 -2.10422 0.00024 0.00118 -0.00255 -0.00224 -2.10646 D28 -0.06301 -0.00131 0.00964 -0.01338 -0.00464 -0.06765 D29 2.10032 -0.00169 -0.00234 0.04635 0.04265 2.14298 D30 1.04059 0.00043 0.00078 -0.03107 -0.03055 1.01003 D31 3.08179 -0.00112 0.00923 -0.04190 -0.03295 3.04885 D32 -1.03806 -0.00150 -0.00275 0.01782 0.01434 -1.02371 D33 -0.00199 -0.00020 0.00029 0.00339 0.00355 0.00155 D34 -3.13953 -0.00011 -0.00040 -0.00194 -0.00240 3.14125 D35 3.13585 -0.00008 0.00100 0.01034 0.01124 -3.13609 D36 -0.00168 0.00000 0.00030 0.00501 0.00529 0.00361 D37 -0.06546 0.00032 0.00836 0.01261 0.01931 -0.04614 D38 -2.69414 0.00893 -0.06249 0.22603 0.16451 -2.52963 D39 2.08062 -0.00059 0.01627 0.04739 0.06223 2.14285 D40 -0.54807 0.00802 -0.05458 0.26080 0.20743 -0.34064 D41 -2.28361 -0.00067 0.01724 0.03799 0.05428 -2.22933 D42 1.37089 0.00794 -0.05361 0.25141 0.19948 1.57037 D43 0.06770 0.00430 -0.01165 0.09806 0.08307 0.15077 D44 2.16598 0.00314 -0.00405 0.07088 0.06477 2.23074 D45 -2.11778 0.00216 -0.00441 0.05574 0.04896 -2.06882 D46 -0.00546 -0.00361 0.00278 -0.08895 -0.08140 -0.08686 D47 1.89661 0.01610 0.16493 -0.22239 -0.06878 1.82784 Item Value Threshold Converged? Maximum Force 0.021646 0.000450 NO RMS Force 0.004200 0.000300 NO Maximum Displacement 0.338143 0.001800 NO RMS Displacement 0.052759 0.001200 NO Predicted change in Energy=-3.861740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990020 -1.058216 -0.106292 2 6 0 -1.675886 -1.506549 -0.033644 3 6 0 -0.608399 -0.573722 -0.024449 4 6 0 -0.887504 0.798422 -0.095595 5 6 0 -2.226425 1.241248 -0.166549 6 6 0 -3.266896 0.320870 -0.172718 7 1 0 0.919501 -1.753964 -0.892146 8 1 0 -3.810336 -1.772899 -0.114457 9 1 0 -1.464474 -2.572842 0.009428 10 6 0 0.782645 -1.097728 0.012368 11 6 0 0.194327 1.841798 -0.067378 12 1 0 -2.442842 2.308679 -0.212844 13 1 0 -4.298173 0.662742 -0.227077 14 1 0 0.002475 2.502857 0.814446 15 8 0 1.525655 1.454889 0.114686 16 16 0 2.259059 0.012628 0.143454 17 8 0 3.096493 -0.802429 -0.683689 18 1 0 0.129031 2.478304 -0.981401 19 1 0 0.887926 -1.807217 0.858274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390406 0.000000 3 C 2.431780 1.417667 0.000000 4 C 2.804958 2.436858 1.402049 0.000000 5 C 2.423683 2.805556 2.435635 1.412033 0.000000 6 C 1.408172 2.426955 2.808894 2.428067 1.389141 7 H 4.047961 2.744864 2.116683 3.227141 4.403934 8 H 1.088006 2.152521 3.420311 3.892941 3.405373 9 H 2.152852 1.087902 2.174969 3.421892 3.893432 10 C 3.774737 2.492715 1.486923 2.529118 3.815405 11 C 4.307164 3.835396 2.545771 1.503259 2.496104 12 H 3.412732 3.895677 3.421829 2.171106 1.090133 13 H 2.165075 3.408758 3.896709 3.415898 2.151854 14 H 4.741732 4.428486 3.246883 2.127284 2.742627 15 O 5.172606 4.363713 2.947679 2.509683 3.768666 16 S 5.363013 4.221736 2.931605 3.251996 4.661027 17 O 6.119187 4.867643 3.770030 4.333684 5.725164 18 H 4.795964 4.476050 3.282442 2.154066 2.782529 19 H 4.065692 2.731127 2.130657 3.294143 4.476894 6 7 8 9 10 6 C 0.000000 7 H 4.727413 0.000000 8 H 2.163929 4.793383 0.000000 9 H 3.414010 2.677076 2.481596 0.000000 10 C 4.294817 1.125842 4.644073 2.688032 0.000000 11 C 3.782114 3.759737 5.394958 4.716626 2.998881 12 H 2.152222 5.317130 4.305693 4.983558 4.696605 13 H 1.087826 5.788516 2.486567 4.307527 5.382500 14 H 4.052696 4.676956 5.803660 5.344409 3.770438 15 O 4.933269 3.417290 6.240506 5.017427 2.660523 16 S 5.543568 2.446983 6.331838 4.535120 1.851991 17 O 6.481945 2.384987 6.997865 4.941376 2.434253 18 H 4.103756 4.306379 5.860284 5.388421 3.768659 19 H 4.780611 1.751515 4.798025 2.615436 1.109062 11 12 13 14 15 11 C 0.000000 12 H 2.682126 0.000000 13 H 4.647390 2.480235 0.000000 14 H 1.118669 2.659437 4.792324 0.000000 15 O 1.398314 4.072494 5.887383 1.976861 0.000000 16 S 2.766483 5.244680 6.599791 3.426899 1.618278 17 O 3.974210 6.370630 7.552239 4.768886 2.863637 18 H 1.115725 2.689607 4.844111 1.800468 2.049230 19 H 3.827953 5.402029 5.845880 4.400305 3.406018 16 17 18 19 16 S 0.000000 17 O 1.431705 0.000000 18 H 3.447010 4.433698 0.000000 19 H 2.388056 2.874895 4.725042 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 -2.992881 -1.078977 0.004699 2 6 0 -1.684826 -1.542094 0.092686 3 6 0 -0.605113 -0.623597 0.073589 4 6 0 -0.866028 0.749192 -0.040933 5 6 0 -2.198942 1.207184 -0.127077 6 6 0 -3.251477 0.300868 -0.105321 7 1 0 0.907546 -1.850588 -0.755084 8 1 0 -3.822562 -1.782684 0.018209 9 1 0 -1.487543 -2.609200 0.169466 10 6 0 0.778866 -1.164483 0.128217 11 6 0 0.229477 1.778583 -0.044479 12 1 0 -2.401213 2.275393 -0.207120 13 1 0 -4.278118 0.654431 -0.171406 14 1 0 0.045882 2.469520 0.815939 15 8 0 1.555476 1.380069 0.150956 16 16 0 2.269746 -0.070119 0.225768 17 8 0 3.096802 -0.921758 -0.574526 18 1 0 0.173106 2.386835 -0.978124 19 1 0 0.874292 -1.848345 0.996113 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3317079 0.6666134 0.5307135 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 338.4595784871 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.004108 0.000218 0.005874 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.551265548114E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9984 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 -0.000105840 0.003357936 -0.000103765 2 6 0.002526580 0.006017095 0.000066045 3 6 0.002932578 0.004234185 -0.001636432 4 6 0.002776446 -0.006483766 0.000788702 5 6 0.004494760 -0.001295500 0.000436082 6 6 -0.000230696 -0.004145915 0.000281765 7 1 0.002909430 0.004470475 0.003229147 8 1 -0.000437673 -0.000143458 0.000029078 9 1 0.000267742 0.000278497 0.000226789 10 6 -0.012250617 -0.011417975 0.003046851 11 6 -0.022821911 0.011243087 -0.003151085 12 1 0.000262807 -0.000663941 -0.000258957 13 1 -0.000281143 -0.000230951 -0.000131444 14 1 0.002260003 0.001875489 0.000151869 15 8 0.014643104 0.000270515 -0.001516865 16 16 -0.021242998 -0.004586794 0.016834109 17 8 0.019425537 0.000757971 -0.019349904 18 1 0.004603493 -0.003077076 0.000266660 19 1 0.000268398 -0.000459874 0.000791355 ------------------------------------------------------------------- Cartesian Forces: Max 0.022821911 RMS 0.007163387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022109968 RMS 0.004153103 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -6.37D-03 DEPred=-3.86D-03 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.5366D+00 1.3200D+00 Trust test= 1.65D+00 RLast= 4.40D-01 DXMaxT set to 1.51D+00 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00905 0.01303 0.01601 0.01680 Eigenvalues --- 0.02028 0.02051 0.02076 0.02128 0.02131 Eigenvalues --- 0.02165 0.02682 0.03217 0.04930 0.06032 Eigenvalues --- 0.06553 0.07986 0.11336 0.12012 0.13025 Eigenvalues --- 0.13590 0.15954 0.15991 0.16000 0.16000 Eigenvalues --- 0.19613 0.20431 0.21188 0.22000 0.22736 Eigenvalues --- 0.24376 0.24393 0.24948 0.29145 0.32282 Eigenvalues --- 0.32616 0.33296 0.34686 0.34858 0.34947 Eigenvalues --- 0.35054 0.35183 0.38337 0.41001 0.43594 Eigenvalues --- 0.44296 0.46108 0.47182 0.55932 0.65008 Eigenvalues --- 0.99422 RFO step: Lambda=-1.41319002D-02 EMin= 1.76104668D-03 Quartic linear search produced a step of 1.46647. Iteration 1 RMS(Cart)= 0.08542611 RMS(Int)= 0.04233904 Iteration 2 RMS(Cart)= 0.05513831 RMS(Int)= 0.00697713 Iteration 3 RMS(Cart)= 0.00540207 RMS(Int)= 0.00406151 Iteration 4 RMS(Cart)= 0.00001773 RMS(Int)= 0.00406150 Iteration 5 RMS(Cart)= 0.00000020 RMS(Int)= 0.00406150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62749 -0.00109 0.00015 -0.00280 -0.00244 2.62504 R2 2.66106 -0.00561 0.00907 -0.01665 -0.00722 2.65384 R3 2.05603 0.00042 -0.00081 0.00162 0.00080 2.05684 R4 2.67900 -0.00498 0.00224 -0.01206 -0.00998 2.66903 R5 2.05584 -0.00021 -0.00091 -0.00149 -0.00241 2.05343 R6 2.64949 -0.00226 0.01671 -0.00118 0.01607 2.66556 R7 2.80988 -0.00339 -0.00609 -0.00665 -0.01142 2.79846 R8 2.66836 -0.00343 0.00522 -0.01005 -0.00503 2.66332 R9 2.84075 -0.00126 0.01843 -0.00281 0.01576 2.85651 R10 2.62510 0.00028 0.00067 0.00020 0.00103 2.62613 R11 2.06005 -0.00069 0.00097 -0.00307 -0.00210 2.05796 R12 2.05569 0.00020 -0.00018 0.00070 0.00051 2.05621 R13 2.12753 -0.00485 0.01314 -0.01192 0.00121 2.12875 R14 3.49976 0.00326 -0.02974 0.00484 -0.02510 3.47465 R15 2.09582 0.00092 -0.02276 0.01617 -0.00660 2.08923 R16 2.11398 0.00084 0.00888 0.00439 0.01327 2.12725 R17 2.64243 0.01060 0.00137 0.00298 0.00406 2.64649 R18 2.10841 -0.00224 0.00663 -0.01106 -0.00443 2.10398 R19 3.05810 0.00263 -0.03103 0.04129 0.00861 3.06672 R20 2.70553 0.02211 0.00409 0.03247 0.03657 2.74210 A1 2.09912 -0.00094 0.00721 -0.00491 0.00248 2.10160 A2 2.09577 0.00065 -0.00583 0.00592 -0.00001 2.09576 A3 2.08829 0.00029 -0.00138 -0.00103 -0.00252 2.08577 A4 2.09422 0.00283 -0.01573 0.01299 -0.00308 2.09114 A5 2.09645 -0.00108 0.01136 -0.00395 0.00752 2.10398 A6 2.09249 -0.00175 0.00434 -0.00901 -0.00453 2.08796 A7 2.08718 -0.00155 0.01252 -0.00795 0.00457 2.09175 A8 2.06316 -0.00365 0.01546 -0.01302 0.00344 2.06660 A9 2.13221 0.00515 -0.02860 0.02034 -0.01033 2.12188 A10 2.09235 -0.00056 -0.00204 -0.00468 -0.00636 2.08599 A11 2.13537 0.00454 -0.01493 0.03090 0.01360 2.14897 A12 2.05519 -0.00397 0.01658 -0.02565 -0.00762 2.04756 A13 2.09747 0.00163 -0.01022 0.01006 -0.00061 2.09686 A14 2.09146 -0.00093 0.00616 -0.00694 -0.00058 2.09088 A15 2.09425 -0.00069 0.00406 -0.00309 0.00117 2.09541 A16 2.09600 -0.00141 0.00831 -0.00547 0.00298 2.09898 A17 2.09040 0.00039 -0.00186 -0.00130 -0.00324 2.08716 A18 2.09679 0.00102 -0.00644 0.00679 0.00026 2.09705 A19 1.87469 0.00188 0.01433 -0.01098 0.00350 1.87820 A20 2.13680 -0.00570 0.02025 -0.04738 -0.03064 2.10616 A21 1.91042 0.00451 -0.06516 0.06175 -0.00245 1.90797 A22 1.88539 -0.00087 0.02692 -0.02891 -0.00199 1.88340 A23 1.80119 -0.00002 -0.02956 0.01376 -0.01647 1.78471 A24 1.82749 0.00097 0.02597 0.02194 0.04926 1.87674 A25 1.87709 0.00340 -0.04050 0.03012 -0.00569 1.87140 A26 2.08930 -0.00727 0.04266 -0.02599 0.01239 2.10168 A27 1.91608 0.00542 -0.00817 0.02880 0.01685 1.93293 A28 1.79688 0.00012 0.00043 -0.01707 -0.01781 1.77907 A29 1.87404 -0.00013 -0.03112 0.01231 -0.01950 1.85454 A30 1.89678 -0.00124 0.02921 -0.02576 0.00623 1.90301 A31 2.31911 0.00003 -0.05682 -0.02531 -0.08877 2.23035 A32 1.74344 0.00293 0.02845 0.04013 0.06723 1.81066 A33 1.65499 0.01179 0.07039 0.12066 0.21403 1.86902 A34 2.43748 -0.01287 -0.23304 -0.20197 -0.43685 2.00062 D1 0.00146 0.00032 -0.00534 0.01080 0.00590 0.00736 D2 -3.13292 0.00026 0.00953 0.00408 0.01471 -3.11821 D3 3.14052 0.00010 -0.00572 0.00299 -0.00291 3.13761 D4 0.00614 0.00004 0.00915 -0.00373 0.00590 0.01204 D5 0.00050 -0.00009 -0.00178 -0.00637 -0.00861 -0.00811 D6 -3.13921 -0.00028 0.00690 -0.01399 -0.00754 3.13644 D7 -3.13857 0.00013 -0.00140 0.00140 0.00015 -3.13842 D8 0.00491 -0.00006 0.00729 -0.00623 0.00122 0.00613 D9 -0.00546 -0.00026 0.00894 -0.00359 0.00580 0.00034 D10 -3.10960 0.00085 0.03267 0.01456 0.04950 -3.06010 D11 3.12893 -0.00020 -0.00590 0.00313 -0.00288 3.12605 D12 0.02479 0.00091 0.01782 0.02128 0.04082 0.06561 D13 0.00749 -0.00003 -0.00546 -0.00800 -0.01476 -0.00727 D14 3.12346 0.00041 -0.04787 0.01864 -0.02917 3.09429 D15 3.11009 -0.00139 -0.02957 -0.02766 -0.05956 3.05053 D16 -0.05712 -0.00095 -0.07197 -0.00102 -0.07397 -0.13109 D17 1.02195 0.00344 -0.03982 0.08604 0.04582 1.06776 D18 -3.06747 -0.00073 0.02867 -0.00697 0.02140 -3.04606 D19 -0.92208 0.00038 0.01925 0.04623 0.06435 -0.85774 D20 -2.08117 0.00474 -0.01601 0.10535 0.08996 -1.99121 D21 0.11260 0.00057 0.05248 0.01234 0.06555 0.17815 D22 2.25799 0.00168 0.04306 0.06554 0.10849 2.36648 D23 -0.00558 0.00025 -0.00146 0.01239 0.01216 0.00658 D24 3.13207 0.00034 -0.01272 0.01997 0.00786 3.13993 D25 -3.12272 -0.00029 0.03897 -0.01385 0.02544 -3.09728 D26 0.01493 -0.00020 0.02770 -0.00627 0.02113 0.03606 D27 -2.10646 0.00102 -0.00329 -0.02649 -0.03254 -2.13900 D28 -0.06765 -0.00078 -0.00680 -0.04163 -0.05271 -0.12035 D29 2.14298 -0.00361 0.06255 -0.07334 -0.01504 2.12794 D30 1.01003 0.00150 -0.04480 -0.00012 -0.04665 0.96339 D31 3.04885 -0.00031 -0.04831 -0.01526 -0.06681 2.98203 D32 -1.02371 -0.00313 0.02103 -0.04697 -0.02915 -1.05286 D33 0.00155 -0.00020 0.00520 -0.00525 -0.00050 0.00105 D34 3.14125 -0.00001 -0.00353 0.00239 -0.00158 3.13967 D35 -3.13609 -0.00029 0.01649 -0.01283 0.00381 -3.13227 D36 0.00361 -0.00010 0.00776 -0.00519 0.00273 0.00635 D37 -0.04614 0.00121 0.02832 0.00915 0.04033 -0.00581 D38 -2.52963 0.00937 0.24125 0.16476 0.40150 -2.12813 D39 2.14285 -0.00178 0.09126 -0.07642 0.01825 2.16110 D40 -0.34064 0.00638 0.30418 0.07919 0.37942 0.03878 D41 -2.22933 -0.00172 0.07960 -0.06274 0.02076 -2.20857 D42 1.57037 0.00644 0.29253 0.09287 0.38193 1.95230 D43 0.15077 0.00288 0.12181 0.07258 0.18510 0.33587 D44 2.23074 0.00312 0.09498 0.08297 0.17090 2.40165 D45 -2.06882 0.00253 0.07180 0.07856 0.14312 -1.92570 D46 -0.08686 -0.00307 -0.11937 -0.05367 -0.16498 -0.25185 D47 1.82784 0.01253 -0.10086 0.07671 -0.04787 1.77997 Item Value Threshold Converged? Maximum Force 0.022110 0.000450 NO RMS Force 0.004153 0.000300 NO Maximum Displacement 0.969476 0.001800 NO RMS Displacement 0.131737 0.001200 NO Predicted change in Energy=-1.324712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004333 -1.048151 -0.083128 2 6 0 -1.705562 -1.526922 0.033515 3 6 0 -0.620796 -0.622427 0.030318 4 6 0 -0.861548 0.762138 -0.090849 5 6 0 -2.185618 1.228337 -0.216627 6 6 0 -3.245275 0.329258 -0.213126 7 1 0 0.887371 -1.791995 -0.880205 8 1 0 -3.843251 -1.741618 -0.084894 9 1 0 -1.515227 -2.593837 0.112428 10 6 0 0.754383 -1.171500 0.050530 11 6 0 0.237373 1.798979 -0.043210 12 1 0 -2.376829 2.296465 -0.308895 13 1 0 -4.267703 0.689140 -0.308420 14 1 0 -0.009959 2.508541 0.794959 15 8 0 1.550443 1.426596 0.270599 16 16 0 2.208013 -0.055295 0.198482 17 8 0 3.045314 -0.289404 -0.963276 18 1 0 0.245570 2.408157 -0.975117 19 1 0 0.833790 -1.929589 0.851332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389112 0.000000 3 C 2.423914 1.412388 0.000000 4 C 2.805126 2.442871 1.410554 0.000000 5 C 2.422915 2.807931 2.436181 1.409370 0.000000 6 C 1.404353 2.424242 2.802295 2.425797 1.389687 7 H 4.041534 2.761965 2.114595 3.194588 4.359588 8 H 1.088431 2.151704 3.413222 3.893505 3.403782 9 H 2.155185 1.086629 2.166381 3.425081 3.894447 10 C 3.763114 2.485547 1.480881 2.523921 3.804497 11 C 4.314673 3.852596 2.570032 1.511601 2.495313 12 H 3.410453 3.896938 3.423251 2.167436 1.089023 13 H 2.159871 3.404764 3.890358 3.413878 2.152729 14 H 4.731529 4.442952 3.280359 2.135365 2.719507 15 O 5.195718 4.402391 2.995081 2.527815 3.772910 16 S 5.313531 4.184372 2.889996 3.189688 4.596087 17 O 6.160243 5.009578 3.812938 4.138894 5.497607 18 H 4.827378 4.506562 3.308463 2.171870 2.806769 19 H 4.047387 2.698013 2.120980 3.317720 4.497762 6 7 8 9 10 6 C 0.000000 7 H 4.692917 0.000000 8 H 2.159292 4.797275 0.000000 9 H 3.412262 2.720432 2.486948 0.000000 10 C 4.280076 1.126485 4.634827 2.679180 0.000000 11 C 3.783885 3.744083 5.402690 4.732089 3.016593 12 H 2.152504 5.262785 4.301939 4.983465 4.686198 13 H 1.088098 5.749588 2.477641 4.304785 5.367698 14 H 4.028992 4.701700 5.790692 5.363389 3.831592 15 O 4.943385 3.481859 6.265452 5.058383 2.726215 16 S 5.482303 2.433884 6.288226 4.507119 1.838707 17 O 6.365295 2.630855 7.094563 5.221694 2.655986 18 H 4.133817 4.249964 5.893351 5.413234 3.758296 19 H 4.782701 1.737822 4.773528 2.550508 1.105571 11 12 13 14 15 11 C 0.000000 12 H 2.674347 0.000000 13 H 4.647342 2.481713 0.000000 14 H 1.125690 2.620218 4.759838 0.000000 15 O 1.400464 4.063982 5.893211 1.969876 0.000000 16 S 2.716647 5.177739 6.538045 3.442155 1.622837 17 O 3.618343 6.042729 7.407200 4.500509 2.588773 18 H 1.113380 2.708007 4.875360 1.791240 2.053769 19 H 3.880482 5.432654 5.850470 4.517974 3.480635 16 17 18 19 16 S 0.000000 17 O 1.451057 0.000000 18 H 3.361118 3.887872 0.000000 19 H 2.414059 3.297552 4.743202 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 -3.044928 -0.946578 -0.021372 2 6 0 -1.777201 -1.499015 0.110208 3 6 0 -0.641424 -0.659473 0.105512 4 6 0 -0.799992 0.735347 -0.032308 5 6 0 -2.093647 1.276610 -0.173079 6 6 0 -3.204042 0.441012 -0.167947 7 1 0 0.802064 -1.925156 -0.780997 8 1 0 -3.922914 -1.589870 -0.022043 9 1 0 -1.650104 -2.574275 0.201991 10 6 0 0.699137 -1.287623 0.142001 11 6 0 0.357298 1.706741 0.012514 12 1 0 -2.221455 2.352982 -0.278236 13 1 0 -4.203004 0.858877 -0.274818 14 1 0 0.146072 2.438827 0.841135 15 8 0 1.644155 1.261867 0.340212 16 16 0 2.214466 -0.256592 0.288958 17 8 0 3.044669 -0.552109 -0.863864 18 1 0 0.407535 2.303979 -0.925781 19 1 0 0.728556 -2.040082 0.951462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3568250 0.6684238 0.5442594 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 338.9363940227 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.028218 0.000882 0.016034 Ang= -3.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.674670917631E-01 A.U. after 19 cycles NFock= 18 Conv=0.46D-08 -V/T= 0.9980 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 -0.002969274 0.001729105 -0.000492265 2 6 0.003759515 0.004745413 0.000164991 3 6 0.001995568 0.014308603 -0.005745669 4 6 0.007351290 -0.007934586 0.002817162 5 6 0.005339632 -0.000979795 0.001430375 6 6 -0.001976854 -0.002822588 0.000272407 7 1 0.001421851 0.004233685 0.002376053 8 1 -0.000467051 -0.000430142 0.000237237 9 1 -0.000507387 -0.000667591 0.000500727 10 6 0.001582133 -0.011670926 -0.007914439 11 6 -0.024944376 0.012637370 -0.000361512 12 1 -0.000175568 0.000055858 -0.000416454 13 1 -0.000363218 0.000208501 -0.000239650 14 1 0.001940993 -0.000068937 -0.001328489 15 8 -0.000802082 0.006941803 0.003186963 16 16 0.003639764 -0.015014982 0.011216944 17 8 -0.002328162 -0.001733764 -0.008212072 18 1 0.004158047 -0.004512178 -0.001095176 19 1 0.003345181 0.000975149 0.003602867 ------------------------------------------------------------------- Cartesian Forces: Max 0.024944376 RMS 0.005980367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015870263 RMS 0.003347770 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -1.23D-02 DEPred=-1.32D-02 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 9.40D-01 DXNew= 2.5366D+00 2.8189D+00 Trust test= 9.32D-01 RLast= 9.40D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00960 0.01298 0.01638 0.01696 Eigenvalues --- 0.02029 0.02053 0.02077 0.02129 0.02131 Eigenvalues --- 0.02165 0.02787 0.03251 0.04974 0.06249 Eigenvalues --- 0.07363 0.08808 0.10866 0.11934 0.13364 Eigenvalues --- 0.13723 0.15956 0.15988 0.16000 0.16000 Eigenvalues --- 0.18849 0.20582 0.20806 0.22000 0.22736 Eigenvalues --- 0.24156 0.24373 0.24915 0.29546 0.32323 Eigenvalues --- 0.32625 0.33220 0.34815 0.34859 0.34950 Eigenvalues --- 0.35054 0.35615 0.38602 0.41137 0.43620 Eigenvalues --- 0.44377 0.46085 0.47271 0.54401 0.65695 Eigenvalues --- 0.98378 RFO step: Lambda=-6.60770846D-03 EMin= 1.89963083D-03 Quartic linear search produced a step of 0.04566. Iteration 1 RMS(Cart)= 0.05391314 RMS(Int)= 0.01024155 Iteration 2 RMS(Cart)= 0.01273524 RMS(Int)= 0.00125407 Iteration 3 RMS(Cart)= 0.00028320 RMS(Int)= 0.00121769 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00121769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 0.00191 -0.00011 0.00282 0.00278 2.62782 R2 2.65384 -0.00386 -0.00033 0.00186 0.00164 2.65548 R3 2.05684 0.00063 0.00004 0.00082 0.00086 2.05770 R4 2.66903 -0.00121 -0.00046 0.00372 0.00323 2.67226 R5 2.05343 0.00060 -0.00011 0.00204 0.00193 2.05536 R6 2.66556 -0.00634 0.00073 -0.01168 -0.01111 2.65445 R7 2.79846 0.00310 -0.00052 0.00998 0.00973 2.80818 R8 2.66332 -0.00219 -0.00023 0.00157 0.00128 2.66460 R9 2.85651 -0.00755 0.00072 -0.00763 -0.00723 2.84928 R10 2.62613 0.00135 0.00005 0.00168 0.00176 2.62789 R11 2.05796 0.00012 -0.00010 0.00144 0.00134 2.05930 R12 2.05621 0.00043 0.00002 0.00077 0.00079 2.05700 R13 2.12875 -0.00413 0.00006 0.00224 0.00230 2.13105 R14 3.47465 -0.00692 -0.00115 -0.01266 -0.01348 3.46118 R15 2.08923 0.00218 -0.00030 0.00346 0.00316 2.09239 R16 2.12725 -0.00146 0.00061 0.00329 0.00390 2.13114 R17 2.64649 0.00937 0.00019 -0.00311 -0.00317 2.64333 R18 2.10398 -0.00152 -0.00020 0.00201 0.00181 2.10579 R19 3.06672 0.01587 0.00039 0.11265 0.11299 3.17971 R20 2.74210 0.00551 0.00167 0.00855 0.01022 2.75232 A1 2.10160 -0.00199 0.00011 -0.00389 -0.00375 2.09785 A2 2.09576 0.00093 0.00000 0.00100 0.00098 2.09674 A3 2.08577 0.00105 -0.00012 0.00293 0.00279 2.08857 A4 2.09114 0.00360 -0.00014 0.00713 0.00688 2.09802 A5 2.10398 -0.00241 0.00034 -0.00837 -0.00797 2.09600 A6 2.08796 -0.00119 -0.00021 0.00125 0.00110 2.08906 A7 2.09175 -0.00271 0.00021 -0.00579 -0.00564 2.08612 A8 2.06660 -0.00489 0.00016 -0.00678 -0.00647 2.06013 A9 2.12188 0.00762 -0.00047 0.01355 0.01289 2.13477 A10 2.08599 0.00099 -0.00029 0.00302 0.00293 2.08892 A11 2.14897 0.00432 0.00062 -0.00016 -0.00059 2.14839 A12 2.04756 -0.00530 -0.00035 -0.00373 -0.00357 2.04400 A13 2.09686 0.00242 -0.00003 0.00420 0.00400 2.10086 A14 2.09088 -0.00102 -0.00003 -0.00101 -0.00095 2.08993 A15 2.09541 -0.00140 0.00005 -0.00320 -0.00307 2.09234 A16 2.09898 -0.00233 0.00014 -0.00473 -0.00460 2.09437 A17 2.08716 0.00125 -0.00015 0.00350 0.00334 2.09050 A18 2.09705 0.00107 0.00001 0.00122 0.00122 2.09827 A19 1.87820 0.00249 0.00016 -0.02429 -0.02428 1.85392 A20 2.10616 -0.00544 -0.00140 0.00979 0.00870 2.11486 A21 1.90797 0.00471 -0.00011 0.03555 0.03543 1.94340 A22 1.88340 0.00009 -0.00009 -0.01203 -0.01300 1.87039 A23 1.78471 0.00113 -0.00075 0.02135 0.02067 1.80538 A24 1.87674 -0.00198 0.00225 -0.02818 -0.02571 1.85103 A25 1.87140 0.00472 -0.00026 -0.00046 -0.00098 1.87042 A26 2.10168 -0.00775 0.00057 -0.00892 -0.01019 2.09150 A27 1.93293 0.00244 0.00077 0.00478 0.00652 1.93945 A28 1.77907 0.00111 -0.00081 -0.00779 -0.00841 1.77066 A29 1.85454 0.00095 -0.00089 0.01942 0.01840 1.87295 A30 1.90301 -0.00043 0.00028 -0.00377 -0.00268 1.90033 A31 2.23035 0.00162 -0.00405 -0.00643 -0.01138 2.21897 A32 1.81066 0.00001 0.00307 -0.03053 -0.03039 1.78027 A33 1.86902 -0.00742 0.00977 -0.06535 -0.06257 1.80644 A34 2.00062 -0.00007 -0.01995 -0.11498 -0.14064 1.85998 D1 0.00736 0.00002 0.00027 -0.00430 -0.00405 0.00331 D2 -3.11821 -0.00017 0.00067 -0.00549 -0.00463 -3.12283 D3 3.13761 0.00005 -0.00013 -0.00038 -0.00061 3.13700 D4 0.01204 -0.00015 0.00027 -0.00157 -0.00118 0.01086 D5 -0.00811 -0.00024 -0.00039 -0.00641 -0.00693 -0.01504 D6 3.13644 -0.00022 -0.00034 0.00077 0.00044 3.13688 D7 -3.13842 -0.00026 0.00001 -0.01030 -0.01035 3.13441 D8 0.00613 -0.00025 0.00006 -0.00312 -0.00298 0.00315 D9 0.00034 0.00047 0.00026 0.01390 0.01440 0.01474 D10 -3.06010 -0.00027 0.00226 -0.00038 0.00237 -3.05774 D11 3.12605 0.00065 -0.00013 0.01499 0.01489 3.14094 D12 0.06561 -0.00008 0.00186 0.00071 0.00285 0.06847 D13 -0.00727 -0.00072 -0.00067 -0.01281 -0.01377 -0.02104 D14 3.09429 -0.00022 -0.00133 -0.03942 -0.04160 3.05270 D15 3.05053 -0.00057 -0.00272 0.00093 -0.00216 3.04837 D16 -0.13109 -0.00008 -0.00338 -0.02568 -0.02999 -0.16109 D17 1.06776 0.00257 0.00209 0.04175 0.04328 1.11104 D18 -3.04606 0.00073 0.00098 0.00986 0.00952 -3.03654 D19 -0.85774 -0.00216 0.00294 0.01230 0.01506 -0.84268 D20 -1.99121 0.00234 0.00411 0.02818 0.03182 -1.95939 D21 0.17815 0.00050 0.00299 -0.00371 -0.00194 0.17621 D22 2.36648 -0.00239 0.00495 -0.00127 0.00360 2.37008 D23 0.00658 0.00050 0.00056 0.00217 0.00290 0.00948 D24 3.13993 0.00060 0.00036 0.00013 0.00046 3.14038 D25 -3.09728 -0.00018 0.00116 0.02718 0.02903 -3.06825 D26 0.03606 -0.00008 0.00097 0.02515 0.02659 0.06265 D27 -2.13900 0.00002 -0.00149 0.00161 0.00059 -2.13841 D28 -0.12035 0.00041 -0.00241 -0.01461 -0.01745 -0.13780 D29 2.12794 -0.00507 -0.00069 -0.02377 -0.02434 2.10360 D30 0.96339 0.00064 -0.00213 -0.02431 -0.02644 0.93695 D31 2.98203 0.00103 -0.00305 -0.04053 -0.04447 2.93756 D32 -1.05286 -0.00445 -0.00133 -0.04969 -0.05136 -1.10422 D33 0.00105 0.00001 -0.00002 0.00751 0.00757 0.00861 D34 3.13967 -0.00001 -0.00007 0.00029 0.00016 3.13983 D35 -3.13227 -0.00010 0.00017 0.00954 0.01000 -3.12227 D36 0.00635 -0.00011 0.00012 0.00232 0.00260 0.00894 D37 -0.00581 -0.00085 0.00184 0.05787 0.06112 0.05531 D38 -2.12813 0.00276 0.01833 0.23677 0.25414 -1.87399 D39 2.16110 -0.00158 0.00083 0.02018 0.02195 2.18305 D40 0.03878 0.00203 0.01732 0.19908 0.21497 0.25375 D41 -2.20857 -0.00115 0.00095 0.02632 0.02833 -2.18024 D42 1.95230 0.00246 0.01744 0.20523 0.22135 2.17364 D43 0.33587 -0.00224 0.00845 0.09098 0.10075 0.43662 D44 2.40165 0.00038 0.00780 0.07933 0.08752 2.48917 D45 -1.92570 0.00180 0.00654 0.09613 0.10329 -1.82241 D46 -0.25185 0.00156 -0.00753 -0.10251 -0.11185 -0.36370 D47 1.77997 -0.00744 -0.00219 -0.25842 -0.25528 1.52469 Item Value Threshold Converged? Maximum Force 0.015870 0.000450 NO RMS Force 0.003348 0.000300 NO Maximum Displacement 0.401184 0.001800 NO RMS Displacement 0.063669 0.001200 NO Predicted change in Energy=-4.245610D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998560 -1.044557 -0.083929 2 6 0 -1.699065 -1.520581 0.051836 3 6 0 -0.606944 -0.622437 0.034981 4 6 0 -0.845543 0.755037 -0.101932 5 6 0 -2.167513 1.223804 -0.246453 6 6 0 -3.234209 0.331633 -0.242711 7 1 0 0.885854 -1.789519 -0.873728 8 1 0 -3.838341 -1.737639 -0.075077 9 1 0 -1.517430 -2.587778 0.157106 10 6 0 0.765520 -1.190831 0.074323 11 6 0 0.245933 1.791906 -0.018438 12 1 0 -2.353788 2.292337 -0.351601 13 1 0 -4.253895 0.696309 -0.352811 14 1 0 -0.035441 2.505572 0.808204 15 8 0 1.536267 1.414442 0.367784 16 16 0 2.235986 -0.108704 0.220609 17 8 0 2.833017 -0.165013 -1.106671 18 1 0 0.310147 2.384086 -0.960218 19 1 0 0.864161 -1.951194 0.873142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390582 0.000000 3 C 2.431492 1.414099 0.000000 4 C 2.806126 2.435279 1.404674 0.000000 5 C 2.421263 2.800012 2.433760 1.410047 0.000000 6 C 1.405219 2.423658 2.808894 2.429982 1.390620 7 H 4.033289 2.758769 2.101495 3.173038 4.335509 8 H 1.088887 2.154002 3.420193 3.894997 3.404583 9 H 2.152528 1.087651 2.169439 3.419496 3.887625 10 C 3.770244 2.486648 1.486027 2.532389 3.812616 11 C 4.310051 3.841942 2.561114 1.507775 2.489869 12 H 3.409140 3.889699 3.420061 2.168047 1.089732 13 H 2.163048 3.406684 3.897400 3.418078 2.154659 14 H 4.709500 4.421498 3.272450 2.132835 2.702028 15 O 5.178356 4.379675 2.975396 2.515644 3.759203 16 S 5.326258 4.184077 2.894931 3.216504 4.624340 17 O 5.985557 4.870264 3.653209 3.922728 5.260616 18 H 4.844690 4.506397 3.297068 2.173954 2.827457 19 H 4.081493 2.725820 2.152268 3.346273 4.530469 6 7 8 9 10 6 C 0.000000 7 H 4.676792 0.000000 8 H 2.162167 4.791509 0.000000 9 H 3.410300 2.734156 2.482594 0.000000 10 C 4.291415 1.127701 4.638627 2.677718 0.000000 11 C 3.780751 3.737329 5.398351 4.724606 3.029075 12 H 2.152059 5.237313 4.303612 4.977329 4.695099 13 H 1.088518 5.733037 2.484738 4.305053 5.379430 14 H 4.007811 4.703774 5.766028 5.344384 3.852729 15 O 4.929768 3.497107 6.246451 5.038573 2.732694 16 S 5.507412 2.417761 6.295896 4.498663 1.831575 17 O 6.148521 2.546513 6.931404 5.137442 2.592604 18 H 4.158105 4.214013 5.914563 5.413676 3.749357 19 H 4.822143 1.754470 4.801901 2.567084 1.107245 11 12 13 14 15 11 C 0.000000 12 H 2.668328 0.000000 13 H 4.643338 2.481474 0.000000 14 H 1.127753 2.601028 4.734632 0.000000 15 O 1.398788 4.052251 5.878856 1.963365 0.000000 16 S 2.762204 5.211376 6.564709 3.512704 1.682629 17 O 3.421518 5.788924 7.178754 4.361975 2.519971 18 H 1.114339 2.734115 4.903878 1.805964 2.051138 19 H 3.897168 5.464681 5.891241 4.547116 3.469095 16 17 18 19 16 S 0.000000 17 O 1.456465 0.000000 18 H 3.364106 3.589461 0.000000 19 H 2.387985 3.314589 4.739493 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 -3.036443 -0.923904 -0.017054 2 6 0 -1.770748 -1.481915 0.125620 3 6 0 -0.623009 -0.656037 0.108386 4 6 0 -0.771965 0.733240 -0.035941 5 6 0 -2.060527 1.285413 -0.187416 6 6 0 -3.182466 0.463793 -0.183233 7 1 0 0.794490 -1.921316 -0.789413 8 1 0 -3.919137 -1.561433 -0.007899 9 1 0 -1.658554 -2.558054 0.236621 10 6 0 0.709870 -1.311405 0.155339 11 6 0 0.383736 1.698095 0.046510 12 1 0 -2.177266 2.363183 -0.298319 13 1 0 -4.176190 0.892803 -0.298711 14 1 0 0.146209 2.432507 0.868731 15 8 0 1.645820 1.240276 0.439132 16 16 0 2.246481 -0.325471 0.301718 17 8 0 2.842969 -0.426714 -1.023137 18 1 0 0.489018 2.280211 -0.897846 19 1 0 0.756740 -2.072548 0.958119 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3067350 0.6797887 0.5569555 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 339.7535622520 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011121 -0.003980 0.002798 Ang= -1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.697621416457E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9980 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 -0.001014894 0.002112111 -0.000445147 2 6 0.002712684 0.003547913 -0.000563103 3 6 0.002535342 0.006957819 -0.001964277 4 6 0.004871841 -0.004834528 0.004074223 5 6 0.003018877 -0.001263990 0.000825653 6 6 -0.000504553 -0.002608458 0.000619648 7 1 0.001829266 0.003003600 0.002520577 8 1 -0.000043474 -0.000053227 0.000158962 9 1 -0.000130552 -0.000104864 0.000349671 10 6 0.001859848 -0.011598491 -0.001896538 11 6 -0.019322332 0.009932597 -0.001108458 12 1 0.000049592 -0.000220497 -0.000480141 13 1 0.000067726 -0.000052069 -0.000305418 14 1 0.002182869 0.000137534 -0.002589041 15 8 0.010576486 -0.006995163 0.010313225 16 16 -0.017517710 0.008702874 -0.006460741 17 8 0.007007239 -0.003025562 -0.004847215 18 1 0.003403898 -0.004337706 -0.000118285 19 1 -0.001582154 0.000700108 0.001916406 ------------------------------------------------------------------- Cartesian Forces: Max 0.019322332 RMS 0.005336276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008144959 RMS 0.002587141 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.30D-03 DEPred=-4.25D-03 R= 5.41D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 4.2660D+00 1.7180D+00 Trust test= 5.41D-01 RLast= 5.73D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00478 0.01162 0.01311 0.01647 0.01733 Eigenvalues --- 0.02031 0.02052 0.02078 0.02128 0.02132 Eigenvalues --- 0.02165 0.02753 0.03395 0.04840 0.05896 Eigenvalues --- 0.07205 0.10519 0.11848 0.12125 0.13277 Eigenvalues --- 0.14886 0.15923 0.15994 0.15999 0.16008 Eigenvalues --- 0.18824 0.19536 0.20695 0.22000 0.22572 Eigenvalues --- 0.23175 0.24221 0.24660 0.27436 0.32286 Eigenvalues --- 0.32607 0.32867 0.33791 0.34855 0.34876 Eigenvalues --- 0.34957 0.35057 0.38333 0.40805 0.43508 Eigenvalues --- 0.44058 0.46018 0.46981 0.52073 0.65873 Eigenvalues --- 0.98141 RFO step: Lambda=-5.72679985D-03 EMin= 4.77965240D-03 Quartic linear search produced a step of -0.24802. Iteration 1 RMS(Cart)= 0.03881241 RMS(Int)= 0.00215865 Iteration 2 RMS(Cart)= 0.00197019 RMS(Int)= 0.00092725 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00092725 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62782 -0.00015 -0.00069 0.00699 0.00626 2.63408 R2 2.65548 -0.00378 -0.00041 -0.00728 -0.00775 2.64773 R3 2.05770 0.00007 -0.00021 0.00235 0.00214 2.05984 R4 2.67226 -0.00278 -0.00080 -0.00022 -0.00099 2.67127 R5 2.05536 0.00011 -0.00048 0.00563 0.00515 2.06051 R6 2.65445 -0.00336 0.00276 -0.01487 -0.01181 2.64264 R7 2.80818 -0.00214 -0.00241 -0.00278 -0.00511 2.80308 R8 2.66460 -0.00207 -0.00032 -0.00062 -0.00090 2.66370 R9 2.84928 -0.00352 0.00179 -0.02344 -0.02150 2.82778 R10 2.62789 0.00012 -0.00044 0.00727 0.00680 2.63469 R11 2.05930 -0.00018 -0.00033 0.00162 0.00128 2.06058 R12 2.05700 -0.00005 -0.00020 0.00098 0.00079 2.05779 R13 2.13105 -0.00352 -0.00057 -0.02394 -0.02451 2.10654 R14 3.46118 -0.00446 0.00334 0.00243 0.00565 3.46683 R15 2.09239 0.00076 -0.00078 -0.00578 -0.00656 2.08583 R16 2.13114 -0.00236 -0.00097 -0.01609 -0.01706 2.11409 R17 2.64333 0.00814 0.00079 0.04587 0.04652 2.68985 R18 2.10579 -0.00201 -0.00045 -0.01381 -0.01426 2.09153 R19 3.17971 -0.00412 -0.02802 0.01983 -0.00835 3.17135 R20 2.75232 0.00741 -0.00253 0.02646 0.02392 2.77624 A1 2.09785 -0.00102 0.00093 -0.01065 -0.00975 2.08810 A2 2.09674 0.00048 -0.00024 0.00168 0.00145 2.09819 A3 2.08857 0.00055 -0.00069 0.00899 0.00831 2.09688 A4 2.09802 0.00191 -0.00171 0.02392 0.02228 2.12030 A5 2.09600 -0.00109 0.00198 -0.01709 -0.01515 2.08085 A6 2.08906 -0.00082 -0.00027 -0.00678 -0.00709 2.08197 A7 2.08612 -0.00080 0.00140 -0.01788 -0.01668 2.06944 A8 2.06013 -0.00358 0.00161 -0.03327 -0.03213 2.02800 A9 2.13477 0.00437 -0.00320 0.05311 0.05021 2.18498 A10 2.08892 -0.00045 -0.00073 0.00119 0.00012 2.08904 A11 2.14839 0.00400 0.00015 0.02644 0.02708 2.17546 A12 2.04400 -0.00352 0.00088 -0.02587 -0.02565 2.01834 A13 2.10086 0.00146 -0.00099 0.01553 0.01462 2.11548 A14 2.08993 -0.00071 0.00024 -0.00459 -0.00439 2.08554 A15 2.09234 -0.00075 0.00076 -0.01091 -0.01020 2.08215 A16 2.09437 -0.00111 0.00114 -0.01277 -0.01165 2.08272 A17 2.09050 0.00055 -0.00083 0.00991 0.00909 2.09959 A18 2.09827 0.00056 -0.00030 0.00286 0.00257 2.10084 A19 1.85392 0.00411 0.00602 0.04822 0.05305 1.90697 A20 2.11486 -0.00765 -0.00216 -0.05694 -0.05939 2.05547 A21 1.94340 0.00064 -0.00879 0.01380 0.00378 1.94718 A22 1.87039 -0.00051 0.00322 -0.02890 -0.02444 1.84595 A23 1.80538 0.00030 -0.00513 0.04727 0.04140 1.84678 A24 1.85103 0.00407 0.00638 -0.00814 -0.00294 1.84809 A25 1.87042 0.00345 0.00024 0.06834 0.06817 1.93859 A26 2.09150 -0.00533 0.00253 -0.06805 -0.06590 2.02560 A27 1.93945 0.00224 -0.00162 0.02735 0.02024 1.95969 A28 1.77066 0.00060 0.00209 0.01058 0.01422 1.78487 A29 1.87295 0.00037 -0.00456 0.04641 0.03960 1.91255 A30 1.90033 -0.00081 0.00066 -0.06728 -0.06898 1.83135 A31 2.21897 -0.00332 0.00282 0.02876 0.03198 2.25095 A32 1.78027 0.00723 0.00754 0.01265 0.02011 1.80038 A33 1.80644 0.00245 0.01552 -0.00315 0.01266 1.81911 A34 1.85998 0.00318 0.03488 0.04923 0.08499 1.94497 D1 0.00331 0.00008 0.00100 -0.00233 -0.00122 0.00209 D2 -3.12283 0.00013 0.00115 -0.00608 -0.00466 -3.12749 D3 3.13700 -0.00007 0.00015 -0.00038 -0.00024 3.13676 D4 0.01086 -0.00001 0.00029 -0.00414 -0.00368 0.00718 D5 -0.01504 -0.00029 0.00172 -0.01124 -0.00958 -0.02462 D6 3.13688 -0.00036 -0.00011 -0.01049 -0.01060 3.12627 D7 3.13441 -0.00014 0.00257 -0.01314 -0.01053 3.12389 D8 0.00315 -0.00021 0.00074 -0.01240 -0.01155 -0.00840 D9 0.01474 0.00052 -0.00357 0.02736 0.02363 0.03837 D10 -3.05774 0.00036 -0.00059 -0.00593 -0.00559 -3.06333 D11 3.14094 0.00046 -0.00369 0.03101 0.02699 -3.11525 D12 0.06847 0.00030 -0.00071 -0.00228 -0.00222 0.06624 D13 -0.02104 -0.00085 0.00341 -0.03848 -0.03471 -0.05574 D14 3.05270 -0.00052 0.01032 -0.00762 0.00388 3.05657 D15 3.04837 -0.00103 0.00054 -0.00741 -0.00633 3.04204 D16 -0.16109 -0.00069 0.00744 0.02344 0.03226 -0.12883 D17 1.11104 0.00127 -0.01073 0.05693 0.04752 1.15856 D18 -3.03654 -0.00130 -0.00236 0.01912 0.01705 -3.01949 D19 -0.84268 -0.00160 -0.00373 -0.03096 -0.03464 -0.87732 D20 -1.95939 0.00134 -0.00789 0.02577 0.01923 -1.94016 D21 0.17621 -0.00124 0.00048 -0.01204 -0.01124 0.16498 D22 2.37008 -0.00154 -0.00089 -0.06212 -0.06292 2.30716 D23 0.00948 0.00065 -0.00072 0.02540 0.02486 0.03434 D24 3.14038 0.00069 -0.00011 0.02855 0.02845 -3.11435 D25 -3.06825 0.00005 -0.00720 -0.00558 -0.01229 -3.08054 D26 0.06265 0.00009 -0.00660 -0.00243 -0.00869 0.05396 D27 -2.13841 -0.00014 -0.00015 -0.05374 -0.05256 -2.19098 D28 -0.13780 0.00009 0.00433 -0.02820 -0.02471 -0.16251 D29 2.10360 -0.00384 0.00604 -0.16472 -0.15980 1.94380 D30 0.93695 0.00029 0.00656 -0.02271 -0.01455 0.92240 D31 2.93756 0.00052 0.01103 0.00284 0.01331 2.95087 D32 -1.10422 -0.00341 0.01274 -0.13369 -0.12178 -1.22601 D33 0.00861 -0.00006 -0.00188 -0.00014 -0.00199 0.00663 D34 3.13983 0.00001 -0.00004 -0.00085 -0.00093 3.13891 D35 -3.12227 -0.00010 -0.00248 -0.00334 -0.00561 -3.12789 D36 0.00894 -0.00003 -0.00064 -0.00405 -0.00455 0.00439 D37 0.05531 0.00326 -0.01516 0.00576 -0.00902 0.04629 D38 -1.87399 -0.00337 -0.06303 -0.05047 -0.11335 -1.98734 D39 2.18305 0.00282 -0.00544 0.00416 -0.00021 2.18284 D40 0.25375 -0.00381 -0.05332 -0.05207 -0.10454 0.14921 D41 -2.18024 0.00471 -0.00703 0.04181 0.03481 -2.14543 D42 2.17364 -0.00192 -0.05490 -0.01442 -0.06952 2.10413 D43 0.43662 0.00048 -0.02499 0.02292 -0.00041 0.43621 D44 2.48917 0.00249 -0.02171 0.08159 0.05990 2.54907 D45 -1.82241 0.00288 -0.02562 0.11378 0.08474 -1.73767 D46 -0.36370 -0.00310 0.02774 -0.02194 0.00483 -0.35887 D47 1.52469 0.00337 0.06331 -0.00470 0.05864 1.58332 Item Value Threshold Converged? Maximum Force 0.008145 0.000450 NO RMS Force 0.002587 0.000300 NO Maximum Displacement 0.158562 0.001800 NO RMS Displacement 0.038734 0.001200 NO Predicted change in Energy=-3.497146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999299 -1.043243 -0.080694 2 6 0 -1.687069 -1.498359 0.037060 3 6 0 -0.591282 -0.605631 0.015173 4 6 0 -0.847690 0.765680 -0.081568 5 6 0 -2.174695 1.219665 -0.222415 6 6 0 -3.246590 0.328111 -0.226875 7 1 0 0.922644 -1.791500 -0.898902 8 1 0 -3.828639 -1.750431 -0.065732 9 1 0 -1.501611 -2.568174 0.137174 10 6 0 0.757072 -1.223095 0.045625 11 6 0 0.198118 1.833666 -0.011566 12 1 0 -2.368749 2.287920 -0.323271 13 1 0 -4.266583 0.694034 -0.334069 14 1 0 -0.047323 2.585765 0.779417 15 8 0 1.501795 1.408176 0.369839 16 16 0 2.204027 -0.108333 0.216689 17 8 0 2.916924 -0.243439 -1.060748 18 1 0 0.338409 2.347861 -0.981572 19 1 0 0.846696 -1.961800 0.860852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393896 0.000000 3 C 2.449335 1.413575 0.000000 4 C 2.810983 2.417541 1.398426 0.000000 5 C 2.412636 2.773583 2.428034 1.409569 0.000000 6 C 1.401119 2.416146 2.825087 2.442806 1.394219 7 H 4.075659 2.787931 2.129270 3.215787 4.372444 8 H 1.090019 2.158802 3.434762 3.900913 3.403167 9 H 2.148476 1.090376 2.166831 3.404415 3.863945 10 C 3.762796 2.459608 1.483323 2.558645 3.825465 11 C 4.301728 3.828667 2.563988 1.496398 2.460020 12 H 3.398983 3.863993 3.412707 2.165469 1.090412 13 H 2.165257 3.405616 3.913941 3.428953 2.159803 14 H 4.756433 4.463175 3.326405 2.166701 2.719487 15 O 5.145123 4.327533 2.926120 2.477226 3.728657 16 S 5.295007 4.135828 2.846343 3.188390 4.596695 17 O 6.049950 4.896607 3.687316 4.018636 5.363587 18 H 4.842672 4.464704 3.252835 2.172587 2.857418 19 H 4.064718 2.704325 2.149918 3.346378 4.519291 6 7 8 9 10 6 C 0.000000 7 H 4.725133 0.000000 8 H 2.164505 4.823956 0.000000 9 H 3.400874 2.748397 2.474860 0.000000 10 C 4.302302 1.114733 4.617275 2.630450 0.000000 11 C 3.765510 3.801859 5.391053 4.720953 3.107972 12 H 2.149593 5.273167 4.301846 4.954350 4.715302 13 H 1.088934 5.781435 2.497840 4.302225 5.390423 14 H 4.042887 4.787279 5.815086 5.393562 3.961429 15 O 4.906095 3.490422 6.211284 4.988581 2.753782 16 S 5.486024 2.391555 6.258539 4.448471 1.834567 17 O 6.245872 2.529791 6.983101 5.134478 2.617012 18 H 4.183441 4.181205 5.915999 5.366997 3.739270 19 H 4.814751 1.769605 4.770953 2.530997 1.103772 11 12 13 14 15 11 C 0.000000 12 H 2.625321 0.000000 13 H 4.619126 2.478380 0.000000 14 H 1.118726 2.587209 4.756118 0.000000 15 O 1.423407 4.029326 5.854885 1.988527 0.000000 16 S 2.801274 5.190748 6.543388 3.555757 1.678208 17 O 3.578695 5.906775 7.280776 4.491922 2.603267 18 H 1.106793 2.786693 4.935621 1.818370 2.015636 19 H 3.948079 5.459062 5.884464 4.635326 3.467995 16 17 18 19 16 S 0.000000 17 O 1.469123 0.000000 18 H 3.308965 3.656480 0.000000 19 H 2.385924 3.306230 4.714452 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 -3.020324 -0.958378 -0.009701 2 6 0 -1.733981 -1.477924 0.125723 3 6 0 -0.593521 -0.643358 0.093424 4 6 0 -0.778345 0.737103 -0.032137 5 6 0 -2.079372 1.255815 -0.190724 6 6 0 -3.195763 0.420663 -0.184631 7 1 0 0.862342 -1.923663 -0.786957 8 1 0 -3.885090 -1.621530 0.013765 9 1 0 -1.604486 -2.553631 0.248218 10 6 0 0.721015 -1.328617 0.145017 11 6 0 0.320724 1.751078 0.023634 12 1 0 -2.217527 2.330393 -0.313986 13 1 0 -4.194920 0.836333 -0.305797 14 1 0 0.109965 2.530558 0.797933 15 8 0 1.598579 1.266854 0.422008 16 16 0 2.222538 -0.286538 0.303557 17 8 0 2.934654 -0.483791 -0.966208 18 1 0 0.492760 2.237767 -0.955410 19 1 0 0.767876 -2.054412 0.975282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2950309 0.6805666 0.5542795 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 339.3516788578 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.007718 0.002474 -0.005495 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.719603380488E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9979 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 0.002554620 -0.000482871 0.000119196 2 6 -0.002558926 -0.001047273 -0.000689191 3 6 -0.002948394 -0.002987072 -0.000387880 4 6 -0.002364262 0.001770677 0.001073476 5 6 -0.003158676 -0.001273368 0.000824757 6 6 0.002342424 0.001330127 0.000365507 7 1 -0.001799753 -0.001527805 -0.000482566 8 1 0.000649669 0.000459435 0.000043240 9 1 -0.000096747 0.000416848 -0.000136056 10 6 0.006427191 0.003803182 -0.000607898 11 6 0.007415526 -0.002996078 -0.003268867 12 1 0.000062586 -0.000098695 -0.000014375 13 1 0.000587791 -0.000177380 -0.000164500 14 1 0.001174891 -0.001533764 -0.001936932 15 8 0.004640921 -0.004217848 0.008901551 16 16 -0.004858847 0.008081227 -0.008380631 17 8 -0.004439450 0.001122177 0.005908833 18 1 -0.002267295 0.000938945 -0.002576460 19 1 -0.001363272 -0.001580465 0.001408795 ------------------------------------------------------------------- Cartesian Forces: Max 0.008901551 RMS 0.003134820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009549917 RMS 0.001909116 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -2.20D-03 DEPred=-3.50D-03 R= 6.29D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 4.2660D+00 1.1510D+00 Trust test= 6.29D-01 RLast= 3.84D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00963 0.01336 0.01606 0.01696 Eigenvalues --- 0.02031 0.02052 0.02077 0.02128 0.02133 Eigenvalues --- 0.02165 0.02984 0.04161 0.05781 0.06201 Eigenvalues --- 0.07231 0.10544 0.11592 0.11997 0.13148 Eigenvalues --- 0.14799 0.15886 0.15993 0.15999 0.16011 Eigenvalues --- 0.18452 0.20490 0.21079 0.21999 0.22623 Eigenvalues --- 0.23658 0.24484 0.25665 0.26849 0.32379 Eigenvalues --- 0.32597 0.33505 0.34083 0.34857 0.34873 Eigenvalues --- 0.34998 0.35113 0.38208 0.40874 0.43307 Eigenvalues --- 0.44035 0.45997 0.47599 0.52003 0.65202 Eigenvalues --- 0.99395 RFO step: Lambda=-1.78942371D-03 EMin= 4.47273657D-03 Quartic linear search produced a step of -0.22783. Iteration 1 RMS(Cart)= 0.03788962 RMS(Int)= 0.00182251 Iteration 2 RMS(Cart)= 0.00176911 RMS(Int)= 0.00040752 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00040752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63408 -0.00313 -0.00143 -0.00181 -0.00318 2.63091 R2 2.64773 0.00019 0.00177 -0.00301 -0.00115 2.64658 R3 2.05984 -0.00079 -0.00049 -0.00083 -0.00132 2.05852 R4 2.67127 -0.00030 0.00023 -0.00029 -0.00010 2.67117 R5 2.06051 -0.00044 -0.00117 0.00040 -0.00078 2.05974 R6 2.64264 0.00095 0.00269 -0.00036 0.00241 2.64506 R7 2.80308 -0.00042 0.00116 0.00068 0.00218 2.80526 R8 2.66370 0.00008 0.00021 -0.00087 -0.00073 2.66297 R9 2.82778 0.00305 0.00490 -0.00245 0.00233 2.83011 R10 2.63469 -0.00271 -0.00155 -0.00167 -0.00319 2.63150 R11 2.06058 -0.00011 -0.00029 0.00011 -0.00019 2.06039 R12 2.05779 -0.00059 -0.00018 -0.00083 -0.00101 2.05678 R13 2.10654 0.00092 0.00558 -0.00394 0.00165 2.10819 R14 3.46683 -0.00134 -0.00129 -0.02068 -0.02182 3.44501 R15 2.08583 0.00199 0.00150 0.00653 0.00803 2.09385 R16 2.11409 -0.00266 0.00389 -0.00895 -0.00507 2.10902 R17 2.68985 -0.00111 -0.01060 0.01303 0.00213 2.69198 R18 2.09153 0.00241 0.00325 0.00161 0.00486 2.09639 R19 3.17135 -0.00955 0.00190 -0.02901 -0.02736 3.14399 R20 2.77624 -0.00740 -0.00545 0.00363 -0.00182 2.77442 A1 2.08810 0.00075 0.00222 -0.00081 0.00147 2.08957 A2 2.09819 -0.00046 -0.00033 -0.00052 -0.00088 2.09731 A3 2.09688 -0.00030 -0.00189 0.00134 -0.00059 2.09629 A4 2.12030 -0.00150 -0.00508 0.00116 -0.00399 2.11631 A5 2.08085 0.00072 0.00345 -0.00185 0.00164 2.08249 A6 2.08197 0.00078 0.00161 0.00072 0.00237 2.08434 A7 2.06944 0.00143 0.00380 -0.00032 0.00350 2.07293 A8 2.02800 0.00173 0.00732 -0.00371 0.00400 2.03200 A9 2.18498 -0.00317 -0.01144 0.00438 -0.00739 2.17759 A10 2.08904 -0.00111 -0.00003 -0.00230 -0.00213 2.08691 A11 2.17546 -0.00022 -0.00617 0.00701 0.00022 2.17568 A12 2.01834 0.00133 0.00584 -0.00454 0.00187 2.02022 A13 2.11548 -0.00068 -0.00333 0.00192 -0.00154 2.11394 A14 2.08554 0.00030 0.00100 -0.00039 0.00067 2.08621 A15 2.08215 0.00039 0.00232 -0.00148 0.00090 2.08304 A16 2.08272 0.00112 0.00265 -0.00001 0.00268 2.08540 A17 2.09959 -0.00051 -0.00207 0.00090 -0.00120 2.09839 A18 2.10084 -0.00061 -0.00059 -0.00085 -0.00145 2.09939 A19 1.90697 -0.00148 -0.01209 0.01286 0.00080 1.90777 A20 2.05547 -0.00093 0.01353 -0.02602 -0.01270 2.04277 A21 1.94718 -0.00058 -0.00086 -0.01148 -0.01162 1.93557 A22 1.84595 0.00226 0.00557 0.00965 0.01528 1.86123 A23 1.84678 -0.00028 -0.00943 0.00966 0.00027 1.84705 A24 1.84809 0.00123 0.00067 0.00961 0.01025 1.85834 A25 1.93859 -0.00102 -0.01553 0.00724 -0.00756 1.93103 A26 2.02560 0.00336 0.01501 -0.01415 -0.00027 2.02533 A27 1.95969 -0.00200 -0.00461 0.00342 -0.00017 1.95952 A28 1.78487 -0.00258 -0.00324 -0.00654 -0.01017 1.77471 A29 1.91255 0.00027 -0.00902 0.00669 -0.00189 1.91066 A30 1.83135 0.00203 0.01572 0.00310 0.02008 1.85143 A31 2.25095 -0.00602 -0.00729 -0.03275 -0.04110 2.20986 A32 1.80038 0.00598 -0.00458 0.02988 0.02424 1.82462 A33 1.81911 -0.00127 -0.00289 -0.00056 -0.00268 1.81642 A34 1.94497 -0.00148 -0.01936 -0.04913 -0.06755 1.87742 D1 0.00209 0.00009 0.00028 -0.00073 -0.00040 0.00169 D2 -3.12749 0.00005 0.00106 -0.00317 -0.00208 -3.12957 D3 3.13676 0.00006 0.00006 0.00045 0.00053 3.13728 D4 0.00718 0.00002 0.00084 -0.00199 -0.00115 0.00603 D5 -0.02462 0.00008 0.00218 -0.00303 -0.00085 -0.02547 D6 3.12627 -0.00015 0.00242 -0.00793 -0.00557 3.12071 D7 3.12389 0.00011 0.00240 -0.00421 -0.00177 3.12212 D8 -0.00840 -0.00012 0.00263 -0.00910 -0.00649 -0.01489 D9 0.03837 -0.00027 -0.00538 0.00631 0.00090 0.03927 D10 -3.06333 0.00007 0.00127 -0.00305 -0.00177 -3.06510 D11 -3.11525 -0.00023 -0.00615 0.00873 0.00258 -3.11267 D12 0.06624 0.00011 0.00051 -0.00062 -0.00009 0.06615 D13 -0.05574 0.00028 0.00791 -0.00795 -0.00016 -0.05590 D14 3.05657 0.00048 -0.00088 -0.00075 -0.00166 3.05492 D15 3.04204 0.00005 0.00144 0.00211 0.00306 3.04510 D16 -0.12883 0.00025 -0.00735 0.00931 0.00157 -0.12726 D17 1.15856 -0.00096 -0.01083 -0.00412 -0.01509 1.14347 D18 -3.01949 0.00019 -0.00388 0.00065 -0.00315 -3.02264 D19 -0.87732 0.00063 0.00789 -0.01715 -0.00912 -0.88643 D20 -1.94016 -0.00073 -0.00438 -0.01404 -0.01824 -1.95840 D21 0.16498 0.00042 0.00256 -0.00927 -0.00630 0.15868 D22 2.30716 0.00087 0.01434 -0.02706 -0.01227 2.29488 D23 0.03434 -0.00016 -0.00566 0.00442 -0.00119 0.03315 D24 -3.11435 -0.00002 -0.00648 0.01108 0.00468 -3.10967 D25 -3.08054 -0.00032 0.00280 -0.00234 0.00020 -3.08034 D26 0.05396 -0.00017 0.00198 0.00432 0.00607 0.06003 D27 -2.19098 -0.00071 0.01198 -0.04166 -0.03032 -2.22130 D28 -0.16251 -0.00255 0.00563 -0.05433 -0.04913 -0.21164 D29 1.94380 0.00115 0.03641 -0.05822 -0.02220 1.92160 D30 0.92240 -0.00056 0.00331 -0.03470 -0.03182 0.89058 D31 2.95087 -0.00240 -0.00303 -0.04736 -0.05063 2.90024 D32 -1.22601 0.00130 0.02775 -0.05126 -0.02371 -1.24971 D33 0.00663 -0.00009 0.00045 0.00120 0.00157 0.00820 D34 3.13891 0.00014 0.00021 0.00611 0.00629 -3.13799 D35 -3.12789 -0.00023 0.00128 -0.00546 -0.00429 -3.13218 D36 0.00439 0.00000 0.00104 -0.00055 0.00043 0.00483 D37 0.04629 0.00075 0.00205 0.04428 0.04697 0.09326 D38 -1.98734 0.00048 0.02582 0.08668 0.11295 -1.87439 D39 2.18284 0.00001 0.00005 0.05151 0.05168 2.23451 D40 0.14921 -0.00026 0.02382 0.09391 0.11765 0.26686 D41 -2.14543 0.00116 -0.00793 0.07043 0.06304 -2.08239 D42 2.10413 0.00089 0.01584 0.11284 0.12902 2.23315 D43 0.43621 0.00247 0.00009 0.09940 0.09809 0.53430 D44 2.54907 0.00125 -0.01365 0.09603 0.08156 2.63063 D45 -1.73767 0.00126 -0.01931 0.10192 0.08262 -1.65505 D46 -0.35887 -0.00154 -0.00110 -0.09393 -0.09442 -0.45329 D47 1.58332 -0.00053 -0.01336 -0.09910 -0.11289 1.47043 Item Value Threshold Converged? Maximum Force 0.009550 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.229585 0.001800 NO RMS Displacement 0.038359 0.001200 NO Predicted change in Energy=-1.194965D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995091 -1.041755 -0.081860 2 6 0 -1.688041 -1.505922 0.038275 3 6 0 -0.589140 -0.617129 0.015808 4 6 0 -0.836079 0.757100 -0.082615 5 6 0 -2.160394 1.217270 -0.224869 6 6 0 -3.233863 0.330261 -0.230140 7 1 0 0.923058 -1.819308 -0.884960 8 1 0 -3.828600 -1.742924 -0.066293 9 1 0 -1.509138 -2.576089 0.142012 10 6 0 0.760512 -1.234285 0.050934 11 6 0 0.217552 1.819000 -0.011013 12 1 0 -2.349507 2.285740 -0.331585 13 1 0 -4.251065 0.700247 -0.344259 14 1 0 -0.046759 2.584281 0.757129 15 8 0 1.502926 1.395701 0.433873 16 16 0 2.183480 -0.106687 0.215526 17 8 0 2.806699 -0.121948 -1.113706 18 1 0 0.379554 2.317180 -0.988898 19 1 0 0.840052 -1.963860 0.881055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392215 0.000000 3 C 2.445086 1.413521 0.000000 4 C 2.810197 2.421099 1.399704 0.000000 5 C 2.412543 2.776353 2.427299 1.409185 0.000000 6 C 1.400510 2.415198 2.820035 2.439943 1.392532 7 H 4.074487 2.787187 2.131516 3.221211 4.377694 8 H 1.089320 2.156177 3.430489 3.899432 3.401589 9 H 2.147639 1.089965 2.167914 3.407875 3.866304 10 C 3.762879 2.463607 1.484479 2.555886 3.823334 11 C 4.302327 3.832600 2.566359 1.497631 2.462203 12 H 3.398730 3.866657 3.412656 2.165454 1.090312 13 H 2.163538 3.403323 3.908302 3.425466 2.156959 14 H 4.748126 4.465458 3.330579 2.160275 2.701943 15 O 5.141919 4.331072 2.933088 2.479016 3.726351 16 S 5.270710 4.120431 2.826280 3.154798 4.562461 17 O 5.964186 4.842017 3.612856 3.886606 5.220684 18 H 4.846998 4.466110 3.249303 2.175537 2.871390 19 H 4.060271 2.703930 2.145909 3.337918 4.510580 6 7 8 9 10 6 C 0.000000 7 H 4.725403 0.000000 8 H 2.163020 4.822272 0.000000 9 H 3.400007 2.746446 2.473349 0.000000 10 C 4.299051 1.115603 4.618702 2.638190 0.000000 11 C 3.765186 3.807731 5.390892 4.724584 3.101805 12 H 2.148551 5.278952 4.299794 4.956601 4.712655 13 H 1.088399 5.780317 2.494961 4.299884 5.386511 14 H 4.026529 4.798812 5.805605 5.398735 3.966339 15 O 4.900331 3.523046 6.206956 4.993279 2.759465 16 S 5.453178 2.394328 6.237131 4.442835 1.823021 17 O 6.121566 2.545871 6.910270 5.121141 2.603951 18 H 4.192891 4.173336 5.919815 5.365649 3.720119 19 H 4.805677 1.773864 4.768919 2.537657 1.108019 11 12 13 14 15 11 C 0.000000 12 H 2.628766 0.000000 13 H 4.618571 2.475857 0.000000 14 H 1.116045 2.564581 4.736964 0.000000 15 O 1.424532 4.027325 5.847868 1.979581 0.000000 16 S 2.761243 5.154708 6.509060 3.536751 1.663730 17 O 3.418610 5.744139 7.147033 4.354988 2.529443 18 H 1.109363 2.807281 4.946985 1.817057 2.033560 19 H 3.936156 5.450035 5.875230 4.635448 3.453408 16 17 18 19 16 S 0.000000 17 O 1.468159 0.000000 18 H 3.252678 3.443247 0.000000 19 H 2.386802 3.352523 4.694260 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 -3.021886 -0.918973 -0.012585 2 6 0 -1.749016 -1.466678 0.121898 3 6 0 -0.593535 -0.653054 0.091552 4 6 0 -0.748413 0.732765 -0.029644 5 6 0 -2.038677 1.277273 -0.186274 6 6 0 -3.168542 0.463304 -0.183553 7 1 0 0.839609 -1.966902 -0.782096 8 1 0 -3.900096 -1.563087 0.009380 9 1 0 -1.641895 -2.544552 0.243292 10 6 0 0.712077 -1.357567 0.143657 11 6 0 0.372958 1.723590 0.031120 12 1 0 -2.156086 2.354083 -0.310677 13 1 0 -4.158472 0.897954 -0.308971 14 1 0 0.156571 2.516828 0.785776 15 8 0 1.625479 1.223267 0.489552 16 16 0 2.205914 -0.324166 0.298385 17 8 0 2.832596 -0.401824 -1.027032 18 1 0 0.571926 2.194311 -0.953522 19 1 0 0.739431 -2.077491 0.985480 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2921631 0.6913068 0.5646834 