Default is to use a total of 7 processors: 7 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6356. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Labs Year 3\Transition States\Exercise 3\DA product 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 -4.80866 -1.82389 -0.01665 C -3.43586 -1.82389 -0.01665 C -2.71392 -0.59877 -0.01665 C -3.43179 0.62509 -0.01628 C -4.85321 0.59572 -0.01613 C -5.52471 -0.60226 -0.01642 H -1.11208 -1.19764 0.54652 H -5.36939 -2.77024 -0.01673 H -2.87107 -2.76822 -0.01688 C -0.79761 -0.27979 0.9977 C -2.70904 1.84982 -0.01617 H -5.40045 1.55018 -0.01605 H -6.62435 -0.62862 -0.01632 H -3.02295 2.85791 0.15739 O -0.62017 0.62799 -0.0169 S -1.33618 1.84989 -0.01644 O -1.77997 2.05699 1.58014 H -3.02312 1.58129 -1.00316 H 0.16262 -0.45076 1.43771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 2.1916 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.07 estimate D2E/DX2 ! ! R14 R(10,15) 1.3729 estimate D2E/DX2 ! ! R15 R(10,19) 1.07 estimate D2E/DX2 ! ! R16 R(11,14) 1.07 estimate D2E/DX2 ! ! R17 R(11,16) 1.3729 estimate D2E/DX2 ! ! R18 R(11,18) 1.07 estimate D2E/DX2 ! ! R19 R(15,16) 1.4162 estimate D2E/DX2 ! ! R20 R(16,17) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.7031 estimate D2E/DX2 ! ! A9 A(4,3,10) 108.4656 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 54.7601 estimate D2E/DX2 ! ! A20 A(3,10,15) 82.3691 estimate D2E/DX2 ! ! A21 A(3,10,19) 162.1361 estimate D2E/DX2 ! ! A22 A(7,10,15) 107.0714 estimate D2E/DX2 ! ! A23 A(7,10,19) 107.4624 estimate D2E/DX2 ! ! A24 A(15,10,19) 107.0714 estimate D2E/DX2 ! ! A25 A(4,11,14) 131.4754 estimate D2E/DX2 ! ! A26 A(4,11,16) 120.5491 estimate D2E/DX2 ! ! A27 A(4,11,18) 68.5686 estimate D2E/DX2 ! ! A28 A(14,11,16) 107.0591 estimate D2E/DX2 ! ! A29 A(14,11,18) 107.454 estimate D2E/DX2 ! ! A30 A(16,11,18) 107.0591 estimate D2E/DX2 ! ! A31 A(10,15,16) 120.3239 estimate D2E/DX2 ! ! A32 A(11,16,15) 120.3669 estimate D2E/DX2 ! ! A33 A(11,16,17) 74.5781 estimate D2E/DX2 ! ! A34 A(15,16,17) 103.9845 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 145.7369 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -34.2766 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -150.7884 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 29.2159 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 33.527 estimate D2E/DX2 ! ! D18 D(2,3,10,15) 150.7396 estimate D2E/DX2 ! ! D19 D(2,3,10,19) 27.3835 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -177.7301 estimate D2E/DX2 ! ! D21 D(4,3,10,15) -60.5175 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 176.1265 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0078 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -167.5161 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 0.0014 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 97.7182 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 12.4883 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -179.9942 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -82.2775 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D37 D(3,10,15,16) 73.0579 estimate D2E/DX2 ! ! D38 D(7,10,15,16) 122.5063 estimate D2E/DX2 ! ! D39 D(19,10,15,16) -122.4894 estimate D2E/DX2 ! ! D40 D(4,11,16,15) 0.0027 estimate D2E/DX2 ! ! D41 D(4,11,16,17) -97.4042 estimate D2E/DX2 ! ! D42 D(14,11,16,15) 170.2501 estimate D2E/DX2 ! ! D43 D(14,11,16,17) 72.8432 estimate D2E/DX2 ! ! D44 D(18,11,16,15) -74.7671 estimate D2E/DX2 ! ! D45 D(18,11,16,17) -172.1741 estimate D2E/DX2 ! ! D46 D(10,15,16,11) -58.903 estimate D2E/DX2 ! ! D47 D(10,15,16,17) 21.21 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 -4.808663 -1.823895 -0.016653 2 6 0 -3.435862 -1.823895 -0.016653 3 6 0 -2.713924 -0.598774 -0.016653 4 6 0 -3.431794 0.625092 -0.016283 5 6 0 -4.853210 0.595719 -0.016129 6 6 0 -5.524715 -0.602256 -0.016419 7 1 0 -1.112084 -1.197645 0.546525 8 1 0 -5.369394 -2.770241 -0.016733 9 1 0 -2.871073 -2.768217 -0.016881 10 6 0 -0.797613 -0.279792 0.997696 11 6 0 -2.709044 1.849818 -0.016168 12 1 0 -5.400451 1.550175 -0.016047 13 1 0 -6.624352 -0.628623 -0.016317 14 1 0 -3.022953 2.857906 0.157385 15 8 0 -0.620171 0.627994 -0.016900 16 16 0 -1.336183 1.849886 -0.016441 17 8 0 -1.779970 2.056989 1.580137 18 1 0 -3.023120 1.581293 -1.003158 19 1 0 0.162624 -0.450764 1.437712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 3.791313 2.471701 1.800474 3.003361 4.186736 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 4.416070 3.220794 2.191552 2.964098 4.271092 11 C 4.231379 3.744921 2.448597 1.422083 2.483991 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 H 5.013812 4.703195 3.474827 2.276569 2.915036 15 O 4.853373 3.733614 2.426677 2.811625 4.233162 16 S 5.055174 4.231468 2.809645 2.427284 3.733954 17 O 5.175324 4.511427 3.236523 2.706918 3.758747 18 H 3.969466 3.569153 2.412775 1.433617 2.301045 19 H 5.358578 4.117009 3.226703 4.023855 5.326103 6 7 8 9 10 6 C 0.000000 7 H 4.488063 0.000000 8 H 2.173542 4.573293 0.000000 9 H 3.425376 2.424493 2.498322 0.000000 10 C 4.845400 1.070000 5.304016 3.394239 0.000000 11 C 3.733721 3.486250 5.331267 4.620877 3.035907 12 H 2.156015 5.124168 4.320528 5.004624 5.055944 13 H 1.099953 5.570070 2.482226 4.320297 5.924592 14 H 4.273376 4.500038 6.100175 5.630870 3.937437 15 O 5.056488 1.972912 5.839788 4.074409 1.372941 16 S 4.853535 3.107185 6.132892 4.866494 2.419517 17 O 4.862477 3.479521 6.223833 5.198421 2.600925 18 H 3.464031 3.711613 5.041218 4.462521 3.524193 19 H 5.872246 1.725376 6.172406 4.085308 1.070000 11 12 13 14 15 11 C 0.000000 12 H 2.708036 0.000000 13 H 4.633822 2.499019 0.000000 14 H 1.070000 2.718958 5.015589 0.000000 15 O 2.419968 4.868418 6.134271 3.282719 0.000000 16 S 1.372861 4.075304 5.840183 1.972691 1.416225 17 O 1.858571 3.989053 5.764478 2.051998 2.436737 18 H 1.070000 2.574307 4.338946 1.725283 2.766885 19 H 3.956377 6.088101 6.943261 4.768064 1.972912 16 17 18 19 16 S 0.000000 17 O 1.670000 0.000000 18 H 1.972691 2.906050 0.000000 19 H 3.107085 3.175340 4.498452 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 3.024872 0.618327 0.061861 2 6 0 1.910556 1.402100 -0.107201 3 6 0 0.621361 0.811179 -0.211628 4 6 0 0.501553 -0.600721 -0.138359 5 6 0 1.672173 -1.388191 0.037215 6 6 0 2.904881 -0.790720 0.134800 7 1 0 -0.395991 2.250075 0.157536 8 1 0 4.023212 1.073028 0.142825 9 1 0 1.994154 2.497728 -0.165018 10 6 0 -1.226832 1.705354 0.554881 11 6 0 -0.788087 -1.190848 -0.242767 12 1 0 1.568530 -2.482106 0.092598 13 1 0 3.812590 -1.396941 0.270656 14 1 0 -1.130657 -2.184981 -0.044662 15 8 0 -1.782268 1.002105 -0.485262 16 16 0 -1.902461 -0.407113 -0.412108 17 8 0 -1.833641 -0.733617 1.224217 18 1 0 -0.272361 -1.209919 -1.180084 19 1 0 -1.955682 2.420148 0.875424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2273154 0.8080694 0.6561052 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.716179190131 1.168469326606 0.116900390851 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 3.610426750000 2.649585686983 -0.202579858998 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 1.174201769080 1.532906576101 -0.399919105313 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 0.947797586221 -1.135198771111 -0.261460271191 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 3.159949249039 -2.623300704494 0.070325686272 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 5.489429666637 -1.494244357866 0.254734424970 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 -0.748314915393 4.252025703668 0.297699510583 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 7.602767995593 2.027728742910 0.269899560293 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 3.768404656045 4.720021203147 -0.311839326091 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 -2.318375918994 3.222652415018 1.048573139069 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 -1.489267973831 -2.250377520689 -0.458763384533 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 2.964092189550 -4.690500247612 0.174984976802 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 7.204751614225 -2.639835603241 0.511466032554 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 -2.136632453324 -4.129015951060 -0.084398481770 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 -3.367999208321 1.893703500926 -0.917011738072 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 -3.595130454855 -0.769332801322 -0.778771152057 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 -3.465079908313 -1.386335337681 2.313434798613 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 -0.514687539432 -2.286416397451 -2.230035886290 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 -3.695703246224 4.573416161544 1.654311435748 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 350.3657758657 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.511242293652 A.U. after 28 cycles NFock= 27 Conv=0.48D-08 -V/T= 1.0148 ********************************************************************** 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 -- -1.32688 -1.17646 -1.09425 -0.99497 -0.96042 Alpha occ. eigenvalues -- -0.92754 -0.86956 -0.79469 -0.78527 -0.71098 Alpha occ. eigenvalues -- -0.67319 -0.64375 -0.62174 -0.59954 -0.57479 Alpha occ. eigenvalues -- -0.56369 -0.54603 -0.53136 -0.48995 -0.48141 Alpha occ. eigenvalues -- -0.47432 -0.45119 -0.41778 -0.37156 -0.35826 Alpha occ. eigenvalues -- -0.34773 -0.32207 -0.31010 -0.28460 Alpha virt. eigenvalues -- -0.05744 0.00454 0.01199 0.01681 0.05440 Alpha virt. eigenvalues -- 0.07213 0.08933 0.11235 0.12172 0.14459 Alpha virt. eigenvalues -- 0.15421 0.16153 0.17030 0.17739 0.18689 Alpha virt. eigenvalues -- 0.19429 0.19649 0.20182 0.20511 0.21244 Alpha virt. eigenvalues -- 0.21657 0.22064 0.22346 0.26999 0.27420 Alpha virt. eigenvalues -- 0.28993 0.29682 0.31564 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.32688 -1.17646 -1.09425 -0.99497 -0.96042 1 1 C 1S 0.00268 -0.03878 0.36587 0.37127 0.11102 2 1PX -0.00554 0.01965 -0.12130 -0.04482 -0.07955 3 1PY -0.00263 0.01227 -0.05999 -0.00752 0.16092 4 1PZ -0.00044 0.00198 -0.01044 -0.00515 -0.01710 5 2 C 1S 0.00743 -0.03286 0.34029 0.25024 0.36842 6 1PX -0.01037 0.00050 0.01210 0.11901 -0.04102 7 1PY -0.00999 0.02808 -0.13077 -0.04935 0.00325 8 1PZ -0.00068 0.00044 0.00901 0.01449 0.00056 9 3 C 1S 0.08941 -0.06142 0.28700 -0.08379 0.27132 10 1PX -0.04860 -0.02441 0.11450 0.12022 0.05364 11 1PY -0.05878 0.07738 -0.06790 0.09986 0.10222 12 1PZ -0.00188 0.00561 0.01680 0.00574 0.02382 13 4 C 1S 0.21865 -0.25738 0.30565 -0.34267 -0.06049 14 1PX -0.12051 0.05655 0.15786 0.05120 -0.09608 15 1PY -0.01247 0.05738 0.04400 0.05974 0.14510 16 1PZ -0.02853 0.02955 0.00367 0.04136 -0.00089 17 5 C 1S 0.04797 -0.12906 0.36601 -0.10379 -0.34821 18 1PX -0.04351 0.05590 0.03043 0.17119 -0.06297 19 1PY 0.01450 -0.03166 0.13461 0.01542 -0.00362 20 1PZ -0.00996 0.01526 -0.01038 0.02831 0.00132 21 6 C 1S 0.00562 -0.05416 0.37865 0.22544 -0.26775 22 1PX -0.01053 0.03352 -0.11502 0.04284 0.07666 23 1PY 0.00099 -0.00404 0.07102 0.11261 0.10739 24 1PZ -0.00199 0.00545 -0.01890 -0.00072 0.00441 25 7 H 1S 0.03523 0.06456 0.06773 -0.12084 0.23277 26 8 H 1S -0.00074 -0.00796 0.10541 0.14615 0.04684 27 9 H 1S 0.00070 -0.00271 0.09705 0.09161 0.16933 28 10 C 1S 0.10226 0.20249 0.10555 -0.24156 0.36859 29 1PX -0.02478 -0.08390 -0.00361 0.01741 0.02544 30 1PY -0.08765 -0.08898 -0.01017 -0.01233 0.05541 31 1PZ -0.06819 -0.13848 -0.05302 0.09129 -0.06156 32 11 C 1S 0.43742 -0.36765 -0.08155 -0.09874 0.05363 33 1PX -0.07110 -0.02779 0.15357 -0.28562 -0.06819 34 1PY 0.13324 0.00030 0.00313 0.01306 0.01371 35 1PZ -0.03324 0.03972 -0.01082 0.06699 0.03520 36 12 H 1S 0.02032 -0.04915 0.10335 -0.06047 -0.15080 37 13 H 1S -0.00029 -0.01229 0.11044 0.08861 -0.11793 38 14 H 1S 0.14028 -0.15217 -0.05395 -0.00236 0.03217 39 15 O 1S 0.39242 0.66380 0.14161 -0.10623 -0.13162 40 1PX 0.05366 0.02613 0.03074 -0.10290 0.12132 41 1PY -0.18712 -0.04949 0.06578 -0.22168 0.24330 42 1PZ 0.07624 0.12436 0.03822 -0.08190 0.15885 43 16 S 1S 0.56444 -0.00915 -0.16246 0.29862 -0.05068 44 1PX 0.21895 -0.10658 -0.02707 -0.03949 0.04615 45 1PY 0.06734 0.34049 0.09185 -0.02084 -0.14500 46 1PZ 0.08176 -0.01051 -0.04611 0.10197 0.10390 47 1D 0 -0.03992 -0.01902 -0.00198 0.00664 0.02391 48 1D+1 0.00130 -0.00111 -0.00227 0.00401 0.00523 49 1D-1 -0.00787 0.00245 0.00777 -0.02110 0.01412 50 1D+2 -0.02828 -0.06449 -0.00219 -0.02703 0.03908 51 1D-2 -0.02610 0.03691 0.01797 -0.01278 -0.00476 52 17 O 1S 0.13150 -0.05364 -0.10290 0.24405 0.13790 53 1PX 0.03020 -0.02474 -0.00396 -0.01637 0.01330 54 1PY 0.02410 0.03830 0.00491 0.01391 -0.00324 55 1PZ -0.14448 0.04836 0.07389 -0.13290 -0.05142 56 18 H 1S 0.19786 -0.19838 0.03109 -0.16977 -0.02033 57 19 H 1S 0.02333 0.07151 0.03932 -0.10576 0.17110 6 7 8 9 10 O O O O O Eigenvalues -- -0.92754 -0.86956 -0.79469 -0.78527 -0.71098 1 1 C 1S -0.01538 -0.33615 0.18911 -0.21100 -0.16439 2 1PX 0.08067 -0.09812 -0.00776 -0.15736 -0.05166 3 1PY -0.16426 0.02627 0.20130 0.17614 -0.13849 4 1PZ 0.02074 -0.01045 -0.01493 -0.02708 -0.00164 5 2 C 1S -0.26576 0.03826 0.09844 0.31247 0.07842 6 1PX 0.02974 -0.21719 0.24907 -0.06086 -0.22657 7 1PY 0.01549 -0.01380 0.03088 0.14991 0.00540 8 1PZ 0.00960 -0.01893 0.01913 -0.01509 -0.03654 9 3 C 1S -0.20598 0.29158 -0.29973 -0.09211 0.19024 10 1PX -0.09996 0.07045 0.04621 0.16187 0.09125 11 1PY 0.04521 -0.07156 -0.01893 0.26447 0.07752 12 1PZ 0.01808 0.02161 -0.00889 0.00423 -0.03127 13 4 C 1S -0.13209 0.18282 0.11153 -0.23380 -0.11057 14 1PX 0.04923 0.18654 0.01646 0.13268 -0.10437 15 1PY -0.10203 0.13887 -0.28321 -0.21490 0.10373 16 1PZ 0.04910 0.06509 0.01529 0.01886 -0.04100 17 5 C 1S 0.23091 0.19449 0.08208 0.31741 -0.14105 18 1PX 0.15103 -0.06791 -0.24244 0.05051 0.18757 19 1PY -0.01958 0.04653 -0.05176 -0.15417 0.00819 20 1PZ 0.02362 0.00136 -0.02773 0.00775 0.01509 21 6 C 1S 0.32635 -0.14836 -0.24369 -0.08976 0.18388 22 1PX -0.02826 -0.15139 -0.03131 -0.18517 0.08087 23 1PY -0.07782 -0.13462 0.08852 -0.22951 -0.08783 24 1PZ 0.00233 -0.00455 -0.00814 -0.00718 0.00949 25 7 H 1S 0.15019 -0.02392 -0.17465 0.06028 -0.12901 26 8 H 1S -0.00283 -0.19352 0.12711 -0.13588 -0.13816 27 9 H 1S -0.10907 0.00074 0.06876 0.22521 0.03008 28 10 C 1S 0.36335 -0.08970 -0.14821 0.05209 -0.28851 29 1PX -0.06317 0.04399 -0.15300 -0.00655 -0.00048 30 1PY 0.04608 -0.03490 -0.07437 0.07050 -0.16425 31 1PZ -0.05966 0.05079 -0.05533 0.00531 -0.21184 32 11 C 1S 0.02435 -0.24277 0.06563 0.08369 0.16674 33 1PX -0.12166 -0.02777 0.18925 -0.17534 -0.03883 34 1PY -0.05913 0.08741 -0.15568 -0.17911 -0.18647 35 1PZ 0.09855 0.16259 0.08817 -0.06082 -0.01045 36 12 H 1S 0.10844 0.06386 0.07888 0.22947 -0.07731 37 13 H 1S 0.15709 -0.09539 -0.15228 -0.05615 0.15547 38 14 H 1S 0.06949 -0.11606 0.09170 0.14294 0.18254 39 15 O 1S -0.08428 -0.08781 0.20266 0.03547 0.28432 40 1PX 0.08393 -0.05389 -0.09063 -0.05152 0.08594 41 1PY 0.26997 -0.12240 0.15216 0.00202 0.29468 42 1PZ 0.21697 0.00549 0.05300 -0.02984 -0.09168 43 16 S 1S -0.01131 0.07244 -0.20284 0.11447 -0.23896 44 1PX -0.00609 -0.09512 -0.08531 -0.02025 0.05462 45 1PY -0.16368 0.07191 0.00423 -0.07851 -0.14700 46 1PZ 0.20131 0.20320 0.13932 -0.09258 -0.00675 47 1D 0 0.03782 0.03810 0.02372 -0.02055 0.00003 48 1D+1 0.00835 0.00787 0.00266 -0.00348 -0.00141 49 1D-1 0.01171 -0.01623 -0.00421 -0.00079 -0.01208 50 1D+2 0.02729 -0.01013 -0.01021 -0.02485 0.00367 51 1D-2 -0.00683 0.02336 0.00161 -0.02702 -0.01490 52 17 O 1S 0.33257 0.47055 0.40112 -0.24299 0.18635 53 1PX 0.00369 -0.02463 -0.00696 -0.00759 0.02668 54 1PY 0.00122 0.04886 -0.00881 -0.04398 -0.08778 55 1PZ -0.11252 -0.11082 -0.00563 -0.00676 0.05215 56 18 H 1S -0.07077 -0.17697 0.06465 0.01540 0.07348 57 19 H 1S 0.19431 -0.05782 -0.05710 0.05271 -0.25582 11 12 13 14 15 O O O O O Eigenvalues -- -0.67319 -0.64375 -0.62174 -0.59954 -0.57479 1 1 C 1S -0.03369 0.04957 -0.11976 0.03962 0.03023 2 1PX 0.13222 0.01196 -0.07142 0.32222 0.24990 3 1PY 0.08612 0.17240 0.00339 -0.03370 0.26531 4 1PZ 0.00928 0.00002 -0.01640 0.06937 -0.01417 5 2 C 1S 0.12262 0.00682 0.13541 -0.03813 -0.03877 6 1PX -0.00355 0.16678 -0.02925 -0.19945 0.07515 7 1PY 0.27050 0.04901 0.09349 0.11006 0.06247 8 1PZ -0.01510 0.02722 -0.02480 0.02015 -0.03334 9 3 C 1S -0.01317 -0.04393 -0.03220 0.17910 0.12641 10 1PX -0.11599 -0.13372 0.10420 -0.00845 -0.04323 11 1PY 0.16637 -0.06811 -0.03946 0.06316 -0.23503 12 1PZ -0.01738 0.02746 -0.02190 0.09138 -0.07006 13 4 C 1S -0.02506 -0.00830 0.03874 0.10839 0.06255 14 1PX -0.27046 -0.01995 -0.16935 0.02893 0.04646 15 1PY -0.10718 0.07031 0.01142 -0.03815 0.28220 16 1PZ -0.06755 0.08881 -0.03762 0.20652 -0.08103 17 5 C 1S 0.00769 0.13107 -0.10151 0.00622 0.06722 18 1PX 0.09371 0.04395 0.10703 -0.24067 0.04960 19 1PY -0.22991 -0.09411 -0.01491 -0.14373 -0.19240 20 1PZ 0.00727 0.04548 0.00519 0.07213 -0.01771 21 6 C 1S 0.11169 -0.07484 0.11467 -0.01336 -0.07019 22 1PX 0.17879 -0.09917 0.10866 0.29659 0.11400 23 1PY -0.19770 -0.08871 -0.14322 0.01387 -0.24662 24 1PZ 0.02501 0.01085 0.01326 0.07794 0.00362 25 7 H 1S 0.15396 -0.09074 -0.29015 0.05485 -0.08658 26 8 H 1S 0.08278 0.07645 -0.10094 0.21108 0.24638 27 9 H 1S 0.23148 0.03978 0.12272 0.04708 0.02677 28 10 C 1S 0.03101 -0.13252 -0.02041 -0.01557 -0.04730 29 1PX 0.20903 0.08305 -0.37060 0.09829 -0.18164 30 1PY 0.04725 -0.31589 -0.17593 -0.04407 0.13346 31 1PZ 0.03388 -0.23116 0.11981 0.01828 0.00626 32 11 C 1S -0.03319 -0.05304 0.03242 0.05715 -0.06171 33 1PX 0.31219 -0.11309 0.16734 -0.00757 -0.19974 34 1PY 0.18020 0.25277 0.11195 -0.26447 0.15957 35 1PZ -0.05895 0.12552 0.00372 0.37411 -0.11496 36 12 H 1S 0.13681 0.11841 -0.04926 0.12253 0.15858 37 13 H 1S 0.21751 -0.05614 0.16888 0.16220 0.12492 38 14 H 1S -0.17158 -0.12876 -0.08020 0.24130 -0.09703 39 15 O 1S -0.07097 -0.08750 -0.13341 0.00435 0.13294 40 1PX 0.13537 0.45415 -0.28315 -0.09522 -0.25871 41 1PY -0.19481 0.10483 -0.01448 -0.11353 0.32507 42 1PZ -0.14531 0.22641 0.51215 0.06330 -0.21214 43 16 S 1S -0.09332 -0.01558 -0.00622 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0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 12 H 1S 0.83685 37 13 H 1S 0.00000 0.85336 38 14 H 1S 0.00000 0.00000 0.72448 39 15 O 1S 0.00000 0.00000 0.00000 1.74655 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73203 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 1.41775 42 1PZ 0.00000 1.55891 43 16 S 1S 0.00000 0.00000 1.74432 44 1PX 0.00000 0.00000 0.00000 0.91380 45 1PY 0.00000 0.00000 0.00000 0.00000 0.67718 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 0.97204 47 1D 0 0.00000 0.11271 48 1D+1 0.00000 0.00000 0.02867 49 1D-1 0.00000 0.00000 0.00000 0.04915 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.07989 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 0.10420 52 17 O 1S 0.00000 1.95268 53 1PX 0.00000 0.00000 1.84368 54 1PY 0.00000 0.00000 0.00000 1.78560 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.31950 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 0.80523 57 19 H 1S 0.00000 0.81269 Gross orbital populations: 1 1 1 C 1S 1.10497 2 1PX 1.05288 3 1PY 0.99557 4 1PZ 1.04639 5 2 C 1S 1.10698 6 1PX 0.96113 7 1PY 1.06567 8 1PZ 0.96946 9 3 C 1S 1.23222 10 1PX 0.96793 11 1PY 0.95127 12 1PZ 1.03535 13 4 C 1S 1.06489 14 1PX 0.89930 15 1PY 0.96174 16 1PZ 0.93477 17 5 C 1S 1.10762 18 1PX 0.97693 19 1PY 1.07395 20 1PZ 1.07906 21 6 C 1S 1.10531 22 1PX 1.02592 23 1PY 0.99440 24 1PZ 0.95723 25 7 H 1S 0.85733 26 8 H 1S 0.84427 27 9 H 1S 0.85209 28 10 C 1S 1.13076 29 1PX 0.92239 30 1PY 1.03091 31 1PZ 0.96079 32 11 C 1S 1.06629 33 1PX 1.11681 34 1PY 1.25541 35 1PZ 1.22072 36 12 H 1S 0.83685 37 13 H 1S 0.85336 38 14 H 1S 0.72448 39 15 O 1S 1.74655 40 1PX 1.73203 41 1PY 1.41775 42 1PZ 1.55891 43 16 S 1S 1.74432 44 1PX 0.91380 45 1PY 0.67718 46 1PZ 0.97204 47 1D 0 0.11271 48 1D+1 0.02867 49 1D-1 0.04915 50 1D+2 0.07989 51 1D-2 0.10420 52 17 O 1S 1.95268 53 1PX 1.84368 54 1PY 1.78560 55 1PZ 1.31950 56 18 H 1S 0.80523 57 19 H 1S 0.81269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.199802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.103249 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.186771 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.860706 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.237569 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.082851 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 0.857335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844271 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852091 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.044849 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.659225 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836849 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 0.853365 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.724483 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.455244 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.681958 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.901460 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805234 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 0.812688 Mulliken charges: 1 1 C -0.199802 2 C -0.103249 3 C -0.186771 4 C 0.139294 5 C -0.237569 6 C -0.082851 7 H 0.142665 8 H 0.155729 9 H 0.147909 10 C -0.044849 11 C -0.659225 12 H 0.163151 13 H 0.146635 14 H 0.275517 15 O -0.455244 16 S 1.318042 17 O -0.901460 18 H 0.194766 19 H 0.187312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044074 2 C 0.044660 3 C -0.186771 4 C 0.139294 5 C -0.074418 6 C 0.063784 10 C 0.285129 11 C -0.188943 15 O -0.455244 16 S 1.318042 17 O -0.901460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0267 Y= 1.1350 Z= -5.5289 Tot= 5.9970 N-N= 3.503657758657D+02 E-N=-6.277252407669D+02 KE=-3.457566947900D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.326876 -1.129237 2 O -1.176455 -1.021526 3 O -1.094247 -1.076209 4 O -0.994970 -0.928714 5 O -0.960424 -0.928994 6 O -0.927539 -0.864071 7 O -0.869560 -0.826702 8 O -0.794687 -0.743820 9 O -0.785272 -0.767439 10 O -0.710976 -0.659703 11 O -0.673192 -0.621708 12 O -0.643752 -0.547611 13 O -0.621745 -0.529758 14 O -0.599538 -0.569802 15 O -0.574787 -0.498191 16 O -0.563694 -0.519273 17 O -0.546026 -0.520042 18 O -0.531359 -0.483902 19 O -0.489950 -0.465868 20 O -0.481409 -0.431256 21 O -0.474324 -0.455127 22 O -0.451191 -0.449152 23 O -0.417784 -0.321285 24 O -0.371556 -0.368515 25 O -0.358259 -0.364734 26 O -0.347732 -0.320555 27 O -0.322074 -0.289480 28 O -0.310103 -0.334326 29 O -0.284598 -0.250836 30 V -0.057440 -0.344455 31 V 0.004537 -0.275806 32 V 0.011994 -0.283145 33 V 0.016806 -0.138646 34 V 0.054403 -0.116311 35 V 0.072127 -0.126397 36 V 0.089329 -0.239885 37 V 0.112348 -0.216705 38 V 0.121723 -0.108437 39 V 0.144586 -0.226352 40 V 0.154205 -0.209752 41 V 0.161525 -0.222805 42 V 0.170298 -0.196772 43 V 0.177395 -0.187728 44 V 0.186886 -0.203912 45 V 0.194293 -0.244120 46 V 0.196489 -0.243773 47 V 0.201817 -0.251635 48 V 0.205108 -0.253754 49 V 0.212441 -0.249704 50 V 0.216566 -0.236411 51 V 0.220645 -0.230622 52 V 0.223459 -0.192011 53 V 0.269995 -0.113984 54 V 0.274205 -0.119372 55 V 0.289926 -0.076417 56 V 0.296824 -0.087228 57 V 0.315641 -0.062955 Total kinetic energy from orbitals=-3.457566947900D+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 -0.016919200 -0.000775280 -0.005783766 2 6 0.045778818 0.012589104 0.003237980 3 6 -0.054236822 0.010999217 0.042367327 4 6 -0.052016109 -0.124933078 0.076207985 5 6 -0.004831400 0.010171106 -0.004900491 6 6 -0.007117713 -0.011122474 -0.000734477 7 1 0.013908715 -0.027874699 -0.001376307 8 1 0.003257367 0.004592712 -0.000067738 9 1 -0.002855257 0.004182125 0.001408040 10 6 -0.006391087 -0.058462933 -0.061718887 11 6 -0.345808378 0.024376925 -0.104008796 12 1 0.002310666 -0.004747027 0.002638570 13 1 0.004954646 0.000285604 0.001454972 14 1 -0.045967198 0.034145438 0.020415290 15 8 0.095851006 -0.104861604 -0.014384832 16 16 0.324395262 0.160612246 0.116580431 17 8 0.084888063 0.014115109 0.020057487 18 1 -0.024811642 0.043039280 -0.131354970 19 1 -0.014389735 0.013668227 0.039962184 ------------------------------------------------------------------- Cartesian Forces: Max 0.345808378 RMS 0.080510729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.450150475 RMS 0.058763681 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 --- 0.00631 0.01457 0.01811 0.01914 0.02014 Eigenvalues --- 0.02019 0.02130 0.02159 0.02196 0.02290 Eigenvalues --- 0.03085 0.04253 0.04940 0.05326 0.07145 Eigenvalues --- 0.07893 0.09527 0.11487 0.12416 0.13038 Eigenvalues --- 0.15482 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16012 0.19451 0.21195 0.21269 0.22000 Eigenvalues --- 0.23167 0.23275 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37418 0.39720 0.39757 0.40570 0.42006 Eigenvalues --- 0.42686 0.47668 0.48472 0.49772 1.06631 Eigenvalues --- 1.33078 RFO step: Lambda=-3.35462286D-01 EMin= 6.31328385D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.06721460 RMS(Int)= 0.00265802 Iteration 2 RMS(Cart)= 0.00222269 RMS(Int)= 0.00049329 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00049328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01042 0.00000 0.00705 0.00709 2.60130 R2 2.67590 -0.01174 0.00000 -0.00455 -0.00445 2.67145 R3 2.07869 -0.00561 0.00000 -0.00447 -0.00447 2.07422 R4 2.68721 -0.02416 0.00000 -0.02031 -0.02037 2.66684 R5 2.07933 -0.00506 0.00000 -0.00403 -0.00403 2.07530 R6 2.68127 0.01418 0.00000 -0.00466 -0.00502 2.67625 R7 4.14143 0.02558 0.00000 0.00264 0.00227 4.14371 R8 2.68666 0.00780 0.00000 0.00514 0.00510 2.69176 R9 2.68735 0.12009 0.00000 0.09312 0.09317 2.78052 R10 2.59524 0.00188 0.00000 0.00417 0.00423 2.59946 R11 2.07909 -0.00527 0.00000 -0.00420 -0.00420 2.07490 R12 2.07861 -0.00496 0.00000 -0.00395 -0.00395 2.07466 R13 2.02201 0.02040 0.00000 0.01543 0.01543 2.03744 R14 2.59448 0.04570 0.00000 0.02849 0.02869 2.62318 R15 2.02201 0.00134 0.00000 0.00101 0.00101 2.02302 R16 2.02201 0.04897 0.00000 0.03704 0.03704 2.05904 R17 2.59433 0.45015 0.00000 0.14659 0.14691 2.74125 R18 2.02201 0.11765 0.00000 0.08899 0.08899 2.11099 R19 2.67628 0.15584 0.00000 0.06273 0.06297 2.73925 R20 3.15584 -0.00163 0.00000 -0.00119 -0.00119 3.15465 A1 2.10096 -0.00008 0.00000 -0.00129 -0.00129 2.09967 A2 2.10570 -0.00044 0.00000 0.00013 0.00013 2.10583 A3 2.07652 0.00052 0.00000 0.00116 0.00116 2.07769 A4 2.10330 0.01367 0.00000 0.00249 0.00233 2.10562 A5 2.10981 -0.00715 0.00000 -0.00159 -0.00151 2.10830 A6 2.07008 -0.00652 0.00000 -0.00090 -0.00083 2.06925 A7 2.07862 -0.01117 0.00000 0.00494 0.00517 2.08378 A8 2.17648 -0.05686 0.00000 -0.03352 -0.03336 2.14312 A9 1.89308 0.07181 0.00000 