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 340.3136158744 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.008338 -0.001666 0.005459 Ang= -1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.733971075707E-01 A.U. after 16 cycles NFock= 15 Conv=0.43D-08 -V/T= 0.9979 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 0.001246851 -0.000880155 0.000227147 2 6 -0.000877317 -0.000621845 -0.000501864 3 6 -0.002552303 -0.002084888 -0.000947748 4 6 -0.001408751 0.000333334 0.001148264 5 6 -0.001924276 -0.000345337 0.000335175 6 6 0.000859407 0.001229080 -0.000063057 7 1 -0.001305690 -0.000658665 -0.000002463 8 1 0.000187374 0.000175315 -0.000011858 9 1 0.000096114 0.000323033 -0.000222633 10 6 0.001776057 0.001027391 0.002269108 11 6 0.005602745 -0.000734168 -0.002761357 12 1 0.000062404 0.000040910 0.000167453 13 1 0.000085941 -0.000059831 0.000003798 14 1 0.000595994 0.000250592 -0.001222549 15 8 -0.002385472 -0.000131908 0.010067167 16 16 0.001347710 0.005616114 -0.009879226 17 8 0.000472139 -0.002283582 0.002674510 18 1 -0.001137548 -0.000534034 -0.001250850 19 1 -0.000741379 -0.000661354 -0.000029016 ------------------------------------------------------------------- Cartesian Forces: Max 0.010067167 RMS 0.002417492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002722996 RMS 0.000988416 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -1.44D-03 DEPred=-1.19D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-01 DXNew= 4.2660D+00 1.0194D+00 Trust test= 1.20D+00 RLast= 3.40D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00794 0.01344 0.01570 0.01686 Eigenvalues --- 0.02030 0.02055 0.02080 0.02128 0.02133 Eigenvalues --- 0.02165 0.03299 0.04219 0.05726 0.06311 Eigenvalues --- 0.07165 0.10229 0.11514 0.11681 0.12948 Eigenvalues --- 0.14577 0.15933 0.15999 0.16000 0.16041 Eigenvalues --- 0.19611 0.20564 0.21998 0.22565 0.22761 Eigenvalues --- 0.23838 0.24356 0.25405 0.26147 0.32223 Eigenvalues --- 0.32583 0.33031 0.33997 0.34860 0.34873 Eigenvalues --- 0.34966 0.35081 0.38375 0.40792 0.43442 Eigenvalues --- 0.44009 0.46032 0.46981 0.51951 0.66361 Eigenvalues --- 0.98702 RFO step: Lambda=-1.71381091D-03 EMin= 3.80011029D-03 Quartic linear search produced a step of 0.37602. Iteration 1 RMS(Cart)= 0.03333262 RMS(Int)= 0.00160794 Iteration 2 RMS(Cart)= 0.00153354 RMS(Int)= 0.00075339 Iteration 3 RMS(Cart)= 0.00000424 RMS(Int)= 0.00075338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63091 -0.00118 -0.00119 -0.00354 -0.00460 2.62631 R2 2.64658 0.00092 -0.00043 -0.00090 -0.00113 2.64545 R3 2.05852 -0.00026 -0.00050 -0.00099 -0.00149 2.05703 R4 2.67117 -0.00037 -0.00004 -0.00271 -0.00281 2.66835 R5 2.05974 -0.00032 -0.00029 -0.00067 -0.00096 2.05878 R6 2.64506 0.00035 0.00091 -0.00393 -0.00269 2.64237 R7 2.80526 0.00032 0.00082 0.00002 0.00168 2.80693 R8 2.66297 0.00068 -0.00027 0.00061 0.00020 2.66318 R9 2.83011 0.00240 0.00088 0.00175 0.00237 2.83248 R10 2.63150 -0.00099 -0.00120 -0.00278 -0.00391 2.62759 R11 2.06039 0.00001 -0.00007 -0.00008 -0.00015 2.06024 R12 2.05678 -0.00010 -0.00038 -0.00061 -0.00099 2.05579 R13 2.10819 0.00016 0.00062 -0.00626 -0.00564 2.10254 R14 3.44501 0.00206 -0.00820 0.01450 0.00664 3.45165 R15 2.09385 0.00036 0.00302 0.00356 0.00658 2.10043 R16 2.10902 -0.00081 -0.00191 -0.00978 -0.01168 2.09734 R17 2.69198 -0.00070 0.00080 0.00743 0.00736 2.69933 R18 2.09639 0.00070 0.00183 0.00119 0.00302 2.09941 R19 3.14399 -0.00039 -0.01029 -0.02295 -0.03384 3.11016 R20 2.77442 -0.00220 -0.00068 -0.00014 -0.00083 2.77359 A1 2.08957 0.00032 0.00055 -0.00019 0.00049 2.09006 A2 2.09731 -0.00015 -0.00033 0.00009 -0.00031 2.09700 A3 2.09629 -0.00018 -0.00022 0.00011 -0.00018 2.09612 A4 2.11631 -0.00070 -0.00150 0.00000 -0.00165 2.11466 A5 2.08249 0.00049 0.00061 0.00085 0.00154 2.08403 A6 2.08434 0.00020 0.00089 -0.00082 0.00014 2.08448 A7 2.07293 0.00093 0.00131 0.00198 0.00317 2.07610 A8 2.03200 0.00079 0.00150 -0.00131 0.00083 2.03283 A9 2.17759 -0.00172 -0.00278 -0.00052 -0.00382 2.17377 A10 2.08691 -0.00052 -0.00080 -0.00150 -0.00199 2.08492 A11 2.17568 -0.00029 0.00008 0.00024 -0.00119 2.17449 A12 2.02022 0.00081 0.00070 0.00160 0.00344 2.02366 A13 2.11394 -0.00041 -0.00058 0.00026 -0.00060 2.11333 A14 2.08621 0.00013 0.00025 -0.00069 -0.00031 2.08590 A15 2.08304 0.00029 0.00034 0.00043 0.00090 2.08394 A16 2.08540 0.00039 0.00101 0.00003 0.00109 2.08649 A17 2.09839 -0.00022 -0.00045 -0.00025 -0.00074 2.09765 A18 2.09939 -0.00017 -0.00055 0.00024 -0.00035 2.09904 A19 1.90777 -0.00124 0.00030 -0.00627 -0.00619 1.90158 A20 2.04277 0.00092 -0.00477 -0.00824 -0.01377 2.02900 A21 1.93557 -0.00082 -0.00437 -0.00458 -0.00822 1.92735 A22 1.86123 0.00051 0.00575 0.00620 0.01249 1.87373 A23 1.84705 -0.00015 0.00010 0.00373 0.00358 1.85063 A24 1.85834 0.00075 0.00385 0.01091 0.01447 1.87281 A25 1.93103 -0.00048 -0.00284 0.00631 0.00453 1.93556 A26 2.02533 0.00205 -0.00010 -0.01320 -0.01657 2.00876 A27 1.95952 -0.00125 -0.00006 0.00285 0.00300 1.96252 A28 1.77471 -0.00124 -0.00382 -0.01224 -0.01546 1.75925 A29 1.91066 0.00010 -0.00071 0.00611 0.00523 1.91589 A30 1.85143 0.00084 0.00755 0.00973 0.01867 1.87010 A31 2.20986 -0.00272 -0.01545 -0.02059 -0.03946 2.17040 A32 1.82462 0.00068 0.00912 -0.00178 0.00399 1.82861 A33 1.81642 0.00052 -0.00101 -0.02141 -0.02204 1.79438 A34 1.87742 0.00260 -0.02540 0.04815 0.02413 1.90155 D1 0.00169 0.00004 -0.00015 0.00176 0.00168 0.00338 D2 -3.12957 0.00010 -0.00078 -0.00144 -0.00218 -3.13175 D3 3.13728 0.00001 0.00020 0.00330 0.00354 3.14082 D4 0.00603 0.00007 -0.00043 0.00010 -0.00033 0.00570 D5 -0.02547 0.00003 -0.00032 0.00438 0.00408 -0.02139 D6 3.12071 0.00000 -0.00209 -0.00169 -0.00382 3.11688 D7 3.12212 0.00006 -0.00067 0.00284 0.00223 3.12434 D8 -0.01489 0.00003 -0.00244 -0.00323 -0.00568 -0.02057 D9 0.03927 -0.00009 0.00034 -0.01022 -0.01002 0.02925 D10 -3.06510 0.00002 -0.00067 -0.01461 -0.01514 -3.08023 D11 -3.11267 -0.00015 0.00097 -0.00700 -0.00615 -3.11882 D12 0.06615 -0.00004 -0.00003 -0.01139 -0.01127 0.05489 D13 -0.05590 0.00009 -0.00006 0.01257 0.01257 -0.04333 D14 3.05492 0.00009 -0.00062 0.02661 0.02638 3.08129 D15 3.04510 0.00003 0.00115 0.01734 0.01826 3.06337 D16 -0.12726 0.00003 0.00059 0.03138 0.03206 -0.09520 D17 1.14347 -0.00105 -0.00567 -0.02010 -0.02547 1.11800 D18 -3.02264 -0.00070 -0.00118 -0.02285 -0.02365 -3.04629 D19 -0.88643 0.00035 -0.00343 -0.01823 -0.02144 -0.90788 D20 -1.95840 -0.00100 -0.00686 -0.02484 -0.03108 -1.98948 D21 0.15868 -0.00065 -0.00237 -0.02759 -0.02926 0.12942 D22 2.29488 0.00040 -0.00461 -0.02297 -0.02706 2.26783 D23 0.03315 -0.00006 -0.00045 -0.00674 -0.00715 0.02600 D24 -3.10967 -0.00012 0.00176 -0.00232 -0.00049 -3.11016 D25 -3.08034 -0.00004 0.00007 -0.01955 -0.01971 -3.10005 D26 0.06003 -0.00010 0.00228 -0.01513 -0.01306 0.04697 D27 -2.22130 -0.00066 -0.01140 -0.05114 -0.06265 -2.28394 D28 -0.21164 -0.00127 -0.01847 -0.07088 -0.08972 -0.30136 D29 1.92160 0.00045 -0.00835 -0.06566 -0.07493 1.84667 D30 0.89058 -0.00068 -0.01197 -0.03762 -0.04937 0.84121 D31 2.90024 -0.00130 -0.01904 -0.05736 -0.07644 2.82380 D32 -1.24971 0.00043 -0.00891 -0.05214 -0.06165 -1.31136 D33 0.00820 -0.00003 0.00059 -0.00192 -0.00140 0.00680 D34 -3.13799 -0.00001 0.00237 0.00415 0.00651 -3.13148 D35 -3.13218 0.00002 -0.00161 -0.00633 -0.00805 -3.14022 D36 0.00483 0.00005 0.00016 -0.00026 -0.00013 0.00469 D37 0.09326 0.00184 0.01766 0.05635 0.07484 0.16810 D38 -1.87439 -0.00149 0.04247 0.01229 0.05539 -1.81901 D39 2.23451 0.00125 0.01943 0.04743 0.06721 2.30172 D40 0.26686 -0.00207 0.04424 0.00337 0.04775 0.31461 D41 -2.08239 0.00164 0.02371 0.05931 0.08374 -1.99865 D42 2.23315 -0.00168 0.04851 0.01525 0.06428 2.29743 D43 0.53430 0.00239 0.03688 0.11709 0.15236 0.68666 D44 2.63063 0.00202 0.03067 0.10957 0.13927 2.76991 D45 -1.65505 0.00192 0.03107 0.11477 0.14519 -1.50986 D46 -0.45329 -0.00227 -0.03550 -0.10633 -0.14105 -0.59434 D47 1.47043 -0.00038 -0.04245 -0.11216 -0.15450 1.31593 Item Value Threshold Converged? Maximum Force 0.002723 0.000450 NO RMS Force 0.000988 0.000300 NO Maximum Displacement 0.150540 0.001800 NO RMS Displacement 0.033889 0.001200 NO Predicted change in Energy=-1.076445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989472 -1.042996 -0.091571 2 6 0 -1.685172 -1.509219 0.022136 3 6 0 -0.588172 -0.620194 0.014364 4 6 0 -0.831159 0.753925 -0.074764 5 6 0 -2.155803 1.216319 -0.207479 6 6 0 -3.227503 0.330497 -0.220439 7 1 0 0.919156 -1.834833 -0.863338 8 1 0 -3.822921 -1.743151 -0.084402 9 1 0 -1.505852 -2.579983 0.112851 10 6 0 0.763002 -1.235395 0.060896 11 6 0 0.230008 1.811037 -0.019136 12 1 0 -2.344006 2.285588 -0.306719 13 1 0 -4.244020 0.701293 -0.333036 14 1 0 -0.041594 2.606939 0.705133 15 8 0 1.484741 1.382481 0.512266 16 16 0 2.171497 -0.081630 0.206511 17 8 0 2.727036 -0.073164 -1.151985 18 1 0 0.432432 2.261598 -1.014249 19 1 0 0.833959 -1.952240 0.907378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389781 0.000000 3 C 2.440537 1.412032 0.000000 4 C 2.808473 2.420857 1.398281 0.000000 5 C 2.411004 2.775387 2.424760 1.409292 0.000000 6 C 1.399911 2.412920 2.815139 2.437822 1.390463 7 H 4.062019 2.769948 2.125499 3.222906 4.381216 8 H 1.088534 2.153148 3.425549 3.896937 3.398954 9 H 2.145984 1.089459 2.166243 3.406663 3.864836 10 C 3.760495 2.463745 1.485366 2.552871 3.821302 11 C 4.302999 3.833239 2.565429 1.498885 2.466021 12 H 3.397409 3.865588 3.410222 2.165294 1.090232 13 H 2.162115 3.400032 3.902850 3.423024 2.154452 14 H 4.758859 4.484483 3.345190 2.159934 2.690086 15 O 5.125049 4.318622 2.924992 2.470441 3.714728 16 S 5.258200 4.116539 2.818288 3.129410 4.536693 17 O 5.894363 4.786271 3.556715 3.808574 5.137799 18 H 4.845730 4.447179 3.225586 2.179994 2.905589 19 H 4.055027 2.706648 2.143427 3.325741 4.496815 6 7 8 9 10 6 C 0.000000 7 H 4.721944 0.000000 8 H 2.161722 4.806500 0.000000 9 H 3.397950 2.718245 2.471438 0.000000 10 C 4.295963 1.112618 4.616234 2.637862 0.000000 11 C 3.766551 3.805256 5.390988 4.723525 3.093741 12 H 2.147182 5.285444 4.297366 4.955031 4.710198 13 H 1.087876 5.776811 2.492880 4.296878 5.382956 14 H 4.023541 4.807544 5.817652 5.422085 3.978184 15 O 4.883520 3.544472 6.188445 4.980391 2.752801 16 S 5.431513 2.405547 6.227224 4.446733 1.826536 17 O 6.040468 2.540713 6.843283 5.079497 2.584432 18 H 4.213598 4.128005 5.916981 5.335561 3.673442 19 H 4.793572 1.776648 4.765908 2.549519 1.111501 11 12 13 14 15 11 C 0.000000 12 H 2.633145 0.000000 13 H 4.620281 2.474012 0.000000 14 H 1.109862 2.535391 4.729658 0.000000 15 O 1.428427 4.018164 5.830716 1.966264 0.000000 16 S 2.720750 5.124148 6.485594 3.517783 1.645825 17 O 3.326967 5.656293 7.061592 4.277517 2.536125 18 H 1.110959 2.865271 4.976726 1.816656 2.051938 19 H 3.922428 5.434398 5.862230 4.646892 3.420525 16 17 18 19 16 S 0.000000 17 O 1.467721 0.000000 18 H 3.163119 3.276476 0.000000 19 H 2.404039 3.369813 4.648689 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 -3.017709 -0.899250 -0.015041 2 6 0 -1.752785 -1.459696 0.116713 3 6 0 -0.591722 -0.656427 0.093794 4 6 0 -0.729856 0.729569 -0.029176 5 6 0 -2.015287 1.287277 -0.179950 6 6 0 -3.150807 0.484794 -0.177696 7 1 0 0.822651 -2.002086 -0.746742 8 1 0 -3.901703 -1.534142 0.004222 9 1 0 -1.655217 -2.538448 0.233738 10 6 0 0.708926 -1.370536 0.162174 11 6 0 0.407953 1.704624 0.007111 12 1 0 -2.121794 2.365004 -0.305510 13 1 0 -4.135987 0.928424 -0.304527 14 1 0 0.194673 2.535927 0.710845 15 8 0 1.624799 1.195505 0.555276 16 16 0 2.200047 -0.323177 0.288004 17 8 0 2.759508 -0.389307 -1.067295 18 1 0 0.647413 2.114580 -0.997292 19 1 0 0.722474 -2.070140 1.025773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2885404 0.6990450 0.5724863 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 341.0372207009 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001141 -0.001199 0.002946 Ang= -0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.748982026244E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 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 -0.000548688 -0.001280421 0.000267893 2 6 -0.000237757 -0.001838576 0.000233067 3 6 -0.000430422 -0.002147022 -0.000680145 4 6 -0.001576979 0.001951873 0.000270276 5 6 -0.000529158 0.001132534 -0.000128700 6 6 -0.000714277 0.001293332 -0.000591826 7 1 0.000338509 -0.000895770 -0.000601074 8 1 -0.000328291 -0.000133748 -0.000118250 9 1 0.000150188 -0.000072648 -0.000218611 10 6 -0.000646021 0.001131363 0.005153079 11 6 0.005329464 -0.000604417 -0.002020365 12 1 0.000051778 0.000168001 0.000343651 13 1 -0.000359018 0.000070437 0.000245364 14 1 -0.001072702 0.002956165 -0.000142400 15 8 -0.006336426 0.003621963 0.007522338 16 16 0.005220346 -0.004229617 -0.008689894 17 8 0.002220831 -0.000563480 0.000610538 18 1 -0.000828818 -0.001402746 0.000019817 19 1 0.000297440 0.000842775 -0.001474759 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689894 RMS 0.002427377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007080473 RMS 0.001246510 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.50D-03 DEPred=-1.08D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.21D-01 DXNew= 4.2660D+00 1.2632D+00 Trust test= 1.39D+00 RLast= 4.21D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00655 0.01364 0.01529 0.01686 Eigenvalues --- 0.02028 0.02054 0.02080 0.02129 0.02133 Eigenvalues --- 0.02166 0.03433 0.04389 0.05660 0.06098 Eigenvalues --- 0.07078 0.10226 0.11409 0.11499 0.12842 Eigenvalues --- 0.14464 0.15918 0.15998 0.16000 0.16038 Eigenvalues --- 0.18595 0.20492 0.21975 0.22010 0.22654 Eigenvalues --- 0.23795 0.24450 0.25688 0.29375 0.32201 Eigenvalues --- 0.32797 0.33314 0.34854 0.34857 0.34882 Eigenvalues --- 0.35026 0.37395 0.38377 0.40906 0.43580 Eigenvalues --- 0.44043 0.46017 0.47710 0.51880 0.71235 Eigenvalues --- 0.98970 RFO step: Lambda=-1.44368177D-03 EMin= 2.23288636D-03 Quartic linear search produced a step of 0.78055. Iteration 1 RMS(Cart)= 0.05206065 RMS(Int)= 0.00866141 Iteration 2 RMS(Cart)= 0.00863574 RMS(Int)= 0.00200745 Iteration 3 RMS(Cart)= 0.00010449 RMS(Int)= 0.00200535 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00200535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 0.00151 -0.00359 0.00179 -0.00141 2.62490 R2 2.64545 0.00234 -0.00088 0.00354 0.00323 2.64868 R3 2.05703 0.00034 -0.00116 0.00069 -0.00047 2.05656 R4 2.66835 0.00172 -0.00220 -0.00006 -0.00242 2.66593 R5 2.05878 0.00008 -0.00075 -0.00028 -0.00103 2.05775 R6 2.64237 0.00250 -0.00210 0.00092 -0.00046 2.64191 R7 2.80693 0.00183 0.00131 0.00217 0.00582 2.81275 R8 2.66318 0.00118 0.00016 0.00060 0.00037 2.66355 R9 2.83248 0.00166 0.00185 0.00151 0.00243 2.83491 R10 2.62759 0.00110 -0.00305 0.00119 -0.00168 2.62591 R11 2.06024 0.00012 -0.00012 0.00006 -0.00006 2.06018 R12 2.05579 0.00033 -0.00077 0.00077 0.00000 2.05578 R13 2.10254 0.00103 -0.00440 -0.00025 -0.00465 2.09789 R14 3.45165 0.00135 0.00518 0.00066 0.00694 3.45859 R15 2.10043 -0.00165 0.00514 -0.00867 -0.00354 2.09690 R16 2.09734 0.00229 -0.00912 0.00339 -0.00573 2.09160 R17 2.69933 -0.00005 0.00574 0.00062 0.00401 2.70334 R18 2.09941 -0.00074 0.00235 -0.00360 -0.00125 2.09816 R19 3.11016 0.00708 -0.02641 0.02132 -0.00664 3.10352 R20 2.77359 0.00027 -0.00065 0.00279 0.00214 2.77573 A1 2.09006 0.00021 0.00038 0.00091 0.00165 2.09171 A2 2.09700 0.00002 -0.00024 0.00022 -0.00020 2.09681 A3 2.09612 -0.00023 -0.00014 -0.00114 -0.00145 2.09466 A4 2.11466 -0.00047 -0.00128 -0.00223 -0.00392 2.11074 A5 2.08403 0.00036 0.00120 0.00302 0.00442 2.08845 A6 2.08448 0.00010 0.00011 -0.00081 -0.00051 2.08397 A7 2.07610 0.00005 0.00247 0.00159 0.00366 2.07976 A8 2.03283 0.00072 0.00065 0.00251 0.00489 2.03772 A9 2.17377 -0.00077 -0.00298 -0.00421 -0.00855 2.16521 A10 2.08492 0.00024 -0.00155 0.00147 0.00091 2.08583 A11 2.17449 -0.00074 -0.00093 -0.00648 -0.01217 2.16232 A12 2.02366 0.00051 0.00269 0.00523 0.01133 2.03499 A13 2.11333 -0.00025 -0.00047 -0.00197 -0.00328 2.11005 A14 2.08590 0.00002 -0.00024 0.00003 0.00020 2.08610 A15 2.08394 0.00023 0.00070 0.00197 0.00308 2.08702 A16 2.08649 0.00022 0.00085 0.00044 0.00143 2.08792 A17 2.09765 -0.00018 -0.00058 -0.00072 -0.00138 2.09628 A18 2.09904 -0.00004 -0.00027 0.00029 -0.00006 2.09898 A19 1.90158 -0.00055 -0.00483 -0.00087 -0.00575 1.89583 A20 2.02900 0.00240 -0.01075 0.00351 -0.00912 2.01988 A21 1.92735 -0.00029 -0.00642 -0.00389 -0.00908 1.91826 A22 1.87373 -0.00113 0.00975 0.00040 0.01100 1.88472 A23 1.85063 -0.00006 0.00279 -0.00318 -0.00083 1.84980 A24 1.87281 -0.00059 0.01129 0.00355 0.01490 1.88771 A25 1.93556 -0.00057 0.00353 0.00834 0.01481 1.95036 A26 2.00876 0.00067 -0.01293 -0.01065 -0.03298 1.97578 A27 1.96252 -0.00079 0.00234 -0.00705 -0.00357 1.95895 A28 1.75925 0.00060 -0.01207 0.00748 -0.00197 1.75728 A29 1.91589 -0.00020 0.00408 -0.00267 0.00082 1.91671 A30 1.87010 0.00043 0.01457 0.00603 0.02396 1.89406 A31 2.17040 0.00008 -0.03080 -0.03102 -0.07174 2.09866 A32 1.82861 -0.00275 0.00311 -0.01347 -0.01907 1.80954 A33 1.79438 0.00338 -0.01720 0.01738 0.00040 1.79478 A34 1.90155 0.00172 0.01883 -0.00715 0.01426 1.91581 D1 0.00338 -0.00002 0.00131 0.00171 0.00310 0.00647 D2 -3.13175 0.00016 -0.00170 0.00502 0.00334 -3.12840 D3 3.14082 -0.00007 0.00276 0.00018 0.00299 -3.13938 D4 0.00570 0.00011 -0.00026 0.00349 0.00323 0.00893 D5 -0.02139 -0.00003 0.00318 0.00264 0.00586 -0.01553 D6 3.11688 0.00017 -0.00299 0.00620 0.00317 3.12005 D7 3.12434 0.00002 0.00174 0.00417 0.00597 3.13031 D8 -0.02057 0.00022 -0.00443 0.00772 0.00328 -0.01729 D9 0.02925 0.00005 -0.00782 -0.00572 -0.01372 0.01552 D10 -3.08023 0.00015 -0.01182 -0.00197 -0.01367 -3.09390 D11 -3.11882 -0.00012 -0.00480 -0.00902 -0.01395 -3.13277 D12 0.05489 -0.00002 -0.00879 -0.00527 -0.01390 0.04099 D13 -0.04333 -0.00008 0.00981 0.00527 0.01520 -0.02813 D14 3.08129 -0.00025 0.02059 0.02147 0.04230 3.12359 D15 3.06337 -0.00015 0.01425 0.00134 0.01543 3.07880 D16 -0.09520 -0.00033 0.02503 0.01754 0.04253 -0.05267 D17 1.11800 -0.00056 -0.01988 -0.00344 -0.02285 1.09515 D18 -3.04629 -0.00080 -0.01846 -0.00113 -0.01926 -3.06555 D19 -0.90788 -0.00001 -0.01674 0.00310 -0.01351 -0.92139 D20 -1.98948 -0.00048 -0.02426 0.00041 -0.02306 -2.01254 D21 0.12942 -0.00072 -0.02284 0.00272 -0.01948 0.10994 D22 2.26783 0.00007 -0.02112 0.00695 -0.01372 2.25411 D23 0.02600 0.00004 -0.00558 -0.00108 -0.00660 0.01940 D24 -3.11016 -0.00023 -0.00038 -0.00730 -0.00758 -3.11774 D25 -3.10005 0.00021 -0.01539 -0.01580 -0.03154 -3.13159 D26 0.04697 -0.00006 -0.01019 -0.02202 -0.03251 0.01446 D27 -2.28394 -0.00109 -0.04890 -0.08740 -0.13570 -2.41964 D28 -0.30136 -0.00030 -0.07003 -0.07889 -0.14883 -0.45019 D29 1.84667 0.00018 -0.05849 -0.08501 -0.14527 1.70139 D30 0.84121 -0.00126 -0.03853 -0.07175 -0.10941 0.73180 D31 2.82380 -0.00047 -0.05967 -0.06323 -0.12254 2.70125 D32 -1.31136 0.00001 -0.04812 -0.06935 -0.11899 -1.43035 D33 0.00680 0.00001 -0.00109 -0.00297 -0.00415 0.00264 D34 -3.13148 -0.00019 0.00508 -0.00653 -0.00145 -3.13293 D35 -3.14022 0.00027 -0.00628 0.00323 -0.00319 3.13978 D36 0.00469 0.00008 -0.00011 -0.00033 -0.00049 0.00420 D37 0.16810 0.00140 0.05842 0.02986 0.08911 0.25721 D38 -1.81901 -0.00079 0.04323 0.03586 0.08029 -1.73872 D39 2.30172 0.00144 0.05246 0.03142 0.08391 2.38563 D40 0.31461 -0.00076 0.03727 0.03743 0.07509 0.38969 D41 -1.99865 0.00055 0.06536 0.02965 0.09566 -1.90299 D42 2.29743 -0.00165 0.05017 0.03565 0.08684 2.38426 D43 0.68666 0.00220 0.11893 0.11935 0.23464 0.92131 D44 2.76991 0.00222 0.10871 0.12908 0.23557 3.00547 D45 -1.50986 0.00241 0.11333 0.13147 0.24422 -1.26564 D46 -0.59434 -0.00218 -0.11009 -0.09105 -0.19761 -0.79195 D47 1.31593 0.00107 -0.12059 -0.08043 -0.20037 1.11556 Item Value Threshold Converged? Maximum Force 0.007080 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.244922 0.001800 NO RMS Displacement 0.056575 0.001200 NO Predicted change in Energy=-1.403767D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987934 -1.044303 -0.099067 2 6 0 -1.685464 -1.515668 0.004897 3 6 0 -0.590832 -0.625795 0.015797 4 6 0 -0.830121 0.749472 -0.060918 5 6 0 -2.153892 1.218159 -0.181826 6 6 0 -3.225043 0.333224 -0.202703 7 1 0 0.919135 -1.839372 -0.850518 8 1 0 -3.822868 -1.742315 -0.104145 9 1 0 -1.504025 -2.587209 0.072819 10 6 0 0.766659 -1.234080 0.067533 11 6 0 0.250840 1.789368 -0.035316 12 1 0 -2.339153 2.289339 -0.264208 13 1 0 -4.242057 0.705762 -0.304525 14 1 0 -0.031103 2.658687 0.589073 15 8 0 1.436311 1.353657 0.636457 16 16 0 2.160491 -0.056033 0.205738 17 8 0 2.646886 0.037586 -1.177082 18 1 0 0.528561 2.131992 -1.054258 19 1 0 0.829767 -1.945602 0.916669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389036 0.000000 3 C 2.436071 1.410749 0.000000 4 C 2.806286 2.422148 1.398036 0.000000 5 C 2.412718 2.779946 2.425362 1.409488 0.000000 6 C 1.401621 2.414912 2.811855 2.434957 1.389572 7 H 4.057340 2.760518 2.122091 3.222651 4.386245 8 H 1.088284 2.152151 3.421558 3.894535 3.399400 9 H 2.147578 1.088914 2.164328 3.406680 3.868850 10 C 3.763076 2.469032 1.488445 2.549644 3.821685 11 C 4.303884 3.830686 2.558132 1.500172 2.475981 12 H 3.400200 3.870117 3.410724 2.165570 1.090200 13 H 2.162814 3.400979 3.899627 3.420900 2.153610 14 H 4.788373 4.528069 3.380793 2.169336 2.678738 15 O 5.085779 4.286884 2.900475 2.447056 3.684766 16 S 5.251273 4.118524 2.816112 3.108650 4.515271 17 O 5.838133 4.751729 3.513667 3.720508 5.042991 18 H 4.833940 4.396492 3.162823 2.178096 2.965094 19 H 4.052024 2.709715 2.138120 3.312752 4.485342 6 7 8 9 10 6 C 0.000000 7 H 4.723775 0.000000 8 H 2.162168 4.801363 0.000000 9 H 3.400992 2.698799 2.474308 0.000000 10 C 4.296877 1.110156 4.620772 2.643291 0.000000 11 C 3.772285 3.778747 5.391903 4.716531 3.068858 12 H 2.148248 5.292113 4.298984 4.959007 4.708567 13 H 1.087874 5.780460 2.491777 4.299170 5.384110 14 H 4.029384 4.817459 5.850372 5.473156 4.007750 15 O 4.844965 3.560056 6.147560 4.949109 2.732854 16 S 5.415009 2.415976 6.224160 4.455692 1.830209 17 O 5.959561 2.571913 6.795363 5.067727 2.588717 18 H 4.248559 3.995721 5.903211 5.260471 3.556057 19 H 4.784090 1.772631 4.767641 2.563264 1.109629 11 12 13 14 15 11 C 0.000000 12 H 2.647721 0.000000 13 H 4.629557 2.475961 0.000000 14 H 1.106828 2.488293 4.727004 0.000000 15 O 1.430547 3.992597 5.792156 1.964345 0.000000 16 S 2.666530 5.095922 6.467868 3.509948 1.642310 17 O 3.180158 5.546559 6.976055 4.142595 2.546852 18 H 1.110298 2.978712 5.035378 1.814158 2.070828 19 H 3.897619 5.419525 5.851875 4.695518 3.366232 16 17 18 19 16 S 0.000000 17 O 1.468855 0.000000 18 H 3.006366 2.981429 0.000000 19 H 2.417999 3.408629 4.538947 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 -3.018039 -0.871916 -0.020230 2 6 0 -1.762488 -1.453177 0.102842 3 6 0 -0.593471 -0.663567 0.091577 4 6 0 -0.710115 0.724543 -0.026959 5 6 0 -1.987099 1.304512 -0.166971 6 6 0 -3.132277 0.517444 -0.165733 7 1 0 0.804391 -2.031224 -0.732297 8 1 0 -3.911417 -1.493272 -0.007830 9 1 0 -1.676598 -2.534038 0.203325 10 6 0 0.704846 -1.387577 0.166733 11 6 0 0.458530 1.665172 -0.028045 12 1 0 -2.076809 2.384918 -0.281912 13 1 0 -4.112232 0.975154 -0.282599 14 1 0 0.253754 2.574327 0.569091 15 8 0 1.599959 1.146768 0.661057 16 16 0 2.197208 -0.333666 0.275323 17 8 0 2.691765 -0.324883 -1.107743 18 1 0 0.766779 1.951217 -1.055627 19 1 0 0.703691 -2.076113 1.036902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2937333 0.7057162 0.5812807 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 341.8258354560 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005616 -0.000717 0.003453 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.765844588753E-01 A.U. after 17 cycles NFock= 16 Conv=0.57D-08 -V/T= 0.9978 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 -0.001520802 -0.000079819 0.000052933 2 6 -0.000137777 -0.001780992 0.000707880 3 6 0.001890134 -0.001799563 -0.000924134 4 6 -0.002789844 0.003105546 -0.001157818 5 6 0.000868852 0.001259794 0.000320019 6 6 -0.001284805 -0.000252560 -0.000497188 7 1 0.001552928 -0.000895979 -0.001192139 8 1 -0.000467652 -0.000175320 -0.000162361 9 1 -0.000105474 -0.000302929 -0.000025095 10 6 -0.002863687 0.001861407 0.004366179 11 6 0.002677632 0.000323200 0.000626195 12 1 0.000021808 0.000032702 0.000268982 13 1 -0.000372846 0.000001722 0.000279666 14 1 -0.001894850 0.003635755 -0.000221703 15 8 -0.006733787 0.005763891 0.003994333 16 16 0.008124192 -0.011398911 -0.006270193 17 8 0.001763018 0.000807134 0.000296157 18 1 -0.000253779 -0.001004317 0.000219309 19 1 0.001526740 0.000899239 -0.000681023 ------------------------------------------------------------------- Cartesian Forces: Max 0.011398911 RMS 0.002764940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011639986 RMS 0.001657233 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.69D-03 DEPred=-1.40D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-01 DXNew= 4.2660D+00 1.9306D+00 Trust test= 1.20D+00 RLast= 6.44D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00257 0.00615 0.01395 0.01569 0.01694 Eigenvalues --- 0.02030 0.02051 0.02078 0.02128 0.02133 Eigenvalues --- 0.02166 0.03513 0.04529 0.05505 0.06257 Eigenvalues --- 0.07035 0.10367 0.11239 0.11413 0.12690 Eigenvalues --- 0.14443 0.15884 0.15997 0.16000 0.16037 Eigenvalues --- 0.17294 0.20499 0.21754 0.22000 0.22659 Eigenvalues --- 0.23750 0.24443 0.25371 0.29030 0.32129 Eigenvalues --- 0.32790 0.33291 0.34802 0.34862 0.34878 Eigenvalues --- 0.35028 0.36294 0.38258 0.40871 0.43626 Eigenvalues --- 0.43930 0.46061 0.47745 0.51890 0.68077 Eigenvalues --- 0.98943 RFO step: Lambda=-1.09472528D-03 EMin= 2.57134086D-03 Quartic linear search produced a step of 0.37445. Iteration 1 RMS(Cart)= 0.04134474 RMS(Int)= 0.00233442 Iteration 2 RMS(Cart)= 0.00223165 RMS(Int)= 0.00115182 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00115180 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62490 0.00230 -0.00053 0.00106 0.00078 2.62567 R2 2.64868 0.00102 0.00121 -0.00053 0.00103 2.64971 R3 2.05656 0.00047 -0.00018 0.00036 0.00019 2.05674 R4 2.66593 0.00271 -0.00091 0.00037 -0.00064 2.66529 R5 2.05775 0.00028 -0.00039 -0.00035 -0.00074 2.05701 R6 2.64191 0.00371 -0.00017 0.00266 0.00267 2.64458 R7 2.81275 0.00232 0.00218 0.00080 0.00426 2.81701 R8 2.66355 0.00053 0.00014 -0.00152 -0.00163 2.66191 R9 2.83491 0.00132 0.00091 0.00401 0.00422 2.83913 R10 2.62591 0.00194 -0.00063 0.00128 0.00076 2.62667 R11 2.06018 0.00001 -0.00002 -0.00051 -0.00054 2.05964 R12 2.05578 0.00032 0.00000 0.00021 0.00021 2.05600 R13 2.09789 0.00169 -0.00174 0.00321 0.00147 2.09936 R14 3.45859 0.00009 0.00260 -0.00186 0.00152 3.46011 R15 2.09690 -0.00101 -0.00132 -0.00090 -0.00223 2.09467 R16 2.09160 0.00321 -0.00215 0.00553 0.00338 2.09498 R17 2.70334 0.00168 0.00150 -0.00139 -0.00118 2.70216 R18 2.09816 -0.00057 -0.00047 0.00005 -0.00041 2.09775 R19 3.10352 0.01164 -0.00249 0.03994 0.03673 3.14024 R20 2.77573 0.00036 0.00080 -0.00006 0.00074 2.77648 A1 2.09171 0.00019 0.00062 0.00108 0.00190 2.09361 A2 2.09681 0.00009 -0.00007 0.00027 0.00009 2.09690 A3 2.09466 -0.00028 -0.00054 -0.00134 -0.00199 2.09267 A4 2.11074 0.00002 -0.00147 -0.00120 -0.00294 2.10781 A5 2.08845 -0.00017 0.00166 0.00044 0.00223 2.09068 A6 2.08397 0.00015 -0.00019 0.00076 0.00070 2.08468 A7 2.07976 -0.00100 0.00137 -0.00048 0.00068 2.08044 A8 2.03772 0.00029 0.00183 0.00194 0.00489 2.04261 A9 2.16521 0.00072 -0.00320 -0.00121 -0.00535 2.15986 A10 2.08583 0.00046 0.00034 0.00156 0.00257 2.08840 A11 2.16232 -0.00115 -0.00456 -0.01027 -0.01783 2.14449 A12 2.03499 0.00069 0.00424 0.00875 0.01520 2.05019 A13 2.11005 0.00012 -0.00123 -0.00142 -0.00320 2.10685 A14 2.08610 -0.00010 0.00008 0.00024 0.00059 2.08670 A15 2.08702 -0.00001 0.00115 0.00118 0.00261 2.08963 A16 2.08792 0.00021 0.00054 0.00061 0.00121 2.08913 A17 2.09628 -0.00024 -0.00052 -0.00121 -0.00176 2.09452 A18 2.09898 0.00004 -0.00002 0.00062 0.00056 2.09954 A19 1.89583 0.00027 -0.00215 0.00162 -0.00045 1.89538 A20 2.01988 0.00296 -0.00341 0.01275 0.00838 2.02827 A21 1.91826 0.00026 -0.00340 -0.00031 -0.00325 1.91502 A22 1.88472 -0.00206 0.00412 -0.00251 0.00179 1.88651 A23 1.84980 0.00020 -0.00031 -0.00360 -0.00406 1.84573 A24 1.88771 -0.00187 0.00558 -0.00933 -0.00342 1.88429 A25 1.95036 -0.00056 0.00554 0.00382 0.01113 1.96149 A26 1.97578 -0.00074 -0.01235 -0.00524 -0.02335 1.95243 A27 1.95895 -0.00010 -0.00134 -0.00835 -0.00879 1.95016 A28 1.75728 0.00200 -0.00074 0.01444 0.01565 1.77293 A29 1.91671 -0.00041 0.00031 -0.00659 -0.00672 1.90999 A30 1.89406 0.00001 0.00897 0.00405 0.01466 1.90871 A31 2.09866 0.00227 -0.02686 -0.01291 -0.04557 2.05309 A32 1.80954 -0.00446 -0.00714 -0.01785 -0.02905 1.78049 A33 1.79478 0.00390 0.00015 0.01878 0.01857 1.81336 A34 1.91581 0.00036 0.00534 -0.00613 0.00044 1.91625 D1 0.00647 -0.00015 0.00116 -0.00382 -0.00266 0.00381 D2 -3.12840 -0.00003 0.00125 -0.00391 -0.00267 -3.13107 D3 -3.13938 -0.00012 0.00112 -0.00168 -0.00056 -3.13994 D4 0.00893 0.00001 0.00121 -0.00177 -0.00056 0.00836 D5 -0.01553 -0.00003 0.00219 0.00311 0.00532 -0.01022 D6 3.12005 0.00025 0.00119 0.00746 0.00865 3.12870 D7 3.13031 -0.00006 0.00223 0.00098 0.00322 3.13353 D8 -0.01729 0.00021 0.00123 0.00532 0.00655 -0.01074 D9 0.01552 0.00021 -0.00514 -0.00053 -0.00569 0.00984 D10 -3.09390 -0.00005 -0.00512 -0.00857 -0.01372 -3.10762 D11 -3.13277 0.00009 -0.00522 -0.00045 -0.00567 -3.13844 D12 0.04099 -0.00017 -0.00520 -0.00848 -0.01370 0.02729 D13 -0.02813 -0.00012 0.00569 0.00544 0.01117 -0.01695 D14 3.12359 -0.00061 0.01584 0.00157 0.01721 3.14080 D15 3.07880 0.00014 0.00578 0.01416 0.01999 3.09879 D16 -0.05267 -0.00035 0.01592 0.01030 0.02602 -0.02665 D17 1.09515 0.00011 -0.00856 0.01562 0.00718 1.10233 D18 -3.06555 -0.00032 -0.00721 0.02242 0.01503 -3.05052 D19 -0.92139 -0.00042 -0.00506 0.01918 0.01405 -0.90734 D20 -2.01254 -0.00013 -0.00864 0.00713 -0.00138 -2.01393 D21 0.10994 -0.00056 -0.00729 0.01393 0.00647 0.11641 D22 2.25411 -0.00066 -0.00514 0.01069 0.00548 2.25959 D23 0.01940 -0.00003 -0.00247 -0.00619 -0.00867 0.01073 D24 -3.11774 -0.00026 -0.00284 -0.00849 -0.01132 -3.12906 D25 -3.13159 0.00042 -0.01181 -0.00271 -0.01457 3.13703 D26 0.01446 0.00019 -0.01218 -0.00501 -0.01722 -0.00276 D27 -2.41964 -0.00095 -0.05081 -0.06285 -0.11292 -2.53256 D28 -0.45019 0.00074 -0.05573 -0.04561 -0.10089 -0.55108 D29 1.70139 0.00010 -0.05440 -0.05077 -0.10582 1.59557 D30 0.73180 -0.00142 -0.04097 -0.06658 -0.10694 0.62486 D31 2.70125 0.00026 -0.04589 -0.04934 -0.09491 2.60634 D32 -1.43035 -0.00038 -0.04455 -0.05450 -0.09984 -1.53019 D33 0.00264 0.00012 -0.00156 0.00188 0.00032 0.00296 D34 -3.13293 -0.00016 -0.00054 -0.00247 -0.00301 -3.13594 D35 3.13978 0.00034 -0.00119 0.00418 0.00297 -3.14044 D36 0.00420 0.00007 -0.00018 -0.00017 -0.00036 0.00384 D37 0.25721 0.00007 0.03337 -0.00841 0.02500 0.28222 D38 -1.73872 -0.00016 0.03006 -0.00225 0.02844 -1.71028 D39 2.38563 0.00086 0.03142 0.00048 0.03159 2.41722 D40 0.38969 0.00063 0.02812 0.00665 0.03503 0.42472 D41 -1.90299 -0.00090 0.03582 -0.00969 0.02603 -1.87695 D42 2.38426 -0.00112 0.03252 -0.00353 0.02947 2.41373 D43 0.92131 0.00123 0.08786 0.05236 0.13862 1.05993 D44 3.00547 0.00142 0.08821 0.06311 0.15014 -3.12757 D45 -1.26564 0.00189 0.09145 0.06388 0.15559 -1.11005 D46 -0.79195 -0.00109 -0.07400 -0.02175 -0.09312 -0.88507 D47 1.11556 0.00137 -0.07503 -0.01121 -0.08549 1.03007 Item Value Threshold Converged? Maximum Force 0.011640 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.200959 0.001800 NO RMS Displacement 0.041999 0.001200 NO Predicted change in Energy=-8.788012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.991808 -1.044164 -0.098259 2 6 0 -1.688885 -1.518245 -0.007697 3 6 0 -0.595990 -0.626802 0.005289 4 6 0 -0.837144 0.750051 -0.062405 5 6 0 -2.160647 1.221727 -0.162828 6 6 0 -3.230781 0.334911 -0.182640 7 1 0 0.928060 -1.825900 -0.861921 8 1 0 -3.827721 -1.741133 -0.105887 9 1 0 -1.505988 -2.589857 0.047764 10 6 0 0.767394 -1.227118 0.059932 11 6 0 0.263969 1.772150 -0.053427 12 1 0 -2.345925 2.293843 -0.227300 13 1 0 -4.249990 0.706433 -0.265699 14 1 0 -0.024373 2.698661 0.482730 15 8 0 1.389598 1.335583 0.712760 16 16 0 2.162218 -0.052482 0.225181 17 8 0 2.653064 0.108263 -1.150289 18 1 0 0.595522 2.028267 -1.081412 19 1 0 0.825582 -1.947314 0.900525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389447 0.000000 3 C 2.434102 1.410410 0.000000 4 C 2.804116 2.423555 1.399450 0.000000 5 C 2.414386 2.784613 2.427648 1.408625 0.000000 6 C 1.402168 2.417071 2.811109 2.432344 1.389973 7 H 4.069355 2.769973 2.124292 3.223460 4.395096 8 H 1.088382 2.152659 3.420260 3.892485 3.400136 9 H 2.148989 1.088523 2.164136 3.408002 3.873126 10 C 3.766974 2.474396 1.490698 2.549255 3.823596 11 C 4.305080 3.826542 2.549107 1.502403 2.488713 12 H 3.402368 3.874524 3.412702 2.164927 1.089916 13 H 2.162325 3.402208 3.899059 3.419174 2.154406 14 H 4.811648 4.559979 3.407844 2.180562 2.676144 15 O 5.051501 4.259160 2.879936 2.429425 3.658395 16 S 5.258519 4.127188 2.825935 3.118162 4.523419 17 O 5.856572 4.775308 3.525909 3.711729 5.038521 18 H 4.824454 4.353059 3.106446 2.173647 3.015090 19 H 4.047927 2.707676 2.136836 3.311747 4.482310 6 7 8 9 10 6 C 0.000000 7 H 4.735661 0.000000 8 H 2.161524 4.816246 0.000000 9 H 3.403273 2.708458 2.476770 0.000000 10 C 4.299323 1.110931 4.626747 2.650561 0.000000 11 C 3.780956 3.747084 5.393314 4.708513 3.043335 12 H 2.149972 5.300378 4.300174 4.963032 4.708760 13 H 1.087986 5.794859 2.488862 4.300388 5.386910 14 H 4.038699 4.815274 5.875687 5.509338 4.027082 15 O 4.811548 3.561967 6.112020 4.922978 2.716754 16 S 5.422253 2.418667 6.232216 4.463797 1.831013 17 O 5.967190 2.607639 6.819943 5.100284 2.608377 18 H 4.279701 3.874708 5.892801 5.197927 3.453945 19 H 4.778690 1.769593 4.765355 2.564426 1.108451 11 12 13 14 15 11 C 0.000000 12 H 2.667198 0.000000 13 H 4.642912 2.479276 0.000000 14 H 1.108616 2.461225 4.731275 0.000000 15 O 1.429921 3.969397 5.758313 1.977425 0.000000 16 S 2.647688 5.102287 6.475594 3.523676 1.661745 17 O 3.111174 5.533405 6.985160 4.067626 2.563906 18 H 1.110080 3.074435 5.088381 1.811143 2.080726 19 H 3.880702 5.414597 5.844988 4.741525 3.336283 16 17 18 19 16 S 0.000000 17 O 1.469248 0.000000 18 H 2.913973 2.815074 0.000000 19 H 2.415175 3.430878 4.448173 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 -3.021901 -0.864253 -0.020107 2 6 0 -1.768183 -1.453544 0.087081 3 6 0 -0.597606 -0.666896 0.073158 4 6 0 -0.710677 0.723504 -0.038473 5 6 0 -1.985126 1.311990 -0.155467 6 6 0 -3.132624 0.527628 -0.148486 7 1 0 0.807723 -2.028522 -0.753669 8 1 0 -3.918625 -1.480924 -0.006676 9 1 0 -1.684948 -2.535170 0.176731 10 6 0 0.704596 -1.388541 0.148526 11 6 0 0.480143 1.639297 -0.060535 12 1 0 -2.070701 2.394052 -0.254143 13 1 0 -4.113301 0.988882 -0.244566 14 1 0 0.279507 2.605008 0.445605 15 8 0 1.561926 1.125133 0.720526 16 16 0 2.202222 -0.343116 0.278188 17 8 0 2.703505 -0.272076 -1.101072 18 1 0 0.832206 1.830982 -1.095709 19 1 0 0.697430 -2.084026 1.011610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3068099 0.7041789 0.5821623 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 341.9146498355 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003999 0.000980 0.000330 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.776019476944E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9977 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 -0.001759833 0.000479863 0.000017949 2 6 0.000440857 -0.001130821 0.000618228 3 6 0.002660405 -0.001215626 -0.000514298 4 6 -0.002219256 0.003052522 -0.001217654 5 6 0.001675313 0.000915348 0.000405232 6 6 -0.001358498 -0.000916856 -0.000231725 7 1 0.001382633 -0.000404014 -0.000907626 8 1 -0.000363153 -0.000217346 -0.000157723 9 1 -0.000221134 -0.000365556 0.000041756 10 6 -0.002655153 0.001028082 0.001710593 11 6 -0.000310203 0.000758986 0.001306160 12 1 -0.000022098 0.000009114 0.000118777 13 1 -0.000250416 0.000056288 0.000151284 14 1 -0.001022524 0.001614397 -0.000492542 15 8 -0.002830885 0.002865793 0.000469266 16 16 0.004878973 -0.007728526 -0.002819132 17 8 0.000130679 0.000930732 0.001249712 18 1 0.000289962 -0.000356590 0.000181411 19 1 0.001554330 0.000624212 0.000070329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007728526 RMS 0.001729019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006349466 RMS 0.001040647 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -1.02D-03 DEPred=-8.79D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 4.2660D+00 1.2067D+00 Trust test= 1.16D+00 RLast= 4.02D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00592 0.01410 0.01597 0.01704 Eigenvalues --- 0.02030 0.02050 0.02076 0.02127 0.02133 Eigenvalues --- 0.02166 0.03450 0.04499 0.05619 0.06346 Eigenvalues --- 0.07030 0.10290 0.11034 0.11486 0.12536 Eigenvalues --- 0.14445 0.15830 0.15995 0.16000 0.16047 Eigenvalues --- 0.16381 0.19618 0.21218 0.22000 0.22510 Eigenvalues --- 0.22739 0.23913 0.24460 0.25942 0.32104 Eigenvalues --- 0.32508 0.33277 0.33590 0.34857 0.34873 Eigenvalues --- 0.34972 0.35075 0.38342 0.40807 0.43638 Eigenvalues --- 0.43880 0.46061 0.47179 0.51344 0.62385 Eigenvalues --- 0.99144 RFO step: Lambda=-4.13394236D-04 EMin= 4.00030587D-03 Quartic linear search produced a step of 0.44870. Iteration 1 RMS(Cart)= 0.02249497 RMS(Int)= 0.00046798 Iteration 2 RMS(Cart)= 0.00039846 RMS(Int)= 0.00030690 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00030690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62567 0.00222 0.00035 0.00392 0.00433 2.63000 R2 2.64971 0.00027 0.00046 -0.00070 -0.00014 2.64957 R3 2.05674 0.00042 0.00008 0.00104 0.00113 2.05787 R4 2.66529 0.00210 -0.00029 0.00266 0.00234 2.66763 R5 2.05701 0.00032 -0.00033 0.00077 0.00044 2.05744 R6 2.64458 0.00310 0.00120 0.00463 0.00582 2.65040 R7 2.81701 0.00122 0.00191 -0.00145 0.00076 2.81777 R8 2.66191 -0.00018 -0.00073 -0.00165 -0.00245 2.65946 R9 2.83913 0.00027 0.00189 0.00047 0.00214 2.84127 R10 2.62667 0.00194 0.00034 0.00366 0.00403 2.63070 R11 2.05964 0.00001 -0.00024 -0.00006 -0.00030 2.05934 R12 2.05600 0.00024 0.00010 0.00055 0.00064 2.05664 R13 2.09936 0.00117 0.00066 0.00333 0.00399 2.10334 R14 3.46011 -0.00070 0.00068 -0.00482 -0.00389 3.45622 R15 2.09467 -0.00027 -0.00100 -0.00060 -0.00160 2.09307 R16 2.09498 0.00138 0.00152 0.00259 0.00411 2.09909 R17 2.70216 0.00149 -0.00053 -0.00001 -0.00090 2.70126 R18 2.09775 -0.00016 -0.00019 0.00034 0.00015 2.09790 R19 3.14024 0.00635 0.01648 0.01992 0.03629 3.17654 R20 2.77648 -0.00102 0.00033 -0.00116 -0.00083 2.77565 A1 2.09361 0.00004 0.00085 -0.00041 0.00050 2.09411 A2 2.09690 0.00006 0.00004 0.00016 0.00018 2.09708 A3 2.09267 -0.00010 -0.00089 0.00024 -0.00067 2.09200 A4 2.10781 0.00021 -0.00132 0.00170 0.00030 2.10811 A5 2.09068 -0.00039 0.00100 -0.00280 -0.00176 2.08892 A6 2.08468 0.00018 0.00032 0.00110 0.00146 2.08613 A7 2.08044 -0.00104 0.00030 -0.00302 -0.00277 2.07767 A8 2.04261 0.00013 0.00219 -0.00095 0.00156 2.04418 A9 2.15986 0.00092 -0.00240 0.00411 0.00138 2.16124 A10 2.08840 0.00043 0.00115 0.00113 0.00246 2.09086 A11 2.14449 -0.00093 -0.00800 -0.00200 -0.01086 2.13364 A12 2.05019 0.00050 0.00682 0.00108 0.00850 2.05869 A13 2.10685 0.00029 -0.00143 0.00124 -0.00035 2.10650 A14 2.08670 -0.00013 0.00027 -0.00026 0.00008 2.08678 A15 2.08963 -0.00016 0.00117 -0.00097 0.00027 2.08990 A16 2.08913 0.00008 0.00054 -0.00063 -0.00008 2.08904 A17 2.09452 -0.00008 -0.00079 0.00051 -0.00029 2.09422 A18 2.09954 0.00000 0.00025 0.00013 0.00037 2.09991 A19 1.89538 0.00061 -0.00020 0.00609 0.00587 1.90125 A20 2.02827 0.00147 0.00376 0.00761 0.01114 2.03941 A21 1.91502 0.00066 -0.00146 0.00732 0.00604 1.92105 A22 1.88651 -0.00135 0.00080 -0.00714 -0.00636 1.88015 A23 1.84573 0.00023 -0.00182 0.00106 -0.00090 1.84484 A24 1.88429 -0.00174 -0.00153 -0.01567 -0.01716 1.86713 A25 1.96149 -0.00025 0.00499 -0.00154 0.00391 1.96540 A26 1.95243 -0.00082 -0.01048 0.00557 -0.00650 1.94592 A27 1.95016 0.00032 -0.00395 -0.00085 -0.00452 1.94564 A28 1.77293 0.00149 0.00702 0.00824 0.01587 1.78880 A29 1.90999 -0.00029 -0.00302 -0.00311 -0.00626 1.90373 A30 1.90871 -0.00038 0.00658 -0.00795 -0.00107 1.90764 A31 2.05309 0.00210 -0.02045 0.01774 -0.00421 2.04887 A32 1.78049 -0.00239 -0.01303 -0.00228 -0.01608 1.76441 A33 1.81336 0.00204 0.00833 0.01083 0.01889 1.83225 A34 1.91625 -0.00062 0.00020 -0.01481 -0.01415 1.90210 D1 0.00381 -0.00013 -0.00119 -0.00397 -0.00517 -0.00136 D2 -3.13107 -0.00010 -0.00120 -0.00346 -0.00468 -3.13575 D3 -3.13994 -0.00010 -0.00025 -0.00399 -0.00424 3.13901 D4 0.00836 -0.00007 -0.00025 -0.00349 -0.00375 0.00462 D5 -0.01022 0.00001 0.00239 0.00062 0.00302 -0.00720 D6 3.12870 0.00016 0.00388 0.00405 0.00794 3.13664 D7 3.13353 -0.00002 0.00144 0.00064 0.00209 3.13562 D8 -0.01074 0.00013 0.00294 0.00407 0.00701 -0.00374 D9 0.00984 0.00013 -0.00255 0.00363 0.00107 0.01091 D10 -3.10762 -0.00016 -0.00615 -0.00244 -0.00862 -3.11625 D11 -3.13844 0.00009 -0.00255 0.00311 0.00057 -3.13788 D12 0.02729 -0.00019 -0.00615 -0.00296 -0.00913 0.01816 D13 -0.01695 -0.00002 0.00501 -0.00001 0.00506 -0.01189 D14 3.14080 -0.00040 0.00772 -0.01573 -0.00799 3.13281 D15 3.09879 0.00028 0.00897 0.00642 0.01544 3.11423 D16 -0.02665 -0.00011 0.01168 -0.00931 0.00240 -0.02425 D17 1.10233 0.00047 0.00322 0.02151 0.02478 1.12710 D18 -3.05052 0.00020 0.00674 0.02229 0.02903 -3.02149 D19 -0.90734 -0.00050 0.00630 0.01293 0.01925 -0.88809 D20 -2.01393 0.00020 -0.00062 0.01525 0.01464 -1.99929 D21 0.11641 -0.00007 0.00290 0.01602 0.01889 0.13530 D22 2.25959 -0.00077 0.00246 0.00666 0.00911 2.26870 D23 0.01073 -0.00009 -0.00389 -0.00329 -0.00723 0.00351 D24 -3.12906 -0.00017 -0.00508 -0.00488 -0.01000 -3.13906 D25 3.13703 0.00026 -0.00654 0.01157 0.00509 -3.14107 D26 -0.00276 0.00018 -0.00773 0.00998 0.00231 -0.00045 D27 -2.53256 -0.00035 -0.05067 0.00347 -0.04694 -2.57950 D28 -0.55108 0.00084 -0.04527 0.01625 -0.02882 -0.57990 D29 1.59557 -0.00003 -0.04748 0.00935 -0.03822 1.55736 D30 0.62486 -0.00072 -0.04798 -0.01194 -0.05971 0.56515 D31 2.60634 0.00047 -0.04259 0.00084 -0.04159 2.56476 D32 -1.53019 -0.00040 -0.04480 -0.00605 -0.05098 -1.58118 D33 0.00296 0.00010 0.00014 0.00302 0.00318 0.00614 D34 -3.13594 -0.00005 -0.00135 -0.00042 -0.00176 -3.13770 D35 -3.14044 0.00018 0.00133 0.00461 0.00596 -3.13448 D36 0.00384 0.00004 -0.00016 0.00117 0.00102 0.00486 D37 0.28222 -0.00062 0.01122 -0.02813 -0.01694 0.26528 D38 -1.71028 0.00023 0.01276 -0.01494 -0.00196 -1.71224 D39 2.41722 0.00014 0.01417 -0.02044 -0.00643 2.41079 D40 0.42472 0.00099 0.01572 -0.00725 0.00855 0.43328 D41 -1.87695 -0.00114 0.01168 -0.03064 -0.01896 -1.89591 D42 2.41373 -0.00029 0.01322 -0.01745 -0.00398 2.40976 D43 1.05993 0.00028 0.06220 -0.02812 0.03382 1.09375 D44 -3.12757 0.00047 0.06737 -0.02252 0.04460 -3.08297 D45 -1.11005 0.00072 0.06981 -0.02516 0.04486 -1.06519 D46 -0.88507 -0.00020 -0.04178 0.03347 -0.00761 -0.89268 D47 1.03007 0.00077 -0.03836 0.03930 0.00135 1.03142 Item Value Threshold Converged? Maximum Force 0.006349 0.000450 NO RMS Force 0.001041 0.000300 NO Maximum Displacement 0.097113 0.001800 NO RMS Displacement 0.022515 0.001200 NO Predicted change in Energy=-3.358756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998205 -1.043555 -0.092453 2 6 0 -1.692389 -1.518112 -0.011348 3 6 0 -0.598332 -0.626044 -0.008074 4 6 0 -0.844206 0.753160 -0.074632 5 6 0 -2.167691 1.224384 -0.157740 6 6 0 -3.238987 0.335500 -0.170531 7 1 0 0.941657 -1.811799 -0.880815 8 1 0 -3.834453 -1.741084 -0.096604 9 1 0 -1.510728 -2.590197 0.043566 10 6 0 0.766365 -1.224226 0.048105 11 6 0 0.265724 1.767350 -0.064681 12 1 0 -2.354244 2.296699 -0.211672 13 1 0 -4.259860 0.706491 -0.238620 14 1 0 -0.027881 2.716880 0.431341 15 8 0 1.367977 1.329655 0.733299 16 16 0 2.168161 -0.066528 0.247530 17 8 0 2.693148 0.131418 -1.109897 18 1 0 0.622167 1.989913 -1.092234 19 1 0 0.827932 -1.953034 0.879876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391738 0.000000 3 C 2.437381 1.411651 0.000000 4 C 2.805034 2.425303 1.402529 0.000000 5 C 2.416104 2.787225 2.430919 1.407328 0.000000 6 C 1.402092 2.419334 2.814963 2.432821 1.392104 7 H 4.090749 2.789342 2.130554 3.227732 4.405597 8 H 1.088979 2.155324 3.423979 3.894010 3.402327 9 H 2.150160 1.088753 2.166341 3.411196 3.875970 10 C 3.771523 2.476970 1.491099 2.553245 3.827107 11 C 4.307573 3.825090 2.545217 1.503537 2.494991 12 H 3.403850 3.876978 3.415714 2.163679 1.089757 13 H 2.162360 3.404764 3.903280 3.419908 2.156833 14 H 4.820586 4.571840 3.419596 2.185999 2.674574 15 O 5.037611 4.246188 2.870672 2.424634 3.647736 16 S 5.268919 4.132549 2.834056 3.138476 4.542060 17 O 5.899767 4.812556 3.552690 3.737808 5.072370 18 H 4.827896 4.339554 3.083545 2.171479 3.040169 19 H 4.051161 2.708405 2.140932 3.321237 4.488473 6 7 8 9 10 6 C 0.000000 7 H 4.753229 0.000000 8 H 2.161537 4.840580 0.000000 9 H 3.404764 2.733968 2.477970 0.000000 10 C 4.303881 1.113042 4.632020 2.655382 0.000000 11 C 3.787400 3.732729 5.396441 4.706985 3.035273 12 H 2.151921 5.309470 4.302086 4.965724 4.711963 13 H 1.088326 5.814636 2.488325 4.301803 5.391922 14 H 4.042824 4.813594 5.885759 5.523972 4.038566 15 O 4.798892 3.557505 6.097823 4.912017 2.711777 16 S 5.438166 2.413181 6.241309 4.465952 1.828952 17 O 6.009517 2.626079 6.866047 5.139090 2.625116 18 H 4.300597 3.820967 5.896870 5.178484 3.413482 19 H 4.783364 1.770003 4.768257 2.564123 1.107607 11 12 13 14 15 11 C 0.000000 12 H 2.676948 0.000000 13 H 4.651515 2.482109 0.000000 14 H 1.110788 2.449894 4.732881 0.000000 15 O 1.429443 3.960185 5.745042 1.990978 0.000000 16 S 2.660798 5.123266 6.492562 3.550176 1.680950 17 O 3.108237 5.565197 7.030943 4.057590 2.566949 18 H 1.110159 3.119059 5.119573 1.808957 2.079602 19 H 3.879371 5.420143 5.848910 4.768826 3.330041 16 17 18 19 16 S 0.000000 17 O 1.468810 0.000000 18 H 2.900692 2.782675 0.000000 19 H 2.398953 3.432661 4.413433 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 -3.026796 -0.869179 -0.015543 2 6 0 -1.768682 -1.456864 0.077805 3 6 0 -0.598753 -0.667306 0.052871 4 6 0 -0.719735 0.725867 -0.054469 5 6 0 -1.995755 1.311765 -0.149694 6 6 0 -3.142768 0.523044 -0.134401 7 1 0 0.824618 -2.012314 -0.786311 8 1 0 -3.922454 -1.488332 0.002336 9 1 0 -1.684050 -2.538860 0.164432 10 6 0 0.706770 -1.384101 0.124909 11 6 0 0.477024 1.635763 -0.076398 12 1 0 -2.085234 2.394460 -0.235340 13 1 0 -4.126369 0.982339 -0.212059 14 1 0 0.272143 2.622150 0.391484 15 8 0 1.538679 1.124335 0.732699 16 16 0 2.207909 -0.352036 0.287665 17 8 0 2.742978 -0.242465 -1.075823 18 1 0 0.847812 1.794791 -1.110650 19 1 0 0.705908 -2.090554 0.977973 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3157580 0.6997578 0.5788590 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 341.5992069421 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002089 0.001170 -0.001223 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779406795020E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9977 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 -0.000380212 0.000744690 -0.000003944 2 6 0.000612035 0.000384395 0.000111261 3 6 0.000607120 -0.000863839 0.000000679 4 6 -0.000872815 0.001068384 0.000033647 5 6 0.001001091 -0.000165017 0.000187945 6 6 -0.000191224 -0.000877871 0.000027172 7 1 0.000175855 -0.000008121 -0.000239559 8 1 0.000065495 -0.000058923 -0.000051573 9 1 -0.000143842 -0.000030444 0.000029629 10 6 -0.000878413 0.000328698 -0.000533344 11 6 -0.000138317 -0.000144821 0.000035798 12 1 -0.000095572 -0.000020395 -0.000033548 13 1 0.000079398 0.000069151 0.000017185 14 1 0.000195925 -0.000355726 -0.000168982 15 8 -0.000102982 -0.000266831 -0.000216908 16 16 0.000169023 0.000471808 -0.001288580 17 8 -0.000682207 -0.000140115 0.001665967 18 1 0.000247946 0.000016405 -0.000023922 19 1 0.000331695 -0.000151428 0.000451075 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665967 RMS 0.000484275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001802353 RMS 0.000267281 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 23 DE= -3.39D-04 DEPred=-3.36D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 4.2660D+00 4.7617D-01 Trust test= 1.01D+00 RLast= 1.59D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00398 0.00569 0.01404 0.01598 0.01709 Eigenvalues --- 0.02030 0.02050 0.02077 0.02125 0.02133 Eigenvalues --- 0.02166 0.03391 0.04514 0.05653 0.06437 Eigenvalues --- 0.07033 0.10030 0.11108 0.11511 0.12551 Eigenvalues --- 0.14472 0.15901 0.15998 0.15999 0.16015 Eigenvalues --- 0.16448 0.19366 0.21375 0.22000 0.22697 Eigenvalues --- 0.23238 0.23835 0.24528 0.26103 0.32116 Eigenvalues --- 0.32433 0.33317 0.34049 0.34857 0.34872 Eigenvalues --- 0.34976 0.35096 0.38371 0.40843 0.43676 Eigenvalues --- 0.43886 0.46030 0.46971 0.51483 0.63676 Eigenvalues --- 0.99433 RFO step: Lambda=-3.70681369D-05 EMin= 3.98407253D-03 Quartic linear search produced a step of 0.06746. Iteration 1 RMS(Cart)= 0.00976345 RMS(Int)= 0.00007692 Iteration 2 RMS(Cart)= 0.00008700 RMS(Int)= 0.00002198 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63000 0.00019 0.00029 0.00057 0.00086 2.63087 R2 2.64957 -0.00070 -0.00001 -0.00138 -0.00138 2.64819 R3 2.05787 -0.00001 0.00008 -0.00004 0.00004 2.05791 R4 2.66763 -0.00043 0.00016 -0.00106 -0.00091 2.66673 R5 2.05744 0.00001 0.00003 -0.00001 0.00002 2.05746 R6 2.65040 0.00051 0.00039 0.00145 0.00184 2.65223 R7 2.81777 -0.00057 0.00005 -0.00073 -0.00067 2.81710 R8 2.65946 -0.00075 -0.00017 -0.00184 -0.00201 2.65745 R9 2.84127 -0.00026 0.00014 -0.00076 -0.00064 2.84064 R10 2.63070 0.00025 0.00027 0.00062 0.00089 2.63159 R11 2.05934 0.00000 -0.00002 0.00001 -0.00001 2.05933 R12 2.05664 -0.00005 0.00004 -0.00013 -0.00009 2.05655 R13 2.10334 0.00023 0.00027 0.00056 0.00083 2.10417 R14 3.45622 -0.00024 -0.00026 -0.00072 -0.00096 3.45526 R15 2.09307 0.00046 -0.00011 0.00243 0.00233 2.09540 R16 2.09909 -0.00043 0.00028 -0.00164 -0.00137 2.09772 R17 2.70126 -0.00036 -0.00006 -0.00044 -0.00052 2.70074 R18 2.09790 0.00011 0.00001 0.00043 0.00044 2.09833 R19 3.17654 -0.00058 0.00245 -0.00050 0.00195 3.17849 R20 2.77565 -0.00180 -0.00006 -0.00164 -0.00169 2.77396 A1 2.09411 0.00001 0.00003 0.00017 0.00020 2.09431 A2 2.09708 -0.00009 0.00001 -0.00062 -0.00061 2.09647 A3 2.09200 0.00008 -0.00005 0.00045 0.00041 2.09240 A4 2.10811 0.00009 0.00002 0.00016 0.00017 2.10828 A5 2.08892 -0.00019 -0.00012 -0.00104 -0.00116 2.08776 A6 2.08613 0.00011 0.00010 0.00088 0.00098 2.08712 A7 2.07767 -0.00019 -0.00019 -0.00069 -0.00088 2.07679 A8 2.04418 0.00010 0.00011 0.00115 0.00128 2.04546 A9 2.16124 0.00009 0.00009 -0.00043 -0.00037 2.16087 A10 2.09086 0.00002 0.00017 0.00049 0.00067 2.09153 A11 2.13364 -0.00019 -0.00073 -0.00308 -0.00388 2.12975 A12 2.05869 0.00017 0.00057 0.00259 0.00321 2.06190 A13 2.10650 0.00008 -0.00002 -0.00010 -0.00014 2.10636 A14 2.08678 0.00006 0.00001 0.00067 0.00068 2.08746 A15 2.08990 -0.00014 0.00002 -0.00057 -0.00054 2.08936 A16 2.08904 0.00000 -0.00001 -0.00002 -0.00002 2.08902 A17 2.09422 0.00010 -0.00002 0.00060 0.00058 2.09480 A18 2.09991 -0.00009 0.00003 -0.00058 -0.00056 2.09936 A19 1.90125 0.00016 0.00040 0.00210 0.00250 1.90375 A20 2.03941 -0.00019 0.00075 -0.00167 -0.00095 2.03846 A21 1.92105 0.00027 0.00041 0.00098 0.00139 1.92244 A22 1.88015 0.00001 -0.00043 0.00112 0.00069 1.88084 A23 1.84484 0.00006 -0.00006 0.00132 0.00124 1.84608 A24 1.86713 -0.00030 -0.00116 -0.00361 -0.00476 1.86237 A25 1.96540 -0.00001 0.00026 0.00165 0.00195 1.96734 A26 1.94592 -0.00003 -0.00044 -0.00531 -0.00587 1.94006 A27 1.94564 0.00025 -0.00030 0.00200 0.00171 1.94735 A28 1.78880 -0.00014 0.00107 -0.00001 0.00111 1.78991 A29 1.90373 -0.00002 -0.00042 0.00030 -0.00013 1.90360 A30 1.90764 -0.00009 -0.00007 0.00125 0.00120 1.90885 A31 2.04887 -0.00006 -0.00028 -0.00775 -0.00813 2.04074 A32 1.76441 0.00021 -0.00108 -0.00065 -0.00178 1.76263 A33 1.83225 0.00006 0.00127 0.00182 0.00308 1.83533 A34 1.90210 -0.00019 -0.00095 -0.00133 -0.00226 1.89985 D1 -0.00136 -0.00001 -0.00035 -0.00089 -0.00124 -0.00260 D2 -3.13575 -0.00001 -0.00032 -0.00104 -0.00136 -3.13711 D3 3.13901 -0.00003 -0.00029 -0.00139 -0.00168 3.13734 D4 0.00462 -0.00003 -0.00025 -0.00154 -0.00179 0.00283 D5 -0.00720 0.00000 0.00020 0.00065 0.00086 -0.00634 D6 3.13664 0.00000 0.00054 0.00084 0.00138 3.13802 D7 3.13562 0.00002 0.00014 0.00115 0.00129 3.13690 D8 -0.00374 0.00002 0.00047 0.00134 0.00181 -0.00192 D9 0.01091 0.00002 0.00007 0.00009 0.00016 0.01106 D10 -3.11625 0.00002 -0.00058 -0.00184 -0.00242 -3.11867 D11 -3.13788 0.00002 0.00004 0.00023 0.00027 -3.13761 D12 0.01816 0.00001 -0.00062 -0.00170 -0.00231 0.01585 D13 -0.01189 -0.00002 0.00034 0.00094 0.00128 -0.01061 D14 3.13281 -0.00003 -0.00054 0.00063 0.00010 3.13291 D15 3.11423 -0.00002 0.00104 0.00301 0.00406 3.11828 D16 -0.02425 -0.00002 0.00016 0.00271 0.00287 -0.02138 D17 1.12710 0.00016 0.00167 0.00815 0.00983 1.13693 D18 -3.02149 0.00017 0.00196 0.01014 0.01211 -3.00938 D19 -0.88809 -0.00015 0.00130 0.00483 0.00613 -0.88196 D20 -1.99929 0.00016 0.00099 0.00613 0.00712 -1.99217 D21 0.13530 0.00017 0.00127 0.00812 0.00939 0.14470 D22 2.26870 -0.00015 0.00061 0.00281 0.00342 2.27213 D23 0.00351 0.00001 -0.00049 -0.00118 -0.00167 0.00183 D24 -3.13906 0.00002 -0.00067 -0.00053 -0.00121 -3.14026 D25 -3.14107 0.00002 0.00034 -0.00090 -0.00055 3.14157 D26 -0.00045 0.00002 0.00016 -0.00024 -0.00008 -0.00053 D27 -2.57950 0.00002 -0.00317 -0.01568 -0.01883 -2.59833 D28 -0.57990 -0.00017 -0.00194 -0.01805 -0.01998 -0.59987 D29 1.55736 -0.00013 -0.00258 -0.01881 -0.02140 1.53596 D30 0.56515 0.00001 -0.00403 -0.01598 -0.01999 0.54516 D31 2.56476 -0.00018 -0.00281 -0.01835 -0.02114 2.54362 D32 -1.58118 -0.00014 -0.00344 -0.01911 -0.02256 -1.60373 D33 0.00614 0.00000 0.00021 0.00038 0.00060 0.00674 D34 -3.13770 0.00000 -0.00012 0.00019 0.00007 -3.13763 D35 -3.13448 0.00000 0.00040 -0.00027 0.00013 -3.13435 D36 0.00486 -0.00001 0.00007 -0.00046 -0.00039 0.00447 D37 0.26528 -0.00012 -0.00114 -0.00353 -0.00467 0.26061 D38 -1.71224 0.00000 -0.00013 -0.00244 -0.00255 -1.71479 D39 2.41079 -0.00003 -0.00043 -0.00102 -0.00146 2.40933 D40 0.43328 0.00009 0.00058 0.00007 0.00065 0.43393 D41 -1.89591 -0.00010 -0.00128 -0.00071 -0.00199 -1.89790 D42 2.40976 0.00001 -0.00027 0.00038 0.00013 2.40988 D43 1.09375 0.00019 0.00228 0.02087 0.02313 1.11687 D44 -3.08297 0.00009 0.00301 0.02021 0.02320 -3.05977 D45 -1.06519 -0.00004 0.00303 0.02107 0.02410 -1.04109 D46 -0.89268 -0.00010 -0.00051 -0.01000 -0.01046 -0.90314 D47 1.03142 -0.00001 0.00009 -0.00870 -0.00858 1.02283 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.042991 0.001800 NO RMS Displacement 0.009784 0.001200 NO Predicted change in Energy=-1.953088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999587 -1.042746 -0.089536 2 6 0 -1.693252 -1.517911 -0.012615 3 6 0 -0.599108 -0.626702 -0.012585 4 6 0 -0.845880 0.753387 -0.077956 5 6 0 -2.168556 1.224741 -0.154981 6 6 0 -3.240372 0.335710 -0.165031 7 1 0 0.946517 -1.805077 -0.889894 8 1 0 -3.835603 -1.740591 -0.092733 9 1 0 -1.513023 -2.590284 0.041569 10 6 0 0.765819 -1.223595 0.042342 11 6 0 0.267383 1.763442 -0.071120 12 1 0 -2.355744 2.297042 -0.206835 13 1 0 -4.261204 0.707489 -0.228537 14 1 0 -0.025228 2.720782 0.408591 15 8 0 1.355431 1.326358 0.745966 16 16 0 2.164042 -0.065120 0.257088 17 8 0 2.698100 0.146453 -1.093760 18 1 0 0.637434 1.970188 -1.097415 19 1 0 0.828989 -1.956694 0.871859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392196 0.000000 3 C 2.437481 1.411172 0.000000 4 C 2.804403 2.425098 1.403501 0.000000 5 C 2.415863 2.787171 2.431313 1.406264 0.000000 6 C 1.401363 2.419240 2.815271 2.432206 1.392576 7 H 4.097982 2.796509 2.132415 3.227641 4.407218 8 H 1.089000 2.155382 3.423751 3.893403 3.402370 9 H 2.149869 1.088762 2.166524 3.411671 3.875922 10 C 3.772053 2.477231 1.490746 2.553528 3.826727 11 C 4.306753 3.822930 2.543034 1.503201 2.496202 12 H 3.403303 3.876917 3.416399 2.163139 1.089751 13 H 2.162017 3.404908 3.903542 3.418949 2.156881 14 H 4.822768 4.574521 3.422335 2.186514 2.673875 15 O 5.027614 4.237899 2.865321 2.419280 3.638752 16 S 5.266779 4.130625 2.832507 3.137171 4.539267 17 O 5.906463 4.819021 3.555038 3.736311 5.072312 18 H 4.829236 4.333097 3.074042 2.172585 3.052451 19 H 4.051861 2.708603 2.142564 3.324436 4.490123 6 7 8 9 10 6 C 0.000000 7 H 4.757986 0.000000 8 H 2.161147 4.848535 0.000000 9 H 3.404095 2.744724 2.476771 0.000000 10 C 4.303952 1.113479 4.632345 2.657247 0.000000 11 C 3.788348 3.723700 5.395666 4.705048 3.030463 12 H 2.152007 5.310261 4.301800 4.965666 4.711808 13 H 1.088278 5.819857 2.488509 4.301251 5.391977 14 H 4.044102 4.807677 5.888475 5.527718 4.039555 15 O 4.788810 3.556563 6.087399 4.905537 2.710165 16 S 5.435673 2.413584 6.239016 4.465838 1.828444 17 O 6.013635 2.630224 6.874029 5.149006 2.627065 18 H 4.310248 3.793577 5.898079 5.169106 3.393491 19 H 4.784345 1.772166 4.768182 2.564340 1.108839 11 12 13 14 15 11 C 0.000000 12 H 2.680288 0.000000 13 H 4.652731 2.481517 0.000000 14 H 1.110065 2.447368 4.733157 0.000000 15 O 1.429168 3.952579 5.734042 1.991095 0.000000 16 S 2.654934 5.120889 6.489726 3.546422 1.681983 17 O 3.093353 5.563543 7.035288 4.037418 2.565059 18 H 1.110390 3.139918 5.132837 1.808471 2.080407 19 H 3.878663 5.422212 5.849684 4.777352 3.327375 16 17 18 19 16 S 0.000000 17 O 1.467914 0.000000 18 H 2.882306 2.751793 0.000000 19 H 2.395488 3.432268 4.397174 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 -3.027408 -0.866564 -0.013144 2 6 0 -1.769309 -1.456290 0.074144 3 6 0 -0.598667 -0.668784 0.045248 4 6 0 -0.719253 0.725581 -0.059733 5 6 0 -1.993972 1.312998 -0.146971 6 6 0 -3.142234 0.525338 -0.128212 7 1 0 0.828716 -2.007806 -0.801388 8 1 0 -3.923428 -1.485187 0.006256 9 1 0 -1.687065 -2.538609 0.159135 10 6 0 0.706594 -1.385650 0.113950 11 6 0 0.481273 1.629846 -0.085347 12 1 0 -2.083141 2.395946 -0.229612 13 1 0 -4.125348 0.986540 -0.199833 14 1 0 0.279485 2.623285 0.366985 15 8 0 1.529382 1.119245 0.741257 16 16 0 2.205496 -0.353597 0.291066 17 8 0 2.749409 -0.230569 -1.066798 18 1 0 0.863144 1.772360 -1.118221 19 1 0 0.707233 -2.097232 0.964346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3218973 0.7000656 0.5793062 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 341.6923177534 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000993 0.000373 0.000080 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779629176321E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9977 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 -0.000325720 0.000473169 -0.000039447 2 6 0.000606329 0.000288748 0.000073172 3 6 0.000178593 -0.000741996 0.000138991 4 6 -0.000557971 0.000454653 -0.000140475 5 6 0.000630931 -0.000024355 0.000067070 6 6 -0.000240052 -0.000602184 0.000048943 7 1 -0.000052611 0.000136960 0.000042551 8 1 0.000055681 -0.000056614 -0.000008510 9 1 -0.000055309 -0.000011698 0.000016059 10 6 -0.000490197 -0.000109230 -0.000407281 11 6 -0.000375443 0.000129733 -0.000004866 12 1 -0.000071072 0.000005929 -0.000023919 13 1 0.000042553 0.000066997 -0.000002098 14 1 0.000038221 -0.000108282 -0.000089669 15 8 0.000546011 -0.000311063 -0.000323845 16 16 0.000448920 0.000440411 -0.000078219 17 8 -0.000501570 -0.000122490 0.000807291 18 1 0.000108442 0.000078276 0.000004183 19 1 0.000014264 0.000013034 -0.000079932 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807291 RMS 0.000303195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000943046 RMS 0.000159870 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 DE= -2.22D-05 DEPred=-1.95D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 4.2660D+00 2.1535D-01 Trust test= 1.14D+00 RLast= 7.18D-02 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00374 0.00635 0.01386 0.01597 0.01712 Eigenvalues --- 0.02030 0.02052 0.02077 0.02122 0.02132 Eigenvalues --- 0.02165 0.03359 0.04530 0.05594 0.06460 Eigenvalues --- 0.07035 0.09711 0.11101 0.11465 0.12487 Eigenvalues --- 0.14798 0.15689 0.15995 0.16000 0.16025 Eigenvalues --- 0.16536 0.19182 0.21372 0.22000 0.22632 Eigenvalues --- 0.23366 0.23839 0.24463 0.26470 0.32148 Eigenvalues --- 0.32689 0.33442 0.33670 0.34859 0.34876 Eigenvalues --- 0.34977 0.35089 0.37767 0.40543 0.41702 Eigenvalues --- 0.43883 0.45861 0.46894 0.52682 0.63673 Eigenvalues --- 0.94352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-4.65449989D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13387 -0.13387 Iteration 1 RMS(Cart)= 0.00709126 RMS(Int)= 0.00003071 Iteration 2 RMS(Cart)= 0.00003681 RMS(Int)= 0.00000772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63087 0.00022 0.00012 0.00086 0.00098 2.63185 R2 2.64819 -0.00039 -0.00018 -0.00115 -0.00133 2.64687 R3 2.05791 -0.00001 0.00001 0.00003 0.00004 2.05795 R4 2.66673 -0.00045 -0.00012 -0.00102 -0.00114 2.66559 R5 2.05746 0.00000 0.00000 0.00007 0.00007 2.05753 R6 2.65223 0.00031 0.00025 0.00157 0.00181 2.65405 R7 2.81710 -0.00039 -0.00009 -0.00110 -0.00119 2.81591 R8 2.65745 -0.00036 -0.00027 -0.00124 -0.00152 2.65594 R9 2.84064 0.00008 -0.00009 0.00040 0.00032 2.84095 R10 2.63159 0.00029 0.00012 0.00100 0.00112 2.63271 R11 2.05933 0.00002 0.00000 0.00009 0.00009 2.05942 R12 2.05655 -0.00002 -0.00001 -0.00005 -0.00006 2.05649 R13 2.10417 -0.00012 0.00011 0.00024 0.00035 2.10452 R14 3.45526 0.00023 -0.00013 0.00069 0.00056 3.45581 R15 2.09540 -0.00007 0.00031 0.00056 0.00087 2.09627 R16 2.09772 -0.00014 -0.00018 -0.00032 -0.00050 2.09721 R17 2.70074 0.00032 -0.00007 0.00032 0.00025 2.70099 R18 2.09833 0.00005 0.00006 0.00030 0.00035 2.09869 R19 3.17849 -0.00040 0.00026 0.00102 0.00128 3.17977 R20 2.77396 -0.00094 -0.00023 -0.00163 -0.00186 2.77210 A1 2.09431 -0.00001 0.00003 -0.00005 -0.00002 2.09429 A2 2.09647 -0.00008 -0.00008 -0.00068 -0.00076 2.09571 A3 2.09240 0.00008 0.00005 0.00072 0.00078 2.09318 A4 2.10828 0.00009 0.00002 0.00048 0.00050 2.10878 A5 2.08776 -0.00010 -0.00016 -0.00105 -0.00121 2.08656 A6 2.08712 0.00001 0.00013 0.00058 0.00071 2.08783 A7 2.07679 -0.00005 -0.00012 -0.00055 -0.00066 2.07613 A8 2.04546 -0.00004 0.00017 0.00026 0.00045 2.04591 A9 2.16087 0.00009 -0.00005 0.00029 0.00021 2.16108 A10 2.09153 -0.00002 0.00009 0.00003 0.00012 2.09165 A11 2.12975 -0.00013 -0.00052 -0.00094 -0.00148 2.12827 A12 2.06190 0.00015 0.00043 0.00092 0.00136 2.06327 A13 2.10636 0.00003 -0.00002 0.00028 0.00026 2.10662 A14 2.08746 0.00006 0.00009 0.00056 0.00066 2.08812 A15 2.08936 -0.00009 -0.00007 -0.00085 -0.00092 2.08844 A16 2.08902 -0.00004 0.00000 -0.00019 -0.00019 2.08883 A17 2.09480 0.00010 0.00008 0.00083 0.00090 2.09571 A18 2.09936 -0.00006 -0.00007 -0.00064 -0.00071 2.09864 A19 1.90375 -0.00002 0.00033 0.00019 0.00053 1.90428 A20 2.03846 0.00003 -0.00013 0.00042 0.00026 2.03872 A21 1.92244 -0.00002 0.00019 0.00131 0.00150 1.92395 A22 1.88084 0.00006 0.00009 0.00009 0.00019 1.88104 A23 1.84608 0.00002 0.00017 0.00036 0.00053 1.84660 A24 1.86237 -0.00007 -0.00064 -0.00241 -0.00304 1.85933 A25 1.96734 0.00003 0.00026 -0.00047 -0.00020 1.96715 A26 1.94006 -0.00001 -0.00079 0.00031 -0.00050 1.93956 A27 1.94735 0.00008 0.00023 0.00120 0.00143 1.94879 A28 1.78991 0.00002 0.00015 0.00044 0.00060 1.79051 A29 1.90360 -0.00005 -0.00002 -0.00063 -0.00065 1.90295 A30 1.90885 -0.00008 0.00016 -0.00099 -0.00082 1.90802 A31 2.04074 0.00012 -0.00109 0.00217 0.00106 2.04180 A32 1.76263 0.00004 -0.00024 0.00179 0.00151 1.76414 A33 1.83533 -0.00026 0.00041 0.00055 0.00096 1.83629 A34 1.89985 -0.00013 -0.00030 -0.00109 -0.00139 1.89846 D1 -0.00260 0.00000 -0.00017 -0.00039 -0.00056 -0.00316 D2 -3.13711 -0.00002 -0.00018 -0.00073 -0.00091 -3.13802 D3 3.13734 0.00000 -0.00022 -0.00065 -0.00087 3.13647 D4 0.00283 -0.00001 -0.00024 -0.00099 -0.00123 0.00160 D5 -0.00634 0.00001 0.00011 0.00042 0.00054 -0.00580 D6 3.13802 0.00000 0.00018 0.00030 0.00049 3.13851 D7 3.13690 0.00001 0.00017 0.00068 0.00085 3.13776 D8 -0.00192 0.00000 0.00024 0.00056 0.00080 -0.00112 D9 0.01106 -0.00001 0.00002 0.00002 0.00004 0.01110 D10 -3.11867 -0.00001 -0.00032 0.00041 0.00009 -3.11858 D11 -3.13761 0.00000 0.00004 0.00035 0.00039 -3.13722 D12 0.01585 0.00000 -0.00031 0.00075 0.00044 0.01628 D13 -0.01061 0.00002 0.00017 0.00031 0.00049 -0.01012 D14 3.13291 0.00002 0.00001 -0.00172 -0.00170 3.13121 D15 3.11828 0.00002 0.00054 -0.00011 0.00044 3.11872 D16 -0.02138 0.00002 0.00038 -0.00214 -0.00176 -0.02313 D17 1.13693 0.00006 0.00132 0.01044 0.01176 1.14869 D18 -3.00938 0.00015 0.00162 0.01102 0.01264 -2.99675 D19 -0.88196 0.00006 0.00082 0.00916 0.00997 -0.87198 D20 -1.99217 0.00006 0.00095 0.01086 0.01181 -1.98036 D21 0.14470 0.00015 0.00126 0.01144 0.01269 0.15739 D22 2.27213 0.00005 0.00046 0.00958 0.01003 2.28216 D23 0.00183 -0.00001 -0.00022 -0.00028 -0.00050 0.00133 D24 -3.14026 0.00001 -0.00016 -0.00004 -0.00020 -3.14047 D25 3.14157 -0.00001 -0.00007 0.00168 0.00160 -3.14001 D26 -0.00053 0.00000 -0.00001 0.00191 0.00190 0.00138 D27 -2.59833 -0.00001 -0.00252 -0.00347 -0.00599 -2.60432 D28 -0.59987 0.00002 -0.00267 -0.00301 -0.00568 -0.60555 D29 1.53596 -0.00004 -0.00286 -0.00321 -0.00607 1.52988 D30 0.54516 -0.00001 -0.00268 -0.00547 -0.00814 0.53702 D31 2.54362 0.00003 -0.00283 -0.00501 -0.00783 2.53579 D32 -1.60373 -0.00003 -0.00302 -0.00521 -0.00823 -1.61196 D33 0.00674 -0.00001 0.00008 -0.00009 -0.00001 0.00672 D34 -3.13763 0.00001 0.00001 0.00003 0.00004 -3.13759 D35 -3.13435 -0.00002 0.00002 -0.00033 -0.00031 -3.13466 D36 0.00447 -0.00001 -0.00005 -0.00021 -0.00026 0.00421 D37 0.26061 -0.00020 -0.00062 -0.01382 -0.01444 0.24617 D38 -1.71479 0.00001 -0.00034 -0.01348 -0.01382 -1.72861 D39 2.40933 -0.00015 -0.00020 -0.01320 -0.01340 2.39593 D40 0.43393 0.00006 0.00009 -0.01287 -0.01278 0.42115 D41 -1.89790 -0.00014 -0.00027 -0.01389 -0.01416 -1.91206 D42 2.40988 0.00008 0.00002 -0.01356 -0.01354 2.39635 D43 1.11687 -0.00007 0.00310 -0.00223 0.00086 1.11773 D44 -3.05977 -0.00003 0.00311 -0.00237 0.00073 -3.05904 D45 -1.04109 -0.00012 0.00323 -0.00328 -0.00005 -1.04114 D46 -0.90314 0.00020 -0.00140 0.00997 0.00859 -0.89456 D47 1.02283 -0.00012 -0.00115 0.01099 0.00984 1.03268 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.034466 0.001800 NO RMS Displacement 0.007091 0.001200 NO Predicted change in Energy=-8.947994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000813 -1.042414 -0.085899 2 6 0 -1.693699 -1.517382 -0.011691 3 6 0 -0.599790 -0.626844 -0.015097 4 6 0 -0.847443 0.754032 -0.081140 5 6 0 -2.169706 1.224704 -0.154702 6 6 0 -3.241981 0.335263 -0.161367 7 1 0 0.948504 -1.795523 -0.900582 8 1 0 -3.836125 -1.741139 -0.087188 9 1 0 -1.514391 -2.589905 0.043341 10 6 0 0.764803 -1.223186 0.036931 11 6 0 0.266958 1.763088 -0.075646 12 1 0 -2.358044 2.296835 -0.206885 13 1 0 -4.262696 0.707703 -0.222302 14 1 0 -0.026372 2.722785 0.398262 15 8 0 1.351775 1.328141 0.747091 16 16 0 2.162239 -0.066384 0.267728 17 8 0 2.712417 0.145451 -1.075521 18 1 0 0.641782 1.965357 -1.101304 19 1 0 0.828741 -1.963709 0.860386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392713 0.000000 3 C 2.437749 1.410569 0.000000 4 C 2.804326 2.424931 1.404461 0.000000 5 C 2.415636 2.786767 2.431534 1.405462 0.000000 6 C 1.400661 2.419065 2.815709 2.432204 1.393171 7 H 4.102193 2.801557 2.132395 3.224460 4.404696 8 H 1.089020 2.155401 3.423552 3.893344 3.402607 9 H 2.149624 1.088800 2.166452 3.412071 3.875552 10 C 3.771953 2.476519 1.490116 2.553951 3.826255 11 C 4.306887 3.822270 2.542969 1.503368 2.496685 12 H 3.402701 3.876559 3.417037 2.162861 1.089798 13 H 2.161912 3.405159 3.903950 3.418483 2.156958 14 H 4.822700 4.574610 3.423404 2.186315 2.672807 15 O 5.025776 4.236468 2.865572 2.419117 3.636586 16 S 5.266383 4.129373 2.832474 3.138945 4.539945 17 O 5.918730 4.828105 3.562535 3.745900 5.084075 18 H 4.831794 4.332575 3.072598 2.173899 3.057628 19 H 4.050892 2.705998 2.143450 3.328990 4.493002 6 7 8 9 10 6 C 0.000000 7 H 4.758871 0.000000 8 H 2.161008 4.853580 0.000000 9 H 3.403393 2.754611 2.475457 0.000000 10 C 4.303766 1.113664 4.631654 2.657572 0.000000 11 C 3.789286 3.716011 5.395834 4.704881 3.029579 12 H 2.152019 5.306776 4.301661 4.965339 4.711917 13 H 1.088248 5.820894 2.489387 4.300926 5.391779 14 H 4.043957 4.801301 5.888675 5.528548 4.040693 15 O 4.786825 3.554537 6.085294 4.905227 2.712588 16 S 5.436086 2.414129 6.237879 4.464987 1.828738 17 O 6.027152 2.628569 6.886176 5.157512 2.627531 18 H 4.315589 3.778702 5.900695 5.168144 3.387849 19 H 4.785397 1.773031 4.765333 2.559287 1.109298 11 12 13 14 15 11 C 0.000000 12 H 2.681929 0.000000 13 H 4.653290 2.480581 0.000000 14 H 1.109798 2.446289 4.732029 0.000000 15 O 1.429301 3.951100 5.731226 1.991482 0.000000 16 S 2.656494 5.122794 6.489925 3.547749 1.682659 17 O 3.097865 5.576069 7.049561 4.039264 2.563595 18 H 1.110577 3.147828 5.138896 1.807989 2.080072 19 H 3.883397 5.426500 5.850759 4.786231 3.335068 16 17 18 19 16 S 0.000000 17 O 1.466932 0.000000 18 H 2.883402 2.756855 0.000000 19 H 2.393596 3.427029 4.395537 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 -3.028293 -0.867333 -0.009721 2 6 0 -1.769055 -1.456524 0.072886 3 6 0 -0.599114 -0.669215 0.039905 4 6 0 -0.721251 0.726031 -0.064419 5 6 0 -1.995960 1.312336 -0.146199 6 6 0 -3.144322 0.523877 -0.123400 7 1 0 0.831368 -1.997687 -0.817995 8 1 0 -3.923380 -1.487257 0.012108 9 1 0 -1.687157 -2.538921 0.157700 10 6 0 0.706243 -1.385060 0.103569 11 6 0 0.479877 1.629717 -0.091955 12 1 0 -2.086867 2.395242 -0.228119 13 1 0 -4.127530 0.985422 -0.190936 14 1 0 0.277629 2.624924 0.355605 15 8 0 1.526178 1.121447 0.738598 16 16 0 2.204057 -0.353639 0.295942 17 8 0 2.762474 -0.230182 -1.054916 18 1 0 0.864844 1.768424 -1.124399 19 1 0 0.708233 -2.105007 0.947497 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3258536 0.6993407 0.5785115 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 341.6500737896 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000350 -0.000216 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779771767885E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9977 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 -0.000191315 0.000218628 -0.000041074 2 6 0.000360120 0.000131794 0.000079205 3 6 -0.000161940 -0.000216826 0.000171974 4 6 0.000015519 -0.000004271 -0.000041450 5 6 0.000277037 0.000033082 0.000002196 6 6 -0.000127695 -0.000275084 0.000009218 7 1 -0.000109801 0.000163185 0.000135571 8 1 0.000035638 -0.000029434 0.000018305 9 1 0.000004548 -0.000004232 -0.000004503 10 6 -0.000003329 -0.000159083 -0.000315917 11 6 -0.000228966 -0.000039967 -0.000197670 12 1 -0.000032262 0.000008337 -0.000005416 13 1 0.000018028 0.000040432 -0.000004445 14 1 0.000047567 -0.000021993 -0.000005945 15 8 0.000460347 -0.000556268 -0.000288483 16 16 0.000075567 0.000806938 0.000664233 17 8 -0.000254614 -0.000145031 0.000047908 18 1 -0.000030706 0.000000102 0.000077334 19 1 -0.000153744 0.000049691 -0.000301042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806938 RMS 0.000218137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695842 RMS 0.000121163 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.43D-05 DEPred=-8.95D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 4.2660D+00 1.4904D-01 Trust test= 1.59D+00 RLast= 4.97D-02 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00138 0.00581 0.01358 0.01614 0.01729 Eigenvalues --- 0.02030 0.02050 0.02076 0.02129 0.02137 Eigenvalues --- 0.02171 0.03517 0.04616 0.05598 0.06463 Eigenvalues --- 0.07061 0.10326 0.11121 0.11455 0.12410 Eigenvalues --- 0.14616 0.15630 0.15996 0.16000 0.16080 Eigenvalues --- 0.16697 0.19948 0.21992 0.22120 0.22524 Eigenvalues --- 0.23454 0.23944 0.24603 0.25854 0.32265 Eigenvalues --- 0.32542 0.33449 0.34339 0.34857 0.34862 Eigenvalues --- 0.34974 0.35093 0.37725 0.41060 0.42705 Eigenvalues --- 0.44799 0.45789 0.47746 0.52503 0.62920 Eigenvalues --- 1.02040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.93057450D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.38530 -1.21952 -0.16577 Iteration 1 RMS(Cart)= 0.02063982 RMS(Int)= 0.00025162 Iteration 2 RMS(Cart)= 0.00030567 RMS(Int)= 0.00006107 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63185 0.00014 0.00150 0.00115 0.00266 2.63451 R2 2.64687 -0.00015 -0.00207 -0.00080 -0.00284 2.64403 R3 2.05795 -0.00001 0.00006 0.00001 0.00007 2.05801 R4 2.66559 -0.00028 -0.00173 -0.00075 -0.00249 2.66310 R5 2.05753 0.00000 0.00010 0.00016 0.00026 2.05779 R6 2.65405 -0.00014 0.00282 0.00086 0.00364 2.65769 R7 2.81591 -0.00020 -0.00176 0.00007 -0.00173 2.81418 R8 2.65594 -0.00012 -0.00243 -0.00106 -0.00350 2.65244 R9 2.84095 -0.00010 0.00033 -0.00056 -0.00021 2.84075 R10 2.63271 0.00015 0.00171 0.00111 0.00283 2.63554 R11 2.05942 0.00001 0.00012 0.00014 0.00026 2.05968 R12 2.05649 0.00000 -0.00009 -0.00003 -0.00012 2.05637 R13 2.10452 -0.00022 0.00062 -0.00034 0.00028 2.10480 R14 3.45581 0.00022 0.00061 0.00126 0.00184 3.45766 R15 2.09627 -0.00027 0.00159 -0.00059 0.00100 2.09727 R16 2.09721 -0.00003 -0.00093 -0.00029 -0.00121 2.09600 R17 2.70099 0.00017 0.00026 0.00065 0.00095 2.70194 R18 2.09869 -0.00008 0.00056 -0.00025 0.00032 2.09900 R19 3.17977 -0.00070 0.00209 -0.00207 0.00004 3.17981 R20 2.77210 -0.00016 -0.00285 -0.00138 -0.00423 2.76787 A1 2.09429 -0.00004 0.00001 -0.00010 -0.00009 2.09421 A2 2.09571 -0.00003 -0.00115 -0.00072 -0.00188 2.09383 A3 2.09318 0.00007 0.00115 0.00082 0.00196 2.09515 A4 2.10878 0.00002 0.00072 0.00017 0.00085 2.10964 A5 2.08656 0.00000 -0.00186 -0.00081 -0.00266 2.08390 A6 2.08783 -0.00001 0.00115 0.00064 0.00181 2.08964 A7 2.07613 0.00007 -0.00107 -0.00022 -0.00124 2.07489 A8 2.04591 -0.00001 0.00084 0.00111 0.00211 2.04802 A9 2.16108 -0.00006 0.00023 -0.00092 -0.00089 2.16019 A10 2.09165 -0.00001 0.00028 0.00015 0.00043 2.09208 A11 2.12827 -0.00002 -0.00270 -0.00120 -0.00405 2.12422 A12 2.06327 0.00003 0.00242 0.00106 0.00361 2.06687 A13 2.10662 0.00000 0.00034 0.00012 0.00042 2.10705 A14 2.08812 0.00003 0.00102 0.00063 0.00167 2.08979 A15 2.08844 -0.00003 -0.00136 -0.00075 -0.00209 2.08635 A16 2.08883 -0.00004 -0.00027 -0.00013 -0.00038 2.08845 A17 2.09571 0.00007 0.00135 0.00088 0.00223 2.09793 A18 2.09864 -0.00002 -0.00108 -0.00076 -0.00185 2.09680 A19 1.90428 -0.00004 0.00115 -0.00072 0.00052 1.90479 A20 2.03872 0.00004 0.00020 -0.00030 -0.00038 2.03834 A21 1.92395 -0.00015 0.00232 0.00134 0.00372 1.92767 A22 1.88104 0.00008 0.00038 0.00026 0.00072 1.88175 A23 1.84660 -0.00001 0.00093 -0.00009 0.00081 1.84741 A24 1.85933 0.00009 -0.00500 -0.00049 -0.00539 1.85394 A25 1.96715 0.00004 0.00005 0.00003 0.00012 1.96727 A26 1.93956 0.00007 -0.00166 -0.00150 -0.00327 1.93629 A27 1.94879 -0.00003 0.00227 0.00105 0.00333 1.95212 A28 1.79051 -0.00006 0.00101 -0.00041 0.00065 1.79116 A29 1.90295 -0.00001 -0.00092 0.00018 -0.00075 1.90220 A30 1.90802 -0.00002 -0.00094 0.00055 -0.00036 1.90766 A31 2.04180 0.00006 0.00012 0.00083 0.00083 2.04263 A32 1.76414 0.00002 0.00180 0.00219 0.00370 1.76784 A33 1.83629 -0.00043 0.00184 -0.00231 -0.00045 1.83583 A34 1.89846 0.00000 -0.00229 0.00149 -0.00075 1.89771 D1 -0.00316 0.00001 -0.00098 0.00015 -0.00083 -0.00399 D2 -3.13802 0.00000 -0.00149 0.00032 -0.00117 -3.13920 D3 3.13647 0.00001 -0.00148 0.00007 -0.00141 3.13505 D4 0.00160 0.00001 -0.00200 0.00024 -0.00175 -0.00016 D5 -0.00580 0.00001 0.00089 -0.00014 0.00074 -0.00506 D6 3.13851 0.00000 0.00091 0.00014 0.00105 3.13955 D7 3.13776 0.00000 0.00139 -0.00006 0.00133 3.13909 D8 -0.00112 -0.00001 0.00141 0.00022 0.00163 0.00051 D9 0.01110 -0.00002 0.00008 -0.00007 0.00001 0.01111 D10 -3.11858 0.00000 -0.00028 0.00201 0.00173 -3.11685 D11 -3.13722 -0.00001 0.00058 -0.00025 0.00034 -3.13688 D12 0.01628 0.00000 0.00022 0.00184 0.00206 0.01834 D13 -0.01012 0.00001 0.00089 -0.00001 0.00087 -0.00925 D14 3.13121 0.00005 -0.00234 -0.00060 -0.00294 3.12827 D15 3.11872 0.00000 0.00128 -0.00223 -0.00094 3.11778 D16 -0.02313 0.00004 -0.00196 -0.00282 -0.00476 -0.02789 D17 1.14869 0.00002 0.01792 0.01682 0.03476 1.18345 D18 -2.99675 0.00012 0.01951 0.01636 0.03586 -2.96089 D19 -0.87198 0.00015 0.01483 0.01659 0.03138 -0.84060 D20 -1.98036 0.00003 0.01755 0.01901 0.03657 -1.94379 D21 0.15739 0.00013 0.01914 0.01855 0.03768 0.19507 D22 2.28216 0.00016 0.01447 0.01877 0.03319 2.31535 D23 0.00133 0.00000 -0.00097 0.00002 -0.00096 0.00037 D24 -3.14047 0.00001 -0.00048 0.00012 -0.00037 -3.14083 D25 -3.14001 -0.00004 0.00213 0.00059 0.00273 -3.13728 D26 0.00138 -0.00003 0.00262 0.00069 0.00332 0.00470 D27 -2.60432 -0.00002 -0.01141 -0.00733 -0.01872 -2.62304 D28 -0.60555 -0.00002 -0.01118 -0.00877 -0.01992 -0.62547 D29 1.52988 -0.00001 -0.01196 -0.00839 -0.02037 1.50952 D30 0.53702 0.00002 -0.01459 -0.00791 -0.02249 0.51454 D31 2.53579 0.00001 -0.01435 -0.00935 -0.02368 2.51211 D32 -1.61196 0.00002 -0.01514 -0.00897 -0.02413 -1.63609 D33 0.00672 -0.00001 0.00008 0.00006 0.00015 0.00687 D34 -3.13759 0.00000 0.00007 -0.00022 -0.00015 -3.13774 D35 -3.13466 -0.00002 -0.00041 -0.00004 -0.00044 -3.13511 D36 0.00421 -0.00001 -0.00042 -0.00032 -0.00074 0.00347 D37 0.24617 -0.00018 -0.02078 -0.01979 -0.04059 0.20558 D38 -1.72861 -0.00004 -0.01957 -0.02148 -0.04103 -1.76964 D39 2.39593 -0.00014 -0.01880 -0.02073 -0.03959 2.35634 D40 0.42115 0.00000 -0.01760 -0.02243 -0.04003 0.38112 D41 -1.91206 -0.00008 -0.01994 -0.02095 -0.04090 -1.95295 D42 2.39635 0.00006 -0.01873 -0.02264 -0.04134 2.35501 D43 1.11773 -0.00004 0.00502 0.00347 0.00844 1.12617 D44 -3.05904 0.00001 0.00486 0.00254 0.00736 -3.05168 D45 -1.04114 -0.00004 0.00392 0.00277 0.00668 -1.03446 D46 -0.89456 0.00022 0.01016 0.01014 0.02039 -0.87416 D47 1.03268 -0.00025 0.01221 0.00904 0.02125 1.05393 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.097607 0.001800 NO RMS Displacement 0.020645 0.001200 NO Predicted change in Energy=-1.923271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004292 -1.041552 -0.075262 2 6 0 -1.695233 -1.516347 -0.008145 3 6 0 -0.601961 -0.627196 -0.020706 4 6 0 -0.851418 0.755219 -0.088733 5 6 0 -2.172568 1.224728 -0.153871 6 6 0 -3.246102 0.334439 -0.151572 7 1 0 0.954896 -1.763979 -0.931601 8 1 0 -3.838004 -1.742224 -0.070656 9 1 0 -1.518023 -2.589263 0.048703 10 6 0 0.763107 -1.220915 0.021750 11 6 0 0.266086 1.760689 -0.088832 12 1 0 -2.363404 2.296496 -0.207244 13 1 0 -4.266429 0.708752 -0.206019 14 1 0 -0.028151 2.728132 0.366913 15 8 0 1.339222 1.332091 0.753201 16 16 0 2.155931 -0.067165 0.298794 17 8 0 2.749013 0.142917 -1.023870 18 1 0 0.654587 1.946802 -1.112640 19 1 0 0.828899 -1.984752 0.824207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394120 0.000000 3 C 2.438413 1.409251 0.000000 4 C 2.804182 2.424569 1.406389 0.000000 5 C 2.415361 2.786141 2.431905 1.403610 0.000000 6 C 1.399159 2.418921 2.816620 2.432184 1.394667 7 H 4.114655 2.817317 2.132090 3.212406 4.395254 8 H 1.089054 2.155550 3.423120 3.893231 3.403441 9 H 2.149366 1.088937 2.166493 3.413036 3.875048 10 C 3.772913 2.476208 1.489199 2.554212 3.824944 11 C 4.306752 3.819980 2.541681 1.503258 2.497703 12 H 3.401576 3.876064 3.418400 2.162333 1.089933 13 H 2.161863 3.406064 3.904795 3.417341 2.157129 14 H 4.823219 4.575525 3.426037 2.185809 2.670199 15 O 5.018630 4.230977 2.864600 2.416720 3.628633 16 S 5.264717 4.126233 2.832258 3.141757 4.539802 17 O 5.950071 4.851410 3.581681 3.769947 5.113627 18 H 4.836714 4.328390 3.065404 2.176305 3.071389 19 H 4.048707 2.698788 2.145739 3.341312 4.501800 6 7 8 9 10 6 C 0.000000 7 H 4.760271 0.000000 8 H 2.160885 4.869659 0.000000 9 H 3.402117 2.785214 2.472657 0.000000 10 C 4.303826 1.113813 4.631470 2.660198 0.000000 11 C 3.791253 3.688902 5.395766 4.703620 3.024767 12 H 2.152191 5.293701 4.301670 4.964960 4.711655 13 H 1.088183 5.822637 2.491818 4.300642 5.391820 14 H 4.043983 4.778240 5.889866 5.531334 4.042301 15 O 4.779030 3.545689 6.077320 4.902773 2.717493 16 S 5.435631 2.415685 6.234547 4.463346 1.829713 17 O 6.061270 2.619851 6.917454 5.179075 2.626249 18 H 4.328827 3.727312 5.905761 5.161864 3.366459 19 H 4.789199 1.774113 4.758107 2.544580 1.109826 11 12 13 14 15 11 C 0.000000 12 H 2.686137 0.000000 13 H 4.654461 2.478394 0.000000 14 H 1.109155 2.443230 4.729603 0.000000 15 O 1.429803 3.944867 5.721187 1.991948 0.000000 16 S 2.657597 5.125170 6.488728 3.548034 1.682682 17 O 3.107476 5.607281 7.085583 4.041071 2.561177 18 H 1.110744 3.170221 5.154719 1.807121 2.080375 19 H 3.895988 5.439097 5.854802 4.811956 3.356623 16 17 18 19 16 S 0.000000 17 O 1.464691 0.000000 18 H 2.881362 2.765593 0.000000 19 H 2.390441 3.410161 4.386214 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 -3.030583 -0.868897 0.000454 2 6 0 -1.768666 -1.457344 0.070216 3 6 0 -0.600390 -0.670479 0.025905 4 6 0 -0.725794 0.726541 -0.076754 5 6 0 -2.000207 1.310859 -0.144308 6 6 0 -3.149030 0.520827 -0.110374 7 1 0 0.839410 -1.965342 -0.866346 8 1 0 -3.923566 -1.491597 0.029871 9 1 0 -1.687628 -2.540019 0.154066 10 6 0 0.706423 -1.382987 0.073737 11 6 0 0.477149 1.627363 -0.111866 12 1 0 -2.094885 2.393704 -0.224551 13 1 0 -4.132255 0.983651 -0.166994 14 1 0 0.275187 2.628672 0.320355 15 8 0 1.515895 1.125955 0.733079 16 16 0 2.199577 -0.352124 0.309667 17 8 0 2.795975 -0.230095 -1.022527 18 1 0 0.870605 1.751547 -1.143139 19 1 0 0.711526 -2.128810 0.895585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3375746 0.6976705 0.5767693 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 341.5826813005 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000079 0.000933 -0.000532 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780049045291E-01 A.U. after 16 cycles NFock= 15 Conv=0.85D-08 -V/T= 0.9977 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 0.000315348 -0.000333949 -0.000029980 2 6 -0.000257517 -0.000119141 0.000102388 3 6 -0.000652962 0.000543065 0.000233104 4 6 0.000947322 -0.000954047 -0.000002354 5 6 -0.000687788 0.000081497 -0.000105209 6 6 0.000227250 0.000461690 -0.000026301 7 1 -0.000179058 0.000150191 0.000224791 8 1 -0.000009003 0.000049542 0.000059317 9 1 0.000138101 0.000065977 -0.000032314 10 6 0.000556188 -0.000092306 -0.000147184 11 6 0.000058043 -0.000152065 -0.000314383 12 1 0.000064284 -0.000011333 0.000032282 13 1 -0.000033646 -0.000045116 -0.000020521 14 1 0.000004965 0.000244401 0.000100937 15 8 0.000258363 -0.000714422 -0.000364454 16 16 -0.000516758 0.000867639 0.002468847 17 8 0.000468374 -0.000006927 -0.001736134 18 1 -0.000238877 -0.000106415 0.000198548 19 1 -0.000462629 0.000071719 -0.000641380 ------------------------------------------------------------------- Cartesian Forces: Max 0.002468847 RMS 0.000531774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001756446 RMS 0.000268304 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -2.77D-05 DEPred=-1.92D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 4.2660D+00 4.3864D-01 Trust test= 1.44D+00 RLast= 1.46D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00561 0.01343 0.01614 0.01729 Eigenvalues --- 0.02030 0.02051 0.02076 0.02130 0.02143 Eigenvalues --- 0.02173 0.03495 0.04585 0.05645 0.06506 Eigenvalues --- 0.07072 0.10627 0.10889 0.11547 0.12456 Eigenvalues --- 0.14177 0.15813 0.15996 0.16000 0.16162 Eigenvalues --- 0.16900 0.19422 0.21631 0.22003 0.22722 Eigenvalues --- 0.23556 0.23827 0.24675 0.25180 0.32259 Eigenvalues --- 0.32341 0.33476 0.34657 0.34861 0.34886 Eigenvalues --- 0.34985 0.35157 0.38066 0.41110 0.43532 Eigenvalues --- 0.45804 0.46748 0.50847 0.53255 0.62241 Eigenvalues --- 1.43061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-8.70475515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54111 0.26529 -0.76429 -0.04211 Iteration 1 RMS(Cart)= 0.03384314 RMS(Int)= 0.00069690 Iteration 2 RMS(Cart)= 0.00083263 RMS(Int)= 0.00019897 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63451 -0.00025 0.00226 0.00112 0.00342 2.63792 R2 2.64403 0.00029 -0.00266 -0.00127 -0.00384 2.64018 R3 2.05801 -0.00002 0.00007 -0.00007 -0.00001 2.05801 R4 2.66310 -0.00007 -0.00230 -0.00151 -0.00387 2.65923 R5 2.05779 -0.00004 0.00020 0.00007 0.00027 2.05806 R6 2.65769 -0.00084 0.00351 0.00114 0.00452 2.66221 R7 2.81418 -0.00001 -0.00193 -0.00048 -0.00254 2.81164 R8 2.65244 0.00043 -0.00320 -0.00145 -0.00469 2.64775 R9 2.84075 -0.00015 0.00012 -0.00053 -0.00031 2.84043 R10 2.63554 -0.00027 0.00247 0.00116 0.00369 2.63923 R11 2.05968 -0.00002 0.00021 0.00012 0.00033 2.06000 R12 2.05637 0.00002 -0.00012 -0.00009 -0.00021 2.05616 R13 2.10480 -0.00030 0.00047 -0.00020 0.00027 2.10507 R14 3.45766 0.00032 0.00140 0.00193 0.00322 3.46088 R15 2.09727 -0.00054 0.00134 -0.00011 0.00123 2.09849 R16 2.09600 0.00025 -0.00112 -0.00043 -0.00155 2.09445 R17 2.70194 0.00001 0.00069 0.00070 0.00154 2.70348 R18 2.09900 -0.00028 0.00047 -0.00039 0.00009 2.09909 R19 3.17981 -0.00080 0.00114 -0.00256 -0.00136 3.17845 R20 2.76787 0.00176 -0.00386 -0.00163 -0.00548 2.76238 A1 2.09421 -0.00002 -0.00005 0.00003 -0.00001 2.09420 A2 2.09383 0.00005 -0.00165 -0.00105 -0.00271 2.09112 A3 2.09515 -0.00003 0.00171 0.00102 0.00272 2.09786 A4 2.10964 -0.00010 0.00087 0.00003 0.00077 2.11041 A5 2.08390 0.00020 -0.00246 -0.00091 -0.00331 2.08058 A6 2.08964 -0.00010 0.00159 0.00088 0.00254 2.09218 A7 2.07489 0.00028 -0.00124 -0.00007 -0.00117 2.07372 A8 2.04802 -0.00007 0.00156 0.00179 0.00388 2.05190 A9 2.16019 -0.00021 -0.00033 -0.00176 -0.00276 2.15742 A10 2.09208 -0.00003 0.00036 0.00012 0.00051 2.09260 A11 2.12422 0.00014 -0.00355 -0.00211 -0.00611 2.11811 A12 2.06687 -0.00011 0.00319 0.00198 0.00556 2.07244 A13 2.10705 -0.00010 0.00043 -0.00006 0.00027 2.10732 A14 2.08979 -0.00001 0.00146 0.00097 0.00248 2.09227 A15 2.08635 0.00012 -0.00189 -0.00091 -0.00275 2.08360 A16 2.08845 -0.00002 -0.00036 -0.00006 -0.00038 2.08806 A17 2.09793 -0.00004 0.00196 0.00109 0.00303 2.10096 A18 2.09680 0.00007 -0.00160 -0.00103 -0.00265 2.09415 A19 1.90479 -0.00009 0.00081 -0.00088 0.00022 1.90501 A20 2.03834 0.00016 -0.00004 -0.00088 -0.00188 2.03646 A21 1.92767 -0.00043 0.00329 0.00167 0.00520 1.93287 A22 1.88175 0.00007 0.00057 0.00086 0.00167 1.88342 A23 1.84741 -0.00007 0.00091 -0.00024 0.00057 1.84798 A24 1.85394 0.00035 -0.00557 -0.00047 -0.00569 1.84825 A25 1.96727 0.00009 -0.00001 0.00040 0.00052 1.96779 A26 1.93629 0.00012 -0.00242 -0.00275 -0.00546 1.93083 A27 1.95212 -0.00021 0.00303 0.00173 0.00477 1.95688 A28 1.79116 -0.00007 0.00088 -0.00061 0.00038 1.79154 A29 1.90220 0.00002 -0.00093 0.00021 -0.00075 1.90145 A30 1.90766 0.00007 -0.00081 0.00086 0.00014 1.90780 A31 2.04263 0.00011 0.00096 0.00110 0.00168 2.04431 A32 1.76784 -0.00015 0.00315 0.00349 0.00569 1.77353 A33 1.83583 -0.00063 0.00066 -0.00300 -0.00227 1.83357 A34 1.89771 0.00014 -0.00162 0.00164 0.00020 1.89791 D1 -0.00399 0.00002 -0.00095 0.00018 -0.00078 -0.00476 D2 -3.13920 0.00001 -0.00143 0.00036 -0.00107 -3.14026 D3 3.13505 0.00003 -0.00154 0.00001 -0.00153 3.13352 D4 -0.00016 0.00003 -0.00202 0.00018 -0.00182 -0.00198 D5 -0.00506 0.00000 0.00087 -0.00028 0.00058 -0.00448 D6 3.13955 -0.00001 0.00102 -0.00011 0.00091 3.14047 D7 3.13909 -0.00002 0.00146 -0.00010 0.00135 3.14044 D8 0.00051 -0.00003 0.00161 0.00007 0.00168 0.00219 D9 0.01111 -0.00002 0.00004 0.00005 0.00012 0.01123 D10 -3.11685 0.00000 0.00091 0.00309 0.00401 -3.11284 D11 -3.13688 -0.00002 0.00051 -0.00013 0.00039 -3.13649 D12 0.01834 0.00000 0.00137 0.00291 0.00428 0.02262 D13 -0.00925 0.00002 0.00092 -0.00019 0.00071 -0.00854 D14 3.12827 0.00009 -0.00296 -0.00147 -0.00445 3.12382 D15 3.11778 0.00000 0.00001 -0.00341 -0.00337 3.11440 D16 -0.02789 0.00006 -0.00387 -0.00469 -0.00853 -0.03642 D17 1.18345 -0.00005 0.02870 0.02881 0.05759 1.24103 D18 -2.96089 0.00010 0.03011 0.02859 0.05862 -2.90226 D19 -0.84060 0.00033 0.02528 0.02866 0.05381 -0.78679 D20 -1.94379 -0.00003 0.02962 0.03199 0.06166 -1.88213 D21 0.19507 0.00011 0.03102 0.03177 0.06269 0.25776 D22 2.31535 0.00035 0.02620 0.03184 0.05788 2.37323 D23 0.00037 0.00000 -0.00099 0.00010 -0.00090 -0.00052 D24 -3.14083 0.00000 -0.00041 0.00019 -0.00024 -3.14107 D25 -3.13728 -0.00007 0.00275 0.00134 0.00415 -3.13313 D26 0.00470 -0.00007 0.00333 0.00143 0.00481 0.00951 D27 -2.62304 -0.00005 -0.01575 -0.01297 -0.02868 -2.65172 D28 -0.62547 -0.00001 -0.01620 -0.01523 -0.03134 -0.65681 D29 1.50952 0.00002 -0.01682 -0.01487 -0.03173 1.47779 D30 0.51454 0.00002 -0.01957 -0.01423 -0.03378 0.48075 D31 2.51211 0.00006 -0.02002 -0.01649 -0.03645 2.47565 D32 -1.63609 0.00009 -0.02064 -0.01613 -0.03684 -1.67293 D33 0.00687 -0.00001 0.00009 0.00014 0.00025 0.00712 D34 -3.13774 0.00000 -0.00005 -0.00003 -0.00007 -3.13781 D35 -3.13511 -0.00001 -0.00049 0.00005 -0.00041 -3.13552 D36 0.00347 0.00000 -0.00063 -0.00012 -0.00073 0.00274 D37 0.20558 -0.00022 -0.03381 -0.03419 -0.06806 0.13752 D38 -1.76964 -0.00010 -0.03346 -0.03630 -0.06968 -1.83933 D39 2.35634 -0.00016 -0.03229 -0.03528 -0.06776 2.28859 D40 0.38112 -0.00004 -0.03194 -0.03740 -0.06938 0.31174 D41 -1.95295 -0.00004 -0.03363 -0.03539 -0.06905 -2.02200 D42 2.35501 0.00007 -0.03328 -0.03751 -0.07067 2.28434 D43 1.12617 -0.00007 0.00623 0.00552 0.01157 1.13774 D44 -3.05168 0.00005 0.00555 0.00430 0.00975 -3.04193 D45 -1.03446 0.00007 0.00459 0.00459 0.00914 -1.02532 D46 -0.87416 0.00032 0.01752 0.01784 0.03562 -0.83854 D47 1.05393 -0.00039 0.01908 0.01660 0.03566 1.08960 Item Value Threshold Converged? Maximum Force 0.001756 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.162412 0.001800 NO RMS Displacement 0.033873 0.001200 NO Predicted change in Energy=-2.614611D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009117 -1.040427 -0.057483 2 6 0 -1.697522 -1.514983 -0.001517 3 6 0 -0.605753 -0.627563 -0.028952 4 6 0 -0.857514 0.756697 -0.100444 5 6 0 -2.177110 1.224730 -0.153127 6 6 0 -3.251995 0.333166 -0.136281 7 1 0 0.964866 -1.708366 -0.981310 8 1 0 -3.840469 -1.743752 -0.042644 9 1 0 -1.522780 -2.588280 0.058436 10 6 0 0.760583 -1.215933 -0.003214 11 6 0 0.264889 1.756401 -0.110093 12 1 0 -2.371553 2.295902 -0.208935 13 1 0 -4.271769 0.709909 -0.181269 14 1 0 -0.029767 2.735659 0.317265 15 8 0 1.319404 1.338675 0.761785 16 16 0 2.143601 -0.068307 0.349361 17 8 0 2.805606 0.135335 -0.937925 18 1 0 0.673655 1.916524 -1.130448 19 1 0 0.828902 -2.018516 0.761212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395929 0.000000 3 C 2.438736 1.407205 0.000000 4 C 2.803729 2.424031 1.408783 0.000000 5 C 2.415020 2.785501 2.432195 1.401130 0.000000 6 C 1.397125 2.418719 2.817289 2.431913 1.396620 7 H 4.134264 2.843536 2.131188 3.189597 4.377323 8 H 1.089051 2.155516 3.421909 3.892764 3.404535 9 H 2.149065 1.089080 2.166330 3.414189 3.874526 10 C 3.774174 2.476230 1.487856 2.553225 3.822218 11 C 4.306290 3.816385 2.539268 1.503093 2.499577 12 H 3.400077 3.875588 3.420101 2.161767 1.090106 13 H 2.161780 3.407228 3.905343 3.415532 2.157181 14 H 4.824499 4.577224 3.429706 2.185392 2.667443 15 O 5.006738 4.222302 2.863142 2.412697 3.616028 16 S 5.259376 4.119491 2.831048 3.144780 4.537949 17 O 5.997382 4.886570 3.611871 3.808662 5.160440 18 H 4.843308 4.321135 3.053286 2.179584 3.092022 19 H 4.044416 2.686655 2.148800 3.359799 4.515614 6 7 8 9 10 6 C 0.000000 7 H 4.760655 0.000000 8 H 2.160708 4.896283 0.000000 9 H 3.400433 2.836142 2.468831 0.000000 10 C 4.303277 1.113954 4.631396 2.664748 0.000000 11 C 3.794042 3.640549 5.395330 4.701107 3.015279 12 H 2.152391 5.269005 4.301648 4.964588 4.710158 13 H 1.088071 5.823269 2.495134 4.300285 5.391209 14 H 4.044802 4.735499 5.892038 5.535377 4.042578 15 O 4.766052 3.528248 6.064054 4.898335 2.724615 16 S 5.432262 2.418656 6.226546 4.458390 1.831418 17 O 6.113615 2.605655 6.964396 5.210157 2.623305 18 H 4.348117 3.639626 5.912551 5.150828 3.330241 19 H 4.794749 1.775123 4.746020 2.519709 1.110474 11 12 13 14 15 11 C 0.000000 12 H 2.692890 0.000000 13 H 4.656337 2.475269 0.000000 14 H 1.108333 2.440130 4.727237 0.000000 15 O 1.430618 3.934685 5.704902 1.992341 0.000000 16 S 2.658988 5.127162 6.484146 3.547786 1.681961 17 O 3.125444 5.657071 7.140861 4.046792 2.558483 18 H 1.110790 3.204124 5.178231 1.806006 2.081213 19 H 3.915007 5.458781 5.860837 4.851451 3.392834 16 17 18 19 16 S 0.000000 17 O 1.461789 0.000000 18 H 2.879259 2.784764 0.000000 19 H 2.387753 3.381346 4.368869 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 -3.032900 -0.871972 0.017934 2 6 0 -1.767325 -1.458945 0.066913 3 6 0 -0.602416 -0.672019 0.003982 4 6 0 -0.732746 0.727148 -0.096100 5 6 0 -2.006812 1.308403 -0.141535 6 6 0 -3.155434 0.515630 -0.089325 7 1 0 0.852108 -1.907615 -0.944503 8 1 0 -3.922464 -1.498792 0.060444 9 1 0 -1.686583 -2.541897 0.149312 10 6 0 0.707214 -1.377822 0.024629 11 6 0 0.472813 1.623583 -0.144271 12 1 0 -2.107298 2.391066 -0.219472 13 1 0 -4.138768 0.979714 -0.129059 14 1 0 0.272017 2.634111 0.264284 15 8 0 1.500115 1.133706 0.722527 16 16 0 2.191017 -0.349125 0.331557 17 8 0 2.848082 -0.232823 -0.969045 18 1 0 0.878012 1.724703 -1.173563 19 1 0 0.716773 -2.166393 0.806433 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3557090 0.6953341 0.5743353 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 341.4964002560 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000315 0.001418 -0.000850 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780417291625E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 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 0.000892781 -0.001114519 -0.000013154 2 6 -0.001156874 -0.000585895 0.000178172 3 6 -0.001027997 0.001514970 0.000274272 4 6 0.002101623 -0.001961190 -0.000034915 5 6 -0.001929161 0.000205755 -0.000191776 6 6 0.000620868 0.001468851 -0.000091562 7 1 -0.000189052 0.000106870 0.000315307 8 1 -0.000110540 0.000146041 0.000103336 9 1 0.000305742 0.000131729 -0.000065100 10 6 0.001196614 -0.000048890 0.000093378 11 6 0.000367753 -0.000249147 -0.000315392 12 1 0.000211467 -0.000034939 0.000079113 13 1 -0.000130944 -0.000165856 -0.000035108 14 1 -0.000093477 0.000604126 0.000175862 15 8 -0.000083339 -0.000803988 -0.000549728 16 16 -0.001365395 0.000627473 0.004793725 17 8 0.001631455 0.000204656 -0.003976008 18 1 -0.000484892 -0.000232606 0.000347257 19 1 -0.000756631 0.000186558 -0.001087678 ------------------------------------------------------------------- Cartesian Forces: Max 0.004793725 RMS 0.001118037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004268721 RMS 0.000558101 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -3.68D-05 DEPred=-2.61D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 4.2660D+00 7.3203D-01 Trust test= 1.41D+00 RLast= 2.44D-01 DXMaxT set to 2.54D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00021 0.00556 0.01325 0.01615 0.01726 Eigenvalues --- 0.02030 0.02051 0.02076 0.02130 0.02145 Eigenvalues --- 0.02172 0.03475 0.04601 0.05662 0.06557 Eigenvalues --- 0.07070 0.10460 0.10781 0.11544 0.12525 Eigenvalues --- 0.13878 0.15910 0.15996 0.16001 0.16263 Eigenvalues --- 0.17021 0.19156 0.21507 0.22002 0.22778 Eigenvalues --- 0.23428 0.23884 0.24953 0.25124 0.32257 Eigenvalues --- 0.32349 0.33460 0.34765 0.34862 0.34909 Eigenvalues --- 0.34992 0.35252 0.38068 0.41111 0.43621 Eigenvalues --- 0.45807 0.47023 0.52152 0.56039 0.61183 Eigenvalues --- 2.28755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.44211596D-05. DidBck=T Rises=F RFO-DIIS coefs: -1.39840 6.63789 -4.81447 0.34738 0.22760 Iteration 1 RMS(Cart)= 0.02673296 RMS(Int)= 0.00072575 Iteration 2 RMS(Cart)= 0.00051993 RMS(Int)= 0.00059620 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00059620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63792 -0.00060 0.00232 0.00085 0.00328 2.64121 R2 2.64018 0.00096 -0.00174 -0.00265 -0.00412 2.63606 R3 2.05801 -0.00001 0.00026 -0.00038 -0.00012 2.05788 R4 2.65923 0.00047 -0.00042 -0.00402 -0.00460 2.65463 R5 2.05806 -0.00008 0.00040 -0.00012 0.00028 2.05834 R6 2.66221 -0.00151 0.00313 0.00129 0.00403 2.66625 R7 2.81164 0.00035 -0.00042 -0.00211 -0.00294 2.80870 R8 2.64775 0.00120 -0.00227 -0.00254 -0.00492 2.64283 R9 2.84043 -0.00024 -0.00017 -0.00003 0.00011 2.84055 R10 2.63923 -0.00072 0.00229 0.00125 0.00370 2.64293 R11 2.06000 -0.00008 0.00025 0.00017 0.00042 2.06042 R12 2.05616 0.00007 0.00004 -0.00034 -0.00030 2.05585 R13 2.10507 -0.00036 0.00016 -0.00018 -0.00001 2.10506 R14 3.46088 0.00040 -0.00001 0.00334 0.00297 3.46385 R15 2.09849 -0.00093 0.00027 0.00132 0.00159 2.10008 R16 2.09445 0.00063 -0.00082 -0.00083 -0.00165 2.09279 R17 2.70348 -0.00016 0.00030 0.00108 0.00183 2.70531 R18 2.09909 -0.00053 0.00083 -0.00051 0.00032 2.09941 R19 3.17845 -0.00069 0.00227 -0.00510 -0.00263 3.17581 R20 2.76238 0.00427 -0.00334 -0.00272 -0.00606 2.75632 A1 2.09420 0.00000 -0.00038 0.00023 -0.00010 2.09410 A2 2.09112 0.00018 -0.00089 -0.00207 -0.00299 2.08813 A3 2.09786 -0.00018 0.00127 0.00184 0.00309 2.10095 A4 2.11041 -0.00025 0.00144 -0.00024 0.00081 2.11122 A5 2.08058 0.00046 -0.00237 -0.00123 -0.00341 2.07718 A6 2.09218 -0.00021 0.00094 0.00147 0.00260 2.09478 A7 2.07372 0.00047 -0.00187 0.00056 -0.00088 2.07284 A8 2.05190 -0.00011 -0.00089 0.00296 0.00365 2.05555 A9 2.15742 -0.00035 0.00280 -0.00361 -0.00284 2.15458 A10 2.09260 -0.00002 0.00039 -0.00017 0.00031 2.09291 A11 2.11811 0.00030 -0.00077 -0.00348 -0.00560 2.11252 A12 2.07244 -0.00028 0.00042 0.00365 0.00525 2.07769 A13 2.10732 -0.00021 0.00102 -0.00040 0.00033 2.10765 A14 2.09227 -0.00010 0.00059 0.00203 0.00276 2.09502 A15 2.08360 0.00031 -0.00161 -0.00163 -0.00309 2.08051 A16 2.08806 0.00002 -0.00059 0.00002 -0.00047 2.08760 A17 2.10096 -0.00021 0.00152 0.00191 0.00338 2.10435 A18 2.09415 0.00020 -0.00094 -0.00193 -0.00292 2.09123 A19 1.90501 -0.00008 0.00079 -0.00192 -0.00029 1.90472 A20 2.03646 0.00034 0.00296 -0.00291 -0.00283 2.03362 A21 1.93287 -0.00073 0.00214 0.00162 0.00448 1.93735 A22 1.88342 0.00001 -0.00124 0.00261 0.00208 1.88550 A23 1.84798 -0.00014 0.00148 -0.00015 0.00102 1.84900 A24 1.84825 0.00058 -0.00637 0.00109 -0.00420 1.84405 A25 1.96779 0.00013 -0.00104 0.00101 0.00034 1.96813 A26 1.93083 0.00014 0.00085 -0.00444 -0.00445 1.92637 A27 1.95688 -0.00042 0.00147 0.00304 0.00451 1.96139 A28 1.79154 -0.00002 0.00124 -0.00176 -0.00020 1.79134 A29 1.90145 0.00005 -0.00097 0.00033 -0.00071 1.90074 A30 1.90780 0.00016 -0.00165 0.00146 0.00006 1.90787 A31 2.04431 0.00031 0.00073 0.00054 0.00013 2.04444 A32 1.77353 -0.00044 0.00158 0.00555 0.00428 1.77780 A33 1.83357 -0.00082 0.00227 -0.00454 -0.00205 1.83151 A34 1.89791 0.00028 -0.00235 0.00265 0.00085 1.89876 D1 -0.00476 0.00002 -0.00106 0.00052 -0.00056 -0.00533 D2 -3.14026 0.00002 -0.00158 0.00078 -0.00079 -3.14105 D3 3.13352 0.00006 -0.00143 0.00002 -0.00143 3.13209 D4 -0.00198 0.00006 -0.00195 0.00028 -0.00165 -0.00363 D5 -0.00448 -0.00001 0.00125 -0.00050 0.00072 -0.00375 D6 3.14047 -0.00001 0.00164 -0.00083 0.00084 3.14130 D7 3.14044 -0.00004 0.00162 0.00001 0.00160 -3.14114 D8 0.00219 -0.00005 0.00201 -0.00031 0.00172 0.00392 D9 0.01123 -0.00003 -0.00030 0.00013 -0.00009 0.01114 D10 -3.11284 -0.00002 -0.00176 0.00546 0.00372 -3.10912 D11 -3.13649 -0.00003 0.00021 -0.00014 0.00011 -3.13638 D12 0.02262 -0.00001 -0.00126 0.00519 0.00393 0.02655 D13 -0.00854 0.00003 0.00143 -0.00080 0.00058 -0.00797 D14 3.12382 0.00011 -0.00085 -0.00173 -0.00264 3.12118 D15 3.11440 0.00002 0.00291 -0.00640 -0.00340 3.11100 D16 -0.03642 0.00010 0.00063 -0.00734 -0.00662 -0.04304 D17 1.24103 -0.00010 0.00024 0.04460 0.04507 1.28611 D18 -2.90226 0.00010 0.00142 0.04438 0.04554 -2.85672 D19 -0.78679 0.00054 -0.00315 0.04499 0.04143 -0.74536 D20 -1.88213 -0.00009 -0.00125 0.05016 0.04906 -1.83307 D21 0.25776 0.00011 -0.00007 0.04994 0.04952 0.30729 D22 2.37323 0.00055 -0.00465 0.05055 0.04541 2.41865 D23 -0.00052 -0.00001 -0.00124 0.00082 -0.00041 -0.00094 D24 -3.14107 -0.00002 -0.00059 0.00096 0.00034 -3.14073 D25 -3.13313 -0.00010 0.00084 0.00177 0.00280 -3.13033 D26 0.00951 -0.00010 0.00149 0.00191 0.00355 0.01306 D27 -2.65172 -0.00010 -0.00287 -0.01977 -0.02251 -2.67423 D28 -0.65681 0.00005 -0.00146 -0.02415 -0.02535 -0.68217 D29 1.47779 0.00006 -0.00188 -0.02332 -0.02532 1.45247 D30 0.48075 -0.00001 -0.00507 -0.02072 -0.02573 0.45502 D31 2.47565 0.00014 -0.00366 -0.02509 -0.02857 2.44709 D32 -1.67293 0.00015 -0.00408 -0.02426 -0.02853 -1.70146 D33 0.00712 0.00000 -0.00011 -0.00017 -0.00024 0.00688 D34 -3.13781 0.00001 -0.00050 0.00016 -0.00034 -3.13816 D35 -3.13552 0.00000 -0.00075 -0.00031 -0.00098 -3.13650 D36 0.00274 0.00001 -0.00115 0.00002 -0.00109 0.00165 D37 0.13752 -0.00033 0.00053 -0.05402 -0.05366 0.08386 D38 -1.83933 -0.00018 0.00171 -0.05748 -0.05551 -1.89484 D39 2.28859 -0.00018 0.00270 -0.05654 -0.05439 2.23420 D40 0.31174 -0.00004 0.00388 -0.06000 -0.05624 0.25549 D41 -2.02200 -0.00006 0.00082 -0.05503 -0.05428 -2.07628 D42 2.28434 0.00008 0.00200 -0.05849 -0.05614 2.22820 D43 1.13774 -0.00012 0.00226 0.00773 0.00948 1.14722 D44 -3.04193 0.00010 0.00213 0.00578 0.00763 -3.03430 D45 -1.02532 0.00021 0.00096 0.00589 0.00675 -1.01857 D46 -0.83854 0.00045 -0.00154 0.02894 0.02817 -0.81036 D47 1.08960 -0.00056 0.00086 0.02725 0.02807 1.11767 Item Value Threshold Converged? Maximum Force 0.004269 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.131902 0.001800 NO RMS Displacement 0.026755 0.001200 NO Predicted change in Energy=-2.006183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012532 -1.039431 -0.043562 2 6 0 -1.698608 -1.513601 0.003699 3 6 0 -0.608816 -0.628030 -0.035054 4 6 0 -0.862486 0.757910 -0.109273 5 6 0 -2.180192 1.224451 -0.152462 6 6 0 -3.256370 0.331672 -0.124093 7 1 0 0.971485 -1.662122 -1.019212 8 1 0 -3.841121 -1.745706 -0.021099 9 1 0 -1.526369 -2.587322 0.065950 10 6 0 0.758259 -1.211169 -0.023192 11 6 0 0.264639 1.752263 -0.127133 12 1 0 -2.378475 2.295019 -0.210641 13 1 0 -4.275243 0.711193 -0.161674 14 1 0 -0.029120 2.740337 0.277690 15 8 0 1.304141 1.343441 0.768268 16 16 0 2.131629 -0.069068 0.388276 17 8 0 2.845749 0.128282 -0.868125 18 1 0 0.689514 1.891818 -1.144109 19 1 0 0.830073 -2.043066 0.710163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397666 0.000000 3 C 2.438683 1.404772 0.000000 4 C 2.803115 2.423144 1.410917 0.000000 5 C 2.414500 2.784464 2.432014 1.398526 0.000000 6 C 1.394942 2.418261 2.817534 2.431580 1.398578 7 H 4.148739 2.863180 2.129617 3.169857 4.360806 8 H 1.088985 2.155192 3.420116 3.892061 3.405551 9 H 2.148638 1.089229 2.165856 3.414971 3.873604 10 C 3.774755 2.475557 1.486300 2.551764 3.818829 11 C 4.305855 3.812784 2.537163 1.503152 2.501285 12 H 3.398308 3.874757 3.421510 2.161296 1.090328 13 H 2.161729 3.408241 3.905410 3.413479 2.157025 14 H 4.826033 4.578018 3.432164 2.185007 2.666468 15 O 4.997081 4.214707 2.862068 2.409813 3.605895 16 S 5.252664 4.111604 2.828725 3.145818 4.534025 17 O 6.030167 4.909891 3.633186 3.837094 5.193635 18 H 4.848563 4.314796 3.043895 2.182965 3.108690 19 H 4.042400 2.678367 2.151297 3.373677 4.525757 6 7 8 9 10 6 C 0.000000 7 H 4.759329 0.000000 8 H 2.160565 4.915730 0.000000 9 H 3.398463 2.876256 2.464544 0.000000 10 C 4.302068 1.113948 4.630338 2.668570 0.000000 11 C 3.796788 3.599092 5.394840 4.698616 3.006059 12 H 2.152422 5.247379 4.301478 4.963854 4.708247 13 H 1.087910 5.822040 2.498915 4.299805 5.389879 14 H 4.047004 4.697319 5.894507 5.538099 4.040408 15 O 4.755865 3.512714 6.053070 4.894481 2.729548 16 S 5.427121 2.421730 6.217109 4.452690 1.832988 17 O 6.150676 2.596390 6.995964 5.230910 2.620240 18 H 4.364000 3.567295 5.917718 5.141700 3.299956 19 H 4.799414 1.776472 4.737428 2.502807 1.111314 11 12 13 14 15 11 C 0.000000 12 H 2.699558 0.000000 13 H 4.657848 2.471564 0.000000 14 H 1.107459 2.440542 4.726523 0.000000 15 O 1.431587 3.927522 5.691577 1.992377 0.000000 16 S 2.658673 5.127245 6.477596 3.545958 1.680569 17 O 3.138233 5.693817 7.179650 4.049764 