0.03479 0.03455 1.92763 A10 2.08061 0.00050 0.00000 -0.00330 -0.00327 2.07734 A11 2.07798 0.02034 0.00000 0.00813 0.00767 2.08565 A12 2.12459 -0.02085 0.00000 -0.00484 -0.00440 2.12019 A13 2.10235 0.00292 0.00000 0.00001 -0.00010 2.10226 A14 2.07073 -0.00109 0.00000 0.00040 0.00045 2.07118 A15 2.11010 -0.00183 0.00000 -0.00041 -0.00035 2.10975 A16 2.10053 -0.00585 0.00000 -0.00286 -0.00284 2.09769 A17 2.07699 0.00310 0.00000 0.00162 0.00161 2.07860 A18 2.10566 0.00275 0.00000 0.00124 0.00123 2.10690 A19 0.95574 0.00460 0.00000 0.01944 0.01944 0.97518 A20 1.43761 0.04248 0.00000 0.02048 0.01993 1.45754 A21 2.82981 0.00288 0.00000 0.01764 0.01767 2.84748 A22 1.86875 0.02159 0.00000 0.02517 0.02515 1.89390 A23 1.87557 -0.00125 0.00000 -0.00108 -0.00099 1.87458 A24 1.86875 -0.04056 0.00000 -0.01970 -0.01973 1.84902 A25 2.29468 -0.01538 0.00000 -0.03067 -0.03105 2.26363 A26 2.10398 -0.04063 0.00000 -0.01569 -0.01643 2.08754 A27 1.19675 0.07065 0.00000 0.07895 0.07943 1.27618 A28 1.86853 0.04677 0.00000 0.03565 0.03491 1.90345 A29 1.87543 -0.03559 0.00000 -0.03826 -0.03743 1.83800 A30 1.86853 -0.00859 0.00000 -0.00390 -0.00319 1.86534 A31 2.10005 0.02160 0.00000 0.01536 0.01423 2.11428 A32 2.10080 -0.09180 0.00000 -0.03911 -0.03872 2.06208 A33 1.30163 0.15012 0.00000 0.16058 0.16164 1.46328 A34 1.81487 -0.05905 0.00000 -0.04739 -0.04508 1.76979 D1 -0.00019 0.00318 0.00000 0.00104 0.00106 0.00087 D2 -3.14154 0.00960 0.00000 0.00559 0.00556 -3.13598 D3 3.14151 -0.00075 0.00000 -0.00041 -0.00038 3.14113 D4 0.00016 0.00566 0.00000 0.00415 0.00413 0.00428 D5 -0.00005 -0.00171 0.00000 0.00045 0.00049 0.00043 D6 -3.14148 -0.00093 0.00000 0.00077 0.00075 -3.14073 D7 3.14144 0.00217 0.00000 0.00187 0.00190 -3.13985 D8 0.00001 0.00294 0.00000 0.00218 0.00217 0.00217 D9 0.00030 -0.00043 0.00000 -0.00077 -0.00083 -0.00054 D10 2.54359 0.03114 0.00000 0.02371 0.02363 2.56722 D11 -3.14153 -0.00669 0.00000 -0.00522 -0.00524 3.13642 D12 -0.59824 0.02487 0.00000 0.01926 0.01922 -0.57902 D13 -0.00017 -0.00374 0.00000 -0.00094 -0.00088 -0.00104 D14 3.14150 -0.00660 0.00000 -0.00009 0.00017 -3.14152 D15 -2.63175 0.00580 0.00000 -0.00154 -0.00219 -2.63394 D16 0.50991 0.00294 0.00000 -0.00070 -0.00115 0.50877 D17 0.58516 -0.00333 0.00000 -0.00097 -0.00099 0.58417 D18 2.63090 -0.01369 0.00000 0.00478 0.00556 2.63647 D19 0.47793 -0.02046 0.00000 -0.02854 -0.02855 0.44938 D20 -3.10198 0.00645 0.00000 0.01545 0.01542 -3.08656 D21 -1.05623 -0.00392 0.00000 0.02120 0.02197 -1.03426 D22 3.07399 -0.01068 0.00000 -0.01212 -0.01214 3.06184 D23 -0.00007 0.00525 0.00000 0.00242 0.00241 0.00234 D24 -3.14138 -0.00069 0.00000 -0.00149 -0.00146 3.14035 D25 3.14145 0.00819 0.00000 0.00155 0.00134 -3.14040 D26 0.00014 0.00225 0.00000 -0.00236 -0.00252 -0.00239 D27 -2.92371 0.02049 0.00000 0.02523 0.02404 -2.89966 D28 0.00003 -0.03677 0.00000 -0.04261 -0.04244 -0.04242 D29 1.70550 0.00406 0.00000 0.00048 0.00031 1.70581 D30 0.21796 0.01755 0.00000 0.02610 0.02512 0.24308 D31 -3.14149 -0.03970 0.00000 -0.04174 -0.04137 3.10033 D32 -1.43601 0.00113 0.00000 0.00135 0.00138 -1.43463 D33 0.00018 -0.00256 0.00000 -0.00219 -0.00222 -0.00204 D34 -3.14158 -0.00335 0.00000 -0.00251 -0.00250 3.13911 D35 3.14149 0.00352 0.00000 0.00181 0.00173 -3.13997 D36 -0.00027 0.00272 0.00000 0.00149 0.00145 0.00118 D37 1.27510 0.01688 0.00000 0.00898 0.00905 1.28415 D38 2.13814 0.03466 0.00000 0.03060 0.03070 2.16884 D39 -2.13784 0.02407 0.00000 0.03199 0.03183 -2.10601 D40 0.00005 0.06139 0.00000 0.07257 0.07168 0.07173 D41 -1.70002 0.02901 0.00000 0.03131 0.03241 -1.66761 D42 2.97143 0.01213 0.00000 0.01336 0.01149 2.98292 D43 1.27135 -0.02025 0.00000 -0.02790 -0.02778 1.24358 D44 -1.30493 -0.01047 0.00000 -0.01541 -0.01659 -1.32152 D45 -3.00500 -0.04286 0.00000 -0.05667 -0.05585 -3.06086 D46 -1.02805 -0.02066 0.00000 -0.03902 -0.03966 -1.06771 D47 0.37018 0.10840 0.00000 0.11664 0.11664 0.48682 Item Value Threshold Converged? Maximum Force 0.450150 0.000450 NO RMS Force 0.058764 0.000300 NO Maximum Displacement 0.461058 0.001800 NO RMS Displacement 0.067132 0.001200 NO Predicted change in Energy=-1.523361D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.814993 -1.842306 -0.008138 2 6 0 -3.438625 -1.820832 -0.001597 3 6 0 -2.738310 -0.595660 -0.010586 4 6 0 -3.464641 0.619998 -0.027144 5 6 0 -4.888305 0.574356 -0.035620 6 6 0 -5.547157 -0.633126 -0.025055 7 1 0 -1.125769 -1.243724 0.535012 8 1 0 -5.359879 -2.795117 -0.001584 9 1 0 -2.861738 -2.755276 0.006237 10 6 0 -0.810385 -0.322354 0.997673 11 6 0 -2.736862 1.898760 -0.036642 12 1 0 -5.445613 1.520322 -0.047258 13 1 0 -6.644275 -0.673370 -0.029183 14 1 0 -3.101110 2.908246 0.151748 15 8 0 -0.601930 0.622052 0.001915 16 16 0 -1.287548 1.899005 0.024532 17 8 0 -1.535989 2.111221 1.661613 18 1 0 -3.016733 1.676948 -1.095113 19 1 0 0.147912 -0.498372 1.441214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376551 0.000000 3 C 2.422137 1.411230 0.000000 4 C 2.808336 2.441103 1.416212 0.000000 5 C 2.417930 2.799939 2.447865 1.424420 0.000000 6 C 1.413671 2.420145 2.809135 2.430474 1.375578 7 H 3.776730 2.443421 1.821524 3.042992 4.217548 8 H 1.097631 2.154170 3.422034 3.905841 3.402483 9 H 2.156137 1.098201 2.163206 3.428860 3.898099 10 C 4.399863 3.186161 2.192755 2.997224 4.301303 11 C 4.279604 3.785375 2.494556 1.471388 2.526410 12 H 3.421472 3.897870 3.436308 2.176060 1.097988 13 H 2.170973 3.404941 3.906783 3.432620 2.154134 14 H 5.052791 4.743586 3.526376 2.323840 2.945541 15 O 4.880887 3.743599 2.459084 2.862859 4.286804 16 S 5.142114 4.297092 2.886051 2.525522 3.837155 17 O 5.400954 4.674113 3.401327 2.965694 4.059627 18 H 4.098829 3.688935 2.533469 1.567904 2.416819 19 H 5.342023 4.085811 3.232254 4.056768 5.356796 6 7 8 9 10 6 C 0.000000 7 H 4.498353 0.000000 8 H 2.170214 4.541194 0.000000 9 H 3.422860 2.361775 2.498471 0.000000 10 C 4.855879 1.078167 5.273610 3.333182 0.000000 11 C 3.782637 3.577375 5.377167 4.655908 3.116804 12 H 2.155955 5.161399 4.316532 4.995999 5.096339 13 H 1.097863 5.576516 2.480372 4.317774 5.933963 14 H 4.307636 4.613861 6.136277 5.670445 4.049664 15 O 5.102105 2.009905 5.857912 4.063630 1.388124 16 S 4.955645 3.188025 6.214446 4.913322 2.471664 17 O 5.144489 3.562747 6.438984 5.308547 2.624806 18 H 3.589501 3.842314 5.165802 4.569640 3.639359 19 H 5.882340 1.731766 6.139419 4.026260 1.070535 11 12 13 14 15 11 C 0.000000 12 H 2.735079 0.000000 13 H 4.678010 2.499880 0.000000 14 H 1.089600 2.731782 5.041302 0.000000 15 O 2.487852 4.926517 6.179726 3.390432 0.000000 16 S 1.450605 4.175890 5.942602 2.079364 1.449549 17 O 2.090767 4.307500 6.058657 2.316148 2.417580 18 H 1.117090 2.649903 4.451883 1.754387 2.854392 19 H 4.031405 6.130105 6.951726 4.880974 1.972104 16 17 18 19 16 S 0.000000 17 O 1.669369 0.000000 18 H 2.071954 3.159230 0.000000 19 H 3.132882 3.113531 4.602168 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 3.062726 0.619701 0.082848 2 6 0 1.936250 1.387321 -0.108733 3 6 0 0.665435 0.784119 -0.221634 4 6 0 0.555004 -0.625228 -0.136771 5 6 0 1.733883 -1.400207 0.059762 6 6 0 2.960786 -0.787703 0.168212 7 1 0 -0.330807 2.277288 0.088042 8 1 0 4.051291 1.088629 0.170255 9 1 0 2.006693 2.480843 -0.181479 10 6 0 -1.171526 1.741083 0.498066 11 6 0 -0.768820 -1.256631 -0.254270 12 1 0 1.641422 -2.492295 0.125898 13 1 0 3.871898 -1.380586 0.322059 14 1 0 -1.077849 -2.274455 -0.018130 15 8 0 -1.765265 1.007432 -0.519834 16 16 0 -1.948587 -0.425660 -0.402223 17 8 0 -2.064846 -0.608739 1.252999 18 1 0 -0.288622 -1.320214 -1.260877 19 1 0 -1.898182 2.467092 0.799606 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1960382 0.7703180 0.6302482 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.2274116731 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 0.013674 0.005383 0.003934 Ang= 1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.363770407263 A.U. after 19 cycles NFock= 18 Conv=0.66D-08 -V/T= 1.0106 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 -0.016192101 0.000541252 -0.005789913 2 6 0.040316344 0.008339036 0.001030458 3 6 -0.048528763 0.023195173 0.046182332 4 6 -0.021209460 -0.070800366 0.060380397 5 6 0.007485374 0.013377582 -0.005428384 6 6 -0.005492593 -0.012517752 -0.000755417 7 1 0.016274365 -0.020456341 -0.001879907 8 1 0.002687716 0.003440436 0.000186610 9 1 -0.002656901 0.002561314 0.001657639 10 6 -0.008003734 -0.044270583 -0.077202489 11 6 -0.246028568 -0.008395222 -0.107663638 12 1 0.002105394 -0.003841263 0.002078568 13 1 0.004018851 0.000524988 0.001378590 14 1 -0.030145141 0.010923140 0.020928917 15 8 0.069436222 -0.100622194 -0.009294993 16 16 0.203026583 0.137459866 0.145191123 17 8 0.056503604 0.007089331 -0.040275273 18 1 -0.008598167 0.039797191 -0.072413185 19 1 -0.014999026 0.013654412 0.041688565 ------------------------------------------------------------------- Cartesian Forces: Max 0.246028568 RMS 0.060571594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.298213957 RMS 0.039301073 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= -1.47D-01 DEPred=-1.52D-01 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0607D+00 Trust test= 9.68D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10909690 RMS(Int)= 0.01598560 Iteration 2 RMS(Cart)= 0.03047686 RMS(Int)= 0.00292690 Iteration 3 RMS(Cart)= 0.00093952 RMS(Int)= 0.00275977 Iteration 4 RMS(Cart)= 0.00000169 RMS(Int)= 0.00275977 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00275977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60130 0.00935 0.01417 0.00000 0.01441 2.61571 R2 2.67145 -0.01009 -0.00891 0.00000 -0.00835 2.66310 R3 2.07422 -0.00432 -0.00894 0.00000 -0.00894 2.06528 R4 2.66684 -0.01904 -0.04075 0.00000 -0.04106 2.62577 R5 2.07530 -0.00356 -0.00806 0.00000 -0.00806 2.06724 R6 2.67625 -0.00205 -0.01004 0.00000 -0.01146 2.66479 R7 4.14371 0.00566 0.00455 0.00000 0.00293 4.14664 R8 2.69176 -0.00406 0.01021 0.00000 0.00998 2.70174 R9 2.78052 0.05482 0.18634 0.00000 0.18658 2.96710 R10 2.59946 0.00520 0.00846 0.00000 0.00878 2.60824 R11 2.07490 -0.00440 -0.00839 0.00000 -0.00839 2.06651 R12 2.07466 -0.00404 -0.00790 0.00000 -0.00790 2.06676 R13 2.03744 0.01353 0.03087 0.00000 0.03087 2.06831 R14 2.62318 0.02313 0.05739 0.00000 0.05838 2.68155 R15 2.02302 0.00160 0.00202 0.00000 0.00202 2.02504 R16 2.05904 0.02382 0.07408 0.00000 0.07408 2.13312 R17 2.74125 0.29821 0.29383 0.00000 0.29510 3.03635 R18 2.11099 0.06287 0.17797 0.00000 0.17797 2.28897 R19 2.73925 0.13115 0.12595 0.00000 0.12657 2.86582 R20 3.15465 -0.04700 -0.00238 0.00000 -0.00238 3.15227 A1 2.09967 -0.00222 -0.00258 0.00000 -0.00253 2.09714 A2 2.10583 0.00046 0.00025 0.00000 0.00023 2.10605 A3 2.07769 0.00175 0.00233 0.00000 0.00230 2.07999 A4 2.10562 0.00630 0.00465 0.00000 0.00380 2.10943 A5 2.10830 -0.00415 -0.00302 0.00000 -0.00262 2.10568 A6 2.06925 -0.00218 -0.00165 0.00000 -0.00125 2.06800 A7 2.08378 -0.00254 0.01034 0.00000 0.01132 2.09511 A8 2.14312 -0.04346 -0.06671 0.00000 -0.06580 2.07732 A9 1.92763 0.04993 0.06910 0.00000 0.06787 1.99550 A10 2.07734 0.00069 -0.00654 0.00000 -0.00624 2.07111 A11 2.08565 0.01965 0.01534 0.00000 0.01238 2.09804 A12 2.12019 -0.02033 -0.00881 0.00000 -0.00615 2.11403 A13 2.10226 0.00216 -0.00019 0.00000 -0.00085 2.10141 A14 2.07118 -0.00094 0.00089 0.00000 0.00120 2.07237 A15 2.10975 -0.00123 -0.00071 0.00000 -0.00040 2.10935 A16 2.09769 -0.00439 -0.00568 0.00000 -0.00554 2.09216 A17 2.07860 0.00257 0.00322 0.00000 0.00314 2.08174 A18 2.10690 0.00182 0.00247 0.00000 0.00239 2.10929 A19 0.97518 0.01255 0.03888 0.00000 0.03923 1.01441 A20 1.45754 0.02744 0.03986 0.00000 0.03639 1.49393 A21 2.84748 0.01127 0.03534 0.00000 0.03593 2.88341 A22 1.89390 0.01684 0.05030 0.00000 0.05000 1.94390 A23 1.87458 -0.00072 -0.00199 0.00000 -0.00151 1.87307 A24 1.84902 -0.02983 -0.03947 0.00000 -0.03992 1.80909 A25 2.26363 -0.01694 -0.06210 0.00000 -0.06295 2.20068 A26 2.08754 -0.02412 -0.03287 0.00000 -0.03814 2.04940 A27 1.27618 0.05190 0.15887 0.00000 0.16166 1.43784 A28 1.90345 0.03113 0.06983 0.00000 0.06468 1.96813 A29 1.83800 -0.02315 -0.07485 0.00000 -0.06986 1.76814 A30 1.86534 -0.00256 -0.00639 0.00000 -0.00249 1.86285 A31 2.11428 0.01332 0.02845 0.00000 0.02075 2.13503 A32 2.06208 -0.06699 -0.07743 0.00000 -0.07382 1.98826 A33 1.46328 0.08895 0.32328 0.00000 0.32854 1.79182 A34 1.76979 -0.02363 -0.09017 0.00000 -0.07858 1.69121 D1 0.00087 0.00228 0.00211 0.00000 0.00218 0.00305 D2 -3.13598 0.00670 0.01112 0.00000 0.01088 -3.12510 D3 3.14113 -0.00026 -0.00075 0.00000 -0.00060 3.14053 D4 0.00428 0.00416 0.00825 0.00000 0.00810 0.01238 D5 0.00043 -0.00090 0.00097 0.00000 0.00116 0.00159 D6 -3.14073 -0.00052 0.00151 0.00000 0.00147 -3.13926 D7 -3.13985 0.00161 0.00379 0.00000 0.00390 -3.13595 D8 0.00217 0.00198 0.00433 0.00000 0.00421 0.00639 D9 -0.00054 -0.00059 -0.00167 0.00000 -0.00198 -0.00252 D10 2.56722 0.02342 0.04725 0.00000 0.04659 2.61381 D11 3.13642 -0.00491 -0.01048 0.00000 -0.01050 3.12591 D12 -0.57902 0.01909 0.03844 0.00000 0.03807 -0.54095 D13 -0.00104 -0.00242 -0.00175 0.00000 -0.00144 -0.00248 D14 -3.14152 -0.00258 0.00034 0.00000 0.00181 -3.13970 D15 -2.63394 0.00287 -0.00438 0.00000 -0.00807 -2.64201 D16 0.50877 0.00271 -0.00229 0.00000 -0.00481 0.50395 D17 0.58417 -0.00087 -0.00198 0.00000 -0.00201 0.58215 D18 2.63647 -0.00763 0.01113 0.00000 0.01534 2.65180 D19 0.44938 -0.01922 -0.05710 0.00000 -0.05714 0.39224 D20 -3.08656 0.00912 0.03083 0.00000 0.03055 -3.05601 D21 -1.03426 0.00236 0.04394 0.00000 0.04790 -0.98636 D22 3.06184 -0.00923 -0.02429 0.00000 -0.02458 3.03727 D23 0.00234 0.00381 0.00482 0.00000 0.00475 0.00709 D24 3.14035 -0.00018 -0.00291 0.00000 -0.00270 3.13765 D25 -3.14040 0.00400 0.00268 0.00000 0.00147 -3.13892 D26 -0.00239 0.00001 -0.00505 0.00000 -0.00597 -0.00836 D27 -2.89966 0.01546 0.04809 0.00000 0.04077 -2.85889 D28 -0.04242 -0.02845 -0.08488 0.00000 -0.08351 -0.12593 D29 1.70581 0.00067 0.00062 0.00000 -0.00014 1.70567 D30 0.24308 0.01528 0.05024 0.00000 0.04411 0.28719 D31 3.10033 -0.02863 -0.08274 0.00000 -0.08018 3.02015 D32 -1.43463 0.00049 0.00276 0.00000 0.00320 -1.43143 D33 -0.00204 -0.00217 -0.00445 0.00000 -0.00461 -0.00665 D34 3.13911 -0.00254 -0.00500 0.00000 -0.00492 3.13419 D35 -3.13997 0.00191 0.00345 0.00000 0.00299 -3.13698 D36 0.00118 0.00153 0.00291 0.00000 0.00268 0.00386 D37 1.28415 0.00494 0.01810 0.00000 0.01772 1.30187 D38 2.16884 0.02653 0.06140 0.00000 0.06162 2.23046 D39 -2.10601 0.01863 0.06366 0.00000 0.06202 -2.04399 D40 0.07173 0.04289 0.14336 0.00000 0.13816 0.20989 D41 -1.66761 0.02181 0.06482 0.00000 0.07017 -1.59744 D42 2.98292 0.00183 0.02298 0.00000 0.01288 2.99580 D43 1.24358 -0.01925 -0.05555 0.00000 -0.05511 1.18846 D44 -1.32152 -0.01144 -0.03317 0.00000 -0.03942 -1.36094 D45 -3.06086 -0.03252 -0.11171 0.00000 -0.10742 3.11491 D46 -1.06771 -0.01288 -0.07932 0.00000 -0.08279 -1.15050 D47 0.48682 0.06396 0.23327 0.00000 0.23318 0.72000 Item Value Threshold Converged? Maximum Force 0.298214 0.000450 NO RMS Force 0.039301 0.000300 NO Maximum Displacement 0.927628 0.001800 NO RMS Displacement 0.132610 0.001200 NO Predicted change in Energy=-1.080016D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.825775 -1.878226 0.009676 2 6 0 -3.443326 -1.812471 0.030888 3 6 0 -2.787533 -0.587735 0.005014 4 6 0 -3.530313 0.609818 -0.046577 5 6 0 -4.957567 0.530947 -0.074340 6 6 0 -5.590092 -0.695394 -0.042474 7 1 0 -1.155624 -1.331333 0.515036 8 1 0 -5.338314 -2.843295 0.029133 9 1 0 -2.841937 -2.725932 0.055816 10 6 0 -0.840129 -0.401720 0.998993 11 6 0 -2.793283 1.995837 -0.078523 12 1 0 -5.534835 1.459006 -0.110575 13 1 0 -6.681527 -0.764081 -0.056436 14 1 0 -3.258903 3.001604 0.135526 15 8 0 -0.572600 0.613479 0.044317 16 16 0 -1.199926 1.991599 0.128571 17 8 0 -1.045110 2.181696 1.778564 18 1 0 -2.990506 1.891369 -1.269054 19 1 0 0.115349 -0.584396 1.448468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384175 0.000000 3 C 2.412430 1.389500 0.000000 4 C 2.805663 2.425087 1.410148 0.000000 5 C 2.414237 2.792061 2.442703 1.429701 0.000000 6 C 1.409252 2.421126 2.805029 2.438500 1.380223 7 H 3.744929 2.387357 1.864453 3.118112 4.274368 8 H 1.092901 2.157216 3.405087 3.898536 3.397232 9 H 2.157857 1.093938 2.139492 3.407576 3.885883 10 C 4.363965 3.115137 2.194306 3.058352 4.356054 11 C 4.375747 3.864937 2.584929 1.570122 2.613436 12 H 3.413846 3.885484 3.427854 2.177918 1.093548 13 H 2.165527 3.404805 3.898470 3.437709 2.156260 14 H 5.126760 4.818742 3.622510 2.414015 3.005603 15 O 4.929431 3.758521 2.519997 2.959112 4.387348 16 S 5.304382 4.417390 3.031292 2.714904 4.036651 17 O 5.822831 4.975860 3.721729 3.460951 4.633093 18 H 4.383287 3.951370 2.794710 1.851544 2.673466 19 H 5.306489 4.022669 3.241958 4.117300 5.412708 6 7 8 9 10 6 C 0.000000 7 H 4.514393 0.000000 8 H 2.163793 4.474039 0.000000 9 H 3.418348 2.235943 2.499276 0.000000 10 C 4.871658 1.094501 5.209183 3.209172 0.000000 11 C 3.881516 3.755569 5.468635 4.723930 3.274772 12 H 2.156184 5.230189 4.309053 4.979267 5.170466 13 H 1.093683 5.584260 2.476828 4.313225 5.947031 14 H 4.374234 4.831372 6.204685 5.743247 4.263644 15 O 5.186126 2.084175 5.887405 4.037535 1.419016 16 S 5.150024 3.345623 6.364931 4.995658 2.571977 17 O 5.678969 3.734982 6.836859 5.502841 2.706249 18 H 3.866999 4.115285 5.441923 4.805915 3.876392 19 H 5.898075 1.744873 6.071209 3.907838 1.071604 11 12 13 14 15 11 C 0.000000 12 H 2.793801 0.000000 13 H 4.768237 2.501989 0.000000 14 H 1.128799 2.760443 5.092307 0.000000 15 O 2.618671 5.036138 6.263131 3.595509 0.000000 16 S 1.606765 4.374047 6.138075 2.293370 1.516526 17 O 2.557231 4.924304 6.619217 2.876231 2.385411 18 H 1.211269 2.828890 4.705900 1.810388 3.033845 19 H 4.177253 6.207310 6.963803 5.095958 1.969725 16 17 18 19 16 S 0.000000 17 O 1.668108 0.000000 18 H 2.273671 3.627235 0.000000 19 H 3.179281 3.017763 4.812554 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 3.127466 0.648036 0.115094 2 6 0 1.970383 1.370451 -0.119888 3 6 0 0.742646 0.730832 -0.239300 4 6 0 0.663541 -0.672388 -0.124269 5 6 0 1.865237 -1.409950 0.112318 6 6 0 3.074267 -0.755246 0.233246 7 1 0 -0.220428 2.317090 -0.059129 8 1 0 4.091628 1.154286 0.207488 9 1 0 2.004621 2.458467 -0.228280 10 6 0 -1.075455 1.792629 0.378822 11 6 0 -0.721367 -1.399438 -0.261069 12 1 0 1.804735 -2.497844 0.205447 13 1 0 3.996999 -1.311497 0.421114 14 1 0 -0.951515 -2.457188 0.058904 15 8 0 -1.739854 0.991148 -0.585443 16 16 0 -2.034633 -0.478391 -0.354329 17 8 0 -2.499030 -0.340976 1.241927 18 1 0 -0.335957 -1.573229 -1.396159 19 1 0 -1.805192 2.533236 0.638285 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1562830 0.7044099 0.5815196 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 339.0362678649 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999499 0.029947 0.009611 0.003642 Ang= 3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.227872701906 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0067 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 -0.012104594 0.001061012 -0.006036725 2 6 0.026705825 -0.004151493 -0.000509874 3 6 -0.031171479 0.041688082 0.049699512 4 6 0.014471292 0.007366235 0.032962921 5 6 0.022566886 0.016726177 -0.005142831 6 6 -0.001828362 -0.010655185 -0.000565928 7 1 0.020888180 -0.007343672 -0.003642460 8 1 0.001828138 0.001262606 0.000370155 9 1 -0.002051012 -0.000792127 0.002163322 10 6 -0.014685199 -0.018741242 -0.094757184 11 6 -0.114474858 -0.043021915 -0.086072453 12 1 0.001681815 -0.002220995 0.001206232 13 1 0.002101316 0.000905600 0.001194209 14 1 -0.007148203 -0.020478394 0.012237678 15 8 0.027813215 -0.086292187 -0.006276040 16 16 0.080879177 0.087178977 0.142167839 17 8 -0.008201357 0.002367394 -0.093754929 18 1 0.008916763 0.023238341 0.012628348 19 1 -0.016187544 0.011902785 0.042128210 ------------------------------------------------------------------- Cartesian Forces: Max 0.142167839 RMS 0.041012220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094300688 RMS 0.018881178 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 --- 0.00476 0.01423 0.01810 0.01838 0.02008 Eigenvalues --- 0.02019 0.02129 0.02159 0.02197 0.02289 Eigenvalues --- 0.03073 0.04648 0.05065 0.05489 0.07048 Eigenvalues --- 0.08481 0.10423 0.11415 0.12588 0.13104 Eigenvalues --- 0.14772 0.15992 0.15999 0.16000 0.16000 Eigenvalues --- 0.16174 0.20224 0.21674 0.22000 0.23033 Eigenvalues --- 0.23317 0.23521 0.33632 0.33649 0.33675 Eigenvalues --- 0.33685 0.35446 0.37230 0.37230 0.37241 Eigenvalues --- 0.38128 0.39039 0.39969 0.41979 0.42575 Eigenvalues --- 0.46147 0.48465 0.49735 0.50493 0.72204 Eigenvalues --- 1.15501 RFO step: Lambda=-1.00862346D-01 EMin= 4.76196530D-03 Quartic linear search produced a step of 0.54585. Iteration 1 RMS(Cart)= 0.08040963 RMS(Int)= 0.01812021 Iteration 2 RMS(Cart)= 0.01329745 RMS(Int)= 0.00533649 Iteration 3 RMS(Cart)= 0.00058012 RMS(Int)= 0.00527904 Iteration 4 RMS(Cart)= 0.00000883 RMS(Int)= 0.00527903 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00527903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61571 0.00590 0.00786 0.01243 0.02056 2.63627 R2 2.66310 -0.00535 -0.00456 -0.00368 -0.00811 2.65499 R3 2.06528 -0.00197 -0.00488 -0.00425 -0.00913 2.05616 R4 2.62577 -0.00362 -0.02241 -0.00390 -0.02620 2.59958 R5 2.06724 -0.00042 -0.00440 0.00038 -0.00401 2.06323 R6 2.66479 -0.02037 -0.00625 -0.06615 -0.07179 2.59300 R7 4.14664 -0.02275 0.00160 -0.20781 -0.20757 3.93906 R8 2.70174 -0.02038 0.00545 -0.05410 -0.04891 2.65283 R9 2.96710 -0.03748 0.10185 -0.11832 -0.01680 2.95030 R10 2.60824 0.00754 0.00479 0.01749 0.02215 2.63039 R11 2.06651 -0.00281 -0.00458 -0.00688 -0.01146 2.05505 R12 2.06676 -0.00217 -0.00431 -0.00497 -0.00928 2.05748 R13 2.06831 0.00183 0.01685 -0.00027 0.01658 2.08488 R14 2.68155 -0.00930 0.03187 -0.02814 0.00698 2.68853 R15 2.02504 0.00121 0.00110 0.00266 0.00376 2.02880 R16 2.13312 -0.01298 0.04043 -0.04610 -0.00566 2.12746 R17 3.03635 0.09430 0.16108 0.04059 0.20191 3.23825 R18 2.28897 -0.01587 0.09715 -0.06868 0.02847 2.31744 R19 2.86582 0.08207 0.06909 0.06995 0.13734 3.00316 R20 3.15227 -0.09323 -0.00130 -0.23170 -0.23300 2.91926 A1 2.09714 -0.00446 -0.00138 -0.01062 -0.01185 2.08529 A2 2.10605 0.00117 0.00012 0.00010 0.00014 2.10619 A3 2.07999 0.00329 0.00125 0.01054 0.01171 2.09170 A4 2.10943 -0.00403 0.00208 -0.02867 -0.02647 2.08295 A5 2.10568 -0.00028 -0.00143 0.00301 0.00149 2.10717 A6 2.06800 0.00428 -0.00068 0.02557 0.02477 2.09277 A7 2.09511 0.00599 0.00618 0.03612 0.04197 2.13708 A8 2.07732 -0.02271 -0.03592 -0.04979 -0.08645 1.99088 A9 1.99550 0.02024 0.03705 0.04236 0.07865 2.07415 A10 2.07111 0.00290 -0.00340 0.00384 0.00132 2.07243 A11 2.09804 0.01529 0.00676 0.03143 0.03457 2.13261 A12 2.11403 -0.01820 -0.00336 -0.03539 -0.03654 2.07749 A13 2.10141 0.00088 -0.00046 -0.00504 -0.00614 2.09527 A14 2.07237 -0.00071 0.00065 0.00102 0.00198 2.07435 A15 2.10935 -0.00018 -0.00022 0.00401 0.00411 2.11346 A16 2.09216 -0.00129 -0.00302 0.00435 0.00109 2.09325 A17 2.08174 0.00140 0.00172 0.00155 0.00338 2.08512 A18 2.10929 -0.00011 0.00131 -0.00590 -0.00448 2.10481 A19 1.01441 0.02094 0.02142 0.12423 0.14495 1.15936 A20 1.49393 0.00981 0.01986 0.04617 0.05609 1.55003 A21 2.88341 0.01901 0.01961 0.10350 0.12123 3.00463 A22 1.94390 0.00670 0.02730 0.01917 0.03406 1.97796 A23 1.87307 -0.00129 -0.00082 -0.01111 -0.01361 1.85946 A24 1.80909 -0.01863 -0.02179 -0.06964 -0.10809 1.70100 A25 2.20068 -0.01828 -0.03436 -0.09679 -0.12902 2.07165 A26 2.04940 -0.00019 -0.02082 0.01092 -0.02184 2.02756 A27 1.43784 0.02320 0.08824 0.12894 0.21977 1.65761 A28 1.96813 0.01091 0.03531 0.03791 0.05937 2.02750 A29 1.76814 -0.00619 -0.03813 -0.01419 -0.04049 1.72764 A30 1.86285 -0.00101 -0.00136 -0.00757 -0.00751 1.85534 A31 2.13503 0.00017 0.01133 0.01941 0.02154 2.15657 A32 1.98826 -0.03356 -0.04030 -0.06947 -0.11081 1.87745 A33 1.79182 0.00424 0.17933 -0.01042 0.17725 1.96907 A34 1.69121 0.01634 -0.04289 0.08760 0.05143 1.74263 D1 0.00305 0.00061 0.00119 -0.00574 -0.00475 -0.00170 D2 -3.12510 0.00297 0.00594 0.00234 0.00791 -3.11718 D3 3.14053 -0.00015 -0.00033 0.00118 0.00075 3.14128 D4 0.01238 0.00221 0.00442 0.00926 0.01342 0.02580 D5 0.00159 -0.00011 0.00063 0.00954 0.01012 0.01171 D6 -3.13926 0.00004 0.00080 0.00864 0.00942 -3.12984 D7 -3.13595 0.00064 0.00213 0.00276 0.00469 -3.13126 D8 0.00639 0.00079 0.00230 0.00186 0.00399 0.01038 D9 -0.00252 0.00032 -0.00108 -0.00108 -0.00177 -0.00429 D10 2.61381 0.01357 0.02543 0.07153 0.09594 2.70975 D11 3.12591 -0.00202 -0.00573 -0.00915 -0.01450 3.11141 D12 -0.54095 0.01123 0.02078 0.06346 0.08321 -0.45773 D13 -0.00248 -0.00176 -0.00079 0.00386 0.00268 0.00019 D14 -3.13970 0.00098 0.00099 0.03475 0.03766 -3.10204 D15 -2.64201 -0.00236 -0.00440 -0.03924 -0.05245 -2.69447 D16 0.50395 0.00037 -0.00263 -0.00834 -0.01747 0.48648 D17 0.58215 0.00363 -0.00110 0.07628 0.06999 0.65214 D18 2.65180 -0.00426 0.00837 0.01267 0.02809 2.67990 D19 0.39224 -0.01701 -0.03119 -0.17887 -0.21120 0.18104 D20 -3.05601 0.01293 0.01668 0.14510 0.15562 -2.90038 D21 -0.98636 0.00504 0.02615 0.08149 0.11373 -0.87263 D22 3.03727 -0.00771 -0.01342 -0.11005 -0.12557 2.91169 D23 0.00709 0.00228 0.00259 0.00004 0.00286 0.00995 D24 3.13765 0.00061 -0.00147 -0.00060 -0.00175 3.13590 D25 -3.13892 -0.00039 0.00080 -0.03098 -0.03082 3.11345 D26 -0.00836 -0.00206 -0.00326 -0.03161 -0.03543 -0.04379 D27 -2.85889 0.00502 0.02226 0.04935 0.05490 -2.80399 D28 -0.12593 -0.01493 -0.04559 -0.08423 -0.12961 -0.25554 D29 1.70567 -0.00444 -0.00008 -0.02813 -0.02564 1.68003 D30 0.28719 0.00776 0.02408 0.08091 0.08988 0.37707 D31 3.02015 -0.01218 -0.04377 -0.05267 -0.09462 2.92552 D32 -1.43143 -0.00170 0.00174 0.00344 0.00934 -1.42210 D33 -0.00665 -0.00136 -0.00252 -0.00670 -0.00923 -0.01588 D34 3.13419 -0.00151 -0.00269 -0.00578 -0.00852 3.12567 D35 -3.13698 0.00035 0.00163 -0.00603 -0.00450 -3.14148 D36 0.00386 0.00020 0.00146 -0.00511 -0.00379 0.00007 D37 1.30187 -0.00938 0.00967 -0.04750 -0.03412 1.26775 D38 2.23046 0.01729 0.03364 0.11217 0.14737 2.37784 D39 -2.04399 0.00864 0.03386 0.06986 0.08752 -1.95647 D40 0.20989 0.01821 0.07542 0.12067 0.18850 0.39839 D41 -1.59744 0.00869 0.03830 0.04917 0.09105 -1.50640 D42 2.99580 -0.00555 0.00703 -0.02605 -0.03376 2.96204 D43 1.18846 -0.01508 -0.03008 -0.09755 -0.13121 1.05725 D44 -1.36094 -0.00826 -0.02152 -0.02903 -0.05835 -1.41929 D45 3.11491 -0.01778 -0.05864 -0.10053 -0.15580 2.95911 D46 -1.15050 0.00002 -0.04519 -0.01790 -0.06990 -1.22040 D47 0.72000 0.00414 0.12728 -0.00400 0.11724 0.83723 Item Value Threshold Converged? Maximum Force 0.094301 0.000450 NO RMS Force 0.018881 0.000300 NO Maximum Displacement 0.345115 0.001800 NO RMS Displacement 0.090141 0.001200 NO Predicted change in