2.555572 18 H 1.110961 3.232104 5.196909 1.804974 2.082227 19 H 3.927505 5.473722 5.866028 4.879158 3.420021 16 17 18 19 16 S 0.000000 17 O 1.458581 0.000000 18 H 2.876277 2.799209 0.000000 19 H 2.386279 3.356888 4.352170 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 -3.033723 -0.874015 0.032096 2 6 0 -1.765102 -1.459691 0.064581 3 6 0 -0.603740 -0.673156 -0.012778 4 6 0 -0.737908 0.727941 -0.110819 5 6 0 -2.010873 1.306423 -0.139005 6 6 0 -3.159512 0.511328 -0.072132 7 1 0 0.860680 -1.859224 -1.004738 8 1 0 -3.919725 -1.504993 0.084595 9 1 0 -1.685251 -2.542953 0.145740 10 6 0 0.707663 -1.372661 -0.014424 11 6 0 0.470485 1.619974 -0.170234 12 1 0 -2.116856 2.388886 -0.215542 13 1 0 -4.142248 0.977251 -0.098498 14 1 0 0.271705 2.637338 0.219537 15 8 0 1.488728 1.139311 0.713839 16 16 0 2.182875 -0.346757 0.347676 17 8 0 2.885626 -0.236085 -0.925646 18 1 0 0.885017 1.702770 -1.197631 19 1 0 0.722115 -2.193620 0.734466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3700752 0.6940277 0.5729439 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 341.4788070979 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000278 0.001015 -0.000590 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780307863495E-01 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9977 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 0.001356724 -0.001983305 0.000010728 2 6 -0.002240984 -0.001326678 0.000297663 3 6 -0.001235169 0.002499643 0.000268787 4 6 0.003431378 -0.002642129 -0.000167297 5 6 -0.003262047 0.000495656 -0.000242677 6 6 0.000951985 0.002564350 -0.000173212 7 1 -0.000082850 0.000016222 0.000394582 8 1 -0.000265274 0.000241787 0.000147308 9 1 0.000471401 0.000173496 -0.000092237 10 6 0.001930185 -0.000175038 0.000431989 11 6 0.000557262 -0.000276289 -0.000165521 12 1 0.000388975 -0.000068746 0.000130336 13 1 -0.000266026 -0.000301479 -0.000048844 14 1 -0.000239812 0.000999468 0.000225851 15 8 -0.000639541 -0.000639884 -0.000860873 16 16 -0.002309413 -0.000118038 0.007278352 17 8 0.003174183 0.000505303 -0.006407333 18 1 -0.000747010 -0.000389425 0.000540752 19 1 -0.000973967 0.000425086 -0.001568354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007278352 RMS 0.001776873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007141633 RMS 0.000897444 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= 1.09D-05 DEPred=-2.01D-05 R=-5.45D-01 Trust test=-5.45D-01 RLast= 1.93D-01 DXMaxT set to 1.27D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 ITU= 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00559 0.01317 0.01620 0.01734 Eigenvalues --- 0.02030 0.02051 0.02076 0.02129 0.02142 Eigenvalues --- 0.02172 0.03491 0.04600 0.05643 0.06581 Eigenvalues --- 0.07065 0.10451 0.10813 0.11519 0.12444 Eigenvalues --- 0.13888 0.15714 0.15996 0.16000 0.16153 Eigenvalues --- 0.16582 0.19006 0.21505 0.22002 0.22660 Eigenvalues --- 0.23450 0.23904 0.24751 0.25074 0.32250 Eigenvalues --- 0.32276 0.33448 0.34784 0.34862 0.34901 Eigenvalues --- 0.34997 0.35289 0.38054 0.41099 0.43157 Eigenvalues --- 0.45199 0.45805 0.48592 0.52707 0.62179 Eigenvalues --- 1.15620 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-8.78114736D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32794 -3.97624 0.00000 6.64622 -3.99793 Iteration 1 RMS(Cart)= 0.05552974 RMS(Int)= 0.00192854 Iteration 2 RMS(Cart)= 0.00221056 RMS(Int)= 0.00082920 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00082919 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64121 -0.00076 -0.00782 0.00370 -0.00428 2.63692 R2 2.63606 0.00180 0.00691 -0.00108 0.00546 2.64152 R3 2.05788 0.00005 -0.00018 0.00031 0.00013 2.05802 R4 2.65463 0.00144 0.00617 0.00050 0.00689 2.66153 R5 2.05834 -0.00010 -0.00074 0.00049 -0.00025 2.05809 R6 2.66625 -0.00182 -0.00902 0.00318 -0.00528 2.66097 R7 2.80870 0.00107 0.00264 0.00162 0.00484 2.81354 R8 2.64283 0.00212 0.00909 -0.00210 0.00713 2.64997 R9 2.84055 -0.00046 0.00278 -0.00335 -0.00097 2.83958 R10 2.64293 -0.00105 -0.00785 0.00309 -0.00498 2.63795 R11 2.06042 -0.00015 -0.00063 0.00014 -0.00049 2.05993 R12 2.05585 0.00015 0.00025 0.00013 0.00038 2.05624 R13 2.10506 -0.00038 -0.00007 -0.00065 -0.00072 2.10433 R14 3.46385 0.00046 -0.00725 0.00238 -0.00440 3.45944 R15 2.10008 -0.00142 -0.00031 -0.00346 -0.00378 2.09630 R16 2.09279 0.00104 0.00312 -0.00122 0.00190 2.09469 R17 2.70531 -0.00035 -0.00315 0.00103 -0.00279 2.70252 R18 2.09941 -0.00083 0.00078 -0.00104 -0.00026 2.09915 R19 3.17581 -0.00015 0.00511 -0.00441 0.00045 3.17627 R20 2.75632 0.00714 0.01027 -0.00241 0.00785 2.76417 A1 2.09410 0.00004 0.00003 -0.00010 -0.00013 2.09397 A2 2.08813 0.00034 0.00516 -0.00113 0.00406 2.09219 A3 2.10095 -0.00038 -0.00519 0.00122 -0.00393 2.09702 A4 2.11122 -0.00041 -0.00125 0.00006 -0.00065 2.11057 A5 2.07718 0.00071 0.00646 -0.00180 0.00439 2.08157 A6 2.09478 -0.00030 -0.00521 0.00174 -0.00374 2.09103 A7 2.07284 0.00055 0.00255 -0.00099 0.00097 2.07381 A8 2.05555 -0.00006 -0.00921 0.00487 -0.00655 2.04900 A9 2.15458 -0.00048 0.00676 -0.00391 0.00571 2.16029 A10 2.09291 0.00002 -0.00162 0.00090 -0.00088 2.09203 A11 2.11252 0.00049 0.01354 -0.00378 0.01164 2.12415 A12 2.07769 -0.00050 -0.01186 0.00284 -0.01070 2.06699 A13 2.10765 -0.00030 -0.00037 0.00009 0.00013 2.10778 A14 2.09502 -0.00023 -0.00469 0.00101 -0.00388 2.09114 A15 2.08051 0.00053 0.00506 -0.00110 0.00376 2.08426 A16 2.08760 0.00011 0.00065 0.00003 0.00055 2.08815 A17 2.10435 -0.00044 -0.00582 0.00140 -0.00435 2.10000 A18 2.09123 0.00033 0.00517 -0.00144 0.00380 2.09503 A19 1.90472 0.00003 -0.00021 0.00196 0.00050 1.90522 A20 2.03362 0.00049 0.00327 -0.00379 0.00348 2.03710 A21 1.93735 -0.00097 -0.01165 0.00478 -0.00781 1.92954 A22 1.88550 -0.00011 -0.00280 0.00045 -0.00329 1.88221 A23 1.84900 -0.00023 -0.00019 -0.00021 0.00001 1.84901 A24 1.84405 0.00075 0.01161 -0.00310 0.00698 1.85103 A25 1.96813 0.00017 -0.00204 0.00075 -0.00176 1.96637 A26 1.92637 0.00012 0.01524 -0.00517 0.01144 1.93781 A27 1.96139 -0.00064 -0.00972 0.00236 -0.00745 1.95395 A28 1.79134 0.00013 -0.00059 -0.00067 -0.00171 1.78963 A29 1.90074 0.00009 0.00043 0.00127 0.00183 1.90257 A30 1.90787 0.00022 -0.00262 0.00124 -0.00184 1.90603 A31 2.04444 0.00069 -0.00222 0.00281 0.00214 2.04658 A32 1.77780 -0.00081 -0.01314 0.00315 -0.00615 1.77165 A33 1.83151 -0.00090 0.00831 -0.00477 0.00334 1.83486 A34 1.89876 0.00038 -0.00297 0.00397 0.00031 1.89907 D1 -0.00533 0.00002 0.00129 -0.00020 0.00111 -0.00422 D2 -3.14105 0.00001 0.00123 -0.00038 0.00082 -3.14023 D3 3.13209 0.00008 0.00243 -0.00006 0.00240 3.13449 D4 -0.00363 0.00007 0.00238 -0.00024 0.00210 -0.00153 D5 -0.00375 -0.00001 -0.00041 -0.00066 -0.00103 -0.00478 D6 3.14130 -0.00001 -0.00213 0.00066 -0.00148 3.13982 D7 -3.14114 -0.00007 -0.00157 -0.00080 -0.00234 3.13971 D8 0.00392 -0.00007 -0.00328 0.00053 -0.00279 0.00112 D9 0.01114 -0.00004 -0.00032 0.00053 0.00010 0.01124 D10 -3.10912 -0.00007 -0.00990 0.00204 -0.00796 -3.11708 D11 -3.13638 -0.00002 -0.00022 0.00069 0.00043 -3.13596 D12 0.02655 -0.00005 -0.00981 0.00220 -0.00764 0.01891 D13 -0.00797 0.00004 -0.00148 -0.00001 -0.00137 -0.00934 D14 3.12118 0.00012 0.00924 -0.00363 0.00581 3.12699 D15 3.11100 0.00008 0.00866 -0.00149 0.00708 3.11808 D16 -0.04304 0.00016 0.01938 -0.00511 0.01426 -0.02878 D17 1.28611 -0.00011 -0.13770 0.04506 -0.09290 1.19321 D18 -2.85672 0.00013 -0.13923 0.04448 -0.09435 -2.95107 D19 -0.74536 0.00071 -0.13071 0.04137 -0.08873 -0.83409 D20 -1.83307 -0.00015 -0.14777 0.04660 -0.10133 -1.93439 D21 0.30729 0.00008 -0.14929 0.04602 -0.10277 0.20451 D22 2.41865 0.00067 -0.14078 0.04291 -0.09715 2.32149 D23 -0.00094 -0.00003 0.00236 -0.00086 0.00146 0.00052 D24 -3.14073 -0.00004 0.00124 -0.00050 0.00076 -3.13997 D25 -3.13033 -0.00012 -0.00810 0.00274 -0.00564 -3.13597 D26 0.01306 -0.00013 -0.00922 0.00309 -0.00634 0.00671 D27 -2.67423 -0.00014 0.07171 -0.01940 0.05209 -2.62214 D28 -0.68217 0.00019 0.07940 -0.02302 0.05611 -0.62605 D29 1.45247 0.00011 0.08006 -0.02350 0.05674 1.50921 D30 0.45502 -0.00006 0.08231 -0.02300 0.05924 0.51426 D31 2.44709 0.00028 0.09000 -0.02661 0.06326 2.51035 D32 -1.70146 0.00019 0.09067 -0.02710 0.06389 -1.63757 D33 0.00688 0.00002 -0.00140 0.00120 -0.00025 0.00663 D34 -3.13816 0.00001 0.00029 -0.00012 0.00019 -3.13797 D35 -3.13650 0.00003 -0.00029 0.00085 0.00044 -3.13606 D36 0.00165 0.00002 0.00141 -0.00046 0.00088 0.00253 D37 0.08386 -0.00048 0.15873 -0.05148 0.10766 0.19153 D38 -1.89484 -0.00028 0.16422 -0.05537 0.10853 -1.78630 D39 2.23420 -0.00017 0.15850 -0.05123 0.10815 2.34234 D40 0.25549 0.00003 0.16398 -0.05512 0.10902 0.36451 D41 -2.07628 -0.00013 0.16248 -0.05274 0.10999 -1.96629 D42 2.22820 0.00007 0.16797 -0.05662 0.11086 2.33906 D43 1.14722 -0.00019 -0.03697 0.00820 -0.02815 1.11907 D44 -3.03430 0.00013 -0.03227 0.00624 -0.02567 -3.05997 D45 -1.01857 0.00039 -0.03316 0.00787 -0.02519 -1.04376 D46 -0.81036 0.00057 -0.07662 0.02733 -0.05043 -0.86080 D47 1.11767 -0.00065 -0.07411 0.02480 -0.04932 1.06835 Item Value Threshold Converged? Maximum Force 0.007142 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.263378 0.001800 NO RMS Displacement 0.055511 0.001200 NO Predicted change in Energy=-6.091775D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.005846 -1.040907 -0.072583 2 6 0 -1.695377 -1.515880 -0.007677 3 6 0 -0.602096 -0.628101 -0.022880 4 6 0 -0.852427 0.755905 -0.091234 5 6 0 -2.172644 1.224460 -0.153966 6 6 0 -3.247483 0.333761 -0.148952 7 1 0 0.957299 -1.756561 -0.939383 8 1 0 -3.838269 -1.743101 -0.066312 9 1 0 -1.520375 -2.589261 0.050232 10 6 0 0.762867 -1.221358 0.017582 11 6 0 0.264312 1.761299 -0.092534 12 1 0 -2.365429 2.295962 -0.208388 13 1 0 -4.267052 0.710208 -0.201462 14 1 0 -0.030314 2.727529 0.363852 15 8 0 1.339252 1.335377 0.749082 16 16 0 2.153790 -0.066917 0.307253 17 8 0 2.762133 0.135428 -1.007499 18 1 0 0.653527 1.948314 -1.115991 19 1 0 0.830288 -1.989287 0.815277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395400 0.000000 3 C 2.439445 1.408420 0.000000 4 C 2.804656 2.424573 1.408123 0.000000 5 C 2.415105 2.785434 2.432238 1.402302 0.000000 6 C 1.397831 2.418711 2.817649 2.432660 1.395941 7 H 4.119468 2.821824 2.131927 3.210444 4.393165 8 H 1.089057 2.155703 3.423146 3.893701 3.404175 9 H 2.149211 1.089094 2.166733 3.414133 3.874483 10 C 3.774107 2.475953 1.488863 2.555501 3.824745 11 C 4.306586 3.819356 2.542586 1.502639 2.496142 12 H 3.400481 3.875486 3.419635 2.162100 1.090067 13 H 2.161864 3.406837 3.905748 3.416710 2.157141 14 H 4.821346 4.573509 3.425893 2.184095 2.667758 15 O 5.020133 4.232177 2.867054 2.417721 3.627838 16 S 5.264482 4.124895 2.831752 3.142160 4.538547 17 O 5.960487 4.857556 3.587545 3.780156 5.125088 18 H 4.838921 4.329706 3.067474 2.177123 3.071921 19 H 4.050141 2.698212 2.146406 3.345052 4.503909 6 7 8 9 10 6 C 0.000000 7 H 4.761766 0.000000 8 H 2.160836 4.874413 0.000000 9 H 3.400976 2.794923 2.470263 0.000000 10 C 4.304537 1.113566 4.631382 2.661845 0.000000 11 C 3.791274 3.684117 5.395616 4.704558 3.026040 12 H 2.152159 5.291296 4.301567 4.964515 4.712625 13 H 1.088113 5.824373 2.494163 4.300475 5.392496 14 H 4.042682 4.772930 5.888302 5.530542 4.042616 15 O 4.779942 3.543569 6.078538 4.905981 2.721067 16 S 5.435294 2.416731 6.233291 4.464053 1.830658 17 O 6.073872 2.615661 6.926760 5.184843 2.624637 18 H 4.331262 3.721500 5.908012 5.164835 3.368050 19 H 4.791086 1.774578 4.757439 2.543792 1.109315 11 12 13 14 15 11 C 0.000000 12 H 2.686043 0.000000 13 H 4.652947 2.476052 0.000000 14 H 1.108464 2.442637 4.726428 0.000000 15 O 1.430113 3.945141 5.720579 1.990527 0.000000 16 S 2.659385 5.125663 6.487675 3.547174 1.680807 17 O 3.117647 5.621243 7.098557 4.049364 2.559305 18 H 1.110822 3.171545 5.155713 1.806861 2.079521 19 H 3.900172 5.442780 5.856954 4.815887 3.364048 16 17 18 19 16 S 0.000000 17 O 1.462736 0.000000 18 H 2.887485 2.782902 0.000000 19 H 2.388567 3.401316 4.389276 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 -3.031792 -0.869770 0.003645 2 6 0 -1.768058 -1.457781 0.069683 3 6 0 -0.600481 -0.671565 0.021997 4 6 0 -0.727633 0.727074 -0.080244 5 6 0 -2.001622 1.309617 -0.143857 6 6 0 -3.151201 0.518594 -0.106439 7 1 0 0.842499 -1.957147 -0.878113 8 1 0 -3.923171 -1.494655 0.035334 9 1 0 -1.688459 -2.540683 0.154035 10 6 0 0.706757 -1.382821 0.066214 11 6 0 0.473904 1.628661 -0.117296 12 1 0 -2.099062 2.392319 -0.224523 13 1 0 -4.133817 0.982907 -0.160007 14 1 0 0.271223 2.628478 0.316268 15 8 0 1.515833 1.130030 0.725897 16 16 0 2.197772 -0.349918 0.313793 17 8 0 2.807387 -0.235736 -1.010944 18 1 0 0.867069 1.754432 -1.148572 19 1 0 0.714357 -2.133368 0.883038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3406406 0.6970631 0.5759339 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 341.5360316649 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000075 -0.002190 0.001215 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.779907086497E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9977 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 0.000912747 -0.000884210 -0.000007601 2 6 -0.000718727 -0.000151313 0.000137175 3 6 -0.001091636 0.001239713 0.000289089 4 6 0.001407203 -0.002136655 0.000064501 5 6 -0.001546901 0.000009824 -0.000189392 6 6 0.000577544 0.001175305 -0.000073117 7 1 -0.000157314 0.000078431 0.000197466 8 1 -0.000055559 0.000116708 0.000077471 9 1 0.000259152 0.000154883 -0.000073539 10 6 0.000644149 0.000546143 -0.000083246 11 6 0.000665370 -0.000185774 -0.000428789 12 1 0.000150453 -0.000032612 0.000076314 13 1 -0.000094204 -0.000128553 -0.000024956 14 1 -0.000107717 0.000678057 0.000166194 15 8 -0.000280939 -0.000577721 -0.000174045 16 16 -0.000784361 0.000282588 0.003678686 17 8 0.001203740 0.000194336 -0.003258780 18 1 -0.000368275 -0.000186000 0.000227735 19 1 -0.000614725 -0.000193151 -0.000601167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678686 RMS 0.000894280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003456602 RMS 0.000460592 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= 4.01D-05 DEPred=-6.09D-05 R=-6.58D-01 Trust test=-6.58D-01 RLast= 3.96D-01 DXMaxT set to 6.34D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 0 0 1 1 1 1 0 1 0 Eigenvalues --- -1.50286 0.00000 0.00791 0.01270 0.01667 Eigenvalues --- 0.01772 0.02035 0.02066 0.02076 0.02132 Eigenvalues --- 0.02147 0.02170 0.03511 0.04612 0.05488 Eigenvalues --- 0.06511 0.07173 0.10337 0.10935 0.11459 Eigenvalues --- 0.12096 0.13694 0.14496 0.15995 0.16001 Eigenvalues --- 0.16008 0.16878 0.19947 0.21999 0.22277 Eigenvalues --- 0.23115 0.23673 0.24038 0.25058 0.28067 Eigenvalues --- 0.31049 0.32369 0.33341 0.34759 0.34861 Eigenvalues --- 0.34930 0.34997 0.35275 0.37734 0.41146 Eigenvalues --- 0.43722 0.45811 0.46739 0.50450 0.58868 Eigenvalues --- 0.77360 Eigenvalue 2 is 4.53D-06 Eigenvector: D41 D21 D42 D37 D39 1 0.27029 -0.26244 0.26182 0.26124 0.25853 D20 D22 D38 D40 D18 1 -0.25662 -0.25626 0.25277 0.25006 -0.24019 Use linear search instead of GDIIS. RFO step: Lambda=-1.50286706D+00 EMin=-1.50286382D+00 I= 1 Eig= -1.50D+00 Dot1= 1.32D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.32D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.38D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07967108 RMS(Int)= 0.00794489 Iteration 2 RMS(Cart)= 0.00844653 RMS(Int)= 0.00057314 Iteration 3 RMS(Cart)= 0.00005397 RMS(Int)= 0.00057172 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00057172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63692 -0.00073 0.00000 0.03048 0.03082 2.66775 R2 2.64152 0.00066 0.00000 0.11310 0.11325 2.75476 R3 2.05802 -0.00003 0.00000 0.00830 0.00830 2.06632 R4 2.66153 -0.00014 0.00000 0.22690 0.22710 2.88862 R5 2.05809 -0.00011 0.00000 0.01027 0.01027 2.06836 R6 2.66097 -0.00164 0.00000 0.03192 0.03217 2.69314 R7 2.81354 -0.00003 0.00000 0.14559 0.14613 2.95967 R8 2.64997 0.00088 0.00000 0.12317 0.12282 2.77279 R9 2.83958 0.00017 0.00000 -0.15884 -0.15893 2.68065 R10 2.63795 -0.00072 0.00000 -0.01552 -0.01571 2.62223 R11 2.05993 -0.00006 0.00000 -0.00608 -0.00608 2.05385 R12 2.05624 0.00004 0.00000 0.00792 0.00792 2.06416 R13 2.10433 -0.00023 0.00000 -0.05001 -0.05001 2.05432 R14 3.45944 0.00026 0.00000 0.05665 0.05675 3.51619 R15 2.09630 -0.00034 0.00000 -0.25023 -0.25023 1.84607 R16 2.09469 0.00069 0.00000 -0.03015 -0.03015 2.06454 R17 2.70252 -0.00009 0.00000 -0.02400 -0.02451 2.67801 R18 2.09915 -0.00037 0.00000 -0.06222 -0.06222 2.03693 R19 3.17627 -0.00038 0.00000 -0.15395 -0.15443 3.02183 R20 2.76417 0.00346 0.00000 0.24727 0.24727 3.01145 A1 2.09397 -0.00002 0.00000 0.00876 0.00919 2.10316 A2 2.09219 0.00014 0.00000 0.02337 0.02315 2.11534 A3 2.09702 -0.00011 0.00000 -0.03211 -0.03234 2.06468 A4 2.11057 -0.00016 0.00000 -0.03483 -0.03434 2.07623 A5 2.08157 0.00037 0.00000 0.03908 0.03882 2.12039 A6 2.09103 -0.00021 0.00000 -0.00421 -0.00447 2.08656 A7 2.07381 0.00049 0.00000 -0.00910 -0.00907 2.06474 A8 2.04900 -0.00026 0.00000 0.05315 0.05325 2.10226 A9 2.16029 -0.00024 0.00000 -0.04382 -0.04411 2.11618 A10 2.09203 -0.00005 0.00000 0.01157 0.01143 2.10346 A11 2.12415 0.00020 0.00000 0.04799 0.04737 2.17152 A12 2.06699 -0.00015 0.00000 -0.05958 -0.05882 2.00817 A13 2.10778 -0.00020 0.00000 -0.00616 -0.00681 2.10097 A14 2.09114 -0.00005 0.00000 -0.02576 -0.02543 2.06571 A15 2.08426 0.00025 0.00000 0.03192 0.03224 2.11651 A16 2.08815 -0.00006 0.00000 0.02975 0.02960 2.11775 A17 2.10000 -0.00013 0.00000 -0.03867 -0.03860 2.06140 A18 2.09503 0.00019 0.00000 0.00893 0.00900 2.10403 A19 1.90522 -0.00016 0.00000 0.02936 0.02937 1.93459 A20 2.03710 0.00045 0.00000 -0.05380 -0.05367 1.98343 A21 1.92954 -0.00063 0.00000 -0.04100 -0.03963 1.88992 A22 1.88221 -0.00003 0.00000 0.02130 0.02163 1.90384 A23 1.84901 -0.00010 0.00000 -0.01762 -0.01834 1.83068 A24 1.85103 0.00044 0.00000 0.06542 0.06408 1.91511 A25 1.96637 0.00012 0.00000 0.01099 0.01178 1.97815 A26 1.93781 0.00006 0.00000 0.02787 0.02637 1.96419 A27 1.95395 -0.00031 0.00000 -0.04709 -0.04718 1.90677 A28 1.78963 0.00000 0.00000 -0.00829 -0.00854 1.78109 A29 1.90257 0.00000 0.00000 0.02092 0.02089 1.92346 A30 1.90603 0.00017 0.00000 -0.00050 0.00063 1.90665 A31 2.04658 0.00014 0.00000 0.06678 0.06680 2.11338 A32 1.77165 -0.00048 0.00000 0.03168 0.02975 1.80140 A33 1.83486 -0.00056 0.00000 -0.11933 -0.11899 1.71586 A34 1.89907 0.00024 0.00000 0.01477 0.01624 1.91531 D1 -0.00422 0.00002 0.00000 0.00119 0.00118 -0.00304 D2 -3.14023 0.00004 0.00000 -0.00844 -0.00864 3.13431 D3 3.13449 0.00004 0.00000 0.00833 0.00846 -3.14024 D4 -0.00153 0.00006 0.00000 -0.00129 -0.00136 -0.00289 D5 -0.00478 0.00000 0.00000 -0.00211 -0.00214 -0.00692 D6 3.13982 -0.00001 0.00000 -0.00127 -0.00137 3.13846 D7 3.13971 -0.00002 0.00000 -0.00937 -0.00930 3.13041 D8 0.00112 -0.00003 0.00000 -0.00853 -0.00853 -0.00741 D9 0.01124 -0.00003 0.00000 -0.00117 -0.00122 0.01003 D10 -3.11708 0.00003 0.00000 -0.01995 -0.02010 -3.13717 D11 -3.13596 -0.00004 0.00000 0.00864 0.00855 -3.12741 D12 0.01891 0.00001 0.00000 -0.01014 -0.01033 0.00858 D13 -0.00934 0.00002 0.00000 0.00186 0.00187 -0.00746 D14 3.12699 0.00012 0.00000 -0.00150 -0.00123 3.12576 D15 3.11808 -0.00004 0.00000 0.02272 0.02170 3.13978 D16 -0.02878 0.00006 0.00000 0.01937 0.01860 -0.01018 D17 1.19321 -0.00011 0.00000 0.00583 0.00603 1.19924 D18 -2.95107 0.00006 0.00000 0.01892 0.01854 -2.93253 D19 -0.83409 0.00047 0.00000 0.03332 0.03417 -0.79992 D20 -1.93439 -0.00006 0.00000 -0.01430 -0.01373 -1.94813 D21 0.20451 0.00011 0.00000 -0.00121 -0.00122 0.20329 D22 2.32149 0.00052 0.00000 0.01319 0.01440 2.33590 D23 0.00052 -0.00001 0.00000 -0.00278 -0.00276 -0.00223 D24 -3.13997 -0.00001 0.00000 -0.00092 -0.00086 -3.14083 D25 -3.13597 -0.00010 0.00000 0.00015 -0.00023 -3.13620 D26 0.00671 -0.00010 0.00000 0.00201 0.00167 0.00839 D27 -2.62214 -0.00012 0.00000 0.01467 0.01416 -2.60798 D28 -0.62605 -0.00001 0.00000 0.02871 0.02809 -0.59797 D29 1.50921 0.00002 0.00000 0.01470 0.01386 1.52308 D30 0.51426 -0.00003 0.00000 0.01157 0.01139 0.52565 D31 2.51035 0.00008 0.00000 0.02560 0.02532 2.53566 D32 -1.63757 0.00012 0.00000 0.01160 0.01109 -1.62648 D33 0.00663 -0.00001 0.00000 0.00311 0.00306 0.00969 D34 -3.13797 0.00000 0.00000 0.00219 0.00219 -3.13578 D35 -3.13606 0.00000 0.00000 0.00123 0.00107 -3.13499 D36 0.00253 0.00001 0.00000 0.00030 0.00020 0.00273 D37 0.19153 -0.00022 0.00000 -0.04524 -0.04467 0.14686 D38 -1.78630 -0.00011 0.00000 -0.03307 -0.03275 -1.81905 D39 2.34234 -0.00012 0.00000 -0.02738 -0.02735 2.31500 D40 0.36451 -0.00002 0.00000 -0.01522 -0.01542 0.34909 D41 -1.96629 -0.00005 0.00000 -0.00698 -0.00545 -1.97174 D42 2.33906 0.00006 0.00000 0.00518 0.00647 2.34554 D43 1.11907 -0.00002 0.00000 -0.04760 -0.04897 1.07011 D44 -3.05997 0.00014 0.00000 -0.02594 -0.02701 -3.08698 D45 -1.04376 0.00021 0.00000 -0.00645 -0.00724 -1.05100 D46 -0.86080 0.00031 0.00000 0.06686 0.06729 -0.79351 D47 1.06835 -0.00045 0.00000 -0.04673 -0.04663 1.02172 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.337420 0.001800 NO RMS Displacement 0.084139 0.001200 NO Predicted change in Energy=-2.716867D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.070733 -1.049720 -0.080662 2 6 0 -1.774615 -1.605134 -0.013404 3 6 0 -0.566649 -0.668470 -0.022216 4 6 0 -0.801019 0.735833 -0.085877 5 6 0 -2.169704 1.260671 -0.150709 6 6 0 -3.253909 0.394649 -0.153492 7 1 0 1.135854 -1.775767 -0.871794 8 1 0 -3.960371 -1.685444 -0.075561 9 1 0 -1.618605 -2.686715 0.048545 10 6 0 0.887092 -1.247313 0.045073 11 6 0 0.220417 1.720165 -0.082707 12 1 0 -2.307843 2.337626 -0.198932 13 1 0 -4.273811 0.782014 -0.207140 14 1 0 -0.086738 2.661173 0.379605 15 8 0 1.331310 1.347681 0.714458 16 16 0 2.188398 0.040517 0.377124 17 8 0 2.783137 0.152499 -1.097077 18 1 0 0.550841 1.892671 -1.094103 19 1 0 0.913108 -1.930066 0.743285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411711 0.000000 3 C 2.533614 1.528594 0.000000 4 C 2.887875 2.536389 1.425148 0.000000 5 C 2.480860 2.896168 2.511549 1.467296 0.000000 6 C 1.457759 2.491399 2.892891 2.477428 1.387625 7 H 4.341475 3.039207 2.201455 3.267610 4.546057 8 H 1.093448 2.188114 3.543223 3.980477 3.448439 9 H 2.192059 1.094530 2.277045 3.521414 3.990648 10 C 3.964748 2.686287 1.566190 2.607630 3.958828 11 C 4.301620 3.878475 2.515692 1.418539 2.434839 12 H 3.474205 3.982978 3.478447 2.202054 1.086848 13 H 2.195141 3.461501 3.985116 3.475216 2.158602 14 H 4.784014 4.604863 3.387963 2.105661 2.565421 15 O 5.075207 4.346915 2.865275 2.358330 3.607379 16 S 5.390421 4.308845 2.872702 3.103941 4.556362 17 O 6.061866 5.003672 3.612532 3.769480 5.162780 18 H 4.774990 4.337084 2.992853 2.045072 2.948014 19 H 4.162317 2.811052 2.089809 3.276089 4.525899 6 7 8 9 10 6 C 0.000000 7 H 4.949412 0.000000 8 H 2.198170 5.158843 0.000000 9 H 3.494259 3.043665 2.549866 0.000000 10 C 4.459076 1.087102 4.868717 2.889707 0.000000 11 C 3.719267 3.698948 5.392329 4.777010 3.044126 12 H 2.161542 5.406643 4.350995 5.077431 4.808215 13 H 1.092305 6.020671 2.490764 4.375794 5.551279 14 H 3.930941 4.769399 5.839973 5.572803 4.041846 15 O 4.762965 3.508607 6.150274 5.042003 2.716505 16 S 5.479568 2.442648 6.402439 4.694575 1.860688 17 O 6.115139 2.546076 7.063741 5.361803 2.618963 18 H 4.195825 3.721438 5.847339 5.194509 3.357125 19 H 4.855156 1.637652 4.947843 2.732171 0.976898 11 12 13 14 15 11 C 0.000000 12 H 2.605162 0.000000 13 H 4.592788 2.506996 0.000000 14 H 1.092508 2.317908 4.626780 0.000000 15 O 1.417144 3.880426 5.708477 1.961695 0.000000 16 S 2.627853 5.081804 6.530799 3.470459 1.599085 17 O 3.170813 5.612444 7.140644 4.087813 2.611115 18 H 1.077897 3.028431 5.029666 1.780145 2.043781 19 H 3.806083 5.429134 5.929825 4.712901 3.304444 16 17 18 19 16 S 0.000000 17 O 1.593589 0.000000 18 H 2.876904 2.830433 0.000000 19 H 2.375633 3.349779 4.256824 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 -3.113615 -0.860424 -0.001828 2 6 0 -1.876658 -1.537134 0.068387 3 6 0 -0.583853 -0.722822 0.022023 4 6 0 -0.681874 0.695406 -0.078317 5 6 0 -1.993984 1.348810 -0.144563 6 6 0 -3.156919 0.592449 -0.112934 7 1 0 0.992887 -2.012545 -0.812790 8 1 0 -4.060513 -1.406351 0.029429 9 1 0 -1.825389 -2.626716 0.158814 10 6 0 0.807706 -1.438154 0.091408 11 6 0 0.430056 1.575583 -0.112238 12 1 0 -2.027748 2.432419 -0.221313 13 1 0 -4.135089 1.075494 -0.167531 14 1 0 0.221159 2.553977 0.326717 15 8 0 1.509315 1.118339 0.684270 16 16 0 2.231584 -0.274439 0.375125 17 8 0 2.816302 -0.260131 -1.107246 18 1 0 0.763242 1.688131 -1.131150 19 1 0 0.776011 -2.101335 0.808008 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2691514 0.6770817 0.5622955 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 338.9570940546 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004315 -0.000179 0.000069 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.265862764083E-01 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 0.9992 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 0.038087124 0.016082039 0.000664551 2 6 0.020891226 0.057997487 -0.001595294 3 6 -0.029261613 -0.008605176 -0.003657155 4 6 -0.074926896 -0.078118940 0.004607810 5 6 0.011110727 -0.034163113 0.001223767 6 6 0.017101165 -0.020441276 0.001417138 7 1 0.000897526 0.000247861 -0.014224135 8 1 0.005313607 0.002346843 -0.000158319 9 1 0.001279401 0.010307608 -0.000900674 10 6 -0.048476035 0.063610259 -0.029196338 11 6 0.028647288 0.031094121 -0.001555118 12 1 -0.000406800 -0.001377942 0.000056739 13 1 0.003079262 -0.001764853 0.000196816 14 1 -0.001197967 0.013452514 0.004502596 15 8 0.004952410 0.015492510 0.018630890 16 16 0.035921884 -0.024213479 -0.089175877 17 8 -0.027873903 -0.003057960 0.077168799 18 1 0.011061899 0.009285407 -0.020059901 19 1 0.003799696 -0.048173911 0.052053706 ------------------------------------------------------------------- Cartesian Forces: Max 0.089175877 RMS 0.030388591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082005164 RMS 0.019205175 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 28 29 30 27 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98088. Iteration 1 RMS(Cart)= 0.08575928 RMS(Int)= 0.00918502 Iteration 2 RMS(Cart)= 0.00989465 RMS(Int)= 0.00006012 Iteration 3 RMS(Cart)= 0.00008185 RMS(Int)= 0.00001271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66775 -0.05044 -0.02925 0.00000 -0.02926 2.63849 R2 2.75476 -0.04117 -0.11239 0.00000 -0.11239 2.64237 R3 2.06632 -0.00569 -0.00815 0.00000 -0.00815 2.05817 R4 2.88862 -0.08099 -0.22500 0.00000 -0.22501 2.66362 R5 2.06836 -0.01005 -0.01010 0.00000 -0.01010 2.05826 R6 2.69314 -0.04478 -0.03034 0.00000 -0.03034 2.66280 R7 2.95967 -0.04227 -0.14520 0.00000 -0.14521 2.81446 R8 2.77279 -0.03323 -0.12264 0.00000 -0.12264 2.65015 R9 2.68065 0.07091 0.15673 0.00000 0.15674 2.83739 R10 2.62223 -0.02637 0.01667 0.00000 0.01668 2.63891 R11 2.05385 -0.00132 0.00604 0.00000 0.00604 2.05988 R12 2.06416 -0.00351 -0.00785 0.00000 -0.00785 2.05631 R13 2.05432 0.01208 0.04977 0.00000 0.04977 2.10410 R14 3.51619 -0.00569 -0.05426 0.00000 -0.05426 3.46193 R15 1.84607 0.07097 0.24760 0.00000 0.24760 2.09367 R16 2.06454 0.01383 0.02933 0.00000 0.02933 2.09387 R17 2.67801 0.01725 0.02497 0.00000 0.02499 2.70300 R18 2.03693 0.02370 0.06097 0.00000 0.06097 2.09790 R19 3.02183 0.02079 0.15362 0.00000 0.15363 3.17546 R20 3.01145 -0.08201 -0.24430 0.00000 -0.24430 2.76714 A1 2.10316 0.00017 -0.00878 0.00000 -0.00879 2.09436 A2 2.11534 -0.00130 -0.02376 0.00000 -0.02375 2.09159 A3 2.06468 0.00112 0.03255 0.00000 0.03255 2.09723 A4 2.07623 0.00860 0.03353 0.00000 0.03352 2.10975 A5 2.12039 -0.00148 -0.03904 0.00000 -0.03904 2.08135 A6 2.08656 -0.00713 0.00551 0.00000 0.00551 2.09207 A7 2.06474 0.00759 0.00881 0.00000 0.00881 2.07355 A8 2.10226 -0.02330 -0.04939 0.00000 -0.04940 2.05286 A9 2.11618 0.01572 0.04046 0.00000 0.04046 2.15664 A10 2.10346 -0.00624 -0.01066 0.00000 -0.01066 2.09281 A11 2.17152 -0.00558 -0.05238 0.00000 -0.05236 2.11916 A12 2.00817 0.01183 0.06303 0.00000 0.06301 2.07119 A13 2.10097 -0.00256 0.00623 0.00000 0.00625 2.10721 A14 2.06571 0.00187 0.02605 0.00000 0.02604 2.09175 A15 2.11651 0.00068 -0.03228 0.00000 -0.03228 2.08422 A16 2.11775 -0.00757 -0.02912 0.00000 -0.02912 2.08863 A17 2.06140 0.00321 0.03881 0.00000 0.03881 2.10021 A18 2.10403 0.00436 -0.00969 0.00000 -0.00969 2.09434 A19 1.93459 -0.00833 -0.02902 0.00000 -0.02901 1.90558 A20 1.98343 0.01302 0.05202 0.00000 0.05201 2.03544 A21 1.88992 -0.00007 0.04213 0.00000 0.04210 1.93202 A22 1.90384 -0.00400 -0.02003 0.00000 -0.02004 1.88380 A23 1.83068 0.00432 0.01697 0.00000 0.01699 1.84766 A24 1.91511 -0.00564 -0.06558 0.00000 -0.06555 1.84956 A25 1.97815 0.00679 -0.01017 0.00000 -0.01019 1.96796 A26 1.96419 -0.01311 -0.03272 0.00000 -0.03270 1.93149 A27 1.90677 0.00714 0.04916 0.00000 0.04916 1.95593 A28 1.78109 0.00159 0.01025 0.00000 0.01026 1.79134 A29 1.92346 -0.00464 -0.02159 0.00000 -0.02158 1.90187 A30 1.90665 0.00151 0.00113 0.00000 0.00111 1.90776 A31 2.11338 -0.01116 -0.06775 0.00000 -0.06774 2.04564 A32 1.80140 -0.00370 -0.02734 0.00000 -0.02731 1.77409 A33 1.71586 0.00849 0.11545 0.00000 0.11544 1.83130 A34 1.91531 -0.00039 -0.01707 0.00000 -0.01709 1.89822 D1 -0.00304 0.00027 -0.00169 0.00000 -0.00169 -0.00473 D2 3.13431 0.00069 0.00845 0.00000 0.00845 -3.14042 D3 -3.14024 -0.00015 -0.00925 0.00000 -0.00925 3.13370 D4 -0.00289 0.00027 0.00089 0.00000 0.00089 -0.00199 D5 -0.00692 -0.00007 0.00239 0.00000 0.00239 -0.00452 D6 3.13846 -0.00025 0.00197 0.00000 0.00197 3.14043 D7 3.13041 0.00034 0.00984 0.00000 0.00984 3.14024 D8 -0.00741 0.00015 0.00942 0.00000 0.00942 0.00201 D9 0.01003 -0.00013 0.00118 0.00000 0.00119 0.01121 D10 -3.13717 0.00123 0.02387 0.00000 0.02388 -3.11330 D11 -3.12741 -0.00055 -0.00891 0.00000 -0.00891 -3.13632 D12 0.00858 0.00081 0.01377 0.00000 0.01378 0.02236 D13 -0.00746 -0.00009 -0.00106 0.00000 -0.00106 -0.00853 D14 3.12576 0.00086 -0.00190 0.00000 -0.00192 3.12384 D15 3.13978 -0.00133 -0.02489 0.00000 -0.02488 3.11490 D16 -0.01018 -0.00038 -0.02573 0.00000 -0.02573 -0.03591 D17 1.19924 0.00144 0.04100 0.00000 0.04099 1.24023 D18 -2.93253 -0.00062 0.02969 0.00000 0.02968 -2.90285 D19 -0.79992 0.00078 0.01288 0.00000 0.01286 -0.78707 D20 -1.94813 0.00281 0.06474 0.00000 0.06473 -1.88340 D21 0.20329 0.00075 0.05343 0.00000 0.05341 0.25671 D22 2.33590 0.00215 0.03662 0.00000 0.03659 2.37249 D23 -0.00223 0.00026 0.00168 0.00000 0.00168 -0.00055 D24 -3.14083 0.00024 -0.00024 0.00000 -0.00024 -3.14107 D25 -3.13620 -0.00053 0.00302 0.00000 0.00303 -3.13318 D26 0.00839 -0.00056 0.00110 0.00000 0.00111 0.00950 D27 -2.60798 0.00071 -0.04290 0.00000 -0.04289 -2.65087 D28 -0.59797 -0.00159 -0.05772 0.00000 -0.05772 -0.65569 D29 1.52308 -0.00336 -0.04442 0.00000 -0.04440 1.47867 D30 0.52565 0.00154 -0.04404 0.00000 -0.04404 0.48161 D31 2.53566 -0.00076 -0.05886 0.00000 -0.05887 2.47679 D32 -1.62648 -0.00254 -0.04556 0.00000 -0.04555 -1.67203 D33 0.00969 -0.00027 -0.00252 0.00000 -0.00252 0.00717 D34 -3.13578 -0.00008 -0.00200 0.00000 -0.00200 -3.13777 D35 -3.13499 -0.00024 -0.00051 0.00000 -0.00051 -3.13550 D36 0.00273 -0.00005 0.00001 0.00000 0.00001 0.00274 D37 0.14686 0.00455 -0.00915 0.00000 -0.00917 0.13769 D38 -1.81905 0.00324 -0.01989 0.00000 -0.01989 -1.83894 D39 2.31500 -0.00006 -0.02591 0.00000 -0.02591 2.28908 D40 0.34909 -0.00138 -0.03664 0.00000 -0.03664 0.31246 D41 -1.97174 -0.00017 -0.04930 0.00000 -0.04933 -2.02108 D42 2.34554 -0.00149 -0.06003 0.00000 -0.06005 2.28548 D43 1.07011 -0.00441 0.06634 0.00000 0.06638 1.13649 D44 -3.08698 -0.00197 0.04419 0.00000 0.04422 -3.04277 D45 -1.05100 -0.00583 0.02519 0.00000 0.02521 -1.02579 D46 -0.79351 -0.00418 -0.04417 0.00000 -0.04416 -0.83767 D47 1.02172 0.00356 0.06658 0.00000 0.06659 1.08830 Item Value Threshold Converged? Maximum Force 0.082005 0.000450 NO RMS Force 0.019205 0.000300 NO Maximum Displacement 0.317143 0.001800 NO RMS Displacement 0.089971 0.001200 NO Predicted change in Energy=-1.979842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010436 -1.040385 -0.058013 2 6 0 -1.699160 -1.516645 -0.001612 3 6 0 -0.605086 -0.628375 -0.028730 4 6 0 -0.856343 0.756290 -0.100290 5 6 0 -2.176839 1.225536 -0.153409 6 6 0 -3.252032 0.334605 -0.136934 7 1 0 0.968029 -1.710105 -0.978883 8 1 0 -3.843048 -1.742352 -0.043352 9 1 0 -1.524914 -2.590117 0.058548 10 6 0 0.762844 -1.216771 -0.002015 11 6 0 0.264207 1.755650 -0.109680 12 1 0 -2.370062 2.296864 -0.209247 13 1 0 -4.271755 0.711683 -0.182248 14 1 0 -0.030681 2.734257 0.318224 15 8 0 1.319745 1.338738 0.760939 16 16 0 2.144504 -0.066538 0.350270 17 8 0 2.805509 0.135533 -0.940637 18 1 0 0.671590 1.915905 -1.129884 19 1 0 0.830084 -2.016902 0.761369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396227 0.000000 3 C 2.440557 1.409524 0.000000 4 C 2.805342 2.426172 1.409094 0.000000 5 C 2.416275 2.787612 2.433709 1.402399 0.000000 6 C 1.398282 2.420093 2.818752 2.432794 1.396450 7 H 4.138201 2.847171 2.132515 3.191137 4.380592 8 H 1.089135 2.156140 3.424260 3.894465 3.405397 9 H 2.149891 1.089184 2.168441 3.416234 3.876744 10 C 3.777815 2.480199 1.489347 2.554289 3.824855 11 C 4.306247 3.817644 2.538858 1.501480 2.498327 12 H 3.401496 3.877638 3.421221 2.162542 1.090044 13 H 2.162429 3.408272 3.906889 3.416686 2.157209 14 H 4.823735 4.577804 3.428937 2.183856 2.665459 15 O 5.008131 4.224747 2.863229 2.411705 3.615929 16 S 5.261984 4.123152 2.831880 3.144063 4.538408 17 O 5.998918 4.889121 3.612103 3.807976 5.160584 18 H 4.842093 4.321557 3.052179 2.177005 3.089281 19 H 4.046550 2.688768 2.147551 3.358137 4.515729 6 7 8 9 10 6 C 0.000000 7 H 4.764308 0.000000 8 H 2.161436 4.901298 0.000000 9 H 3.402227 2.839974 2.470391 0.000000 10 C 4.306298 1.113440 4.635966 2.669004 0.000000 11 C 3.792631 3.641749 5.395365 4.702653 3.015878 12 H 2.152571 5.271716 4.302612 4.966746 4.712078 13 H 1.088152 5.827093 2.495069 4.301744 5.394312 14 H 4.042599 4.736271 5.891087 5.536165 4.042630 15 O 4.766089 3.527907 6.065841 4.901157 2.724494 16 S 5.433313 2.419101 6.230093 4.462979 1.831973 17 O 6.113867 2.604645 6.966698 5.213454 2.623398 18 H 4.345258 3.641239 5.911459 5.151818 3.330776 19 H 4.795853 1.772464 4.749854 2.523599 1.107920 11 12 13 14 15 11 C 0.000000 12 H 2.691134 0.000000 13 H 4.655114 2.475876 0.000000 14 H 1.108031 2.437672 4.725250 0.000000 15 O 1.430368 3.933693 5.705056 1.991763 0.000000 16 S 2.658466 5.126406 6.485181 3.546394 1.680380 17 O 3.126257 5.656220 7.141062 4.047477 2.559406 18 H 1.110161 3.200680 5.175406 1.805520 2.080489 19 H 3.912940 5.458169 5.862111 4.848795 3.391178 16 17 18 19 16 S 0.000000 17 O 1.464309 0.000000 18 H 2.879307 2.785524 0.000000 19 H 2.387598 3.381140 4.366798 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 -3.034526 -0.871724 0.017515 2 6 0 -1.769465 -1.460478 0.066898 3 6 0 -0.602109 -0.673003 0.004279 4 6 0 -0.731776 0.726541 -0.095765 5 6 0 -2.006585 1.309196 -0.141578 6 6 0 -3.155537 0.517173 -0.089796 7 1 0 0.854724 -1.909746 -0.942149 8 1 0 -3.925284 -1.497007 0.059796 9 1 0 -1.689327 -2.543571 0.149420 10 6 0 0.709057 -1.379073 0.025796 11 6 0 0.471993 1.622697 -0.143590 12 1 0 -2.105746 2.391922 -0.219470 13 1 0 -4.138753 0.981673 -0.129805 14 1 0 0.271018 2.632593 0.265621 15 8 0 1.500337 1.133344 0.721856 16 16 0 2.191833 -0.347829 0.332452 17 8 0 2.847693 -0.233031 -0.971723 18 1 0 0.875818 1.724125 -1.172713 19 1 0 0.717683 -2.165199 0.806449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3540849 0.6949499 0.5740806 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 341.4419180271 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 -0.000020 0.000017 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004730 0.001324 -0.000702 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.780625356555E-01 A.U. after 11 cycles NFock= 10 Conv=0.75D-08 -V/T= 0.9977 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 0.001631626 -0.000610805 -0.000018477 2 6 -0.000309342 0.000909726 0.000112964 3 6 -0.001861616 0.000911663 0.000201090 4 6 0.000636785 -0.003220368 0.000059876 5 6 -0.001509890 -0.000543032 -0.000152719 6 6 0.001019876 0.000926379 -0.000055209 7 1 -0.000191558 0.000126015 0.000071792 8 1 -0.000006797 0.000197848 0.000097054 9 1 0.000331102 0.000350776 -0.000083039 10 6 0.000014202 0.001136899 -0.000299714 11 6 0.000761070 0.000151914 -0.000382132 12 1 0.000202663 -0.000064455 0.000079579 13 1 -0.000066665 -0.000197522 -0.000030843 14 1 -0.000105943 0.000838203 0.000247321 15 8 0.000034858 -0.000552467 -0.000165627 16 16 -0.000386969 0.000409716 0.002612520 17 8 0.000703738 -0.000048137 -0.002039374 18 1 -0.000259292 -0.000075786 -0.000005821 19 1 -0.000637848 -0.000646568 -0.000249241 ------------------------------------------------------------------- Cartesian Forces: Max 0.003220368 RMS 0.000838013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404228 RMS 0.000498320 Search for a local minimum. Step number 31 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 25 26 28 29 27 31 ITU= 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00625 0.01226 0.01661 0.01716 Eigenvalues --- 0.02034 0.02061 0.02076 0.02129 0.02138 Eigenvalues --- 0.02168 0.03421 0.04606 0.05578 0.06529 Eigenvalues --- 0.07020 0.10072 0.10785 0.11486 0.12510 Eigenvalues --- 0.13423 0.14865 0.15959 0.15996 0.16003 Eigenvalues --- 0.16507 0.19195 0.21914 0.22018 0.22602 Eigenvalues --- 0.22803 0.24029 0.24736 0.25553 0.31837 Eigenvalues --- 0.32149 0.32657 0.34140 0.34470 0.34880 Eigenvalues --- 0.34995 0.35020 0.35261 0.38689 0.41445 Eigenvalues --- 0.43661 0.45632 0.46661 0.52276 0.67027 Eigenvalues --- 0.80181 RFO step: Lambda=-3.43187347D-04 EMin= 2.39042595D-06 Quartic linear search produced a step of -0.01213. Iteration 1 RMS(Cart)= 0.11260903 RMS(Int)= 0.01393625 Iteration 2 RMS(Cart)= 0.01686237 RMS(Int)= 0.00186774 Iteration 3 RMS(Cart)= 0.00023698 RMS(Int)= 0.00185774 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00185774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63849 -0.00161 -0.00001 0.00434 0.00471 2.64319 R2 2.64237 -0.00002 -0.00003 -0.00149 -0.00064 2.64173 R3 2.05817 -0.00012 0.00000 -0.00002 -0.00003 2.05814 R4 2.66362 -0.00173 -0.00005 -0.00319 -0.00374 2.65988 R5 2.05826 -0.00030 0.00000 0.00008 0.00007 2.05833 R6 2.66280 -0.00240 -0.00001 0.00417 0.00265 2.66545 R7 2.81446 -0.00072 -0.00003 -0.00355 -0.00492 2.80954 R8 2.65015 0.00032 -0.00003 -0.00457 -0.00497 2.64518 R9 2.83739 0.00084 0.00004 -0.00133 -0.00057 2.83681 R10 2.63891 -0.00128 0.00000 0.00421 0.00471 2.64362 R11 2.05988 -0.00010 0.00000 0.00011 0.00011 2.05999 R12 2.05631 0.00000 0.00000 -0.00018 -0.00018 2.05613 R13 2.10410 -0.00015 0.00001 0.00080 0.00081 2.10491 R14 3.46193 0.00026 -0.00001 0.00947 0.00865 3.47058 R15 2.09367 0.00026 0.00006 0.00009 0.00015 2.09382 R16 2.09387 0.00086 0.00001 -0.00116 -0.00116 2.09272 R17 2.70300 0.00014 0.00001 0.00458 0.00579 2.70879 R18 2.09790 -0.00010 0.00001 -0.00327 -0.00325 2.09465 R19 3.17546 -0.00038 0.00004 -0.00025 0.00072 3.17618 R20 2.76714 0.00211 -0.00006 0.00236 0.00231 2.76945 A1 2.09436 0.00000 0.00000 0.00130 0.00144 2.09580 A2 2.09159 0.00016 -0.00001 -0.00386 -0.00393 2.08765 A3 2.09723 -0.00015 0.00001 0.00255 0.00249 2.09972 A4 2.10975 -0.00003 0.00001 -0.00253 -0.00378 2.10596 A5 2.08135 0.00041 -0.00001 -0.00180 -0.00118 2.08017 A6 2.09207 -0.00038 0.00000 0.00431 0.00495 2.09702 A7 2.07355 0.00067 0.00000 0.00070 0.00203 2.07558 A8 2.05286 -0.00065 -0.00001 0.01490 0.02001 2.07287 A9 2.15664 -0.00002 0.00001 -0.01592 -0.02254 2.13410 A10 2.09281 -0.00015 0.00000 0.00238 0.00287 2.09568 A11 2.11916 0.00021 -0.00001 -0.02364 -0.02837 2.09078 A12 2.07119 -0.00005 0.00002 0.02113 0.02526 2.09644 A13 2.10721 -0.00030 0.00000 -0.00261 -0.00360 2.10361 A14 2.09175 -0.00004 0.00001 0.00404 0.00454 2.09629 A15 2.08422 0.00035 -0.00001 -0.00143 -0.00094 2.08328 A16 2.08863 -0.00018 -0.00001 0.00075 0.00102 2.08966 A17 2.10021 -0.00012 0.00001 0.00270 0.00257 2.10277 A18 2.09434 0.00030 0.00000 -0.00345 -0.00360 2.09074 A19 1.90558 -0.00025 -0.00001 -0.00131 0.00100 1.90658 A20 2.03544 0.00057 0.00001 -0.00649 -0.01515 2.02029 A21 1.93202 -0.00070 0.00001 0.01149 0.01403 1.94605 A22 1.88380 -0.00004 0.00000 0.00643 0.00852 1.89232 A23 1.84766 -0.00006 0.00000 -0.00643 -0.00728 1.84038 A24 1.84956 0.00045 -0.00002 -0.00394 -0.00072 1.84884 A25 1.96796 0.00027 0.00000 0.00670 0.00799 1.97596 A26 1.93149 -0.00010 -0.00001 -0.02857 -0.03139 1.90010 A27 1.95593 -0.00030 0.00001 0.01061 0.01057 1.96650 A28 1.79134 0.00000 0.00000 0.00657 0.00798 1.79932 A29 1.90187 -0.00004 -0.00001 -0.00366 -0.00394 1.89794 A30 1.90776 0.00021 0.00000 0.00813 0.00863 1.91639 A31 2.04564 0.00006 -0.00002 -0.00451 -0.00822 2.03742 A32 1.77409 -0.00052 -0.00001 0.00828 0.00004 1.77413 A33 1.83130 -0.00067 0.00003 -0.01546 -0.01481 1.81649 A34 1.89822 0.00029 0.00000 -0.00238 -0.00059 1.89763 D1 -0.00473 0.00003 0.00000 -0.00136 -0.00143 -0.00616 D2 -3.14042 0.00003 0.00000 0.00136 0.00136 -3.13907 D3 3.13370 0.00006 0.00000 -0.00260 -0.00265 3.13105 D4 -0.00199 0.00006 0.00000 0.00012 0.00014 -0.00186 D5 -0.00452 -0.00001 0.00000 -0.00028 -0.00031 -0.00484 D6 3.14043 -0.00002 0.00000 0.00161 0.00168 -3.14108 D7 3.14024 -0.00003 0.00000 0.00098 0.00092 3.14117 D8 0.00201 -0.00004 0.00000 0.00287 0.00291 0.00493 D9 0.01121 -0.00004 0.00000 0.00100 0.00112 0.01234 D10 -3.11330 0.00000 0.00001 0.02140 0.02145 -3.09184 D11 -3.13632 -0.00004 0.00000 -0.00175 -0.00171 -3.13803 D12 0.02236 0.00000 0.00000 0.01865 0.01862 0.04097 D13 -0.00853 0.00003 0.00000 0.00094 0.00090 -0.00763 D14 3.12384 0.00014 0.00000 -0.01536 -0.01545 3.10840 D15 3.11490 -0.00002 -0.00001 -0.02042 -0.01973 3.09517 D16 -0.03591 0.00009 -0.00001 -0.03672 -0.03607 -0.07198 D17 1.24023 -0.00007 0.00001 0.20936 0.21023 1.45045 D18 -2.90285 0.00010 0.00001 0.21212 0.21134 -2.69151 D19 -0.78707 0.00056 0.00000 0.21134 0.21038 -0.57668 D20 -1.88340 -0.00003 0.00002 0.23061 0.23099 -1.65241 D21 0.25671 0.00013 0.00001 0.23337 0.23211 0.48882 D22 2.37249 0.00059 0.00001 0.23260 0.23115 2.60364 D23 -0.00055 -0.00001 0.00000 -0.00260 -0.00267 -0.00323 D24 -3.14107 -0.00001 0.00000 -0.00364 -0.00380 3.13832 D25 -3.13318 -0.00012 0.00000 0.01349 0.01400 -3.11917 D26 0.00950 -0.00012 0.00000 0.01245 0.01288 0.02238 D27 -2.65087 -0.00009 -0.00001 -0.11879 -0.11819 -2.76906 D28 -0.65569 0.00001 -0.00001 -0.12461 -0.12333 -0.77902 D29 1.47867 -0.00001 -0.00001 -0.12720 -0.12743 1.35125 D30 0.48161 0.00002 -0.00001 -0.13499 -0.13465 0.34696 D31 2.47679 0.00012 -0.00001 -0.14081 -0.13980 2.33700 D32 -1.67203 0.00009 -0.00001 -0.14340 -0.14389 -1.81592 D33 0.00717 -0.00001 0.00000 0.00225 0.00236 0.00953 D34 -3.13777 0.00000 0.00000 0.00038 0.00040 -3.13738 D35 -3.13550 -0.00001 0.00000 0.00330 0.00348 -3.13202 D36 0.00274 0.00000 0.00000 0.00143 0.00152 0.00426 D37 0.13769 -0.00022 0.00000 -0.23902 -0.23887 -0.10118 D38 -1.83894 -0.00011 0.00000 -0.23433 -0.23330 -2.07224 D39 2.28908 -0.00017 -0.00001 -0.24019 -0.24152 2.04756 D40 0.31246 -0.00006 -0.00001 -0.23550 -0.23595 0.07651 D41 -2.02108 -0.00005 -0.00001 -0.24652 -0.24637 -2.26745 D42 2.28548 0.00006 -0.00001 -0.24182 -0.24079 2.04469 D43 1.13649 -0.00023 0.00002 0.07100 0.06919 1.20568 D44 -3.04277 0.00004 0.00001 0.06881 0.06793 -2.97483 D45 -1.02579 0.00008 0.00001 0.07128 0.07111 -0.95468 D46 -0.83767 0.00038 -0.00001 0.10509 0.10728 -0.73038 D47 1.08830 -0.00049 0.00002 0.09072 0.09066 1.17897 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.583574 0.001800 NO RMS Displacement 0.124640 0.001200 NO Predicted change in Energy=-2.886338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.022725 -1.039650 0.008400 2 6 0 -1.707996 -1.516625 0.028180 3 6 0 -0.620318 -0.626941 -0.053109 4 6 0 -0.876393 0.757397 -0.139882 5 6 0 -2.194846 1.227344 -0.153505 6 6 0 -3.268659 0.333288 -0.085429 7 1 0 1.004949 -1.476798 -1.138805 8 1 0 -3.851651 -1.744035 0.062339 9 1 0 -1.533184 -2.589376 0.099266 10 6 0 0.757775 -1.183422 -0.093080 11 6 0 0.269201 1.726507 -0.184287 12 1 0 -2.393378 2.297304 -0.217473 13 1 0 -4.288764 0.711458 -0.100861 14 1 0 -0.014741 2.752328 0.121397 15 8 0 1.234871 1.348361 0.805262 16 16 0 2.084198 -0.075219 0.527737 17 8 0 2.959443 0.117513 -0.631823 18 1 0 0.751473 1.772567 -1.181248 19 1 0 0.836902 -2.115126 0.501337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398717 0.000000 3 C 2.438375 1.407547 0.000000 4 C 2.803231 2.427134 1.410495 0.000000 5 C 2.418855 2.792739 2.434665 1.399769 0.000000 6 C 1.397943 2.422963 2.817232 2.430178 1.398944 7 H 4.210622 2.953559 2.131310 3.086895 4.303706 8 H 1.089121 2.155954 3.420927 3.892327 3.408912 9 H 2.151427 1.089223 2.169722 3.418984 3.881885 10 C 3.784594 2.491135 1.486744 2.537612 3.812271 11 C 4.304130 3.804254 2.519359 1.501177 2.514287 12 H 3.403287 3.882801 3.423736 2.163002 1.090102 13 H 2.163602 3.411945 3.905265 3.412903 2.157175 14 H 4.841470 4.593447 3.437533 2.188712 2.674697 15 O 4.946182 4.180008 2.842595 2.387462 3.563263 16 S 5.223074 4.087535 2.820670 3.147072 4.524486 17 O 6.126601 4.989088 3.701865 3.919834 5.294073 18 H 4.854729 4.281411 2.985322 2.182879 3.167699 19 H 4.036875 2.656801 2.155364 3.405574 4.559871 6 7 8 9 10 6 C 0.000000 7 H 4.759173 0.000000 8 H 2.162634 5.010062 0.000000 9 H 3.404107 3.035254 2.468046 0.000000 10 C 4.302631 1.113869 4.645993 2.694846 0.000000 11 C 3.803589 3.422512 5.393228 4.685705 2.952068 12 H 2.154278 5.161523 4.305494 4.971910 4.696881 13 H 1.088056 5.821442 2.499429 4.304506 5.390565 14 H 4.059866 4.529170 5.911230 5.553373 4.016579 15 O 4.701647 3.437118 5.998963 4.864805 2.728473 16 S 5.403325 2.430342 6.183514 4.426062 1.836552 17 O 6.255746 2.572723 7.094943 5.295794 2.613430 18 H 4.408379 3.259513 5.924673 5.087820 3.149924 19 H 4.816083 1.767985 4.723659 2.450282 1.108001 11 12 13 14 15 11 C 0.000000 12 H 2.723277 0.000000 13 H 4.670368 2.474065 0.000000 14 H 1.107418 2.445361 4.741500 0.000000 15 O 1.433430 3.887245 5.633583 2.000082 0.000000 16 S 2.654695 5.121805 6.452026 3.544810 1.680760 17 O 3.166472 5.794468 7.291858 4.044176 2.560146 18 H 1.108440 3.330810 5.262811 1.801083 2.088025 19 H 3.943413 5.515518 5.884273 4.955982 3.499499 16 17 18 19 16 S 0.000000 17 O 1.465530 0.000000 18 H 2.847999 2.813575 0.000000 19 H 2.391164 3.282364 4.237045 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 -3.030770 -0.884966 0.083315 2 6 0 -1.760071 -1.469054 0.059354 3 6 0 -0.606502 -0.673087 -0.070660 4 6 0 -0.750543 0.727088 -0.161533 5 6 0 -2.025299 1.304523 -0.131214 6 6 0 -3.165915 0.502961 -0.014871 7 1 0 0.901222 -1.661939 -1.207067 8 1 0 -3.912386 -1.517892 0.174651 9 1 0 -1.671837 -2.552095 0.134484 10 6 0 0.718497 -1.342058 -0.155881 11 6 0 0.468642 1.597659 -0.257602 12 1 0 -2.137119 2.386796 -0.198331 13 1 0 -4.151193 0.964213 0.003556 14 1 0 0.281984 2.645510 0.048243 15 8 0 1.436246 1.147505 0.699384 16 16 0 2.154193 -0.343370 0.404764 17 8 0 2.998248 -0.231614 -0.788072 18 1 0 0.915336 1.596895 -1.272049 19 1 0 0.742708 -2.273087 0.444339 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4089038 0.6901909 0.5705519 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 341.4157749689 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000520 0.004332 -0.002726 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784082815985E-01 A.U. after 18 cycles NFock= 17 Conv=0.54D-08 -V/T= 0.9977 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 0.002564890 -0.000406016 -0.000062234 2 6 -0.001104188 0.001287575 0.000135926 3 6 -0.002418372 -0.000134734 -0.000284191 4 6 0.000739235 -0.002678883 -0.000530287 5 6 -0.002307053 -0.000845337 0.000084538 6 6 0.001958178 0.000968349 -0.000021659 7 1 0.000007904 0.000275760 0.000211365 8 1 -0.000147093 0.000418782 0.000146781 9 1 0.000491725 0.000594410 -0.000050984 10 6 0.000319005 -0.000288578 0.000243200 11 6 -0.000400270 0.001109671 0.000784238 12 1 0.000478120 -0.000175959 0.000049631 13 1 -0.000142944 -0.000437850 -0.000073996 14 1 -0.000126163 0.000585647 0.000362490 15 8 0.000913327 -0.000059412 -0.001481086 16 16 -0.000502384 0.000403699 0.002349683 17 8 0.000592311 -0.000251967 -0.001029596 18 1 -0.000190545 -0.000049060 -0.000117543 19 1 -0.000725682 -0.000316097 -0.000716275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002678883 RMS 0.000938488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479386 RMS 0.000558382 Search for a local minimum. Step number 32 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 31 32 DE= -3.46D-04 DEPred=-2.89D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.85D-01 DXNew= 1.0665D+00 2.6563D+00 Trust test= 1.20D+00 RLast= 8.85D-01 DXMaxT set to 1.07D+00 ITU= 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00006 0.00865 0.01127 0.01659 0.02003 Eigenvalues --- 0.02040 0.02075 0.02105 0.02133 0.02166 Eigenvalues --- 0.02464 0.03546 0.04485 0.05639 0.06523 Eigenvalues --- 0.07220 0.09830 0.10355 0.11512 0.12408 Eigenvalues --- 0.12832 0.13541 0.15956 0.15996 0.16003 Eigenvalues --- 0.16698 0.18454 0.21601 0.22007 0.22239 Eigenvalues --- 0.22949 0.23733 0.24789 0.26105 0.30249 Eigenvalues --- 0.32068 0.32320 0.34075 0.34515 0.34878 Eigenvalues --- 0.35014 0.35105 0.35463 0.38339 0.41495 Eigenvalues --- 0.43885 0.45871 0.47766 0.52336 0.66361 Eigenvalues --- 0.74786 Eigenvalue 1 is 6.38D-05 Eigenvector: D41 D39 D42 D40 D37 1 0.28563 0.28273 0.28179 0.27889 0.27472 D38 D22 D20 D21 D19 1 0.27089 -0.26512 -0.26221 -0.25856 -0.24184 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 RFO step: Lambda=-7.92348320D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.29878 -1.29878 Iteration 1 RMS(Cart)= 0.14876130 RMS(Int)= 0.34209156 Iteration 2 RMS(Cart)= 0.14119835 RMS(Int)= 0.25928174 Iteration 3 RMS(Cart)= 0.13280716 RMS(Int)= 0.18370624 Iteration 4 RMS(Cart)= 0.11035205 RMS(Int)= 0.11750827 Iteration 5 RMS(Cart)= 0.09623351 RMS(Int)= 0.06726579 Iteration 6 RMS(Cart)= 0.05622214 RMS(Int)= 0.05290766 Iteration 7 RMS(Cart)= 0.00767727 RMS(Int)= 0.05281476 Iteration 8 RMS(Cart)= 0.00099137 RMS(Int)= 0.05282734 Iteration 9 RMS(Cart)= 0.00026699 RMS(Int)= 0.05283199 Iteration 10 RMS(Cart)= 0.00007423 RMS(Int)= 0.05283350 Iteration 11 RMS(Cart)= 0.00002233 RMS(Int)= 0.05283396 Iteration 12 RMS(Cart)= 0.00000668 RMS(Int)= 0.05283410 Iteration 13 RMS(Cart)= 0.00000201 RMS(Int)= 0.05283414 Iteration 14 RMS(Cart)= 0.00000061 RMS(Int)= 0.05283415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64319 -0.00248 0.00611 0.00387 0.01990 2.66309 R2 2.64173 -0.00061 -0.00083 0.00228 0.02430 2.66603 R3 2.05814 -0.00015 -0.00003 -0.00154 -0.00157 2.05657 R4 2.65988 -0.00219 -0.00485 -0.02231 -0.04104 2.61884 R5 2.05833 -0.00051 0.00010 -0.00245 -0.00236 2.05597 R6 2.66545 -0.00140 0.00344 -0.00875 -0.06113 2.60432 R7 2.80954 -0.00009 -0.00639 -0.02206 -0.06931 2.74023 R8 2.64518 0.00005 -0.00646 -0.01056 -0.02734 2.61784 R9 2.83681 0.00072 -0.00074 0.00220 0.03016 2.86698 R10 2.64362 -0.00214 0.00612 0.00557 0.02499 2.66861 R11 2.05999 -0.00026 0.00014 -0.00107 -0.00092 2.05907 R12 2.05613 -0.00002 -0.00024 -0.00084 -0.00108 2.05505 R13 2.10491 -0.00027 0.00105 -0.00013 0.00092 2.10583 R14 3.47058 0.00075 0.01124 0.03439 0.01434 3.48492 R15 2.09382 -0.00017 0.00020 -0.00203 -0.00183 2.09198 R16 2.09272 0.00067 -0.00150 0.00472 0.00322 2.09594 R17 2.70879 0.00006 0.00751 0.02479 0.06966 2.77845 R18 2.09465 0.00002 -0.00422 -0.01617 -0.02039 2.07426 R19 3.17618 0.00002 0.00093 -0.00994 0.02870 3.20488 R20 2.76945 0.00114 0.00300 0.02176 0.02476 2.79421 A1 2.09580 0.00028 0.00187 0.00628 0.01031 2.10611 A2 2.08765 0.00028 -0.00511 -0.00914 -0.01532 2.07233 A3 2.09972 -0.00056 0.00323 0.00286 0.00502 2.10474 A4 2.10596 -0.00003 -0.00491 -0.02002 -0.05951 2.04645 A5 2.08017 