Energy=-6.488464D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.810577 -1.878927 0.044412 2 6 0 -3.419080 -1.794805 0.097646 3 6 0 -2.816477 -0.558765 0.059485 4 6 0 -3.533641 0.607268 -0.034642 5 6 0 -4.934360 0.535346 -0.093928 6 6 0 -5.571496 -0.701253 -0.045054 7 1 0 -1.131310 -1.441192 0.382435 8 1 0 -5.309773 -2.845311 0.072793 9 1 0 -2.806924 -2.697651 0.144469 10 6 0 -0.924739 -0.507932 0.933401 11 6 0 -2.842000 2.003709 -0.129635 12 1 0 -5.504757 1.458643 -0.163140 13 1 0 -6.657886 -0.766509 -0.075471 14 1 0 -3.441530 2.922269 0.123822 15 8 0 -0.594922 0.585757 0.085361 16 16 0 -1.177707 2.051950 0.275660 17 8 0 -0.934983 2.238211 1.789867 18 1 0 -2.900439 2.068316 -1.352873 19 1 0 0.040650 -0.628350 1.387414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395054 0.000000 3 C 2.391545 1.375638 0.000000 4 C 2.796065 2.408439 1.372158 0.000000 5 C 2.421399 2.786105 2.388733 1.403817 0.000000 6 C 1.404961 2.418494 2.760681 2.421815 1.391944 7 H 3.720602 2.332389 1.929446 3.184546 4.312402 8 H 1.088072 2.163077 3.383045 3.884133 3.405520 9 H 2.166782 1.091814 2.140595 3.388612 3.877510 10 C 4.215409 2.928526 2.084463 2.997857 4.268594 11 C 4.356656 3.848816 2.569570 1.561230 2.556431 12 H 3.415309 3.873368 3.368434 2.150965 1.087484 13 H 2.159721 3.402533 3.849388 3.413186 2.160024 14 H 4.993203 4.717200 3.537291 2.322246 2.823714 15 O 4.883451 3.693656 2.499182 2.941246 4.343433 16 S 5.357519 4.455666 3.090005 2.780974 4.068062 17 O 5.917573 5.029868 3.789105 3.569570 4.737452 18 H 4.602364 4.158930 2.983850 2.067206 2.841087 19 H 5.186714 3.872189 3.151414 4.040365 5.319707 6 7 8 9 10 6 C 0.000000 7 H 4.521671 0.000000 8 H 2.163185 4.418935 0.000000 9 H 3.415315 2.107843 2.508225 0.000000 10 C 4.752588 1.103273 5.043066 2.993311 0.000000 11 C 3.843712 3.880208 5.444619 4.709475 3.333808 12 H 2.164151 5.275768 4.314824 4.964646 5.103566 13 H 1.088773 5.586404 2.482098 4.313651 5.826977 14 H 4.206565 4.944066 6.062831 5.655675 4.330812 15 O 5.141954 2.117661 5.831141 3.959447 1.422711 16 S 5.195033 3.495081 6.410795 5.022974 2.655110 17 O 5.788319 3.944289 6.923101 5.529398 2.876619 18 H 4.063921 4.296249 5.655187 4.996521 3.970830 19 H 5.792535 1.744759 5.938869 3.733041 1.073594 11 12 13 14 15 11 C 0.000000 12 H 2.718179 0.000000 13 H 4.715721 2.507726 0.000000 14 H 1.125802 2.545870 4.898137 0.000000 15 O 2.665739 4.993011 6.214018 3.682926 0.000000 16 S 1.713611 4.389524 6.172468 2.430104 1.589205 17 O 2.715914 5.030387 6.727514 3.086489 2.398247 18 H 1.226336 2.927395 4.877130 1.789593 3.095465 19 H 4.187940 6.124646 6.857806 5.131192 1.890331 16 17 18 19 16 S 0.000000 17 O 1.544808 0.000000 18 H 2.370694 3.710619 0.000000 19 H 3.147125 3.054669 4.840577 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 3.131569 0.625531 0.145020 2 6 0 1.963099 1.354324 -0.077946 3 6 0 0.766822 0.687426 -0.206589 4 6 0 0.673893 -0.679375 -0.128897 5 6 0 1.843517 -1.424126 0.090259 6 6 0 3.066113 -0.774935 0.236261 7 1 0 -0.112809 2.404237 -0.246258 8 1 0 4.089493 1.130814 0.249760 9 1 0 1.993500 2.441395 -0.174954 10 6 0 -0.903719 1.837744 0.274086 11 6 0 -0.678577 -1.433649 -0.327219 12 1 0 1.771162 -2.507115 0.157493 13 1 0 3.976477 -1.342770 0.421266 14 1 0 -0.772822 -2.485882 0.061824 15 8 0 -1.678826 1.022546 -0.596988 16 16 0 -2.096325 -0.473446 -0.260424 17 8 0 -2.623687 -0.283035 1.179043 18 1 0 -0.487887 -1.684007 -1.512487 19 1 0 -1.672096 2.544722 0.523854 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1622562 0.7006991 0.5736619 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 338.5675790728 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.005087 0.001854 0.007331 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.142141254106 A.U. after 19 cycles NFock= 18 Conv=0.78D-08 -V/T= 1.0042 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 -0.004533993 0.002131592 -0.005567064 2 6 0.007083225 -0.015198456 -0.002046428 3 6 0.022044428 0.011622828 0.066464720 4 6 0.020955594 0.051720833 0.010778506 5 6 -0.001362334 0.004469719 -0.004669371 6 6 -0.000395040 -0.004823040 -0.000354745 7 1 0.025058298 -0.002017297 -0.006509282 8 1 0.000778992 -0.000250075 0.000357227 9 1 -0.001717099 -0.000995017 0.002832961 10 6 -0.036284969 -0.001178911 -0.098400973 11 6 -0.055997983 -0.034210196 -0.063317145 12 1 -0.001947883 -0.000352695 0.000450474 13 1 -0.000116517 0.000864234 0.000862856 14 1 0.004771449 -0.018024216 0.008096230 15 8 0.011533281 -0.048309190 -0.018901617 16 16 0.039537549 0.043744812 0.073991872 17 8 -0.018258381 0.004487822 -0.048390405 18 1 0.006933746 0.005115228 0.037061182 19 1 -0.018082362 0.001202025 0.047261003 ------------------------------------------------------------------- Cartesian Forces: Max 0.098400973 RMS 0.028891831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049759538 RMS 0.011864648 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= -8.57D-02 DEPred=-6.49D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.13D-01 DXNew= 8.4853D-01 2.4382D+00 Trust test= 1.32D+00 RLast= 8.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00309 0.01393 0.01688 0.01810 0.02000 Eigenvalues --- 0.02019 0.02128 0.02157 0.02198 0.02287 Eigenvalues --- 0.03036 0.03911 0.05178 0.05946 0.06407 Eigenvalues --- 0.08584 0.09760 0.11575 0.11720 0.13842 Eigenvalues --- 0.14687 0.15883 0.15998 0.16000 0.16005 Eigenvalues --- 0.16172 0.19344 0.21996 0.22216 0.22563 Eigenvalues --- 0.23481 0.23738 0.33618 0.33664 0.33669 Eigenvalues --- 0.33686 0.35364 0.37230 0.37237 0.37384 Eigenvalues --- 0.38719 0.39063 0.40413 0.41997 0.43648 Eigenvalues --- 0.46507 0.48441 0.49718 0.50446 0.65056 Eigenvalues --- 1.14809 RFO step: Lambda=-5.87419502D-02 EMin= 3.08550451D-03 Quartic linear search produced a step of 0.83824. Iteration 1 RMS(Cart)= 0.06623374 RMS(Int)= 0.05304541 Iteration 2 RMS(Cart)= 0.03857581 RMS(Int)= 0.02489148 Iteration 3 RMS(Cart)= 0.03417969 RMS(Int)= 0.00916090 Iteration 4 RMS(Cart)= 0.00393011 RMS(Int)= 0.00883018 Iteration 5 RMS(Cart)= 0.00001750 RMS(Int)= 0.00883017 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00883017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63627 0.00326 0.01723 0.00332 0.02083 2.65710 R2 2.65499 -0.00005 -0.00680 0.00234 -0.00465 2.65034 R3 2.05616 -0.00013 -0.00765 0.00143 -0.00622 2.04994 R4 2.59958 0.01153 -0.02196 0.03928 0.01779 2.61737 R5 2.06323 -0.00002 -0.00336 -0.00063 -0.00400 2.05923 R6 2.59300 0.00997 -0.06018 0.06659 0.00887 2.60188 R7 3.93906 -0.04578 -0.17400 -0.43243 -0.60868 3.33038 R8 2.65283 0.00453 -0.04100 0.04454 0.00326 2.65609 R9 2.95030 -0.04334 -0.01409 -0.07803 -0.09206 2.85823 R10 2.63039 0.00427 0.01857 0.00347 0.02157 2.65196 R11 2.05505 0.00069 -0.00961 0.00625 -0.00335 2.05169 R12 2.05748 0.00004 -0.00778 0.00257 -0.00521 2.05227 R13 2.08488 0.00027 0.01390 0.00241 0.01630 2.10118 R14 2.68853 -0.00354 0.00585 0.00616 0.01721 2.70575 R15 2.02880 0.00359 0.00315 0.01198 0.01514 2.04393 R16 2.12746 -0.01542 -0.00475 -0.02895 -0.03370 2.09376 R17 3.23825 0.02802 0.16925 0.00830 0.17957 3.41783 R18 2.31744 -0.03703 0.02387 -0.09249 -0.06862 2.24882 R19 3.00316 0.04284 0.11513 0.02419 0.13309 3.13626 R20 2.91926 -0.04976 -0.19531 -0.04821 -0.24352 2.67574 A1 2.08529 0.00182 -0.00993 0.01418 0.00453 2.08982 A2 2.10619 -0.00176 0.00012 -0.01016 -0.01024 2.09596 A3 2.09170 -0.00006 0.00982 -0.00403 0.00557 2.09727 A4 2.08295 -0.00361 -0.02219 -0.00788 -0.02911 2.05384 A5 2.10717 -0.00028 0.00125 -0.00416 -0.00343 2.10374 A6 2.09277 0.00388 0.02076 0.01209 0.03229 2.12506 A7 2.13708 0.00183 0.03518 -0.00027 0.03296 2.17004 A8 1.99088 -0.00609 -0.07246 -0.00108 -0.07455 1.91632 A9 2.07415 0.00660 0.06593 0.02255 0.08264 2.15679 A10 2.07243 -0.00338 0.00111 -0.01914 -0.01662 2.05581 A11 2.13261 0.00638 0.02898 0.00517 0.02840 2.16100 A12 2.07749 -0.00308 -0.03063 0.01344 -0.01426 2.06323 A13 2.09527 0.00043 -0.00515 0.00154 -0.00413 2.09113 A14 2.07435 0.00166 0.00166 0.01410 0.01602 2.09037 A15 2.11346 -0.00209 0.00344 -0.01554 -0.01185 2.10161 A16 2.09325 0.00291 0.00092 0.01155 0.01207 2.10532 A17 2.08512 -0.00061 0.00284 -0.00190 0.00113 2.08625 A18 2.10481 -0.00230 -0.00375 -0.00964 -0.01320 2.09161 A19 1.15936 0.01553 0.12150 0.07643 0.19880 1.35817 A20 1.55003 0.00811 0.04702 0.06780 0.10335 1.65337 A21 3.00463 0.00260 0.10162 -0.04088 0.05871 3.06334 A22 1.97796 -0.00272 0.02855 -0.06594 -0.07439 1.90356 A23 1.85946 -0.01207 -0.01141 -0.10188 -0.12626 1.73320 A24 1.70100 -0.00952 -0.09060 -0.02972 -0.13975 1.56126 A25 2.07165 -0.00960 -0.10815 -0.01596 -0.11943 1.95222 A26 2.02756 0.00466 -0.01831 -0.00003 -0.03447 1.99309 A27 1.65761 0.00944 0.18422 0.04154 0.22640 1.88401 A28 2.02750 0.00002 0.04977 -0.00852 0.01500 2.04250 A29 1.72764 0.00221 -0.03394 0.02458 0.00593 1.73357 A30 1.85534 -0.00377 -0.00630 -0.02440 -0.02857 1.82677 A31 2.15657 -0.00640 0.01806 -0.02449 -0.01881 2.13776 A32 1.87745 -0.01752 -0.09289 -0.06415 -0.16326 1.71419 A33 1.96907 -0.01469 0.14858 -0.04905 0.11321 2.08228 A34 1.74263 0.01941 0.04311 0.06942 0.11716 1.85980 D1 -0.00170 -0.00037 -0.00398 -0.00925 -0.01414 -0.01585 D2 -3.11718 0.00026 0.00663 -0.01132 -0.00550 -3.12268 D3 3.14128 0.00009 0.00063 0.00243 0.00247 -3.13944 D4 0.02580 0.00072 0.01125 0.00036 0.01111 0.03691 D5 0.01171 0.00061 0.00848 0.01115 0.01925 0.03096 D6 -3.12984 0.00057 0.00790 0.00987 0.01804 -3.11179 D7 -3.13126 0.00016 0.00393 -0.00045 0.00261 -3.12865 D8 0.01038 0.00011 0.00335 -0.00172 0.00141 0.01178 D9 -0.00429 0.00007 -0.00149 -0.00304 -0.00227 -0.00656 D10 2.70975 0.00736 0.08042 0.05540 0.13322 2.84297 D11 3.11141 -0.00062 -0.01216 -0.00122 -0.01159 3.09982 D12 -0.45773 0.00667 0.06975 0.05721 0.12390 -0.33383 D13 0.00019 0.00002 0.00224 0.01337 0.01336 0.01356 D14 -3.10204 0.00247 0.03157 0.02888 0.06074 -3.04131 D15 -2.69447 -0.00461 -0.04397 -0.04191 -0.10239 -2.79686 D16 0.48648 -0.00216 -0.01464 -0.02640 -0.05502 0.43147 D17 0.65214 0.00766 0.05867 0.10125 0.14244 0.79459 D18 2.67990 -0.00310 0.02355 -0.02420 0.00854 2.68843 D19 0.18104 -0.01079 -0.17704 -0.08818 -0.26635 -0.08531 D20 -2.90038 0.01356 0.13045 0.15165 0.26398 -2.63640 D21 -0.87263 0.00280 0.09533 0.02619 0.13008 -0.74255 D22 2.91169 -0.00490 -0.10526 -0.03778 -0.14480 2.76689 D23 0.00995 0.00020 0.00240 -0.01136 -0.00806 0.00189 D24 3.13590 0.00013 -0.00147 -0.00380 -0.00461 3.13130 D25 3.11345 -0.00196 -0.02583 -0.02653 -0.05173 3.06172 D26 -0.04379 -0.00203 -0.02970 -0.01897 -0.04827 -0.09206 D27 -2.80399 0.00293 0.04602 0.04757 0.06969 -2.73430 D28 -0.25554 -0.00530 -0.10864 0.00314 -0.10855 -0.36409 D29 1.68003 -0.00305 -0.02150 -0.00168 -0.02074 1.65929 D30 0.37707 0.00540 0.07534 0.06384 0.11730 0.49437 D31 2.92552 -0.00284 -0.07932 0.01940 -0.06095 2.86458 D32 -1.42210 -0.00058 0.00783 0.01459 0.02687 -1.39523 D33 -0.01588 -0.00054 -0.00774 -0.00078 -0.00796 -0.02384 D34 3.12567 -0.00049 -0.00714 0.00051 -0.00675 3.11892 D35 -3.14148 -0.00051 -0.00377 -0.00879 -0.01169 3.13001 D36 0.00007 -0.00046 -0.00317 -0.00750 -0.01048 -0.01041 D37 1.26775 -0.00442 -0.02860 0.00989 -0.00998 1.25777 D38 2.37784 0.01753 0.12353 0.14406 0.25402 2.63186 D39 -1.95647 -0.00190 0.07336 -0.00728 0.04453 -1.91194 D40 0.39839 0.00876 0.15801 0.04023 0.18298 0.58137 D41 -1.50640 0.00252 0.07632 0.01707 0.09314 -1.41325 D42 2.96204 -0.00264 -0.02830 -0.00572 -0.05208 2.90996 D43 1.05725 -0.00889 -0.10999 -0.02889 -0.14191 0.91534 D44 -1.41929 -0.00229 -0.04891 0.00486 -0.05576 -1.47505 D45 2.95911 -0.00853 -0.13060 -0.01830 -0.14560 2.81351 D46 -1.22040 0.00496 -0.05859 0.02269 -0.04413 -1.26453 D47 0.83723 -0.00898 0.09827 -0.02388 0.06205 0.89928 Item Value Threshold Converged? Maximum Force 0.049760 0.000450 NO RMS Force 0.011865 0.000300 NO Maximum Displacement 0.430001 0.001800 NO RMS Displacement 0.117562 0.001200 NO Predicted change in Energy=-6.603456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.754221 -1.875626 0.091789 2 6 0 -3.356609 -1.785952 0.217057 3 6 0 -2.785982 -0.524829 0.168888 4 6 0 -3.495758 0.642735 -0.000637 5 6 0 -4.893352 0.549014 -0.116801 6 6 0 -5.515863 -0.707236 -0.055755 7 1 0 -1.169866 -1.475169 0.154888 8 1 0 -5.242324 -2.843787 0.126059 9 1 0 -2.750591 -2.686315 0.314683 10 6 0 -1.149633 -0.584787 0.820567 11 6 0 -2.853052 2.000556 -0.176531 12 1 0 -5.485538 1.450372 -0.241838 13 1 0 -6.597384 -0.778306 -0.124247 14 1 0 -3.538268 2.821782 0.112709 15 8 0 -0.684250 0.545820 0.075414 16 16 0 -1.151160 2.098981 0.427656 17 8 0 -0.916724 2.286842 1.811361 18 1 0 -2.771635 2.219291 -1.343442 19 1 0 -0.159740 -0.702613 1.240202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406078 0.000000 3 C 2.388423 1.385051 0.000000 4 C 2.816809 2.442391 1.376853 0.000000 5 C 2.437570 2.815156 2.382386 1.405541 0.000000 6 C 1.402499 2.429081 2.745175 2.430284 1.403357 7 H 3.607208 2.209592 1.874880 3.149521 4.246820 8 H 1.084782 2.164074 3.378315 3.901586 3.419336 9 H 2.172885 1.089698 2.166687 3.425970 3.904479 10 C 3.897491 2.584137 1.762362 2.772271 4.022386 11 C 4.325648 3.840069 2.549781 1.512511 2.504669 12 H 3.421753 3.900861 3.370121 2.160944 1.085710 13 H 2.155930 3.410933 3.831053 3.413901 2.159991 14 H 4.852280 4.612494 3.430582 2.182407 2.656012 15 O 4.735856 3.549468 2.360573 2.814205 4.213489 16 S 5.375162 4.472255 3.102255 2.793068 4.086910 17 O 5.916879 5.008243 3.754642 3.554974 4.748834 18 H 4.770627 4.338125 3.133296 2.193858 2.965832 19 H 4.878942 3.527098 2.841913 3.805084 5.080857 6 7 8 9 10 6 C 0.000000 7 H 4.418346 0.000000 8 H 2.161649 4.296378 0.000000 9 H 3.420629 1.997774 2.503818 0.000000 10 C 4.454985 1.111899 4.726049 2.689871 0.000000 11 C 3.799643 3.876032 5.409976 4.713656 3.252666 12 H 2.165830 5.228882 4.316746 4.990173 4.906184 13 H 1.086016 5.479187 2.482952 4.316361 5.532460 14 H 4.048855 4.906618 5.916304 5.567797 4.220349 15 O 4.993179 2.080033 5.680496 3.843659 1.431819 16 S 5.211447 3.584593 6.423359 5.046782 2.712378 17 O 5.796784 4.118339 6.919134 5.507759 3.046666 18 H 4.213489 4.296475 5.822242 5.178301 3.895725 19 H 5.510679 1.671856 5.626598 3.391780 1.081604 11 12 13 14 15 11 C 0.000000 12 H 2.690159 0.000000 13 H 4.663136 2.493398 0.000000 14 H 1.107968 2.407972 4.730219 0.000000 15 O 2.623630 4.896042 6.062865 3.650591 0.000000 16 S 1.808637 4.433481 6.184234 2.513945 1.659635 17 O 2.789810 5.078324 6.738814 3.169238 2.469558 18 H 1.190023 3.028208 5.010827 1.752455 3.028338 19 H 4.070404 5.932615 6.581088 5.010694 1.786177 16 17 18 19 16 S 0.000000 17 O 1.415942 0.000000 18 H 2.403581 3.660333 0.000000 19 H 3.080921 3.136254 4.694117 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 3.107736 0.562856 0.173790 2 6 0 1.946437 1.338213 0.008678 3 6 0 0.741413 0.670039 -0.132136 4 6 0 0.608252 -0.700354 -0.128356 5 6 0 1.770612 -1.471205 0.045578 6 6 0 3.011075 -0.835843 0.209825 7 1 0 0.064980 2.379751 -0.498876 8 1 0 4.072176 1.045759 0.289603 9 1 0 2.008518 2.425106 -0.038763 10 6 0 -0.594845 1.779927 0.165323 11 6 0 -0.692278 -1.420482 -0.407153 12 1 0 1.701347 -2.554557 0.063364 13 1 0 3.906409 -1.430494 0.365385 14 1 0 -0.703568 -2.436964 0.033561 15 8 0 -1.532068 1.054373 -0.637978 16 16 0 -2.168785 -0.403992 -0.166648 17 8 0 -2.676875 -0.218474 1.141907 18 1 0 -0.710779 -1.710411 -1.561170 19 1 0 -1.357392 2.519583 0.368539 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2110916 0.7140376 0.5832454 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 340.9088848840 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.000300 0.000529 0.016546 Ang= -1.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.670744851229E-01 A.U. after 18 cycles NFock= 17 Conv=0.93D-08 -V/T= 1.0020 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 0.004832622 0.003095688 -0.002516826 2 6 -0.022296683 -0.007874533 -0.006511199 3 6 0.051765551 -0.010337867 0.087794455 4 6 0.005333363 0.034602396 -0.008406866 5 6 -0.003027160 -0.009071624 -0.002944599 6 6 0.003929444 0.002127824 -0.000106793 7 1 0.033278153 -0.009629512 -0.011515151 8 1 -0.000539850 -0.001241780 -0.000039001 9 1 -0.001593577 0.000590213 0.002661418 10 6 -0.055136435 0.016128585 -0.100691323 11 6 -0.014029072 -0.008551092 -0.026573119 12 1 -0.001348839 0.000006225 -0.000010856 13 1 -0.001353367 0.000405895 0.000262398 14 1 0.006719325 -0.003326795 0.006910866 15 8 0.014064793 0.003389136 -0.025848510 16 16 0.003936007 0.001958317 -0.041165073 17 8 -0.005949438 0.009309522 0.042276160 18 1 0.000336441 -0.009302312 0.031522752 19 1 -0.018921278 -0.012278287 0.054901269 ------------------------------------------------------------------- Cartesian Forces: Max 0.100691323 RMS 0.025657360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051938767 RMS 0.010879028 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 4 5 DE= -7.51D-02 DEPred=-6.60D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 1.4270D+00 3.2627D+00 Trust test= 1.14D+00 RLast= 1.09D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.01294 0.01474 0.01803 0.01993 Eigenvalues --- 0.02018 0.02123 0.02155 0.02197 0.02284 Eigenvalues --- 0.02518 0.03010 0.05240 0.06201 0.07181 Eigenvalues --- 0.08399 0.09598 0.11472 0.11801 0.12997 Eigenvalues --- 0.15587 0.15996 0.15999 0.16008 0.16015 Eigenvalues --- 0.17259 0.19118 0.21999 0.22450 0.23445 Eigenvalues --- 0.23628 0.25115 0.33633 0.33664 0.33683 Eigenvalues --- 0.33689 0.36407 0.37236 0.37237 0.38275 Eigenvalues --- 0.38715 0.40377 0.41110 0.41959 0.43622 Eigenvalues --- 0.45559 0.48465 0.49714 0.62155 0.64932 Eigenvalues --- 1.13237 RFO step: Lambda=-4.86130173D-02 EMin= 2.63149820D-03 Quartic linear search produced a step of 0.42347. Iteration 1 RMS(Cart)= 0.06643808 RMS(Int)= 0.03961659 Iteration 2 RMS(Cart)= 0.03416794 RMS(Int)= 0.01719408 Iteration 3 RMS(Cart)= 0.02644043 RMS(Int)= 0.00545047 Iteration 4 RMS(Cart)= 0.00020082 RMS(Int)= 0.00544845 Iteration 5 RMS(Cart)= 0.00000150 RMS(Int)= 0.00544845 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00544845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65710 -0.00577 0.00882 -0.00937 -0.00040 2.65671 R2 2.65034 -0.00400 -0.00197 -0.01363 -0.01588 2.63446 R3 2.04994 0.00135 -0.00263 0.00234 -0.00029 2.04965 R4 2.61737 0.01533 0.00753 0.02787 0.03581 2.65318 R5 2.05923 -0.00114 -0.00169 -0.00375 -0.00544 2.05379 R6 2.60188 0.01718 0.00376 0.02709 0.03097 2.63285 R7 3.33038 -0.05194 -0.25776 -0.32723 -0.58617 2.74421 R8 2.65609 0.00404 0.00138 -0.00220 -0.00097 2.65512 R9 2.85823 -0.01865 -0.03899 -0.03937 -0.07975 2.77848 R10 2.65196 -0.00585 0.00913 -0.01091 -0.00217 2.64979 R11 2.05169 0.00074 -0.00142 -0.00031 -0.00173 2.04996 R12 2.05227 0.00130 -0.00221 0.00203 -0.00018 2.05209 R13 2.10118 0.01400 0.00690 0.03769 0.04459 2.14577 R14 2.70575 0.01941 0.00729 0.04112 0.05243 2.75818 R15 2.04393 0.00532 0.00641 0.01243 0.01884 2.06277 R16 2.09376 -0.00482 -0.01427 -0.00852 -0.02279 2.07097 R17 3.41783 -0.00460 0.07604 0.01669 0.09443 3.51225 R18 2.24882 -0.03260 -0.02906 -0.06599 -0.09505 2.15376 R19 3.13626 0.00945 0.05636 0.02175 0.07513 3.21138 R20 2.67574 0.04156 -0.10312 0.07567 -0.02745 2.64829 A1 2.08982 0.00203 0.00192 -0.00072 0.00129 2.09112 A2 2.09596 -0.00109 -0.00433 0.00020 -0.00421 2.09174 A3 2.09727 -0.00095 0.00236 0.00050 0.00277 2.10004 A4 2.05384 0.00481 -0.01233 0.02294 0.01138 2.06522 A5 2.10374 -0.00333 -0.00145 -0.01538 -0.01725 2.08649 A6 2.12506 -0.00145 0.01367 -0.00743 0.00586 2.13092 A7 2.17004 -0.01103 0.01396 -0.03700 -0.02478 2.14527 A8 1.91632 0.01743 -0.03157 0.04526 0.01375 1.93007 A9 2.15679 -0.00552 0.03499 0.00040 0.03100 2.18778 A10 2.05581 -0.00202 -0.00704 0.00257 -0.00294 2.05287 A11 2.16100 0.00442 0.01203 0.01737 0.02446 2.18547 A12 2.06323 -0.00243 -0.00604 -0.01983 -0.02300 2.04023 A13 2.09113 0.00467 -0.00175 0.01628 0.01420 2.10533 A14 2.09037 -0.00119 0.00679 -0.00569 0.00126 2.09164 A15 2.10161 -0.00347 -0.00502 -0.01057 -0.01543 2.08618 A16 2.10532 0.00152 0.00511 -0.00417 0.00054 2.10586 A17 2.08625 -0.00029 0.00048 0.00399 0.00467 2.09092 A18 2.09161 -0.00124 -0.00559 0.00018 -0.00521 2.08640 A19 1.35817 0.01499 0.08419 0.09079 0.19027 1.54843 A20 1.65337 0.01434 0.04376 0.08183 0.12574 1.77912 A21 3.06334 -0.02476 0.02486 -0.11450 -0.09214 2.97120 A22 1.90356 -0.00868 -0.03150 -0.05568 -0.11618 1.78739 A23 1.73320 -0.02996 -0.05347 -0.15552 -0.20382 1.52938 A24 1.56126 0.00892 -0.05918 0.02733 -0.03069 1.53056 A25 1.95222 -0.00105 -0.05058 -0.00044 -0.04985 1.90237 A26 1.99309 0.00535 -0.01460 -0.00042 -0.02217 1.97091 A27 1.88401 -0.00039 0.09587 0.01407 0.10896 1.99297 A28 2.04250 -0.00528 0.00635 -0.02013 -0.02580 2.01670 A29 1.73357 0.00481 0.00251 0.02099 0.02676 1.76033 A30 1.82677 -0.00344 -0.01210 -0.00781 -0.01575 1.81102 A31 2.13776 -0.01104 -0.00796 -0.03244 -0.04170 2.09606 A32 1.71419 -0.00607 -0.06914 -0.04213 -0.11043 1.60376 A33 2.08228 -0.02145 0.04794 -0.06030 -0.00732 2.07496 A34 1.85980 0.01350 0.04961 0.04555 0.09180 1.95160 D1 -0.01585 -0.00060 -0.00599 -0.00035 -0.00666 -0.02251 D2 -3.12268 -0.00139 -0.00233 -0.00450 -0.00620 -3.12888 D3 -3.13944 0.00024 0.00104 0.00054 0.00091 -3.13853 D4 0.03691 -0.00055 0.00471 -0.00361 0.00137 0.03828 D5 0.03096 0.00086 0.00815 0.00212 0.00948 0.04044 D6 -3.11179 0.00069 0.00764 0.00169 0.00921 -3.10259 D7 -3.12865 0.00001 0.00111 0.00123 0.00180 -3.12684 D8 0.01178 -0.00015 0.00060 0.00080 0.00153 0.01331 D9 -0.00656 -0.00064 -0.00096 -0.00414 -0.00272 -0.00928 D10 2.84297 0.00217 0.05641 0.02860 0.08565 2.92862 D11 3.09982 0.00013 -0.00491 -0.00009 -0.00367 3.09615 D12 -0.33383 0.00294 0.05247 0.03265 0.08470 -0.24914 D13 0.01356 0.00163 0.00566 0.00654 0.00902 0.02258 D14 -3.04131 0.00214 0.02572 0.00604 0.02899 -3.01232 D15 -2.79686 -0.00500 -0.04336 -0.03642 -0.08784 -2.88469 D16 0.43147 -0.00449 -0.02330 -0.03692 -0.06787 0.36359 D17 0.79459 0.01049 0.06032 0.07582 0.11817 0.91276 D18 2.68843 -0.00103 0.00362 0.00385 0.01179 2.70022 D19 -0.08531 -0.00616 -0.11279 -0.07601 -0.18917 -0.27448 D20 -2.63640 0.01212 0.11179 0.10065 0.19782 -2.43857 D21 -0.74255 0.00060 0.05508 0.02867 0.09144 -0.65111 D22 2.76689 -0.00453 -0.06132 -0.05118 -0.10951 2.65738 D23 0.00189 -0.00145 -0.00341 -0.00460 -0.00632 -0.00443 D24 3.13130 -0.00061 -0.00195 -0.00285 -0.00408 3.12722 D25 3.06172 -0.00158 -0.02190 -0.00231 -0.02227 3.03945 D26 -0.09206 -0.00074 -0.02044 -0.00056 -0.02002 -0.11208 D27 -2.73430 0.00521 0.02951 0.03972 0.06067 -2.67362 D28 -0.36409 0.00168 -0.04597 0.00845 -0.04314 -0.40723 D29 1.65929 0.00025 -0.00878 0.00777 -0.00285 1.65644 D30 0.49437 0.00570 0.04967 0.03817 0.07960 0.57397 D31 2.86458 0.00217 -0.02581 0.00690 -0.02421 2.84037 D32 -1.39523 0.00074 0.01138 0.00622 0.01608 -1.37915 D33 -0.02384 0.00019 -0.00337 0.00019 -0.00301 -0.02685 D34 3.11892 0.00036 -0.00286 0.00062 -0.00274 3.11618 D35 3.13001 -0.00067 -0.00495 -0.00160 -0.00536 3.12465 D36 -0.01041 -0.00051 -0.00444 -0.00117 -0.00510 -0.01551 D37 1.25777 -0.00231 -0.00423 -0.01511 -0.02081 1.23696 D38 2.63186 0.01824 0.10757 0.10758 0.19900 2.83086 D39 -1.91194 -0.01081 0.01886 -0.05035 -0.02089 -1.93283 D40 0.58137 0.00394 0.07748 0.01991 0.08987 0.67124 D41 -1.41325 0.00045 0.03944 0.01792 0.05487 -1.35839 D42 2.90996 0.00251 -0.02205 -0.00341 -0.03200 2.87797 D43 0.91534 -0.00098 -0.06009 -0.00540 -0.06700 0.84834 D44 -1.47505 0.00379 -0.02361 0.00802 -0.02086 -1.49591 D45 2.81351 0.00031 -0.06165 0.00604 -0.05586 2.75765 D46 -1.26453 0.01262 -0.01869 0.05507 0.03655 -1.22798 D47 0.89928 -0.00887 0.02628 -0.01392 0.00666 0.90594 Item Value Threshold Converged? Maximum Force 0.051939 0.000450 NO RMS Force 0.010879 0.000300 NO Maximum Displacement 0.389026 0.001800 NO RMS Displacement 0.091569 0.001200 NO Predicted change in Energy=-5.057970D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.716352 -1.867742 0.130834 2 6 0 -3.322972 -1.784660 0.298335 3 6 0 -2.719463 -0.518254 0.241649 4 6 0 -3.438534 0.653676 0.016616 5 6 0 -4.831537 0.544991 -0.131161 6 6 0 -5.462261 -0.705222 -0.058021 7 1 0 -1.164770 -1.435096 -0.016693 8 1 0 -5.208496 -2.833373 0.172933 9 1 0 -2.744197 -2.694583 0.433369 10 6 0 -1.347642 -0.584827 0.713338 11 6 0 -2.847675 1.981566 -0.205660 12 1 0 -5.428218 1.436125 -0.294328 13 1 0 -6.542472 -0.766224 -0.151002 14 1 0 -3.561595 2.748152 0.116338 15 8 0 -0.738018 0.551784 0.030107 16 16 0 -1.133400 2.137735 0.495255 17 8 0 -0.981048 2.329111 1.875154 18 1 0 -2.717698 2.256967 -1.303945 19 1 0 -0.365603 -0.799353 1.138904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405869 0.000000 3 C 2.412666 1.404001 0.000000 4 C 2.829030 2.457276 1.393242 0.000000 5 C 2.429647 2.808471 2.393811 1.405029 0.000000 6 C 1.394094 2.422547 2.765447 2.438779 1.402210 7 H 3.580877 2.208908 1.823297 3.087731 4.168816 8 H 1.084630 2.161187 3.399968 3.913658 3.412904 9 H 2.159765 1.086818 2.184897 3.444797 3.894935 10 C 3.651491 2.348139 1.452176 2.528070 3.758615 11 C 4.292127 3.829410 2.542760 1.470310 2.450511 12 H 3.406326 3.893170 3.382931 2.160499 1.084792 13 H 2.151160 3.406508 3.851112 3.417403 2.155685 14 H 4.758166 4.542736 3.375544 2.100457 2.554981 15 O 4.657402 3.494697 2.261827 2.702471 4.096700 16 S 5.386482 4.496464 3.103899 2.783014 4.074978 17 O 5.882917 4.989397 3.714555 3.507204 4.694108 18 H 4.802752 4.389579 3.176589 2.198642 2.962195 19 H 4.592022 3.228531 2.534707 3.579626 4.833724 6 7 8 9 10 6 C 0.000000 7 H 4.359226 0.000000 8 H 2.155636 4.282857 0.000000 9 H 3.403952 2.069651 2.481906 0.000000 10 C 4.188027 1.135494 4.500466 2.545549 0.000000 11 C 3.751891 3.813327 5.375914 4.720746 3.111435 12 H 2.154615 5.147619 4.300608 4.979585 4.663768 13 H 1.085921 5.420804 2.481437 4.299645 5.269369 14 H 3.945722 4.823074 5.819700 5.512895 4.045583 15 O 4.889407 2.032733 5.609356 3.837484 1.459566 16 S 5.208411 3.609459 6.436009 5.094094 2.739672 17 O 5.746791 4.216883 6.886227 5.515881 3.158360 18 H 4.226051 4.207129 5.856347 5.247553 3.744632 19 H 5.236163 1.542155 5.340782 3.122080 1.091572 11 12 13 14 15 11 C 0.000000 12 H 2.639047 0.000000 13 H 4.604874 2.472337 0.000000 14 H 1.095910 2.318262 4.616052 0.000000 15 O 2.559398 4.783858 5.954968 3.578276 0.000000 16 S 1.858604 4.422800 6.173223 2.532256 1.699391 17 O 2.816891 5.028060 6.679509 3.150913 2.573355 18 H 1.139723 3.006664 5.009777 1.723551 2.933679 19 H 3.962581 5.716781 6.310203 4.883114 1.787091 16 17 18 19 16 S 0.000000 17 O 1.401413 0.000000 18 H 2.400278 3.623234 0.000000 19 H 3.103269 3.272327 4.565189 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 3.093472 0.489005 0.205703 2 6 0 1.959784 1.311096 0.081669 3 6 0 0.707370 0.698396 -0.083489 4 6 0 0.542380 -0.683877 -0.140259 5 6 0 1.689027 -1.483176 0.002679 6 6 0 2.949262 -0.897519 0.189771 7 1 0 0.151282 2.332879 -0.669700 8 1 0 4.072822 0.936235 0.337164 9 1 0 2.078443 2.391417 0.082681 10 6 0 -0.361415 1.665597 0.092681 11 6 0 -0.714209 -1.375232 -0.464025 12 1 0 1.600151 -2.564031 -0.022369 13 1 0 3.820358 -1.532279 0.322039 14 1 0 -0.709272 -2.364120 0.008304 15 8 0 -1.440429 1.068712 -0.688209 16 16 0 -2.218768 -0.335801 -0.131918 17 8 0 -2.666279 -0.194974 1.188635 18 1 0 -0.819850 -1.662207 -1.561957 19 1 0 -1.034003 2.499279 0.302746 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2633373 0.7228271 0.5969605 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 343.3958929472 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.004142 -0.000391 0.014279 Ang= -1.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.254089584050E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 1.0007 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 0.010331156 -0.002461769 0.001473643 2 6 -0.036546117 -0.004125737 -0.008714435 3 6 -0.033678344 -0.013987830 0.061314139 4 6 -0.011860957 0.001978692 -0.013851528 5 6 -0.005841371 -0.009981284 -0.001559812 6 6 0.000002118 0.006878617 -0.000736072 7 1 0.032535510 -0.013172161 -0.014937585 8 1 -0.000855515 -0.001599948 -0.000333541 9 1 -0.000374148 0.000530685 0.002201644 10 6 0.048225140 0.021236681 -0.073062505 11 6 0.011540729 0.016621308 0.000038852 12 1 -0.001578795 0.001090504 -0.000373442 13 1 -0.001626731 0.000139367 -0.000226001 14 1 0.003263931 0.007460315 0.007040665 15 8 0.018521684 0.022601613 -0.009989318 16 16 -0.007829654 -0.014924801 -0.064941620 17 8 -0.004758832 0.005603404 0.051312744 18 1 -0.000515043 -0.010475291 0.012367889 19 1 -0.018954760 -0.013412364 0.052976285 ------------------------------------------------------------------- Cartesian Forces: Max 0.073062505 RMS 0.022561689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053130637 RMS 0.012408173 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.17D-02 DEPred=-5.06D-02 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 8.69D-01 DXNew= 2.4000D+00 2.6065D+00 Trust test= 8.24D-01 RLast= 8.69D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.01225 0.01394 0.01821 0.01997 Eigenvalues --- 0.02018 0.02119 0.02153 0.02198 0.02284 Eigenvalues --- 0.02740 0.05113 0.05299 0.06940 0.07470 Eigenvalues --- 0.08265 0.10809 0.11828 0.12817 0.14639 Eigenvalues --- 0.15812 0.15994 0.15998 0.16009 0.16012 Eigenvalues --- 0.17854 0.19765 0.21328 0.21998 0.22904 Eigenvalues --- 0.23753 0.25065 0.33594 0.33642 0.33668 Eigenvalues --- 0.33686 0.33900 0.37176 0.37239 0.37436 Eigenvalues --- 0.38791 0.39525 0.40747 0.41816 0.43605 Eigenvalues --- 0.45274 0.48475 0.49720 0.57550 0.65046 Eigenvalues --- 1.12240 RFO step: Lambda=-5.83982465D-02 EMin= 3.64201431D-03 Quartic linear search produced a step of -0.03896. Iteration 1 RMS(Cart)= 0.09302158 RMS(Int)= 0.01599202 Iteration 2 RMS(Cart)= 0.00828908 RMS(Int)= 0.00541261 Iteration 3 RMS(Cart)= 0.00069714 RMS(Int)= 0.00538034 Iteration 4 RMS(Cart)= 0.00001519 RMS(Int)= 0.00538031 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.00538031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65671 -0.00735 0.00002 -0.01492 -0.01496 2.64175 R2 2.63446 0.00163 0.00062 -0.00625 -0.00617 2.62829 R3 2.04965 0.00180 0.00001 0.00533 0.00534 2.05499 R4 2.65318 0.01874 -0.00140 0.05870 0.05778 2.71096 R5 2.05379 -0.00037 0.00021 -0.00241 -0.00220 2.05159 R6 2.63285 0.01814 -0.00121 0.05367 0.05275 2.68559 R7 2.74421 0.05313 0.02284 0.07980 0.10430 2.84851 R8 2.65512 0.00749 0.00004 0.01626 0.01633 2.67145 R9 2.77848 0.01634 0.00311 -0.04340 -0.04155 2.73693 R10 2.64979 -0.00588 0.00008 -0.01354 -0.01393 2.63586 R11 2.04996 0.00182 0.00007 0.00477 0.00483 2.05479 R12 2.05209 0.00163 0.00001 0.00495 0.00496 2.05705 R13 2.14577 0.02471 -0.00174 0.06300 0.06127 2.20704 R14 2.75818 0.01842 -0.00204 0.04781 0.04612 2.80430 R15 2.06277 0.00624 -0.00073 0.02115 0.02042 2.08319 R16 2.07097 0.00516 0.00089 -0.01319 -0.01230 2.05867 R17 3.51225 -0.00906 -0.00368 -0.00934 -0.01510 3.49716 R18 2.15376 -0.01451 0.00370 -0.10665 -0.10294 2.05082 R19 3.21138 -0.00758 -0.00293 0.00834 0.00717 3.21855 R20 2.64829 0.05077 0.00107 0.09329 0.09436 2.74265 A1 2.09112 0.00187 -0.00005 0.00372 0.00350 2.09462 A2 2.09174 -0.00083 0.00016 -0.00294 -0.00270 2.08904 A3 2.10004 -0.00104 -0.00011 -0.00084 -0.00086 2.09919 A4 2.06522 0.00865 -0.00044 0.02972 0.03010 2.09532 A5 2.08649 -0.00422 0.00067 -0.01985 -0.01962 2.06686 A6 2.13092 -0.00439 -0.00023 -0.00983 -0.01045 2.12046 A7 2.14527 -0.01636 0.00097 -0.05385 -0.05383 2.09144 A8 1.93007 0.03551 -0.00054 0.11755 0.11388 2.04396 A9 2.18778 -0.01888 -0.00121 -0.05284 -0.05089 2.13689 A10 2.05287 0.00186 0.00011 0.00483 0.00590 2.05877 A11 2.18547 -0.00225 -0.00095 0.00457 0.00310 2.18856 A12 2.04023 0.00056 0.00090 -0.00874 -0.00833 2.03190 A13 2.10533 0.00412 -0.00055 0.01830 0.01770 2.12303 A14 2.09164 -0.00133 -0.00005 -0.00219 -0.00222 2.08942 A15 2.08618 -0.00278 0.00060 -0.01612 -0.01550 2.07067 A16 2.10586 -0.00015 -0.00002 -0.00274 -0.00340 2.10246 A17 2.09092 0.00032 -0.00018 0.00450 0.00464 2.09556 A18 2.08640 -0.00017 0.00020 -0.00176 -0.00124 2.08516 A19 1.54843 0.01731 -0.00741 0.16940 0.18546 1.73390 A20 1.77912 0.01423 -0.00490 0.08902 0.08432 1.86343 A21 2.97120 -0.03891 0.00359 -0.17978 -0.17738 2.79382 A22 1.78739 -0.01075 0.00453 -0.10698 -0.11068 1.67671 A23 1.52938 -0.02842 0.00794 -0.18514 -0.14634 1.38304 A24 1.53056 0.02453 0.00120 0.09506 0.09476 1.62533 A25 1.90237 0.00135 0.00194 -0.00890 -0.00626 1.89611 A26 1.97091 0.00915 0.00086 0.03707 0.03615 2.00707 A27 1.99297 -0.00509 -0.00424 0.00355 -0.00013 1.99283 A28 2.01670 -0.00901 0.00100 -0.06290 -0.06138 1.95532 A29 1.76033 0.00460 -0.00104 0.03913 0.03770 1.79803 A30 1.81102 -0.00234 0.00061 -0.00891 -0.00761 1.80341 A31 2.09606 -0.00894 0.00162 -0.04165 -0.03879 2.05728 A32 1.60376 0.01391 0.00430 0.01946 0.02868 1.63243 A33 2.07496 -0.02094 0.00029 -0.12554 -0.12892 1.94603 A34 1.95160 0.00205 -0.00358 0.05669 0.05340 2.00499 D1 -0.02251 -0.00039 0.00026 -0.00459 -0.00382 -0.02633 D2 -3.12888 -0.00133 0.00024 -0.00550 -0.00446 -3.13334 D3 -3.13853 -0.00002 -0.00004 -0.00141 -0.00138 -3.13991 D4 0.03828 -0.00096 -0.00005 -0.00232 -0.00201 0.03627 D5 0.04044 0.00014 -0.00037 0.00158 0.00107 0.04151 D6 -3.10259 0.00033 -0.00036 0.00502 0.00436 -3.09823 D7 -3.12684 -0.00023 -0.00007 -0.00164 -0.00142 -3.12827 D8 0.01331 -0.00004 -0.00006 0.00180 0.00187 0.01518 D9 -0.00928 0.00010 0.00011 0.00441 0.00395 -0.00533 D10 2.92862 -0.00021 -0.00334 0.05447 0.05342 2.98204 D11 3.09615 0.00107 0.00014 0.00516 0.00444 3.10059 D12 -0.24914 0.00077 -0.00330 0.05522 0.05391 -0.19522 D13 0.02258 0.00056 -0.00035 -0.00091 -0.00118 0.02140 D14 -3.01232 -0.00146 -0.00113 -0.00811 -0.00876 -3.02108 D15 -2.88469 -0.00547 0.00342 -0.07824 -0.07278 -2.95747 D16 0.36359 -0.00749 0.00264 -0.08544 -0.08035 0.28324 D17 0.91276 0.00936 -0.00460 0.10434 0.09003 1.00279 D18 2.70022 0.00236 -0.00046 0.03290 0.03555 2.73577 D19 -0.27448 -0.01084 0.00737 -0.20821 -0.19226 -0.46674 D20 -2.43857 0.00964 -0.00771 0.15649 0.14122 -2.29736 D21 -0.65111 0.00264 -0.00356 0.08505 0.08673 -0.56438 D22 2.65738 -0.01056 0.00427 -0.15607 -0.14107 2.51630 D23 -0.00443 -0.00103 0.00025 -0.00291 -0.00221 -0.00664 D24 3.12722 -0.00065 0.00016 -0.00427 -0.00393 3.12329 D25 3.03945 0.00063 0.00087 0.00443 0.00531 3.04476 D26 -0.11208 0.00101 0.00078 0.00307 0.00359 -0.10849 D27 -2.67362 0.00589 -0.00236 0.05316 0.05074 -2.62288 D28 -0.40723 0.00221 0.00168 -0.00948 -0.00878 -0.41600 D29 1.65644 0.00221 0.00011 0.00871 0.00833 1.66477 D30 0.57397 0.00382 -0.00310 0.04527 0.04249 0.61646 D31 2.84037 0.00013 0.00094 -0.01737 -0.01702 2.82334 D32 -1.37915 0.00014 -0.00063 0.00082 0.00008 -1.37907 D33 -0.02685 0.00058 0.00012 0.00208 0.00181 -0.02504 D34 3.11618 0.00040 0.00011 -0.00136 -0.00147 3.11471 D35 3.12465 0.00020 0.00021 0.00335 0.00344 3.12809 D36 -0.01551 0.00001 0.00020 -0.00008 0.00016 -0.01535 D37 1.23696 -0.00858 0.00081 -0.08108 -0.09249 1.14447 D38 2.83086 0.01041 -0.00775 0.09307 0.08839 2.91925 D39 -1.93283 -0.01272 0.00081 -0.07007 -0.04351 -1.97634 D40 0.67124 0.00411 -0.00350 0.05354 0.05053 0.72177 D41 -1.35839 -0.00063 -0.00214 0.01300 0.01177 -1.34662 D42 2.87797 0.00640 0.00125 0.01929 0.01999 2.89796 D43 0.84834 0.00166 0.00261 -0.02124 -0.01877 0.82957 D44 -1.49591 0.00663 0.00081 0.03358 0.03439 -1.46152 D45 2.75765 0.00189 0.00218 -0.00696 -0.00437 2.75327 D46 -1.22798 0.01008 -0.00142 0.05444 0.05865 -1.16933 D47 0.90594 -0.00580 -0.00026 -0.05950 -0.05625 0.84969 Item Value Threshold Converged? Maximum Force 0.053131 0.000450 NO RMS Force 0.012408 0.000300 NO Maximum Displacement 0.604305 0.001800 NO RMS Displacement 0.095379 0.001200 NO Predicted change in Energy=-3.878591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.784036 -1.859373 0.145762 2 6 0 -3.397184 -1.816590 0.316303 3 6 0 -2.703976 -0.562181 0.253585 4 6 0 -3.429886 0.635323 0.011263 5 6 0 -4.832905 0.541878 -0.134594 6 6 0 -5.497084 -0.682003 -0.053659 7 1 0 -0.844985 -1.353876 -0.100361 8 1 0 -5.303779 -2.813260 0.196009 9 1 0 -2.865421 -2.751755 0.462369 10 6 0 -1.250703 -0.559704 0.653768 11 6 0 -2.843860 1.940154 -0.215947 12 1 0 -5.418372 1.442404 -0.303746 13 1 0 -6.581329 -0.710070 -0.146151 14 1 0 -3.535905 2.700248 0.144781 15 8 0 -0.627306 0.614913 -0.004883 16 16 0 -1.142817 2.164913 0.477389 17 8 0 -1.177257 2.377787 1.912625 18 1 0 -2.722999 2.196898 -1.263439 19 1 0 -0.312148 -0.854935 1.150950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397953 0.000000 3 C 2.453769 1.434578 0.000000 4 C 2.841710 2.471031 1.421155 0.000000 5 C 2.418055 2.797673 2.429396 1.413672 0.000000 6 C 1.390829 2.415314 2.812510 2.452115 1.394837 7 H 3.978973 2.627058 2.051318 3.263600 4.415717 8 H 1.087455 2.154745 3.439426 3.929164 3.404111 9 H 2.139549 1.085652 2.205423 3.463295 3.882702 10 C 3.798901 2.510184 1.507367 2.567049 3.829774 11 C 4.281532 3.834395 2.549845 1.448322 2.432713 12 H 3.392074 3.884675 3.420076 2.169029 1.087350 13 H 2.153223 3.402503 3.900709 3.430227 2.150464 14 H 4.727364 4.522222 3.368589 2.071952 2.533539 15 O 4.839751 3.699675 2.401024 2.802701 4.208233 16 S 5.437217 4.578262 3.150293 2.790628 4.077440 17 O 5.838166 5.006907 3.704956 3.424280 4.574432 18 H 4.763093 4.365569 3.148688 2.136135 2.909482 19 H 4.692236 3.337493 2.571344 3.638687 4.903157 6 7 8 9 10 6 C 0.000000 7 H 4.700598 0.000000 8 H 2.154521 4.700902 0.000000 9 H 3.387596 2.520495 2.453633 0.000000 10 C 4.306642 1.167915 4.659987 2.729292 0.000000 11 C 3.733851 3.854801 5.368040 4.740737 3.089311 12 H 2.140524 5.364365 4.286440 4.969452 4.721730 13 H 1.088545 5.772540 2.484475 4.283310 5.392407 14 H 3.914744 4.872070 5.790231 5.502250 4.013541 15 O 5.039753 1.983086 5.801908 4.069637 1.483972 16 S 5.229396 3.578320 6.494227 5.209724 2.732451 17 O 5.647078 4.252979 6.849958 5.591542 3.196713 18 H 4.176983 4.181827 5.821692 5.242887 3.666360 19 H 5.325838 1.448667 5.446405 3.254424 1.102378 11 12 13 14 15 11 C 0.000000 12 H 2.623657 0.000000 13 H 4.582274 2.451622 0.000000 14 H 1.089401 2.308036 4.581432 0.000000 15 O 2.591124 4.871178 6.101306 3.582035 0.000000 16 S 1.850616 4.405969 6.183183 2.474689 1.703184 17 O 2.738596 4.875889 6.555716 2.965211 2.662144 18 H 1.085249 2.958937 4.958378 1.702135 2.911798 19 H 4.011296 5.785104 6.403599 4.903500 1.896241 16 17 18 19 16 S 0.000000 17 O 1.451346 0.000000 18 H 2.351272 3.536866 0.000000 19 H 3.203619 3.432063 4.577681 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 3.134774 0.455113 0.222347 2 6 0 2.028578 1.306165 0.142881 3 6 0 0.715935 0.761771 -0.053626 4 6 0 0.544268 -0.643857 -0.173712 5 6 0 1.691304 -1.463190 -0.066620 6 6 0 2.959925 -0.922362 0.142368 7 1 0 -0.145558 2.497891 -0.725653 8 1 0 4.126957 0.873972 0.372973 9 1 0 2.195538 2.377357 0.200434 10 6 0 -0.448179 1.709800 0.081415 11 6 0 -0.695212 -1.311615 -0.513454 12 1 0 1.590434 -2.543561 -0.137013 13 1 0 3.815487 -1.587558 0.244629 14 1 0 -0.702088 -2.293793 -0.042206 15 8 0 -1.571728 1.120474 -0.688329 16 16 0 -2.230572 -0.349826 -0.136081 17 8 0 -2.545052 -0.384145 1.280368 18 1 0 -0.799497 -1.545679 -1.568017 19 1 0 -1.046230 2.577016 0.406233 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1815382 0.7113335 0.5896615 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 340.9860855720 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999760 -0.020606 -0.005764 -0.004795 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.940408018101E-02 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9997 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 0.009878098 -0.004501910 0.002350178 2 6 0.004487610 0.022019012 -0.005574038 3 6 -0.008291357 -0.013433201 0.049311660 4 6 -0.007638065 -0.040432948 -0.003514926 5 6 0.000393128 -0.005240100 -0.000073438 6 6 -0.003135812 0.007472519 -0.001075122 7 1 -0.001715335 -0.000320673 -0.005046991 8 1 -0.000347672 -0.000808236 -0.000438117 9 1 0.002997190 0.002393508 0.002213227 10 6 0.023944850 0.009953567 -0.093067787 11 6 0.019165893 0.021975561 0.013482442 12 1 0.000054397 0.001320727 -0.000314872 13 1 -0.000717124 -0.000220783 -0.000325601 14 1 -0.002095644 0.012583158 0.007488083 15 8 -0.006663991 0.006032936 0.014490567 16 16 -0.001156046 -0.010236037 -0.014201507 17 8 -0.003377931 -0.003292186 0.004509500 18 1 0.000344004 -0.002442123 -0.014603350 19 1 -0.026126192 -0.002822789 0.044390092 ------------------------------------------------------------------- Cartesian Forces: Max 0.093067787 RMS 0.018400146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045516132 RMS 0.008530743 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.48D-02 DEPred=-3.88D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 5.97D-01 DXNew= 4.0363D+00 1.7903D+00 Trust test= 8.98D-01 RLast= 5.97D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00700 0.01319 0.01369 0.01826 0.02002 Eigenvalues --- 0.02018 0.02117 0.02151 0.02200 0.02284 Eigenvalues --- 0.02809 0.05189 0.05663 0.06407 0.07735 Eigenvalues --- 0.08183 0.09660 0.11988 0.12119 0.12989 Eigenvalues --- 0.15871 0.15996 0.15999 0.16010 0.16204 Eigenvalues --- 0.18662 0.20112 0.21951 0.22003 0.23228 Eigenvalues --- 0.23822 0.28497 0.33635 0.33655 0.33675 Eigenvalues --- 0.33686 0.36641 0.37166 0.37343 0.37460 Eigenvalues --- 0.39331 0.40550 0.41444 0.43071 0.43862 Eigenvalues --- 0.47640 0.48893 0.50302 0.59644 0.66666 Eigenvalues --- 1.12197 RFO step: Lambda=-4.25312761D-02 EMin= 6.99711280D-03 Quartic linear search produced a step of 0.28340. Iteration 1 RMS(Cart)= 0.07207628 RMS(Int)= 0.03276519 Iteration 2 RMS(Cart)= 0.02476555 RMS(Int)= 0.01604591 Iteration 3 RMS(Cart)= 0.00382351 RMS(Int)= 0.01550316 Iteration 4 RMS(Cart)= 0.00028491 RMS(Int)= 0.01550077 Iteration 5 RMS(Cart)= 0.00002203 RMS(Int)= 0.01550076 Iteration 6 RMS(Cart)= 0.00000199 RMS(Int)= 0.01550076 Iteration 7 RMS(Cart)= 0.00000016 RMS(Int)= 0.01550076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64175 -0.00527 -0.00424 -0.01567 -0.01969 2.62206 R2 2.62829 0.00569 -0.00175 0.01260 0.00993 2.63821 R3 2.05499 0.00085 0.00151 0.00427 0.00578 2.06078 R4 2.71096 -0.02643 0.01637 -0.04049 -0.02295 2.68801 R5 2.05159 -0.00030 -0.00062 -0.00086 -0.00148 2.05010 R6 2.68559 -0.01094 0.01495 -0.00525 0.00910 2.69470 R7 2.84851 -0.02193 0.02956 -0.11826 -0.08080 2.76771 R8 2.67145 -0.00074 0.00463 0.00515 0.00950 2.68095 R9 2.73693 0.03298 -0.01178 0.05604 0.03647 2.77340 R10 2.63586 -0.00310 -0.00395 -0.00882 -0.01395 2.62190 R11 2.05479 0.00111 0.00137 0.00515 0.00652 2.06131 R12 2.05705 0.00075 0.00141 0.00383 0.00524 2.06229 R13 2.20704 0.00288 0.01736 0.02519 0.04255 2.24959 R14 2.80430 -0.01196 0.01307 -0.01184 0.00627 2.81057 R15 2.08319 -0.00147 0.00579 0.00259 0.00838 2.09157 R16 2.05867 0.01259 -0.00349 0.02516 0.02167 2.08034 R17 3.49716 -0.00595 -0.00428 -0.01856 -0.03313 3.46402 R18 2.05082 0.01356 -0.02917 -0.00308 -0.03225 2.01857 R19 3.21855 -0.01320 0.00203 -0.01347 -0.00352 3.21504 R20 2.74265 0.00406 0.02674 0.03135 0.05809 2.80074 A1 2.09462 -0.00170 0.00099 -0.00352 -0.00226 2.09235 A2 2.08904 0.00086 -0.00077 0.00140 0.00048 2.08952 A3 2.09919 0.00086 -0.00024 0.00227 0.00190 2.10109 A4 2.09532 0.00359 0.00853 0.02037 0.03135 2.12667 A5 2.06686 0.00217 -0.00556 0.00897 0.00221 2.06908 A6 2.12046 -0.00576 -0.00296 -0.02929 -0.03346 2.08700 A7 2.09144 0.00448 -0.01525 -0.00834 -0.02824 2.06320 A8 2.04396 -0.00222 0.03227 0.01959 0.03955 2.08351 A9 2.13689 -0.00203 -0.01442 -0.00591 -0.00479 2.13210 A10 2.05877 0.00040 0.00167 0.00228 0.00747 2.06624 A11 2.18856 -0.00486 0.00088 -0.00730 -0.01091 2.17765 A12 2.03190 0.00467 -0.00236 0.00809 0.00575 2.03765 A13 2.12303 -0.00212 0.00502 0.00248 0.00703 2.13007 A14 2.08942 0.00029 -0.00063 -0.00340 -0.00383 2.08559 A15 2.07067 0.00183 -0.00439 0.00085 -0.00327 2.06741 A16 2.10246 -0.00462 -0.00096 -0.01287 -0.01509 2.08737 A17 2.09556 0.00213 0.00131 0.00636 0.00830 2.10387 A18 2.08516 0.00248 -0.00035 0.00650 0.00676 2.09193 A19 1.73390 -0.00073 0.05256 0.07329 0.16895 1.90285 A20 1.86343 0.01705 0.02390 0.10376 0.11310 1.97654 A21 2.79382 -0.04552 -0.05027 -0.28282 -0.31840 2.47542 A22 1.67671 -0.00063 -0.03137 -0.01586 -0.05726 1.61945 A23 1.38304 0.00370 -0.04147 0.03105 0.06575 1.44879 A24 1.62533 0.02806 0.02686 0.17152 0.15081 1.77613 A25 1.89611 0.00636 -0.00177 0.03190 0.03412 1.93024 A26 2.00707 -0.00493 0.01025 -0.00558 -0.00171 2.00536 A27 1.99283 -0.00243 -0.00004 -0.02271 -0.02379 1.96905 A28 1.95532 -0.00469 -0.01740 -0.05077 -0.06559 1.88973 A29 1.79803 0.00132 0.01069 0.02771 0.03805 1.83609 A30 1.80341 0.00458 -0.00216 0.01947 0.01910 1.82251 A31 2.05728 -0.00070 -0.01099 -0.01240 -0.02368 2.03360 A32 1.63243 0.00341 0.00813 0.01950 0.04248 1.67491 A33 1.94603 -0.00868 -0.03654 -0.09350 -0.13711 1.80893 A34 2.00499 -0.00054 0.01513 0.01096 0.02090 2.02589 D1 -0.02633 -0.00008 -0.00108 0.00039 0.00080 -0.02553 D2 -3.13334 -0.00001 -0.00126 -0.00072 -0.00200 -3.13534 D3 -3.13991 -0.00049 -0.00039 -0.00550 -0.00462 3.13866 D4 0.03627 -0.00042 -0.00057 -0.00662 -0.00742 0.02885 D5 0.04151 -0.00071 0.00030 -0.00918 -0.00771 0.03379 D6 -3.09823 -0.00018 0.00124 -0.00229 -0.00162 -3.09985 D7 -3.12827 -0.00029 -0.00040 -0.00327 -0.00228 -3.13055 D8 0.01518 0.00023 0.00053 0.00363 0.00381 0.01900 D9 -0.00533 0.00082 0.00112 0.00962 0.00668 0.00136 D10 2.98204 0.00226 0.01514 0.04661 0.06269 3.04473 D11 3.10059 0.00092 0.00126 0.01159 0.01025 3.11084 D12 -0.19522 0.00236 0.01528 0.04857 0.06625 -0.12897 D13 0.02140 -0.00088 -0.00034 -0.01097 -0.00750 0.01390 D14 -3.02108 -0.00381 -0.00248 -0.04989 -0.04299 -3.06407 D15 -2.95747 -0.00243 -0.02062 -0.05229 -0.06911 -3.02658 D16 0.28324 -0.00536 -0.02277 -0.09121 -0.10460 0.17863 D17 1.00279 0.00048 0.02552 0.03317 0.03363 1.03642 D18 2.73577 0.00325 0.01007 0.06301 0.07701 2.81277 D19 -0.46674 -0.01361 -0.05449 -0.29248 -0.30009 -0.76683 D20 -2.29736 0.00258 0.04002 0.07104 0.08993 -2.20742 D21 -0.56438 0.00535 0.02458 0.10089 0.13331 -0.43107 D22 2.51630 -0.01151 -0.03998 -0.25460 -0.24379 2.27251 D23 -0.00664 0.00036 -0.00063 0.00281 0.00112 -0.00552 D24 3.12329 -0.00015 -0.00111 -0.00372 -0.00439 3.11891 D25 3.04476 0.00251 0.00150 0.03737 0.03280 3.07755 D26 -0.10849 0.00200 0.00102 0.03084 0.02729 -0.08120 D27 -2.62288 0.00542 0.01438 0.06304 0.07492 -2.54796 D28 -0.41600 0.00063 -0.00249 0.01711 0.01367 -0.40233 D29 1.66477 0.00107 0.00236 0.02120 0.01944 1.68421 D30 0.61646 0.00273 0.01204 0.02494 0.03985 0.65631 D31 2.82334 -0.00206 -0.00482 -0.02099 -0.02141 2.80194 D32 -1.37907 -0.00162 0.00002 -0.01690 -0.01563 -1.39470 D33 -0.02504 0.00054 0.00051 0.00746 0.00652 -0.01851 D34 3.11471 0.00002 -0.00042 0.00060 0.00047 3.11518 D35 3.12809 0.00106 0.00098 0.01395 0.01198 3.14008 D36 -0.01535 0.00054 0.00005 0.00710 0.00593 -0.00941 D37 1.14447 -0.00585 -0.02621 -0.09955 -0.15150 0.99297 D38 2.91925 -0.00391 0.02505 -0.00949 0.03013 2.94938 D39 -1.97634 0.00254 -0.01233 0.03800 0.09877 -1.87758 D40 0.72177 0.00028 0.01432 0.01469 0.02262 0.74439 D41 -1.34662 0.00171 0.00334 0.01967 0.01940 -1.32721 D42 2.89796 0.00101 0.00567 0.01090 0.01361 2.91157 D43 0.82957 0.00244 -0.00532 0.01589 0.01039 0.83997 D44 -1.46152 0.00303 0.00974 0.03251 0.03974 -1.42179 D45 2.75327 0.00446 -0.00124 0.03750 0.03652 2.78979 D46 -1.16933 0.00709 0.01662 0.07313 0.09737 -1.07196 D47 0.84969 -0.00112 -0.01594 -0.01966 -0.03021 0.81948 Item Value Threshold Converged? Maximum Force 0.045516 0.000450 NO RMS Force 0.008531 0.000300 NO Maximum Displacement 0.389529 0.001800 NO RMS Displacement 0.080432 0.001200 NO Predicted change in Energy=-2.756226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.778396 -1.850563 0.183472 2 6 0 -3.399953 -1.796076 0.332384 3 6 0 -2.682748 -0.571233 0.239164 4 6 0 -3.419050 0.623564 -0.013255 5 6 0 -4.829029 0.532590 -0.141277 6 6 0 -5.501384 -0.676388 -0.034811 7 1 0 -0.693227 -1.296133 -0.224800 8 1 0 -5.292872 -2.809128 0.258922 9 1 0 -2.859040 -2.722270 0.495218 10 6 0 -1.246524 -0.556051 0.525715 11 6 0 -2.820196 1.946039 -0.228532 12 1 0 -5.412226 1.438212 -0.313243 13 1 0 -6.589476 -0.701824 -0.114668 14 1 0 -3.466813 2.735730 0.184011 15 8 0 -0.550812 0.637984 -0.024100 16 16 0 -1.139190 2.155315 0.471903 17 8 0 -1.383387 2.316100 1.924864 18 1 0 -2.709181 2.187050 -1.263230 19 1 0 -0.498447 -0.942144 1.244286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387533 0.000000 3 C 2.455917 1.422432 0.000000 4 C 2.829810 2.444276 1.425971 0.000000 5 C 2.405710 2.772958 2.443293 1.418699 0.000000 6 C 1.396083 2.409263 2.833872 2.454884 1.387452 7 H 4.142787 2.808338 2.167703 3.340672 4.522837 8 H 1.090516 2.148212 3.438213 3.920288 3.397409 9 H 2.130959 1.084868 2.173386 3.430271 3.857473 10 C 3.777170 2.492448 1.464610 2.530188 3.803204 11 C 4.291675 3.828076 2.564038 1.467621 2.457816 12 H 3.385927 3.863508 3.434104 2.174027 1.090798 13 H 2.165295 3.401515 3.924892 3.437811 2.150269 14 H 4.770150 4.534727 3.399088 2.121896 2.610608 15 O 4.910032 3.764217 2.465089 2.868294 4.281119 16 S 5.419785 4.554559 3.141783 2.789158 4.077271 17 O 5.649744 4.848971 3.587006 3.280992 4.395713 18 H 4.762028 4.346083 3.141020 2.123874 2.913721 19 H 4.502057 3.159035 2.432903 3.544400 4.780018 6 7 8 9 10 6 C 0.000000 7 H 4.851655 0.000000 8 H 2.162946 4.866197 0.000000 9 H 3.383571 2.691289 2.446818 0.000000 10 C 4.293310 1.190433 4.639016 2.700675 0.000000 11 C 3.755452 3.877588 5.381761 4.724239 3.050539 12 H 2.134714 5.454668 4.287367 4.947926 4.694039 13 H 1.091315 5.927148 2.502296 4.286062 5.383167 14 H 3.978682 4.910786 5.838283 5.500546 3.985256 15 O 5.122095 1.949710 5.869396 4.109612 1.487290 16 S 5.225327 3.549193 6.476429 5.171969 2.714024 17 O 5.454651 4.259766 6.657882 5.441196 3.197750 18 H 4.183860 4.156316 5.827023 5.216897 3.586683 19 H 5.170697 1.523634 5.238615 3.049976 1.106811 11 12 13 14 15 11 C 0.000000 12 H 2.642665 0.000000 13 H 4.607778 2.450531 0.000000 14 H 1.100871 2.390700 4.653709 0.000000 15 O 2.627338 4.935313 6.186174 3.598181 0.000000 16 S 1.833082 4.403354 6.181661 2.416111 1.701324 17 O 2.615049 4.691625 6.353811 2.747238 2.703279 18 H 1.068181 2.961365 4.972070 1.723242 2.931485 19 H 3.987645 5.677782 6.245411 4.843773 2.026906 16 17 18 19 16 S 0.000000 17 O 1.482087 0.000000 18 H 2.340206 3.455188 0.000000 19 H 3.255976 3.444192 4.578955 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 3.113847 0.453478 0.239826 2 6 0 2.007824 1.289078 0.178712 3 6 0 0.697737 0.784638 -0.050472 4 6 0 0.536847 -0.622286 -0.218024 5 6 0 1.687281 -1.447862 -0.130652 6 6 0 2.951362 -0.926498 0.104509 7 1 0 -0.301058 2.560538 -0.790420 8 1 0 4.103072 0.877866 0.414624 9 1 0 2.159645 2.358425 0.280623 10 6 0 -0.445585 1.697536 0.016717 11 6 0 -0.728665 -1.286044 -0.552413 12 1 0 1.581945 -2.528561 -0.234746 13 1 0 3.808348 -1.596801 0.189579 14 1 0 -0.788989 -2.272026 -0.066494 15 8 0 -1.659830 1.168403 -0.659787 16 16 0 -2.235943 -0.337780 -0.117561 17 8 0 -2.342065 -0.504237 1.351320 18 1 0 -0.830035 -1.482200 -1.597524 19 1 0 -0.866557 2.521672 0.623851 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1423330 0.7221852 0.5991834 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 341.3806395922 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.013804 -0.007842 -0.002518 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.415868197970E-01 A.U. after 17 cycles NFock= 16 Conv=0.97D-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 -0.001721335 -0.003340107 0.001231244 2 6 0.013155388 0.009392035 -0.003130913 3 6 -0.024564071 0.007035622 0.023730077 4 6 -0.007196686 -0.027906535 -0.001097580 5 6 0.006498436 0.004706546 0.000173337 6 6 -0.003329625 0.000125090 -0.000075544 7 1 -0.017020783 0.006862961 0.003397863 8 1 -0.000174609 0.000737584 -0.000428738 9 1 0.002857611 -0.000863010 0.002061057 10 6 0.065504843 -0.004348710 -0.069046994 11 6 0.010263826 0.008424138 0.013750500 12 1 0.001511301 0.000589865 -0.000318260 13 1 0.001107816 -0.000752700 -0.000336186 14 1 -0.002949713 0.004646243 0.003787572 15 8 -0.019264089 -0.003402534 0.024459041 16 16 -0.004381950 -0.006797251 0.013870906 17 8 0.008481171 -0.005089205 -0.014357995 18 1 -0.001494459 0.001426953 -0.022754953 19 1 -0.027283072 0.008553015 0.025085568 ------------------------------------------------------------------- Cartesian Forces: Max 0.069046994 RMS 0.016636362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030929068 RMS 0.007282739 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 7 8 DE= -3.22D-02 DEPred=-2.76D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 7.02D-01 DXNew= 4.0363D+00 2.1047D+00 Trust test= 1.17D+00 RLast= 7.02D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00914 0.01306 0.01632 0.01837 0.02004 Eigenvalues --- 0.02021 0.02121 0.02152 0.02203 0.02283 Eigenvalues --- 0.02731 0.05042 0.05842 0.06166 0.06736 Eigenvalues --- 0.08104 0.08730 0.11994 0.12168 0.13101 Eigenvalues --- 0.15957 0.15997 0.16001 0.16014 0.16683 Eigenvalues --- 0.20437 0.21617 0.21990 0.22181 0.23260 Eigenvalues --- 0.23907 0.28901 0.33631 0.33669 0.33684 Eigenvalues --- 0.33717 0.36521 0.37206 0.37239 0.38070 Eigenvalues --- 0.39380 0.39789 0.41443 0.42962 0.43572 Eigenvalues --- 0.45501 0.48600 0.50438 0.60922 0.65570 Eigenvalues --- 1.12112 RFO step: Lambda=-2.35582087D-02 EMin= 9.13535388D-03 Quartic linear search produced a step of 0.44821. Iteration 1 RMS(Cart)= 0.06156047 RMS(Int)= 0.01972987 Iteration 2 RMS(Cart)= 0.01900293 RMS(Int)= 0.01334333 Iteration 3 RMS(Cart)= 0.00114295 RMS(Int)= 0.01330544 Iteration 4 RMS(Cart)= 0.00005904 RMS(Int)= 0.01330537 Iteration 5 RMS(Cart)= 0.00000341 RMS(Int)= 0.01330537 Iteration 6 RMS(Cart)= 0.00000019 RMS(Int)= 0.01330537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62206 