0.00061 -0.00153 0.00913 0.02494 2.10511 A6 2.09702 -0.00058 0.00642 0.01080 0.03430 2.13132 A7 2.07558 0.00038 0.00264 0.01911 0.05991 2.13549 A8 2.07287 -0.00056 0.02599 0.08010 0.23804 2.31091 A9 2.13410 0.00019 -0.02928 -0.10166 -0.30135 1.83275 A10 2.09568 -0.00025 0.00373 0.00652 0.02613 2.12180 A11 2.09078 0.00058 -0.03685 -0.09148 -0.26717 1.82361 A12 2.09644 -0.00033 0.03280 0.08364 0.23528 2.33172 A13 2.10361 -0.00044 -0.00468 -0.01778 -0.04992 2.05369 A14 2.09629 -0.00023 0.00590 0.01272 0.03242 2.12871 A15 2.08328 0.00067 -0.00122 0.00506 0.01742 2.10071 A16 2.08966 0.00006 0.00133 0.00571 0.01240 2.10205 A17 2.10277 -0.00050 0.00333 0.00178 0.00227 2.10504 A18 2.09074 0.00044 -0.00467 -0.00753 -0.01489 2.07585 A19 1.90658 0.00018 0.00130 0.00605 0.01610 1.92269 A20 2.02029 0.00004 -0.01968 -0.08215 -0.26131 1.75898 A21 1.94605 -0.00072 0.01823 0.04559 0.14562 2.09167 A22 1.89232 -0.00018 0.01107 0.03004 0.03555 1.92787 A23 1.84038 -0.00012 -0.00946 -0.03878 -0.06745 1.77294 A24 1.84884 0.00081 -0.00093 0.04269 0.14343 1.99227 A25 1.97596 0.00055 0.01038 0.02682 0.06567 2.04162 A26 1.90010 -0.00029 -0.04077 -0.09172 -0.10245 1.79765 A27 1.96650 -0.00055 0.01373 0.02756 0.00101 1.96752 A28 1.79932 0.00019 0.01036 0.02120 0.05797 1.85729 A29 1.89794 0.00007 -0.00511 -0.01157 -0.01656 1.88138 A30 1.91639 0.00009 0.01121 0.02733 -0.00540 1.91099 A31 2.03742 0.00081 -0.01067 0.01123 -0.12280 1.91463 A32 1.77413 -0.00027 0.00005 -0.01735 -0.25439 1.51974 A33 1.81649 -0.00074 -0.01924 -0.07336 -0.04373 1.77276 A34 1.89763 0.00023 -0.00076 0.01893 0.07736 1.97499 D1 -0.00616 0.00001 -0.00186 0.00089 -0.00871 -0.01487 D2 -3.13907 -0.00009 0.00176 0.01313 0.00838 -3.13068 D3 3.13105 0.00010 -0.00344 0.00017 -0.00642 3.12462 D4 -0.00186 0.00000 0.00018 0.01241 0.01067 0.00881 D5 -0.00484 -0.00002 -0.00041 -0.01262 -0.01386 -0.01870 D6 -3.14108 -0.00002 0.00218 -0.00289 0.00443 -3.13665 D7 3.14117 -0.00010 0.00120 -0.01187 -0.01614 3.12503 D8 0.00493 -0.00011 0.00378 -0.00213 0.00215 0.00708 D9 0.01234 -0.00003 0.00146 0.01261 0.02414 0.03648 D10 -3.09184 -0.00028 0.02786 0.08682 0.09864 -2.99320 D11 -3.13803 0.00008 -0.00223 0.00024 0.00672 -3.13131 D12 0.04097 -0.00018 0.02418 0.07445 0.08122 0.12220 D13 -0.00763 0.00006 0.00116 -0.01445 -0.01665 -0.02428 D14 3.10840 0.00001 -0.02006 -0.07287 -0.09404 3.01436 D15 3.09517 0.00030 -0.02562 -0.08719 -0.06334 3.03183 D16 -0.07198 0.00026 -0.04685 -0.14561 -0.14073 -0.21272 D17 1.45045 0.00020 0.27304 0.75739 1.05204 2.50249 D18 -2.69151 0.00012 0.27449 0.74254 0.94722 -1.74429 D19 -0.57668 0.00065 0.27324 0.77456 1.03351 0.45682 D20 -1.65241 -0.00007 0.30001 0.83132 1.11114 -0.54127 D21 0.48882 -0.00014 0.30146 0.81647 1.00632 1.49514 D22 2.60364 0.00039 0.30021 0.84849 1.09260 -2.58694 D23 -0.00323 -0.00006 -0.00347 0.00274 -0.00728 -0.01051 D24 3.13832 -0.00004 -0.00493 -0.00772 -0.02094 3.11738 D25 -3.11917 -0.00003 0.01819 0.06394 0.10491 -3.01426 D26 0.02238 -0.00001 0.01673 0.05349 0.09124 0.11362 D27 -2.76906 0.00015 -0.15350 -0.33203 -0.47106 3.04307 D28 -0.77902 0.00052 -0.16018 -0.34791 -0.43144 -1.21046 D29 1.35125 0.00006 -0.16550 -0.35968 -0.50391 0.84734 D30 0.34696 0.00011 -0.17488 -0.39162 -0.56669 -0.21973 D31 2.33700 0.00047 -0.18157 -0.40750 -0.52707 1.80992 D32 -1.81592 0.00002 -0.18688 -0.41927 -0.59954 -2.41546 D33 0.00953 0.00004 0.00307 0.01080 0.02170 0.03122 D34 -3.13738 0.00004 0.00052 0.00116 0.00376 -3.13362 D35 -3.13202 0.00002 0.00452 0.02118 0.03513 -3.09689 D36 0.00426 0.00002 0.00197 0.01154 0.01719 0.02145 D37 -0.10118 -0.00038 -0.31024 -0.87880 -1.10469 -1.20588 D38 -2.07224 -0.00029 -0.30300 -0.86885 -1.10670 3.10425 D39 2.04756 -0.00027 -0.31369 -0.90551 -1.22087 0.82669 D40 0.07651 -0.00018 -0.30644 -0.89556 -1.22287 -1.14636 D41 -2.26745 -0.00010 -0.31998 -0.91592 -1.20444 2.81130 D42 2.04469 -0.00001 -0.31274 -0.90596 -1.20645 0.83824 D43 1.20568 -0.00106 0.08986 0.11672 0.13118 1.33686 D44 -2.97483 -0.00045 0.08823 0.11586 0.18567 -2.78916 D45 -0.95468 -0.00024 0.09236 0.12524 0.19440 -0.76027 D46 -0.73038 0.00068 0.13934 0.47383 0.60655 -0.12383 D47 1.17897 -0.00018 0.11775 0.39140 0.46589 1.64485 Item Value Threshold Converged? Maximum Force 0.002479 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 2.799773 0.001800 NO RMS Displacement 0.619863 0.001200 NO Predicted change in Energy=-8.987532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.979828 -1.056025 0.324457 2 6 0 -1.652366 -1.517277 0.219229 3 6 0 -0.684887 -0.590783 -0.135894 4 6 0 -0.977983 0.740315 -0.339743 5 6 0 -2.271362 1.223633 -0.227358 6 6 0 -3.290910 0.300373 0.092543 7 1 0 0.982055 0.004778 -1.286982 8 1 0 -3.761440 -1.766614 0.586222 9 1 0 -1.414989 -2.565483 0.388363 10 6 0 0.715218 -0.725275 -0.488476 11 6 0 0.374542 1.403239 -0.521175 12 1 0 -2.507028 2.278472 -0.365323 13 1 0 -4.314948 0.656163 0.178496 14 1 0 0.375357 2.477509 -0.797029 15 8 0 0.967079 1.318663 0.821770 16 16 0 1.518497 -0.259938 1.104966 17 8 0 2.949388 -0.443088 0.780382 18 1 0 1.014344 0.872378 -1.237884 19 1 0 1.085420 -1.674168 -0.922146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409248 0.000000 3 C 2.386446 1.385828 0.000000 4 C 2.770447 2.421562 1.378145 0.000000 5 C 2.450155 2.845204 2.411924 1.385300 0.000000 6 C 1.410805 2.450455 2.763639 2.393752 1.412170 7 H 4.406649 3.394923 2.111491 2.297831 3.632236 8 H 1.088290 2.155236 3.371825 3.858721 3.438578 9 H 2.175148 1.087975 2.169639 3.413123 3.933178 10 C 3.797844 2.594912 1.450067 2.244327 3.575764 11 C 4.244392 3.631249 2.290624 1.517139 2.668219 12 H 3.437761 3.934445 3.406679 2.168999 1.089613 13 H 2.176106 3.437273 3.851111 3.378015 2.159393 14 H 5.000085 4.593774 3.312949 2.249107 2.983597 15 O 4.632984 3.907315 2.700388 2.338133 3.405466 16 S 4.634423 3.524175 2.550312 3.052885 4.282418 17 O 5.978224 4.758668 3.750910 4.251984 5.572228 18 H 4.702452 3.865873 2.498522 2.189399 3.455490 19 H 4.296784 2.970324 2.219437 3.229017 4.488648 6 7 8 9 10 6 C 0.000000 7 H 4.499856 0.000000 8 H 2.176591 5.398839 0.000000 9 H 3.437982 3.893436 2.486598 0.000000 10 C 4.175955 1.114357 4.720151 2.948388 0.000000 11 C 3.876661 1.706232 5.327348 4.447520 2.155853 12 H 2.176462 4.265307 4.340703 5.022399 4.406873 13 H 1.087487 5.534453 2.518424 4.339678 5.258877 14 H 4.355775 2.592785 6.085971 5.481082 3.235512 15 O 4.438374 2.484623 5.650956 4.576973 2.440874 16 S 4.946650 2.465615 5.515152 3.799263 1.844140 17 O 6.321960 2.888767 6.842852 4.868883 2.584791 18 H 4.542295 0.869588 5.753238 4.512785 1.789856 19 H 4.907206 1.721235 5.076984 2.960392 1.107030 11 12 13 14 15 11 C 0.000000 12 H 3.015587 0.000000 13 H 4.799893 2.489216 0.000000 14 H 1.109122 2.921323 5.125222 0.000000 15 O 1.470291 3.794712 5.362137 2.076914 0.000000 16 S 2.592128 4.980977 5.977179 3.523914 1.695949 17 O 3.425319 6.204192 7.371648 4.200446 2.652363 18 H 1.097649 3.890826 5.518535 1.783004 2.107981 19 H 3.183796 5.370204 5.983797 4.213818 3.465874 16 17 18 19 16 S 0.000000 17 O 1.478630 0.000000 18 H 2.650520 3.090023 0.000000 19 H 2.509339 2.808653 2.567029 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 -2.756431 -1.111297 0.258124 2 6 0 -1.461877 -1.525339 -0.114275 3 6 0 -0.539668 -0.534536 -0.411530 4 6 0 -0.840231 0.806727 -0.311735 5 6 0 -2.099757 1.241490 0.067252 6 6 0 -3.078299 0.259976 0.338004 7 1 0 0.962624 0.295354 -1.641488 8 1 0 -3.504393 -1.869693 0.481200 9 1 0 -1.217509 -2.583127 -0.185392 10 6 0 0.797455 -0.579128 -0.970823 11 6 0 0.483588 1.510561 -0.543753 12 1 0 -2.338095 2.299770 0.169703 13 1 0 -4.076301 0.578422 0.629918 14 1 0 0.460976 2.617830 -0.603708 15 8 0 1.252386 1.175464 0.663896 16 16 0 1.816386 -0.420451 0.558051 17 8 0 3.187178 -0.517781 0.012338 18 1 0 1.012733 1.137360 -1.430071 19 1 0 1.092586 -1.420902 -1.626438 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4219855 0.7389334 0.6307783 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 347.1489564357 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998446 -0.051314 0.011887 -0.018170 Ang= -6.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = 0.617238513718E-01 A.U. after 19 cycles NFock= 18 Conv=0.88D-08 -V/T= 1.0018 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 0.003965603 0.007674505 -0.000991489 2 6 -0.013282863 -0.004000391 -0.000060647 3 6 -0.015830010 -0.038633519 -0.010387022 4 6 -0.008589989 0.042814624 -0.001655388 5 6 -0.008575463 -0.000347663 0.001887853 6 6 0.008961090 -0.004357992 0.000899619 7 1 0.024484558 -0.129233835 -0.044572107 8 1 -0.001016185 0.001669405 0.000008011 9 1 0.000191886 0.001345379 -0.000259947 10 6 0.022152240 -0.133019050 0.039281887 11 6 -0.047774385 0.121498852 0.052494158 12 1 0.000761768 -0.001440142 -0.000432021 13 1 -0.000039978 -0.001693951 -0.000134890 14 1 -0.002439352 -0.001887804 0.007204676 15 8 0.001079663 0.014444786 -0.017735020 16 16 0.025033870 -0.009760452 -0.011374770 17 8 -0.010309062 0.004829069 0.009202998 18 1 0.025566031 0.131610677 -0.031068719 19 1 -0.004339420 -0.001512498 0.007692818 ------------------------------------------------------------------- Cartesian Forces: Max 0.133019050 RMS 0.038321094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.184035145 RMS 0.054830633 Search for a local minimum. Step number 33 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 32 DE= 1.40D-01 DEPred=-8.99D-03 R=-1.56D+01 Trust test=-1.56D+01 RLast= 4.21D+00 DXMaxT set to 5.33D-01 ITU= -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.44038. Iteration 1 RMS(Cart)= 0.16857256 RMS(Int)= 0.10047141 Iteration 2 RMS(Cart)= 0.10831995 RMS(Int)= 0.03190856 Iteration 3 RMS(Cart)= 0.03440167 RMS(Int)= 0.01242292 Iteration 4 RMS(Cart)= 0.00128041 RMS(Int)= 0.01236422 Iteration 5 RMS(Cart)= 0.00000695 RMS(Int)= 0.01236422 Iteration 6 RMS(Cart)= 0.00000016 RMS(Int)= 0.01236422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66309 -0.00873 -0.00876 0.00000 -0.01112 2.65197 R2 2.66603 -0.01438 -0.01070 0.00000 -0.01604 2.65000 R3 2.05657 -0.00036 0.00069 0.00000 0.00069 2.05726 R4 2.61884 0.00827 0.01807 0.00000 0.02112 2.63996 R5 2.05597 -0.00129 0.00104 0.00000 0.00104 2.05701 R6 2.60432 0.18404 0.02692 0.00000 0.03840 2.64271 R7 2.74023 0.03463 0.03052 0.00000 0.03892 2.77915 R8 2.61784 0.00564 0.01204 0.00000 0.01441 2.63225 R9 2.86698 0.07149 -0.01328 0.00000 -0.01746 2.84951 R10 2.66861 -0.00806 -0.01101 0.00000 -0.01401 2.65460 R11 2.05907 -0.00150 0.00041 0.00000 0.00041 2.05948 R12 2.05505 -0.00053 0.00047 0.00000 0.00047 2.05553 R13 2.10583 -0.04686 -0.00041 0.00000 -0.00041 2.10542 R14 3.48492 0.01955 -0.00631 0.00000 -0.00046 3.48446 R15 2.09198 -0.00317 0.00081 0.00000 0.00081 2.09279 R16 2.09594 -0.00362 -0.00142 0.00000 -0.00142 2.09452 R17 2.77845 0.00394 -0.03068 0.00000 -0.03930 2.73915 R18 2.07426 -0.02846 0.00898 0.00000 0.00898 2.08324 R19 3.20488 0.12532 -0.01264 0.00000 -0.02032 3.18456 R20 2.79421 -0.01259 -0.01090 0.00000 -0.01090 2.78330 A1 2.10611 0.01318 -0.00454 0.00000 -0.00516 2.10094 A2 2.07233 -0.00463 0.00675 0.00000 0.00706 2.07939 A3 2.10474 -0.00853 -0.00221 0.00000 -0.00190 2.10284 A4 2.04645 0.01519 0.02621 0.00000 0.03409 2.08054 A5 2.10511 -0.00688 -0.01098 0.00000 -0.01491 2.09020 A6 2.13132 -0.00839 -0.01510 0.00000 -0.01901 2.11231 A7 2.13549 -0.02675 -0.02638 0.00000 -0.03481 2.10068 A8 2.31091 -0.07242 -0.10483 0.00000 -0.13616 2.17475 A9 1.83275 0.10269 0.13271 0.00000 0.17232 2.00507 A10 2.12180 -0.03967 -0.01151 0.00000 -0.01542 2.10638 A11 1.82361 0.11264 0.11766 0.00000 0.14970 1.97331 A12 2.33172 -0.07811 -0.10361 0.00000 -0.13078 2.20094 A13 2.05369 0.02123 0.02198 0.00000 0.02848 2.08217 A14 2.12871 -0.01097 -0.01428 0.00000 -0.01752 2.11119 A15 2.10071 -0.01031 -0.00767 0.00000 -0.01090 2.08981 A16 2.10205 0.01597 -0.00546 0.00000 -0.00673 2.09533 A17 2.10504 -0.00983 -0.00100 0.00000 -0.00033 2.10471 A18 2.07585 -0.00639 0.00656 0.00000 0.00721 2.08306 A19 1.92269 0.00126 -0.00709 0.00000 -0.01658 1.90611 A20 1.75898 -0.07140 0.11507 0.00000 0.16856 1.92754 A21 2.09167 0.05317 -0.06413 0.00000 -0.08505 2.00663 A22 1.92787 -0.00092 -0.01565 0.00000 -0.02191 1.90596 A23 1.77294 -0.05350 0.02970 0.00000 0.03696 1.80989 A24 1.99227 0.07260 -0.06316 0.00000 -0.08959 1.90268 A25 2.04162 0.04906 -0.02892 0.00000 -0.03761 2.00402 A26 1.79765 -0.09055 0.04511 0.00000 0.04553 1.84318 A27 1.96752 0.05236 -0.00045 0.00000 0.00814 1.97566 A28 1.85729 0.06165 -0.02553 0.00000 -0.03277 1.82452 A29 1.88138 -0.06467 0.00729 0.00000 0.00742 1.88880 A30 1.91099 -0.00856 0.00238 0.00000 0.00936 1.92035 A31 1.91463 0.08715 0.05408 0.00000 0.08407 1.99869 A32 1.51974 0.12311 0.11203 0.00000 0.16502 1.68476 A33 1.77276 0.00312 0.01926 0.00000 0.00544 1.77820 A34 1.97499 0.05154 -0.03407 0.00000 -0.04128 1.93371 D1 -0.01487 -0.01582 0.00383 0.00000 0.00509 -0.00978 D2 -3.13068 -0.01219 -0.00369 0.00000 -0.00278 -3.13346 D3 3.12462 -0.00769 0.00283 0.00000 0.00336 3.12799 D4 0.00881 -0.00406 -0.00470 0.00000 -0.00451 0.00430 D5 -0.01870 -0.00388 0.00611 0.00000 0.00628 -0.01242 D6 -3.13665 0.00854 -0.00195 0.00000 -0.00289 -3.13954 D7 3.12503 -0.01216 0.00711 0.00000 0.00802 3.13305 D8 0.00708 0.00026 -0.00095 0.00000 -0.00115 0.00593 D9 0.03648 0.02319 -0.01063 0.00000 -0.01234 0.02414 D10 -2.99320 -0.03163 -0.04344 0.00000 -0.04135 -3.03454 D11 -3.13131 0.01953 -0.00296 0.00000 -0.00429 -3.13560 D12 0.12220 -0.03529 -0.03577 0.00000 -0.03329 0.08890 D13 -0.02428 -0.01207 0.00733 0.00000 0.00786 -0.01642 D14 3.01436 -0.05982 0.04141 0.00000 0.03862 3.05298 D15 3.03183 0.02170 0.02790 0.00000 0.01813 3.04996 D16 -0.21272 -0.02605 0.06197 0.00000 0.04889 -0.16383 D17 2.50249 -0.05145 -0.46329 0.00000 -0.46934 2.03315 D18 -1.74429 -0.08817 -0.41713 0.00000 -0.40950 -2.15379 D19 0.45682 -0.01777 -0.45513 0.00000 -0.44888 0.00794 D20 -0.54127 -0.09496 -0.48932 0.00000 -0.48832 -1.02959 D21 1.49514 -0.13167 -0.44316 0.00000 -0.42848 1.06666 D22 -2.58694 -0.06127 -0.48116 0.00000 -0.46786 -3.05480 D23 -0.01051 -0.00703 0.00321 0.00000 0.00456 -0.00595 D24 3.11738 -0.01134 0.00922 0.00000 0.01103 3.12840 D25 -3.01426 0.04272 -0.04620 0.00000 -0.05104 -3.06530 D26 0.11362 0.03841 -0.04018 0.00000 -0.04457 0.06905 D27 3.04307 0.06491 0.20744 0.00000 0.20452 -3.03560 D28 -1.21046 0.10410 0.19000 0.00000 0.17508 -1.03538 D29 0.84734 0.06523 0.22191 0.00000 0.21928 1.06662 D30 -0.21973 0.01470 0.24956 0.00000 0.24887 0.02914 D31 1.80992 0.05389 0.23211 0.00000 0.21943 2.02936 D32 -2.41546 0.01503 0.26402 0.00000 0.26363 -2.15183 D33 0.03122 0.01511 -0.00955 0.00000 -0.01099 0.02023 D34 -3.13362 0.00284 -0.00166 0.00000 -0.00203 -3.13565 D35 -3.09689 0.01936 -0.01547 0.00000 -0.01732 -3.11421 D36 0.02145 0.00709 -0.00757 0.00000 -0.00836 0.01309 D37 -1.20588 0.12713 0.48648 0.00000 0.47871 -0.72717 D38 3.10425 0.04968 0.48736 0.00000 0.48118 -2.69775 D39 0.82669 0.09168 0.53764 0.00000 0.54248 1.36917 D40 -1.14636 0.01423 0.53852 0.00000 0.54495 -0.60142 D41 2.81130 0.06800 0.53041 0.00000 0.52419 -2.94770 D42 0.83824 -0.00945 0.53129 0.00000 0.52666 1.36490 D43 1.33686 -0.11189 -0.05777 0.00000 -0.03935 1.29751 D44 -2.78916 -0.07249 -0.08176 0.00000 -0.07568 -2.86485 D45 -0.76027 -0.11944 -0.08561 0.00000 -0.08004 -0.84031 D46 -0.12383 -0.04006 -0.26711 0.00000 -0.26386 -0.38769 D47 1.64485 0.01751 -0.20517 0.00000 -0.19337 1.45148 Item Value Threshold Converged? Maximum Force 0.184035 0.000450 NO RMS Force 0.054831 0.000300 NO Maximum Displacement 1.358065 0.001800 NO RMS Displacement 0.298227 0.001200 NO Predicted change in Energy=-2.590744D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024637 -1.040813 0.201210 2 6 0 -1.705034 -1.515570 0.149418 3 6 0 -0.665762 -0.615029 -0.096683 4 6 0 -0.935021 0.747470 -0.260370 5 6 0 -2.241783 1.226052 -0.200519 6 6 0 -3.295145 0.323157 0.019810 7 1 0 1.048338 -0.713879 -1.335482 8 1 0 -3.834899 -1.745485 0.380331 9 1 0 -1.507196 -2.577466 0.284038 10 6 0 0.739242 -0.997303 -0.303279 11 6 0 0.312242 1.583929 -0.396100 12 1 0 -2.455581 2.288523 -0.315290 13 1 0 -4.316432 0.695229 0.061140 14 1 0 0.138127 2.678248 -0.421330 15 8 0 1.064400 1.363200 0.823151 16 16 0 1.826083 -0.137355 0.912952 17 8 0 3.115970 -0.112330 0.202399 18 1 0 0.924285 1.312006 -1.271742 19 1 0 0.938959 -2.085713 -0.259238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403363 0.000000 3 C 2.415434 1.397005 0.000000 4 C 2.788818 2.425324 1.398463 0.000000 5 C 2.431650 2.815501 2.425737 1.392928 0.000000 6 C 1.402318 2.434372 2.794175 2.414275 1.404754 7 H 4.365482 3.229348 2.117199 2.687958 3.984516 8 H 1.088656 2.154648 3.398367 3.877449 3.421321 9 H 2.161201 1.088525 2.168898 3.417450 3.903993 10 C 3.797787 2.539295 1.470664 2.418519 3.720266 11 C 4.287285 3.738166 2.425193 1.507897 2.586382 12 H 3.416881 3.905175 3.417872 2.165631 1.089829 13 H 2.168454 3.422692 3.881890 3.397062 2.157407 14 H 4.921590 4.616395 3.405482 2.214827 2.796713 15 O 4.783964 4.051049 2.784412 2.356020 3.463749 16 S 4.985208 3.866684 2.730719 3.127827 4.432407 17 O 6.210405 5.021351 3.826703 4.167006 5.537068 18 H 4.826938 4.114389 2.760883 2.190569 3.343485 19 H 4.124793 2.735463 2.182765 3.396871 4.592206 6 7 8 9 10 6 C 0.000000 7 H 4.666701 0.000000 8 H 2.168085 5.277710 0.000000 9 H 3.417629 3.553386 2.473795 0.000000 10 C 4.257262 1.114142 4.685068 2.808619 0.000000 11 C 3.843926 2.589246 5.374628 4.592401 2.617958 12 H 2.163289 4.725744 4.319679 4.993643 4.582978 13 H 1.087737 5.719868 2.508155 4.318798 5.343903 14 H 4.186695 3.629144 5.999751 5.552221 3.726252 15 O 4.553315 2.995699 5.819205 4.736307 2.635631 16 S 5.218883 2.448004 5.909017 4.178567 1.843896 17 O 6.428481 2.646137 7.142368 5.239964 2.586063 18 H 4.522114 2.030679 5.892998 4.843608 2.510990 19 H 4.879360 1.747053 4.828511 2.553555 1.107458 11 12 13 14 15 11 C 0.000000 12 H 2.857241 0.000000 13 H 4.735344 2.478518 0.000000 14 H 1.108372 2.624966 4.899820 0.000000 15 O 1.449495 3.813467 5.475418 2.033732 0.000000 16 S 2.639726 5.072091 6.256937 3.543604 1.685198 17 O 3.331123 6.088864 7.477479 4.128427 2.602203 18 H 1.102401 3.645803 5.442619 1.791052 2.100198 19 H 3.725289 5.537145 5.954444 4.833522 3.616947 16 17 18 19 16 S 0.000000 17 O 1.472861 0.000000 18 H 2.772503 3.000884 0.000000 19 H 2.440720 2.974345 3.545402 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 -2.934663 -0.972804 0.242828 2 6 0 -1.653294 -1.502594 0.026387 3 6 0 -0.595685 -0.634773 -0.256409 4 6 0 -0.806196 0.747233 -0.294388 5 6 0 -2.073825 1.279622 -0.070948 6 6 0 -3.148029 0.412082 0.187499 7 1 0 0.984472 -0.717428 -1.663109 8 1 0 -3.760578 -1.650980 0.450469 9 1 0 -1.500498 -2.579678 0.064173 10 6 0 0.760720 -1.064531 -0.628330 11 6 0 0.465280 1.533174 -0.492885 12 1 0 -2.240558 2.356495 -0.087409 13 1 0 -4.139358 0.826630 0.356580 14 1 0 0.348247 2.633076 -0.422132 15 8 0 1.317625 1.185205 0.626696 16 16 0 2.003167 -0.351370 0.532565 17 8 0 3.218748 -0.331539 -0.298873 18 1 0 0.975456 1.301179 -1.442193 19 1 0 0.905313 -2.161171 -0.682529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4711653 0.6974226 0.5857667 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 342.8877335287 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.009826 0.007108 -0.009120 Ang= -1.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998661 0.050659 -0.005451 0.008915 Ang= 5.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.704948370986E-01 A.U. after 17 cycles NFock= 16 Conv=0.93D-08 -V/T= 0.9980 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 0.003123440 0.002520517 -0.000210983 2 6 -0.005958113 -0.000904418 0.000017737 3 6 -0.004123472 -0.012864760 -0.002669536 4 6 0.001439173 0.014418031 -0.000924133 5 6 -0.004270990 -0.000245109 0.000950320 6 6 0.004745236 -0.000999083 0.000338642 7 1 0.002900939 -0.002426528 -0.000572415 8 1 -0.000686826 0.000951181 0.000082679 9 1 0.000540906 0.000887786 -0.000029396 10 6 0.008189913 -0.019285156 0.002007459 11 6 -0.007651491 0.015281147 0.007698610 12 1 0.000883448 -0.000646614 -0.000239416 13 1 -0.000261173 -0.001020777 -0.000146593 14 1 -0.000642420 -0.001905143 0.002352057 15 8 0.001381460 0.003832202 -0.008046518 16 16 0.006172644 -0.002821705 -0.004143052 17 8 -0.004725681 0.001610655 0.005051192 18 1 0.000543325 0.002122459 -0.003088169 19 1 -0.001600315 0.001495316 0.001571514 ------------------------------------------------------------------- Cartesian Forces: Max 0.019285156 RMS 0.005190684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022604908 RMS 0.004263004 Search for a local minimum. Step number 34 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 32 ITU= 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.79455. Iteration 1 RMS(Cart)= 0.14774924 RMS(Int)= 0.10264533 Iteration 2 RMS(Cart)= 0.10204966 RMS(Int)= 0.03132874 Iteration 3 RMS(Cart)= 0.03425035 RMS(Int)= 0.00249266 Iteration 4 RMS(Cart)= 0.00121587 RMS(Int)= 0.00217481 Iteration 5 RMS(Cart)= 0.00000101 RMS(Int)= 0.00217481 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00217481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65197 -0.00285 -0.00698 0.00000 -0.00739 2.64458 R2 2.65000 -0.00322 -0.00657 0.00000 -0.00754 2.64245 R3 2.05726 -0.00009 0.00070 0.00000 0.00070 2.05796 R4 2.63996 0.00149 0.01583 0.00000 0.01639 2.65635 R5 2.05701 -0.00077 0.00105 0.00000 0.00105 2.05806 R6 2.64271 0.02260 0.01807 0.00000 0.01987 2.66258 R7 2.77915 0.01125 0.02414 0.00000 0.02572 2.80487 R8 2.63225 -0.00025 0.01027 0.00000 0.01068 2.64293 R9 2.84951 0.00044 -0.01009 0.00000 -0.01092 2.83859 R10 2.65460 -0.00354 -0.00872 0.00000 -0.00929 2.64531 R11 2.05948 -0.00078 0.00041 0.00000 0.00041 2.05989 R12 2.05553 -0.00011 0.00048 0.00000 0.00048 2.05600 R13 2.10542 0.00072 -0.00041 0.00000 -0.00041 2.10501 R14 3.48446 0.00413 -0.01103 0.00000 -0.00996 3.47450 R15 2.09279 -0.00170 0.00082 0.00000 0.00082 2.09361 R16 2.09452 -0.00183 -0.00143 0.00000 -0.00143 2.09309 R17 2.73915 -0.00269 -0.02412 0.00000 -0.02575 2.71340 R18 2.08324 0.00223 0.00907 0.00000 0.00907 2.09230 R19 3.18456 0.01088 -0.00666 0.00000 -0.00779 3.17677 R20 2.78330 -0.00655 -0.01101 0.00000 -0.01101 2.77230 A1 2.10094 0.00296 -0.00408 0.00000 -0.00422 2.09673 A2 2.07939 -0.00029 0.00656 0.00000 0.00663 2.08602 A3 2.10284 -0.00267 -0.00248 0.00000 -0.00241 2.10043 A4 2.08054 0.00030 0.02020 0.00000 0.02164 2.10218 A5 2.09020 0.00057 -0.00797 0.00000 -0.00868 2.08151 A6 2.11231 -0.00087 -0.01215 0.00000 -0.01286 2.09944 A7 2.10068 -0.00408 -0.01994 0.00000 -0.02150 2.07918 A8 2.17475 -0.00091 -0.08095 0.00000 -0.08675 2.08800 A9 2.00507 0.00523 0.10252 0.00000 0.10996 2.11503 A10 2.10638 -0.00271 -0.00851 0.00000 -0.00906 2.09732 A11 1.97331 0.00655 0.09334 0.00000 0.09871 2.07202 A12 2.20094 -0.00399 -0.08303 0.00000 -0.08765 2.11330 A13 2.08217 0.00024 0.01704 0.00000 0.01815 2.10032 A14 2.11119 -0.00091 -0.01183 0.00000 -0.01239 2.09879 A15 2.08981 0.00067 -0.00518 0.00000 -0.00574 2.08407 A16 2.09533 0.00326 -0.00451 0.00000 -0.00480 2.09053 A17 2.10471 -0.00267 -0.00154 0.00000 -0.00139 2.10332 A18 2.08306 -0.00059 0.00611 0.00000 0.00625 2.08931 A19 1.90611 0.00383 0.00038 0.00000 -0.00230 1.90381 A20 1.92754 -0.00999 0.07369 0.00000 0.08406 2.01160 A21 2.00663 0.00296 -0.04813 0.00000 -0.05128 1.95534 A22 1.90596 -0.00154 -0.01084 0.00000 -0.01300 1.89296 A23 1.80989 -0.00158 0.02423 0.00000 0.02536 1.83525 A24 1.90268 0.00675 -0.04278 0.00000 -0.04693 1.85575 A25 2.00402 0.00348 -0.02229 0.00000 -0.02386 1.98015 A26 1.84318 -0.00717 0.04522 0.00000 0.04699 1.89017 A27 1.97566 -0.00046 -0.00728 0.00000 -0.00650 1.96916 A28 1.82452 0.00410 -0.02002 0.00000 -0.02139 1.80313 A29 1.88880 -0.00066 0.00726 0.00000 0.00743 1.89623 A30 1.92035 0.00093 -0.00314 0.00000 -0.00299 1.91736 A31 1.99869 0.00974 0.03077 0.00000 0.03540 2.03409 A32 1.68476 0.00656 0.07101 0.00000 0.08098 1.76573 A33 1.77820 0.00236 0.03043 0.00000 0.02875 1.80695 A34 1.93371 0.00011 -0.02866 0.00000 -0.02998 1.90372 D1 -0.00978 -0.00070 0.00287 0.00000 0.00297 -0.00681 D2 -3.13346 -0.00122 -0.00445 0.00000 -0.00447 -3.13793 D3 3.12799 -0.00012 0.00243 0.00000 0.00250 3.13048 D4 0.00430 -0.00063 -0.00489 0.00000 -0.00494 -0.00064 D5 -0.01242 -0.00009 0.00602 0.00000 0.00608 -0.00634 D6 -3.13954 0.00026 -0.00122 0.00000 -0.00131 -3.14085 D7 3.13305 -0.00069 0.00645 0.00000 0.00653 3.13958 D8 0.00593 -0.00034 -0.00080 0.00000 -0.00086 0.00507 D9 0.02414 0.00070 -0.00938 0.00000 -0.00955 0.01459 D10 -3.03454 -0.00334 -0.04553 0.00000 -0.04565 -3.08020 D11 -3.13560 0.00124 -0.00193 0.00000 -0.00198 -3.13758 D12 0.08890 -0.00280 -0.03808 0.00000 -0.03809 0.05081 D13 -0.01642 -0.00009 0.00698 0.00000 0.00706 -0.00936 D14 3.05298 -0.00230 0.04403 0.00000 0.04373 3.09671 D15 3.04996 0.00334 0.03592 0.00000 0.03472 3.08468 D16 -0.16383 0.00113 0.07297 0.00000 0.07139 -0.09243 D17 2.03315 0.00072 -0.46298 0.00000 -0.46399 1.56916 D18 -2.15379 -0.00493 -0.42724 0.00000 -0.42656 -2.58035 D19 0.00794 -0.00174 -0.46451 0.00000 -0.46333 -0.45539 D20 -1.02959 -0.00274 -0.49486 0.00000 -0.49505 -1.52464 D21 1.06666 -0.00839 -0.45912 0.00000 -0.45763 0.60903 D22 -3.05480 -0.00520 -0.49639 0.00000 -0.49440 2.73399 D23 -0.00595 -0.00056 0.00216 0.00000 0.00228 -0.00367 D24 3.12840 -0.00044 0.00788 0.00000 0.00812 3.13653 D25 -3.06530 0.00149 -0.04280 0.00000 -0.04358 -3.10888 D26 0.06905 0.00161 -0.03708 0.00000 -0.03773 0.03132 D27 -3.03560 0.00419 0.21178 0.00000 0.21128 -2.82432 D28 -1.03538 0.00642 0.20369 0.00000 0.20194 -0.83344 D29 1.06662 0.00256 0.22615 0.00000 0.22620 1.29281 D30 0.02914 0.00194 0.25252 0.00000 0.25227 0.28141 D31 2.02936 0.00417 0.24443 0.00000 0.24293 2.27229 D32 -2.15183 0.00030 0.26689 0.00000 0.26719 -1.88464 D33 0.02023 0.00068 -0.00850 0.00000 -0.00866 0.01157 D34 -3.13565 0.00031 -0.00137 0.00000 -0.00139 -3.13704 D35 -3.11421 0.00057 -0.01415 0.00000 -0.01442 -3.12863 D36 0.01309 0.00020 -0.00702 0.00000 -0.00716 0.00594 D37 -0.72717 0.00462 0.49737 0.00000 0.49735 -0.22982 D38 -2.69775 0.00218 0.49700 0.00000 0.49635 -2.20140 D39 1.36917 0.00219 0.53901 0.00000 0.54049 1.90965 D40 -0.60142 -0.00025 0.53864 0.00000 0.53949 -0.06193 D41 -2.94770 0.00304 0.54049 0.00000 0.54008 -2.40762 D42 1.36490 0.00061 0.54012 0.00000 0.53908 1.90398 D43 1.29751 -0.00740 -0.07296 0.00000 -0.07028 1.22723 D44 -2.86485 -0.00483 -0.08739 0.00000 -0.08625 -2.95109 D45 -0.84031 -0.00299 -0.09087 0.00000 -0.09021 -0.93052 D46 -0.38769 -0.00044 -0.27228 0.00000 -0.27325 -0.66094 D47 1.45148 0.00495 -0.21652 0.00000 -0.21525 1.23623 Item Value Threshold Converged? Maximum Force 0.022605 0.000450 NO RMS Force 0.004263 0.000300 NO Maximum Displacement 1.255951 0.001800 NO RMS Displacement 0.270346 0.001200 NO Predicted change in Energy=-5.776482D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.027766 -1.034978 0.068692 2 6 0 -1.712272 -1.512176 0.083854 3 6 0 -0.630813 -0.624030 -0.048706 4 6 0 -0.887980 0.755119 -0.179223 5 6 0 -2.204571 1.226863 -0.187456 6 6 0 -3.276349 0.333995 -0.070713 7 1 0 1.020114 -1.357737 -1.171631 8 1 0 -3.854560 -1.737589 0.162110 9 1 0 -1.535075 -2.581517 0.189711 10 6 0 0.753247 -1.156776 -0.108980 11 6 0 0.275488 1.701656 -0.261466 12 1 0 -2.404973 2.294006 -0.283610 13 1 0 -4.296585 0.711753 -0.082595 14 1 0 0.004631 2.753186 -0.042997 15 8 0 1.198895 1.373242 0.787908 16 16 0 2.044645 -0.069858 0.620025 17 8 0 3.024855 0.072005 -0.462222 18 1 0 0.790626 1.664953 -1.240841 19 1 0 0.844600 -2.135246 0.402557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399454 0.000000 3 C 2.434757 1.405677 0.000000 4 C 2.800820 2.426787 1.408979 0.000000 5 C 2.420576 2.796123 2.433469 1.398578 0.000000 6 C 1.398326 2.424578 2.813744 2.427638 1.399840 7 H 4.245927 3.010984 2.127169 3.014939 4.248217 8 H 1.089026 2.155535 3.417162 3.889820 3.410665 9 H 2.152801 1.089080 2.169398 3.418769 3.885131 10 C 3.787144 2.498455 1.484276 2.520695 3.799550 11 C 4.302285 3.794621 2.505087 1.502116 2.526182 12 H 3.405014 3.886114 3.423121 2.163409 1.090046 13 H 2.164223 3.413538 3.901711 3.410250 2.157049 14 H 4.853668 4.599692 3.436482 2.192620 2.689070 15 O 4.917465 4.158873 2.834934 2.381694 3.543492 16 S 5.192762 4.059826 2.812896 3.149551 4.515456 17 O 6.175881 5.024759 3.744245 3.982087 5.362470 18 H 4.856400 4.255992 2.946374 2.184616 3.205112 19 H 4.039464 2.650921 2.159689 3.419724 4.577044 6 7 8 9 10 6 C 0.000000 7 H 4.746954 0.000000 8 H 2.163329 5.068096 0.000000 9 H 3.405887 3.143227 2.468398 0.000000 10 C 4.296686 1.113925 4.652174 2.712106 0.000000 11 C 3.810830 3.277614 5.391207 4.671966 2.902092 12 H 2.155519 5.084784 4.307403 4.975086 4.681105 13 H 1.087990 5.808276 2.500908 4.306474 5.384506 14 H 4.076528 4.382318 5.924735 5.557329 3.981531 15 O 4.673872 3.366007 5.967101 4.844848 2.721030 16 S 5.380818 2.432761 6.147490 4.394086 1.838626 17 O 6.318789 2.562502 7.140783 5.315935 2.606700 18 H 4.436320 3.032180 5.926493 5.048552 3.040504 19 H 4.827355 1.764481 4.722082 2.430497 1.107889 11 12 13 14 15 11 C 0.000000 12 H 2.745221 0.000000 13 H 4.681426 2.474293 0.000000 14 H 1.107614 2.464738 4.761247 0.000000 15 O 1.435870 3.870894 5.603181 2.005222 0.000000 16 S 2.654280 5.118937 6.427736 3.545537 1.681076 17 O 3.202356 5.869602 7.359136 4.060325 2.567134 18 H 1.107199 3.394680 5.303757 1.799130 2.089881 19 H 3.935305 5.536138 5.896826 4.980043 3.547324 16 17 18 19 16 S 0.000000 17 O 1.467036 0.000000 18 H 2.836363 2.852282 0.000000 19 H 2.398588 3.220762 4.140674 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 -3.021837 -0.897692 0.119687 2 6 0 -1.748463 -1.474891 0.057787 3 6 0 -0.608565 -0.669313 -0.108359 4 6 0 -0.763166 0.728541 -0.193947 5 6 0 -2.037724 1.300203 -0.125200 6 6 0 -3.169115 0.489599 0.024558 7 1 0 0.923864 -1.497355 -1.329362 8 1 0 -3.895536 -1.536886 0.238250 9 1 0 -1.650473 -2.557153 0.129916 10 6 0 0.725105 -1.305120 -0.250302 11 6 0 0.465385 1.584655 -0.312622 12 1 0 -2.158525 2.381797 -0.186526 13 1 0 -4.156091 0.944891 0.072620 14 1 0 0.288388 2.647645 -0.056629 15 8 0 1.409858 1.158084 0.681224 16 16 0 2.131159 -0.340753 0.437850 17 8 0 3.066093 -0.245643 -0.688670 18 1 0 0.928222 1.534797 -1.317205 19 1 0 0.764289 -2.301122 0.233292 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4328901 0.6884118 0.5701158 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 341.4721619587 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000135 0.001794 -0.001703 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.010469 -0.005420 0.007397 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.784955982948E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9977 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 0.002624211 -0.000124065 -0.000064931 2 6 -0.001887844 0.000897860 0.000076414 3 6 -0.001972921 -0.001520245 -0.000165116 4 6 0.001291194 -0.000289335 -0.000401704 5 6 -0.002487272 -0.000685193 0.000242741 6 6 0.002289757 0.000783943 0.000002415 7 1 0.000373062 -0.000040486 0.000089389 8 1 -0.000267121 0.000497931 0.000127228 9 1 0.000485139 0.000612378 -0.000031365 10 6 0.001065082 -0.002253059 0.000049853 11 6 -0.001333634 0.002277916 0.001435069 12 1 0.000585965 -0.000229426 0.000007824 13 1 -0.000189035 -0.000537006 -0.000082127 14 1 -0.000146425 0.000130237 0.000496874 15 8 0.000848514 0.000183060 -0.002546682 16 16 -0.000218226 0.000218743 0.001513295 17 8 -0.000252870 -0.000127525 0.000298815 18 1 -0.000163170 0.000078005 -0.000421032 19 1 -0.000644407 0.000126268 -0.000626960 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624211 RMS 0.001027464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002446946 RMS 0.000668289 Search for a local minimum. Step number 35 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 35 ITU= 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00069 0.00455 0.01105 0.01546 0.01810 Eigenvalues --- 0.02026 0.02050 0.02075 0.02130 0.02160 Eigenvalues --- 0.02312 0.03617 0.03833 0.04652 0.06057 Eigenvalues --- 0.07067 0.07754 0.10307 0.11518 0.11730 Eigenvalues --- 0.12514 0.13562 0.15744 0.15996 0.16002 Eigenvalues --- 0.16513 0.18050 0.21442 0.21793 0.22006 Eigenvalues --- 0.22758 0.23413 0.24665 0.25841 0.30433 Eigenvalues --- 0.31857 0.32664 0.33793 0.34464 0.34876 Eigenvalues --- 0.35014 0.35135 0.35860 0.38304 0.41288 Eigenvalues --- 0.43908 0.45921 0.49686 0.52460 0.62554 Eigenvalues --- 0.75214 RFO step: Lambda=-5.86169955D-04 EMin= 6.94203249D-04 Quartic linear search produced a step of -0.18176. Iteration 1 RMS(Cart)= 0.04558351 RMS(Int)= 0.00122379 Iteration 2 RMS(Cart)= 0.00143220 RMS(Int)= 0.00026303 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00026302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00245 -0.00025 -0.02917 -0.02945 2.61514 R2 2.64245 -0.00085 -0.00013 0.01504 0.01483 2.65728 R3 2.05796 -0.00011 0.00003 -0.00237 -0.00234 2.05562 R4 2.65635 -0.00143 0.00064 -0.00415 -0.00346 2.65289 R5 2.05806 -0.00053 0.00005 -0.00419 -0.00415 2.05392 R6 2.66258 0.00131 0.00052 -0.03116 -0.03059 2.63199 R7 2.80487 0.00107 0.00085 0.00361 0.00441 2.80928 R8 2.64293 -0.00006 0.00041 0.02309 0.02351 2.66644 R9 2.83859 -0.00009 -0.00032 0.01014 0.00985 2.84844 R10 2.64531 -0.00226 -0.00031 -0.02611 -0.02648 2.61883 R11 2.05989 -0.00033 0.00002 -0.00194 -0.00192 2.05796 R12 2.05600 -0.00001 0.00002 0.00008 0.00011 2.05611 R13 2.10501 0.00001 -0.00002 -0.00173 -0.00175 2.10327 R14 3.47450 0.00102 -0.00071 0.00476 0.00394 3.47844 R15 2.09361 -0.00045 0.00004 0.00479 0.00482 2.09843 R16 2.09309 0.00026 -0.00007 0.01917 0.01910 2.11219 R17 2.71340 -0.00051 -0.00084 0.00234 0.00166 2.71506 R18 2.09230 0.00029 0.00043 -0.00754 -0.00711 2.08519 R19 3.17677 0.00067 -0.00011 -0.01586 -0.01595 3.16083 R20 2.77230 -0.00040 -0.00052 0.03512 0.03461 2.80690 A1 2.09673 0.00059 -0.00017 0.00158 0.00137 2.09810 A2 2.08602 0.00026 0.00030 0.01159 0.01191 2.09793 A3 2.10043 -0.00085 -0.00013 -0.01316 -0.01327 2.08716 A4 2.10218 -0.00003 0.00069 -0.00657 -0.00580 2.09638 A5 2.08151 0.00061 -0.00024 0.02427 0.02395 2.10547 A6 2.09944 -0.00058 -0.00044 -0.01781 -0.01832 2.08113 A7 2.07918 -0.00022 -0.00065 0.01557 0.01481 2.09399 A8 2.08800 -0.00034 -0.00275 -0.01881 -0.02204 2.06597 A9 2.11503 0.00058 0.00347 0.00182 0.00540 2.12043 A10 2.09732 -0.00040 -0.00030 -0.00802 -0.00846 2.08886 A11 2.07202 0.00126 0.00341 0.03382 0.03744 2.10945 A12 2.11330 -0.00086 -0.00306 -0.02497 -0.02844 2.08485 A13 2.10032 -0.00038 0.00060 -0.00479 -0.00420 2.09613 A14 2.09879 -0.00036 -0.00045 -0.01112 -0.01161 2.08719 A15 2.08407 0.00074 -0.00014 0.01590 0.01572 2.09979 A16 2.09053 0.00044 -0.00016 0.00215 0.00191 2.09244 A17 2.10332 -0.00079 -0.00010 -0.01569 -0.01575 2.08757 A18 2.08931 0.00035 0.00026 0.01354 0.01384 2.10315 A19 1.90381 0.00101 0.00050 0.00453 0.00497 1.90877 A20 2.01160 -0.00157 0.00158 -0.01861 -0.01633 1.99527 A21 1.95534 -0.00032 -0.00169 -0.04015 -0.04191 1.91343 A22 1.89296 0.00004 -0.00012 0.01942 0.01873 1.91170 A23 1.83525 -0.00031 0.00093 -0.02229 -0.02221 1.81304 A24 1.85575 0.00124 -0.00126 0.05843 0.05704 1.91279 A25 1.98015 0.00078 -0.00076 0.00653 0.00539 1.98555 A26 1.89017 -0.00129 0.00180 -0.03173 -0.03007 1.86010 A27 1.96916 -0.00046 -0.00048 -0.00253 -0.00256 1.96660 A28 1.80313 0.00056 -0.00069 -0.00270 -0.00355 1.79958 A29 1.89623 0.00008 0.00031 -0.00056 -0.00031 1.89592 A30 1.91736 0.00042 -0.00017 0.03231 0.03226 1.94962 A31 2.03409 0.00180 0.00060 0.03085 0.03195 2.06604 A32 1.76573 0.00058 0.00153 -0.00044 0.00138 1.76711 A33 1.80695 -0.00041 0.00173 -0.04636 -0.04512 1.76182 A34 1.90372 -0.00022 -0.00111 -0.00980 -0.01141 1.89232 D1 -0.00681 -0.00002 0.00012 0.01368 0.01376 0.00694 D2 -3.13793 -0.00019 -0.00021 0.02576 0.02575 -3.11219 D3 3.13048 0.00010 0.00010 0.01725 0.01731 -3.13539 D4 -0.00064 -0.00007 -0.00022 0.02934 0.02930 0.02867 D5 -0.00634 -0.00002 0.00027 -0.01559 -0.01533 -0.02167 D6 -3.14085 -0.00002 -0.00004 -0.01508 -0.01507 3.12726 D7 3.13958 -0.00014 0.00029 -0.01926 -0.01893 3.12066 D8 0.00507 -0.00014 -0.00003 -0.01875 -0.01867 -0.01360 D9 0.01459 -0.00001 -0.00041 0.00526 0.00501 0.01961 D10 -3.08020 -0.00052 -0.00212 0.03936 0.03736 -3.04283 D11 -3.13758 0.00017 -0.00008 -0.00670 -0.00656 3.13905 D12 0.05081 -0.00034 -0.00179 0.02741 0.02579 0.07661 D13 -0.00936 0.00006 0.00031 -0.02215 -0.02187 -0.03123 D14 3.09671 -0.00011 0.00212 0.00358 0.00591 3.10262 D15 3.08468 0.00056 0.00191 -0.05736 -0.05600 3.02868 D16 -0.09243 0.00038 0.00372 -0.03164 -0.02822 -0.12065 D17 1.56916 0.00036 -0.02158 -0.02943 -0.05099 1.51818 D18 -2.58035 0.00009 -0.02020 -0.01358 -0.03420 -2.61455 D19 -0.45539 0.00030 -0.02205 0.01846 -0.00366 -0.45905 D20 -1.52464 -0.00014 -0.02322 0.00504 -0.01837 -1.54301 D21 0.60903 -0.00041 -0.02185 0.02088 -0.00158 0.60745 D22 2.73399 -0.00020 -0.02369 0.05293 0.02896 2.76295 D23 -0.00367 -0.00009 0.00008 0.02030 0.02019 0.01653 D24 3.13653 -0.00005 0.00033 0.00790 0.00804 -3.13861 D25 -3.10888 0.00004 -0.00187 -0.00727 -0.00855 -3.11743 D26 0.03132 0.00009 -0.00162 -0.01967 -0.02070 0.01061 D27 -2.82432 0.00050 0.01004 0.06488 0.07497 -2.74935 D28 -0.83344 0.00082 0.00989 0.04545 0.05510 -0.77834 D29 1.29281 0.00014 0.01062 0.06244 0.07314 1.36595 D30 0.28141 0.00034 0.01191 0.09122 0.10311 0.38452 D31 2.27229 0.00065 0.01176 0.07179 0.08323 2.35553 D32 -1.88464 -0.00002 0.01249 0.08879 0.10128 -1.78337 D33 0.01157 0.00007 -0.00037 -0.00139 -0.00171 0.00987 D34 -3.13704 0.00007 -0.00006 -0.00201 -0.00209 -3.13913 D35 -3.12863 0.00003 -0.00062 0.01093 0.01055 -3.11808 D36 0.00594 0.00002 -0.00031 0.01031 0.01017 0.01611 D37 -0.22982 -0.00054 0.02338 -0.00705 0.01621 -0.21361 D38 -2.20140 -0.00038 0.02348 0.01831 0.04162 -2.15978 D39 1.90965 -0.00029 0.02506 0.00090 0.02562 1.93527 D40 -0.06193 -0.00012 0.02516 0.02627 0.05102 -0.01091 D41 -2.40762 -0.00002 0.02548 0.01243 0.03816 -2.36945 D42 1.90398 0.00015 0.02557 0.03780 0.06357 1.96755 D43 1.22723 -0.00151 -0.00392 -0.02622 -0.02973 1.19749 D44 -2.95109 -0.00093 -0.00432 -0.03502 -0.03905 -2.99014 D45 -0.93052 -0.00037 -0.00439 -0.02293 -0.02687 -0.95740 D46 -0.66094 0.00051 -0.01262 -0.00930 -0.02138 -0.68232 D47 1.23623 0.00023 -0.01041 -0.06401 -0.07406 1.16216 Item Value Threshold Converged? Maximum Force 0.002447 0.000450 NO RMS Force 0.000668 0.000300 NO Maximum Displacement 0.188694 0.001800 NO RMS Displacement 0.045995 0.001200 NO Predicted change in Energy=-3.257937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001883 -1.039121 0.067657 2 6 0 -1.700836 -1.508905 0.108627 3 6 0 -0.625126 -0.615283 -0.014166 4 6 0 -0.866485 0.749286 -0.154037 5 6 0 -2.194874 1.221822 -0.209504 6 6 0 -3.253441 0.333500 -0.105401 7 1 0 0.992324 -1.409989 -1.153613 8 1 0 -3.836411 -1.729549 0.168450 9 1 0 -1.498797 -2.571560 0.214769 10 6 0 0.750758 -1.172666 -0.093379 11 6 0 0.273717 1.731658 -0.237238 12 1 0 -2.381788 2.288807 -0.321697 13 1 0 -4.280318 0.690448 -0.149627 14 1 0 -0.008899 2.774886 0.047556 15 8 0 1.212185 1.357865 0.784430 16 16 0 2.054247 -0.076067 0.604197 17 8 0 2.964328 0.057439 -0.562074 18 1 0 0.744162 1.753882 -1.235117 19 1 0 0.783295 -2.159580 0.414581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383871 0.000000 3 C 2.415638 1.403849 0.000000 4 C 2.794186 2.421686 1.392791 0.000000 5 C 2.416598 2.793233 2.424298 1.411022 0.000000 6 C 1.406172 2.418853 2.795810 2.423386 1.385828 7 H 4.193177 2.975927 2.132144 3.019403 4.239811 8 H 1.087790 2.147777 3.404011 3.881891 3.398247 9 H 2.151575 1.086886 2.154700 3.400567 3.879984 10 C 3.758468 2.482776 1.486609 2.512580 3.797869 11 C 4.301132 3.810476 2.523056 1.507328 2.520842 12 H 3.407524 3.882202 3.407958 2.166651 1.089028 13 H 2.161717 3.399644 3.883776 3.414343 2.152910 14 H 4.848196 4.606218 3.446272 2.208879 2.693803 15 O 4.900783 4.142556 2.811900 2.360500 3.551685 16 S 5.174920 4.049600 2.802171 3.128387 4.516819 17 O 6.098744 4.966591 3.692822 3.914113 5.300704 18 H 4.850870 4.292952 2.996433 2.184521 3.157990 19 H 3.962746 2.586096 2.133618 3.392139 4.548940 6 7 8 9 10 6 C 0.000000 7 H 4.707974 0.000000 8 H 2.161254 5.016637 0.000000 9 H 3.408909 3.070407 2.485069 0.000000 10 C 4.278118 1.113001 4.628260 2.666900 0.000000 11 C 3.796455 3.350535 5.388663 4.675874 2.946754 12 H 2.151694 5.075215 4.301553 4.968968 4.674053 13 H 1.088046 5.763730 2.480849 4.302365 5.365267 14 H 4.063350 4.467486 5.912224 5.552679 4.022451 15 O 4.667220 3.386055 5.949780 4.807736 2.717913 16 S 5.370552 2.448862 6.133818 4.359273 1.840713 17 O 6.240626 2.528253 7.069444 5.237806 2.575408 18 H 4.390281 3.174635 5.923338 5.083550 3.141384 19 H 4.772952 1.750661 4.646202 2.327573 1.110442 11 12 13 14 15 11 C 0.000000 12 H 2.714638 0.000000 13 H 4.672369 2.487725 0.000000 14 H 1.117723 2.450148 4.756972 0.000000 15 O 1.436750 3.873863 5.611195 2.010467 0.000000 16 S 2.673232 5.111587 6.425147 3.562914 1.672637 17 O 3.185579 5.798082 7.283936 4.073850 2.564018 18 H 1.103437 3.300310 5.249245 1.804107 2.110556 19 H 3.978225 5.508903 5.837908 5.011111 3.562746 16 17 18 19 16 S 0.000000 17 O 1.485349 0.000000 18 H 2.906564 2.874029 0.000000 19 H 2.447918 3.259745 4.247143 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 -2.999247 -0.902088 0.109509 2 6 0 -1.738166 -1.471044 0.076908 3 6 0 -0.602702 -0.658958 -0.071514 4 6 0 -0.743125 0.723733 -0.162697 5 6 0 -2.031867 1.297970 -0.143222 6 6 0 -3.150675 0.490430 -0.014119 7 1 0 0.895809 -1.539575 -1.306430 8 1 0 -3.879665 -1.529440 0.230253 9 1 0 -1.614911 -2.548802 0.144482 10 6 0 0.720762 -1.317238 -0.230002 11 6 0 0.465236 1.618114 -0.272173 12 1 0 -2.139991 2.379073 -0.217426 13 1 0 -4.147613 0.926065 -0.000638 14 1 0 0.277575 2.670635 0.053847 15 8 0 1.416214 1.142350 0.694026 16 16 0 2.135312 -0.345553 0.435658 17 8 0 3.000332 -0.246190 -0.767725 18 1 0 0.891205 1.635013 -1.289934 19 1 0 0.698933 -2.318924 0.248777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4007415 0.6969865 0.5759870 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 341.9463220835 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001917 -0.001339 0.000401 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.769634534840E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 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 -0.007210559 0.002464900 0.000199500 2 6 -0.000129104 -0.004847940 0.000637787 3 6 0.009853217 -0.002596378 -0.004018745 4 6 -0.006572884 0.014106905 -0.004988975 5 6 0.006268623 0.002260278 0.001753152 6 6 -0.003972984 -0.003701312 0.000988065 7 1 0.001650966 0.002132971 -0.000126749 8 1 -0.000925944 -0.000546568 -0.000289683 9 1 -0.001135495 -0.001533233 0.000762910 10 6 -0.002485780 -0.004418284 0.005507466 11 6 -0.004704204 -0.001715327 0.006521483 12 1 -0.000090441 0.000083187 -0.000460469 13 1 -0.000318082 0.000233721 -0.000126348 14 1 0.000867849 -0.004935190 -0.000546672 15 8 0.002472737 0.005026851 -0.001678751 16 16 0.004738189 -0.002699715 -0.017508581 17 8 -0.005246047 -0.000332821 0.012497287 18 1 0.002454998 -0.000992254 0.000207879 19 1 0.004484944 0.002010210 0.000669445 ------------------------------------------------------------------- Cartesian Forces: Max 0.017508581 RMS 0.004766855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013056861 RMS 0.002694031 Search for a local minimum. Step number 36 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 36 35 DE= 1.53D-03 DEPred=-3.26D-04 R=-4.70D+00 Trust test=-4.70D+00 RLast= 3.15D-01 DXMaxT set to 2.67D-01 ITU= -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85899. Iteration 1 RMS(Cart)= 0.03975195 RMS(Int)= 0.00090469 Iteration 2 RMS(Cart)= 0.00103403 RMS(Int)= 0.00002932 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00002932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61514 0.00794 0.02529 0.00000 0.02530 2.64043 R2 2.65728 0.00006 -0.01274 0.00000 -0.01273 2.64455 R3 2.05562 0.00103 0.00201 0.00000 0.00201 2.05763 R4 2.65289 0.00974 0.00297 0.00000 0.00296 2.65585 R5 2.05392 0.00136 0.00356 0.00000 0.00356 2.05748 R6 2.63199 0.00923 0.02628 0.00000 0.02628 2.65827 R7 2.80928 0.00387 -0.00379 0.00000 -0.00377 2.80551 R8 2.66644 -0.00187 -0.02020 0.00000 -0.02020 2.64625 R9 2.84844 -0.00242 -0.00846 0.00000 -0.00847 2.83997 R10 2.61883 0.00599 0.02275 0.00000 0.02275 2.64159 R11 2.05796 0.00014 0.00165 0.00000 0.00165 2.05962 R12 2.05611 0.00038 -0.00009 0.00000 -0.00009 2.05602 R13 2.10327 0.00002 0.00150 0.00000 0.00150 2.10477 R14 3.47844 -0.00238 -0.00339 0.00000 -0.00337 3.47508 R15 2.09843 -0.00135 -0.00414 0.00000 -0.00414 2.09429 R16 2.11219 -0.00496 -0.01641 0.00000 -0.01641 2.09578 R17 2.71506 -0.00160 -0.00143 0.00000 -0.00146 2.71361 R18 2.08519 0.00084 0.00611 0.00000 0.00611 2.09130 R19 3.16083 0.00123 0.01370 0.00000 0.01369 3.17452 R20 2.80690 -0.01306 -0.02973 0.00000 -0.02973 2.77718 A1 2.09810 -0.00016 -0.00118 0.00000 -0.00117 2.09692 A2 2.09793 0.00029 -0.01023 0.00000 -0.01023 2.08770 A3 2.08716 -0.00013 0.01140 0.00000 0.01140 2.09856 A4 2.09638 -0.00007 0.00498 0.00000 0.00498 2.10136 A5 2.10547 -0.00142 -0.02057 0.00000 -0.02057 2.08490 A6 2.08113 0.00149 0.01574 0.00000 0.01574 2.09687 A7 2.09399 -0.00356 -0.01272 0.00000 -0.01272 2.08127 A8 2.06597 0.00417 0.01893 0.00000 0.01896 2.08492 A9 2.12043 -0.00056 -0.00464 0.00000 -0.00461 2.11582 A10 2.08886 0.00159 0.00727 0.00000 0.00728 2.09614 A11 2.10945 -0.00365 -0.03216 0.00000 -0.03216 2.07729 A12 2.08485 0.00204 0.02443 0.00000 0.02446 2.10931 A13 2.09613 0.00132 0.00360 0.00000 0.00361 2.09974 A14 2.08719 -0.00059 0.00997 0.00000 0.00997 2.09716 A15 2.09979 -0.00073 -0.01351 0.00000 -0.01351 2.08629 A16 2.09244 0.00086 -0.00164 0.00000 -0.00163 2.09081 A17 2.08757 -0.00030 0.01353 0.00000 0.01353 2.10109 A18 2.10315 -0.00056 -0.01189 0.00000 -0.01189 2.09126 A19 1.90877 0.00019 -0.00427 0.00000 -0.00427 1.90450 A20 1.99527 0.00101 0.01403 0.00000 0.01400 2.00927 A21 1.91343 0.00375 0.03600 0.00000 0.03599 1.94943 A22 1.91170 -0.00282 -0.01609 0.00000 -0.01604 1.89566 A23 1.81304 0.00095 0.01907 0.00000 0.01918 1.83223 A24 1.91279 -0.00310 -0.04900 0.00000 -0.04900 1.86379 A25 1.98555 -0.00168 -0.00463 0.00000 -0.00460 1.98095 A26 1.86010 0.00454 0.02583 0.00000 0.02586 1.88597 A27 1.96660 0.00048 0.00220 0.00000 0.00215 1.96875 A28 1.79958 -0.00136 0.00305 0.00000 0.00306 1.80264 A29 1.89592 0.00104 0.00026 0.00000 0.00027 1.89619 A30 1.94962 -0.00331 -0.02771 0.00000 -0.02773 1.92189 A31 2.06604 -0.00130 -0.02744 0.00000 -0.02748 2.03856 A32 1.76711 0.00111 -0.00119 0.00000 -0.00117 1.76595 A33 1.76182 0.00429 0.03876 0.00000 0.03881 1.80064 A34 1.89232 -0.00015 0.00980 0.00000 0.00985 1.90217 D1 0.00694 -0.00026 -0.01182 0.00000 -0.01181 -0.00487 D2 -3.11219 -0.00040 -0.02212 0.00000 -0.02214 -3.13433 D3 -3.13539 -0.00027 -0.01487 0.00000 -0.01487 3.13293 D4 0.02867 -0.00042 -0.02517 0.00000 -0.02520 0.00347 D5 -0.02167 -0.00008 0.01317 0.00000 0.01317 -0.00850 D6 3.12726 0.00003 0.01295 0.00000 0.01294 3.14020 D7 3.12066 -0.00007 0.01626 0.00000 0.01625 3.13691 D8 -0.01360 0.00004 0.01604 0.00000 0.01602 0.00242 D9 0.01961 0.00037 -0.00431 0.00000 -0.00433 0.01528 D10 -3.04283 -0.00037 -0.03209 0.00000 -0.03211 -3.07494 D11 3.13905 0.00047 0.00563 0.00000 0.00560 -3.13853 D12 0.07661 -0.00026 -0.02216 0.00000 -0.02218 0.05443 D13 -0.03123 -0.00024 0.01879 0.00000 0.01879 -0.01244 D14 3.10262 -0.00142 -0.00508 0.00000 -0.00510 3.09752 D15 3.02868 0.00073 0.04810 0.00000 0.04816 3.07685 D16 -0.12065 -0.00045 0.02424 0.00000 0.02427 -0.09639 D17 1.51818 0.00147 0.04380 0.00000 0.04379 1.56197 D18 -2.61455 -0.00135 0.02938 0.00000 0.02943 -2.58512 D19 -0.45905 -0.00177 0.00314 0.00000 0.00315 -0.45589 D20 -1.54301 0.00086 0.01578 0.00000 0.01580 -1.52721 D21 0.60745 -0.00196 0.00136 0.00000 0.00144 0.60889 D22 2.76295 -0.00238 -0.02488 0.00000 -0.02484 2.73812 D23 0.01653 -0.00001 -0.01734 0.00000 -0.01732 -0.00080 D24 -3.13861 -0.00001 -0.00691 0.00000 -0.00689 3.13769 D25 -3.11743 0.00119 0.00735 0.00000 0.00727 -3.11016 D26 0.01061 0.00118 0.01778 0.00000 0.01771 0.02832 D27 -2.74935 0.00038 -0.06440 0.00000 -0.06441 -2.81376 D28 -0.77834 0.00063 -0.04733 0.00000 -0.04731 -0.82565 D29 1.36595 -0.00007 -0.06283 0.00000 -0.06283 1.30312 D30 0.38452 -0.00080 -0.08857 0.00000 -0.08857 0.29595 D31 2.35553 -0.00055 -0.07150 0.00000 -0.07147 2.28406 D32 -1.78337 -0.00126 -0.08700 0.00000 -0.08699 -1.87036 D33 0.00987 0.00023 0.00147 0.00000 0.00146 0.01132 D34 -3.13913 0.00012 0.00179 0.00000 0.00179 -3.13733 D35 -3.11808 0.00023 -0.00906 0.00000 -0.00909 -3.12718 D36 0.01611 0.00012 -0.00874 0.00000 -0.00876 0.00735 D37 -0.21361 0.00202 -0.01393 0.00000 -0.01391 -0.22752 D38 -2.15978 0.00061 -0.03575 0.00000 -0.03573 -2.19552 D39 1.93527 0.00082 -0.02200 0.00000 -0.02195 1.91332 D40 -0.01091 -0.00058 -0.04383 0.00000 -0.04377 -0.05468 D41 -2.36945 -0.00125 -0.03278 0.00000 -0.03282 -2.40227 D42 1.96755 -0.00265 -0.05461 0.00000 -0.05464 1.91292 D43 1.19749 0.00109 0.02554 0.00000 0.02550 1.22300 D44 -2.99014 0.00054 0.03354 0.00000 0.03351 -2.95663 D45 -0.95740 -0.00051 0.02308 0.00000 0.02303 -0.93437 D46 -0.68232 -0.00007 0.01836 0.00000 0.01829 -0.66403 D47 1.16216 0.00504 0.06362 0.00000 0.06358 1.22575 Item Value Threshold Converged? Maximum Force 0.013057 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.162149 0.001800 NO RMS Displacement 0.039562 0.001200 NO Predicted change in Energy=-5.104558D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024182 -1.035569 0.068571 2 6 0 -1.710699 -1.511738 0.087347 3 6 0 -0.630045 -0.622825 -0.043865 4 6 0 -0.884969 0.754282 -0.175744 5 6 0 -2.203308 1.226188 -0.190534 6 6 0 -3.273236 0.333964 -0.075550 7 1 0 1.016281 -1.365194 -1.169186 8 1 0 -3.852053 -1.736488 0.163117 9 1 0 -1.529995 -2.580177 0.193198 10 6 0 0.752911 -1.159060 -0.106791 11 6 0 0.275283 1.705901 -0.258089 12 1 0 -2.401829 2.293324 -0.289004 13 1 0 -4.294482 0.708833 -0.091975 14 1 0 0.002600 2.756475 -0.030258 15 8 0 1.200717 1.371016 0.787596 16 16 0 2.045984 -0.070769 0.617952 17 8 0 3.016869 0.070090 -0.476268 18 1 0 0.784318 1.677564 -1.240330 19 1 0 0.835992 -2.138944 0.404228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397257 0.000000 3 C 2.432055 1.405417 0.000000 4 C 2.799908 2.426086 1.406698 0.000000 5 C 2.420023 2.795733 2.432184 1.400333 0.000000 6 C 1.399435 2.423773 2.811211 2.427040 1.397867 7 H 4.238636 3.006122 2.127875 3.015602 4.247208 8 H 1.088852 2.154448 3.415322 3.888746 3.408941 9 H 2.152659 1.088770 2.167334 3.416254 3.884459 10 C 3.783178 2.496287 1.484613 2.519580 3.799428 11 C 4.302189 3.796927 2.507683 1.502846 2.525491 12 H 3.405394 3.885589 3.421000 2.163873 1.089902 13 H 2.163880 3.411602 3.899196 3.410845 2.156474 14 H 4.852913 4.600747 3.438036 2.194932 2.689516 15 O 4.915121 4.156557 2.831681 2.378755 3.544729 16 S 5.190302 4.058399 2.811387 3.146610 4.515776 17 O 6.165519 5.016946 3.737257 3.972754 5.354294 18 H 4.855819 4.261394 2.953597 2.184562 3.198706 19 H 4.028777 2.641863 2.156078 3.415967 4.573314 6 7 8 9 10 6 C 0.000000 7 H 4.741639 0.000000 8 H 2.163045 5.060984 0.000000 9 H 3.406367 3.133017 2.470763 0.000000 10 C 4.294178 1.113795 4.648867 2.705777 0.000000 11 C 3.808874 3.287978 5.390952 4.672597 2.908440 12 H 2.154995 5.083597 4.306617 4.974297 4.680229 13 H 1.087998 5.802257 2.498081 4.305961 5.381954 14 H 4.074520 4.394640 5.923045 5.556855 3.987510 15 O 4.672982 3.368956 5.964649 4.839631 2.720615 16 S 5.379485 2.435095 6.145595 4.389211 1.838931 17 O 6.308378 2.557837 7.131243 5.305288 2.602466 18 H 4.430092 3.052416 5.926326 5.053653 3.054887 19 H 4.819877 1.762620 4.711461 2.416012 1.108249 11 12 13 14 15 11 C 0.000000 12 H 2.740977 0.000000 13 H 4.680224 2.476200 0.000000 14 H 1.109040 2.462263 4.760416 0.000000 15 O 1.435978 3.871442 5.604405 2.005958 0.000000 16 S 2.656951 5.118062 