0.00318 -0.00883 0.00321 -0.00545 2.61661 R2 2.63821 0.00330 0.00445 0.01317 0.01712 2.65533 R3 2.06078 -0.00060 0.00259 -0.00033 0.00226 2.06303 R4 2.68801 -0.01419 -0.01029 -0.03433 -0.04390 2.64411 R5 2.05010 0.00247 -0.00066 0.00993 0.00926 2.05937 R6 2.69470 -0.01424 0.00408 -0.03211 -0.02836 2.66633 R7 2.76771 0.00032 -0.03621 0.09604 0.06609 2.83380 R8 2.68095 -0.00719 0.00426 -0.01563 -0.01157 2.66938 R9 2.77340 0.01484 0.01635 0.05076 0.06101 2.83442 R10 2.62190 0.00361 -0.00625 0.00496 -0.00201 2.61989 R11 2.06131 -0.00027 0.00292 0.00100 0.00392 2.06523 R12 2.06229 -0.00106 0.00235 -0.00212 0.00022 2.06251 R13 2.24959 -0.01432 0.01907 -0.04378 -0.02470 2.22489 R14 2.81057 -0.02567 0.00281 -0.06391 -0.05725 2.75332 R15 2.09157 -0.00514 0.00375 -0.01654 -0.01279 2.07878 R16 2.08034 0.00648 0.00971 0.02280 0.03251 2.11286 R17 3.46402 0.00327 -0.01485 -0.03936 -0.06372 3.40030 R18 2.01857 0.02221 -0.01446 0.06703 0.05257 2.07114 R19 3.21504 -0.01264 -0.00158 -0.03269 -0.02686 3.18817 R20 2.80074 -0.01603 0.02604 -0.00521 0.02083 2.82157 A1 2.09235 -0.00238 -0.00102 -0.00515 -0.00601 2.08635 A2 2.08952 0.00177 0.00022 0.00755 0.00765 2.09717 A3 2.10109 0.00062 0.00085 -0.00227 -0.00151 2.09958 A4 2.12667 -0.00219 0.01405 -0.00646 0.00913 2.13580 A5 2.06908 0.00320 0.00099 0.01635 0.01663 2.08570 A6 2.08700 -0.00101 -0.01500 -0.00982 -0.02560 2.06141 A7 2.06320 0.00668 -0.01266 0.01657 0.00073 2.06393 A8 2.08351 -0.00847 0.01773 -0.02115 -0.01230 2.07121 A9 2.13210 0.00193 -0.00215 0.00445 0.01355 2.14565 A10 2.06624 0.00248 0.00335 0.00756 0.01331 2.07955 A11 2.17765 -0.00438 -0.00489 -0.01464 -0.02343 2.15422 A12 2.03765 0.00199 0.00258 0.00853 0.01149 2.04914 A13 2.13007 -0.00284 0.00315 -0.01034 -0.00756 2.12251 A14 2.08559 -0.00020 -0.00172 -0.00579 -0.00737 2.07822 A15 2.06741 0.00304 -0.00147 0.01611 0.01490 2.08231 A16 2.08737 -0.00173 -0.00677 -0.00178 -0.00932 2.07804 A17 2.10387 0.00013 0.00372 -0.00474 -0.00062 2.10324 A18 2.09193 0.00160 0.00303 0.00649 0.00991 2.10183 A19 1.90285 -0.00393 0.07573 -0.03319 0.05789 1.96074 A20 1.97654 0.00707 0.05069 0.01954 0.05196 2.02850 A21 2.47542 -0.03093 -0.14271 -0.20674 -0.33933 2.13609 A22 1.61945 0.00714 -0.02566 0.07448 0.04287 1.66232 A23 1.44879 0.01822 0.02947 0.15909 0.23004 1.67883 A24 1.77613 0.01773 0.06759 0.12770 0.12964 1.90577 A25 1.93024 0.00117 0.01529 0.00833 0.02696 1.95720 A26 2.00536 -0.00547 -0.00076 -0.00541 -0.01024 1.99513 A27 1.96905 -0.00161 -0.01066 -0.04773 -0.05962 1.90943 A28 1.88973 -0.00014 -0.02940 -0.00560 -0.03116 1.85857 A29 1.83609 0.00026 0.01706 0.00565 0.02299 1.85908 A30 1.82251 0.00645 0.00856 0.04786 0.05535 1.87786 A31 2.03360 0.00346 -0.01061 0.01537 0.00071 2.03431 A32 1.67491 0.00200 0.01904 0.04001 0.06973 1.74464 A33 1.80893 0.00599 -0.06145 0.00390 -0.06174 1.74719 A34 2.02589 -0.00462 0.00937 -0.03562 -0.02897 1.99692 D1 -0.02553 0.00033 0.00036 0.00261 0.00405 -0.02149 D2 -3.13534 0.00029 -0.00090 0.00028 -0.00221 -3.13755 D3 3.13866 -0.00027 -0.00207 -0.00381 -0.00421 3.13444 D4 0.02885 -0.00031 -0.00332 -0.00614 -0.01047 0.01838 D5 0.03379 -0.00076 -0.00346 -0.01232 -0.01374 0.02005 D6 -3.09985 -0.00052 -0.00073 -0.00836 -0.00918 -3.10903 D7 -3.13055 -0.00015 -0.00102 -0.00573 -0.00535 -3.13590 D8 0.01900 0.00010 0.00171 -0.00176 -0.00079 0.01821 D9 0.00136 0.00047 0.00300 0.01132 0.00942 0.01077 D10 3.04473 0.00219 0.02810 0.01016 0.03554 3.08027 D11 3.11084 0.00059 0.00459 0.01414 0.01633 3.12718 D12 -0.12897 0.00231 0.02970 0.01298 0.04245 -0.08651 D13 0.01390 -0.00080 -0.00336 -0.01507 -0.01294 0.00096 D14 -3.06407 -0.00261 -0.01927 -0.04351 -0.05053 -3.11459 D15 -3.02658 -0.00196 -0.03098 -0.01238 -0.03868 -3.06526 D16 0.17863 -0.00377 -0.04688 -0.04082 -0.07626 0.10237 D17 1.03642 -0.00349 0.01507 -0.00910 -0.01016 1.02626 D18 2.81277 0.00601 0.03452 0.07007 0.10221 2.91498 D19 -0.76683 -0.00956 -0.13450 -0.10524 -0.18787 -0.95470 D20 -2.20742 -0.00146 0.04031 -0.00968 0.01642 -2.19100 D21 -0.43107 0.00804 0.05975 0.06948 0.12878 -0.30229 D22 2.27251 -0.00753 -0.10927 -0.10582 -0.16129 2.11122 D23 -0.00552 0.00048 0.00050 0.00597 0.00380 -0.00172 D24 3.11891 0.00016 -0.00197 0.00444 0.00243 3.12134 D25 3.07755 0.00191 0.01470 0.03128 0.03784 3.11539 D26 -0.08120 0.00158 0.01223 0.02974 0.03647 -0.04473 D27 -2.54796 0.00203 0.03358 0.01201 0.04326 -2.50470 D28 -0.40233 -0.00132 0.00613 0.00714 0.01532 -0.38702 D29 1.68421 0.00194 0.00871 0.02998 0.03564 1.71985 D30 0.65631 0.00022 0.01786 -0.01600 0.00620 0.66251 D31 2.80194 -0.00312 -0.00959 -0.02087 -0.02174 2.78019 D32 -1.39470 0.00014 -0.00701 0.00197 -0.00142 -1.39612 D33 -0.01851 0.00032 0.00292 0.00802 0.00972 -0.00879 D34 3.11518 0.00007 0.00021 0.00403 0.00512 3.12030 D35 3.14008 0.00067 0.00537 0.00974 0.01130 -3.13181 D36 -0.00941 0.00042 0.00266 0.00575 0.00669 -0.00272 D37 0.99297 -0.00660 -0.06790 -0.08391 -0.16255 0.83042 D38 2.94938 -0.00591 0.01350 -0.08037 -0.05804 2.89134 D39 -1.87758 0.01460 0.04427 0.10058 0.20366 -1.67392 D40 0.74439 0.00065 0.01014 -0.00199 0.00040 0.74480 D41 -1.32721 0.00337 0.00870 0.02141 0.02594 -1.30128 D42 2.91157 -0.00183 0.00610 0.00069 0.00444 2.91601 D43 0.83997 0.00089 0.00466 0.02409 0.02997 0.86993 D44 -1.42179 0.00137 0.01781 0.02671 0.04228 -1.37950 D45 2.78979 0.00409 0.01637 0.05010 0.06781 2.85761 D46 -1.07196 0.00138 0.04364 0.03150 0.07967 -0.99229 D47 0.81948 0.00808 -0.01354 0.04828 0.03801 0.85749 Item Value Threshold Converged? Maximum Force 0.030929 0.000450 NO RMS Force 0.007283 0.000300 NO Maximum Displacement 0.458836 0.001800 NO RMS Displacement 0.072111 0.001200 NO Predicted change in Energy=-2.542265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756899 -1.845668 0.214194 2 6 0 -3.379366 -1.767765 0.330791 3 6 0 -2.683760 -0.560502 0.202676 4 6 0 -3.425156 0.614909 -0.041361 5 6 0 -4.831445 0.532165 -0.145634 6 6 0 -5.499918 -0.675486 -0.016065 7 1 0 -0.637419 -1.285057 -0.311824 8 1 0 -5.262235 -2.808210 0.314092 9 1 0 -2.803352 -2.676200 0.505582 10 6 0 -1.200489 -0.557860 0.423235 11 6 0 -2.796916 1.963597 -0.231314 12 1 0 -5.406045 1.446122 -0.315593 13 1 0 -6.588768 -0.714206 -0.080346 14 1 0 -3.411744 2.781953 0.218547 15 8 0 -0.488373 0.639735 -0.002773 16 16 0 -1.147839 2.118336 0.471753 17 8 0 -1.488731 2.204794 1.922855 18 1 0 -2.722245 2.182849 -1.302560 19 1 0 -0.741252 -0.942736 1.345769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384652 0.000000 3 C 2.439198 1.399202 0.000000 4 C 2.809500 2.411997 1.410962 0.000000 5 C 2.406060 2.761376 2.434706 1.412576 0.000000 6 C 1.405141 2.410420 2.826980 2.443441 1.386386 7 H 4.190596 2.857312 2.230964 3.384449 4.573814 8 H 1.091711 2.151279 3.422447 3.901148 3.399270 9 H 2.142670 1.089769 2.140616 3.393698 3.851085 10 C 3.788165 2.493976 1.499581 2.557416 3.833485 11 C 4.307030 3.818150 2.563635 1.499908 2.489105 12 H 3.396755 3.854129 3.421400 2.165650 1.092871 13 H 2.173179 3.402835 3.918267 3.431692 2.155432 14 H 4.819163 4.551217 3.420850 2.182615 2.685093 15 O 4.944150 3.776925 2.510479 2.937141 4.346753 16 S 5.367027 4.483455 3.099617 2.776643 4.057839 17 O 5.477836 4.678718 3.469002 3.183649 4.272011 18 H 4.761230 4.325158 3.129407 2.131465 2.917526 19 H 4.268626 2.944571 2.286067 3.399077 4.596661 6 7 8 9 10 6 C 0.000000 7 H 4.909476 0.000000 8 H 2.171177 4.909246 0.000000 9 H 3.398005 2.700870 2.469858 0.000000 10 C 4.323414 1.177360 4.644757 2.657690 0.000000 11 C 3.783822 3.901751 5.398649 4.697954 3.055283 12 H 2.144703 5.495376 4.303083 4.943873 4.716833 13 H 1.091432 5.983144 2.510005 4.303732 5.414017 14 H 4.045912 4.951640 5.889259 5.499451 4.010722 15 O 5.181272 1.955135 5.897330 4.075903 1.456993 16 S 5.194613 3.529534 6.420590 5.072421 2.677154 17 O 5.305191 4.230553 6.477474 5.249857 3.156612 18 H 4.188153 4.165865 5.828875 5.185202 3.578490 19 H 4.956906 1.695753 4.998364 2.821891 1.100044 11 12 13 14 15 11 C 0.000000 12 H 2.661285 0.000000 13 H 4.644519 2.474104 0.000000 14 H 1.118077 2.459062 4.733492 0.000000 15 O 2.670995 4.993157 6.249320 3.631002 0.000000 16 S 1.799362 4.382249 6.158881 2.372712 1.687108 17 O 2.531792 4.575105 6.208362 2.633582 2.675475 18 H 1.095999 2.952907 4.983647 1.774289 3.010121 19 H 3.893548 5.497914 6.023244 4.719688 2.094452 16 17 18 19 16 S 0.000000 17 O 1.493110 0.000000 18 H 2.372994 3.453308 0.000000 19 H 3.209265 3.286137 4.550523 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 3.078912 0.490684 0.253895 2 6 0 1.952355 1.292335 0.179845 3 6 0 0.678743 0.772832 -0.076659 4 6 0 0.548813 -0.621188 -0.251701 5 6 0 1.699058 -1.436143 -0.161397 6 6 0 2.951784 -0.899400 0.092871 7 1 0 -0.385563 2.577480 -0.843275 8 1 0 4.056599 0.935326 0.449483 9 1 0 2.052163 2.370736 0.301037 10 6 0 -0.495457 1.705420 -0.059942 11 6 0 -0.753256 -1.296883 -0.564395 12 1 0 1.594117 -2.517680 -0.278155 13 1 0 3.824542 -1.549178 0.178349 14 1 0 -0.844572 -2.290079 -0.059105 15 8 0 -1.738773 1.185166 -0.613412 16 16 0 -2.210226 -0.350148 -0.096812 17 8 0 -2.181251 -0.538961 1.384028 18 1 0 -0.814451 -1.488587 -1.641762 19 1 0 -0.724747 2.348771 0.802393 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1223818 0.7371231 0.6099566 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 342.2058206235 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.003136 -0.005894 -0.006061 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.652299240570E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9981 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 -0.010037746 0.001229134 -0.000424694 2 6 0.010008849 -0.009729988 -0.000764540 3 6 0.006203682 0.017839463 0.010378333 4 6 0.001532819 0.002904924 -0.000337633 5 6 0.003280282 0.008316472 -0.000552490 6 6 0.000011058 -0.007097832 0.001399277 7 1 -0.018373575 0.009991416 0.008978419 8 1 0.000314020 0.001744010 -0.000290489 9 1 -0.000310079 -0.002111902 0.001441183 10 6 0.033453289 -0.015564003 -0.042871750 11 6 -0.007776275 -0.006215059 -0.004868246 12 1 0.000987602 -0.000945545 -0.000185746 13 1 0.001801881 -0.000558199 -0.000346922 14 1 -0.001145608 -0.004688377 -0.001447463 15 8 -0.019054707 -0.005831629 0.017358998 16 16 -0.000526614 0.001918063 0.026054777 17 8 0.014546549 -0.003148073 -0.015661171 18 1 -0.002097801 0.001453422 -0.007448078 19 1 -0.012817624 0.010493702 0.009588236 ------------------------------------------------------------------- Cartesian Forces: Max 0.042871750 RMS 0.011131702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020563824 RMS 0.005609059 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 8 9 DE= -2.36D-02 DEPred=-2.54D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 4.0363D+00 1.9790D+00 Trust test= 9.30D-01 RLast= 6.60D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00906 0.01289 0.01815 0.02000 0.02017 Eigenvalues --- 0.02126 0.02153 0.02192 0.02282 0.02391 Eigenvalues --- 0.03386 0.05138 0.05304 0.06246 0.07947 Eigenvalues --- 0.08460 0.08831 0.11800 0.12089 0.12943 Eigenvalues --- 0.15994 0.15998 0.16007 0.16048 0.16620 Eigenvalues --- 0.19357 0.21386 0.21997 0.22463 0.23652 Eigenvalues --- 0.24043 0.29934 0.32192 0.33651 0.33669 Eigenvalues --- 0.33685 0.33809 0.37180 0.37248 0.38061 Eigenvalues --- 0.39477 0.40172 0.41492 0.43178 0.44360 Eigenvalues --- 0.45625 0.48565 0.50928 0.55759 0.65977 Eigenvalues --- 1.12532 RFO step: Lambda=-1.33601250D-02 EMin= 9.05941363D-03 Quartic linear search produced a step of 0.34993. Iteration 1 RMS(Cart)= 0.04569437 RMS(Int)= 0.00564953 Iteration 2 RMS(Cart)= 0.00350686 RMS(Int)= 0.00447810 Iteration 3 RMS(Cart)= 0.00002077 RMS(Int)= 0.00447805 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00447805 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61661 0.00672 -0.00191 0.01577 0.01393 2.63054 R2 2.65533 -0.00283 0.00599 -0.00766 -0.00183 2.65350 R3 2.06303 -0.00171 0.00079 -0.00574 -0.00495 2.05809 R4 2.64411 0.00751 -0.01536 0.02904 0.01392 2.65803 R5 2.05937 0.00183 0.00324 0.00558 0.00883 2.06819 R6 2.66633 -0.00418 -0.00993 -0.00551 -0.01554 2.65080 R7 2.83380 -0.01261 0.02313 -0.05466 -0.02982 2.80398 R8 2.66938 -0.00321 -0.00405 -0.00650 -0.01062 2.65876 R9 2.83442 -0.00810 0.02135 -0.01432 0.00506 2.83948 R10 2.61989 0.00599 -0.00070 0.01273 0.01178 2.63167 R11 2.06523 -0.00128 0.00137 -0.00414 -0.00277 2.06246 R12 2.06251 -0.00176 0.00008 -0.00575 -0.00567 2.05684 R13 2.22489 -0.02056 -0.00864 -0.05517 -0.06382 2.16107 R14 2.75332 -0.01791 -0.02003 -0.03421 -0.05286 2.70046 R15 2.07878 -0.00098 -0.00447 -0.00004 -0.00451 2.07427 R16 2.11286 -0.00338 0.01138 -0.00861 0.00277 2.11562 R17 3.40030 0.01314 -0.02230 0.01745 -0.00798 3.39232 R18 2.07114 0.00743 0.01840 0.02245 0.04085 2.11199 R19 3.18817 -0.00543 -0.00940 0.00167 -0.00511 3.18306 R20 2.82157 -0.01872 0.00729 -0.04587 -0.03858 2.78299 A1 2.08635 -0.00049 -0.00210 0.00066 -0.00140 2.08494 A2 2.09717 0.00081 0.00268 0.00319 0.00582 2.10299 A3 2.09958 -0.00032 -0.00053 -0.00374 -0.00433 2.09525 A4 2.13580 -0.00506 0.00320 -0.01813 -0.01447 2.12134 A5 2.08570 0.00108 0.00582 -0.00438 0.00118 2.08688 A6 2.06141 0.00399 -0.00896 0.02274 0.01351 2.07492 A7 2.06393 0.00358 0.00026 0.01039 0.00961 2.07355 A8 2.07121 -0.00688 -0.00430 -0.02048 -0.02702 2.04419 A9 2.14565 0.00342 0.00474 0.01289 0.01960 2.16525 A10 2.07955 0.00075 0.00466 0.00212 0.00758 2.08713 A11 2.15422 -0.00035 -0.00820 0.00156 -0.00836 2.14586 A12 2.04914 -0.00040 0.00402 -0.00337 0.00105 2.05019 A13 2.12251 -0.00123 -0.00264 -0.00646 -0.00926 2.11326 A14 2.07822 0.00027 -0.00258 0.00331 0.00079 2.07901 A15 2.08231 0.00096 0.00522 0.00318 0.00850 2.09081 A16 2.07804 0.00246 -0.00326 0.01162 0.00809 2.08613 A17 2.10324 -0.00179 -0.00022 -0.00884 -0.00892 2.09432 A18 2.10183 -0.00067 0.00347 -0.00274 0.00086 2.10269 A19 1.96074 -0.00698 0.02026 -0.01698 0.00342 1.96415 A20 2.02850 -0.00041 0.01818 -0.00339 0.00640 2.03489 A21 2.13609 -0.00967 -0.11874 -0.04820 -0.17073 1.96536 A22 1.66232 0.00941 0.01500 0.06857 0.08237 1.74468 A23 1.67883 0.01158 0.08050 0.07170 0.15852 1.83736 A24 1.90577 0.00244 0.04536 -0.02577 -0.00980 1.89597 A25 1.95720 -0.00285 0.00944 -0.03084 -0.02017 1.93702 A26 1.99513 -0.00353 -0.00358 -0.00931 -0.01415 1.98098 A27 1.90943 0.00067 -0.02086 0.00537 -0.01594 1.89349 A28 1.85857 0.00277 -0.01090 0.02104 0.01130 1.86986 A29 1.85908 -0.00054 0.00805 -0.00391 0.00359 1.86267 A30 1.87786 0.00394 0.01937 0.01990 0.03840 1.91626 A31 2.03431 0.00652 0.00025 0.02872 0.02674 2.06105 A32 1.74464 -0.00633 0.02440 -0.03029 -0.00304 1.74160 A33 1.74719 0.01602 -0.02161 0.10023 0.07806 1.82525 A34 1.99692 -0.00579 -0.01014 -0.03044 -0.04182 1.95510 D1 -0.02149 0.00056 0.00142 0.01200 0.01357 -0.00792 D2 -3.13755 0.00029 -0.00077 0.00080 -0.00095 -3.13849 D3 3.13444 0.00008 -0.00147 0.00322 0.00229 3.13674 D4 0.01838 -0.00020 -0.00366 -0.00798 -0.01222 0.00616 D5 0.02005 -0.00044 -0.00481 -0.00856 -0.01254 0.00751 D6 -3.10903 -0.00058 -0.00321 -0.01221 -0.01533 -3.12436 D7 -3.13590 0.00005 -0.00187 0.00029 -0.00123 -3.13713 D8 0.01821 -0.00008 -0.00028 -0.00336 -0.00402 0.01418 D9 0.01077 -0.00013 0.00330 -0.00737 -0.00586 0.00491 D10 3.08027 0.00180 0.01244 0.03529 0.04567 3.12594 D11 3.12718 0.00010 0.00572 0.00331 0.00838 3.13556 D12 -0.08651 0.00203 0.01486 0.04597 0.05992 -0.02660 D13 0.00096 -0.00034 -0.00453 -0.00022 -0.00250 -0.00154 D14 -3.11459 -0.00058 -0.01768 -0.01457 -0.02750 3.14109 D15 -3.06526 -0.00191 -0.01353 -0.04335 -0.05578 -3.12104 D16 0.10237 -0.00216 -0.02669 -0.05770 -0.08078 0.02159 D17 1.02626 -0.00247 -0.00355 -0.03341 -0.03907 0.98720 D18 2.91498 0.00461 0.03576 0.04011 0.07338 2.98835 D19 -0.95470 -0.00547 -0.06574 -0.08325 -0.13153 -1.08623 D20 -2.19100 -0.00046 0.00575 0.01117 0.01486 -2.17615 D21 -0.30229 0.00662 0.04506 0.08468 0.12730 -0.17499 D22 2.11122 -0.00346 -0.05644 -0.03868 -0.07761 2.03361 D23 -0.00172 0.00036 0.00133 0.00296 0.00305 0.00133 D24 3.12134 0.00034 0.00085 0.00452 0.00526 3.12660 D25 3.11539 0.00059 0.01324 0.01652 0.02654 -3.14125 D26 -0.04473 0.00057 0.01276 0.01807 0.02875 -0.01598 D27 -2.50470 -0.00096 0.01514 0.00127 0.01554 -2.48917 D28 -0.38702 -0.00215 0.00536 -0.00169 0.00485 -0.38217 D29 1.71985 0.00103 0.01247 0.02161 0.03301 1.75286 D30 0.66251 -0.00122 0.00217 -0.01292 -0.00906 0.65345 D31 2.78019 -0.00240 -0.00761 -0.01588 -0.01974 2.76045 D32 -1.39612 0.00078 -0.00050 0.00742 0.00842 -1.38770 D33 -0.00879 0.00001 0.00340 0.00140 0.00448 -0.00431 D34 3.12030 0.00014 0.00179 0.00500 0.00721 3.12751 D35 -3.13181 0.00004 0.00395 -0.00016 0.00233 -3.12948 D36 -0.00272 0.00017 0.00234 0.00344 0.00507 0.00235 D37 0.83042 -0.00039 -0.05688 -0.03297 -0.09006 0.74036 D38 2.89134 -0.00301 -0.02031 -0.01250 -0.02968 2.86166 D39 -1.67392 0.01315 0.07127 0.08546 0.17166 -1.50225 D40 0.74480 0.00040 0.00014 0.01712 0.01439 0.75918 D41 -1.30128 0.00372 0.00908 0.02908 0.03633 -1.26495 D42 2.91601 -0.00354 0.00155 -0.01294 -0.01239 2.90362 D43 0.86993 -0.00022 0.01049 -0.00097 0.00956 0.87949 D44 -1.37950 -0.00101 0.01480 0.00187 0.01632 -1.36318 D45 2.85761 0.00230 0.02373 0.01384 0.03827 2.89588 D46 -0.99229 -0.00210 0.02788 -0.01347 0.01558 -0.97671 D47 0.85749 0.01108 0.01330 0.07564 0.08913 0.94662 Item Value Threshold Converged? Maximum Force 0.020564 0.000450 NO RMS Force 0.005609 0.000300 NO Maximum Displacement 0.272525 0.001800 NO RMS Displacement 0.046229 0.001200 NO Predicted change in Energy=-9.843266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.738317 -1.845739 0.236192 2 6 0 -3.353021 -1.763803 0.345613 3 6 0 -2.674352 -0.540579 0.198745 4 6 0 -3.419997 0.619486 -0.058050 5 6 0 -4.820422 0.535708 -0.164434 6 6 0 -5.481071 -0.681382 -0.017361 7 1 0 -0.693105 -1.295244 -0.362854 8 1 0 -5.245904 -2.802743 0.348537 9 1 0 -2.772058 -2.670651 0.540310 10 6 0 -1.198945 -0.562549 0.354837 11 6 0 -2.791612 1.973445 -0.230365 12 1 0 -5.394284 1.445268 -0.350311 13 1 0 -6.565956 -0.732730 -0.088603 14 1 0 -3.428269 2.772167 0.227983 15 8 0 -0.501812 0.637664 0.014840 16 16 0 -1.161942 2.105853 0.510687 17 8 0 -1.415541 2.135435 1.961081 18 1 0 -2.729877 2.199030 -1.323235 19 1 0 -0.885466 -0.877862 1.358410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392024 0.000000 3 C 2.442293 1.406570 0.000000 4 C 2.811028 2.418160 1.402741 0.000000 5 C 2.416306 2.775097 2.428149 1.406956 0.000000 6 C 1.404173 2.414950 2.818545 2.437609 1.392622 7 H 4.126214 2.792244 2.193229 3.345899 4.519569 8 H 1.089092 2.159261 3.428221 3.900115 3.404325 9 H 2.153866 1.094440 2.159495 3.406297 3.869522 10 C 3.766670 2.466402 1.483804 2.549658 3.819804 11 C 4.312018 3.822820 2.553077 1.502586 2.487469 12 H 3.406613 3.866420 3.412196 2.159894 1.091406 13 H 2.164381 3.402147 3.906926 3.424394 2.159068 14 H 4.800140 4.538119 3.397577 2.171617 2.663424 15 O 4.915716 3.742439 2.478308 2.919153 4.323532 16 S 5.336749 4.449980 3.064033 2.762529 4.038022 17 O 5.464964 4.644096 3.442599 3.223793 4.320897 18 H 4.777635 4.344814 3.134480 2.138204 2.912015 19 H 4.128029 2.810601 2.158401 3.266843 4.449844 6 7 8 9 10 6 C 0.000000 7 H 4.839505 0.000000 8 H 2.165492 4.848361 0.000000 9 H 3.406896 2.651320 2.484781 0.000000 10 C 4.299913 1.143590 4.625622 2.636888 0.000000 11 C 3.785058 3.886594 5.400985 4.707648 3.051281 12 H 2.154305 5.441659 4.307668 4.960854 4.704193 13 H 1.088433 5.906100 2.493708 4.306359 5.387987 14 H 4.025070 4.937007 5.864976 5.491123 4.013266 15 O 5.151111 1.978732 5.869767 4.046615 1.429022 16 S 5.167436 3.542647 6.387437 5.040670 2.673206 17 O 5.327028 4.206203 6.454268 5.192032 3.147388 18 H 4.191795 4.157009 5.843196 5.214248 3.575751 19 H 4.801139 1.781562 4.872210 2.728115 1.097657 11 12 13 14 15 11 C 0.000000 12 H 2.658431 0.000000 13 H 4.646412 2.486963 0.000000 14 H 1.119540 2.441372 4.714829 0.000000 15 O 2.662259 4.972107 6.217920 3.628454 0.000000 16 S 1.795137 4.369257 6.133520 2.379103 1.684404 17 O 2.592730 4.652877 6.241342 2.731324 2.620319 18 H 1.117615 2.934927 4.983476 1.795135 3.031928 19 H 3.779888 5.352205 5.863691 4.589817 2.061357 16 17 18 19 16 S 0.000000 17 O 1.472695 0.000000 18 H 2.414616 3.538115 0.000000 19 H 3.114102 3.118357 4.478877 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 3.061909 0.504204 0.282602 2 6 0 1.926321 1.303281 0.184380 3 6 0 0.661399 0.753596 -0.091768 4 6 0 0.550615 -0.634002 -0.264914 5 6 0 1.698638 -1.440759 -0.161411 6 6 0 2.945800 -0.884738 0.112128 7 1 0 -0.327024 2.527529 -0.920282 8 1 0 4.033808 0.948506 0.492671 9 1 0 2.015203 2.386372 0.314038 10 6 0 -0.485390 1.693069 -0.154518 11 6 0 -0.753325 -1.318974 -0.562099 12 1 0 1.601429 -2.520954 -0.283463 13 1 0 3.825270 -1.519528 0.203014 14 1 0 -0.817628 -2.304639 -0.035126 15 8 0 -1.724966 1.158874 -0.623765 16 16 0 -2.191887 -0.362964 -0.073122 17 8 0 -2.204469 -0.438066 1.397603 18 1 0 -0.797868 -1.536411 -1.657453 19 1 0 -0.663314 2.206024 0.799458 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1319378 0.7414597 0.6159650 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 342.9990789391 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.010544 0.001281 -0.000026 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756354469266E-01 A.U. after 17 cycles NFock= 16 Conv=0.71D-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 -0.001568409 0.002861453 -0.000512482 2 6 0.001946285 -0.005304771 -0.000365006 3 6 -0.009851340 0.002411639 -0.001443582 4 6 0.002430876 0.008843499 0.000491573 5 6 -0.002738049 0.001507322 0.000264135 6 6 0.002337057 -0.002258282 0.000763595 7 1 -0.008148614 0.006622317 0.005739957 8 1 0.000532521 0.000551513 0.000102440 9 1 -0.001693552 0.001065155 0.000230899 10 6 0.021490129 -0.011668641 -0.014841249 11 6 -0.012046080 -0.005999873 -0.007557756 12 1 -0.000096255 -0.001265576 -0.000215758 13 1 0.000200403 0.000196008 -0.000405714 14 1 0.000700207 -0.003860674 -0.003101451 15 8 -0.006378656 0.001309817 0.003737994 16 16 0.007985982 0.004231637 0.009585390 17 8 0.004266804 -0.001696693 -0.004460212 18 1 0.000569584 0.000383154 0.004423567 19 1 0.000061106 0.002070995 0.007563664 ------------------------------------------------------------------- Cartesian Forces: Max 0.021490129 RMS 0.005676919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011449521 RMS 0.002654146 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 9 10 DE= -1.04D-02 DEPred=-9.84D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.51D-01 DXNew= 4.0363D+00 1.3541D+00 Trust test= 1.06D+00 RLast= 4.51D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.01300 0.01816 0.02000 0.02015 Eigenvalues --- 0.02126 0.02155 0.02193 0.02283 0.02437 Eigenvalues --- 0.04062 0.04744 0.05386 0.06323 0.08174 Eigenvalues --- 0.08407 0.08891 0.11291 0.11951 0.12834 Eigenvalues --- 0.15263 0.15999 0.16004 0.16041 0.16055 Eigenvalues --- 0.18696 0.21576 0.22004 0.22568 0.23884 Eigenvalues --- 0.24155 0.30603 0.33357 0.33668 0.33684 Eigenvalues --- 0.33716 0.34087 0.37228 0.37350 0.37927 Eigenvalues --- 0.39692 0.40165 0.41438 0.43117 0.44465 Eigenvalues --- 0.45795 0.48600 0.50758 0.53409 0.66053 Eigenvalues --- 1.12103 RFO step: Lambda=-2.77281764D-03 EMin= 8.98460489D-03 Quartic linear search produced a step of 0.21489. Iteration 1 RMS(Cart)= 0.02520810 RMS(Int)= 0.00092103 Iteration 2 RMS(Cart)= 0.00072062 RMS(Int)= 0.00057220 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00057220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63054 -0.00041 0.00299 -0.00248 0.00052 2.63107 R2 2.65350 -0.00243 -0.00039 -0.00554 -0.00597 2.64753 R3 2.05809 -0.00072 -0.00106 -0.00224 -0.00331 2.05478 R4 2.65803 0.00214 0.00299 -0.00611 -0.00307 2.65496 R5 2.06819 -0.00174 0.00190 -0.00711 -0.00521 2.06298 R6 2.65080 0.00173 -0.00334 -0.00019 -0.00360 2.64720 R7 2.80398 0.00981 -0.00641 0.05735 0.05115 2.85513 R8 2.65876 0.00164 -0.00228 0.00523 0.00294 2.66170 R9 2.83948 -0.00689 0.00109 -0.00775 -0.00699 2.83249 R10 2.63167 -0.00048 0.00253 -0.00213 0.00036 2.63203 R11 2.06246 -0.00097 -0.00059 -0.00330 -0.00390 2.05856 R12 2.05684 -0.00018 -0.00122 -0.00019 -0.00141 2.05544 R13 2.16107 -0.01145 -0.01371 -0.03687 -0.05058 2.11049 R14 2.70046 -0.00123 -0.01136 -0.00382 -0.01491 2.68555 R15 2.07427 0.00634 -0.00097 0.01846 0.01750 2.09177 R16 2.11562 -0.00442 0.00059 -0.01000 -0.00940 2.10622 R17 3.39232 0.01137 -0.00172 0.00804 0.00600 3.39832 R18 2.11199 -0.00422 0.00878 -0.00403 0.00474 2.11673 R19 3.18306 -0.00119 -0.00110 -0.00355 -0.00435 3.17871 R20 2.78299 -0.00516 -0.00829 -0.01105 -0.01934 2.76365 A1 2.08494 0.00124 -0.00030 0.00453 0.00424 2.08918 A2 2.10299 -0.00086 0.00125 -0.00448 -0.00324 2.09975 A3 2.09525 -0.00038 -0.00093 -0.00005 -0.00099 2.09426 A4 2.12134 -0.00166 -0.00311 -0.00950 -0.01256 2.10878 A5 2.08688 -0.00006 0.00025 0.00115 0.00133 2.08821 A6 2.07492 0.00172 0.00290 0.00845 0.01128 2.08619 A7 2.07355 0.00065 0.00207 0.01096 0.01288 2.08643 A8 2.04419 -0.00069 -0.00581 -0.01017 -0.01631 2.02788 A9 2.16525 0.00004 0.00421 -0.00082 0.00356 2.16882 A10 2.08713 -0.00082 0.00163 -0.00529 -0.00351 2.08362 A11 2.14586 0.00025 -0.00180 0.00003 -0.00207 2.14379 A12 2.05019 0.00057 0.00023 0.00525 0.00554 2.05573 A13 2.11326 -0.00081 -0.00199 -0.00511 -0.00716 2.10610 A14 2.07901 0.00118 0.00017 0.00819 0.00835 2.08736 A15 2.09081 -0.00037 0.00183 -0.00290 -0.00108 2.08973 A16 2.08613 0.00140 0.00174 0.00443 0.00611 2.09225 A17 2.09432 -0.00044 -0.00192 -0.00002 -0.00192 2.09241 A18 2.10269 -0.00096 0.00018 -0.00437 -0.00417 2.09852 A19 1.96415 -0.00286 0.00073 -0.04348 -0.04270 1.92145 A20 2.03489 -0.00309 0.00137 -0.02861 -0.02850 2.00639 A21 1.96536 0.00051 -0.03669 0.03097 -0.00761 1.95775 A22 1.74468 0.00396 0.01770 0.03074 0.04800 1.79268 A23 1.83736 0.00284 0.03407 0.03143 0.06601 1.90337 A24 1.89597 -0.00049 -0.00211 -0.01653 -0.02273 1.87324 A25 1.93702 -0.00235 -0.00434 -0.00840 -0.01274 1.92428 A26 1.98098 0.00177 -0.00304 0.01346 0.01026 1.99124 A27 1.89349 0.00110 -0.00343 0.00407 0.00056 1.89405 A28 1.86986 0.00128 0.00243 0.01871 0.02130 1.89116 A29 1.86267 -0.00040 0.00077 -0.00967 -0.00902 1.85365 A30 1.91626 -0.00157 0.00825 -0.01994 -0.01180 1.90447 A31 2.06105 0.00373 0.00575 0.01920 0.02495 2.08600 A32 1.74160 -0.00306 -0.00065 -0.01226 -0.01269 1.72890 A33 1.82525 0.00548 0.01677 0.03207 0.04912 1.87437 A34 1.95510 -0.00248 -0.00899 -0.02171 -0.03069 1.92441 D1 -0.00792 0.00020 0.00292 0.00326 0.00614 -0.00179 D2 -3.13849 -0.00002 -0.00020 -0.00675 -0.00709 3.13760 D3 3.13674 0.00008 0.00049 0.00338 0.00390 3.14064 D4 0.00616 -0.00014 -0.00263 -0.00663 -0.00932 -0.00316 D5 0.00751 -0.00021 -0.00269 -0.00588 -0.00849 -0.00098 D6 -3.12436 -0.00034 -0.00329 -0.01074 -0.01402 -3.13838 D7 -3.13713 -0.00009 -0.00027 -0.00601 -0.00626 3.13979 D8 0.01418 -0.00022 -0.00086 -0.01087 -0.01179 0.00239 D9 0.00491 -0.00001 -0.00126 0.00133 -0.00012 0.00479 D10 3.12594 0.00040 0.00981 0.00005 0.00949 3.13543 D11 3.13556 0.00019 0.00180 0.01123 0.01303 -3.13460 D12 -0.02660 0.00061 0.01288 0.00995 0.02263 -0.00397 D13 -0.00154 -0.00016 -0.00054 -0.00321 -0.00345 -0.00499 D14 3.14109 0.00011 -0.00591 0.01003 0.00464 -3.13746 D15 -3.12104 -0.00060 -0.01199 -0.00173 -0.01364 -3.13469 D16 0.02159 -0.00033 -0.01736 0.01151 -0.00556 0.01604 D17 0.98720 0.00012 -0.00839 -0.01315 -0.02184 0.96536 D18 2.98835 0.00108 0.01577 -0.02469 -0.00915 2.97921 D19 -1.08623 -0.00190 -0.02827 -0.04490 -0.07126 -1.15749 D20 -2.17615 0.00057 0.00319 -0.01436 -0.01162 -2.18777 D21 -0.17499 0.00152 0.02736 -0.02591 0.00107 -0.17392 D22 2.03361 -0.00145 -0.01668 -0.04611 -0.06105 1.97256 D23 0.00133 0.00014 0.00066 0.00049 0.00097 0.00230 D24 3.12660 0.00036 0.00113 0.01382 0.01494 3.14155 D25 -3.14125 -0.00012 0.00570 -0.01203 -0.00672 3.13522 D26 -0.01598 0.00010 0.00618 0.00129 0.00726 -0.00872 D27 -2.48917 -0.00135 0.00334 -0.02219 -0.01887 -2.50803 D28 -0.38217 -0.00017 0.00104 0.00542 0.00667 -0.37550 D29 1.75286 -0.00019 0.00709 -0.00812 -0.00116 1.75170 D30 0.65345 -0.00109 -0.00195 -0.00921 -0.01090 0.64255 D31 2.76045 0.00009 -0.00424 0.01840 0.01464 2.77509 D32 -1.38770 0.00008 0.00181 0.00486 0.00681 -1.38090 D33 -0.00431 0.00005 0.00096 0.00410 0.00502 0.00071 D34 3.12751 0.00018 0.00155 0.00901 0.01059 3.13810 D35 -3.12948 -0.00019 0.00050 -0.00942 -0.00906 -3.13854 D36 0.00235 -0.00006 0.00109 -0.00451 -0.00349 -0.00115 D37 0.74036 0.00132 -0.01935 0.03467 0.01596 0.75632 D38 2.86166 -0.00103 -0.00638 -0.01216 -0.01853 2.84313 D39 -1.50225 0.00362 0.03689 0.03028 0.06753 -1.43473 D40 0.75918 -0.00009 0.00309 -0.00963 -0.00704 0.75214 D41 -1.26495 0.00199 0.00781 0.00821 0.01570 -1.24925 D42 2.90362 -0.00101 -0.00266 0.00186 -0.00088 2.90275 D43 0.87949 0.00107 0.00205 0.01969 0.02187 0.90136 D44 -1.36318 -0.00159 0.00351 -0.00957 -0.00614 -1.36932 D45 2.89588 0.00049 0.00822 0.00826 0.01661 2.91248 D46 -0.97671 -0.00093 0.00335 -0.01932 -0.01642 -0.99313 D47 0.94662 0.00292 0.01915 0.00360 0.02248 0.96910 Item Value Threshold Converged? Maximum Force 0.011450 0.000450 NO RMS Force 0.002654 0.000300 NO Maximum Displacement 0.173939 0.001800 NO RMS Displacement 0.025159 0.001200 NO Predicted change in Energy=-1.825418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736075 -1.846036 0.229529 2 6 0 -3.350780 -1.766107 0.343866 3 6 0 -2.686575 -0.536131 0.202953 4 6 0 -3.428775 0.624673 -0.050062 5 6 0 -4.829889 0.537733 -0.165055 6 6 0 -5.479470 -0.686579 -0.027108 7 1 0 -0.741947 -1.307169 -0.356715 8 1 0 -5.241423 -2.802542 0.339226 9 1 0 -2.772754 -2.669524 0.547569 10 6 0 -1.183731 -0.568605 0.355075 11 6 0 -2.796243 1.973114 -0.218231 12 1 0 -5.410483 1.438233 -0.361732 13 1 0 -6.562102 -0.745072 -0.114025 14 1 0 -3.445455 2.762065 0.227116 15 8 0 -0.519456 0.638215 0.005867 16 16 0 -1.157426 2.110997 0.509224 17 8 0 -1.323496 2.120880 1.962193 18 1 0 -2.732180 2.202062 -1.312837 19 1 0 -0.873690 -0.829436 1.385173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392301 0.000000 3 C 2.432491 1.404944 0.000000 4 C 2.809200 2.424271 1.400837 0.000000 5 C 2.418027 2.784680 2.425368 1.408511 0.000000 6 C 1.401014 2.415434 2.806391 2.434185 1.392812 7 H 4.072729 2.739973 2.165480 3.323416 4.489061 8 H 1.087342 2.156096 3.417959 3.896542 3.403101 9 H 2.152653 1.091683 2.162766 3.411636 3.876357 10 C 3.777134 2.475932 1.510872 2.574542 3.845645 11 C 4.306895 3.821680 2.546710 1.498890 2.489751 12 H 3.404532 3.874021 3.411254 2.164759 1.089344 13 H 2.159751 3.400701 3.894079 3.420239 2.156097 14 H 4.785426 4.530666 3.384461 2.155354 2.649171 15 O 4.899123 3.729800 2.472718 2.909888 4.314991 16 S 5.342572 4.457587 3.072358 2.771459 4.051765 17 O 5.512191 4.673065 3.465922 3.274143 4.396172 18 H 4.773006 4.344387 3.130080 2.137289 2.913379 19 H 4.157764 2.845637 2.184083 3.271512 4.463616 6 7 8 9 10 6 C 0.000000 7 H 4.789352 0.000000 8 H 2.160594 4.792260 0.000000 9 H 3.404209 2.607282 2.481014 0.000000 10 C 4.314319 1.116823 4.632018 2.641195 0.000000 11 C 3.782882 3.872927 5.394122 4.705432 3.064182 12 H 2.152106 5.415947 4.301639 4.965694 4.733565 13 H 1.087690 5.852269 2.486526 4.301207 5.401673 14 H 4.011856 4.920210 5.848326 5.482461 4.028042 15 O 5.133995 1.991353 5.852086 4.038804 1.421134 16 S 5.176306 3.550539 6.391463 5.046201 2.684161 17 O 5.395486 4.179360 6.498020 5.200912 3.136191 18 H 4.188669 4.146070 5.837095 5.214893 3.585557 19 H 4.819559 1.811010 4.905531 2.773796 1.106915 11 12 13 14 15 11 C 0.000000 12 H 2.672253 0.000000 13 H 4.645545 2.480808 0.000000 14 H 1.114564 2.441435 4.704240 0.000000 15 O 2.648761 4.969638 6.200116 3.622314 0.000000 16 S 1.798312 4.393138 6.144599 2.395527 1.682100 17 O 2.635350 4.750799 6.321975 2.815017 2.583019 18 H 1.120126 2.943016 4.979062 1.787126 3.013427 19 H 3.757845 5.364372 5.883259 4.566612 2.044986 16 17 18 19 16 S 0.000000 17 O 1.462463 0.000000 18 H 2.409989 3.566063 0.000000 19 H 3.081224 3.039678 4.463544 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 3.062712 0.515933 0.281146 2 6 0 1.924995 1.311605 0.176216 3 6 0 0.669236 0.740616 -0.090070 4 6 0 0.560596 -0.647255 -0.246128 5 6 0 1.714987 -1.447168 -0.139243 6 6 0 2.956316 -0.871908 0.121723 7 1 0 -0.285139 2.492766 -0.931760 8 1 0 4.030594 0.966831 0.486594 9 1 0 2.008328 2.392539 0.304314 10 6 0 -0.495126 1.699765 -0.173902 11 6 0 -0.740191 -1.332985 -0.536640 12 1 0 1.634501 -2.526808 -0.259946 13 1 0 3.842678 -1.496663 0.206060 14 1 0 -0.784859 -2.314518 -0.010475 15 8 0 -1.708635 1.129983 -0.645460 16 16 0 -2.192482 -0.377317 -0.076777 17 8 0 -2.265220 -0.368055 1.383847 18 1 0 -0.784227 -1.563156 -1.631978 19 1 0 -0.712469 2.179029 0.799920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1448753 0.7365775 0.6126030 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 342.8850764254 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008191 0.002552 -0.000651 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773148241776E-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 -0.000647814 0.000368107 -0.000239169 2 6 -0.000059183 -0.002407808 0.000489535 3 6 0.005392816 -0.000628656 0.001831245 4 6 0.001973151 0.006302056 0.000327965 5 6 -0.000483588 0.000175865 -0.000258269 6 6 0.000426956 -0.000175412 0.000157481 7 1 0.000581008 0.001721967 0.001333892 8 1 -0.000109163 -0.000504701 0.000136538 9 1 -0.000697982 0.000442749 -0.000107359 10 6 -0.003743683 -0.002836179 -0.003801408 11 6 -0.011335179 -0.004376285 -0.006383975 12 1 0.000003366 -0.000328042 0.000130021 13 1 -0.000565346 0.000184441 -0.000135525 14 1 0.001002676 -0.001369596 -0.001570438 15 8 0.000796098 0.001739195 -0.002518672 16 16 0.008700625 0.002645377 0.001764208 17 8 -0.000499190 -0.000501280 0.001830455 18 1 0.000956547 -0.000083524 0.005127280 19 1 -0.001692114 -0.000368275 0.001886195 ------------------------------------------------------------------- Cartesian Forces: Max 0.011335179 RMS 0.002822254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007692487 RMS 0.001344175 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 9 10 11 DE= -1.68D-03 DEPred=-1.83D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 4.0363D+00 6.1389D-01 Trust test= 9.20D-01 RLast= 2.05D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00910 0.01307 0.01810 0.01998 0.02010 Eigenvalues --- 0.02123 0.02154 0.02190 0.02283 0.02429 Eigenvalues --- 0.03556 0.05407 0.05811 0.06333 0.08202 Eigenvalues --- 0.08662 0.09285 0.11377 0.12097 0.12495 Eigenvalues --- 0.15030 0.16000 0.16012 0.16051 0.16126 Eigenvalues --- 0.19257 0.21694 0.22005 0.22631 0.23955 Eigenvalues --- 0.24241 0.31508 0.33494 0.33669 0.33686 Eigenvalues --- 0.33731 0.34217 0.35860 0.37233 0.37772 Eigenvalues --- 0.39862 0.40076 0.41328 0.43101 0.43586 Eigenvalues --- 0.45725 0.48615 0.50585 0.53339 0.65105 Eigenvalues --- 1.11155 RFO step: Lambda=-9.50641521D-04 EMin= 9.10077185D-03 Quartic linear search produced a step of -0.03204. Iteration 1 RMS(Cart)= 0.01334245 RMS(Int)= 0.00023961 Iteration 2 RMS(Cart)= 0.00021698 RMS(Int)= 0.00009378 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63107 0.00073 -0.00002 0.00145 0.00144 2.63251 R2 2.64753 0.00007 0.00019 -0.00230 -0.00211 2.64542 R3 2.05478 0.00051 0.00011 0.00065 0.00076 2.05554 R4 2.65496 0.00248 0.00010 0.01003 0.01013 2.66509 R5 2.06298 -0.00076 0.00017 -0.00381 -0.00364 2.05934 R6 2.64720 0.00201 0.00012 0.00629 0.00639 2.65359 R7 2.85513 -0.00330 -0.00164 -0.01760 -0.01921 2.83592 R8 2.66170 0.00067 -0.00009 0.00250 0.00240 2.66410 R9 2.83249 -0.00462 0.00022 -0.01777 -0.01759 2.81490 R10 2.63203 0.00016 -0.00001 0.00017 0.00015 2.63219 R11 2.05856 -0.00030 0.00012 -0.00182 -0.00169 2.05687 R12 2.05544 0.00056 0.00005 0.00127 0.00132 2.05675 R13 2.11049 -0.00176 0.00162 -0.01226 -0.01064 2.09985 R14 2.68555 0.00305 0.00048 0.00646 0.00697 2.69253 R15 2.09177 0.00137 -0.00056 0.01056 0.01000 2.10177 R16 2.10622 -0.00218 0.00030 -0.00958 -0.00928 2.09694 R17 3.39832 0.00769 -0.00019 0.01770 0.01749 3.41581 R18 2.11673 -0.00497 -0.00015 -0.02086 -0.02102 2.09572 R19 3.17871 0.00046 0.00014 0.00701 0.00716 3.18587 R20 2.76365 0.00187 0.00062 -0.00299 -0.00237 2.76128 A1 2.08918 0.00011 -0.00014 0.00147 0.00133 2.09051 A2 2.09975 -0.00021 0.00010 -0.00220 -0.00209 2.09766 A3 2.09426 0.00010 0.00003 0.00073 0.00076 2.09502 A4 2.10878 -0.00005 0.00040 -0.00178 -0.00138 2.10740 A5 2.08821 -0.00034 -0.00004 -0.00335 -0.00339 2.08482 A6 2.08619 0.00039 -0.00036 0.00512 0.00475 2.09095 A7 2.08643 -0.00055 -0.00041 -0.00141 -0.00184 2.08459 A8 2.02788 0.00079 0.00052 0.00672 0.00723 2.03511 A9 2.16882 -0.00023 -0.00011 -0.00527 -0.00535 2.16346 A10 2.08362 -0.00035 0.00011 -0.00110 -0.00098 2.08264 A11 2.14379 0.00080 0.00007 0.00136 0.00140 2.14519 A12 2.05573 -0.00046 -0.00018 -0.00029 -0.00044 2.05529 A13 2.10610 0.00053 0.00023 0.00067 0.00089 2.10699 A14 2.08736 -0.00009 -0.00027 0.00265 0.00239 2.08974 A15 2.08973 -0.00045 0.00003 -0.00332 -0.00328 2.08645 A16 2.09225 0.00031 -0.00020 0.00211 0.00190 2.09415 A17 2.09241 0.00008 0.00006 0.00102 0.00109 2.09349 A18 2.09852 -0.00039 0.00013 -0.00312 -0.00299 2.09553 A19 1.92145 0.00114 0.00137 0.03320 0.03451 1.95596 A20 2.00639 0.00123 0.00091 0.00827 0.00896 2.01535 A21 1.95775 -0.00229 0.00024 -0.05086 -0.05052 1.90723 A22 1.79268 -0.00115 -0.00154 0.00010 -0.00191 1.79078 A23 1.90337 0.00045 -0.00212 0.01081 0.00905 1.91243 A24 1.87324 0.00074 0.00073 0.00327 0.00373 1.87697 A25 1.92428 -0.00035 0.00041 -0.01018 -0.00973 1.91455 A26 1.99124 0.00038 -0.00033 0.00575 0.00537 1.99661 A27 1.89405 0.00124 -0.00002 0.01667 0.01670 1.91075 A28 1.89116 0.00028 -0.00068 0.00372 0.00306 1.89421 A29 1.85365 -0.00024 0.00029 -0.00142 -0.00112 1.85254 A30 1.90447 -0.00138 0.00038 -0.01526 -0.01491 1.88956 A31 2.08600 -0.00043 -0.00080 0.00088 0.00021 2.08621 A32 1.72890 -0.00167 0.00041 -0.01480 -0.01439 1.71451 A33 1.87437 -0.00062 -0.00157 0.00711 0.00554 1.87990 A34 1.92441 0.00016 0.00098 -0.00168 -0.00069 1.92372 D1 -0.00179 0.00004 -0.00020 0.00194 0.00174 -0.00005 D2 3.13760 0.00005 0.00023 -0.00141 -0.00117 3.13643 D3 3.14064 0.00003 -0.00012 0.00072 0.00059 3.14123 D4 -0.00316 0.00004 0.00030 -0.00262 -0.00232 -0.00548 D5 -0.00098 -0.00001 0.00027 -0.00535 -0.00509 -0.00606 D6 -3.13838 -0.00005 0.00045 -0.00625 -0.00580 3.13901 D7 3.13979 0.00000 0.00020 -0.00415 -0.00395 3.13584 D8 0.00239 -0.00004 0.00038 -0.00504 -0.00466 -0.00227 D9 0.00479 0.00000 0.00000 0.00552 0.00552 0.01032 D10 3.13543 0.00016 -0.00030 0.00962 0.00933 -3.13842 D11 -3.13460 -0.00001 -0.00042 0.00887 0.00845 -3.12615 D12 -0.00397 0.00015 -0.00073 0.01298 0.01226 0.00830 D13 -0.00499 -0.00007 0.00011 -0.00946 -0.00934 -0.01433 D14 -3.13746 0.00016 -0.00015 -0.00638 -0.00653 3.13920 D15 -3.13469 -0.00025 0.00044 -0.01400 -0.01353 3.13496 D16 0.01604 -0.00002 0.00018 -0.01092 -0.01072 0.00531 D17 0.96536 0.00006 0.00070 -0.01412 -0.01374 0.95162 D18 2.97921 0.00016 0.00029 0.01405 0.01438 2.99359 D19 -1.15749 0.00025 0.00228 -0.01667 -0.01412 -1.17162 D20 -2.18777 0.00023 0.00037 -0.00976 -0.00971 -2.19748 D21 -0.17392 0.00032 -0.00003 0.01840 0.01841 -0.15551 D22 1.97256 0.00042 0.00196 -0.01231 -0.01009 1.96247 D23 0.00230 0.00010 -0.00003 0.00612 0.00610 0.00840 D24 3.14155 0.00005 -0.00048 0.00641 0.00593 -3.13571 D25 3.13522 -0.00011 0.00022 0.00321 0.00344 3.13866 D26 -0.00872 -0.00016 -0.00023 0.00350 0.00327 -0.00544 D27 -2.50803 -0.00043 0.00060 -0.00808 -0.00747 -2.51550 D28 -0.37550 -0.00005 -0.00021 -0.00682 -0.00705 -0.38255 D29 1.75170 -0.00066 0.00004 -0.01031 -0.01024 1.74147 D30 0.64255 -0.00021 0.00035 -0.00504 -0.00470 0.63785 D31 2.77509 0.00017 -0.00047 -0.00379 -0.00428 2.77081 D32 -1.38090 -0.00044 -0.00022 -0.00728 -0.00746 -1.38836 D33 0.00071 -0.00006 -0.00016 0.00133 0.00117 0.00188 D34 3.13810 -0.00002 -0.00034 0.00223 0.00189 3.13999 D35 -3.13854 -0.00001 0.00029 0.00103 0.00133 -3.13721 D36 -0.00115 0.00003 0.00011 0.00194 0.00205 0.00090 D37 0.75632 0.00031 -0.00051 -0.00645 -0.00703 0.74929 D38 2.84313 0.00158 0.00059 0.03848 0.03905 2.88218 D39 -1.43473 0.00185 -0.00216 0.05190 0.04981 -1.38492 D40 0.75214 0.00001 0.00023 0.00982 0.01003 0.76216 D41 -1.24925 0.00073 -0.00050 0.01558 0.01506 -1.23419 D42 2.90275 0.00003 0.00003 0.00341 0.00342 2.90617 D43 0.90136 0.00075 -0.00070 0.00917 0.00846 0.90982 D44 -1.36932 -0.00083 0.00020 -0.00435 -0.00412 -1.37343 D45 2.91248 -0.00012 -0.00053 0.00141 0.00092 2.91340 D46 -0.99313 0.00118 0.00053 0.00180 0.00227 -0.99086 D47 0.96910 -0.00024 -0.00072 0.00229 0.00157 0.97067 Item Value Threshold Converged? Maximum Force 0.007692 0.000450 NO RMS Force 0.001344 0.000300 NO Maximum Displacement 0.079954 0.001800 NO RMS Displacement 0.013393 0.001200 NO Predicted change in Energy=-4.850143D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737283 -1.845490 0.235428 2 6 0 -3.350666 -1.770833 0.346553 3 6 0 -2.680799 -0.538651 0.198366 4 6 0 -3.424852 0.625687 -0.051687 5 6 0 -4.827124 0.537526 -0.167205 6 6 0 -5.477198 -0.686267 -0.026177 7 1 0 -0.718767 -1.300684 -0.358099 8 1 0 -5.244602 -2.800713 0.351027 9 1 0 -2.780350 -2.675720 0.555100 10 6 0 -1.186303 -0.565875 0.331983 11 6 0 -2.797946 1.966642 -0.218071 12 1 0 -5.409858 1.434990 -0.366447 13 1 0 -6.560453 -0.741801 -0.115944 14 1 0 -3.454824 2.744027 0.224096 15 8 0 -0.518690 0.646602 -0.006126 16 16 0 -1.153411 2.118364 0.516628 17 8 0 -1.313137 2.112119 1.969068 18 1 0 -2.719688 2.206852 -1.297918 19 1 0 -0.916000 -0.816002 1.381449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.436868 1.410303 0.000000 4 C 2.812761 2.430516 1.404217 0.000000 5 C 2.418461 2.787902 2.428685 1.409781 0.000000 6 C 1.399897 2.416060 2.809280 2.435979 1.392894 7 H 4.098482 2.764864 2.177135 3.335819 4.504892 8 H 1.087744 2.155845 3.422472 3.900498 3.403923 9 H 2.149665 1.089758 2.168924 3.418020 3.877623 10 C 3.775737 2.477217 1.500704 2.564785 3.836960 11 C 4.301052 3.820082 2.542369 1.489583 2.482443 12 H 3.402376 3.876331 3.414972 2.166632 1.088447 13 H 2.159987 3.402285 3.897663 3.421425 2.154933 14 H 4.765344 4.517722 3.372796 2.136427 2.627731 15 O 4.905649 3.740116 2.474138 2.906595 4.312824 16 S 5.351201 4.470203 3.081223 2.776781 4.057443 17 O 5.512981 4.675618 3.468785 3.279066 4.403534 18 H 4.779468 4.350219 3.127006 2.133174 2.916581 19 H 4.120122 2.812527 2.142690 3.229038 4.418965 6 7 8 9 10 6 C 0.000000 7 H 4.809402 0.000000 8 H 2.160386 4.820388 0.000000 9 H 3.401293 2.640981 2.475846 0.000000 10 C 4.307499 1.111192 4.632996 2.653716 0.000000 11 C 3.775333 3.875308 5.388662 4.706340 3.051819 12 H 2.149430 5.430498 4.299216 4.966035 4.725429 13 H 1.088386 5.873354 2.487698 4.298782 5.395653 14 H 3.989931 4.917789 5.827827 5.471576 4.014135 15 O 5.134563 1.988928 5.860528 4.058066 1.424825 16 S 5.182251 3.555834 6.400203 5.062771 2.690784 17 O 5.399201 4.173273 6.496953 5.203405 3.141304 18 H 4.194201 4.146053 5.845504 5.222726 3.563125 19 H 4.775224 1.816547 4.872129 2.759928 1.112208 11 12 13 14 15 11 C 0.000000 12 H 2.669598 0.000000 13 H 4.637085 2.474882 0.000000 14 H 1.109652 2.425794 4.680979 0.000000 15 O 2.642430 4.967385 6.200212 3.615672 0.000000 16 S 1.807567 4.400473 6.149536 2.402818 1.685891 17 O 2.647527 4.764059 6.326647 2.833913 2.584623 18 H 1.109006 2.949648 4.984285 1.773558 2.991237 19 H 3.720658 5.321359 5.840166 4.523152 2.054855 16 17 18 19 16 S 0.000000 17 O 1.461209 0.000000 18 H 2.398673 3.558168 0.000000 19 H 3.068352 3.012791 4.423793 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 3.064840 0.512452 0.288223 2 6 0 1.930129 1.313588 0.182196 3 6 0 0.669261 0.744963 -0.093181 4 6 0 0.558790 -0.646168 -0.249308 5 6 0 1.714563 -1.446652 -0.144922 6 6 0 2.955876 -0.873041 0.120152 7 1 0 -0.304012 2.503373 -0.930230 8 1 0 4.032928 0.960675 0.500563 9 1 0 2.020225 2.390990 0.318798 10 6 0 -0.488984 1.694122 -0.191551 11 6 0 -0.733647 -1.328049 -0.538272 12 1 0 1.637425 -2.525104 -0.270261 13 1 0 3.841008 -1.501331 0.200008 14 1 0 -0.765108 -2.306659 -0.016104 15 8 0 -1.710456 1.124488 -0.653772 16 16 0 -2.199328 -0.379574 -0.069794 17 8 0 -2.266527 -0.357166 1.389697 18 1 0 -0.798024 -1.554605 -1.621980 19 1 0 -0.684286 2.139958 0.808495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1462361 0.7345150 0.6121939 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 342.8750396971 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000533 -0.000145 0.000255 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776472956756E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-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 0.000892946 -0.000224802 0.000020356 2 6 0.000487268 0.002373794 -0.000016788 3 6 -0.004279985 -0.002027061 -0.002798827 4 6 0.000132009 -0.001956401 0.000443249 5 6 0.000217008 -0.000830901 0.000312987 6 6 -0.000217933 0.000765828 -0.000088935 7 1 -0.000067949 0.000549315 -0.000118867 8 1 -0.000098020 -0.000339800 0.000080847 9 1 0.000266095 0.000287204 -0.000241858 10 6 0.000740861 0.000026780 0.003939148 11 6 -0.005820112 -0.000325151 -0.001488789 12 1 0.000041870 0.000196353 0.000050794 13 1 -0.000312185 0.000026719 -0.000035151 14 1 0.000175242 0.001473048 -0.000267349 15 8 -0.000179226 0.000823143 -0.001760856 16 16 0.006185861 -0.000452001 -0.000010765 17 8 -0.000733881 -0.000390596 0.002063352 18 1 0.000705688 0.000338965 -0.000387103 19 1 0.001864444 -0.000314435 0.000304555 ------------------------------------------------------------------- Cartesian Forces: Max 0.006185861 RMS 0.001619506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005240027 RMS 0.000853619 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 DE= -3.32D-04 DEPred=-4.85D-04 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.0363D+00 3.5332D-01 Trust test= 6.85D-01 RLast= 1.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00893 0.01298 0.01832 0.02001 0.02013 Eigenvalues --- 0.02123 0.02155 0.02191 0.02283 0.02404 Eigenvalues --- 0.04130 0.05675 0.06013 0.06554 0.08300 Eigenvalues --- 0.08609 0.09478 0.10874 0.11985 0.12652 Eigenvalues --- 0.15149 0.16000 0.16019 0.16078 0.16126 Eigenvalues --- 0.19220 0.21969 0.22015 0.22630 0.24118 Eigenvalues --- 0.24385 0.32609 0.32780 0.33607 0.33686 Eigenvalues --- 0.33701 0.34123 0.34414 0.37266 0.38121 Eigenvalues --- 0.40026 0.40290 0.41248 0.43149 0.43242 Eigenvalues --- 0.46514 0.48668 0.50917 0.53464 0.63168 Eigenvalues --- 1.09748 RFO step: Lambda=-2.07893294D-04 EMin= 8.93355426D-03 Quartic linear search produced a step of -0.23365. Iteration 1 RMS(Cart)= 0.00650104 RMS(Int)= 0.00005119 Iteration 2 RMS(Cart)= 0.00005023 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00035 -0.00034 0.00068 0.00034 2.63285 R2 2.64542 0.00051 0.00049 0.00029 0.00079 2.64621 R3 2.05554 0.00035 -0.00018 0.00102 0.00084 2.05638 R4 2.66509 -0.00267 -0.00237 -0.00178 -0.00415 2.66093 R5 2.05934 -0.00015 0.00085 -0.00166 -0.00081 2.05854 R6 2.65359 -0.00059 -0.00149 0.00034 -0.00115 2.65244 R7 2.83592 0.00305 0.00449 0.00255 0.00703 2.84295 R8 2.66410 -0.00017 -0.00056 0.00034 -0.00022 2.66388 R9 2.81490 0.00160 0.00411 -0.00275 0.00138 2.81628 R10 2.63219 -0.00037 -0.00004 0.00024 0.00021 2.63240 R11 2.05687 0.00013 0.00040 -0.00050 -0.00010 2.05676 R12 2.05675 0.00031 -0.00031 0.00113 0.00082 2.05757 R13 2.09985 -0.00032 0.00249 -0.00490 -0.00241 2.09743 R14 2.69253 0.00027 -0.00163 0.00287 0.00123 2.69375 R15 2.10177 0.00081 -0.00234 0.00426 0.00192 2.10369 R16 2.09694 0.00082 0.00217 -0.00198 0.00019 2.09713 R17 3.41581 0.00524 -0.00409 0.01191 0.00784 3.42364 R18 2.09572 0.00050 0.00491 -0.00460 0.00031 2.09602 R19 3.18587 -0.00097 -0.00167 0.00188 0.00020 3.18607 R20 2.76128 0.00213 0.00055 0.00159 0.00214 2.76343 A1 2.09051 -0.00022 -0.00031 -0.00026 -0.00058 2.08994 A2 2.09766 0.00003 0.00049 -0.00080 -0.00031 2.09735 A3 2.09502 0.00019 -0.00018 0.00107 0.00089 2.09590 A4 2.10740 0.00054 0.00032 -0.00040 -0.00008 2.10732 A5 2.08482 0.00012 0.00079 0.00029 0.00108 2.08590 A6 2.09095 -0.00066 -0.00111 0.00012 -0.00099 2.08996 A7 2.08459 0.00028 0.00043 0.00189 0.00233 2.08691 A8 2.03511 -0.00049 -0.00169 -0.00020 -0.00188 2.03324 A9 2.16346 0.00021 0.00125 -0.00174 -0.00055 2.16292 A10 2.08264 -0.00013 0.00023 -0.00195 -0.00172 2.08092 A11 2.14519 -0.00005 -0.00033 0.00183 0.00149 2.14668 A12 2.05529 0.00018 0.00010 0.00011 0.00022 2.05551 A13 2.10699 0.00010 -0.00021 0.00099 0.00078 2.10777 A14 2.08974 -0.00019 -0.00056 -0.00028 -0.00084 2.08891 A15 2.08645 0.00010 0.00077 -0.00071 0.00006 2.08651 A16 2.09415 -0.00057 -0.00044 -0.00028 -0.00072 2.09343 A17 2.09349 0.00033 -0.00025 0.00110 0.00084 2.09434 A18 2.09553 0.00024 0.00070 -0.00082 -0.00012 2.09541 A19 1.95596 -0.00065 -0.00806 -0.00097 -0.00906 1.94690 A20 2.01535 0.00021 -0.00209 -0.00306 -0.00521 2.01014 A21 1.90723 0.00207 0.01180 0.01220 0.02400 1.93123 A22 1.79078 -0.00060 0.00045 -0.00613 -0.00564 1.78514 A23 1.91243 -0.00048 -0.00212 -0.00157 -0.00376 1.90867 A24 1.87697 -0.00078 -0.00087 -0.00168 -0.00251 1.87446 A25 1.91455 0.00106 0.00227 0.00334 0.00561 1.92016 A26 1.99661 -0.00074 -0.00126 0.00091 -0.00035 1.99627 A27 1.91075 0.00066 -0.00390 0.00824 0.00431 1.91506 A28 1.89421 -0.00004 -0.00071 0.00234 0.00161 1.89583 A29 1.85254 -0.00031 0.00026 -0.00302 -0.00278 1.84975 A30 1.88956 -0.00062 0.00348 -0.01235 -0.00885 1.88071 A31 2.08621 -0.00036 -0.00005 -0.00301 -0.00317 2.08304 A32 1.71451 0.00020 0.00336 -0.00596 -0.00262 1.71189 A33 1.87990 -0.00047 -0.00129 0.00311 0.00182 1.88172 A34 1.92372 0.00011 0.00016 -0.00141 -0.00125 1.92246 D1 -0.00005 -0.00008 -0.00041 -0.00185 -0.00225 -0.00230 D2 3.13643 -0.00006 0.00027 -0.00087 -0.00059 3.13584 D3 3.14123 0.00001 -0.00014 0.00008 -0.00006 3.14117 D4 -0.00548 0.00003 0.00054 0.00106 0.00160 -0.00388 D5 -0.00606 0.00009 0.00119 0.00075 0.00194 -0.00413 D6 3.13901 0.00006 0.00136 -0.00014 0.00122 3.14022 D7 3.13584 0.00001 0.00092 -0.00117 -0.00025 3.13559 D8 -0.00227 -0.00002 0.00109 -0.00206 -0.00097 -0.00324 D9 0.01032 -0.00004 -0.00129 0.00199 0.00070 0.01102 D10 -3.13842 -0.00033 -0.00218 -0.00583 -0.00801 3.13675 D11 -3.12615 -0.00006 -0.00198 0.00101 -0.00097 -3.12711 D12 0.00830 -0.00035 -0.00287 -0.00681 -0.00968 -0.00138 D13 -0.01433 0.00014 0.00218 -0.00100 0.00118 -0.01316 D14 3.13920 0.00009 0.00153 0.00033 0.00186 3.14106 D15 3.13496 0.00045 0.00316 0.00741 0.01058 -3.13765 D16 0.00531 0.00041 0.00251 0.00875 0.01126 0.01657 D17 0.95162 0.00061 0.00321 -0.00087 0.00239 0.95400 D18 2.99359 -0.00051 -0.00336 -0.01174 -0.01510 2.97849 D19 -1.17162 0.00021 0.00330 -0.00668 -0.00342 -1.17504 D20 -2.19748 0.00030 0.00227 -0.00905 -0.00673 -2.20421 D21 -0.15551 -0.00082 -0.00430 -0.01993 -0.02421 -0.17973 D22 1.96247 -0.00009 0.00236 -0.01487 -0.01254 1.94993 D23 0.00840 -0.00013 -0.00143 -0.00009 -0.00151 0.00688 D24 -3.13571 -0.00010 -0.00139 -0.00038 -0.00176 -3.13747 D25 3.13866 -0.00009 -0.00080 -0.00134 -0.00215 3.13651 D26 -0.00544 -0.00006 -0.00077 -0.00163 -0.00240 -0.00784 D27 -2.51550 0.00028 0.00175 -0.00551 -0.00377 -2.51927 D28 -0.38255 0.00050 0.00165 0.00074 0.00240 -0.38015 D29 1.74147 -0.00033 0.00239 -0.00848 -0.00612 1.73535 D30 0.63785 0.00023 0.00110 -0.00418 -0.00308 0.63477 D31 2.77081 0.00046 0.00100 0.00207 0.00308 2.77389 D32 -1.38836 -0.00037 0.00174 -0.00715 -0.00543 -1.39379 D33 0.00188 0.00001 -0.00027 0.00021 -0.00006 0.00181 D34 3.13999 0.00004 -0.00044 0.00110 0.00066 3.14065 D35 -3.13721 -0.00002 -0.00031 0.00050 0.00019 -3.13702 D36 0.00090 0.00001 -0.00048 0.00139 0.00091 0.00181 D37 0.74929 0.00126 0.00164 0.02383 0.02544 0.77474 D38 2.88218 0.00015 -0.00912 0.01658 0.00747 2.88965 D39 -1.38492 -0.00097 -0.01164 0.01135 -0.00027 -1.38519 D40 0.76216 -0.00002 -0.00234 -0.00003 -0.00239 0.75978 D41 -1.23419 -0.00008 -0.00352 0.00304 -0.00047 -1.23466 D42 2.90617 0.00081 -0.00080 0.00671 0.00590 2.91207 D43 0.90982 0.00075 -0.00198 0.00979 0.00781 0.91763 D44 -1.37343 0.00009 0.00096 -0.00207 -0.00113 -1.37456 D45 2.91340 0.00003 -0.00021 0.00101 0.00079 2.91418 D46 -0.99086 -0.00057 -0.00053 -0.01209 -0.01260 -1.00346 D47 0.97067 -0.00096 -0.00037 -0.01180 -0.01216 0.95851 Item Value Threshold Converged? Maximum Force 0.005240 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.031251 0.001800 NO RMS Displacement 0.006502 0.001200 NO Predicted change in Energy=-1.387708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.738591 -1.847445 0.231125 2 6 0 -3.351960 -1.770923 0.343051 3 6 0 -2.684925 -0.539479 0.196862 4 6 0 -3.427600 0.625409 -0.051306 5 6 0 -4.829812 0.536479 -0.165511 6 6 0 -5.479819 -0.687749 -0.026887 7 1 0 -0.723958 -1.301822 -0.346521 8 1 0 -5.244502 -2.804081 0.345386 9 1 0 -2.779541 -2.674523 0.549177 10 6 0 -1.187804 -0.565668 0.342560 11 6 0 -2.801018 1.967294 -0.217948 12 1 0 -5.412661 1.434470 -0.361723 13 1 0 -6.563541 -0.743037 -0.116421 14 1 0 -3.455209 2.749111 0.220622 15 8 0 -0.522724 0.643824 -0.013489 16 16 0 -1.150038 2.117624 0.512790 17 8 0 -1.302107 2.109792 1.967183 18 1 0 -2.716680 2.209664 -1.297020 19 1 0 -0.899463 -0.808167 1.390091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393244 0.000000 3 C 2.435055 1.408106 0.000000 4 C 2.813090 2.429742 1.403609 0.000000 5 C 2.418416 2.786895 2.426838 1.409663 0.000000 6 C 1.400315 2.416175 2.807754 2.436511 1.393004 7 H 4.092513 2.757166 2.172976 3.333325 4.502239 8 H 1.088188 2.156185 3.420806 3.901269 3.404750 9 H 2.150138 1.089332 2.165985 3.416155 3.876200 10 C 3.776700 2.477138 1.504422 2.567193 3.838892 11 C 4.302103 3.820016 2.543513 1.490312 2.483141 12 H 3.402470 3.875273 3.413068 2.165965 1.088393 13 H 2.161237 3.403221 3.896568 3.422136 2.155316 14 