6.427542 3.548085 1.679881 17 O 3.199965 5.860046 7.349254 4.062193 2.566743 18 H 1.106669 3.381673 5.296354 1.799835 2.092808 19 H 3.941560 5.532546 5.888788 4.984822 3.549623 16 17 18 19 16 S 0.000000 17 O 1.469618 0.000000 18 H 2.846346 2.855179 0.000000 19 H 2.405641 3.226660 4.156077 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 -3.018728 -0.898352 0.118186 2 6 0 -1.747043 -1.474377 0.060383 3 6 0 -0.607769 -0.667859 -0.103263 4 6 0 -0.760379 0.727866 -0.189643 5 6 0 -2.037042 1.299905 -0.127720 6 6 0 -3.166668 0.489710 0.019112 7 1 0 0.919998 -1.503334 -1.326275 8 1 0 -3.893349 -1.535919 0.237116 9 1 0 -1.645480 -2.556046 0.131777 10 6 0 0.724510 -1.306842 -0.247519 11 6 0 0.465388 1.589422 -0.306966 12 1 0 -2.156097 2.381442 -0.190889 13 1 0 -4.155141 0.942251 0.062341 14 1 0 0.286754 2.651184 -0.041035 15 8 0 1.410671 1.155811 0.683214 16 16 0 2.131713 -0.341454 0.437661 17 8 0 3.057326 -0.245600 -0.699806 18 1 0 0.923218 1.549054 -1.313682 19 1 0 0.755102 -2.303884 0.235377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4284571 0.6895651 0.5708958 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 341.5339746735 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000290 -0.000172 0.000050 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001626 0.001167 -0.000351 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.785376288997E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9977 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 0.001317899 0.000234703 -0.000000989 2 6 -0.001703855 0.000116841 0.000141091 3 6 -0.000302408 -0.001599171 -0.000732485 4 6 0.000172168 0.001670508 -0.001017226 5 6 -0.001253156 -0.000336769 0.000428485 6 6 0.001463665 0.000179240 0.000143974 7 1 0.000549960 0.000269563 0.000074926 8 1 -0.000358110 0.000352229 0.000066455 9 1 0.000254736 0.000318720 0.000077330 10 6 0.000561750 -0.002562827 0.000808441 11 6 -0.001831630 0.001739110 0.002128960 12 1 0.000489450 -0.000186924 -0.000052437 13 1 -0.000204679 -0.000428231 -0.000083629 14 1 -0.000008597 -0.000602424 0.000381093 15 8 0.001061865 0.000841516 -0.002452774 16 16 0.000632666 -0.000178577 -0.001167057 17 8 -0.001120283 -0.000188932 0.002013533 18 1 0.000212601 -0.000080512 -0.000305382 19 1 0.000065959 0.000441937 -0.000452311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002562827 RMS 0.000951900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329197 RMS 0.000579207 Search for a local minimum. Step number 37 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 36 35 37 ITU= 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.00862 0.01191 0.01663 0.02007 Eigenvalues --- 0.02041 0.02074 0.02110 0.02133 0.02165 Eigenvalues --- 0.02327 0.03623 0.04553 0.05646 0.06844 Eigenvalues --- 0.07127 0.09662 0.10560 0.11315 0.12248 Eigenvalues --- 0.12972 0.13511 0.15926 0.15996 0.16003 Eigenvalues --- 0.16832 0.18065 0.21627 0.22006 0.22677 Eigenvalues --- 0.22858 0.23672 0.24619 0.25693 0.31212 Eigenvalues --- 0.31970 0.32637 0.33751 0.34485 0.34876 Eigenvalues --- 0.35014 0.35118 0.35524 0.38429 0.41494 Eigenvalues --- 0.43847 0.45872 0.47876 0.52810 0.63927 Eigenvalues --- 0.79497 RFO step: Lambda=-2.75152456D-04 EMin= 8.17216742D-04 Quartic linear search produced a step of -0.00032. Iteration 1 RMS(Cart)= 0.01715448 RMS(Int)= 0.00030235 Iteration 2 RMS(Cart)= 0.00032807 RMS(Int)= 0.00007612 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64043 -0.00107 0.00000 0.00003 0.00004 2.64047 R2 2.64455 -0.00074 0.00000 -0.00237 -0.00236 2.64219 R3 2.05763 0.00005 0.00000 0.00009 0.00009 2.05772 R4 2.65585 0.00013 0.00000 -0.00192 -0.00193 2.65393 R5 2.05748 -0.00026 0.00000 -0.00036 -0.00036 2.05712 R6 2.65827 0.00233 0.00000 0.00363 0.00367 2.66194 R7 2.80551 0.00142 0.00000 0.00000 0.00004 2.80555 R8 2.64625 -0.00036 0.00000 -0.00119 -0.00121 2.64504 R9 2.83997 -0.00042 0.00000 -0.00208 -0.00207 2.83790 R10 2.64159 -0.00117 0.00000 -0.00009 -0.00008 2.64151 R11 2.05962 -0.00027 0.00000 -0.00032 -0.00032 2.05929 R12 2.05602 0.00005 0.00000 0.00010 0.00010 2.05612 R13 2.10477 0.00001 0.00000 -0.00057 -0.00057 2.10420 R14 3.47508 0.00049 0.00000 0.00290 0.00290 3.47797 R15 2.09429 -0.00059 0.00000 -0.00247 -0.00247 2.09181 R16 2.09578 -0.00049 0.00000 -0.00014 -0.00014 2.09564 R17 2.71361 -0.00068 0.00000 -0.00097 -0.00101 2.71260 R18 2.09130 0.00037 0.00000 0.00000 0.00000 2.09130 R19 3.17452 0.00074 0.00000 -0.00466 -0.00472 3.16980 R20 2.77718 -0.00226 0.00000 -0.00115 -0.00115 2.77603 A1 2.09692 0.00048 0.00000 0.00034 0.00036 2.09728 A2 2.08770 0.00027 0.00000 0.00005 0.00004 2.08774 A3 2.09856 -0.00075 0.00000 -0.00039 -0.00039 2.09816 A4 2.10136 -0.00004 0.00000 0.00011 0.00009 2.10145 A5 2.08490 0.00033 0.00000 0.00036 0.00037 2.08527 A6 2.09687 -0.00029 0.00000 -0.00045 -0.00044 2.09642 A7 2.08127 -0.00068 0.00000 -0.00027 -0.00027 2.08100 A8 2.08492 0.00029 0.00000 0.00125 0.00132 2.08624 A9 2.11582 0.00041 0.00000 -0.00059 -0.00070 2.11512 A10 2.09614 -0.00012 0.00000 -0.00083 -0.00081 2.09533 A11 2.07729 0.00058 0.00000 0.00374 0.00361 2.08091 A12 2.10931 -0.00047 0.00000 -0.00297 -0.00287 2.10644 A13 2.09974 -0.00014 0.00000 0.00009 0.00007 2.09981 A14 2.09716 -0.00039 0.00000 -0.00015 -0.00014 2.09702 A15 2.08629 0.00053 0.00000 0.00006 0.00007 2.08635 A16 2.09081 0.00050 0.00000 0.00052 0.00053 2.09134 A17 2.10109 -0.00072 0.00000 -0.00039 -0.00039 2.10070 A18 2.09126 0.00023 0.00000 -0.00013 -0.00014 2.09112 A19 1.90450 0.00089 0.00000 0.00231 0.00232 1.90682 A20 2.00927 -0.00118 0.00000 -0.00464 -0.00479 2.00447 A21 1.94943 0.00026 0.00000 0.00321 0.00328 1.95271 A22 1.89566 -0.00037 0.00000 -0.00276 -0.00273 1.89293 A23 1.83223 -0.00015 0.00000 -0.00089 -0.00091 1.83132 A24 1.86379 0.00061 0.00000 0.00291 0.00298 1.86677 A25 1.98095 0.00043 0.00000 -0.00107 -0.00098 1.97997 A26 1.88597 -0.00047 0.00000 0.00740 0.00715 1.89312 A27 1.96875 -0.00031 0.00000 -0.00147 -0.00144 1.96731 A28 1.80264 0.00029 0.00000 -0.00279 -0.00270 1.79994 A29 1.89619 0.00021 0.00000 0.00087 0.00085 1.89704 A30 1.92189 -0.00012 0.00000 -0.00313 -0.00306 1.91883 A31 2.03856 0.00137 0.00000 0.01758 0.01721 2.05577 A32 1.76595 0.00063 0.00000 0.00572 0.00528 1.77123 A33 1.80064 0.00021 0.00000 0.00029 0.00028 1.80092 A34 1.90217 -0.00021 0.00000 0.00542 0.00552 1.90769 D1 -0.00487 -0.00005 0.00000 -0.00052 -0.00052 -0.00539 D2 -3.13433 -0.00021 0.00000 -0.00241 -0.00241 -3.13674 D3 3.13293 0.00005 0.00000 0.00027 0.00027 3.13320 D4 0.00347 -0.00012 0.00000 -0.00162 -0.00162 0.00186 D5 -0.00850 -0.00003 0.00000 -0.00089 -0.00089 -0.00939 D6 3.14020 -0.00001 0.00000 -0.00093 -0.00092 3.13928 D7 3.13691 -0.00013 0.00000 -0.00168 -0.00169 3.13522 D8 0.00242 -0.00011 0.00000 -0.00172 -0.00172 0.00070 D9 0.01528 0.00005 0.00000 0.00182 0.00182 0.01710 D10 -3.07494 -0.00050 0.00000 -0.00667 -0.00668 -3.08162 D11 -3.13853 0.00021 0.00000 0.00372 0.00373 -3.13481 D12 0.05443 -0.00033 0.00000 -0.00476 -0.00477 0.04966 D13 -0.01244 0.00002 0.00000 -0.00174 -0.00174 -0.01417 D14 3.09752 -0.00029 0.00000 -0.00400 -0.00402 3.09350 D15 3.07685 0.00057 0.00000 0.00696 0.00697 3.08381 D16 -0.09639 0.00026 0.00000 0.00470 0.00468 -0.09170 D17 1.56197 0.00052 0.00000 0.02717 0.02719 1.58916 D18 -2.58512 -0.00011 0.00000 0.02206 0.02202 -2.56310 D19 -0.45589 0.00001 0.00000 0.02501 0.02499 -0.43090 D20 -1.52721 0.00000 0.00000 0.01850 0.01851 -1.50870 D21 0.60889 -0.00063 0.00000 0.01339 0.01334 0.62223 D22 2.73812 -0.00051 0.00000 0.01634 0.01631 2.75443 D23 -0.00080 -0.00008 0.00000 0.00036 0.00036 -0.00043 D24 3.13769 -0.00005 0.00000 0.00125 0.00125 3.13893 D25 -3.11016 0.00021 0.00000 0.00255 0.00256 -3.10760 D26 0.02832 0.00025 0.00000 0.00343 0.00344 0.03177 D27 -2.81376 0.00048 0.00000 0.00525 0.00529 -2.80847 D28 -0.82565 0.00078 0.00000 0.00584 0.00589 -0.81976 D29 1.30312 0.00010 0.00000 0.00612 0.00609 1.30921 D30 0.29595 0.00018 0.00000 0.00301 0.00303 0.29898 D31 2.28406 0.00048 0.00000 0.00360 0.00363 2.28769 D32 -1.87036 -0.00020 0.00000 0.00388 0.00383 -1.86653 D33 0.01132 0.00009 0.00000 0.00096 0.00096 0.01229 D34 -3.13733 0.00007 0.00000 0.00099 0.00099 -3.13634 D35 -3.12718 0.00006 0.00000 0.00008 0.00008 -3.12709 D36 0.00735 0.00004 0.00000 0.00011 0.00011 0.00747 D37 -0.22752 -0.00019 0.00000 -0.03735 -0.03732 -0.26484 D38 -2.19552 -0.00024 0.00000 -0.04519 -0.04513 -2.24065 D39 1.91332 -0.00014 0.00000 -0.03971 -0.03973 1.87359 D40 -0.05468 -0.00019 0.00000 -0.04755 -0.04754 -0.10222 D41 -2.40227 -0.00018 0.00000 -0.04060 -0.04060 -2.44287 D42 1.91292 -0.00024 0.00000 -0.04844 -0.04841 1.86451 D43 1.22300 -0.00114 0.00000 -0.03729 -0.03739 1.18561 D44 -2.95663 -0.00072 0.00000 -0.03652 -0.03658 -2.99321 D45 -0.93437 -0.00037 0.00000 -0.03834 -0.03834 -0.97271 D46 -0.66403 0.00045 0.00000 0.04759 0.04775 -0.61628 D47 1.22575 0.00089 0.00000 0.05210 0.05215 1.27790 Item Value Threshold Converged? Maximum Force 0.002329 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.097336 0.001800 NO RMS Displacement 0.017198 0.001200 NO Predicted change in Energy=-1.405994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023974 -1.035025 0.074402 2 6 0 -1.710568 -1.511697 0.086064 3 6 0 -0.631063 -0.624122 -0.052537 4 6 0 -0.886727 0.755000 -0.182630 5 6 0 -2.204797 1.225934 -0.190040 6 6 0 -3.273589 0.333183 -0.069235 7 1 0 1.026862 -1.345334 -1.177409 8 1 0 -3.851603 -1.735463 0.174974 9 1 0 -1.529240 -2.579630 0.193967 10 6 0 0.752594 -1.158717 -0.114479 11 6 0 0.268975 1.710144 -0.268118 12 1 0 -2.404323 2.292746 -0.288098 13 1 0 -4.295125 0.707601 -0.080901 14 1 0 -0.006594 2.758305 -0.033119 15 8 0 1.208750 1.380478 0.765633 16 16 0 2.035375 -0.073344 0.636350 17 8 0 3.045464 0.035085 -0.424761 18 1 0 0.769859 1.687771 -1.254695 19 1 0 0.835881 -2.146043 0.379047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397279 0.000000 3 C 2.431250 1.404397 0.000000 4 C 2.799657 2.426691 1.408640 0.000000 5 C 2.419280 2.795554 2.432746 1.399694 0.000000 6 C 1.398189 2.422960 2.810632 2.426499 1.397825 7 H 4.251188 3.019531 2.129367 3.010451 4.246168 8 H 1.088898 2.154532 3.414486 3.888544 3.408090 9 H 2.152750 1.088578 2.165986 3.416783 3.884090 10 C 3.783311 2.496393 1.484634 2.520780 3.799794 11 C 4.300789 3.797933 2.511044 1.501751 2.521925 12 H 3.404325 3.885239 3.421704 2.163073 1.089730 13 H 2.162565 3.410732 3.898671 3.410245 2.156398 14 H 4.848246 4.598983 3.439644 2.193221 2.684191 15 O 4.922236 4.165202 2.841256 2.383579 3.548169 16 S 5.180505 4.050156 2.808526 3.145721 4.511110 17 O 6.183234 5.027257 3.753659 4.004876 5.388735 18 H 4.855233 4.264593 2.958482 2.182582 3.193018 19 H 4.028107 2.640574 2.157413 3.420366 4.576004 6 7 8 9 10 6 C 0.000000 7 H 4.747563 0.000000 8 H 2.161721 5.077456 0.000000 9 H 3.405365 3.152430 2.471103 0.000000 10 C 4.293945 1.113494 4.649198 2.705715 0.000000 11 C 3.805961 3.276760 5.389592 4.674319 2.913393 12 H 2.154857 5.079324 4.305290 4.973751 4.680691 13 H 1.088053 5.808651 2.496146 4.304830 5.381797 14 H 4.068879 4.383752 5.917884 5.555499 3.990746 15 O 4.678162 3.352394 5.972030 4.848283 2.725837 16 S 5.371054 2.434087 6.134494 4.379915 1.840464 17 O 6.336063 2.558669 7.145912 5.305419 2.603592 18 H 4.426025 3.044955 5.926246 5.059169 3.066413 19 H 4.820297 1.760728 4.709853 2.411648 1.106940 11 12 13 14 15 11 C 0.000000 12 H 2.736119 0.000000 13 H 4.676660 2.476035 0.000000 14 H 1.108965 2.455782 4.753858 0.000000 15 O 1.435444 3.872581 5.609102 2.003366 0.000000 16 S 2.668157 5.115067 6.418688 3.554724 1.677385 17 O 3.246422 5.900499 7.379347 4.109060 2.569171 18 H 1.106670 3.372793 5.290802 1.800325 2.090162 19 H 3.950998 5.535959 5.889147 4.993223 3.567188 16 17 18 19 16 S 0.000000 17 O 1.469010 0.000000 18 H 2.877344 2.932327 0.000000 19 H 2.408542 3.207130 4.167925 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 -3.015174 -0.906438 0.126952 2 6 0 -1.742134 -1.478146 0.056890 3 6 0 -0.607815 -0.668295 -0.115723 4 6 0 -0.766074 0.729087 -0.196605 5 6 0 -2.043972 1.295290 -0.122200 6 6 0 -3.168912 0.480021 0.031949 7 1 0 0.932312 -1.475411 -1.344858 8 1 0 -3.886605 -1.547057 0.253097 9 1 0 -1.635799 -2.559211 0.127554 10 6 0 0.727123 -1.300713 -0.264467 11 6 0 0.451874 1.599145 -0.318489 12 1 0 -2.168013 2.376279 -0.182103 13 1 0 -4.158910 0.928420 0.083945 14 1 0 0.267636 2.657265 -0.042370 15 8 0 1.415735 1.171132 0.655305 16 16 0 2.123862 -0.334860 0.445150 17 8 0 3.083986 -0.269371 -0.664743 18 1 0 0.898897 1.569326 -1.330418 19 1 0 0.761434 -2.305643 0.198410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4272431 0.6886221 0.5691552 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 341.3530662406 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001281 0.000292 -0.000940 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.787539134904E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9977 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 0.001017630 -0.000484455 0.000051341 2 6 -0.001596080 -0.000184769 0.000153136 3 6 0.000260611 -0.000090639 -0.000244417 4 6 0.000333640 0.000061977 -0.000464096 5 6 -0.001233175 -0.000193788 0.000233912 6 6 0.000870230 0.000736247 0.000027872 7 1 0.000409874 0.000116053 -0.000073175 8 1 -0.000354604 0.000251297 0.000057902 9 1 0.000205965 0.000137748 0.000009124 10 6 0.000457838 -0.001011704 0.000159683 11 6 -0.000509610 0.001207672 0.001377361 12 1 0.000402639 -0.000058051 -0.000015367 13 1 -0.000242047 -0.000343429 -0.000055686 14 1 0.000007576 -0.000399100 0.000348536 15 8 0.000179656 0.001001806 -0.001758101 16 16 0.000893477 -0.000651116 -0.001209308 17 8 -0.001438463 -0.000145863 0.001808734 18 1 0.000226587 -0.000112596 -0.000291092 19 1 0.000108254 0.000162710 -0.000116358 ------------------------------------------------------------------- Cartesian Forces: Max 0.001808734 RMS 0.000669801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306354 RMS 0.000392509 Search for a local minimum. Step number 38 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 36 35 37 38 DE= -2.16D-04 DEPred=-1.41D-04 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 4.4840D-01 4.6501D-01 Trust test= 1.54D+00 RLast= 1.55D-01 DXMaxT set to 4.48D-01 ITU= 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00056 0.00707 0.01137 0.01665 0.01744 Eigenvalues --- 0.02038 0.02059 0.02077 0.02113 0.02134 Eigenvalues --- 0.02166 0.03715 0.04561 0.05552 0.06850 Eigenvalues --- 0.07124 0.09763 0.10531 0.11082 0.12103 Eigenvalues --- 0.12862 0.13479 0.15960 0.15996 0.16003 Eigenvalues --- 0.16959 0.18040 0.21612 0.22006 0.22816 Eigenvalues --- 0.22887 0.23764 0.24613 0.25342 0.31209 Eigenvalues --- 0.32052 0.32527 0.33649 0.34615 0.34872 Eigenvalues --- 0.35014 0.35111 0.35478 0.38413 0.41298 Eigenvalues --- 0.43578 0.45558 0.46471 0.53662 0.64026 Eigenvalues --- 0.82211 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 RFO step: Lambda=-4.06835979D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37468 -1.37468 Iteration 1 RMS(Cart)= 0.07637995 RMS(Int)= 0.00421534 Iteration 2 RMS(Cart)= 0.00491771 RMS(Int)= 0.00101752 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00101750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64047 -0.00068 0.00006 -0.00033 -0.00011 2.64036 R2 2.64219 0.00006 -0.00324 0.00254 -0.00034 2.64185 R3 2.05772 0.00011 0.00012 0.00057 0.00069 2.05841 R4 2.65393 0.00073 -0.00265 -0.00017 -0.00302 2.65091 R5 2.05712 -0.00010 -0.00050 -0.00035 -0.00085 2.05627 R6 2.66194 0.00085 0.00504 -0.00303 0.00201 2.66395 R7 2.80555 0.00081 0.00005 -0.00408 -0.00420 2.80135 R8 2.64504 0.00022 -0.00166 0.00052 -0.00129 2.64375 R9 2.83790 0.00016 -0.00285 0.00324 0.00095 2.83885 R10 2.64151 -0.00070 -0.00011 0.00011 0.00020 2.64170 R11 2.05929 -0.00013 -0.00045 -0.00021 -0.00065 2.05864 R12 2.05612 0.00011 0.00014 0.00070 0.00085 2.05697 R13 2.10420 0.00015 -0.00078 0.00156 0.00077 2.10497 R14 3.47797 -0.00008 0.00398 -0.00163 0.00165 3.47962 R15 2.09181 -0.00019 -0.00340 0.00058 -0.00282 2.08900 R16 2.09564 -0.00031 -0.00019 0.00044 0.00024 2.09588 R17 2.71260 -0.00088 -0.00139 -0.00116 -0.00211 2.71048 R18 2.09130 0.00036 0.00000 0.00019 0.00020 2.09150 R19 3.16980 0.00071 -0.00648 0.00447 -0.00225 3.16755 R20 2.77603 -0.00231 -0.00158 -0.00133 -0.00291 2.77312 A1 2.09728 0.00021 0.00049 0.00067 0.00126 2.09854 A2 2.08774 0.00032 0.00006 0.00193 0.00193 2.08967 A3 2.09816 -0.00053 -0.00054 -0.00260 -0.00319 2.09497 A4 2.10145 -0.00001 0.00012 -0.00313 -0.00346 2.09799 A5 2.08527 0.00024 0.00051 0.00317 0.00391 2.08917 A6 2.09642 -0.00023 -0.00061 -0.00005 -0.00044 2.09599 A7 2.08100 -0.00038 -0.00037 0.00318 0.00323 2.08423 A8 2.08624 0.00017 0.00182 0.01270 0.01635 2.10259 A9 2.11512 0.00022 -0.00096 -0.01603 -0.01930 2.09582 A10 2.09533 -0.00002 -0.00111 0.00070 -0.00028 2.09505 A11 2.08091 0.00036 0.00497 -0.01047 -0.00717 2.07374 A12 2.10644 -0.00035 -0.00394 0.00965 0.00721 2.11366 A13 2.09981 -0.00003 0.00010 -0.00237 -0.00264 2.09717 A14 2.09702 -0.00038 -0.00019 -0.00109 -0.00110 2.09592 A15 2.08635 0.00041 0.00009 0.00346 0.00373 2.09009 A16 2.09134 0.00024 0.00073 0.00093 0.00181 2.09315 A17 2.10070 -0.00053 -0.00054 -0.00283 -0.00344 2.09726 A18 2.09112 0.00029 -0.00019 0.00190 0.00163 2.09275 A19 1.90682 0.00061 0.00319 0.00645 0.01047 1.91729 A20 2.00447 -0.00069 -0.00659 -0.01376 -0.02425 1.98022 A21 1.95271 0.00015 0.00451 0.00466 0.01048 1.96319 A22 1.89293 -0.00020 -0.00376 0.00328 0.00027 1.89319 A23 1.83132 -0.00008 -0.00125 -0.00453 -0.00624 1.82508 A24 1.86677 0.00024 0.00410 0.00458 0.01042 1.87720 A25 1.97997 0.00027 -0.00135 0.00212 0.00165 1.98162 A26 1.89312 -0.00036 0.00983 -0.00432 0.00402 1.89713 A27 1.96731 -0.00016 -0.00198 0.00100 -0.00117 1.96613 A28 1.79994 0.00006 -0.00371 -0.00089 -0.00396 1.79598 A29 1.89704 0.00019 0.00117 0.00143 0.00248 1.89952 A30 1.91883 0.00000 -0.00420 0.00043 -0.00344 1.91539 A31 2.05577 0.00067 0.02365 0.00587 0.02577 2.08154 A32 1.77123 0.00039 0.00726 -0.00275 -0.00174 1.76949 A33 1.80092 0.00000 0.00039 -0.00697 -0.00573 1.79519 A34 1.90769 -0.00019 0.00758 0.00377 0.01266 1.92034 D1 -0.00539 -0.00001 -0.00072 0.00127 0.00048 -0.00492 D2 -3.13674 -0.00009 -0.00331 0.00277 -0.00060 -3.13733 D3 3.13320 0.00003 0.00037 0.00103 0.00136 3.13456 D4 0.00186 -0.00004 -0.00222 0.00253 0.00029 0.00214 D5 -0.00939 -0.00002 -0.00122 -0.00175 -0.00300 -0.01239 D6 3.13928 -0.00003 -0.00127 -0.00261 -0.00384 3.13544 D7 3.13522 -0.00007 -0.00232 -0.00151 -0.00390 3.13133 D8 0.00070 -0.00007 -0.00237 -0.00237 -0.00473 -0.00403 D9 0.01710 0.00001 0.00250 0.00038 0.00302 0.02012 D10 -3.08162 -0.00025 -0.00918 0.00469 -0.00463 -3.08625 D11 -3.13481 0.00009 0.00512 -0.00111 0.00412 -3.13068 D12 0.04966 -0.00017 -0.00656 0.00321 -0.00353 0.04613 D13 -0.01417 0.00001 -0.00239 -0.00153 -0.00403 -0.01820 D14 3.09350 -0.00015 -0.00553 -0.00535 -0.01110 3.08240 D15 3.08381 0.00027 0.00958 -0.00519 0.00449 3.08831 D16 -0.09170 0.00011 0.00644 -0.00901 -0.00258 -0.09428 D17 1.58916 0.00030 0.03738 0.09383 0.13160 1.72076 D18 -2.56310 0.00002 0.03027 0.09337 0.12289 -2.44021 D19 -0.43090 -0.00007 0.03436 0.09270 0.12651 -0.30439 D20 -1.50870 0.00005 0.02545 0.09773 0.12332 -1.38538 D21 0.62223 -0.00023 0.01834 0.09728 0.11461 0.73684 D22 2.75443 -0.00032 0.02242 0.09661 0.11824 2.87266 D23 -0.00043 -0.00003 0.00050 0.00102 0.00151 0.00107 D24 3.13893 -0.00003 0.00171 -0.00063 0.00103 3.13996 D25 -3.10760 0.00012 0.00352 0.00529 0.00903 -3.09857 D26 0.03177 0.00012 0.00473 0.00364 0.00856 0.04032 D27 -2.80847 0.00031 0.00727 -0.03673 -0.02923 -2.83769 D28 -0.81976 0.00032 0.00809 -0.03933 -0.03065 -0.85041 D29 1.30921 -0.00004 0.00837 -0.04116 -0.03296 1.27625 D30 0.29898 0.00016 0.00416 -0.04076 -0.03653 0.26245 D31 2.28769 0.00016 0.00499 -0.04336 -0.03795 2.24973 D32 -1.86653 -0.00019 0.00527 -0.04519 -0.04026 -1.90679 D33 0.01229 0.00004 0.00132 0.00060 0.00199 0.01427 D34 -3.13634 0.00004 0.00137 0.00143 0.00280 -3.13354 D35 -3.12709 0.00004 0.00011 0.00225 0.00247 -3.12463 D36 0.00747 0.00004 0.00016 0.00309 0.00328 0.01075 D37 -0.26484 -0.00027 -0.05130 -0.12354 -0.17458 -0.43941 D38 -2.24065 -0.00019 -0.06204 -0.12442 -0.18576 -2.42641 D39 1.87359 -0.00010 -0.05462 -0.12217 -0.17738 1.69621 D40 -0.10222 -0.00003 -0.06535 -0.12305 -0.18856 -0.29078 D41 -2.44287 -0.00017 -0.05581 -0.12362 -0.17934 -2.62221 D42 1.86451 -0.00010 -0.06655 -0.12450 -0.19052 1.67398 D43 1.18561 -0.00069 -0.05140 -0.01406 -0.06680 1.11881 D44 -2.99321 -0.00051 -0.05029 -0.01411 -0.06511 -3.05832 D45 -0.97271 -0.00025 -0.05271 -0.01274 -0.06577 -1.03848 D46 -0.61628 0.00032 0.06564 0.08779 0.15428 -0.46200 D47 1.27790 0.00044 0.07169 0.08010 0.15134 1.42923 Item Value Threshold Converged? Maximum Force 0.002306 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.449930 0.001800 NO RMS Displacement 0.076968 0.001200 NO Predicted change in Energy=-1.804796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023789 -1.035795 0.111853 2 6 0 -1.710841 -1.513368 0.094225 3 6 0 -0.638989 -0.625059 -0.078666 4 6 0 -0.897301 0.754567 -0.209690 5 6 0 -2.214506 1.225491 -0.188766 6 6 0 -3.277875 0.330871 -0.036756 7 1 0 1.061251 -1.198837 -1.236180 8 1 0 -3.850602 -1.733253 0.240021 9 1 0 -1.523313 -2.579303 0.206674 10 6 0 0.750943 -1.132570 -0.168426 11 6 0 0.263851 1.701681 -0.316814 12 1 0 -2.414982 2.291623 -0.288425 13 1 0 -4.301503 0.700946 -0.028586 14 1 0 -0.005359 2.757628 -0.110443 15 8 0 1.200836 1.400277 0.726499 16 16 0 1.972197 -0.087881 0.730283 17 8 0 3.117636 -0.062562 -0.186668 18 1 0 0.768923 1.647327 -1.300123 19 1 0 0.849577 -2.164912 0.214406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397218 0.000000 3 C 2.427401 1.402801 0.000000 4 C 2.798346 2.428526 1.409702 0.000000 5 C 2.420480 2.799126 2.432881 1.399013 0.000000 6 C 1.398007 2.423628 2.807006 2.424162 1.397929 7 H 4.304803 3.090857 2.135386 2.950491 4.207734 8 H 1.089264 2.155965 3.412348 3.887606 3.408055 9 H 2.154724 1.088131 2.163912 3.417593 3.887232 10 C 3.786360 2.504870 1.482409 2.505933 3.788767 11 C 4.299547 3.795378 2.507100 1.502256 2.526936 12 H 3.406256 3.888468 3.421284 2.161503 1.089385 13 H 2.160682 3.410249 3.895486 3.409438 2.157860 14 H 4.852875 4.603473 3.441667 2.194918 2.689593 15 O 4.915252 4.167368 2.852233 2.386539 3.540173 16 S 5.122585 4.000169 2.785902 3.134850 4.483088 17 O 6.225223 5.049547 3.800039 4.097310 5.485510 18 H 4.855666 4.252461 2.939033 2.182285 3.211528 19 H 4.035887 2.644748 2.161681 3.428527 4.587590 6 7 8 9 10 6 C 0.000000 7 H 4.754645 0.000000 8 H 2.159915 5.156653 0.000000 9 H 3.406885 3.266111 2.476528 0.000000 10 C 4.288401 1.113904 4.658527 2.721392 0.000000 11 C 3.808067 3.145486 5.388652 4.668491 2.879628 12 H 2.156958 5.016547 4.305797 4.976556 4.665038 13 H 1.088501 5.816063 2.490138 4.305081 5.376667 14 H 4.074794 4.249537 5.922562 5.557660 3.963458 15 O 4.667445 3.259907 5.964286 4.850594 2.723712 16 S 5.322308 2.435370 6.070635 4.324342 1.841335 17 O 6.409355 2.573192 7.178413 5.294063 2.597399 18 H 4.439114 2.861852 5.927933 5.038768 3.001482 19 H 4.829894 1.755649 4.720029 2.408814 1.105449 11 12 13 14 15 11 C 0.000000 12 H 2.743170 0.000000 13 H 4.682628 2.481276 0.000000 14 H 1.109094 2.460716 4.763769 0.000000 15 O 1.434325 3.859884 5.597763 1.999445 0.000000 16 S 2.686520 5.093834 6.368473 3.565736 1.676194 17 O 3.357615 6.013518 7.459997 4.208608 2.578351 18 H 1.106774 3.402338 5.312407 1.802115 2.086812 19 H 3.946620 5.547151 5.899645 5.006780 3.618867 16 17 18 19 16 S 0.000000 17 O 1.467471 0.000000 18 H 2.929397 3.111263 0.000000 19 H 2.416705 3.118465 4.102861 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 -2.993801 -0.934694 0.169793 2 6 0 -1.718376 -1.491055 0.043410 3 6 0 -0.605440 -0.663911 -0.168852 4 6 0 -0.782576 0.733331 -0.228855 5 6 0 -2.062449 1.283183 -0.099149 6 6 0 -3.168732 0.450112 0.091472 7 1 0 0.973737 -1.291569 -1.461958 8 1 0 -3.853438 -1.584715 0.327880 9 1 0 -1.592769 -2.570335 0.101783 10 6 0 0.739924 -1.251800 -0.373596 11 6 0 0.427428 1.610816 -0.379464 12 1 0 -2.200086 2.362913 -0.143871 13 1 0 -4.163620 0.881857 0.184362 14 1 0 0.241017 2.671604 -0.114759 15 8 0 1.410284 1.208152 0.584457 16 16 0 2.082840 -0.323508 0.478087 17 8 0 3.164114 -0.329809 -0.514021 18 1 0 0.861545 1.567337 -1.396617 19 1 0 0.797132 -2.303608 -0.038268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4300844 0.6887975 0.5682852 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 341.2060261071 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000991 0.001556 -0.002964 Ang= 0.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789154535906E-01 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 0.9977 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 0.000408014 -0.000650470 0.000076221 2 6 -0.001340756 -0.000392148 0.000097309 3 6 0.000672772 0.000852196 -0.000321833 4 6 0.000396144 0.000229679 0.000014046 5 6 -0.000805634 -0.000141493 0.000164312 6 6 0.000309428 0.000852866 -0.000113937 7 1 -0.000021131 -0.000056924 0.000263586 8 1 -0.000098216 0.000102770 0.000012403 9 1 0.000027484 -0.000103243 -0.000016388 10 6 0.000418656 -0.001186853 -0.000454042 11 6 -0.000099491 0.000747898 0.000306587 12 1 0.000090724 0.000023853 -0.000007820 13 1 -0.000006801 -0.000115743 0.000017183 14 1 -0.000135577 -0.000412726 0.000164972 15 8 -0.000257026 0.001175789 -0.000626215 16 16 0.001723517 -0.001308093 -0.001184964 17 8 -0.001469270 0.000472448 0.001426718 18 1 0.000000102 -0.000035143 -0.000102160 19 1 0.000187060 -0.000054665 0.000284021 ------------------------------------------------------------------- Cartesian Forces: Max 0.001723517 RMS 0.000604835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002030179 RMS 0.000355936 Search for a local minimum. Step number 39 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 DE= -1.62D-04 DEPred=-1.80D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 7.5412D-01 1.8037D+00 Trust test= 8.95D-01 RLast= 6.01D-01 DXMaxT set to 7.54D-01 ITU= 1 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00106 0.00573 0.01090 0.01600 0.01669 Eigenvalues --- 0.02037 0.02054 0.02076 0.02113 0.02134 Eigenvalues --- 0.02166 0.03797 0.04609 0.05504 0.06856 Eigenvalues --- 0.07186 0.09613 0.10567 0.10977 0.12071 Eigenvalues --- 0.12908 0.13506 0.15952 0.15996 0.16002 Eigenvalues --- 0.17166 0.17730 0.21532 0.22004 0.22703 Eigenvalues --- 0.22746 0.23830 0.24540 0.25136 0.31166 Eigenvalues --- 0.32056 0.32418 0.33590 0.34575 0.34869 Eigenvalues --- 0.35012 0.35104 0.35373 0.38359 0.41174 Eigenvalues --- 0.43294 0.45142 0.46207 0.53716 0.64032 Eigenvalues --- 0.80267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 RFO step: Lambda=-2.52891088D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51577 1.37331 -0.88907 Iteration 1 RMS(Cart)= 0.02697628 RMS(Int)= 0.00042911 Iteration 2 RMS(Cart)= 0.00052948 RMS(Int)= 0.00013432 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 -0.00027 0.00009 -0.00152 -0.00141 2.63895 R2 2.64185 0.00044 -0.00193 0.00217 0.00026 2.64211 R3 2.05841 0.00001 -0.00026 0.00033 0.00007 2.05848 R4 2.65091 0.00121 -0.00025 0.00272 0.00246 2.65337 R5 2.05627 0.00010 0.00009 0.00006 0.00015 2.05642 R6 2.66395 0.00067 0.00229 -0.00250 -0.00007 2.66388 R7 2.80135 0.00092 0.00207 0.00020 0.00241 2.80376 R8 2.64375 0.00039 -0.00045 0.00208 0.00162 2.64537 R9 2.83885 -0.00010 -0.00230 0.00173 -0.00057 2.83828 R10 2.64170 -0.00047 -0.00017 -0.00153 -0.00170 2.64001 R11 2.05864 0.00001 0.00003 -0.00001 0.00002 2.05866 R12 2.05697 -0.00003 -0.00032 0.00035 0.00003 2.05700 R13 2.10497 -0.00026 -0.00088 0.00032 -0.00056 2.10442 R14 3.47962 0.00029 0.00178 -0.00293 -0.00111 3.47851 R15 2.08900 0.00017 -0.00084 0.00181 0.00097 2.08997 R16 2.09588 -0.00033 -0.00024 0.00007 -0.00018 2.09571 R17 2.71048 -0.00033 0.00012 -0.00309 -0.00313 2.70735 R18 2.09150 0.00009 -0.00009 0.00107 0.00098 2.09247 R19 3.16755 0.00118 -0.00310 0.00592 0.00266 3.17020 R20 2.77312 -0.00203 0.00039 -0.00187 -0.00149 2.77163 A1 2.09854 0.00008 -0.00029 -0.00020 -0.00047 2.09807 A2 2.08967 0.00010 -0.00090 0.00226 0.00135 2.09102 A3 2.09497 -0.00019 0.00119 -0.00206 -0.00087 2.09410 A4 2.09799 0.00004 0.00176 0.00017 0.00193 2.09992 A5 2.08917 -0.00001 -0.00156 0.00122 -0.00034 2.08883 A6 2.09599 -0.00003 -0.00018 -0.00139 -0.00158 2.09441 A7 2.08423 -0.00042 -0.00180 -0.00013 -0.00198 2.08226 A8 2.10259 0.00007 -0.00674 -0.00100 -0.00775 2.09485 A9 2.09582 0.00036 0.00873 0.00115 0.00985 2.10567 A10 2.09505 0.00003 -0.00058 0.00010 -0.00045 2.09459 A11 2.07374 0.00033 0.00669 0.00179 0.00834 2.08208 A12 2.11366 -0.00036 -0.00604 -0.00181 -0.00776 2.10589 A13 2.09717 0.00012 0.00134 0.00026 0.00157 2.09874 A14 2.09592 -0.00016 0.00041 -0.00209 -0.00167 2.09425 A15 2.09009 0.00004 -0.00175 0.00184 0.00010 2.09018 A16 2.09315 0.00014 -0.00041 -0.00017 -0.00057 2.09258 A17 2.09726 -0.00019 0.00132 -0.00205 -0.00074 2.09653 A18 2.09275 0.00005 -0.00091 0.00222 0.00131 2.09406 A19 1.91729 0.00017 -0.00301 0.00249 -0.00065 1.91664 A20 1.98022 -0.00077 0.00748 -0.00020 0.00731 1.98752 A21 1.96319 0.00045 -0.00216 -0.00202 -0.00410 1.95910 A22 1.89319 0.00017 -0.00256 0.00168 -0.00092 1.89227 A23 1.82508 -0.00005 0.00221 0.00009 0.00231 1.82739 A24 1.87720 0.00009 -0.00239 -0.00196 -0.00433 1.87287 A25 1.98162 -0.00007 -0.00167 -0.00138 -0.00288 1.97874 A26 1.89713 -0.00043 0.00441 0.00117 0.00501 1.90214 A27 1.96613 0.00002 -0.00072 -0.00052 -0.00114 1.96499 A28 1.79598 0.00015 -0.00048 -0.00140 -0.00169 1.79429 A29 1.89952 0.00014 -0.00045 0.00154 0.00105 1.90057 A30 1.91539 0.00020 -0.00105 0.00057 -0.00030 1.91509 A31 2.08154 0.00030 0.00282 -0.00050 0.00160 2.08314 A32 1.76949 0.00029 0.00553 0.00215 0.00704 1.77654 A33 1.79519 0.00054 0.00303 0.00218 0.00512 1.80031 A34 1.92034 -0.00042 -0.00122 -0.00494 -0.00597 1.91437 D1 -0.00492 -0.00001 -0.00069 0.00109 0.00039 -0.00452 D2 -3.13733 -0.00002 -0.00185 0.00150 -0.00036 -3.13769 D3 3.13456 0.00001 -0.00042 0.00114 0.00072 3.13528 D4 0.00214 -0.00001 -0.00158 0.00155 -0.00003 0.00211 D5 -0.01239 0.00000 0.00066 0.00003 0.00069 -0.01170 D6 3.13544 0.00001 0.00104 -0.00085 0.00019 3.13563 D7 3.13133 -0.00002 0.00039 -0.00003 0.00036 3.13168 D8 -0.00403 -0.00001 0.00076 -0.00090 -0.00014 -0.00417 D9 0.02012 0.00000 0.00016 -0.00159 -0.00143 0.01869 D10 -3.08625 -0.00011 -0.00369 -0.00225 -0.00594 -3.09219 D11 -3.13068 0.00002 0.00132 -0.00199 -0.00067 -3.13136 D12 0.04613 -0.00009 -0.00253 -0.00264 -0.00518 0.04095 D13 -0.01820 0.00001 0.00041 0.00101 0.00142 -0.01679 D14 3.08240 -0.00008 0.00180 0.00309 0.00487 3.08726 D15 3.08831 0.00011 0.00402 0.00162 0.00559 3.09389 D16 -0.09428 0.00003 0.00541 0.00370 0.00904 -0.08524 D17 1.72076 0.00010 -0.03955 -0.00703 -0.04657 1.67419 D18 -2.44021 -0.00009 -0.03993 -0.00318 -0.04317 -2.48338 D19 -0.30439 -0.00022 -0.03904 -0.00751 -0.04654 -0.35093 D20 -1.38538 0.00001 -0.04326 -0.00766 -0.05089 -1.43626 D21 0.73684 -0.00019 -0.04364 -0.00382 -0.04749 0.68935 D22 2.87266 -0.00031 -0.04275 -0.00814 -0.05086 2.82180 D23 0.00107 -0.00001 -0.00041 0.00009 -0.00032 0.00075 D24 3.13996 -0.00002 0.00061 -0.00050 0.00010 3.14006 D25 -3.09857 0.00006 -0.00210 -0.00213 -0.00421 -3.10278 D26 0.04032 0.00005 -0.00108 -0.00272 -0.00379 0.03653 D27 -2.83769 0.00015 0.01885 0.00121 0.02014 -2.81755 D28 -0.85041 0.00004 0.02008 -0.00055 0.01957 -0.83084 D29 1.27625 0.00001 0.02137 0.00065 0.02195 1.29820 D30 0.26245 0.00008 0.02038 0.00336 0.02380 0.28625 D31 2.24973 -0.00004 0.02161 0.00160 0.02323 2.27296 D32 -1.90679 -0.00007 0.02290 0.00280 0.02561 -1.88118 D33 0.01427 0.00002 -0.00011 -0.00061 -0.00071 0.01356 D34 -3.13354 0.00000 -0.00047 0.00025 -0.00022 -3.13376 D35 -3.12463 0.00002 -0.00112 -0.00001 -0.00113 -3.12576 D36 0.01075 0.00000 -0.00149 0.00084 -0.00064 0.01010 D37 -0.43941 0.00012 0.05136 -0.00067 0.05081 -0.38860 D38 -2.42641 0.00030 0.04982 0.00321 0.05316 -2.37324 D39 1.69621 -0.00006 0.05057 0.00360 0.05423 1.75044 D40 -0.29078 0.00012 0.04904 0.00748 0.05658 -0.23420 D41 -2.62221 0.00001 0.05075 0.00354 0.05433 -2.56788 D42 1.67398 0.00019 0.04922 0.00743 0.05668 1.73067 D43 1.11881 -0.00017 -0.00089 -0.00666 -0.00769 1.11112 D44 -3.05832 -0.00037 -0.00100 -0.00845 -0.00957 -3.06789 D45 -1.03848 -0.00005 -0.00224 -0.00715 -0.00936 -1.04784 D46 -0.46200 -0.00002 -0.03226 0.00520 -0.02668 -0.48868 D47 1.42923 0.00058 -0.02692 0.00696 -0.01982 1.40942 Item Value Threshold Converged? Maximum Force 0.002030 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.129505 0.001800 NO RMS Displacement 0.026952 0.001200 NO Predicted change in Energy=-5.767153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023509 -1.035589 0.097877 2 6 0 -1.711284 -1.513156 0.086696 3 6 0 -0.635350 -0.625498 -0.074345 4 6 0 -0.892626 0.754624 -0.201727 5 6 0 -2.210890 1.225376 -0.187257 6 6 0 -3.275671 0.332085 -0.045942 7 1 0 1.055921 -1.260889 -1.213440 8 1 0 -3.852277 -1.732314 0.217446 9 1 0 -1.525085 -2.579768 0.195663 10 6 0 0.752010 -1.146165 -0.148263 11 6 0 0.261060 1.710956 -0.303217 12 1 0 -2.409286 2.292151 -0.284287 13 1 0 -4.299351 0.702135 -0.042593 14 1 0 -0.015616 2.760068 -0.073663 15 8 0 1.213756 1.402369 0.721322 16 16 0 1.992928 -0.083145 0.699358 17 8 0 3.105760 -0.043276 -0.255199 18 1 0 0.754213 1.678781 -1.294103 19 1 0 0.841453 -2.161874 0.280092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396471 0.000000 3 C 2.429226 1.404103 0.000000 4 C 2.799159 2.428212 1.409664 0.000000 5 C 2.419425 2.797179 2.433271 1.399870 0.000000 6 C 1.398142 2.422770 2.808748 2.425224 1.397031 7 H 4.290928 3.067803 2.135804 2.980384 4.231621 8 H 1.089302 2.156149 3.414499 3.888458 3.406738 9 H 2.153909 1.088211 2.164187 3.417029 3.885366 10 C 3.785150 2.501541 1.483687 2.514097 3.795326 11 C 4.300324 3.799615 2.512957 1.501953 2.521859 12 H 3.405462 3.886540 3.421052 2.161265 1.089397 13 H 2.160368 3.409153 3.897246 3.410844 2.157865 14 H 4.846016 4.600158 3.441821 2.192568 2.680935 15 O 4.928158 4.178384 2.857363 2.389234 3.547540 16 S 5.141360 4.017646 2.792957 3.136914 4.491147 17 O 6.219107 5.047906 3.790461 4.077572 5.466339 18 H 4.855575 4.263068 2.954387 2.181612 3.197268 19 H 4.029845 2.640966 2.160329 3.427118 4.583521 6 7 8 9 10 6 C 0.000000 7 H 4.760599 0.000000 8 H 2.159535 5.134208 0.000000 9 H 3.406142 3.222826 2.476787 0.000000 10 C 4.291609 1.113609 4.655833 2.712686 0.000000 11 C 3.804726 3.208142 5.389503 4.674346 2.903133 12 H 2.156221 5.049265 4.304681 4.974711 4.672720 13 H 1.088517 5.822653 2.488782 4.303975 5.379928 14 H 4.064952 4.314555 5.914915 5.555617 3.981642 15 O 4.678585 3.295627 5.978698 4.861582 2.732107 16 S 5.337230 2.433899 6.092490 4.343185 1.840747 17 O 6.395885 2.569562 7.175690 5.299226 2.601526 18 H 4.428483 2.956213 5.927909 5.054686 3.048488 19 H 4.824607 1.757386 4.713762 2.404634 1.105962 11 12 13 14 15 11 C 0.000000 12 H 2.732928 0.000000 13 H 4.677926 2.481715 0.000000 14 H 1.109000 2.448054 4.752520 0.000000 15 O 1.432667 3.863858 5.609657 1.996673 0.000000 16 S 2.687624 5.097949 6.384351 3.565904 1.677600 17 O 3.342447 5.989224 7.445570 4.199367 2.573550 18 H 1.107290 3.376934 5.297040 1.803134 2.085551 19 H 3.959282 5.542938 5.893601 5.008515 3.610695 16 17 18 19 16 S 0.000000 17 O 1.466685 0.000000 18 H 2.934738 3.094281 0.000000 19 H 2.413047 3.146758 4.151666 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 -3.001488 -0.927613 0.155905 2 6 0 -1.727295 -1.488144 0.044689 3 6 0 -0.606370 -0.666314 -0.154376 4 6 0 -0.778157 0.731398 -0.217959 5 6 0 -2.058616 1.285398 -0.103309 6 6 0 -3.170024 0.457984 0.075178 7 1 0 0.965418 -1.365605 -1.420130 8 1 0 -3.866055 -1.573424 0.304332 9 1 0 -1.606467 -2.567937 0.105129 10 6 0 0.735909 -1.272279 -0.334431 11 6 0 0.428450 1.614412 -0.360253 12 1 0 -2.190848 2.365685 -0.151058 13 1 0 -4.164532 0.892968 0.156494 14 1 0 0.237158 2.669662 -0.077879 15 8 0 1.419561 1.206026 0.590250 16 16 0 2.094862 -0.324776 0.467963 17 8 0 3.147084 -0.320408 -0.553788 18 1 0 0.856504 1.588344 -1.381126 19 1 0 0.783417 -2.307268 0.052471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4258550 0.6881773 0.5671260 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 341.1049178180 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000606 -0.000533 0.000797 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789555646921E-01 A.U. after 16 cycles NFock= 15 Conv=0.89D-08 -V/T= 0.9977 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 0.000254565 -0.000703985 0.000050547 2 6 -0.000771939 -0.000248967 0.000077498 3 6 0.000593985 0.001023346 0.000087490 4 6 0.000288734 -0.000552628 -0.000005751 5 6 -0.000538317 -0.000069571 0.000067857 6 6 0.000022667 0.000769329 -0.000107964 7 1 -0.000106503 0.000029160 0.000097930 8 1 -0.000025491 0.000035076 0.000003695 9 1 0.000006051 -0.000112300 -0.000020006 10 6 0.000095816 -0.000244811 -0.000495820 11 6 0.000135483 0.000261500 -0.000236003 12 1 0.000020162 0.000066804 0.000000547 13 1 0.000012473 -0.000039338 0.000020831 14 1 -0.000096965 -0.000120955 0.000028560 15 8 0.000049934 0.000248093 0.000008317 16 16 0.000959704 -0.000371366 -0.000563044 17 8 -0.001021604 0.000093731 0.000843852 18 1 -0.000037805 -0.000072996 0.000025602 19 1 0.000159049 0.000009881 0.000115863 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023346 RMS 0.000367625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001321784 RMS 0.000187243 Search for a local minimum. Step number 40 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 37 38 39 40 DE= -4.01D-05 DEPred=-5.77D-05 R= 6.96D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 1.2683D+00 5.7360D-01 Trust test= 6.96D-01 RLast= 1.91D-01 DXMaxT set to 7.54D-01 ITU= 1 1 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00675 0.01110 0.01661 0.01746 Eigenvalues --- 0.02039 0.02062 0.02079 0.02113 0.02134 Eigenvalues --- 0.02166 0.03782 0.04559 0.05450 0.06863 Eigenvalues --- 0.07184 0.09616 0.10586 0.11186 0.11983 Eigenvalues --- 0.12908 0.13468 0.15950 0.15996 0.16002 Eigenvalues --- 0.17128 0.17880 0.21465 0.22004 0.22617 Eigenvalues --- 0.22795 0.23823 0.24589 0.25145 0.31273 Eigenvalues --- 0.32097 0.32604 0.33589 0.34585 0.34874 Eigenvalues --- 0.35014 0.35135 0.35788 0.38394 0.41402 Eigenvalues --- 0.43747 0.45688 0.46450 0.53584 0.64028 Eigenvalues --- 0.77165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 RFO step: Lambda=-5.10698984D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26601 0.01273 -0.57796 0.29922 Iteration 1 RMS(Cart)= 0.01258163 RMS(Int)= 0.00011337 Iteration 2 RMS(Cart)= 0.00012791 RMS(Int)= 0.00004838 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63895 -0.00016 -0.00042 -0.00038 -0.00079 2.63815 R2 2.64211 0.00057 0.00068 0.00070 0.00139 2.64349 R3 2.05848 0.00000 0.00019 -0.00018 0.00001 2.05849 R4 2.65337 0.00079 0.00039 0.00080 0.00118 2.65455 R5 2.05642 0.00011 -0.00009 0.00028 0.00019 2.05661 R6 2.66388 -0.00030 -0.00056 -0.00036 -0.00094 2.66294 R7 2.80376 0.00019 -0.00054 0.00027 -0.00032 2.80344 R8 2.64537 0.00042 0.00043 0.00033 0.00075 2.64613 R9 2.83828 0.00007 0.00073 -0.00038 0.00039 2.83867 R10 2.64001 -0.00021 -0.00037 -0.00052 -0.00088 2.63913 R11 2.05866 0.00006 -0.00008 0.00019 0.00011 2.05878 R12 2.05700 -0.00003 0.00021 -0.00025 -0.00004 2.05696 R13 2.10442 -0.00013 0.00024 -0.00087 -0.00063 2.10378 R14 3.47851 0.00003 -0.00070 0.00152 0.00076 3.47926 R15 2.08997 0.00005 0.00021 -0.00005 0.00016 2.09013 R16 2.09571 -0.00008 0.00006 -0.00032 -0.00026 2.09545 R17 2.70735 0.00011 -0.00112 0.00092 -0.00014 2.70721 R18 2.09247 -0.00004 0.00031 -0.00040 -0.00009 2.09239 R19 3.17020 0.00021 0.00149 0.00065 0.00216 3.17237 R20 2.77163 -0.00132 -0.00086 -0.00122 -0.00208 2.76955 A1 2.09807 -0.00004 0.00012 -0.00002 0.00010 2.09817 A2 2.09102 0.00006 0.00088 -0.00028 0.00060 2.09162 A3 2.09410 -0.00003 -0.00100 0.00031 -0.00070 2.09340 A4 2.09992 0.00003 -0.00048 0.00020 -0.00030 2.09961 A5 2.08883 -0.00002 0.00089 -0.00044 0.00046 2.08929 A6 2.09441 0.00000 -0.00041 0.00024 -0.00016 2.09425 A7 2.08226 -0.00011 0.00045 -0.00043 0.00006 2.08232 A8 2.09485 -0.00003 0.00210 0.00010 0.00231 2.09715 A9 2.10567 0.00014 -0.00255 0.00030 -0.00237 2.10329 A10 2.09459 0.00008 0.00004 0.00033 0.00037 2.09496 A11 2.08208 0.00002 -0.00086 -0.00045 -0.00137 2.08071 A12 2.10589 -0.00011 0.00080 0.00010 0.00096 2.10686 A13 2.09874 0.00006 -0.00034 0.00007 -0.00029 2.09846 A14 2.09425 -0.00006 -0.00071 0.00032 -0.00038 2.09388 A15 2.09018 0.00000 0.00105 -0.00039 0.00066 2.09085 A16 2.09258 -0.00002 0.00020 -0.00011 0.00009 2.09267 A17 2.09653 -0.00003 -0.00104 0.00040 -0.00064 2.09589 A18 2.09406 0.00005 0.00084 -0.00029 0.00055 2.09461 A19 1.91664 -0.00002 0.00205 -0.00103 0.00111 1.91776 A20 1.98752 -0.00018 -0.00338 -0.00198 -0.00562 1.98191 A21 1.95910 0.00019 0.00085 0.00193 0.00284 1.96193 A22 1.89227 0.00016 0.00065 0.00121 0.00191 1.89419 A23 1.82739 0.00001 -0.00085 0.00089 0.00001 1.82739 A24 1.87287 -0.00015 0.00086 -0.00077 0.00019 1.87306 A25 1.97874 -0.00009 -0.00001 -0.00069 -0.00070 1.97804 A26 1.90214 -0.00011 0.00031 -0.00058 -0.00021 1.90193 A27 1.96499 -0.00001 -0.00020 -0.00043 -0.00066 1.96433 A28 1.79429 0.00005 -0.00075 0.00090 0.00015 1.79444 A29 1.90057 0.00008 0.00072 0.00060 0.00132 1.90189 A30 1.91509 0.00010 -0.00012 0.00034 0.00018 1.91527 A31 2.08314 -0.00003 0.00246 -0.00009 0.00230 2.08545 A32 1.77654 0.00003 -0.00019 0.00008 -0.00034 1.77619 A33 1.80031 0.00005 -0.00032 0.00119 0.00095 1.80126 A34 1.91437 -0.00016 0.00029 -0.00192 -0.00159 1.91277 D1 -0.00452 0.00001 0.00039 -0.00021 0.00018 -0.00434 D2 -3.13769 0.00002 0.00046 0.00004 0.00050 -3.13719 D3 3.13528 0.00001 0.00049 0.00023 0.00072 3.13600 D4 0.00211 0.00002 0.00056 0.00048 0.00103 0.00314 D5 -0.01170 0.00001 -0.00039 0.00076 0.00037 -0.01133 D6 3.13563 0.00001 -0.00074 0.00114 0.00040 3.13603 D7 3.13168 0.00001 -0.00049 0.00032 -0.00017 3.13152 D8 -0.00417 0.00001 -0.00084 0.00071 -0.00013 -0.00431 D9 0.01869 -0.00002 -0.00008 -0.00106 -0.00114 0.01755 D10 -3.09219 0.00003 -0.00087 0.00007 -0.00082 -3.09301 D11 -3.13136 -0.00003 -0.00015 -0.00131 -0.00145 -3.13281 D12 0.04095 0.00001 -0.00093 -0.00018 -0.00113 0.03982 D13 -0.01679 0.00002 -0.00023 0.00178 0.00154 -0.01524 D14 3.08726 0.00002 -0.00060 0.00102 0.00041 3.08768 D15 3.09389 -0.00003 0.00065 0.00064 0.00131 3.09520 D16 -0.08524 -0.00003 0.00028 -0.00012 0.00018 -0.08506 D17 1.67419 0.00001 0.01616 0.00309 0.01927 1.69346 D18 -2.48338 0.00008 0.01618 0.00251 0.01866 -2.46472 D19 -0.35093 -0.00010 0.01541 0.00148 0.01685 -0.33408 D20 -1.43626 0.00006 0.01530 0.00425 0.01955 -1.41672 D21 0.68935 0.00013 0.01532 0.00367 0.01894 0.70829 D22 2.82180 -0.00005 0.01455 0.00264 0.01712 2.83892 D23 0.00075 -0.00001 0.00023 -0.00123 -0.00101 -0.00026 D24 3.14006 -0.00001 -0.00006 -0.00086 -0.00092 3.13914 D25 -3.10278 -0.00001 0.00063 -0.00045 0.00019 -3.10259 D26 0.03653 -0.00001 0.00035 -0.00008 0.00028 0.03681 D27 -2.81755 -0.00001 -0.00437 -0.00258 -0.00695 -2.82450 D28 -0.83084 -0.00008 -0.00510 -0.00222 -0.00729 -0.83813 D29 1.29820 -0.00004 -0.00517 -0.00249 -0.00765 1.29056 D30 0.28625 -0.00001 -0.00476 -0.00334 -0.00810 0.27815 D31 2.27296 -0.00008 -0.00549 -0.00298 -0.00844 2.26452 D32 -1.88118 -0.00004 -0.00556 -0.00325 -0.00880 -1.88998 D33 0.01356 -0.00001 0.00008 -0.00004 0.00005 0.01361 D34 -3.13376 -0.00001 0.00042 -0.00042 0.00001 -3.13375 D35 -3.12576 0.00000 0.00036 -0.00041 -0.00004 -3.12580 D36 0.01010 0.00000 0.00071 -0.00079 -0.00008 0.01003 D37 -0.38860 -0.00007 -0.02398 -0.00457 -0.02857 -0.41717 D38 -2.37324 0.00008 -0.02413 -0.00292 -0.02704 -2.40028 D39 1.75044 -0.00010 -0.02313 -0.00635 -0.02953 1.72091 D40 -0.23420 0.00005 -0.02328 -0.00470 -0.02801 -0.26221 D41 -2.56788 -0.00008 -0.02339 -0.00512 -0.02852 -2.59640 D42 1.73067 0.00007 -0.02354 -0.00347 -0.02699 1.70367 D43 1.11112 0.00001 -0.00948 -0.00033 -0.00985 1.10128 D44 -3.06789 -0.00012 -0.00975 -0.00091 -0.01067 -3.07856 D45 -1.04784 0.00003 -0.00935 0.00037 -0.00900 -1.05685 D46 -0.48868 0.00005 0.02162 0.00352 0.02511 -0.46358 D47 1.40942 0.00006 0.02131 0.00422 0.02546 1.43488 Item Value Threshold Converged? Maximum Force 0.001322 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.077534 0.001800 NO RMS Displacement 0.012604 0.001200 NO Predicted change in Energy=-6.435229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023405 -1.035844 0.103303 2 6 0 -1.711751 -1.513604 0.086868 3 6 0 -0.636029 -0.625484 -0.078442 4 6 0 -0.893793 0.754023 -0.205968 5 6 0 -2.212168 1.225438 -0.185721 6 6 0 -3.276060 0.332581 -0.039650 7 1 0 1.060504 -1.238534 -1.222710 8 1 0 -3.852262 -1.731797 0.226723 9 1 0 -1.524907 -2.580324 0.194659 10 6 0 0.752155 -1.142741 -0.157287 11 6 0 0.260906 1.708919 -0.312380 12 1 0 -2.410176 2.292406 -0.282099 13 1 0 -4.299854 0.702184 -0.031725 14 1 0 -0.015820 2.759302 -0.089459 15 8 0 1.212026 1.405994 0.715205 16 16 0 1.981810 -0.085855 0.714931 17 8 0 3.114816 -0.054117 -0.214170 18 1 0 0.754835 1.669207 -1.302554 19 1 0 0.845330 -2.164882 0.254893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396051 0.000000 3 C 2.429195 1.404729 0.000000 4 C 2.799021 2.428362 1.409165 0.000000 5 C 2.419719 2.797691 2.433441 1.400269 0.000000 6 C 1.398877 2.423110 2.808763 2.424967 1.396566 7 H 4.298570 3.078320 2.136213 2.970409 4.225742 8 H 1.089305 2.156143 3.414851 3.888323 3.406649 9 H 2.153894 1.088311 2.164738 3.417116 3.885981 10 C 3.786052 2.503595 1.483519 2.511819 3.794246 11 C 4.300374 3.799398 2.511704 1.502158 2.523072 12 H 3.406147 3.887113 3.420987 2.161442 1.089457 13 H 2.160624 3.409113 3.897241 3.410908 2.157763 14 H 4.846221 4.600543 3.441156 2.192157 2.680662 15 O 4.927056 4.179394 2.858686 2.389164 3.545332 16 S 5.131154 4.009405 2.788140 3.134094 4.485546 17 O 6.224334 5.051384 3.796541 4.089267 5.478579 18 H 4.854774 4.259675 2.949332 2.181292 3.201149 19 H 4.032966 2.644061 2.162240 3.428841 4.586579 6 7 8 9 10 6 C 0.000000 7 H 4.761703 0.000000 8 H 2.159772 5.145817 0.000000 9 H 3.406824 3.239396 2.477419 0.000000 10 C 4.291495 1.113274 4.657801 2.715792 0.000000 11 C 3.805103 3.186775 5.389555 4.673738 2.897818 12 H 2.156259 5.039634 4.304965 4.975390 4.670777 13 H 1.088496 5.823939 2.488251 4.304235 5.379806 14 H 4.064556 4.292484 5.915084 5.556048 3.977477 15 O 4.675996 3.282073 5.977571 4.863384 2.732906 16 S 5.328196 2.435554 6.081436 4.334758 1.841148 17 O 6.404942 2.576857 7.179775 5.298669 2.602019 18 H 4.430531 2.924854 5.927129 5.049494 3.036231 19 H 4.828035 1.757194 4.717597 2.407124 1.106049 11 12 13 14 15 11 C 0.000000 12 H 2.734237 0.000000 13 H 4.678975 2.482414 0.000000 14 H 1.108862 2.447047 4.752684 0.000000 15 O 1.432594 3.860141 5.606610 1.996630 0.000000 16 S 2.690371 5.093107 6.374778 3.568261 1.678744 17 O 3.356001 6.003026 7.455374 4.210909 2.572211 18 H 1.107243 3.383341 5.300945 1.803833 2.085583 19 H 3.958495 5.545637 5.897044 5.010762 3.619048 16 17 18 19 16 S 0.000000 17 O 1.465584 0.000000 18 H 2.942100 3.118322 0.000000 19 H 2.413622 3.134631 4.139332 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 -2.998072 -0.931476 0.162300 2 6 0 -1.724337 -1.489941 0.041159 3 6 0 -0.605517 -0.665460 -0.163139 4 6 0 -0.779910 0.731587 -0.223059 5 6 0 -2.060509 1.283996 -0.097900 6 6 0 -3.169093 0.454823 0.086255 7 1 0 0.970228 -1.337425 -1.439420 8 1 0 -3.861152 -1.578200 0.315350 9 1 0 -1.601319 -2.569810 0.097479 10 6 0 0.737831 -1.265611 -0.353044 11 6 0 0.425711 1.615290 -0.371469 12 1 0 -2.193895 2.364353 -0.142085 13 1 0 -4.163821 0.887628 0.175801 14 1 0 0.233342 2.671139 -0.092632 15 8 0 1.418895 1.211615 0.578772 16 16 0 2.087579 -0.324571 0.473060 17 8 0 3.158266 -0.326739 -0.527720 18 1 0 0.851414 1.584648 -1.393147 19 1 0 0.790030 -2.307448 0.014648 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255785 0.6884637 0.5672100 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 341.0927348606 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000240 -0.000362 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789660845153E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 0.9977 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 0.000118016 -0.000302556 0.000048041 2 6 -0.000344755 -0.000134066 0.000028941 3 6 0.000238164 0.000459839 0.000000447 4 6 0.000164789 -0.000271805 0.000061171 5 6 -0.000279618 -0.000016332 0.000014059 6 6 -0.000005990 0.000323547 -0.000048710 7 1 -0.000047293 -0.000008298 0.000080977 8 1 -0.000003761 0.000022801 -0.000017889 9 1 0.000022454 -0.000036168 -0.000000888 10 6 0.000041833 -0.000175609 -0.000242226 11 6 0.000080537 0.000042659 -0.000202321 12 1 0.000010215 0.000029998 -0.000001985 13 1 0.000012983 -0.000026034 0.000017350 14 1 -0.000010780 -0.000039964 0.000004674 15 8 -0.000004407 0.000098750 0.000104291 16 16 0.000413425 -0.000096939 -0.000302958 17 8 -0.000416624 0.000026796 0.000340957 18 1 -0.000010313 -0.000008295 0.000072977 19 1 0.000021126 0.000111678 0.000043092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459839 RMS 0.000165626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537649 RMS 0.000079683 Search for a local minimum. Step number 41 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 DE= -1.05D-05 DEPred=-6.44D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 9.40D-02 DXNew= 1.2683D+00 2.8192D-01 Trust test= 1.63D+00 RLast= 9.40D-02 DXMaxT set to 7.54D-01 ITU= 1 1 1 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00114 0.00727 0.01086 0.01655 0.01774 Eigenvalues --- 0.02040 0.02066 0.02079 0.02115 0.02134 Eigenvalues --- 0.02166 0.03738 0.04561 0.05287 0.06861 Eigenvalues --- 0.07096 0.09560 0.10550 0.11118 0.11626 Eigenvalues --- 0.12926 0.13360 0.15954 0.15996 0.16003 Eigenvalues --- 0.16942 0.17784 0.21036 0.22003 0.22283 Eigenvalues --- 0.22723 0.23721 0.24555 0.25017 0.30995 Eigenvalues --- 0.32098 0.32573 0.33537 0.34576 0.34874 Eigenvalues --- 0.35013 0.35123 0.35472 0.38400 0.41390 Eigenvalues --- 0.43819 0.45833 0.46693 0.53443 0.60344 Eigenvalues --- 0.68916 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-1.08035439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35843 -0.26288 -0.09019 -0.11180 0.10644 Iteration 1 RMS(Cart)= 0.00150724 RMS(Int)= 0.00004322 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00004320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00008 -0.00042 -0.00025 -0.00068 2.63748 R2 2.64349 0.00024 0.00077 0.00015 0.00091 2.64441 R3 2.05849 -0.00001 0.00000 -0.00008 -0.00008 2.05841 R4 2.65455 0.00033 0.00085 0.00018 0.00103 2.65558 R5 2.05661 0.00004 0.00012 0.00001 0.00012 2.05673 R6 2.66294 -0.00017 -0.00072 -0.00013 -0.00088 2.66206 R7 2.80344 0.00004 0.00009 0.00007 0.00014 2.80359 R8 2.64613 0.00023 0.00055 0.00028 0.00084 2.64696 R9 2.83867 0.00007 0.00031 0.00009 0.00038 2.83905 R10 2.63913 -0.00007 -0.00047 -0.00016 -0.00063 2.63850 R11 2.05878 0.00003 0.00007 0.00003 0.00010 2.05888 R12 2.05696 -0.00002 -0.00002 -0.00009 -0.00010 2.05686 R13 2.10378 -0.00009 -0.00022 -0.00030 -0.00051 2.10327 R14 3.47926 0.00002 -0.00013 0.00034 0.00022 3.47948 R15 2.09013 -0.00009 0.00040 -0.00077 -0.00037 2.08976 R16 2.09545 -0.00003 -0.00009 -0.00011 -0.00021 2.09524 R17 2.70721 0.00006 -0.00025 0.00029 0.00005 2.70726 R18 2.09239 -0.00007 0.00006 -0.00029 -0.00023 2.09215 R19 3.17237 0.00006 0.00152 -0.00034 0.00121 3.17358 R20 2.76955 -0.00054 -0.00078 -0.00028 -0.00107 2.76849 A1 2.09817 -0.00002 -0.00004 0.00003 -0.00001 2.09815 A2 2.09162 0.00003 0.00035 0.00005 0.00041 2.09202 A3 2.09340 -0.00001 -0.00031 -0.00009 -0.00039 2.09301 A4 2.09961 0.00000 0.00005 -0.00004 0.00002 2.09963 A5 2.08929 0.00001 0.00011 0.00022 0.00033 2.08961 A6 2.09425 -0.00002 -0.00016 -0.00018 -0.00034 2.09391 A7 2.08232 -0.00001 -0.00012 0.00006 -0.00006 2.08225 A8 2.09715 -0.00005 0.00003 -0.00022 -0.00023 2.09693 A9 2.10329 0.00005 0.00006 0.00018 0.00030 2.10359 A10 2.09496 0.00001 0.00017 -0.00005 0.00012 2.09508 A11 2.08071 0.00000 -0.00012 -0.00008 -0.00014 2.08057 A12 2.10686 -0.00001 -0.00005 0.00012 0.00002 2.10688 A13 2.09846 0.00002 0.00003 -0.00005 -0.00002 2.09844 A14 2.09388 -0.00002 -0.00029 -0.00004 -0.00033 2.09355 A15 2.09085 0.00001 0.00026 0.00009 0.00034 2.09119 A16 2.09267 -0.00001 -0.00007 0.00005 -0.00003 2.09264 A17 2.09589 -0.00002 -0.00028 -0.00012 -0.00040 2.09549 A18 2.09461 0.00003 0.00034 0.00008 0.00042 2.09503 A19 1.91776 0.00000 0.00015 0.00038 0.00053 1.91828 A20 1.98191 -0.00006 -0.00093 -0.00032 -0.00117 1.98074 A21 1.96193 0.00004 0.00033 -0.00035 -0.00007 1.96187 A22 1.89419 0.00006 0.00089 0.00036 0.00124 1.89542 A23 1.82739 0.00001 0.00029 0.00031 0.00061 1.82800 A24 1.87306 -0.00005 -0.00061 -0.00031 -0.00096 1.87210 A25 1.97804 -0.00003 -0.00041 0.00025 -0.00021 1.97784 A26 1.90193 -0.00003 -0.00034 -0.00024 -0.00045 1.90148 A27 1.96433 0.00003 -0.00020 0.00027 0.00006 1.96439 A28 1.79444 -0.00001 0.00016 -0.00006 0.00005 1.79450 A29 1.90189 0.00001 0.00050 -0.00001 0.00050 1.90239 A30 1.91527 0.00002 0.00034 -0.00027 0.00004 1.91531 A31 2.08545 -0.00006 -0.00071 -0.00022 -0.00072 2.08473 A32 1.77619 0.00002 -0.00002 0.00022 0.00047 1.77666 A33 1.80126 0.00003 0.00077 -0.00001 0.00074 1.80200 A34 1.91277 -0.00003 -0.00166 0.00065 -0.00107 1.91170 D1 -0.00434 0.00000 0.00016 -0.00001 0.00015 -0.00419 D2 -3.13719 0.00001 0.00040 -0.00030 0.00010 -3.13709 D3 3.13600 -0.00001 0.00030 -0.00034 -0.00003 3.13596 D4 0.00314 0.00000 0.00054 -0.00063 -0.00009 0.00306 D5 -0.01133 0.00000 0.00028 0.00000 0.00028 -0.01106 D6 3.13603 0.00000 0.00024 0.00018 0.00042 3.13645 D7 3.13152 0.00001 0.00013 0.00033 0.00046 3.13198 D8 -0.00431 0.00001 0.00010 0.00051 0.00061 -0.00370 D9 0.01755 0.00000 -0.00072 0.00012 -0.00060 0.01695 D10 -3.09301 0.00002 -0.00018 -0.00069 -0.00085 -3.09386 D11 -3.13281 -0.00001 -0.00096 0.00042 -0.00055 -3.13335 D12 0.03982 0.00001 -0.00041 -0.00039 -0.00080 0.03902 D13 -0.01524 0.00000 0.00085 -0.00022 0.00063 -0.01461 D14 3.08768 0.00000 0.00098 -0.00034 0.00065 3.08833 D15 3.09520 -0.00002 0.00029 0.00058 0.00087 3.09607 D16 -0.08506 -0.00002 0.00042 0.00046 0.00089 -0.08417 D17 1.69346 -0.00001 0.00027 0.00007 0.00033 1.69379 D18 -2.46472 0.00003 0.00088 0.00060 0.00150 -2.46321 D19 -0.33408 -0.00005 -0.00039 -0.00034 -0.00071 -0.33480 D20 -1.41672 0.00001 0.00083 -0.00074 0.00008 -1.41663 D21 0.70829 0.00005 0.00144 -0.00022 0.00126 0.70954 D22 2.83892 -0.00003 0.00017 -0.00115 -0.00096 2.83796 D23 -0.00026 0.00001 -0.00042 0.00022 -0.00021 -0.00047 D24 3.13914 0.00000 -0.00045 0.00006 -0.00039 3.13875 D25 -3.10259 0.00000 -0.00056 0.00034 -0.00022 -3.10282 D26 0.03681 0.00000 -0.00058 0.00018 -0.00041 0.03640 D27 -2.82450 -0.00001 -0.00129 -0.00059 -0.00189 -2.82639 D28 -0.83813 -0.00006 -0.00154 -0.00067 -0.00222 -0.84036 D29 1.29056 -0.00003 -0.00147 -0.00100 -0.00245 1.28811 D30 0.27815 0.00000 -0.00115 -0.00071 -0.00187 0.27628 D31 2.26452 -0.00005 -0.00140 -0.00079 -0.00220 2.26232 D32 -1.88998 -0.00003 -0.00133 -0.00112 -0.00243 -1.89241 D33 0.01361 -0.00001 -0.00014 -0.00010 -0.00025 0.01336 D34 -3.13375 -0.00001 -0.00011 -0.00029 -0.00040 -3.13415 D35 -3.12580 0.00000 -0.00012 0.00006 -0.00006 -3.12586 D36 0.01003 0.00000 -0.00008 -0.00013 -0.00021 0.00981 D37 -0.41717 -0.00001 -0.00235 0.00009 -0.00228 -0.41945 D38 -2.40028 0.00001 -0.00080 -0.00069 -0.00153 -2.40181 D39 1.72091 0.00000 -0.00212 0.00062 -0.00149 1.71941 D40 -0.26221 0.00002 -0.00058 -0.00015 -0.00074 -0.26295 D41 -2.59640 0.00002 -0.00167 0.00100 -0.00068 -2.59708 D42 1.70367 0.00004 -0.00013 0.00022 0.00007 1.70375 D43 1.10128 0.00003 -0.00064 0.00041 -0.00017 1.10111 D44 -3.07856 -0.00002 -0.00119 0.00056 -0.00059 -3.07916 D45 -1.05685 0.00000 -0.00039 0.00041 0.00002 -1.05682 D46 -0.46358 -0.00001 0.00219 -0.00014 0.00197 -0.46160 D47 1.43488 0.00002 0.00249 0.00017 0.00265 1.43753 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.008822 0.001800 NO RMS Displacement 0.001508 0.001200 NO Predicted change in Energy=-1.121298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023278 -1.036062 0.103614 2 6 0 -1.711996 -1.513750 0.085956 3 6 0 -0.635907 -0.625236 -0.079488 4 6 0 -0.893719 0.753833 -0.206521 5 6 0 -2.212442 1.225532 -0.185013 6 6 0 -3.276038 0.332934 -0.038403 7 1 0 1.061024 -1.238423 -1.223544 8 1 0 -3.852342 -1.731703 0.227024 9 1 0 -1.524769 -2.580557 0.192874 10 6 0 0.752241 -1.142780 -0.158517 11 6 0 0.261161 1.708723 -0.313862 12 1 0 -2.410064 2.292687 -0.280715 13 1 0 -4.299878 0.702218 -0.029076 14 1 0 -0.015822 2.759224 -0.092370 15 8 0 1.211417 1.406936 0.714895 16 16 0 1.980325 -0.086085 0.716381 17 8 0 3.115211 -0.053489 -0.209501 18 1 0 0.755716 1.667372 -1.303518 19 1 0 0.845318 -2.164502 0.254200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395693 0.000000 3 C 2.429371 1.405274 0.000000 4 C 2.799095 2.428385 1.408700 0.000000 5 C 2.419828 2.797774 2.433503 1.400712 0.000000 6 C 1.399359 2.423208 2.808927 2.425050 1.396232 7 H 4.299282 3.078999 2.136455 2.970596 4.226725 8 H 1.089263 2.156034 3.415211 3.888355 3.406506 9 H 2.153825 1.088376 2.165072 3.417001 3.886130 10 C 3.786112 2.503966 1.483594 2.511698 3.794594 11 C 4.300659 3.799675 2.511379 1.502359 2.523646 12 H 3.406510 3.887250 3.420877 2.161685 1.089511 13 H 2.160770 3.408941 3.897352 3.411168 2.157675 14 H 4.846379 4.600773 3.440819 2.192105 2.680659 15 O 4.926921 4.179989 2.858911 2.388964 3.544792 16 S 5.129716 4.008603 2.787250 3.133263 4.484657 17 O 6.224511 5.051889 3.796668 4.089413 5.479086 18 H 4.854830 4.259081 2.948036 2.181419 3.202536 19 H 4.032628 2.644170 2.162109 3.428292 4.586407 6 7 8 9 10 6 C 0.000000 7 H 4.762755 0.000000 8 H 2.159931 5.146711 0.000000 9 H 3.407178 3.239428 2.477764 0.000000 10 C 4.291758 1.113003 4.658074 2.715779 0.000000 11 C 3.805319 3.186373 5.389804 4.673783 2.897647 12 H 2.156214 5.040449 4.305076 4.975595 4.670925 13 H 1.088441 5.825127 2.487940 4.304312 5.380025 14 H 4.064333 4.291891 5.915177 5.556217 3.977427 15 O 4.675275 3.283000 5.977518 4.864085 2.733997 16 S 5.326785 2.436454 6.080093 4.333837 1.841261 17 O 6.405206 2.579154 7.180094 5.298811 2.602457 18 H 4.431285 2.922884 5.927096 5.048237 3.034467 19 H 4.827875 1.757236 4.717632 2.407109 1.105855 11 12 13 14 15 11 C 0.000000 12 H 2.734512 0.000000 13 H 4.679448 2.482803 0.000000 14 H 1.108751 2.446534 4.752727 0.000000 15 O 1.432621 3.858876 5.605755 1.996616 0.000000 16 S 2.690401 5.091982 6.373231 3.568538 1.679385 17 O 3.355873 6.003190 7.455682 4.210516 2.571339 18 H 1.107120 3.385160 5.302335 1.803965 2.085541 19 H 3.958005 5.545284 5.896725 5.010463 3.619591 16 17 18 19 16 S 0.000000 17 O 1.465021 0.000000 18 H 2.941814 3.118566 0.000000 19 H 2.412814 3.134295 4.137362 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 -2.997717 -0.931639 0.162953 2 6 0 -1.724489 -1.490024 0.040241 3 6 0 -0.605301 -0.665219 -0.164482 4 6 0 -0.779681 0.731386 -0.223820 5 6 0 -2.060463 1.284112 -0.096989 6 6 0 -3.168693 0.455210 0.087970 7 1 0 0.970452 -1.337387 -1.441052 8 1 0 -3.860975 -1.578001 0.316234 9 1 0 -1.601194 -2.569977 0.095585 10 6 0 0.737894 -1.265710 -0.354978 11 6 0 0.426066 1.615050 -0.373472 12 1 0 -2.193364 2.364613 -0.140440 13 1 0 -4.163349 0.887692 0.179201 14 1 0 0.233490 2.671091 -0.095944 15 8 0 1.418783 1.212428 0.577743 16 16 0 2.086521 -0.324974 0.473554 17 8 0 3.159063 -0.326554 -0.524412 18 1 0 0.852029 1.582731 -1.394856 19 1 0 0.790106 -2.307162 0.013214 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4252278 0.6885842 0.5672698 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 341.0927392377 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000036 0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789675654432E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9977 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 0.000036731 -0.000064116 0.000001498 2 6 -0.000070917 -0.000038580 0.000011987 3 6 0.000036551 0.000108190 -0.000005215 4 6 0.000053094 -0.000022716 0.000000753 5 6 -0.000055613 -0.000009377 0.000012892 6 6 0.000019829 0.000079605 -0.000007090 7 1 -0.000006247 0.000014654 0.000032040 8 1 -0.000009034 0.000007315 -0.000006780 9 1 0.000016259 0.000003990 0.000000438 10 6 -0.000052522 -0.000007792 -0.000063143 11 6 -0.000022439 -0.000061104 -0.000069766 12 1 0.000013776 -0.000003655 -0.000007226 13 1 -0.000002905 -0.000009917 0.000005510 14 1 -0.000005478 0.000010240 -0.000010886 15 8 0.000011846 -0.000074481 0.000064948 16 16 0.000085852 0.000090310 -0.000057577 17 8 -0.000055408 -0.000013249 0.000044650 18 1 -0.000005131 0.000009919 0.000033530 19 1 0.000011755 -0.000019236 0.000019435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108190 RMS 0.000040409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071436 RMS 0.000018549 Search for a local minimum. Step number 42 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -1.48D-06 DEPred=-1.12D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.86D-03 DXNew= 1.2683D+00 2.6569D-02 Trust test= 1.32D+00 RLast= 8.86D-03 DXMaxT set to 7.54D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00116 0.00694 0.01111 0.01639 0.01764 Eigenvalues --- 0.02038 0.02059 0.02082 0.02112 0.02134 Eigenvalues --- 0.02166 0.03773 0.04671 0.05222 0.06897 Eigenvalues --- 0.06949 0.09450 0.10617 0.10800 0.11251 Eigenvalues --- 0.12844 0.13107 0.15932 0.15998 0.16003 Eigenvalues --- 0.16700 0.17796 0.20879 0.22004 0.22159 Eigenvalues --- 0.22718 0.23789 0.24760 0.25341 0.30056 Eigenvalues --- 0.32069 0.32343 0.33723 0.34582 0.34870 Eigenvalues --- 0.34999 0.35095 0.35320 0.38344 0.41443 Eigenvalues --- 0.43701 0.45739 0.46573 0.52748 0.55960 Eigenvalues --- 0.68263 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-7.42971286D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05494 -0.03858 -0.03957 -0.00130 0.02451 Iteration 1 RMS(Cart)= 0.00115742 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00001795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63748 -0.00002 -0.00001 -0.00012 -0.00013 2.63734 R2 2.64441 0.00005 0.00008 0.00012 0.00019 2.64460 R3 2.05841 0.00000 -0.00002 0.00001 -0.00001 2.05840 R4 2.65558 0.00005 0.00009 0.00015 0.00025 2.65583 R5 2.05673 0.00000 0.00003 -0.00002 0.00001 2.05674 R6 2.66206 -0.00007 -0.00011 -0.00011 -0.00023 2.66183 R7 2.80359 -0.00001 0.00005 0.00001 0.00006 2.80365 R8 2.64696 0.00002 0.00005 0.00007 0.00013 2.64709 R9 2.83905 -0.00005 0.00002 -0.00011 -0.00011 2.83894 R10 2.63850 -0.00003 -0.00001 -0.00013 -0.00015 2.63835 R11 2.05888 -0.00001 0.00002 -0.00003 -0.00001 2.05887 R12 2.05686 0.00000 -0.00003 0.00001 -0.00002 2.05684 R13 2.10327 -0.00003 -0.00004 -0.00010 -0.00014 2.10313 R14 3.47948 0.00003 0.00001 0.00020 0.00022 3.47970 R15 2.08976 0.00003 0.00003 0.00013 0.00016 2.08992 R16 2.09524 0.00001 -0.00002 0.00002 0.00000 2.09523 R17 2.70726 0.00004 0.00013 0.00007 0.00019 2.70745 R18 2.09215 -0.00003 -0.00004 -0.00006 -0.00011 2.09205 R19 3.17358 -0.00006 0.00010 -0.00032 -0.00022 3.17336 R20 2.76849 -0.00007 0.00001 -0.00006 -0.00005 2.76844 A1 2.09815 -0.00001 -0.00002 0.00000 -0.00002 2.09813 A2 2.09202 0.00002 -0.00005 0.00017 0.00012 2.09215 A3 2.09301 -0.00001 0.00007 -0.00017 -0.00010 2.09291 A4 2.09963 -0.00001 0.00004 -0.00003 0.00001 2.09964 A5 2.08961 0.00002 -0.00006 0.00019 0.00012 2.08974 A6 2.09391 -0.00001 0.00003 -0.00016 -0.00013 2.09378 A7 2.08225 0.00001 -0.00004 0.00002 -0.00003 2.08222 A8 2.09693 -0.00001 -0.00020 -0.00010 -0.00032 2.09660 A9 2.10359 0.00000 0.00022 0.00009 0.00035 2.10394 A10 2.09508 0.00001 0.00003 0.00001 0.00004 2.09511 A11 2.08057 -0.00001 -0.00005 0.00004 0.00002 2.08059 A12 2.10688 0.00000 0.00002 -0.00006 -0.00006 2.10682 A13 2.09844 0.00000 0.00002 -0.00001 0.00002 2.09846 A14 2.09355 -0.00001 0.00004 -0.00017 -0.00013 2.09342 A15 2.09119 0.00001 -0.00006 0.00018 0.00011 2.09131 A16 2.09264 0.00000 -0.00003 0.00003 -0.00001 2.09263 A17 2.09549 -0.00001 0.00007 -0.00017 -0.00010 2.09539 A18 2.09503 0.00001 -0.00004 0.00015 0.00011 2.09515 A19 1.91828 -0.00001 -0.00019 0.00008 -0.00013 1.91815 A20 1.98074 0.00001 0.00027 -0.00001 0.00033 1.98107 A21 1.96187 0.00001 -0.00012 0.00014 0.00000 1.96186 A22 1.89542 -0.00001 0.00011 -0.00023 -0.00012 1.89530 A23 1.82800 0.00001 0.00013 0.00011 0.00025 1.82825 A24 1.87210 -0.00002 -0.00020 -0.00010 -0.00033 1.87177 A25 1.97784 -0.00002 0.00000 -0.00005 -0.00007 1.97777 A26 1.90148 0.00001 -0.00024 -0.00010 -0.00031 1.90117 A27 1.96439 0.00002 0.00005 0.00016 0.00021 1.96460 A28 1.79450 0.00000 0.00014 0.00003 0.00015 1.79465 A29 1.90239 -0.00001 -0.00004 -0.00001 -0.00005 1.90235 A30 1.91531 -0.00001 0.00010 -0.00004 0.00005 1.91536 A31 2.08473 -0.00001 -0.00067 0.00013 -0.00047 2.08426 A32 1.77666 -0.00002 -0.00010 -0.00009 -0.00008 1.77658 A33 1.80200 0.00000 0.00008 -0.00012 -0.00005 1.80195 A34 1.91170 0.00002 -0.00026 0.00036 0.00008 1.91178 D1 -0.00419 0.00000 -0.00001 -0.00016 -0.00017 -0.00436 D2 -3.13709 0.00000 0.00004 -0.00015 -0.00011 -3.13721 D3 3.13596 0.00000 -0.00004 -0.00013 -0.00017 3.13580 D4 0.00306 0.00000 0.00001 -0.00012 -0.00011 0.00295 D5 -0.01106 0.00000 0.00008 0.00015 0.00023 -0.01083 D6 3.13645 0.00000 0.00012 0.00007 0.00019 3.13664 D7 3.13198 0.00000 0.00011 0.00011 0.00023 3.13220 D8 -0.00370 0.00000 0.00015 0.00003 0.00018 -0.00351 D9 0.01695 0.00000 -0.00009 0.00003 -0.00006 0.01689 D10 -3.09386 0.00001 0.00019 -0.00008 0.00012 -3.09374 D11 -3.13335 0.00000 -0.00014 0.00002 -0.00012 -3.13347 D12 0.03902 0.00000 0.00014 -0.00009 0.00006 0.03908 D13 -0.01461 0.00000 0.00013 0.00011 0.00023 -0.01438 D14 3.08833 0.00000 0.00020 -0.00023 -0.00002 3.08830 D15 3.09607 0.00000 -0.00017 0.00022 0.00004 3.09612 D16 -0.08417 0.00000 -0.00009 -0.00012 -0.00021 -0.08438 D17 1.69379 0.00001 -0.00181 0.00017 -0.00165 1.69214 D18 -2.46321 0.00000 -0.00162 -0.00008 -0.00168 -2.46490 D19 -0.33480 -0.00001 -0.00178 -0.00010 -0.00188 -0.33667 D20 -1.41663 0.00001 -0.00152 0.00005 -0.00147 -1.41810 D21 0.70954 0.00001 -0.00133 -0.00019 -0.00150 0.70805 D22 2.83796 0.00000 -0.00149 -0.00021 -0.00169 2.83627 D23 -0.00047 0.00000 -0.00006 -0.00012 -0.00018 -0.00064 D24 3.13875 0.00000 -0.00006 0.00002 -0.00004 3.13871 D25 -3.10282 0.00000 -0.00013 0.00022 0.00008 -3.10273 D26 0.03640 0.00000 -0.00014 0.00036 0.00021 0.03662 D27 -2.82639 -0.00001 0.00003 0.00027 0.00030 -2.82609 D28 -0.84036 -0.00001 0.00006 0.00022 0.00026 -0.84010 D29 1.28811 0.00000 0.00004 0.00021 0.00025 1.28836 D30 0.27628 -0.00001 0.00011 -0.00006 0.00004 0.27632 D31 2.26232 -0.00001 0.00013 -0.00012 0.00000 2.26232 D32 -1.89241 0.00000 0.00012 -0.00013 -0.00001 -1.89241 D33 0.01336 0.00000 -0.00005 -0.00001 -0.00005 0.01331 D34 -3.13415 0.00000 -0.00009 0.00007 -0.00001 -3.13416 D35 -3.12586 0.00000 -0.00004 -0.00015 -0.00019 -3.12605 D36 0.00981 0.00000 -0.00008 -0.00007 -0.00015 0.00967 D37 -0.41945 0.00001 0.00251 0.00045 0.00295 -0.41650 D38 -2.40181 0.00000 0.00279 0.00013 0.00291 -2.39890 D39 1.71941 0.00001 0.00252 0.00038 0.00291 1.72233 D40 -0.26295 0.00000 0.00281 0.00006 0.00287 -0.26008 D41 -2.59708 0.00001 0.00263 0.00035 0.00298 -2.59409 D42 1.70375 -0.00001 0.00292 0.00003 0.00294 1.70669 D43 1.10111 0.00003 0.00164 0.00024 0.00191 1.10302 D44 -3.07916 0.00001 0.00161 0.00015 0.00177 -3.07739 D45 -1.05682 0.00000 0.00168 0.00013 0.00182 -1.05500 D46 -0.46160 -0.00001 -0.00264 -0.00049 -0.00315 -0.46475 D47 1.43753 -0.00001 -0.00269 -0.00053 -0.00321 1.43432 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007085 0.001800 NO RMS Displacement 0.001157 0.001200 YES Predicted change in Energy=-1.588123D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023283 -1.036075 0.103092 2 6 0 -1.712059 -1.513733 0.085885 3 6 0 -0.635807 -0.625138 -0.079171 4 6 0 -0.893586 0.753804 -0.206320 5 6 0 -2.212364 1.225565 -0.185057 6 6 0 -3.275975 0.333051 -0.038786 7 1 0 1.060538 -1.240379 -1.222764 8 1 0 -3.852477 -1.731635 0.226027 9 1 0 -1.524736 -2.580530 0.192779 10 6 0 0.752220 -1.143161 -0.157823 11 6 0 0.261250 1.708711 -0.313198 12 1 0 -2.409799 2.292743 -0.280827 13 1 0 -4.299830 0.702264 -0.029624 14 1 0 -0.015878 2.759135 -0.091529 15 8 0 1.211069 1.406408 0.715950 16 16 0 1.981333 -0.085782 0.715053 17 8 0 3.114164 -0.051797 -0.213251 18 1 0 0.756179 1.667713 -1.302619 19 1 0 0.845197 -2.164292 0.256600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395622 0.000000 3 C 2.429429 1.405404 0.000000 4 C 2.799109 2.428375 1.408580 0.000000 5 C 2.419841 2.797761 2.433484 1.400780 0.000000 6 C 1.399459 2.423218 2.808957 2.425052 1.396154 7 H 4.298514 3.078080 2.136332 2.971284 4.227245 8 H 1.089257 2.156041 3.415325 3.888364 3.406464 9 H 2.153840 1.088381 2.165112 3.416931 3.886123 10 C 3.786022 2.503874 1.483628 2.511872 3.794780 11 C 4.300615 3.799652 2.511240 1.502303 2.523611 12 H 3.406579 3.887233 3.420781 2.161663 1.089505 13 H 2.160789 3.408892 3.897373 3.411214 2.157665 14 H 4.846233 4.600641 3.440605 2.192008 2.680510 15 O 4.926566 4.179579 2.858382 2.388733 3.544631 16 S 5.130666 4.009494 2.787673 3.133527 4.485189 17 O 6.223916 5.051650 3.795917 4.087921 5.477622 18 H 4.854979 4.259312 2.948155 2.181473 3.202606 19 H 4.032564 2.644225 2.162201 3.428257 4.586378 6 7 8 9 10 6 C 0.000000 7 H 4.762649 0.000000 8 H 2.159956 5.145682 0.000000 9 H 3.407259 3.237809 2.477924 0.000000 10 C 4.291820 1.112929 4.657990 2.715415 0.000000 11 C 3.805220 3.187994 5.389758 4.673686 2.897993 12 H 2.156209 5.041175 4.305095 4.975584 4.671073 13 H 1.088431 5.825032 2.487840 4.304341 5.380077 14 H 4.064098 4.293539 5.915010 5.556033 3.977723 15 O 4.674963 3.284320 5.977193 4.863540 2.733921 16 S 5.327568 2.436410 6.081227 4.334635 1.841380 17 O 6.404094 2.578609 7.179757 5.298938 2.602485 18 H 4.431350 2.925067 5.927229 5.048402 3.035060 19 H 4.827839 1.757413 4.717655 2.407054 1.105938 11 12 13 14 15 11 C 0.000000 12 H 2.734345 0.000000 13 H 4.679401 2.482931 0.000000 14 H 1.108750 2.446265 4.752557 0.000000 15 O 1.432721 3.858735 5.605507 1.996819 0.000000 16 S 2.690017 5.092269 6.374055 3.568330 1.679268 17 O 3.353878 6.001300 7.454504 4.208719 2.571293 18 H 1.107064 3.384987 5.302437 1.803888 2.085624 19 H 3.958006 5.545177 5.896641 5.010266 3.618669 16 17 18 19 16 S 0.000000 17 O 1.464995 0.000000 18 H 2.940536 3.115049 0.000000 19 H 2.412713 3.135539 4.138037 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 -2.998014 -0.931238 0.162350 2 6 0 -1.724877 -1.489849 0.040531 3 6 0 -0.605312 -0.665226 -0.163755 4 6 0 -0.779429 0.731270 -0.223603 5 6 0 -2.060215 1.284314 -0.097449 6 6 0 -3.168657 0.455740 0.087121 7 1 0 0.969941 -1.340002 -1.439360 8 1 0 -3.861571 -1.577310 0.315127 9 1 0 -1.601680 -2.569804 0.096141 10 6 0 0.737701 -1.266471 -0.353418 11 6 0 0.426486 1.614698 -0.372726 12 1 0 -2.192743 2.364840 -0.141280 13 1 0 -4.163294 0.888347 0.177846 14 1 0 0.233883 2.670765 -0.095321 15 8 0 1.418469 1.211644 0.579223 16 16 0 2.087228 -0.325056 0.473137 17 8 0 3.157895 -0.325447 -0.526804 18 1 0 0.853095 1.582374 -1.393779 19 1 0 0.789703 -2.307314 0.016774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253685 0.6885807 0.5673001 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 341.0981553479 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000016 0.000038 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.789677710719E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9977 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 0.000028016 -0.000019951 0.000003632 2 6 -0.000026652 -0.000008813 0.000001673 3 6 0.000008967 -0.000006472 0.000001199 4 6 0.000030175 -0.000005651 0.000004630 5 6 -0.000038855 -0.000004188 0.000000460 6 6 0.000016732 0.000027814 -0.000006227 7 1 0.000005373 0.000005126 0.000002699 8 1 -0.000005519 0.000003752 -0.000002486 9 1 0.000008243 0.000007908 0.000001309 10 6 -0.000032390 -0.000004280 0.000001885 11 6 -0.000014822 -0.000025497 -0.000016071 12 1 0.000005872 -0.000001383 -0.000002900 13 1 -0.000004568 -0.000004610 0.000003216 14 1 0.000006728 0.000009496 -0.000003732 15 8 0.000006778 -0.000032954 0.000018932 16 16 0.000030111 0.000049574 -0.000034003 17 8 -0.000021564 -0.000010724 0.000021249 18 1 0.000003779 0.000005848 0.000012139 19 1 -0.000006405 0.000015005 -0.000007606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049574 RMS 0.000016727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033383 RMS 0.000008270 Search for a local minimum. Step number 43 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 DE= -2.06D-07 DEPred=-1.59D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.00D-02 DXMaxT set to 7.54D-01 ITU= 0 1 1 1 1 1 0 -1 0 0 -1 1 0 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00109 0.00659 0.01099 0.01664 0.01746 Eigenvalues --- 0.02033 0.02059 0.02084 0.02105 0.02138 Eigenvalues --- 0.02167 0.03794 0.04532 0.05282 0.06907 Eigenvalues --- 0.07000 0.09486 0.10351 0.10796 0.11229 Eigenvalues --- 0.12328 0.13101 0.15910 0.16001 0.16004 Eigenvalues --- 0.16825 0.17803 0.21433 0.22003 0.22188 Eigenvalues --- 0.22784 0.23795 0.24843 0.25350 0.28846 Eigenvalues --- 0.32092 0.32385 0.33604 0.34609 0.34881 Eigenvalues --- 0.34994 0.35096 0.35349 0.38185 0.41811 Eigenvalues --- 0.43510 0.45803 0.46562 0.51740 0.54969 Eigenvalues --- 0.68541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-1.54176703D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21813 -0.17140 -0.07756 0.01728 0.01356 Iteration 1 RMS(Cart)= 0.00027428 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00002 -0.00002 -0.00006 -0.00007 2.63727 R2 2.64460 0.00002 0.00004 0.00004 0.00008 2.64467 R3 2.05840 0.00000 -0.00001 0.00001 0.00000 2.05840 R4 2.65583 0.00000 0.00003 0.00002 0.00006 2.65588 R5 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R6 2.66183 -0.00001 -0.00006 0.00001 -0.00005 2.66178 R7 2.80365 -0.00003 0.00000 -0.00004 -0.00004 2.80361 R8 2.64709 0.00002 0.00002 0.00005 0.00007 2.64717 R9 2.83894 -0.00001 -0.00001 -0.00001 -0.00002 2.83892 R10 2.63835 -0.00002 -0.00001 -0.00006 -0.00007 2.63828 R11 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05684 0.00000 -0.00001 0.00001 0.00000 2.05684 R13 2.10313 0.00000 -0.00003 0.00001 -0.00002 2.10311 R14 3.47970 0.00001 0.00005 0.00007 0.00012 3.47982 R15 2.08992 -0.00002 0.00000 -0.00006 -0.00006 2.08986 R16 2.09523 0.00001 0.00000 0.00002 0.00002 2.09525 R17 2.70745 0.00001 0.00009 -0.00001 0.00008 2.70753 R18 2.09205 -0.00001 -0.00004 -0.00001 -0.00005 2.09200 R19 3.17336 -0.00003 -0.00009 -0.00010 -0.00019 3.17316 R20 2.76844 -0.00003 0.00002 -0.00006 -0.00004 2.76840 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09814 A2 2.09215 0.00001 0.00001 0.00005 0.00006 2.09221 A3 2.09291 -0.00001 -0.00001 -0.00007 -0.00008 2.09283 A4 2.09964 -0.00001 -0.00001 -0.00002 -0.00003 2.09961 A5 2.08974 0.00001 0.00003 0.00007 0.00010 2.08984 A6 2.09378 -0.00001 -0.00002 -0.00005 -0.00007 2.09371 A7 2.08222 0.00001 0.00002 0.00001 0.00003 2.08225 A8 2.09660 0.00000 -0.00005 0.00002 -0.00003 2.09657 A9 2.10394 -0.00001 0.00003 -0.00003 0.00000 2.10394 A10 2.09511 0.00000 0.00001 -0.00001 -0.00001 2.09511 A11 2.08059 0.00000 -0.00007 0.00004 -0.00003 2.08056 A12 2.10682 0.00000 0.00006 -0.00002 0.00004 2.10686 A13 2.09846 0.00000 -0.00001 -0.00001 -0.00002 2.09843 A14 2.09342 0.00000 -0.00001 -0.00004 -0.00005 2.09337 A15 2.09131 0.00001 0.00002 0.00005 0.00007 2.09138 A16 2.09263 0.00000 0.00000 0.00002 0.00002 2.09265 A17 2.09539 -0.00001 -0.00001 -0.00006 -0.00007 2.09532 A18 2.09515 0.00001 0.00001 0.00005 0.00006 2.09520 A19 1.91815 0.00000 -0.00003 0.00003 0.00000 1.91815 A20 1.98107 0.00001 0.00009 0.00001 0.00011 1.98117 A21 1.96186 -0.00001 -0.00004 0.00000 -0.00003 1.96183 A22 1.89530 -0.00001 -0.00002 -0.00009 -0.00011 1.89519 A23 1.82825 0.00000 0.00005 -0.00001 0.00004 1.82830 A24 1.87177 0.00000 -0.00006 0.00005 -0.00002 1.87175 A25 1.97777 0.00000 0.00004 0.00003 0.00007 1.97784 A26 1.90117 0.00001 -0.00015 0.00001 -0.00014 1.90103 A27 1.96460 0.00001 0.00008 0.00006 0.00014 1.96475 A28 1.79465 -0.00001 0.00005 -0.00003 0.00002 1.79467 A29 1.90235 -0.00001 -0.00004 -0.00003 -0.00008 1.90227 A30 1.91536 -0.00001 0.00001 -0.00005 -0.00003 1.91533 A31 2.08426 -0.00001 -0.00023 0.00006 -0.00017 2.08409 A32 1.77658 -0.00001 -0.00008 -0.00001 -0.00009 1.77649 A33 1.80195 0.00000 -0.00008 0.00002 -0.00006 1.80189 A34 1.91178 0.00001 0.00010 0.00010 0.00020 1.91198 D1 -0.00436 0.00000 -0.00004 0.00004 0.00000 -0.00436 D2 -3.13721 0.00000 -0.00003 0.00001 -0.00002 -3.13723 D3 3.13580 0.00000 -0.00007 0.00001 -0.00006 3.13573 D4 0.00295 0.00000 -0.00006 -0.00003 -0.00009 0.00286 D5 -0.01083 0.00000 0.00004 -0.00005 -0.00001 -0.01084 D6 3.13664 0.00000 0.00005 0.00000 0.00004 3.13669 D7 3.13220 0.00000 0.00007 -0.00001 0.00006 3.13226 D8 -0.00351 0.00000 0.00007 0.00004 0.00011 -0.00340 D9 0.01689 0.00000 0.00001 0.00002 0.00004 0.01692 D10 -3.09374 0.00000 0.00009 0.00002 0.00011 -3.09363 D11 -3.13347 0.00000 0.00000 0.00006 0.00007 -3.13340 D12 0.03908 0.00000 0.00008 0.00006 0.00014 0.03923 D13 -0.01438 0.00000 0.00001 -0.00009 -0.00007 -0.01445 D14 3.08830 0.00000 -0.00005 -0.00006 -0.00012 3.08819 D15 3.09612 0.00000 -0.00007 -0.00008 -0.00015 3.09597 D16 -0.08438 0.00000 -0.00013 -0.00006 -0.00020 -0.08458 D17 1.69214 0.00000 -0.00031 0.00011 -0.00020 1.69194 D18 -2.46490 0.00000 -0.00029 0.00002 -0.00027 -2.46517 D19 -0.33667 0.00000 -0.00033 0.00010 -0.00023 -0.33691 D20 -1.41810 0.00000 -0.00023 0.00011 -0.00012 -1.41822 D21 0.70805 0.00000 -0.00021 0.00002 -0.00019 0.70786 D22 2.83627 0.00000 -0.00025 0.00010 -0.00015 2.83611 D23 -0.00064 0.00000 -0.00001 0.00008 0.00007 -0.00058 D24 3.13871 0.00000 0.00000 0.00007 0.00007 3.13878 D25 -3.10273 0.00000 0.00006 0.00006 0.00011 -3.10262 D26 0.03662 0.00000 0.00007 0.00005 0.00012 0.03674 D27 -2.82609 0.00000 -0.00008 0.00012 0.00003 -2.82606 D28 -0.84010 0.00000 -0.00009 0.00010 0.00001 -0.84008 D29 1.28836 0.00000 -0.00012 0.00009 -0.00003 1.28832 D30 0.27632 0.00000 -0.00015 0.00014 -0.00001 0.27631 D31 2.26232 0.00000 -0.00016 0.00012 -0.00003 2.26229 D32 -1.89241 0.00000 -0.00019 0.00011 -0.00008 -1.89249 D33 0.01331 0.00000 -0.00002 -0.00001 -0.00003 0.01328 D34 -3.13416 0.00000 -0.00002 -0.00006 -0.00008 -3.13424 D35 -3.12605 0.00000 -0.00003 -0.00001 -0.00003 -3.12608 D36 0.00967 0.00000 -0.00003 -0.00006 -0.00009 0.00958 D37 -0.41650 0.00000 0.00073 -0.00002 0.00071 -0.41578 D38 -2.39890 -0.00001 0.00068 -0.00013 0.00055 -2.39836 D39 1.72233 0.00001 0.00074 -0.00004 0.00070 1.72303 D40 -0.26008 0.00000 0.00069 -0.00015 0.00054 -0.25954 D41 -2.59409 0.00001 0.00076 -0.00007 0.00070 -2.59340 D42 1.70669 -0.00001 0.00071 -0.00018 0.00053 1.70721 D43 1.10302 0.00001 0.00082 -0.00007 0.00075 1.10376 D44 -3.07739 0.00001 0.00082 -0.00005 0.00077 -3.07661 D45 -1.05500 0.00000 0.00080 -0.00012 0.00068 -1.05432 D46 -0.46475 -0.00001 -0.00101 0.00002 -0.00099 -0.46574 D47 1.43432 -0.00001 -0.00109 0.00007 -0.00102 1.43329 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001673 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-2.919626D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6793 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8712 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.733 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3027 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1266 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5467 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.041 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2091 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7118 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2327 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9441 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.823 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8991 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.057 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.043 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9018 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5067 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4064 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5926 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7511 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2444 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3179 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9289 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5635 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8259 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9964 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.7423 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4193 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7908 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.244 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2497 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7488 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6679 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1688 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6205 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7163 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4619 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9675 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5346 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2394 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8239 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9468 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3945 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8348 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9526 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2283 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.29 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2511 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.568 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5063 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0369 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8347 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7736 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.098 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9231 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.134 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8173 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8322 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6214 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4273 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7624 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5743 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1094 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5539 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8635 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.447 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.6821 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.9014 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.6305 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.7859 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.1982 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.3212 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.4472 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6283 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 82.1802 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023283 -1.036075 0.103092 2 6 0 -1.712059 -1.513733 0.085885 3 6 0 -0.635807 -0.625138 -0.079171 4 6 0 -0.893586 0.753804 -0.206320 5 6 0 -2.212364 1.225565 -0.185057 6 6 0 -3.275975 0.333051 -0.038786 7 1 0 1.060538 -1.240379 -1.222764 8 1 0 -3.852477 -1.731635 0.226027 9 1 0 -1.524736 -2.580530 0.192779 10 6 0 0.752220 -1.143161 -0.157823 11 6 0 0.261250 1.708711 -0.313198 12 1 0 -2.409799 2.292743 -0.280827 13 1 0 -4.299830 0.702264 -0.029624 14 1 0 -0.015878 2.759135 -0.091529 15 8 0 1.211069 1.406408 0.715950 16 16 0 1.981333 -0.085782 0.715053 17 8 0 3.114164 -0.051797 -0.213251 18 1 0 0.756179 1.667713 -1.302619 19 1 0 0.845197 -2.164292 0.256600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395622 0.000000 3 C 2.429429 1.405404 0.000000 4 C 2.799109 2.428375 1.408580 0.000000 5 C 2.419841 2.797761 2.433484 1.400780 0.000000 6 C 1.399459 2.423218 2.808957 2.425052 1.396154 7 H 4.298514 3.078080 2.136332 2.971284 4.227245 8 H 1.089257 2.156041 3.415325 3.888364 3.406464 9 H 2.153840 1.088381 2.165112 3.416931 3.886123 10 C 3.786022 2.503874 1.483628 2.511872 3.794780 11 C 4.300615 3.799652 2.511240 1.502303 2.523611 12 H 3.406579 3.887233 3.420781 2.161663 1.089505 13 H 2.160789 3.408892 3.897373 3.411214 2.157665 14 H 4.846233 4.600641 3.440605 2.192008 2.680510 15 O 4.926566 4.179579 2.858382 2.388733 3.544631 16 S 5.130666 4.009494 2.787673 3.133527 4.485189 17 O 6.223916 5.051650 3.795917 4.087921 5.477622 18 H 4.854979 4.259312 2.948155 2.181473 3.202606 19 H 4.032564 2.644225 2.162201 3.428257 4.586378 6 7 8 9 10 6 C 0.000000 7 H 4.762649 0.000000 8 H 2.159956 5.145682 0.000000 9 H 3.407259 3.237809 2.477924 0.000000 10 C 4.291820 1.112929 4.657990 2.715415 0.000000 11 C 3.805220 3.187994 5.389758 4.673686 2.897993 12 H 2.156209 5.041175 4.305095 4.975584 4.671073 13 H 1.088431 5.825032 2.487840 4.304341 5.380077 14 H 4.064098 4.293539 5.915010 5.556033 3.977723 15 O 4.674963 3.284320 5.977193 4.863540 2.733921 16 S 5.327568 2.436410 6.081227 4.334635 1.841380 17 O 6.404094 2.578609 7.179757 5.298938 2.602485 18 H 4.431350 2.925067 5.927229 5.048402 3.035060 19 H 4.827839 1.757413 4.717655 2.407054 1.105938 11 12 13 14 15 11 C 0.000000 12 H 2.734345 0.000000 13 H 4.679401 2.482931 0.000000 14 H 1.108750 2.446265 4.752557 0.000000 15 O 1.432721 3.858735 5.605507 1.996819 0.000000 16 S 2.690017 5.092269 6.374055 3.568330 1.679268 17 O 3.353878 6.001300 7.454504 4.208719 2.571293 18 H 1.107064 3.384987 5.302437 1.803888 2.085624 19 H 3.958006 5.545177 5.896641 5.010266 3.618669 16 17 18 19 16 S 0.000000 17 O 1.464995 0.000000 18 H 2.940536 3.115049 0.000000 19 H 2.412713 3.135539 4.138037 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 -2.998014 -0.931238 0.162350 2 6 0 -1.724877 -1.489849 0.040531 3 6 0 -0.605312 -0.665226 -0.163755 4 6 0 -0.779429 0.731270 -0.223603 5 6 0 -2.060215 1.284314 -0.097449 6 6 0 -3.168657 0.455740 0.087121 7 1 0 0.969941 -1.340002 -1.439360 8 1 0 -3.861571 -1.577310 0.315127 9 1 0 -1.601680 -2.569804 0.096141 10 6 0 0.737701 -1.266471 -0.353418 11 6 0 0.426486 1.614698 -0.372726 12 1 0 -2.192743 2.364840 -0.141280 13 1 0 -4.163294 0.888347 0.177846 14 1 0 0.233883 2.670765 -0.095321 15 8 0 1.418469 1.211644 0.579223 16 16 0 2.087228 -0.325056 0.473137 17 8 0 3.157895 -0.325447 -0.526804 18 1 0 0.853095 1.582374 -1.393779 19 1 0 0.789703 -2.307314 0.016774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253685 0.6885807 0.5673001 ********************************************************************** 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 -- -1.16073 -1.11126 -1.07098 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45467 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01078 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08388 0.11190 0.12386 0.13383 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17406 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20766 Alpha virt. eigenvalues -- 0.20972 0.21363 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22958 0.23360 0.26547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16073 -1.11126 -1.07098 -1.00381 -0.98287 1 1 C 1S 0.02882 0.30696 -0.21957 -0.15101 0.36055 2 1PX 0.01699 0.09888 -0.04656 0.06041 0.04430 3 1PY 0.00712 0.06951 -0.03947 -0.11448 -0.02417 4 1PZ -0.00255 -0.01733 0.00893 -0.00025 -0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18945 0.29217 6 1PX 0.02542 -0.00044 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00469 0.00589 8 1PZ -0.00426 -0.00905 0.00014 -0.02323 0.01417 9 3 C 1S 0.15801 0.36638 -0.05443 0.40560 -0.04525 10 1PX 0.04852 -0.09682 0.08981 0.10180 -0.07736 11 1PY 0.02177 0.06031 0.05208 -0.11164 -0.16548 12 1PZ -0.00246 0.00855 -0.00771 -0.01290 0.02783 13 4 C 1S 0.13611 0.38618 0.06615 -0.01070 -0.39828 14 1PX 0.04635 -0.06548 0.14803 0.11088 -0.00905 15 1PY -0.02673 -0.06332 0.06627 -0.16874 -0.10192 16 1PZ 0.00314 0.01562 -0.00186 -0.01147 0.01944 17 5 C 1S 0.04610 0.33293 -0.10997 -0.30105 -0.25348 18 1PX 0.02293 0.03505 0.06223 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06337 0.03181 -0.03079 20 1PZ -0.00045 0.00340 -0.00728 -0.01174 0.02355 21 6 C 1S 0.02687 0.30640 -0.20263 -0.33281 0.12033 22 1PX 0.01673 0.11472 -0.04469 -0.04996 -0.05324 23 1PY -0.00481 -0.04468 0.04224 -0.01896 -0.15166 24 1PZ -0.00146 -0.01058 0.00321 0.00641 0.01720 25 7 H 1S 0.09760 0.02876 -0.01006 0.17638 -0.02082 26 8 H 1S 0.00604 0.08676 -0.07204 -0.05849 0.15380 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12473 28 10 C 1S 0.23193 0.08726 -0.01221 0.44146 -0.02784 29 1PX 0.04993 -0.09981 -0.01380 -0.11242 0.00168 30 1PY 0.07259 0.02397 0.02894 0.01409 -0.02586 31 1PZ 0.02523 0.00377 0.00256 0.01311 0.01612 32 11 C 1S 0.16106 0.18111 0.35714 -0.09944 -0.26633 33 1PX 0.04581 -0.04943 0.10915 -0.02861 0.18801 34 1PY -0.07155 -0.04999 -0.06429 -0.03240 0.00294 35 1PZ 0.03866 0.02532 0.10941 -0.04077 0.06856 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12624 -0.12389 37 13 H 1S 0.00539 0.08616 -0.06563 -0.13327 0.04944 38 14 H 1S 0.04340 0.06848 0.13040 -0.06315 -0.12680 39 15 O 1S 0.32440 0.07907 0.59709 -0.20640 0.41903 40 1PX -0.00075 -0.07352 -0.13758 0.01275 0.07828 41 1PY -0.12128 0.02229 -0.00705 -0.02889 -0.08751 42 1PZ -0.09582 -0.03306 -0.14160 0.03828 0.01337 43 16 S 1S 0.57419 -0.15245 -0.08840 0.02187 0.06601 44 1PX 0.05134 -0.11359 -0.18561 -0.14064 -0.07113 45 1PY 0.06721 0.00455 0.12772 -0.09943 0.12194 46 1PZ -0.23576 0.07898 0.09872 0.00695 0.05445 47 1D 0 -0.00368 -0.00589 -0.01739 -0.00588 -0.01519 48 1D+1 -0.04776 0.02846 0.03677 0.02840 0.00843 49 1D-1 0.00691 -0.00252 -0.00422 0.00692 0.00310 50 1D+2 0.02414 -0.01126 -0.02690 -0.00097 -0.02388 51 1D-2 -0.00737 0.00015 -0.01538 0.01637 -0.01549 52 17 O 1S 0.47032 -0.24417 -0.33606 -0.18706 -0.13304 53 1PX -0.21768 0.08186 0.08828 0.02091 0.01676 54 1PY 0.00877 0.00104 0.02101 -0.02019 0.02143 55 1PZ 0.16642 -0.07852 -0.09278 -0.04593 -0.01482 56 18 H 1S 0.07068 0.06274 0.13010 -0.02908 -0.11217 57 19 H 1S 0.07889 0.03200 -0.02006 0.19528 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71639 1 1 C 1S 0.17622 0.28054 0.23756 -0.01766 -0.21939 2 1PX 0.10665 -0.14613 -0.04374 0.16227 0.08421 3 1PY -0.16707 0.07088 -0.06227 -0.24049 0.11831 4 1PZ -0.00233 0.01268 0.01121 -0.00262 -0.01726 5 2 C 1S 0.32381 -0.12597 -0.09553 0.30200 0.15648 6 1PX -0.07447 -0.14320 -0.21459 -0.09926 0.21972 7 1PY -0.00018 -0.05845 0.04705 -0.17917 0.00720 8 1PZ 0.00820 0.02001 0.03032 0.02774 -0.02227 9 3 C 1S 0.03810 -0.19599 -0.10113 -0.27456 0.12792 10 1PX -0.16205 0.19735 0.00126 -0.07478 -0.12841 11 1PY -0.00848 -0.07619 0.25827 -0.21597 -0.11421 12 1PZ 0.01758 -0.03067 0.00465 0.03355 0.04563 13 4 C 1S 0.05688 -0.17339 0.25409 -0.09596 -0.17862 14 1PX 0.13356 0.18470 0.06771 -0.15522 0.13897 15 1PY 0.02204 0.13589 -0.00428 0.31348 -0.07390 16 1PZ -0.01787 -0.03742 -0.02035 0.00042 -0.03978 17 5 C 1S -0.28696 -0.14618 -0.15198 0.30060 -0.08857 18 1PX 0.13724 -0.12510 0.20321 0.07314 -0.25779 19 1PY 0.02349 0.02718 -0.04598 0.17446 -0.01061 20 1PZ -0.01767 0.01253 -0.02574 -0.01940 0.02303 21 6 C 1S -0.28166 0.24804 -0.14401 -0.21358 0.20145 22 1PX -0.03761 -0.12612 -0.02551 0.12819 -0.07098 23 1PY -0.14862 -0.12477 -0.20588 0.14108 0.16129 24 1PZ 0.01412 0.02346 0.01593 -0.02446 -0.00481 25 7 H 1S -0.11920 0.16343 -0.08573 0.03905 -0.18527 26 8 H 1S 0.08693 0.16958 0.14884 0.00059 -0.18704 27 9 H 1S 0.14143 -0.02959 -0.08507 0.23684 0.08000 28 10 C 1S -0.28673 0.31360 -0.14195 0.07445 -0.24170 29 1PX -0.05841 0.08873 0.14997 0.15347 -0.05033 30 1PY -0.01344 -0.04469 0.14048 -0.10893 0.12972 31 1PZ -0.02108 -0.02318 0.06153 0.02971 0.11079 32 11 C 1S 0.31051 0.33314 -0.01352 0.07119 0.21299 33 1PX 0.00164 0.02228 -0.18110 -0.04609 0.06363 34 1PY 0.03845 0.07003 -0.11178 0.11502 0.06729 35 1PZ -0.00350 -0.05456 -0.10438 -0.03112 -0.19297 36 12 H 1S -0.12454 -0.03936 -0.11006 0.23383 -0.02775 37 13 H 1S -0.13975 0.15045 -0.09797 -0.13270 0.17188 38 14 H 1S 0.15126 0.17109 -0.06172 0.10106 0.10233 39 15 O 1S -0.08172 -0.24111 -0.18891 -0.03712 -0.21661 40 1PX -0.12555 -0.14568 0.12037 0.04650 0.07194 41 1PY 0.17246 0.12117 -0.27937 -0.04140 -0.12835 42 1PZ -0.09063 -0.11307 0.06073 0.01229 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27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88596 34 1PY 1.04866 35 1PZ 0.98817 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86897 40 1PX 1.59184 41 1PY 1.50855 42 1PZ 1.58948 43 16 S 1S 1.83801 44 1PX 0.77474 45 1PY 0.76266 46 1PZ 1.04902 47 1D 0 0.08568 48 1D+1 0.07031 49 1D-1 0.03360 50 1D+2 0.06084 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49420 54 1PY 1.70008 55 1PZ 1.62422 56 18 H 1S 0.86161 57 19 H 1S 0.81135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 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0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790840 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020684 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558842 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779643 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703568 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861610 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811347 Mulliken charges: 1 1 C -0.111172 2 C -0.207568 3 C 0.095675 4 C -0.100466 5 C -0.125103 6 C -0.166717 7 H 0.209160 8 H 0.145878 9 H 0.153589 10 C -0.611932 11 C -0.020684 12 H 0.148910 13 H 0.150860 14 H 0.154579 15 O -0.558842 16 S 1.220357 17 O -0.703568 18 H 0.138390 19 H 0.188653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034706 2 C -0.053978 3 C 0.095675 4 C -0.100466 5 C 0.023806 6 C -0.015857 10 C -0.214119 11 C 0.272285 15 O -0.558842 16 S 1.220357 17 O -0.703568 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9726 Y= -0.9230 Z= 0.8325 Tot= 4.1625 N-N= 3.410981553479D+02 E-N=-6.104141029509D+02 KE=-3.436833648349D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160726 -0.937671 2 O -1.111256 -1.081554 3 O -1.070985 -0.934264 4 O -1.003812 -0.991738 5 O -0.982869 -0.937114 6 O -0.916726 -0.877234 7 O -0.870015 -0.845256 8 O -0.806939 -0.725411 9 O -0.787872 -0.763313 10 O -0.716393 -0.688448 11 O -0.653332 -0.584974 12 O -0.620921 -0.557318 13 O -0.609320 -0.553352 14 O -0.586252 -0.580664 15 O -0.563400 -0.506668 16 O -0.544228 -0.499066 17 O -0.535613 -0.487206 18 O -0.528072 -0.496024 19 O -0.518418 -0.443220 20 O -0.494420 -0.437682 21 O -0.475232 -0.434421 22 O -0.468350 -0.425673 23 O -0.454672 -0.355047 24 O -0.449177 -0.417495 25 O -0.406889 -0.288857 26 O -0.399276 -0.284413 27 O -0.365656 -0.389261 28 O -0.358160 -0.384336 29 O -0.326922 -0.276485 30 V -0.004166 -0.254686 31 V -0.001287 -0.276138 32 V 0.010782 -0.144392 33 V 0.030062 -0.154847 34 V 0.044733 -0.118416 35 V 0.083883 -0.235335 36 V 0.111901 -0.148649 37 V 0.123858 -0.198427 38 V 0.133835 -0.196870 39 V 0.157410 -0.230076 40 V 0.164687 -0.216534 41 V 0.169254 -0.171510 42 V 0.174055 -0.205540 43 V 0.176338 -0.223957 44 V 0.182981 -0.226115 45 V 0.190647 -0.240648 46 V 0.195703 -0.245608 47 V 0.199523 -0.257151 48 V 0.204685 -0.250302 49 V 0.207659 -0.124637 50 V 0.209719 -0.209371 51 V 0.213631 -0.151742 52 V 0.215520 -0.228934 53 V 0.218242 -0.228654 54 V 0.221869 -0.191959 55 V 0.229576 -0.122941 56 V 0.233604 -0.106225 57 V 0.265471 -0.030361 Total kinetic energy from orbitals=-3.436833648349D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|RLJ15|01-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0232825456,-1.036074509,0.1030 918008|C,-1.7120586792,-1.5137328043,0.0858845091|C,-0.6358074675,-0.6 251379277,-0.0791712819|C,-0.8935856524,0.7538043089,-0.2063202439|C,- 2.2123636056,1.2255649166,-0.1850573558|C,-3.2759747505,0.3330507992,- 0.0387863324|H,1.0605382045,-1.240379459,-1.2227637979|H,-3.8524770497 ,-1.7316351895,0.2260272943|H,-1.5247361421,-2.5805303326,0.1927787607 |C,0.7522195416,-1.1431606894,-0.1578226999|C,0.261249527,1.708710533, -0.3131981685|H,-2.4097991433,2.2927431648,-0.2808270521|H,-4.29983009 65,0.7022639046,-0.0296235696|H,-0.0158777899,2.7591345578,-0.09152851 68|O,1.2110688566,1.4064082721,0.7159500278|S,1.9813331539,-0.08578235 43,0.7150531981|O,3.1141641343,-0.0517968833,-0.2132509108|H,0.7561792 514,1.6677133468,-1.3026190389|H,0.845197123,-2.1642917947,0.256599637 7||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=6.683e-009|RM SF=1.673e-005|Dipole=-1.5551923,-0.4531274,0.240873|PG=C01 [X(C8H8O2S1 )]||@ "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:48:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0232825456,-1.036074509,0.1030918008 C,0,-1.7120586792,-1.5137328043,0.0858845091 C,0,-0.6358074675,-0.6251379277,-0.0791712819 C,0,-0.8935856524,0.7538043089,-0.2063202439 C,0,-2.2123636056,1.2255649166,-0.1850573558 C,0,-3.2759747505,0.3330507992,-0.0387863324 H,0,1.0605382045,-1.240379459,-1.2227637979 H,0,-3.8524770497,-1.7316351895,0.2260272943 H,0,-1.5247361421,-2.5805303326,0.1927787607 C,0,0.7522195416,-1.1431606894,-0.1578226999 C,0,0.261249527,1.708710533,-0.3131981685 H,0,-2.4097991433,2.2927431648,-0.2808270521 H,0,-4.2998300965,0.7022639046,-0.0296235696 H,0,-0.0158777899,2.7591345578,-0.0915285168 O,0,1.2110688566,1.4064082721,0.7159500278 S,0,1.9813331539,-0.0857823543,0.7150531981 O,0,3.1141641343,-0.0517968833,-0.2132509108 H,0,0.7561792514,1.6677133468,-1.3026190389 H,0,0.845197123,-2.1642917947,0.2565996377 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1059 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6793 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.214 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8712 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.9147 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3005 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.733 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9646 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3027 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1266 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5467 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.041 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2091 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7118 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2327 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9441 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.823 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8991 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.057 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.043 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.9018 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5067 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 112.4064 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.5926 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7511 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.2444 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 113.3179 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9289 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 112.5635 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.8259 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9964 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 109.7423 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4193 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7908 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.244 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5369 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2497 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7488 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6679 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1688 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6205 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7163 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4619 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2013 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.9675 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2585 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5346 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2394 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8239 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.9468 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3945 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8348 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 96.9526 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -141.2283 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -19.29 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -81.2511 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) 40.568 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 162.5063 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0369 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8347 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7736 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.098 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -161.9231 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -48.134 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 73.8173 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 15.8322 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 129.6214 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -108.4273 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7624 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5743 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1094 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5539 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) -23.8635 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -137.447 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 98.6821 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -14.9014 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -148.6305 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 97.7859 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 63.1982 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) -176.3212 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -60.4472 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -26.6283 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 82.1802 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.023283 -1.036075 0.103092 2 6 0 -1.712059 -1.513733 0.085885 3 6 0 -0.635807 -0.625138 -0.079171 4 6 0 -0.893586 0.753804 -0.206320 5 6 0 -2.212364 1.225565 -0.185057 6 6 0 -3.275975 0.333051 -0.038786 7 1 0 1.060538 -1.240379 -1.222764 8 1 0 -3.852477 -1.731635 0.226027 9 1 0 -1.524736 -2.580530 0.192779 10 6 0 0.752220 -1.143161 -0.157823 11 6 0 0.261250 1.708711 -0.313198 12 1 0 -2.409799 2.292743 -0.280827 13 1 0 -4.299830 0.702264 -0.029624 14 1 0 -0.015878 2.759135 -0.091529 15 8 0 1.211069 1.406408 0.715950 16 16 0 1.981333 -0.085782 0.715053 17 8 0 3.114164 -0.051797 -0.213251 18 1 0 0.756179 1.667713 -1.302619 19 1 0 0.845197 -2.164292 0.256600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395622 0.000000 3 C 2.429429 1.405404 0.000000 4 C 2.799109 2.428375 1.408580 0.000000 5 C 2.419841 2.797761 2.433484 1.400780 0.000000 6 C 1.399459 2.423218 2.808957 2.425052 1.396154 7 H 4.298514 3.078080 2.136332 2.971284 4.227245 8 H 1.089257 2.156041 3.415325 3.888364 3.406464 9 H 2.153840 1.088381 2.165112 3.416931 3.886123 10 C 3.786022 2.503874 1.483628 2.511872 3.794780 11 C 4.300615 3.799652 2.511240 1.502303 2.523611 12 H 3.406579 3.887233 3.420781 2.161663 1.089505 13 H 2.160789 3.408892 3.897373 3.411214 2.157665 14 H 4.846233 4.600641 3.440605 2.192008 2.680510 15 O 4.926566 4.179579 2.858382 2.388733 3.544631 16 S 5.130666 4.009494 2.787673 3.133527 4.485189 17 O 6.223916 5.051650 3.795917 4.087921 5.477622 18 H 4.854979 4.259312 2.948155 2.181473 3.202606 19 H 4.032564 2.644225 2.162201 3.428257 4.586378 6 7 8 9 10 6 C 0.000000 7 H 4.762649 0.000000 8 H 2.159956 5.145682 0.000000 9 H 3.407259 3.237809 2.477924 0.000000 10 C 4.291820 1.112929 4.657990 2.715415 0.000000 11 C 3.805220 3.187994 5.389758 4.673686 2.897993 12 H 2.156209 5.041175 4.305095 4.975584 4.671073 13 H 1.088431 5.825032 2.487840 4.304341 5.380077 14 H 4.064098 4.293539 5.915010 5.556033 3.977723 15 O 4.674963 3.284320 5.977193 4.863540 2.733921 16 S 5.327568 2.436410 6.081227 4.334635 1.841380 17 O 6.404094 2.578609 7.179757 5.298938 2.602485 18 H 4.431350 2.925067 5.927229 5.048402 3.035060 19 H 4.827839 1.757413 4.717655 2.407054 1.105938 11 12 13 14 15 11 C 0.000000 12 H 2.734345 0.000000 13 H 4.679401 2.482931 0.000000 14 H 1.108750 2.446265 4.752557 0.000000 15 O 1.432721 3.858735 5.605507 1.996819 0.000000 16 S 2.690017 5.092269 6.374055 3.568330 1.679268 17 O 3.353878 6.001300 7.454504 4.208719 2.571293 18 H 1.107064 3.384987 5.302437 1.803888 2.085624 19 H 3.958006 5.545177 5.896641 5.010266 3.618669 16 17 18 19 16 S 0.000000 17 O 1.464995 0.000000 18 H 2.940536 3.115049 0.000000 19 H 2.412713 3.135539 4.138037 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 -2.998014 -0.931238 0.162350 2 6 0 -1.724877 -1.489849 0.040531 3 6 0 -0.605312 -0.665226 -0.163755 4 6 0 -0.779429 0.731270 -0.223603 5 6 0 -2.060215 1.284314 -0.097449 6 6 0 -3.168657 0.455740 0.087121 7 1 0 0.969941 -1.340002 -1.439360 8 1 0 -3.861571 -1.577310 0.315127 9 1 0 -1.601680 -2.569804 0.096141 10 6 0 0.737701 -1.266471 -0.353418 11 6 0 0.426486 1.614698 -0.372726 12 1 0 -2.192743 2.364840 -0.141280 13 1 0 -4.163294 0.888347 0.177846 14 1 0 0.233883 2.670765 -0.095321 15 8 0 1.418469 1.211644 0.579223 16 16 0 2.087228 -0.325056 0.473137 17 8 0 3.157895 -0.325447 -0.526804 18 1 0 0.853095 1.582374 -1.393779 19 1 0 0.789703 -2.307314 0.016774 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253685 0.6885807 0.5673001 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665424694565 -1.759784745608 0.306796457763 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.259545812952 -2.815405711213 0.076592066648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.143874591721 -1.257094700617 -0.309451838877 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.472906629159 1.381899451562 -0.422548858343 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893241476056 2.427001419869 -0.184152791460 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.987894115753 0.861224087697 0.164635339042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.832922770413 -2.532237650073 -2.719995977945 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.297311591941 -2.980684006147 0.595503750503 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.026736206721 -4.856224982653 0.181681010882 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.394052349004 -2.393284127210 -0.667863813934 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.805942082092 3.051336380350 -0.704349985960 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -4.143683845178 4.468900296107 -0.266979655521 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.867485496121 1.678732259742 0.336079329967 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.441974120217 5.047014212283 -0.180130602175 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.680518447952 2.289675937418 1.094572994443 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.944289736992 -0.614266901850 0.894099917264 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 5.967556919681 -0.615006461961 -0.995514567240 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 1.612116667366 2.990253625913 -2.633860886113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.492322183690 -4.360191458207 0.031697487272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 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 341.0981553479 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\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 3\Diels Alder\EXO product minimum 2.