H 4.772369 4.522871 3.377681 2.141219 2.633320 15 O 4.903040 3.736670 2.473776 2.905181 4.311107 16 S 5.355261 4.471920 3.084783 2.780683 4.062124 17 O 5.521145 4.679706 3.473450 3.285637 4.412301 18 H 4.783668 4.351837 3.128974 2.137071 2.923215 19 H 4.142729 2.835125 2.164223 3.244109 4.435720 6 7 8 9 10 6 C 0.000000 7 H 4.805982 0.000000 8 H 2.161670 4.813610 0.000000 9 H 3.401561 2.629070 2.476761 0.000000 10 C 4.309616 1.109914 4.633282 2.650206 0.000000 11 C 3.776471 3.875285 5.390174 4.704828 3.054918 12 H 2.149521 5.428763 4.300417 4.964562 4.727154 13 H 1.088819 5.870768 2.490187 4.300269 5.398210 14 H 3.996538 4.918480 5.835673 5.475425 4.017929 15 O 5.132841 1.984174 5.857647 4.052314 1.425473 16 S 5.187328 3.551419 6.404361 5.061747 2.688951 17 O 5.408865 4.162522 6.505294 5.204155 3.132179 18 H 4.200378 4.147882 5.850215 5.221846 3.567653 19 H 4.796038 1.813923 4.894327 2.779409 1.113223 11 12 13 14 15 11 C 0.000000 12 H 2.669317 0.000000 13 H 4.638187 2.475123 0.000000 14 H 1.109751 2.428792 4.687262 0.000000 15 O 2.642726 4.965670 6.198827 3.617528 0.000000 16 S 1.811715 4.404705 6.155103 2.407893 1.685995 17 O 2.653645 4.772475 6.337407 2.845180 2.584484 18 H 1.109167 2.957029 4.991052 1.771910 2.985422 19 H 3.728925 5.335469 5.861365 4.533621 2.054324 16 17 18 19 16 S 0.000000 17 O 1.462342 0.000000 18 H 2.395464 3.558933 0.000000 19 H 3.064751 3.001607 4.430591 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 3.066536 0.515707 0.284245 2 6 0 1.929788 1.314182 0.177618 3 6 0 0.671819 0.742876 -0.094201 4 6 0 0.560992 -0.648074 -0.246171 5 6 0 1.717785 -1.446526 -0.139132 6 6 0 2.959115 -0.871073 0.122428 7 1 0 -0.303924 2.499503 -0.921249 8 1 0 4.034176 0.967094 0.494184 9 1 0 2.016774 2.391994 0.309526 10 6 0 -0.491627 1.692534 -0.182685 11 6 0 -0.731110 -1.332650 -0.534020 12 1 0 1.641016 -2.525513 -0.259519 13 1 0 3.845026 -1.498841 0.203642 14 1 0 -0.765939 -2.312475 -0.014139 15 8 0 -1.706384 1.120247 -0.661044 16 16 0 -2.201254 -0.379998 -0.072023 17 8 0 -2.273572 -0.348922 1.388199 18 1 0 -0.801508 -1.559132 -1.617534 19 1 0 -0.705700 2.144886 0.811708 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481398 0.7333948 0.6113993 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 342.7918759027 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001182 0.000321 -0.000175 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778243443494E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.000330917 -0.000062724 0.000051371 2 6 -0.000289218 0.001164913 -0.000139160 3 6 -0.000251179 -0.001048674 -0.000208587 4 6 0.000083574 -0.000595894 0.000153621 5 6 0.000159301 -0.000581034 0.000138350 6 6 -0.000045338 0.000251926 -0.000072839 7 1 0.000472395 -0.000446892 -0.000427669 8 1 -0.000035656 -0.000067319 -0.000006087 9 1 0.000230962 -0.000071103 -0.000104517 10 6 -0.000140730 0.000631202 0.002275838 11 6 -0.004332496 -0.000240773 -0.001003073 12 1 -0.000032982 0.000212449 0.000025256 13 1 -0.000034938 -0.000015478 0.000032747 14 1 0.000294438 0.000825712 -0.000094272 15 8 -0.000232729 0.001149966 -0.001284403 16 16 0.004606533 -0.000671820 0.000620989 17 8 -0.000701610 -0.000362367 0.000935958 18 1 0.000276384 -0.000087726 -0.000392673 19 1 -0.000357628 0.000015634 -0.000500851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004606533 RMS 0.001006656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612870 RMS 0.000477416 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.77D-04 DEPred=-1.39D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 4.0363D+00 1.8386D-01 Trust test= 1.28D+00 RLast= 6.13D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00783 0.01275 0.01807 0.02001 0.02016 Eigenvalues --- 0.02122 0.02152 0.02191 0.02281 0.02335 Eigenvalues --- 0.03904 0.05123 0.05763 0.06744 0.08236 Eigenvalues --- 0.09243 0.09523 0.11057 0.11783 0.12774 Eigenvalues --- 0.15439 0.16000 0.16010 0.16046 0.16171 Eigenvalues --- 0.19412 0.21881 0.22001 0.22613 0.24022 Eigenvalues --- 0.24457 0.32718 0.33561 0.33685 0.33687 Eigenvalues --- 0.33838 0.34271 0.35384 0.37276 0.38328 Eigenvalues --- 0.39981 0.40393 0.41393 0.42960 0.43293 Eigenvalues --- 0.45784 0.48597 0.50782 0.53593 0.55486 Eigenvalues --- 1.05100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-4.21137275D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39076 -0.39076 Iteration 1 RMS(Cart)= 0.00839921 RMS(Int)= 0.00006240 Iteration 2 RMS(Cart)= 0.00006842 RMS(Int)= 0.00002724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63285 -0.00023 0.00013 -0.00039 -0.00025 2.63260 R2 2.64621 -0.00001 0.00031 -0.00068 -0.00036 2.64585 R3 2.05638 0.00008 0.00033 0.00022 0.00055 2.05693 R4 2.66093 -0.00091 -0.00162 -0.00081 -0.00244 2.65850 R5 2.05854 0.00016 -0.00031 0.00016 -0.00016 2.05838 R6 2.65244 -0.00002 -0.00045 0.00116 0.00071 2.65314 R7 2.84295 0.00023 0.00275 -0.00018 0.00255 2.84549 R8 2.66388 -0.00011 -0.00009 0.00014 0.00005 2.66393 R9 2.81628 0.00042 0.00054 -0.00125 -0.00068 2.81560 R10 2.63240 -0.00024 0.00008 -0.00045 -0.00036 2.63204 R11 2.05676 0.00019 -0.00004 0.00047 0.00043 2.05719 R12 2.05757 0.00003 0.00032 0.00017 0.00049 2.05806 R13 2.09743 0.00076 -0.00094 0.00076 -0.00018 2.09726 R14 2.69375 0.00035 0.00048 0.00156 0.00202 2.69577 R15 2.10369 -0.00057 0.00075 -0.00043 0.00032 2.10401 R16 2.09713 0.00037 0.00007 -0.00044 -0.00037 2.09675 R17 3.42364 0.00361 0.00306 0.00806 0.01115 3.43479 R18 2.09602 0.00038 0.00012 -0.00187 -0.00175 2.09427 R19 3.18607 -0.00100 0.00008 0.00025 0.00032 3.18639 R20 2.76343 0.00101 0.00084 0.00225 0.00308 2.76651 A1 2.08994 -0.00008 -0.00022 -0.00019 -0.00042 2.08952 A2 2.09735 0.00004 -0.00012 -0.00007 -0.00019 2.09715 A3 2.09590 0.00004 0.00035 0.00027 0.00061 2.09651 A4 2.10732 0.00037 -0.00003 0.00112 0.00107 2.10840 A5 2.08590 -0.00002 0.00042 -0.00017 0.00026 2.08616 A6 2.08996 -0.00035 -0.00039 -0.00095 -0.00133 2.08862 A7 2.08691 -0.00016 0.00091 -0.00071 0.00021 2.08712 A8 2.03324 -0.00010 -0.00073 0.00156 0.00087 2.03411 A9 2.16292 0.00026 -0.00021 -0.00088 -0.00119 2.16172 A10 2.08092 -0.00002 -0.00067 -0.00068 -0.00135 2.07957 A11 2.14668 -0.00001 0.00058 0.00077 0.00131 2.14799 A12 2.05551 0.00003 0.00009 -0.00010 0.00002 2.05554 A13 2.10777 0.00010 0.00030 0.00091 0.00120 2.10897 A14 2.08891 -0.00014 -0.00033 -0.00067 -0.00099 2.08791 A15 2.08651 0.00004 0.00002 -0.00024 -0.00021 2.08630 A16 2.09343 -0.00022 -0.00028 -0.00040 -0.00067 2.09276 A17 2.09434 0.00009 0.00033 0.00030 0.00062 2.09496 A18 2.09541 0.00013 -0.00005 0.00010 0.00005 2.09546 A19 1.94690 -0.00008 -0.00354 0.00426 0.00072 1.94763 A20 2.01014 0.00051 -0.00204 -0.00040 -0.00260 2.00753 A21 1.93123 -0.00021 0.00938 -0.00636 0.00304 1.93427 A22 1.78514 -0.00032 -0.00220 -0.00198 -0.00418 1.78096 A23 1.90867 0.00002 -0.00147 0.00126 -0.00021 1.90846 A24 1.87446 0.00007 -0.00098 0.00377 0.00282 1.87728 A25 1.92016 0.00076 0.00219 0.00568 0.00787 1.92803 A26 1.99627 -0.00076 -0.00013 -0.00181 -0.00196 1.99430 A27 1.91506 0.00027 0.00168 0.00270 0.00436 1.91942 A28 1.89583 -0.00007 0.00063 -0.00171 -0.00109 1.89474 A29 1.84975 -0.00013 -0.00109 -0.00011 -0.00124 1.84852 A30 1.88071 -0.00005 -0.00346 -0.00487 -0.00832 1.87239 A31 2.08304 -0.00048 -0.00124 -0.00626 -0.00763 2.07541 A32 1.71189 0.00026 -0.00102 -0.00136 -0.00244 1.70945 A33 1.88172 -0.00086 0.00071 -0.00478 -0.00408 1.87764 A34 1.92246 0.00019 -0.00049 -0.00022 -0.00071 1.92175 D1 -0.00230 -0.00002 -0.00088 -0.00029 -0.00117 -0.00347 D2 3.13584 -0.00002 -0.00023 0.00072 0.00048 3.13632 D3 3.14117 0.00001 -0.00002 0.00005 0.00003 3.14120 D4 -0.00388 0.00001 0.00062 0.00106 0.00168 -0.00220 D5 -0.00413 0.00006 0.00076 0.00172 0.00247 -0.00165 D6 3.14022 0.00005 0.00048 0.00091 0.00139 -3.14157 D7 3.13559 0.00003 -0.00010 0.00138 0.00128 3.13687 D8 -0.00324 0.00002 -0.00038 0.00057 0.00019 -0.00305 D9 0.01102 -0.00007 0.00027 -0.00253 -0.00225 0.00877 D10 3.13675 -0.00016 -0.00313 -0.00541 -0.00854 3.12821 D11 -3.12711 -0.00008 -0.00038 -0.00353 -0.00391 -3.13102 D12 -0.00138 -0.00017 -0.00378 -0.00641 -0.01020 -0.01158 D13 -0.01316 0.00013 0.00046 0.00386 0.00432 -0.00884 D14 3.14106 0.00011 0.00073 0.00542 0.00614 -3.13599 D15 -3.13765 0.00023 0.00413 0.00695 0.01108 -3.12657 D16 0.01657 0.00021 0.00440 0.00850 0.01290 0.02947 D17 0.95400 0.00002 0.00093 -0.01407 -0.01314 0.94086 D18 2.97849 -0.00011 -0.00590 -0.01385 -0.01975 2.95874 D19 -1.17504 0.00020 -0.00134 -0.01416 -0.01552 -1.19056 D20 -2.20421 -0.00008 -0.00263 -0.01709 -0.01971 -2.22392 D21 -0.17973 -0.00021 -0.00946 -0.01687 -0.02632 -0.20604 D22 1.94993 0.00009 -0.00490 -0.01718 -0.02209 1.92784 D23 0.00688 -0.00009 -0.00059 -0.00246 -0.00305 0.00383 D24 -3.13747 -0.00007 -0.00069 -0.00219 -0.00288 -3.14035 D25 3.13651 -0.00007 -0.00084 -0.00393 -0.00477 3.13174 D26 -0.00784 -0.00006 -0.00094 -0.00366 -0.00460 -0.01244 D27 -2.51927 0.00028 -0.00147 -0.00151 -0.00297 -2.52225 D28 -0.38015 0.00022 0.00094 -0.00068 0.00026 -0.37990 D29 1.73535 -0.00016 -0.00239 -0.00624 -0.00865 1.72670 D30 0.63477 0.00026 -0.00120 0.00003 -0.00117 0.63361 D31 2.77389 0.00020 0.00120 0.00085 0.00206 2.77595 D32 -1.39379 -0.00018 -0.00212 -0.00470 -0.00685 -1.40064 D33 0.00181 0.00000 -0.00002 -0.00034 -0.00036 0.00145 D34 3.14065 0.00001 0.00026 0.00046 0.00072 3.14137 D35 -3.13702 -0.00002 0.00007 -0.00061 -0.00053 -3.13755 D36 0.00181 -0.00001 0.00036 0.00020 0.00055 0.00236 D37 0.77474 0.00036 0.00994 0.01753 0.02743 0.80217 D38 2.88965 0.00032 0.00292 0.02120 0.02411 2.91375 D39 -1.38519 0.00023 -0.00011 0.02318 0.02308 -1.36211 D40 0.75978 0.00011 -0.00093 0.00211 0.00117 0.76095 D41 -1.23466 0.00005 -0.00018 0.00435 0.00417 -1.23049 D42 2.91207 0.00051 0.00230 0.00693 0.00922 2.92129 D43 0.91763 0.00045 0.00305 0.00917 0.01222 0.92985 D44 -1.37456 0.00030 -0.00044 0.00344 0.00299 -1.37158 D45 2.91418 0.00024 0.00031 0.00568 0.00599 2.92017 D46 -1.00346 -0.00004 -0.00492 -0.00945 -0.01433 -1.01779 D47 0.95851 -0.00081 -0.00475 -0.01543 -0.02017 0.93834 Item Value Threshold Converged? Maximum Force 0.003613 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.038346 0.001800 NO RMS Displacement 0.008414 0.001200 NO Predicted change in Energy=-6.552526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.738909 -1.849028 0.226018 2 6 0 -3.352367 -1.771194 0.336493 3 6 0 -2.686390 -0.540101 0.195018 4 6 0 -3.429343 0.625710 -0.050079 5 6 0 -4.831834 0.535709 -0.160310 6 6 0 -5.481485 -0.688833 -0.024725 7 1 0 -0.719700 -1.307786 -0.326229 8 1 0 -5.243393 -2.807138 0.336969 9 1 0 -2.778189 -2.674950 0.536513 10 6 0 -1.188817 -0.563398 0.350170 11 6 0 -2.804285 1.967549 -0.219548 12 1 0 -5.415446 1.434577 -0.351432 13 1 0 -6.565663 -0.743828 -0.112023 14 1 0 -3.452435 2.755391 0.216705 15 8 0 -0.524335 0.641405 -0.026573 16 16 0 -1.144786 2.115688 0.506980 17 8 0 -1.296547 2.100517 1.962986 18 1 0 -2.714695 2.210077 -1.297207 19 1 0 -0.903331 -0.789597 1.402298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393112 0.000000 3 C 2.434560 1.406816 0.000000 4 C 2.813453 2.429097 1.403982 0.000000 5 C 2.417614 2.785218 2.426222 1.409692 0.000000 6 C 1.400123 2.415601 2.807661 2.437201 1.392814 7 H 4.092916 2.754067 2.174606 3.340185 4.509507 8 H 1.088480 2.156190 3.420215 3.901926 3.404599 9 H 2.150110 1.089248 2.163937 3.415032 3.874448 10 C 3.777752 2.477884 1.505769 2.567905 3.839297 11 C 4.302041 3.819395 2.544420 1.489950 2.482868 12 H 3.401942 3.873822 3.412580 2.165567 1.088619 13 H 2.161659 3.403221 3.896734 3.422860 2.155391 14 H 4.780772 4.529276 3.383425 2.146450 2.640430 15 O 4.901907 3.734999 2.473771 2.905146 4.310871 16 S 5.358697 4.473292 3.086597 2.783802 4.066440 17 O 5.519585 4.675684 3.468463 3.282728 4.410812 18 H 4.784766 4.350416 3.129059 2.139221 2.928877 19 H 4.149420 2.845567 2.167735 3.239326 4.430724 6 7 8 9 10 6 C 0.000000 7 H 4.811300 0.000000 8 H 2.162112 4.811620 0.000000 9 H 3.401096 2.617411 2.476796 0.000000 10 C 4.310832 1.109820 4.634018 2.649430 0.000000 11 C 3.776469 3.883902 5.390417 4.703733 3.056142 12 H 2.149410 5.437943 4.300655 4.963041 4.727424 13 H 1.089076 5.877008 2.491433 4.300556 5.399689 14 H 4.004748 4.926666 5.844974 5.481377 4.019471 15 O 5.132530 1.981743 5.856118 4.049090 1.426542 16 S 5.191821 3.548959 6.407940 5.061531 2.684033 17 O 5.407880 4.146057 6.504352 5.199535 3.115963 18 H 4.204523 4.159106 5.851263 5.218241 3.568517 19 H 4.796461 1.813849 4.903217 2.796289 1.113392 11 12 13 14 15 11 C 0.000000 12 H 2.668261 0.000000 13 H 4.638005 2.475028 0.000000 14 H 1.109554 2.433257 4.695187 0.000000 15 O 2.644631 4.965644 6.198695 3.619654 0.000000 16 S 1.817615 4.409005 6.160025 2.412204 1.686165 17 O 2.656014 4.771304 6.337156 2.850652 2.585278 18 H 1.108240 2.964784 4.996015 1.770186 2.978745 19 H 3.721003 5.327447 5.861507 4.524434 2.057444 16 17 18 19 16 S 0.000000 17 O 1.463973 0.000000 18 H 2.393453 3.556966 0.000000 19 H 3.049685 2.970142 4.423393 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 3.067350 0.519256 0.278038 2 6 0 1.928866 1.315002 0.171261 3 6 0 0.671758 0.742015 -0.094254 4 6 0 0.561854 -0.649734 -0.242991 5 6 0 1.720184 -1.445640 -0.133281 6 6 0 2.961367 -0.868301 0.123769 7 1 0 -0.311382 2.506807 -0.899148 8 1 0 4.034872 0.973708 0.483377 9 1 0 2.014107 2.393637 0.296733 10 6 0 -0.496449 1.688881 -0.172205 11 6 0 -0.728078 -1.337171 -0.531876 12 1 0 1.644093 -2.525477 -0.248415 13 1 0 3.848087 -1.495208 0.206250 14 1 0 -0.769088 -2.318260 -0.015259 15 8 0 -1.704885 1.116603 -0.669398 16 16 0 -2.203657 -0.379877 -0.073641 17 8 0 -2.270250 -0.342754 1.388345 18 1 0 -0.803790 -1.560582 -1.614720 19 1 0 -0.718424 2.126778 0.827103 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1503480 0.7330339 0.6112846 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 342.7855596761 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000751 -0.000070 -0.000330 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779178654666E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-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 -0.000061318 -0.000257390 0.000121878 2 6 -0.000149894 0.000313182 -0.000148761 3 6 0.001004214 0.000085727 0.000308347 4 6 -0.000166018 -0.000339541 0.000100212 5 6 0.000285282 0.000031713 -0.000031564 6 6 -0.000224532 0.000010069 -0.000110545 7 1 0.000353006 -0.000732637 -0.000350408 8 1 0.000007774 0.000080243 -0.000050343 9 1 0.000180511 -0.000247859 0.000012758 10 6 -0.000293724 0.000759626 0.001304363 11 6 -0.001803182 0.000288893 -0.000227967 12 1 -0.000014760 0.000144800 0.000017168 13 1 0.000106530 -0.000028175 0.000078029 14 1 0.000201227 0.000193471 0.000065795 15 8 -0.000632563 0.000916213 -0.000593368 16 16 0.002260409 -0.000814287 0.001447328 17 8 -0.000235168 -0.000283766 -0.000347146 18 1 -0.000153955 -0.000316491 -0.000879715 19 1 -0.000663838 0.000196209 -0.000716058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002260409 RMS 0.000592398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748301 RMS 0.000306792 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -9.35D-05 DEPred=-6.55D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 4.0363D+00 2.3912D-01 Trust test= 1.43D+00 RLast= 7.97D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00546 0.01265 0.01774 0.02002 0.02015 Eigenvalues --- 0.02123 0.02147 0.02178 0.02207 0.02290 Eigenvalues --- 0.03564 0.04900 0.05807 0.06829 0.08270 Eigenvalues --- 0.09374 0.09610 0.11573 0.12116 0.12964 Eigenvalues --- 0.15238 0.16000 0.16012 0.16085 0.16143 Eigenvalues --- 0.18995 0.21818 0.22008 0.22601 0.24148 Eigenvalues --- 0.24553 0.32679 0.33580 0.33686 0.33694 Eigenvalues --- 0.33890 0.34219 0.37157 0.37728 0.39606 Eigenvalues --- 0.40119 0.40171 0.42044 0.42440 0.43515 Eigenvalues --- 0.45699 0.48593 0.51049 0.52660 0.58088 Eigenvalues --- 1.02113 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.89402233D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.95224 -1.17086 0.21861 Iteration 1 RMS(Cart)= 0.01074140 RMS(Int)= 0.00010771 Iteration 2 RMS(Cart)= 0.00011394 RMS(Int)= 0.00004172 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 0.00010 -0.00031 0.00080 0.00049 2.63309 R2 2.64585 0.00010 -0.00052 0.00079 0.00029 2.64614 R3 2.05693 -0.00008 0.00034 -0.00020 0.00015 2.05708 R4 2.65850 0.00004 -0.00141 0.00077 -0.00065 2.65784 R5 2.05838 0.00030 0.00003 0.00064 0.00066 2.05905 R6 2.65314 -0.00004 0.00092 0.00001 0.00092 2.65406 R7 2.84549 -0.00078 0.00089 -0.00155 -0.00070 2.84479 R8 2.66393 -0.00020 0.00010 -0.00054 -0.00044 2.66349 R9 2.81560 0.00002 -0.00095 -0.00038 -0.00129 2.81430 R10 2.63204 0.00013 -0.00039 0.00078 0.00040 2.63244 R11 2.05719 0.00012 0.00043 0.00008 0.00051 2.05770 R12 2.05806 -0.00011 0.00028 -0.00022 0.00006 2.05812 R13 2.09726 0.00085 0.00036 0.00059 0.00095 2.09821 R14 2.69577 -0.00008 0.00165 -0.00027 0.00134 2.69711 R15 2.10401 -0.00089 -0.00012 -0.00107 -0.00118 2.10282 R16 2.09675 0.00005 -0.00039 -0.00079 -0.00119 2.09557 R17 3.43479 0.00175 0.00890 0.00352 0.01246 3.44726 R18 2.09427 0.00077 -0.00174 0.00200 0.00026 2.09453 R19 3.18639 -0.00097 0.00026 -0.00052 -0.00027 3.18611 R20 2.76651 -0.00032 0.00247 -0.00202 0.00045 2.76696 A1 2.08952 -0.00007 -0.00027 -0.00017 -0.00044 2.08908 A2 2.09715 0.00007 -0.00012 0.00015 0.00003 2.09718 A3 2.09651 0.00000 0.00039 0.00002 0.00041 2.09692 A4 2.10840 0.00009 0.00104 -0.00030 0.00071 2.10911 A5 2.08616 -0.00002 0.00001 -0.00017 -0.00014 2.08602 A6 2.08862 -0.00006 -0.00105 0.00047 -0.00057 2.08806 A7 2.08712 -0.00013 -0.00031 0.00010 -0.00019 2.08693 A8 2.03411 -0.00013 0.00124 -0.00019 0.00114 2.03525 A9 2.16172 0.00026 -0.00102 0.00006 -0.00109 2.16063 A10 2.07957 0.00016 -0.00091 0.00047 -0.00045 2.07912 A11 2.14799 -0.00007 0.00092 0.00000 0.00087 2.14887 A12 2.05554 -0.00009 -0.00003 -0.00048 -0.00046 2.05507 A13 2.10897 0.00000 0.00097 -0.00019 0.00077 2.10974 A14 2.08791 -0.00007 -0.00076 -0.00019 -0.00094 2.08697 A15 2.08630 0.00007 -0.00021 0.00038 0.00017 2.08647 A16 2.09276 -0.00005 -0.00048 0.00010 -0.00038 2.09238 A17 2.09496 -0.00002 0.00041 -0.00013 0.00028 2.09524 A18 2.09546 0.00007 0.00008 0.00003 0.00010 2.09556 A19 1.94763 -0.00009 0.00267 -0.00054 0.00221 1.94984 A20 2.00753 0.00030 -0.00134 -0.00181 -0.00336 2.00417 A21 1.93427 -0.00045 -0.00235 0.00167 -0.00063 1.93364 A22 1.78096 0.00007 -0.00274 0.00204 -0.00061 1.78035 A23 1.90846 0.00010 0.00062 -0.00064 -0.00003 1.90842 A24 1.87728 0.00012 0.00324 -0.00076 0.00256 1.87984 A25 1.92803 0.00030 0.00627 0.00032 0.00660 1.93463 A26 1.99430 -0.00057 -0.00179 -0.00143 -0.00326 1.99104 A27 1.91942 -0.00016 0.00321 -0.00198 0.00121 1.92063 A28 1.89474 0.00000 -0.00139 -0.00025 -0.00162 1.89312 A29 1.84852 0.00004 -0.00057 0.00093 0.00033 1.84884 A30 1.87239 0.00044 -0.00599 0.00266 -0.00333 1.86906 A31 2.07541 -0.00023 -0.00657 -0.00330 -0.01006 2.06535 A32 1.70945 0.00011 -0.00175 -0.00214 -0.00400 1.70545 A33 1.87764 -0.00035 -0.00429 0.00133 -0.00299 1.87465 A34 1.92175 0.00010 -0.00040 -0.00105 -0.00145 1.92029 D1 -0.00347 0.00001 -0.00062 0.00081 0.00019 -0.00329 D2 3.13632 -0.00001 0.00059 -0.00027 0.00031 3.13664 D3 3.14120 0.00001 0.00004 0.00035 0.00039 3.14158 D4 -0.00220 -0.00001 0.00125 -0.00074 0.00052 -0.00168 D5 -0.00165 0.00002 0.00193 0.00025 0.00218 0.00053 D6 -3.14157 0.00004 0.00106 0.00154 0.00259 -3.13898 D7 3.13687 0.00002 0.00127 0.00071 0.00198 3.13885 D8 -0.00305 0.00004 0.00039 0.00200 0.00239 -0.00066 D9 0.00877 -0.00006 -0.00230 -0.00160 -0.00389 0.00488 D10 3.12821 -0.00008 -0.00638 -0.00330 -0.00969 3.11852 D11 -3.13102 -0.00004 -0.00351 -0.00051 -0.00402 -3.13504 D12 -0.01158 -0.00006 -0.00760 -0.00221 -0.00982 -0.02140 D13 -0.00884 0.00008 0.00386 0.00131 0.00517 -0.00367 D14 -3.13599 0.00007 0.00544 0.00246 0.00790 -3.12809 D15 -3.12657 0.00010 0.00823 0.00315 0.01137 -3.11520 D16 0.02947 0.00009 0.00982 0.00430 0.01410 0.04357 D17 0.94086 -0.00016 -0.01304 -0.00910 -0.02210 0.91876 D18 2.95874 0.00006 -0.01550 -0.00805 -0.02356 2.93519 D19 -1.19056 0.00009 -0.01403 -0.00909 -0.02315 -1.21371 D20 -2.22392 -0.00019 -0.01730 -0.01088 -0.02816 -2.25208 D21 -0.20604 0.00004 -0.01977 -0.00984 -0.02961 -0.23566 D22 1.92784 0.00006 -0.01829 -0.01087 -0.02921 1.89863 D23 0.00383 -0.00005 -0.00258 -0.00027 -0.00285 0.00098 D24 -3.14035 -0.00005 -0.00236 -0.00145 -0.00381 3.13902 D25 3.13174 -0.00003 -0.00407 -0.00136 -0.00543 3.12632 D26 -0.01244 -0.00004 -0.00385 -0.00254 -0.00639 -0.01883 D27 -2.52225 0.00020 -0.00201 0.00040 -0.00159 -2.52383 D28 -0.37990 0.00001 -0.00028 -0.00073 -0.00101 -0.38090 D29 1.72670 0.00007 -0.00690 0.00026 -0.00666 1.72004 D30 0.63361 0.00019 -0.00044 0.00153 0.00111 0.63471 D31 2.77595 0.00000 0.00129 0.00040 0.00169 2.77764 D32 -1.40064 0.00006 -0.00533 0.00139 -0.00396 -1.40460 D33 0.00145 0.00000 -0.00033 -0.00051 -0.00084 0.00061 D34 3.14137 -0.00002 0.00054 -0.00180 -0.00125 3.14011 D35 -3.13755 0.00000 -0.00055 0.00067 0.00012 -3.13743 D36 0.00236 -0.00002 0.00033 -0.00062 -0.00029 0.00207 D37 0.80217 0.00015 0.02056 0.01255 0.03308 0.83525 D38 2.91375 0.00024 0.02132 0.01231 0.03360 2.94735 D39 -1.36211 0.00044 0.02204 0.01223 0.03427 -1.32784 D40 0.76095 0.00019 0.00163 0.00248 0.00412 0.76507 D41 -1.23049 0.00014 0.00407 0.00411 0.00820 -1.22229 D42 2.92129 0.00017 0.00749 0.00170 0.00918 2.93047 D43 0.92985 0.00012 0.00993 0.00333 0.01326 0.94310 D44 -1.37158 0.00044 0.00309 0.00401 0.00710 -1.36448 D45 2.92017 0.00039 0.00553 0.00564 0.01117 2.93134 D46 -1.01779 -0.00012 -0.01089 -0.00863 -0.01943 -1.03722 D47 0.93834 -0.00043 -0.01655 -0.00845 -0.02496 0.91338 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.051008 0.001800 NO RMS Displacement 0.010766 0.001200 NO Predicted change in Energy=-4.060150D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.738517 -1.850605 0.220190 2 6 0 -3.351590 -1.771784 0.328377 3 6 0 -2.686603 -0.539874 0.192919 4 6 0 -3.430649 0.626554 -0.048689 5 6 0 -4.833164 0.535895 -0.155003 6 6 0 -5.482476 -0.689416 -0.022579 7 1 0 -0.714624 -1.317450 -0.299724 8 1 0 -5.241769 -2.809928 0.326935 9 1 0 -2.775907 -2.676410 0.521941 10 6 0 -1.190371 -0.559558 0.357606 11 6 0 -2.807467 1.968063 -0.221628 12 1 0 -5.417422 1.435983 -0.339835 13 1 0 -6.567030 -0.744027 -0.105753 14 1 0 -3.449285 2.760469 0.214122 15 8 0 -0.527462 0.639166 -0.043208 16 16 0 -1.139213 2.112620 0.502094 17 8 0 -1.289516 2.085010 1.958308 18 1 0 -2.716760 2.208667 -1.299768 19 1 0 -0.912128 -0.762604 1.415718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393371 0.000000 3 C 2.434976 1.406470 0.000000 4 C 2.814094 2.429084 1.404469 0.000000 5 C 2.417666 2.784618 2.426119 1.409457 0.000000 6 C 1.400275 2.415650 2.808150 2.437714 1.393029 7 H 4.092222 2.748549 2.176241 3.349472 4.518651 8 H 1.088558 2.156507 3.420523 3.902647 3.404960 9 H 2.150546 1.089600 2.163566 3.415242 3.874205 10 C 3.778230 2.478147 1.505396 2.567251 3.838323 11 C 4.301904 3.819035 2.544839 1.489266 2.481732 12 H 3.402381 3.873491 3.412508 2.164996 1.088889 13 H 2.161992 3.403499 3.897255 3.423248 2.155671 14 H 4.787918 4.534745 3.387388 2.150119 2.645771 15 O 4.899114 3.731816 2.471393 2.903220 4.308391 16 S 5.361120 4.473632 3.086378 2.786115 4.069781 17 O 5.514139 4.667299 3.458102 3.277130 4.407185 18 H 4.782830 4.347166 3.127859 2.139607 2.930498 19 H 4.153827 2.855123 2.166473 3.227568 4.419025 6 7 8 9 10 6 C 0.000000 7 H 4.817017 0.000000 8 H 2.162561 4.807830 0.000000 9 H 3.401494 2.602075 2.477162 0.000000 10 C 4.310866 1.110323 4.634536 2.649904 0.000000 11 C 3.775909 3.896240 5.390357 4.703725 3.056039 12 H 2.149931 5.449708 4.301534 4.963068 4.726158 13 H 1.089108 5.883629 2.492284 4.301246 5.399739 14 H 4.011434 4.936784 5.852781 5.487062 4.018191 15 O 5.130080 1.982214 5.853028 4.045732 1.427249 16 S 5.195250 3.548037 6.410392 5.061025 2.676570 17 O 5.403912 4.123826 6.499392 5.190726 3.092866 18 H 4.204674 4.176378 5.848771 5.214029 3.569288 19 H 4.791882 1.813726 4.911494 2.816942 1.112766 11 12 13 14 15 11 C 0.000000 12 H 2.666262 0.000000 13 H 4.637151 2.475648 0.000000 14 H 1.108925 2.436124 4.701505 0.000000 15 O 2.645038 4.963328 6.196250 3.619834 0.000000 16 S 1.824210 4.412455 6.163693 2.416417 1.686019 17 O 2.658941 4.768890 6.333715 2.857102 2.584039 18 H 1.108379 2.968516 4.996864 1.770012 2.972424 19 H 3.705368 5.311631 5.856034 4.504780 2.059464 16 17 18 19 16 S 0.000000 17 O 1.464210 0.000000 18 H 2.396787 3.559125 0.000000 19 H 3.025424 2.923309 4.411237 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 3.067399 0.524047 0.271271 2 6 0 1.926791 1.317029 0.163210 3 6 0 0.669862 0.740991 -0.094602 4 6 0 0.562243 -0.651866 -0.239172 5 6 0 1.722002 -1.444879 -0.126653 6 6 0 2.963089 -0.864721 0.125633 7 1 0 -0.319101 2.517139 -0.871307 8 1 0 4.034698 0.981632 0.471034 9 1 0 2.010498 2.396933 0.281651 10 6 0 -0.502537 1.682884 -0.161950 11 6 0 -0.724689 -1.342828 -0.529496 12 1 0 1.646599 -2.525730 -0.235068 13 1 0 3.850514 -1.490241 0.211420 14 1 0 -0.771046 -2.323597 -0.014075 15 8 0 -1.702392 1.110204 -0.681010 16 16 0 -2.205652 -0.380046 -0.073929 17 8 0 -2.264143 -0.331869 1.388319 18 1 0 -0.800869 -1.564555 -1.612795 19 1 0 -0.733545 2.098527 0.844095 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1536567 0.7331942 0.6116862 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 342.8462019300 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001282 -0.000105 -0.000427 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779755328250E-01 A.U. after 15 cycles NFock= 14 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 -0.000074630 -0.000004624 0.000029519 2 6 -0.000154623 -0.000000479 -0.000103666 3 6 0.000584408 0.000359981 0.000413312 4 6 -0.000299510 -0.000460799 0.000068983 5 6 0.000039657 0.000109509 -0.000052533 6 6 -0.000004095 -0.000134595 -0.000007916 7 1 0.000192673 -0.000540651 -0.000175553 8 1 0.000037006 0.000162665 -0.000058231 9 1 0.000046389 -0.000131860 0.000036873 10 6 0.000151957 0.000502634 0.000415435 11 6 0.000787277 0.000874319 0.000314256 12 1 -0.000013491 -0.000000519 -0.000021935 13 1 0.000165442 -0.000035296 0.000047738 14 1 0.000066224 -0.000146594 0.000167158 15 8 -0.000588822 0.000477979 -0.000199469 16 16 -0.000160983 -0.000529470 0.000649830 17 8 0.000011947 -0.000184168 -0.000394675 18 1 -0.000266204 -0.000422088 -0.000692014 19 1 -0.000520622 0.000104056 -0.000437112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874319 RMS 0.000329476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564809 RMS 0.000182761 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.77D-05 DEPred=-4.06D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 4.0363D+00 3.0354D-01 Trust test= 1.42D+00 RLast= 1.01D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00426 