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=1902639. 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) = -0.789677710729E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9977 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=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.70D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.00D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16073 -1.11126 -1.07098 -1.00381 -0.98287 Alpha occ. eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65333 -0.62092 -0.60932 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47523 -0.46835 -0.45467 -0.44918 -0.40689 Alpha occ. eigenvalues -- -0.39928 -0.36566 -0.35816 -0.32692 Alpha virt. eigenvalues -- -0.00417 -0.00129 0.01078 0.03006 0.04473 Alpha virt. eigenvalues -- 0.08388 0.11190 0.12386 0.13383 0.15741 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17406 0.17634 0.18298 Alpha virt. eigenvalues -- 0.19065 0.19570 0.19952 0.20469 0.20766 Alpha virt. eigenvalues -- 0.20972 0.21363 0.21552 0.21824 0.22187 Alpha virt. eigenvalues -- 0.22958 0.23360 0.26547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16073 -1.11126 -1.07098 -1.00381 -0.98287 1 1 C 1S 0.02882 0.30696 -0.21957 -0.15101 0.36055 2 1PX 0.01699 0.09888 -0.04656 0.06041 0.04430 3 1PY 0.00712 0.06951 -0.03947 -0.11448 -0.02417 4 1PZ -0.00255 -0.01733 0.00893 -0.00025 -0.00383 5 2 C 1S 0.05811 0.32380 -0.18362 0.18945 0.29217 6 1PX 0.02542 -0.00044 0.03879 0.16876 -0.10617 7 1PY 0.02357 0.12510 -0.04904 -0.00469 0.00589 8 1PZ -0.00426 -0.00905 0.00014 -0.02323 0.01417 9 3 C 1S 0.15801 0.36638 -0.05443 0.40560 -0.04525 10 1PX 0.04852 -0.09682 0.08981 0.10180 -0.07736 11 1PY 0.02177 0.06031 0.05208 -0.11164 -0.16548 12 1PZ -0.00246 0.00855 -0.00771 -0.01290 0.02783 13 4 C 1S 0.13611 0.38618 0.06615 -0.01070 -0.39828 14 1PX 0.04635 -0.06548 0.14803 0.11088 -0.00905 15 1PY -0.02673 -0.06332 0.06627 -0.16874 -0.10192 16 1PZ 0.00314 0.01562 -0.00186 -0.01147 0.01944 17 5 C 1S 0.04610 0.33293 -0.10997 -0.30105 -0.25348 18 1PX 0.02293 0.03505 0.06223 0.06709 -0.15213 19 1PY -0.01834 -0.11933 0.06337 0.03181 -0.03079 20 1PZ -0.00045 0.00340 -0.00728 -0.01174 0.02355 21 6 C 1S 0.02687 0.30640 -0.20263 -0.33281 0.12033 22 1PX 0.01673 0.11472 -0.04469 -0.04996 -0.05324 23 1PY -0.00481 -0.04468 0.04224 -0.01896 -0.15166 24 1PZ -0.00146 -0.01058 0.00321 0.00641 0.01720 25 7 H 1S 0.09760 0.02876 -0.01006 0.17638 -0.02082 26 8 H 1S 0.00604 0.08676 -0.07204 -0.05849 0.15380 27 9 H 1S 0.01996 0.09407 -0.05956 0.10089 0.12473 28 10 C 1S 0.23193 0.08726 -0.01221 0.44146 -0.02784 29 1PX 0.04993 -0.09981 -0.01380 -0.11242 0.00168 30 1PY 0.07259 0.02397 0.02894 0.01409 -0.02586 31 1PZ 0.02523 0.00377 0.00256 0.01311 0.01612 32 11 C 1S 0.16106 0.18111 0.35714 -0.09944 -0.26633 33 1PX 0.04581 -0.04943 0.10915 -0.02861 0.18801 34 1PY -0.07155 -0.04999 -0.06429 -0.03240 0.00294 35 1PZ 0.03866 0.02532 0.10941 -0.04077 0.06856 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12624 -0.12389 37 13 H 1S 0.00539 0.08616 -0.06563 -0.13327 0.04944 38 14 H 1S 0.04340 0.06848 0.13040 -0.06315 -0.12680 39 15 O 1S 0.32440 0.07907 0.59709 -0.20640 0.41903 40 1PX -0.00075 -0.07352 -0.13758 0.01275 0.07828 41 1PY -0.12128 0.02229 -0.00705 -0.02889 -0.08751 42 1PZ -0.09582 -0.03306 -0.14160 0.03828 0.01337 43 16 S 1S 0.57419 -0.15245 -0.08840 0.02187 0.06601 44 1PX 0.05134 -0.11359 -0.18561 -0.14064 -0.07113 45 1PY 0.06721 0.00455 0.12772 -0.09943 0.12194 46 1PZ -0.23576 0.07898 0.09872 0.00695 0.05445 47 1D 0 -0.00368 -0.00589 -0.01739 -0.00588 -0.01519 48 1D+1 -0.04776 0.02846 0.03677 0.02840 0.00843 49 1D-1 0.00691 -0.00252 -0.00422 0.00692 0.00310 50 1D+2 0.02414 -0.01126 -0.02690 -0.00097 -0.02388 51 1D-2 -0.00737 0.00015 -0.01538 0.01637 -0.01549 52 17 O 1S 0.47032 -0.24417 -0.33606 -0.18706 -0.13304 53 1PX -0.21768 0.08186 0.08828 0.02091 0.01676 54 1PY 0.00877 0.00104 0.02101 -0.02019 0.02143 55 1PZ 0.16642 -0.07852 -0.09278 -0.04593 -0.01482 56 18 H 1S 0.07068 0.06274 0.13010 -0.02908 -0.11217 57 19 H 1S 0.07889 0.03200 -0.02006 0.19528 0.00351 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87001 -0.80694 -0.78787 -0.71639 1 1 C 1S 0.17622 0.28054 0.23756 -0.01766 -0.21939 2 1PX 0.10665 -0.14613 -0.04374 0.16227 0.08421 3 1PY -0.16707 0.07088 -0.06227 -0.24049 0.11831 4 1PZ -0.00233 0.01268 0.01121 -0.00262 -0.01726 5 2 C 1S 0.32381 -0.12597 -0.09553 0.30200 0.15648 6 1PX -0.07447 -0.14320 -0.21459 -0.09926 0.21972 7 1PY -0.00018 -0.05845 0.04705 -0.17917 0.00720 8 1PZ 0.00820 0.02001 0.03032 0.02774 -0.02227 9 3 C 1S 0.03810 -0.19599 -0.10113 -0.27456 0.12792 10 1PX -0.16205 0.19735 0.00126 -0.07478 -0.12841 11 1PY -0.00848 -0.07619 0.25827 -0.21597 -0.11421 12 1PZ 0.01758 -0.03067 0.00465 0.03355 0.04563 13 4 C 1S 0.05688 -0.17339 0.25409 -0.09596 -0.17862 14 1PX 0.13356 0.18470 0.06771 -0.15522 0.13897 15 1PY 0.02204 0.13589 -0.00428 0.31348 -0.07390 16 1PZ -0.01787 -0.03742 -0.02035 0.00042 -0.03978 17 5 C 1S -0.28696 -0.14618 -0.15198 0.30060 -0.08857 18 1PX 0.13724 -0.12510 0.20321 0.07314 -0.25779 19 1PY 0.02349 0.02718 -0.04598 0.17446 -0.01061 20 1PZ -0.01767 0.01253 -0.02574 -0.01940 0.02303 21 6 C 1S -0.28166 0.24804 -0.14401 -0.21358 0.20145 22 1PX -0.03761 -0.12612 -0.02551 0.12819 -0.07098 23 1PY -0.14862 -0.12477 -0.20588 0.14108 0.16129 24 1PZ 0.01412 0.02346 0.01593 -0.02446 -0.00481 25 7 H 1S -0.11920 0.16343 -0.08573 0.03905 -0.18527 26 8 H 1S 0.08693 0.16958 0.14884 0.00059 -0.18704 27 9 H 1S 0.14143 -0.02959 -0.08507 0.23684 0.08000 28 10 C 1S -0.28673 0.31360 -0.14195 0.07445 -0.24170 29 1PX -0.05841 0.08873 0.14997 0.15347 -0.05033 30 1PY -0.01344 -0.04469 0.14048 -0.10893 0.12972 31 1PZ -0.02108 -0.02318 0.06153 0.02971 0.11079 32 11 C 1S 0.31051 0.33314 -0.01352 0.07119 0.21299 33 1PX 0.00164 0.02228 -0.18110 -0.04609 0.06363 34 1PY 0.03845 0.07003 -0.11178 0.11502 0.06729 35 1PZ -0.00350 -0.05456 -0.10438 -0.03112 -0.19297 36 12 H 1S -0.12454 -0.03936 -0.11006 0.23383 -0.02775 37 13 H 1S -0.13975 0.15045 -0.09797 -0.13270 0.17188 38 14 H 1S 0.15126 0.17109 -0.06172 0.10106 0.10233 39 15 O 1S -0.08172 -0.24111 -0.18891 -0.03712 -0.21661 40 1PX -0.12555 -0.14568 0.12037 0.04650 0.07194 41 1PY 0.17246 0.12117 -0.27937 -0.04140 -0.12835 42 1PZ -0.09063 -0.11307 0.06073 0.01229 -0.11136 43 16 S 1S -0.20951 0.00600 0.35365 0.19690 0.25829 44 1PX 0.19612 -0.07563 -0.12615 -0.06252 0.00116 45 1PY -0.01407 -0.17742 0.06916 -0.03580 0.08571 46 1PZ -0.04173 -0.06668 0.04767 0.01059 0.03126 47 1D 0 0.01991 0.00825 -0.01535 -0.00483 -0.00505 48 1D+1 -0.03289 0.02203 0.01752 0.01247 -0.00231 49 1D-1 -0.01438 0.00150 0.00641 0.00708 -0.01451 50 1D+2 0.02440 0.01442 -0.01971 -0.01309 -0.00415 51 1D-2 -0.00110 0.02688 -0.01247 0.00625 -0.01044 52 17 O 1S 0.31419 -0.07820 -0.33252 -0.20448 -0.23223 53 1PX 0.00809 -0.01850 -0.07708 -0.05533 -0.09319 54 1PY 0.00211 -0.04316 0.02075 -0.01352 0.04740 55 1PZ 0.02556 -0.02751 0.05324 0.03201 0.10492 56 18 H 1S 0.13595 0.17827 0.01073 0.03735 0.21799 57 19 H 1S -0.12408 0.16185 -0.12589 0.10701 -0.16385 11 12 13 14 15 O O O O O Eigenvalues -- -0.65333 -0.62092 -0.60932 -0.58625 -0.56340 1 1 C 1S -0.04385 0.03931 -0.01451 0.16549 0.07913 2 1PX 0.23804 0.04794 -0.18852 -0.20283 0.16023 3 1PY 0.16297 0.14704 0.20912 -0.15624 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0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.84542 39 15 O 1S 0.00000 0.00000 0.00000 1.86897 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59184 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50855 42 1PZ 0.00000 1.58948 43 16 S 1S 0.00000 0.00000 1.83801 44 1PX 0.00000 0.00000 0.00000 0.77474 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76266 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.04902 47 1D 0 0.00000 0.08568 48 1D+1 0.00000 0.00000 0.07031 49 1D-1 0.00000 0.00000 0.00000 0.03360 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06084 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10477 52 17 O 1S 0.00000 1.88507 53 1PX 0.00000 0.00000 1.49420 54 1PY 0.00000 0.00000 0.00000 1.70008 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62422 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.86161 57 19 H 1S 0.00000 0.81135 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00303 4 1PZ 0.97848 5 2 C 1S 1.10881 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04233 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94566 12 1PZ 0.96002 13 4 C 1S 1.10264 14 1PX 0.97788 15 1PY 0.98107 16 1PZ 1.03887 17 5 C 1S 1.10613 18 1PX 0.96976 19 1PY 1.06338 20 1PZ 0.98584 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01817 25 7 H 1S 0.79084 26 8 H 1S 0.85412 27 9 H 1S 0.84641 28 10 C 1S 1.13563 29 1PX 1.09588 30 1PY 1.17209 31 1PZ 1.20834 32 11 C 1S 1.09790 33 1PX 0.88596 34 1PY 1.04866 35 1PZ 0.98817 36 12 H 1S 0.85109 37 13 H 1S 0.84914 38 14 H 1S 0.84542 39 15 O 1S 1.86897 40 1PX 1.59184 41 1PY 1.50855 42 1PZ 1.58948 43 16 S 1S 1.83801 44 1PX 0.77474 45 1PY 0.76266 46 1PZ 1.04902 47 1D 0 0.08568 48 1D+1 0.07031 49 1D-1 0.03360 50 1D+2 0.06084 51 1D-2 0.10477 52 17 O 1S 1.88507 53 1PX 1.49420 54 1PY 1.70008 55 1PZ 1.62422 56 18 H 1S 0.86161 57 19 H 1S 0.81135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111172 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207568 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904325 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125103 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.790840 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854122 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846411 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611932 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020684 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849140 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845421 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558842 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779643 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703568 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861610 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 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.811347 Mulliken charges: 1 1 C -0.111172 2 C -0.207568 3 C 0.095675 4 C -0.100466 5 C -0.125103 6 C -0.166717 7 H 0.209160 8 H 0.145878 9 H 0.153589 10 C -0.611932 11 C -0.020684 12 H 0.148910 13 H 0.150860 14 H 0.154579 15 O -0.558842 16 S 1.220357 17 O -0.703568 18 H 0.138390 19 H 0.188653 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034706 2 C -0.053978 3 C 0.095675 4 C -0.100466 5 C 0.023806 6 C -0.015857 10 C -0.214119 11 C 0.272285 15 O -0.558842 16 S 1.220357 17 O -0.703568 APT charges: 1 1 C -0.104389 2 C -0.271617 3 C 0.210325 4 C -0.146034 5 C -0.105702 6 C -0.263702 7 H 0.207821 8 H 0.181979 9 H 0.180914 10 C -0.820994 11 C 0.101660 12 H 0.173440 13 H 0.194151 14 H 0.129573 15 O -0.760429 16 S 1.587706 17 O -0.817163 18 H 0.108350 19 H 0.214086 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077591 2 C -0.090703 3 C 0.210325 4 C -0.146034 5 C 0.067739 6 C -0.069552 10 C -0.399086 11 C 0.339583 15 O -0.760429 16 S 1.587706 17 O -0.817163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9726 Y= -0.9230 Z= 0.8325 Tot= 4.1625 N-N= 3.410981553479D+02 E-N=-6.104141029185D+02 KE=-3.436833648202D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160726 -0.937671 2 O -1.111256 -1.081554 3 O -1.070985 -0.934264 4 O -1.003812 -0.991738 5 O -0.982869 -0.937114 6 O -0.916726 -0.877234 7 O -0.870015 -0.845256 8 O -0.806939 -0.725411 9 O -0.787872 -0.763313 10 O -0.716393 -0.688448 11 O -0.653332 -0.584974 12 O -0.620921 -0.557318 13 O -0.609320 -0.553352 14 O -0.586252 -0.580664 15 O -0.563400 -0.506668 16 O -0.544228 -0.499066 17 O -0.535613 -0.487206 18 O -0.528072 -0.496024 19 O -0.518418 -0.443220 20 O -0.494420 -0.437682 21 O -0.475232 -0.434421 22 O -0.468350 -0.425673 23 O -0.454672 -0.355047 24 O -0.449177 -0.417495 25 O -0.406889 -0.288857 26 O -0.399276 -0.284413 27 O -0.365656 -0.389261 28 O -0.358160 -0.384336 29 O -0.326922 -0.276485 30 V -0.004166 -0.254686 31 V -0.001287 -0.276138 32 V 0.010782 -0.144392 33 V 0.030062 -0.154847 34 V 0.044733 -0.118416 35 V 0.083883 -0.235335 36 V 0.111901 -0.148649 37 V 0.123858 -0.198427 38 V 0.133835 -0.196870 39 V 0.157410 -0.230076 40 V 0.164687 -0.216534 41 V 0.169254 -0.171510 42 V 0.174055 -0.205540 43 V 0.176338 -0.223957 44 V 0.182981 -0.226115 45 V 0.190647 -0.240648 46 V 0.195703 -0.245608 47 V 0.199523 -0.257151 48 V 0.204685 -0.250302 49 V 0.207659 -0.124637 50 V 0.209719 -0.209371 51 V 0.213631 -0.151742 52 V 0.215520 -0.228934 53 V 0.218242 -0.228654 54 V 0.221869 -0.191959 55 V 0.229576 -0.122941 56 V 0.233604 -0.106225 57 V 0.265471 -0.030361 Total kinetic energy from orbitals=-3.436833648202D+01 Exact polarizability: 142.011 -3.487 102.864 -8.206 0.308 38.570 Approx polarizability: 106.387 -5.828 95.502 -10.285 0.284 30.847 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7196 -0.2425 -0.0358 1.3980 1.7574 2.9799 Low frequencies --- 46.2034 115.7179 147.1386 Diagonal vibrational polarizability: 36.7397067 35.3334196 54.0758900 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 -- 46.2034 115.7179 147.1386 Red. masses -- 5.4284 4.9231 3.6116 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5030 3.4686 5.3347 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.11 0.06 0.05 0.21 0.00 -0.04 0.03 2 6 0.03 -0.01 -0.05 0.04 0.02 0.16 0.04 0.02 0.16 3 6 0.00 0.02 -0.13 0.02 0.00 -0.06 0.00 0.06 0.09 4 6 -0.02 0.02 -0.06 0.02 0.00 -0.14 -0.04 0.05 0.08 5 6 -0.01 0.00 0.10 0.02 0.01 -0.20 -0.09 -0.01 -0.10 6 6 0.02 -0.02 0.19 0.04 0.03 -0.03 -0.07 -0.06 -0.17 7 1 0.06 0.34 -0.25 0.00 0.20 -0.19 -0.10 0.26 -0.12 8 1 0.06 -0.04 0.17 0.08 0.07 0.42 0.03 -0.07 0.05 9 1 0.05 -0.01 -0.12 0.05 0.03 0.31 0.10 0.03 0.28 10 6 0.01 0.09 -0.25 0.01 0.01 -0.18 -0.01 0.09 -0.09 11 6 -0.02 0.01 -0.14 0.06 -0.03 0.01 -0.07 0.10 0.16 12 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 -0.02 -0.19 13 1 0.02 -0.04 0.32 0.04 0.04 -0.06 -0.11 -0.11 -0.36 14 1 -0.01 0.02 -0.20 0.06 -0.03 0.00 -0.09 0.04 0.39 15 8 -0.01 0.05 -0.15 -0.13 -0.12 0.19 0.08 0.01 -0.04 16 16 -0.09 -0.01 0.04 -0.04 -0.08 -0.01 0.02 -0.02 -0.05 17 8 0.14 -0.12 0.29 -0.03 0.20 0.00 0.09 -0.17 0.02 18 1 -0.05 -0.05 -0.15 0.23 -0.03 0.08 -0.17 0.32 0.11 19 1 0.05 0.01 -0.49 0.02 -0.05 -0.36 0.03 0.03 -0.27 4 5 6 A A A Frequencies -- 236.7177 270.8453 296.4712 Red. masses -- 3.9023 4.8782 5.1618 Frc consts -- 0.1288 0.2108 0.2673 IR Inten -- 13.4721 3.1910 19.9391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.12 0.09 -0.06 -0.08 0.01 0.02 0.05 2 6 -0.07 0.00 0.13 0.12 -0.03 0.10 -0.02 -0.04 -0.01 3 6 -0.04 -0.05 0.15 0.05 0.03 0.05 0.02 -0.09 -0.02 4 6 -0.02 -0.04 0.14 0.08 0.03 0.06 0.11 -0.08 0.03 5 6 0.01 0.01 0.13 0.08 0.00 0.10 0.11 -0.05 -0.05 6 6 -0.05 0.04 -0.11 0.09 -0.06 -0.09 0.08 0.02 -0.03 7 1 -0.15 0.24 -0.12 0.04 0.37 -0.13 -0.03 -0.29 0.00 8 1 -0.13 0.05 -0.31 0.08 -0.07 -0.20 -0.01 0.07 0.13 9 1 -0.10 0.00 0.24 0.17 -0.02 0.20 -0.07 -0.05 -0.03 10 6 -0.02 0.02 -0.08 0.01 0.06 -0.10 -0.03 -0.17 -0.01 11 6 0.02 -0.13 -0.09 0.09 0.00 -0.07 -0.02 0.12 0.13 12 1 0.07 0.03 0.23 0.05 0.00 0.21 0.15 -0.04 -0.10 13 1 -0.05 0.06 -0.29 0.06 -0.09 -0.22 0.10 0.07 -0.06 14 1 0.11 -0.06 -0.31 0.12 0.06 -0.30 -0.19 0.02 0.46 15 8 0.04 -0.02 -0.07 0.03 0.10 0.04 0.21 0.13 -0.16 16 16 0.02 -0.05 -0.03 -0.12 0.01 0.08 -0.15 -0.06 -0.01 17 8 0.11 0.21 0.07 -0.29 -0.10 -0.12 -0.07 0.19 0.08 18 1 -0.05 -0.37 -0.12 0.13 -0.21 -0.06 -0.17 0.49 0.05 19 1 0.05 -0.04 -0.27 0.07 -0.04 -0.41 -0.04 -0.14 0.10 7 8 9 A A A Frequencies -- 341.1409 351.3988 431.1040 Red. masses -- 3.8807 4.5240 3.4635 Frc consts -- 0.2661 0.3291 0.3793 IR Inten -- 7.6117 13.1044 39.4215 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 -0.07 0.01 0.07 -0.08 0.01 -0.06 0.07 2 6 0.16 0.08 0.07 0.00 -0.02 0.15 0.00 -0.03 -0.08 3 6 0.06 0.18 -0.01 0.04 -0.11 -0.04 -0.04 0.05 0.07 4 6 -0.03 0.16 -0.05 0.06 -0.11 -0.06 0.05 0.07 0.14 5 6 -0.07 0.05 0.10 0.14 0.00 0.15 0.01 -0.01 -0.05 6 6 0.00 -0.07 -0.01 0.07 0.07 -0.07 0.04 -0.07 -0.03 7 1 -0.06 -0.42 0.12 0.03 -0.30 -0.03 -0.23 -0.31 0.00 8 1 0.15 -0.15 -0.19 -0.04 0.11 -0.19 0.02 -0.05 0.17 9 1 0.29 0.10 0.20 -0.05 -0.01 0.42 0.03 -0.04 -0.30 10 6 -0.03 -0.08 0.09 0.03 -0.12 -0.05 -0.10 -0.02 0.00 11 6 0.01 0.11 -0.07 -0.08 0.06 0.02 0.13 -0.03 -0.01 12 1 -0.16 0.05 0.26 0.26 0.03 0.40 -0.08 -0.03 -0.21 13 1 -0.04 -0.17 -0.02 0.08 0.12 -0.16 0.02 -0.07 -0.12 14 1 0.13 0.10 0.01 -0.23 0.01 0.12 0.20 0.08 -0.41 15 8 -0.08 -0.11 -0.07 -0.19 0.00 0.09 0.03 0.10 0.15 16 16 -0.05 -0.11 -0.03 -0.06 0.11 -0.11 -0.09 0.03 -0.13 17 8 0.02 0.07 0.05 0.08 -0.11 0.05 0.08 -0.03 0.06 18 1 0.01 0.12 -0.07 0.01 0.23 0.06 0.18 -0.41 0.01 19 1 -0.23 0.00 0.37 0.11 -0.05 0.15 -0.09 0.06 0.27 10 11 12 A A A Frequencies -- 445.6807 468.6112 558.3018 Red. masses -- 3.0390 3.5938 4.0366 Frc consts -- 0.3556 0.4650 0.7413 IR Inten -- 9.9240 0.2455 5.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.13 0.14 0.10 0.14 -0.03 -0.09 0.10 2 6 0.04 -0.03 -0.02 0.08 0.01 -0.14 -0.09 -0.15 -0.06 3 6 0.06 -0.01 0.26 0.10 -0.02 0.02 -0.15 0.01 0.09 4 6 0.02 -0.02 0.06 -0.05 -0.03 0.22 0.08 0.04 -0.07 5 6 0.03 0.03 -0.15 -0.01 0.08 0.04 0.13 0.05 0.07 6 6 0.08 0.04 0.16 -0.01 0.07 -0.14 0.19 -0.07 -0.11 7 1 -0.17 0.21 -0.05 0.11 -0.06 0.00 -0.20 0.34 0.05 8 1 0.00 0.02 -0.42 0.19 0.10 0.43 -0.11 0.07 0.28 9 1 -0.01 -0.04 -0.21 -0.03 -0.02 -0.43 -0.04 -0.15 -0.26 10 6 0.02 0.00 0.01 0.09 -0.06 -0.01 -0.12 0.15 0.10 11 6 -0.06 0.04 -0.02 -0.13 -0.03 -0.01 0.03 0.11 -0.06 12 1 0.01 0.01 -0.49 0.05 0.08 -0.04 0.08 0.04 0.24 13 1 0.11 0.05 0.42 -0.08 -0.02 -0.45 0.18 -0.02 -0.30 14 1 -0.07 0.02 0.05 -0.03 0.00 -0.08 0.02 0.04 0.22 15 8 -0.10 -0.04 -0.03 -0.11 -0.07 -0.08 -0.08 -0.13 -0.07 16 16 -0.04 -0.01 -0.03 -0.01 0.00 0.02 0.02 0.01 0.01 17 8 0.00 -0.01 0.01 -0.03 -0.01 -0.01 0.02 0.02 0.00 18 1 -0.08 0.11 -0.03 -0.27 -0.15 -0.07 0.05 0.36 -0.05 19 1 0.11 -0.07 -0.21 0.07 -0.07 -0.02 -0.07 0.09 -0.07 13 14 15 A A A Frequencies -- 578.4946 643.3513 692.2052 Red. masses -- 5.4939 7.7132 4.5188 Frc consts -- 1.0832 1.8810 1.2757 IR Inten -- 5.6325 72.2444 23.6184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 0.08 0.05 0.03 0.03 -0.09 -0.08 -0.03 2 6 -0.08 0.25 -0.06 0.00 -0.06 -0.05 -0.06 -0.02 0.08 3 6 0.14 0.02 0.13 0.00 -0.02 0.10 -0.08 0.01 -0.21 4 6 0.18 0.03 0.01 -0.05 -0.04 -0.16 0.06 0.06 0.28 5 6 0.05 -0.28 0.05 0.00 0.03 0.05 0.05 0.04 -0.06 6 6 -0.17 -0.06 -0.01 0.00 0.03 -0.05 0.14 -0.04 0.05 7 1 0.04 0.10 -0.06 -0.12 0.20 0.01 0.14 -0.22 -0.03 8 1 -0.11 -0.15 0.10 0.04 0.07 0.16 -0.16 0.01 -0.18 9 1 -0.11 0.22 -0.33 -0.05 -0.07 -0.15 0.03 0.00 0.30 10 6 0.09 -0.11 -0.04 0.02 0.01 0.08 -0.08 -0.10 -0.11 11 6 0.09 0.19 -0.11 -0.13 0.11 -0.06 -0.06 0.14 -0.04 12 1 0.01 -0.27 0.00 0.06 0.05 0.32 -0.07 0.00 -0.50 13 1 -0.09 0.15 -0.20 -0.01 -0.01 -0.08 0.16 0.02 0.03 14 1 0.09 0.17 -0.03 -0.46 0.12 -0.31 0.07 0.20 -0.21 15 8 -0.09 -0.02 -0.01 -0.13 0.44 0.12 -0.12 0.06 -0.03 16 16 0.02 0.00 0.02 0.09 -0.25 -0.01 0.10 -0.03 0.07 17 8 -0.01 -0.01 -0.01 0.07 -0.02 -0.05 0.01 0.00 -0.03 18 1 0.15 0.26 -0.07 0.00 0.09 0.00 -0.21 -0.08 -0.10 19 1 0.11 -0.16 -0.24 -0.03 -0.09 -0.17 -0.25 -0.04 0.05 16 17 18 A A A Frequencies -- 742.9055 798.4151 831.0020 Red. masses -- 4.8014 1.2223 5.2347 Frc consts -- 1.5613 0.4591 2.1298 IR Inten -- 26.7678 50.0296 8.1597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.03 0.02 0.01 0.06 -0.22 -0.17 0.06 2 6 -0.01 0.04 0.01 0.00 -0.01 0.05 -0.05 0.27 0.01 3 6 0.01 -0.03 -0.14 -0.01 0.00 -0.02 0.10 0.08 0.06 4 6 0.07 -0.06 0.14 0.00 -0.01 -0.04 -0.07 -0.02 -0.08 5 6 0.08 -0.12 -0.03 0.00 0.00 0.05 0.06 0.15 -0.03 6 6 -0.01 0.01 0.01 -0.01 0.01 0.06 0.27 -0.12 -0.04 7 1 0.25 0.05 0.16 0.04 -0.15 0.00 0.09 -0.19 -0.03 8 1 -0.02 0.01 0.08 -0.06 -0.03 -0.54 -0.23 -0.13 -0.05 9 1 0.01 0.06 0.35 -0.06 -0.04 -0.40 0.12 0.25 -0.28 10 6 0.20 0.37 0.16 0.01 0.05 -0.03 0.11 0.00 -0.05 11 6 -0.02 0.00 0.01 0.01 -0.01 -0.02 -0.14 -0.19 0.09 12 1 0.14 -0.11 -0.14 -0.03 -0.02 -0.34 -0.02 0.14 0.22 13 1 0.07 0.15 0.11 -0.08 -0.04 -0.55 0.31 0.02 -0.02 14 1 -0.02 0.02 -0.08 -0.07 -0.05 0.08 -0.21 -0.18 0.04 15 8 -0.06 -0.01 -0.02 0.01 0.01 0.01 0.01 0.03 -0.01 16 16 -0.09 -0.10 -0.06 0.00 -0.01 0.01 -0.01 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.13 -0.08 -0.04 0.05 0.10 0.01 -0.20 -0.20 0.05 19 1 0.20 0.39 0.39 -0.01 0.11 0.18 0.07 0.05 0.12 19 20 21 A A A Frequencies -- 862.7976 881.2631 902.3622 Red. masses -- 1.7951 2.9475 1.4697 Frc consts -- 0.7873 1.3487 0.7051 IR Inten -- 82.7673 5.0532 11.7137 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.02 -0.09 -0.02 0.02 -0.03 -0.02 -0.06 2 6 -0.01 0.01 -0.03 -0.06 -0.14 0.06 -0.03 -0.01 -0.09 3 6 0.00 -0.03 -0.08 0.01 -0.10 0.04 0.02 0.00 0.07 4 6 -0.03 0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 -0.02 5 6 -0.02 0.07 0.03 -0.08 0.16 -0.04 -0.02 0.05 0.10 6 6 0.03 -0.02 0.05 -0.02 -0.01 -0.03 0.01 0.00 0.04 7 1 0.21 0.51 0.11 0.24 -0.27 -0.02 -0.08 -0.19 -0.05 8 1 -0.05 -0.03 -0.15 -0.18 0.09 -0.04 0.01 0.03 0.41 9 1 0.01 0.02 0.19 -0.23 -0.17 -0.21 0.06 0.03 0.54 10 6 0.05 -0.09 0.17 0.22 -0.01 -0.06 0.04 0.01 -0.06 11 6 0.01 0.02 0.02 0.08 0.15 -0.02 0.03 -0.02 -0.04 12 1 -0.11 0.04 -0.25 -0.18 0.15 0.27 -0.11 0.01 -0.53 13 1 -0.03 -0.07 -0.35 -0.03 -0.07 0.20 -0.04 -0.05 -0.24 14 1 0.08 0.05 -0.07 0.30 0.19 -0.10 -0.09 -0.07 0.13 15 8 0.01 0.00 0.01 0.02 -0.02 0.01 0.01 0.01 0.01 16 16 -0.03 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 0.01 17 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 18 1 0.03 -0.07 0.03 0.10 0.00 -0.01 0.09 0.18 0.00 19 1 0.07 -0.29 -0.49 0.42 0.06 0.17 0.11 0.07 0.13 22 23 24 A A A Frequencies -- 949.1399 971.6076 984.8567 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9558 0.9735 IR Inten -- 8.8066 6.7443 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.05 -0.01 0.01 -0.09 -0.02 -0.02 -0.14 2 6 0.00 -0.02 -0.11 0.02 0.00 0.08 0.01 0.01 0.08 3 6 0.00 -0.01 0.05 0.00 -0.01 0.00 0.00 0.01 -0.02 4 6 -0.01 0.01 -0.04 -0.01 0.01 -0.11 0.01 0.00 0.05 5 6 0.02 -0.04 -0.08 0.05 -0.04 0.09 -0.02 0.00 -0.10 6 6 0.01 0.00 0.09 0.01 -0.01 0.00 0.01 0.01 0.15 7 1 -0.17 -0.11 -0.05 -0.01 0.00 0.00 0.07 0.03 0.02 8 1 -0.03 0.00 -0.24 0.05 0.05 0.43 0.07 0.03 0.55 9 1 0.03 0.02 0.47 -0.07 -0.03 -0.35 -0.02 -0.02 -0.28 10 6 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 0.01 11 6 -0.05 0.06 0.07 -0.08 0.08 0.10 0.03 -0.02 -0.03 12 1 0.08 -0.01 0.37 -0.01 -0.06 -0.40 0.04 0.03 0.40 13 1 -0.03 0.02 -0.46 0.04 0.07 -0.03 -0.08 -0.06 -0.57 14 1 0.20 0.16 -0.24 0.24 0.21 -0.33 -0.07 -0.06 0.10 15 8 0.01 -0.02 -0.02 0.02 -0.03 -0.02 -0.01 0.01 0.01 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 18 1 -0.13 -0.33 0.02 -0.13 -0.46 0.05 0.03 0.14 -0.02 19 1 0.08 0.05 0.08 -0.01 0.01 0.02 -0.04 -0.01 -0.02 25 26 27 A A A Frequencies -- 1048.1867 1067.9634 1084.7342 Red. masses -- 1.8458 6.4694 2.4067 Frc consts -- 1.1948 4.3473 1.6685 IR Inten -- 79.2678 151.0847 78.3919 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.01 0.03 -0.11 0.01 -0.02 0.03 0.00 2 6 -0.08 -0.04 -0.01 -0.11 -0.03 0.02 0.03 -0.05 -0.01 3 6 0.05 0.08 0.06 0.08 0.10 -0.02 -0.02 0.00 0.06 4 6 0.04 -0.06 -0.01 0.07 -0.11 0.02 -0.02 0.06 -0.04 5 6 -0.06 -0.02 0.00 -0.12 0.01 0.01 0.04 -0.01 0.01 6 6 0.02 0.07 -0.01 0.03 0.11 -0.01 -0.03 -0.03 0.01 7 1 0.65 -0.06 0.12 0.10 0.11 0.03 0.59 -0.06 0.11 8 1 -0.13 0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 0.09 -0.02 0.08 0.21 0.00 -0.04 -0.12 -0.05 0.07 10 6 0.01 0.02 -0.03 0.04 0.01 0.03 0.03 0.01 -0.03 11 6 -0.06 0.04 -0.02 -0.03 0.06 -0.01 0.16 -0.10 0.13 12 1 0.15 0.01 0.02 0.24 0.06 0.00 -0.08 -0.03 -0.01 13 1 -0.03 -0.05 0.00 -0.11 -0.21 0.03 0.03 0.11 -0.02 14 1 -0.10 0.04 -0.15 -0.36 0.05 -0.34 0.33 -0.05 0.23 15 8 0.04 -0.03 0.02 0.04 -0.04 0.01 -0.13 0.08 -0.09 16 16 -0.05 0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 17 8 0.09 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 18 1 0.09 -0.09 0.04 0.29 -0.03 0.12 -0.21 -0.01 -0.04 19 1 -0.60 -0.03 -0.04 -0.21 -0.03 -0.10 -0.52 -0.04 -0.06 28 29 30 A A A Frequencies -- 1104.0728 1131.4292 1150.4495 Red. masses -- 2.5124 1.3014 1.4232 Frc consts -- 1.8044 0.9815 1.1098 IR Inten -- 7.1873 20.6374 8.3682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.01 -0.01 -0.03 0.00 0.08 0.06 -0.01 2 6 0.08 0.03 -0.03 -0.01 -0.01 0.00 -0.06 0.04 0.01 3 6 -0.02 -0.11 0.05 0.01 0.01 0.00 0.02 0.03 -0.01 4 6 -0.07 0.07 0.02 -0.01 -0.02 -0.02 0.03 0.01 -0.01 5 6 0.09 0.00 -0.02 -0.01 0.00 0.00 -0.05 -0.08 0.01 6 6 0.02 -0.12 0.01 -0.01 0.02 0.00 0.09 -0.03 -0.01 7 1 0.50 0.02 0.11 0.04 0.03 0.01 -0.12 -0.02 -0.03 8 1 0.15 -0.12 0.00 -0.03 0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 0.11 0.13 0.00 -0.02 -0.40 0.00 0.04 10 6 -0.04 0.03 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 11 6 -0.12 0.04 -0.12 -0.03 0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 0.07 0.18 0.02 -0.03 -0.46 -0.13 0.06 13 1 0.12 0.14 -0.02 0.01 0.05 -0.01 -0.08 -0.41 0.03 14 1 -0.21 -0.02 -0.04 0.48 -0.01 0.34 0.07 -0.02 0.08 15 8 0.10 -0.04 0.09 0.04 0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.05 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 0.00 18 1 0.09 0.10 -0.01 -0.68 0.01 -0.34 -0.15 -0.03 -0.07 19 1 -0.33 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 -0.03 31 32 33 A A A Frequencies -- 1156.8372 1199.9774 1236.7675 Red. masses -- 1.4211 1.1320 1.2294 Frc consts -- 1.1206 0.9604 1.1079 IR Inten -- 9.1320 54.9235 25.8073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.01 0.01 0.00 0.03 -0.05 0.00 2 6 0.03 -0.09 0.00 -0.01 0.01 -0.01 -0.04 -0.01 0.01 3 6 -0.02 0.07 -0.01 -0.02 0.00 0.02 0.06 0.02 -0.02 4 6 0.00 0.09 0.00 0.01 0.01 0.00 0.01 -0.04 0.00 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 -0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.03 0.04 -0.01 7 1 -0.02 -0.08 -0.01 0.37 0.57 0.02 -0.26 0.33 -0.09 8 1 -0.29 0.37 0.01 -0.04 0.08 0.00 0.20 -0.28 -0.01 9 1 0.40 -0.04 -0.05 0.20 0.03 0.00 -0.37 -0.05 0.04 10 6 0.05 -0.03 0.00 -0.06 -0.06 -0.04 0.03 -0.02 -0.01 11 6 -0.04 -0.05 -0.01 0.00 -0.01 0.01 0.03 0.01 0.01 12 1 -0.32 -0.10 0.05 -0.05 -0.01 0.01 -0.30 -0.02 0.04 13 1 0.23 0.59 -0.07 -0.03 -0.08 0.01 0.22 0.50 -0.06 14 1 -0.15 -0.07 0.03 0.01 0.01 -0.03 0.03 0.01 -0.02 15 8 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 0.02 0.00 0.02 0.01 -0.06 0.00 -0.03 19 1 0.14 -0.05 -0.10 0.34 0.19 0.56 -0.26 0.07 0.26 34 35 36 A A A Frequencies -- 1245.9145 1265.1557 1268.5896 Red. masses -- 1.2918 1.2156 1.1293 Frc consts -- 1.1815 1.1464 1.0708 IR Inten -- 29.8688 18.2805 26.2056 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.04 0.02 0.00 -0.02 0.01 0.00 2 6 -0.08 -0.01 0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 3 6 -0.06 0.05 0.02 -0.01 -0.02 0.00 -0.01 0.01 0.00 4 6 0.08 0.02 -0.02 0.03 0.02 -0.02 0.01 0.02 -0.01 5 6 -0.01 -0.01 0.00 0.04 0.03 0.00 0.03 0.01 0.00 6 6 0.01 0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 7 1 0.31 -0.26 0.09 -0.18 0.11 -0.06 -0.10 0.13 -0.04 8 1 0.34 -0.42 -0.01 -0.05 0.03 0.00 -0.02 0.00 0.00 9 1 -0.07 -0.01 0.01 0.17 0.00 -0.03 -0.01 -0.02 0.00 10 6 -0.02 0.00 0.00 0.05 -0.01 -0.01 0.04 -0.02 -0.01 11 6 0.01 -0.01 0.02 0.05 -0.01 0.04 0.04 0.06 -0.03 12 1 -0.28 -0.04 0.04 -0.13 0.01 0.00 0.04 0.02 0.00 13 1 0.00 0.01 0.00 -0.12 -0.20 0.02 -0.07 -0.12 0.02 14 1 -0.27 -0.05 -0.05 -0.40 0.03 -0.47 -0.45 -0.17 0.48 15 8 0.00 -0.01 0.00 0.02 -0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.11 -0.10 -0.50 0.27 -0.21 -0.06 -0.67 -0.03 19 1 0.45 -0.04 -0.21 -0.28 0.01 0.09 -0.14 0.01 0.10 37 38 39 A A A Frequencies -- 1272.8576 1294.1220 1354.0765 Red. masses -- 1.8494 1.5686 4.1429 Frc consts -- 1.7654 1.5478 4.4755 IR Inten -- 24.5353 39.5747 5.3426 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 0.01 0.14 -0.09 -0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 -0.04 4 6 -0.05 -0.16 0.01 0.09 0.03 0.00 0.20 0.03 -0.02 5 6 -0.02 0.04 0.00 0.06 0.01 -0.01 0.08 0.15 -0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 0.01 7 1 0.05 -0.14 0.04 -0.19 0.09 -0.07 0.05 -0.03 0.05 8 1 -0.01 0.04 0.00 0.21 -0.28 -0.01 -0.34 0.17 0.03 9 1 0.65 0.12 -0.09 0.34 0.01 -0.04 -0.44 -0.15 0.07 10 6 -0.09 0.06 0.01 0.10 -0.02 -0.01 -0.20 0.07 0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 -0.02 -0.09 -0.06 0.02 12 1 -0.63 -0.05 0.08 -0.39 -0.04 0.05 -0.47 0.08 0.05 13 1 0.05 0.08 -0.01 -0.17 -0.33 0.04 -0.22 -0.09 0.03 14 1 0.03 0.03 0.08 0.40 0.02 0.16 0.07 -0.03 0.07 15 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 0.01 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.01 -0.14 -0.03 0.27 0.01 0.13 -0.01 -0.09 0.03 19 1 -0.07 0.00 -0.10 -0.30 -0.01 0.08 0.17 0.05 -0.03 40 41 42 A A A Frequencies -- 1490.1381 1532.3346 1638.7659 Red. masses -- 4.9329 5.0429 10.4089 Frc consts -- 6.4536 6.9765 16.4699 IR Inten -- 14.7058 38.8901 3.9898 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 -0.02 0.01 0.19 -0.01 -0.06 0.33 -0.01 2 6 -0.04 0.18 -0.01 -0.21 -0.07 0.03 -0.13 -0.19 0.03 3 6 -0.23 -0.11 0.04 0.25 -0.20 -0.03 0.13 0.47 -0.05 4 6 0.26 -0.04 -0.03 0.16 0.23 -0.03 0.04 -0.38 0.02 5 6 -0.03 0.18 -0.01 -0.21 0.02 0.02 0.15 0.21 -0.03 6 6 -0.19 -0.17 0.03 0.06 -0.18 0.01 -0.16 -0.45 0.05 7 1 0.01 -0.04 0.00 -0.08 0.01 -0.02 0.03 0.04 0.01 8 1 -0.23 0.47 0.00 0.20 -0.13 -0.02 0.11 -0.02 -0.01 9 1 -0.04 0.15 0.00 0.49 0.01 -0.06 0.03 -0.08 0.00 10 6 0.08 0.00 -0.01 -0.09 0.06 0.01 -0.01 -0.03 0.01 11 6 -0.07 -0.02 0.01 -0.04 -0.06 0.02 0.00 0.03 0.00 12 1 0.04 0.16 -0.01 0.46 0.10 -0.06 -0.10 0.09 0.00 13 1 0.13 0.52 -0.05 0.16 0.15 -0.03 0.06 0.12 -0.02 14 1 0.07 0.01 0.04 -0.15 -0.05 0.03 0.17 0.03 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 -0.08 0.00 -0.08 -0.06 -0.03 0.04 0.00 0.02 19 1 -0.12 -0.01 0.00 -0.13 0.03 0.03 0.23 0.01 -0.04 43 44 45 A A A Frequencies -- 1649.9032 2652.9323 2655.3121 Red. masses -- 10.9570 1.0843 1.0856 Frc consts -- 17.5736 4.4961 4.5098 IR Inten -- 16.8004 67.5282 87.8966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.02 -0.03 -0.16 0.08 0.72 -0.07 0.03 0.31 8 1 -0.01 0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 0.01 0.01 0.04 -0.07 0.00 0.02 -0.03 11 6 0.03 0.00 -0.01 -0.01 0.02 0.03 0.03 -0.04 -0.06 12 1 -0.13 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 1 -0.08 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.02 -0.01 0.04 -0.22 -0.04 -0.09 0.52 0.10 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.07 0.02 0.13 0.01 -0.30 -0.28 -0.01 0.68 19 1 0.00 0.00 0.02 0.04 -0.51 0.15 0.02 -0.23 0.07 46 47 48 A A A Frequencies -- 2719.9623 2734.2086 2747.4185 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6261 4.7569 IR Inten -- 60.5520 89.8116 14.2398 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 -0.01 0.00 0.04 -0.12 0.03 0.57 -0.01 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 0.08 9 1 0.00 0.00 0.00 0.01 -0.12 0.01 -0.04 0.34 -0.02 10 6 0.00 0.00 0.00 0.01 -0.06 -0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 -0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 -0.04 14 1 -0.15 0.76 0.19 0.01 -0.05 -0.01 -0.01 0.03 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.22 -0.03 -0.54 -0.02 0.00 0.04 0.01 0.00 -0.02 19 1 0.00 0.06 -0.02 -0.04 0.74 -0.27 0.00 0.05 -0.02 49 50 51 A A A Frequencies -- 2752.0817 2757.7630 2766.7466 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.3870 213.0826 136.1356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 -0.01 -0.01 0.00 -0.03 -0.03 0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.01 0.00 -0.02 -0.01 0.00 0.03 -0.01 0.00 0.04 8 1 0.48 0.36 -0.09 0.15 0.11 -0.03 0.41 0.31 -0.07 9 1 0.04 -0.32 0.02 -0.08 0.71 -0.04 -0.06 0.48 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 -0.03 -0.04 0.31 -0.01 0.04 -0.35 0.01 13 1 0.15 -0.07 -0.01 -0.53 0.23 0.05 0.54 -0.24 -0.05 14 1 0.00 0.03 0.01 0.00 0.01 0.00 0.01 -0.03 -0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 19 1 0.00 -0.04 0.01 0.00 0.06 -0.02 0.00 0.06 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 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 -- 744.110112620.958213181.28122 X 0.99998 0.00026 -0.00617 Y -0.00031 0.99996 -0.00940 Z 0.00617 0.00940 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42537 0.68858 0.56730 Zero-point vibrational energy 356047.1 (Joules/Mol) 85.09731 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.48 166.49 211.70 340.58 389.69 (Kelvin) 426.56 490.83 505.58 620.26 641.23 674.23 803.27 832.32 925.64 995.93 1068.87 1148.74 1195.63 1241.37 1267.94 1298.30 1365.60 1397.92 1416.99 1508.10 1536.56 1560.69 1588.51 1627.87 1655.24 1664.43 1726.50 1779.43 1792.59 1820.27 1825.22 1831.36 1861.95 1948.21 2143.97 2204.69 2357.82 2373.84 3816.97 3820.40 3913.41 3933.91 3952.92 3959.63 3967.80 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100424 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021456 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.805 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.333 Vibration 1 0.595 1.979 4.974 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643344D-46 -46.191557 -106.359991 Total V=0 0.153154D+17 16.185128 37.267635 Vib (Bot) 0.842816D-60 -60.074267 -138.326112 Vib (Bot) 1 0.447578D+01 0.650869 1.498680 Vib (Bot) 2 0.176772D+01 0.247413 0.569690 Vib (Bot) 3 0.137921D+01 0.139630 0.321510 Vib (Bot) 4 0.829564D+00 -0.081150 -0.186855 Vib (Bot) 5 0.713242D+00 -0.146763 -0.337935 Vib (Bot) 6 0.642736D+00 -0.191967 -0.442021 Vib (Bot) 7 0.543913D+00 -0.264471 -0.608966 Vib (Bot) 8 0.524566D+00 -0.280200 -0.645184 Vib (Bot) 9 0.403820D+00 -0.393812 -0.906785 Vib (Bot) 10 0.386122D+00 -0.413276 -0.951603 Vib (Bot) 11 0.360366D+00 -0.443256 -1.020636 Vib (Bot) 12 0.278845D+00 -0.554638 -1.277101 Vib (Bot) 13 0.263809D+00 -0.578711 -1.332531 Vib (V=0) 0.200640D+03 2.302418 5.301514 Vib (V=0) 1 0.500362D+01 0.699284 1.610162 Vib (V=0) 2 0.233707D+01 0.368672 0.848898 Vib (V=0) 3 0.196704D+01 0.293814 0.676532 Vib (V=0) 4 0.146859D+01 0.166902 0.384306 Vib (V=0) 5 0.137104D+01 0.137051 0.315571 Vib (V=0) 6 0.131432D+01 0.118700 0.273316 Vib (V=0) 7 0.123881D+01 0.093005 0.214152 Vib (V=0) 8 0.122469D+01 0.088025 0.202684 Vib (V=0) 9 0.114271D+01 0.057934 0.133399 Vib (V=0) 10 0.113174D+01 0.053745 0.123752 Vib (V=0) 11 0.111633D+01 0.047793 0.110047 Vib (V=0) 12 0.107250D+01 0.030397 0.069991 Vib (V=0) 13 0.106533D+01 0.027483 0.063282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891653D+06 5.950196 13.700833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028017 -0.000019952 0.000003632 2 6 -0.000026654 -0.000008813 0.000001673 3 6 0.000008967 -0.000006469 0.000001201 4 6 0.000030177 -0.000005653 0.000004631 5 6 -0.000038857 -0.000004189 0.000000460 6 6 0.000016733 0.000027817 -0.000006228 7 1 0.000005373 0.000005126 0.000002699 8 1 -0.000005519 0.000003752 -0.000002486 9 1 0.000008243 0.000007909 0.000001309 10 6 -0.000032388 -0.000004280 0.000001884 11 6 -0.000014820 -0.000025496 -0.000016071 12 1 0.000005872 -0.000001383 -0.000002900 13 1 -0.000004568 -0.000004610 0.000003215 14 1 0.000006728 0.000009496 -0.000003732 15 8 0.000006777 -0.000032954 0.000018932 16 16 0.000030107 0.000049574 -0.000034000 17 8 -0.000021563 -0.000010725 0.000021247 18 1 0.000003778 0.000005848 0.000012139 19 1 -0.000006405 0.000015005 -0.000007606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049574 RMS 0.000016727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033383 RMS 0.000008270 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00603 0.00681 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06088 0.07069 0.08311 0.08369 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11839 Eigenvalues --- 0.14164 0.14526 0.15188 0.15632 0.16197 Eigenvalues --- 0.16384 0.19373 0.21230 0.24579 0.25086 Eigenvalues --- 0.25230 0.25794 0.26355 0.26460 0.27382 Eigenvalues --- 0.27933 0.28123 0.33877 0.38438 0.40295 Eigenvalues --- 0.48155 0.49188 0.52695 0.53126 0.53607 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027956 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63734 -0.00002 0.00000 -0.00010 -0.00010 2.63724 R2 2.64460 0.00002 0.00000 0.00010 0.00010 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65583 0.00000 0.00000 0.00007 0.00007 2.65590 R5 2.05674 -0.00001 0.00000 -0.00002 -0.00002 2.05672 R6 2.66183 -0.00001 0.00000 -0.00005 -0.00005 2.66178 R7 2.80365 -0.00003 0.00000 -0.00006 -0.00006 2.80359 R8 2.64709 0.00002 0.00000 0.00010 0.00010 2.64719 R9 2.83894 -0.00001 0.00000 -0.00006 -0.00006 2.83888 R10 2.63835 -0.00002 0.00000 -0.00010 -0.00010 2.63825 R11 2.05887 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 R14 3.47970 0.00001 0.00000 0.00014 0.00014 3.47985 R15 2.08992 -0.00002 0.00000 -0.00008 -0.00008 2.08984 R16 2.09523 0.00001 0.00000 0.00002 0.00002 2.09525 R17 2.70745 0.00001 0.00000 0.00010 0.00010 2.70755 R18 2.09205 -0.00001 0.00000 -0.00004 -0.00004 2.09201 R19 3.17336 -0.00003 0.00000 -0.00022 -0.00022 3.17314 R20 2.76844 -0.00003 0.00000 -0.00006 -0.00006 2.76838 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09215 0.00001 0.00000 0.00009 0.00009 2.09224 A3 2.09291 -0.00001 0.00000 -0.00011 -0.00011 2.09280 A4 2.09964 -0.00001 0.00000 -0.00004 -0.00004 2.09960 A5 2.08974 0.00001 0.00000 0.00013 0.00013 2.08987 A6 2.09378 -0.00001 0.00000 -0.00010 -0.00010 2.09368 A7 2.08222 0.00001 0.00000 0.00003 0.00003 2.08226 A8 2.09660 0.00000 0.00000 0.00000 0.00000 2.09660 A9 2.10394 -0.00001 0.00000 -0.00003 -0.00003 2.10391 A10 2.09511 0.00000 0.00000 -0.00001 -0.00001 2.09510 A11 2.08059 0.00000 0.00000 -0.00002 -0.00002 2.08057 A12 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A13 2.09846 0.00000 0.00000 -0.00002 -0.00002 2.09843 A14 2.09342 0.00000 0.00000 -0.00008 -0.00008 2.09334 A15 2.09131 0.00001 0.00000 0.00010 0.00010 2.09141 A16 2.09263 0.00000 0.00000 0.00002 0.00002 2.09265 A17 2.09539 -0.00001 0.00000 -0.00011 -0.00011 2.09528 A18 2.09515 0.00001 0.00000 0.00009 0.00009 2.09523 A19 1.91815 0.00000 0.00000 0.00001 0.00001 1.91816 A20 1.98107 0.00001 0.00000 0.00011 0.00011 1.98117 A21 1.96186 -0.00001 0.00000 -0.00002 -0.00002 1.96184 A22 1.89530 -0.00001 0.00000 -0.00019 -0.00019 1.89511 A23 1.82825 0.00000 0.00000 0.00004 0.00004 1.82830 A24 1.87177 0.00000 0.00000 0.00003 0.00003 1.87180 A25 1.97777 0.00000 0.00000 0.00010 0.00010 1.97787 A26 1.90117 0.00001 0.00000 -0.00012 -0.00012 1.90105 A27 1.96460 0.00001 0.00000 0.00016 0.00016 1.96476 A28 1.79465 -0.00001 0.00000 0.00001 0.00001 1.79466 A29 1.90235 -0.00001 0.00000 -0.00011 -0.00011 1.90223 A30 1.91536 -0.00001 0.00000 -0.00006 -0.00006 1.91530 A31 2.08426 -0.00001 0.00000 -0.00012 -0.00012 2.08413 A32 1.77658 -0.00001 0.00000 -0.00013 -0.00013 1.77646 A33 1.80195 0.00000 0.00000 -0.00007 -0.00007 1.80188 A34 1.91178 0.00001 0.00000 0.00027 0.00027 1.91205 D1 -0.00436 0.00000 0.00000 0.00000 0.00000 -0.00436 D2 -3.13721 0.00000 0.00000 -0.00003 -0.00003 -3.13724 D3 3.13580 0.00000 0.00000 -0.00006 -0.00006 3.13574 D4 0.00295 0.00000 0.00000 -0.00009 -0.00009 0.00286 D5 -0.01083 0.00000 0.00000 -0.00004 -0.00004 -0.01087 D6 3.13664 0.00000 0.00000 0.00001 0.00001 3.13665 D7 3.13220 0.00000 0.00000 0.00001 0.00001 3.13221 D8 -0.00351 0.00000 0.00000 0.00006 0.00006 -0.00345 D9 0.01689 0.00000 0.00000 0.00011 0.00011 0.01700 D10 -3.09374 0.00000 0.00000 0.00018 0.00018 -3.09356 D11 -3.13347 0.00000 0.00000 0.00014 0.00014 -3.13333 D12 0.03908 0.00000 0.00000 0.00021 0.00021 0.03930 D13 -0.01438 0.00000 0.00000 -0.00018 -0.00018 -0.01456 D14 3.08830 0.00000 0.00000 -0.00025 -0.00025 3.08805 D15 3.09612 0.00000 0.00000 -0.00025 -0.00025 3.09587 D16 -0.08438 0.00000 0.00000 -0.00032 -0.00032 -0.08471 D17 1.69214 0.00000 0.00000 0.00003 0.00003 1.69218 D18 -2.46490 0.00000 0.00000 -0.00013 -0.00013 -2.46502 D19 -0.33667 0.00000 0.00000 -0.00002 -0.00002 -0.33669 D20 -1.41810 0.00000 0.00000 0.00010 0.00010 -1.41800 D21 0.70805 0.00000 0.00000 -0.00006 -0.00006 0.70799 D22 2.83627 0.00000 0.00000 0.00005 0.00005 2.83632 D23 -0.00064 0.00000 0.00000 0.00013 0.00013 -0.00051 D24 3.13871 0.00000 0.00000 0.00015 0.00015 3.13886 D25 -3.10273 0.00000 0.00000 0.00021 0.00021 -3.10252 D26 0.03662 0.00000 0.00000 0.00023 0.00023 0.03685 D27 -2.82609 0.00000 0.00000 0.00012 0.00012 -2.82597 D28 -0.84010 0.00000 0.00000 0.00012 0.00012 -0.83997 D29 1.28836 0.00000 0.00000 0.00007 0.00007 1.28842 D30 0.27632 0.00000 0.00000 0.00005 0.00005 0.27637 D31 2.26232 0.00000 0.00000 0.00005 0.00005 2.26237 D32 -1.89241 0.00000 0.00000 -0.00001 -0.00001 -1.89243 D33 0.01331 0.00000 0.00000 -0.00002 -0.00002 0.01328 D34 -3.13416 0.00000 0.00000 -0.00007 -0.00007 -3.13424 D35 -3.12605 0.00000 0.00000 -0.00004 -0.00004 -3.12609 D36 0.00967 0.00000 0.00000 -0.00009 -0.00009 0.00957 D37 -0.41650 0.00000 0.00000 0.00062 0.00062 -0.41587 D38 -2.39890 -0.00001 0.00000 0.00040 0.00040 -2.39850 D39 1.72233 0.00001 0.00000 0.00057 0.00057 1.72290 D40 -0.26008 0.00000 0.00000 0.00035 0.00035 -0.25973 D41 -2.59409 0.00001 0.00000 0.00055 0.00055 -2.59354 D42 1.70669 -0.00001 0.00000 0.00033 0.00033 1.70701 D43 1.10302 0.00001 0.00000 0.00068 0.00068 1.10369 D44 -3.07739 0.00001 0.00000 0.00075 0.00075 -3.07664 D45 -1.05500 0.00000 0.00000 0.00060 0.00060 -1.05440 D46 -0.46475 -0.00001 0.00000 -0.00092 -0.00092 -0.46567 D47 1.43432 -0.00001 0.00000 -0.00096 -0.00096 1.43335 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001485 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-3.527309D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1129 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1059 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1071 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6793 -DE/DX = 0.0 ! ! R20 R(16,17) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8712 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.9147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3005 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.733 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9646 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3027 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1266 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5467 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.041 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2091 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7118 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2327 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9441 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.823 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8991 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.057 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.043 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.9018 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5067 -DE/DX = 0.0 ! ! A21 A(3,10,19) 112.4064 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.5926 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7511 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.2444 -DE/DX = 0.0 ! ! A25 A(4,11,14) 113.3179 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9289 -DE/DX = 0.0 ! ! A27 A(4,11,18) 112.5635 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.8259 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9964 -DE/DX = 0.0 ! ! A30 A(15,11,18) 109.7423 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4193 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7908 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.244 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5369 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2497 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7488 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6679 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1688 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6205 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7163 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4619 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2013 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.9675 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2585 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5346 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2394 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8239 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.9468 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3945 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8348 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 96.9526 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -141.2283 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -19.29 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -81.2511 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) 40.568 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 162.5063 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0369 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8347 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7736 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.098 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -161.9231 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -48.134 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 73.8173 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 15.8322 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 129.6214 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -108.4273 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7624 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5743 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1094 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5539 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) -23.8635 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -137.447 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 98.6821 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -14.9014 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -148.6305 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 97.7859 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 63.1982 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) -176.3212 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -60.4472 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -26.6283 -DE/DX = 0.0 ! ! 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 01 15:48:05 2017.