0.01277 0.01783 0.02001 0.02008 Eigenvalues --- 0.02089 0.02128 0.02159 0.02202 0.02288 Eigenvalues --- 0.03433 0.04934 0.05815 0.06819 0.08292 Eigenvalues --- 0.09346 0.09628 0.11409 0.12691 0.12920 Eigenvalues --- 0.15428 0.16000 0.16026 0.16131 0.16152 Eigenvalues --- 0.19039 0.21688 0.22008 0.22645 0.24293 Eigenvalues --- 0.24505 0.32754 0.33584 0.33686 0.33697 Eigenvalues --- 0.33845 0.34286 0.36692 0.37214 0.38837 Eigenvalues --- 0.40123 0.40379 0.40950 0.42670 0.43594 Eigenvalues --- 0.46053 0.48656 0.51096 0.53111 0.60996 Eigenvalues --- 1.00590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-6.80135632D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62371 -0.87964 0.17301 0.08292 Iteration 1 RMS(Cart)= 0.00584645 RMS(Int)= 0.00003074 Iteration 2 RMS(Cart)= 0.00003284 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63309 -0.00007 0.00034 -0.00057 -0.00023 2.63286 R2 2.64614 -0.00019 0.00021 -0.00063 -0.00042 2.64572 R3 2.05708 -0.00017 -0.00012 -0.00031 -0.00043 2.05665 R4 2.65784 0.00012 0.00056 -0.00080 -0.00024 2.65760 R5 2.05905 0.00014 0.00052 -0.00004 0.00048 2.05952 R6 2.65406 -0.00015 0.00049 -0.00044 0.00005 2.65411 R7 2.84479 -0.00053 -0.00167 0.00158 -0.00009 2.84469 R8 2.66349 -0.00008 -0.00027 0.00004 -0.00023 2.66326 R9 2.81430 0.00021 -0.00075 0.00134 0.00059 2.81490 R10 2.63244 -0.00001 0.00033 -0.00041 -0.00009 2.63236 R11 2.05770 0.00001 0.00022 -0.00008 0.00014 2.05784 R12 2.05812 -0.00017 -0.00015 -0.00028 -0.00044 2.05768 R13 2.09821 0.00056 0.00084 0.00050 0.00134 2.09954 R14 2.69711 -0.00019 0.00022 -0.00043 -0.00021 2.69690 R15 2.10282 -0.00056 -0.00098 -0.00049 -0.00147 2.10136 R16 2.09557 -0.00008 -0.00066 -0.00005 -0.00071 2.09486 R17 3.44726 -0.00034 0.00427 -0.00122 0.00305 3.45030 R18 2.09453 0.00056 0.00059 0.00075 0.00133 2.09587 R19 3.18611 -0.00053 -0.00027 -0.00091 -0.00118 3.18493 R20 2.76696 -0.00039 -0.00069 0.00095 0.00026 2.76722 A1 2.08908 0.00003 -0.00012 0.00016 0.00004 2.08912 A2 2.09718 0.00003 0.00009 0.00015 0.00024 2.09743 A3 2.09692 -0.00007 0.00002 -0.00031 -0.00028 2.09664 A4 2.10911 -0.00003 0.00018 0.00005 0.00023 2.10934 A5 2.08602 -0.00002 -0.00025 0.00007 -0.00018 2.08584 A6 2.08806 0.00005 0.00007 -0.00012 -0.00005 2.08801 A7 2.08693 -0.00008 -0.00036 -0.00006 -0.00043 2.08651 A8 2.03525 -0.00004 0.00065 0.00003 0.00068 2.03594 A9 2.16063 0.00012 -0.00033 0.00006 -0.00026 2.16037 A10 2.07912 0.00011 0.00021 0.00013 0.00033 2.07945 A11 2.14887 -0.00012 0.00009 -0.00042 -0.00033 2.14853 A12 2.05507 0.00000 -0.00031 0.00028 -0.00004 2.05504 A13 2.10974 -0.00009 0.00011 -0.00031 -0.00020 2.10954 A14 2.08697 0.00006 -0.00027 0.00035 0.00008 2.08705 A15 2.08647 0.00003 0.00016 -0.00003 0.00012 2.08660 A16 2.09238 0.00005 0.00000 0.00004 0.00003 2.09241 A17 2.09524 -0.00007 -0.00006 -0.00025 -0.00030 2.09494 A18 2.09556 0.00003 0.00006 0.00021 0.00027 2.09583 A19 1.94984 -0.00001 0.00194 -0.00071 0.00126 1.95109 A20 2.00417 -0.00002 -0.00100 -0.00141 -0.00241 2.00176 A21 1.93364 -0.00037 -0.00316 -0.00050 -0.00367 1.92997 A22 1.78035 0.00019 0.00116 0.00063 0.00180 1.78215 A23 1.90842 0.00007 0.00034 0.00064 0.00099 1.90941 A24 1.87984 0.00020 0.00108 0.00157 0.00265 1.88249 A25 1.93463 -0.00005 0.00163 -0.00001 0.00163 1.93626 A26 1.99104 -0.00018 -0.00150 -0.00032 -0.00182 1.98922 A27 1.92063 -0.00035 -0.00072 -0.00275 -0.00345 1.91718 A28 1.89312 0.00000 -0.00086 -0.00022 -0.00107 1.89205 A29 1.84884 0.00016 0.00075 0.00146 0.00223 1.85107 A30 1.86906 0.00047 0.00079 0.00205 0.00283 1.87189 A31 2.06535 0.00000 -0.00406 -0.00102 -0.00508 2.06027 A32 1.70545 0.00007 -0.00165 -0.00019 -0.00186 1.70360 A33 1.87465 0.00001 -0.00097 -0.00047 -0.00144 1.87320 A34 1.92029 -0.00001 -0.00062 -0.00055 -0.00116 1.91913 D1 -0.00329 0.00000 0.00060 -0.00059 0.00002 -0.00327 D2 3.13664 0.00000 0.00012 0.00011 0.00023 3.13686 D3 3.14158 -0.00001 0.00024 -0.00068 -0.00044 3.14115 D4 -0.00168 -0.00001 -0.00024 0.00001 -0.00023 -0.00191 D5 0.00053 0.00001 0.00057 0.00092 0.00148 0.00201 D6 -3.13898 0.00001 0.00116 -0.00013 0.00104 -3.13794 D7 3.13885 0.00002 0.00093 0.00101 0.00194 3.14078 D8 -0.00066 0.00002 0.00152 -0.00003 0.00149 0.00083 D9 0.00488 -0.00002 -0.00191 -0.00026 -0.00217 0.00270 D10 3.11852 0.00002 -0.00319 0.00081 -0.00238 3.11614 D11 -3.13504 -0.00002 -0.00143 -0.00096 -0.00238 -3.13743 D12 -0.02140 0.00002 -0.00271 0.00012 -0.00259 -0.02399 D13 -0.00367 0.00002 0.00202 0.00077 0.00279 -0.00088 D14 -3.12809 0.00003 0.00320 0.00229 0.00549 -3.12260 D15 -3.11520 -0.00001 0.00338 -0.00039 0.00300 -3.11220 D16 0.04357 -0.00001 0.00456 0.00113 0.00570 0.04927 D17 0.91876 -0.00016 -0.01062 -0.00395 -0.01456 0.90420 D18 2.93519 0.00006 -0.00839 -0.00457 -0.01297 2.92222 D19 -1.21371 0.00002 -0.01019 -0.00393 -0.01411 -1.22782 D20 -2.25208 -0.00013 -0.01196 -0.00282 -0.01478 -2.26687 D21 -0.23566 0.00010 -0.00973 -0.00345 -0.01319 -0.24884 D22 1.89863 0.00005 -0.01152 -0.00280 -0.01432 1.88431 D23 0.00098 -0.00001 -0.00087 -0.00044 -0.00132 -0.00034 D24 3.13902 0.00000 -0.00150 0.00088 -0.00062 3.13840 D25 3.12632 -0.00002 -0.00199 -0.00189 -0.00388 3.12244 D26 -0.01883 0.00000 -0.00261 -0.00057 -0.00318 -0.02200 D27 -2.52383 0.00010 0.00008 0.00073 0.00082 -2.52301 D28 -0.38090 -0.00008 -0.00089 0.00020 -0.00068 -0.38159 D29 1.72004 0.00014 -0.00143 0.00063 -0.00079 1.71925 D30 0.63471 0.00010 0.00124 0.00224 0.00348 0.63819 D31 2.77764 -0.00008 0.00027 0.00171 0.00198 2.77962 D32 -1.40460 0.00014 -0.00027 0.00213 0.00187 -1.40272 D33 0.00061 0.00000 -0.00043 -0.00040 -0.00083 -0.00022 D34 3.14011 0.00000 -0.00102 0.00064 -0.00038 3.13973 D35 -3.13743 -0.00002 0.00020 -0.00172 -0.00153 -3.13896 D36 0.00207 -0.00002 -0.00040 -0.00068 -0.00108 0.00099 D37 0.83525 0.00000 0.01150 0.00451 0.01602 0.85127 D38 2.94735 0.00011 0.01417 0.00333 0.01748 2.96483 D39 -1.32784 0.00035 0.01549 0.00494 0.02043 -1.30742 D40 0.76507 0.00015 0.00247 0.00082 0.00330 0.76837 D41 -1.22229 0.00014 0.00409 0.00163 0.00571 -1.21658 D42 2.93047 -0.00004 0.00288 0.00043 0.00332 2.93378 D43 0.94310 -0.00006 0.00450 0.00123 0.00573 0.94884 D44 -1.36448 0.00038 0.00376 0.00304 0.00681 -1.35767 D45 2.93134 0.00037 0.00537 0.00385 0.00922 2.94057 D46 -1.03722 -0.00018 -0.00741 -0.00363 -0.01104 -1.04825 D47 0.91338 -0.00014 -0.00940 -0.00439 -0.01379 0.89959 Item Value Threshold Converged? Maximum Force 0.000565 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.028025 0.001800 NO RMS Displacement 0.005854 0.001200 NO Predicted change in Energy=-1.079704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737698 -1.850702 0.217088 2 6 0 -3.350906 -1.771456 0.325141 3 6 0 -2.686436 -0.538986 0.193627 4 6 0 -3.431242 0.627286 -0.046538 5 6 0 -4.833691 0.536487 -0.151973 6 6 0 -5.482312 -0.689360 -0.021621 7 1 0 -0.712480 -1.323408 -0.286245 8 1 0 -5.240470 -2.810403 0.320338 9 1 0 -2.774668 -2.676734 0.515407 10 6 0 -1.190516 -0.557165 0.360857 11 6 0 -2.808035 1.968783 -0.222171 12 1 0 -5.418385 1.436726 -0.335120 13 1 0 -6.566693 -0.744523 -0.103638 14 1 0 -3.446524 2.762546 0.215042 15 8 0 -0.529820 0.638334 -0.052640 16 16 0 -1.136783 2.110604 0.499237 17 8 0 -1.285976 2.075392 1.955541 18 1 0 -2.721188 2.205123 -1.302295 19 1 0 -0.918129 -0.747774 1.421986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393251 0.000000 3 C 2.434919 1.406342 0.000000 4 C 2.813673 2.428695 1.404495 0.000000 5 C 2.417456 2.784401 2.426270 1.409334 0.000000 6 C 1.400052 2.415381 2.808179 2.437430 1.392983 7 H 4.090693 2.745147 2.177635 3.354748 4.523452 8 H 1.088331 2.156359 3.420305 3.902001 3.404441 9 H 2.150538 1.089854 2.163630 3.415175 3.874243 10 C 3.778414 2.478520 1.505348 2.567050 3.838201 11 C 4.301746 3.818854 2.544913 1.489580 2.481870 12 H 3.402272 3.873350 3.412705 2.164996 1.088963 13 H 2.161416 3.402900 3.897052 3.422890 2.155602 14 H 4.790532 4.536346 3.387965 2.151277 2.648447 15 O 4.896356 3.729388 2.469356 2.901450 4.306222 16 S 5.360797 4.472475 3.084662 2.786152 4.070509 17 O 5.509157 4.660512 3.449724 3.272231 4.404102 18 H 4.777506 4.342611 3.125560 2.137913 2.927500 19 H 4.154196 2.858216 2.163185 3.219176 4.411156 6 7 8 9 10 6 C 0.000000 7 H 4.819060 0.000000 8 H 2.162000 4.804351 0.000000 9 H 3.401381 2.593600 2.477115 0.000000 10 C 4.310833 1.111030 4.634744 2.650660 0.000000 11 C 3.775938 3.903073 5.389961 4.703825 3.055602 12 H 2.150026 5.455847 4.301091 4.963183 4.725977 13 H 1.088876 5.885598 2.491282 4.300711 5.399457 14 H 4.014486 4.941792 5.855518 5.488842 4.016381 15 O 5.127467 1.984028 5.850053 4.043723 1.427136 16 S 5.195643 3.548161 6.410035 5.059795 2.671895 17 O 5.400209 4.111732 6.494836 5.183907 3.079364 18 H 4.200234 4.185427 5.842536 5.209552 3.569211 19 H 4.787398 1.814304 4.914336 2.826572 1.111990 11 12 13 14 15 11 C 0.000000 12 H 2.666415 0.000000 13 H 4.637196 2.475892 0.000000 14 H 1.108550 2.438998 4.704949 0.000000 15 O 2.643691 4.961380 6.193443 3.618162 0.000000 16 S 1.825822 4.413884 6.164343 2.416754 1.685393 17 O 2.659033 4.767790 6.330727 2.858231 2.582576 18 H 1.109085 2.966603 4.992505 1.771764 2.969606 19 H 3.695224 5.302053 5.850967 4.491308 2.060728 16 17 18 19 16 S 0.000000 17 O 1.464349 0.000000 18 H 2.400998 3.562325 0.000000 19 H 3.011577 2.896594 4.403673 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 3.066580 0.526710 0.267131 2 6 0 1.924945 1.318064 0.159532 3 6 0 0.667968 0.740230 -0.093285 4 6 0 0.562176 -0.652999 -0.235861 5 6 0 1.722745 -1.444568 -0.123076 6 6 0 2.963476 -0.862395 0.126048 7 1 0 -0.322366 2.522796 -0.857349 8 1 0 4.033866 0.985647 0.462578 9 1 0 2.008028 2.398669 0.274293 10 6 0 -0.506460 1.679731 -0.157535 11 6 0 -0.723906 -1.345553 -0.527770 12 1 0 1.648400 -2.525773 -0.229418 13 1 0 3.851654 -1.486346 0.212511 14 1 0 -0.772513 -2.325153 -0.011144 15 8 0 -1.700717 1.105845 -0.687743 16 16 0 -2.205885 -0.380371 -0.074133 17 8 0 -2.259613 -0.325182 1.388190 18 1 0 -0.794728 -1.566799 -1.612253 19 1 0 -0.740679 2.082275 0.852229 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1560385 0.7336857 0.6122297 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 342.9245787305 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000787 -0.000071 -0.000262 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779948423150E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 -0.000085761 -0.000087655 0.000034122 2 6 0.000077788 -0.000199990 -0.000011791 3 6 0.000323386 0.000249291 0.000121039 4 6 -0.000230461 -0.000199942 0.000047069 5 6 0.000026102 0.000215289 -0.000082850 6 6 -0.000077510 -0.000046119 -0.000025512 7 1 0.000058064 -0.000127687 0.000035348 8 1 0.000004463 0.000035441 -0.000016693 9 1 -0.000011352 -0.000032361 0.000039546 10 6 -0.000059505 0.000083069 -0.000000960 11 6 0.001203149 0.000641228 0.000262416 12 1 0.000007964 -0.000030036 0.000003610 13 1 0.000032586 -0.000004879 0.000022412 14 1 -0.000023803 -0.000157190 0.000094332 15 8 -0.000211687 0.000023993 -0.000181548 16 16 -0.000942256 0.000005948 0.000286319 17 8 0.000107512 -0.000125899 -0.000331605 18 1 -0.000103838 -0.000257274 -0.000212620 19 1 -0.000094841 0.000014773 -0.000082634 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203149 RMS 0.000255657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876732 RMS 0.000121253 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.93D-05 DEPred=-1.08D-05 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 4.0363D+00 1.6344D-01 Trust test= 1.79D+00 RLast= 5.45D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00396 0.01271 0.01791 0.01935 0.02003 Eigenvalues --- 0.02028 0.02129 0.02156 0.02201 0.02288 Eigenvalues --- 0.03353 0.04968 0.05826 0.06641 0.08269 Eigenvalues --- 0.08672 0.09426 0.10648 0.11850 0.12907 Eigenvalues --- 0.15606 0.16001 0.16019 0.16072 0.16146 Eigenvalues --- 0.19183 0.21685 0.22002 0.22628 0.24036 Eigenvalues --- 0.24445 0.32833 0.33292 0.33621 0.33686 Eigenvalues --- 0.33727 0.34227 0.34369 0.37209 0.38187 Eigenvalues --- 0.40281 0.40451 0.41158 0.42714 0.43482 Eigenvalues --- 0.46138 0.48628 0.51230 0.54046 0.59047 Eigenvalues --- 1.03858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.82007704D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52764 -0.46353 -0.35755 0.35711 -0.06366 Iteration 1 RMS(Cart)= 0.00228078 RMS(Int)= 0.00001411 Iteration 2 RMS(Cart)= 0.00000579 RMS(Int)= 0.00001299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00011 0.00001 0.00016 0.00017 2.63303 R2 2.64572 0.00008 -0.00005 0.00030 0.00025 2.64597 R3 2.05665 -0.00003 -0.00032 0.00014 -0.00019 2.05646 R4 2.65760 0.00020 0.00028 0.00011 0.00039 2.65799 R5 2.05952 0.00003 0.00029 -0.00012 0.00017 2.05969 R6 2.65411 0.00000 -0.00019 0.00027 0.00008 2.65419 R7 2.84469 -0.00027 -0.00039 0.00005 -0.00033 2.84436 R8 2.66326 -0.00002 -0.00018 0.00006 -0.00012 2.66314 R9 2.81490 0.00020 0.00052 0.00057 0.00108 2.81598 R10 2.63236 0.00012 0.00010 0.00013 0.00023 2.63259 R11 2.05784 -0.00003 -0.00003 -0.00007 -0.00010 2.05774 R12 2.05768 -0.00003 -0.00032 0.00013 -0.00018 2.05749 R13 2.09954 0.00009 0.00066 -0.00018 0.00048 2.10002 R14 2.69690 -0.00005 -0.00054 0.00021 -0.00031 2.69658 R15 2.10136 -0.00010 -0.00082 0.00024 -0.00058 2.10078 R16 2.09486 -0.00006 -0.00033 -0.00001 -0.00034 2.09451 R17 3.45030 -0.00088 -0.00037 -0.00065 -0.00103 3.44927 R18 2.09587 0.00014 0.00125 -0.00044 0.00081 2.09668 R19 3.18493 0.00000 -0.00072 0.00001 -0.00071 3.18422 R20 2.76722 -0.00034 -0.00060 0.00007 -0.00053 2.76669 A1 2.08912 0.00000 0.00008 0.00001 0.00009 2.08921 A2 2.09743 0.00001 0.00017 -0.00003 0.00014 2.09756 A3 2.09664 -0.00002 -0.00025 0.00002 -0.00023 2.09641 A4 2.10934 -0.00008 -0.00015 -0.00010 -0.00025 2.10909 A5 2.08584 0.00001 -0.00011 0.00008 -0.00004 2.08580 A6 2.08801 0.00007 0.00026 0.00002 0.00028 2.08829 A7 2.08651 0.00002 -0.00015 0.00008 -0.00007 2.08643 A8 2.03594 0.00000 0.00006 0.00026 0.00029 2.03622 A9 2.16037 -0.00002 0.00011 -0.00036 -0.00021 2.16016 A10 2.07945 0.00007 0.00043 0.00002 0.00045 2.07991 A11 2.14853 -0.00005 -0.00041 -0.00003 -0.00042 2.14811 A12 2.05504 -0.00002 -0.00004 0.00001 -0.00005 2.05499 A13 2.10954 -0.00005 -0.00036 -0.00006 -0.00041 2.10912 A14 2.08705 0.00004 0.00022 0.00006 0.00028 2.08733 A15 2.08660 0.00002 0.00014 0.00000 0.00014 2.08673 A16 2.09241 0.00004 0.00014 0.00005 0.00019 2.09260 A17 2.09494 -0.00003 -0.00027 0.00003 -0.00024 2.09470 A18 2.09583 -0.00001 0.00013 -0.00008 0.00005 2.09588 A19 1.95109 0.00003 0.00002 0.00066 0.00066 1.95175 A20 2.00176 -0.00009 -0.00105 -0.00045 -0.00144 2.00032 A21 1.92997 -0.00004 -0.00134 -0.00001 -0.00137 1.92860 A22 1.78215 0.00008 0.00178 -0.00028 0.00147 1.78362 A23 1.90941 -0.00003 0.00034 -0.00025 0.00009 1.90950 A24 1.88249 0.00006 0.00057 0.00031 0.00085 1.88334 A25 1.93626 -0.00015 -0.00067 -0.00029 -0.00096 1.93529 A26 1.98922 0.00003 -0.00061 -0.00004 -0.00065 1.98858 A27 1.91718 -0.00018 -0.00275 -0.00024 -0.00298 1.91421 A28 1.89205 0.00002 -0.00025 0.00023 -0.00002 1.89203 A29 1.85107 0.00012 0.00138 0.00076 0.00216 1.85323 A30 1.87189 0.00018 0.00316 -0.00035 0.00280 1.87470 A31 2.06027 0.00002 -0.00129 -0.00077 -0.00201 2.05826 A32 1.70360 0.00000 -0.00069 -0.00055 -0.00122 1.70238 A33 1.87320 0.00016 0.00036 0.00017 0.00055 1.87375 A34 1.91913 -0.00008 -0.00058 -0.00051 -0.00108 1.91805 D1 -0.00327 0.00001 0.00022 0.00013 0.00035 -0.00292 D2 3.13686 0.00000 -0.00004 -0.00029 -0.00033 3.13654 D3 3.14115 0.00000 -0.00022 0.00015 -0.00007 3.14107 D4 -0.00191 -0.00001 -0.00048 -0.00027 -0.00075 -0.00266 D5 0.00201 -0.00001 0.00032 -0.00042 -0.00010 0.00191 D6 -3.13794 0.00000 0.00038 0.00017 0.00055 -3.13739 D7 3.14078 0.00000 0.00076 -0.00044 0.00032 3.14110 D8 0.00083 0.00001 0.00082 0.00015 0.00098 0.00181 D9 0.00270 0.00001 -0.00069 0.00057 -0.00012 0.00258 D10 3.11614 0.00003 0.00012 -0.00003 0.00009 3.11623 D11 -3.13743 0.00002 -0.00043 0.00098 0.00056 -3.13687 D12 -0.02399 0.00004 0.00038 0.00039 0.00077 -0.02322 D13 -0.00088 -0.00002 0.00061 -0.00096 -0.00035 -0.00123 D14 -3.12260 -0.00003 0.00172 -0.00128 0.00045 -3.12215 D15 -3.11220 -0.00004 -0.00027 -0.00033 -0.00059 -3.11278 D16 0.04927 -0.00005 0.00084 -0.00064 0.00021 0.04948 D17 0.90420 -0.00006 -0.00509 -0.00021 -0.00531 0.89889 D18 2.92222 0.00000 -0.00352 -0.00040 -0.00392 2.91830 D19 -1.22782 -0.00002 -0.00459 -0.00034 -0.00491 -1.23273 D20 -2.26687 -0.00003 -0.00425 -0.00082 -0.00508 -2.27195 D21 -0.24884 0.00003 -0.00267 -0.00102 -0.00369 -0.25253 D22 1.88431 0.00001 -0.00375 -0.00095 -0.00469 1.87962 D23 -0.00034 0.00002 -0.00008 0.00067 0.00059 0.00025 D24 3.13840 0.00000 0.00016 -0.00008 0.00008 3.13849 D25 3.12244 0.00003 -0.00113 0.00097 -0.00016 3.12228 D26 -0.02200 0.00001 -0.00089 0.00022 -0.00067 -0.02268 D27 -2.52301 0.00002 0.00096 0.00058 0.00154 -2.52148 D28 -0.38159 -0.00006 -0.00035 0.00063 0.00028 -0.38130 D29 1.71925 0.00007 0.00131 -0.00003 0.00129 1.72054 D30 0.63819 0.00001 0.00205 0.00027 0.00231 0.64051 D31 2.77962 -0.00007 0.00074 0.00031 0.00106 2.78068 D32 -1.40272 0.00006 0.00240 -0.00034 0.00206 -1.40066 D33 -0.00022 0.00000 -0.00039 0.00002 -0.00037 -0.00059 D34 3.13973 -0.00002 -0.00045 -0.00057 -0.00103 3.13870 D35 -3.13896 0.00001 -0.00063 0.00077 0.00014 -3.13882 D36 0.00099 0.00000 -0.00069 0.00018 -0.00052 0.00047 D37 0.85127 0.00003 0.00414 0.00257 0.00672 0.85799 D38 2.96483 0.00007 0.00478 0.00295 0.00774 2.97257 D39 -1.30742 0.00010 0.00618 0.00266 0.00884 -1.29857 D40 0.76837 0.00008 0.00151 0.00064 0.00214 0.77051 D41 -1.21658 0.00012 0.00229 0.00137 0.00365 -1.21293 D42 2.93378 -0.00008 0.00001 0.00041 0.00041 2.93420 D43 0.94884 -0.00004 0.00079 0.00113 0.00192 0.95076 D44 -1.35767 0.00017 0.00310 0.00122 0.00433 -1.35335 D45 2.94057 0.00021 0.00388 0.00195 0.00583 2.94640 D46 -1.04825 -0.00017 -0.00367 -0.00232 -0.00602 -1.05427 D47 0.89959 -0.00002 -0.00373 -0.00252 -0.00627 0.89332 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000121 0.000300 YES Maximum Displacement 0.012060 0.001800 NO RMS Displacement 0.002282 0.001200 NO Predicted change in Energy=-3.930994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737329 -1.850566 0.216664 2 6 0 -3.350463 -1.771352 0.324934 3 6 0 -2.686183 -0.538494 0.193882 4 6 0 -3.431350 0.627635 -0.046108 5 6 0 -4.833683 0.536975 -0.152345 6 6 0 -5.482056 -0.689160 -0.022164 7 1 0 -0.711740 -1.325397 -0.282226 8 1 0 -5.240195 -2.810160 0.319402 9 1 0 -2.774290 -2.676695 0.515595 10 6 0 -1.190422 -0.555959 0.361034 11 6 0 -2.807705 1.969557 -0.221789 12 1 0 -5.418443 1.437122 -0.335427 13 1 0 -6.566357 -0.744566 -0.103768 14 1 0 -3.445875 2.762360 0.217168 15 8 0 -0.531744 0.638797 -0.057226 16 16 0 -1.136720 2.109751 0.499174 17 8 0 -1.284400 2.069010 1.955204 18 1 0 -2.723505 2.203708 -1.303041 19 1 0 -0.919492 -0.741793 1.423060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393340 0.000000 3 C 2.435006 1.406549 0.000000 4 C 2.813558 2.428858 1.404537 0.000000 5 C 2.417810 2.784980 2.426575 1.409271 0.000000 6 C 1.400185 2.415637 2.808252 2.437194 1.393105 7 H 4.090240 2.744153 2.178146 3.356540 4.525010 8 H 1.088233 2.156442 3.420409 3.901788 3.404573 9 H 2.150668 1.089942 2.164062 3.415528 3.874909 10 C 3.778545 2.478761 1.505173 2.566791 3.838153 11 C 4.302211 3.819409 2.545166 1.490151 2.482277 12 H 3.402588 3.873876 3.412985 2.165066 1.088910 13 H 2.161309 3.402948 3.897026 3.422650 2.155659 14 H 4.790296 4.535995 3.387227 2.150948 2.648563 15 O 4.894782 3.728276 2.467930 2.899648 4.304195 16 S 5.359880 4.471462 3.083382 2.785557 4.070091 17 O 5.505299 4.655617 3.444754 3.269894 4.402988 18 H 4.775157 4.341022 3.124395 2.136570 2.924885 19 H 4.154594 2.859282 2.161807 3.216088 4.408860 6 7 8 9 10 6 C 0.000000 7 H 4.819579 0.000000 8 H 2.161899 4.803476 0.000000 9 H 3.401687 2.591647 2.477296 0.000000 10 C 4.310766 1.111285 4.635064 2.651423 0.000000 11 C 3.776344 3.905565 5.390323 4.704519 3.055081 12 H 2.150176 5.457782 4.301160 4.963796 4.725842 13 H 1.088779 5.886064 2.490875 4.300757 5.399286 14 H 4.014511 4.943141 5.855170 5.488479 4.014848 15 O 5.125455 1.985216 5.848647 4.043467 1.426969 16 S 5.194963 3.548441 6.409084 5.058851 2.669828 17 O 5.397944 4.105609 6.490798 5.178220 3.072568 18 H 4.197491 4.188537 5.839942 5.208488 3.568648 19 H 4.786275 1.814320 4.915758 2.829773 1.111683 11 12 13 14 15 11 C 0.000000 12 H 2.666899 0.000000 13 H 4.637656 2.476113 0.000000 14 H 1.108368 2.439803 4.705203 0.000000 15 O 2.641591 4.959288 6.191318 3.616209 0.000000 16 S 1.825276 4.413857 6.163735 2.416117 1.685017 17 O 2.658881 4.768290 6.328875 2.858930 2.581060 18 H 1.109515 2.964223 4.989798 1.773399 2.967291 19 H 3.690840 5.299104 5.849641 4.485072 2.060977 16 17 18 19 16 S 0.000000 17 O 1.464067 0.000000 18 H 2.403059 3.564453 0.000000 19 H 3.005339 2.883912 4.400235 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 3.065814 0.528066 0.266287 2 6 0 1.923720 1.318906 0.158630 3 6 0 0.666827 0.739951 -0.093183 4 6 0 0.562018 -0.653500 -0.234729 5 6 0 1.722910 -1.444562 -0.122497 6 6 0 2.963410 -0.861294 0.125899 7 1 0 -0.323825 2.524179 -0.854404 8 1 0 4.032988 0.987389 0.460830 9 1 0 2.006348 2.399659 0.273171 10 6 0 -0.508362 1.678192 -0.157836 11 6 0 -0.724376 -1.346901 -0.526166 12 1 0 1.649160 -2.525823 -0.228145 13 1 0 3.851932 -1.484502 0.212970 14 1 0 -0.772325 -2.325139 -0.007292 15 8 0 -1.699779 1.102409 -0.691915 16 16 0 -2.205477 -0.381084 -0.073205 17 8 0 -2.256743 -0.319836 1.388682 18 1 0 -0.791714 -1.568767 -1.611183 19 1 0 -0.744528 2.076610 0.852771 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1569473 0.7340694 0.6126639 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 342.9745864800 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000647 -0.000054 -0.000131 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780011173121E-01 A.U. after 13 cycles NFock= 12 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 -0.000026095 0.000067238 -0.000025528 2 6 0.000037136 -0.000037619 0.000018101 3 6 -0.000021719 0.000004826 -0.000002671 4 6 -0.000076008 -0.000060762 0.000022056 5 6 0.000015400 0.000031945 0.000002305 6 6 0.000050219 -0.000044089 0.000029525 7 1 0.000013204 0.000080367 0.000084044 8 1 -0.000001712 -0.000005884 0.000003923 9 1 -0.000025940 0.000035788 0.000001191 10 6 -0.000129784 -0.000105657 -0.000061292 11 6 0.000787671 0.000196804 0.000159358 12 1 0.000006839 -0.000026421 -0.000007393 13 1 -0.000008990 0.000001225 -0.000014520 14 1 -0.000045050 -0.000033500 -0.000004504 15 8 0.000127286 -0.000257456 -0.000289340 16 16 -0.000861105 0.000365918 -0.000096193 17 8 0.000046838 -0.000092852 0.000018124 18 1 0.000037676 -0.000079359 0.000077056 19 1 0.000074133 -0.000040514 0.000085756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861105 RMS 0.000180276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722413 RMS 0.000089707 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -6.27D-06 DEPred=-3.93D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 4.0363D+00 6.8822D-02 Trust test= 1.60D+00 RLast= 2.29D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00372 0.01276 0.01688 0.01784 0.02006 Eigenvalues --- 0.02020 0.02134 0.02158 0.02201 0.02288 Eigenvalues --- 0.03244 0.04943 0.05814 0.06556 0.07908 Eigenvalues --- 0.08335 0.09420 0.10245 0.11613 0.13093 Eigenvalues --- 0.15355 0.15998 0.16002 0.16053 0.16153 Eigenvalues --- 0.18834 0.21737 0.21998 0.22548 0.23860 Eigenvalues --- 0.24454 0.32613 0.33520 0.33684 0.33713 Eigenvalues --- 0.33835 0.34089 0.34911 0.37251 0.37954 Eigenvalues --- 0.40278 0.40503 0.41498 0.42600 0.43532 Eigenvalues --- 0.45898 0.48560 0.51591 0.52896 0.55842 Eigenvalues --- 1.07226 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.18362091D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76607 -0.86533 -0.05857 0.31859 -0.16076 Iteration 1 RMS(Cart)= 0.00153737 RMS(Int)= 0.00000698 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00001 0.00003 -0.00005 -0.00001 2.63302 R2 2.64597 -0.00006 0.00013 -0.00031 -0.00018 2.64579 R3 2.05646 0.00001 -0.00003 -0.00001 -0.00004 2.05642 R4 2.65799 -0.00002 0.00003 -0.00007 -0.00004 2.65796 R5 2.05969 -0.00004 -0.00005 -0.00006 -0.00011 2.05958 R6 2.65419 -0.00002 0.00002 -0.00012 -0.00009 2.65410 R7 2.84436 -0.00004 0.00028 -0.00043 -0.00016 2.84420 R8 2.66314 -0.00003 0.00001 -0.00023 -0.00022 2.66292 R9 2.81598 0.00009 0.00086 -0.00023 0.00064 2.81662 R10 2.63259 -0.00001 0.00006 -0.00006 0.00000 2.63259 R11 2.05774 -0.00002 -0.00010 -0.00002 -0.00012 2.05762 R12 2.05749 0.00001 -0.00003 0.00000 -0.00003 2.05746 R13 2.10002 -0.00010 0.00006 -0.00018 -0.00012 2.09990 R14 2.69658 0.00008 -0.00011 0.00022 0.00011 2.69669 R15 2.10078 0.00011 -0.00006 0.00016 0.00010 2.10087 R16 2.09451 0.00000 -0.00006 -0.00003 -0.00010 2.09441 R17 3.44927 -0.00072 -0.00127 -0.00034 -0.00160 3.44767 R18 2.09668 -0.00009 0.00017 -0.00021 -0.00005 2.09663 R19 3.18422 0.00035 -0.00033 0.00037 0.00003 3.18425 R20 2.76669 0.00002 -0.00001 0.00003 0.00002 2.76670 A1 2.08921 0.00001 0.00007 0.00001 0.00008 2.08929 A2 2.09756 0.00000 0.00005 -0.00002 0.00003 2.09759 A3 2.09641 0.00000 -0.00011 0.00001 -0.00011 2.09630 A4 2.10909 -0.00002 -0.00015 -0.00002 -0.00017 2.10892 A5 2.08580 0.00001 0.00006 0.00000 0.00006 2.08586 A6 2.08829 0.00001 0.00010 0.00002 0.00011 2.08840 A7 2.08643 0.00002 0.00005 -0.00003 0.00003 2.08646 A8 2.03622 0.00003 0.00011 0.00021 0.00033 2.03655 A9 2.16016 -0.00005 -0.00015 -0.00016 -0.00033 2.15983 A10 2.07991 -0.00001 0.00017 0.00000 0.00017 2.08007 A11 2.14811 0.00003 -0.00022 0.00008 -0.00015 2.14796 A12 2.05499 -0.00002 0.00005 -0.00007 -0.00002 2.05497 A13 2.10912 0.00000 -0.00023 0.00003 -0.00020 2.10892 A14 2.08733 0.00001 0.00019 -0.00002 0.00018 2.08750 A15 2.08673 -0.00001 0.00003 -0.00001 0.00002 2.08675 A16 2.09260 0.00001 0.00009 0.00001 0.00010 2.09270 A17 2.09470 0.00000 -0.00010 0.00001 -0.00009 2.09461 A18 2.09588 -0.00001 0.00000 -0.00001 -0.00001 2.09587 A19 1.95175 0.00006 0.00015 0.00048 0.00063 1.95238 A20 2.00032 -0.00008 -0.00075 -0.00018 -0.00096 1.99936 A21 1.92860 0.00007 -0.00009 0.00025 0.00017 1.92877 A22 1.78362 -0.00004 0.00037 -0.00016 0.00022 1.78384 A23 1.90950 -0.00005 -0.00006 -0.00038 -0.00043 1.90907 A24 1.88334 0.00003 0.00044 -0.00008 0.00037 1.88371 A25 1.93529 -0.00010 -0.00068 -0.00028 -0.00096 1.93433 A26 1.98858 0.00008 -0.00012 -0.00006 -0.00018 1.98840 A27 1.91421 0.00000 -0.00143 0.00028 -0.00116 1.91305 A28 1.89203 0.00001 0.00017 0.00044 0.00061 1.89263 A29 1.85323 0.00004 0.00118 0.00008 0.00125 1.85447 A30 1.87470 -0.00003 0.00105 -0.00044 0.00061 1.87531 A31 2.05826 -0.00006 -0.00067 -0.00084 -0.00154 2.05672 A32 1.70238 -0.00001 -0.00051 -0.00049 -0.00101 1.70137 A33 1.87375 0.00010 0.00038 0.00039 0.00076 1.87451 A34 1.91805 -0.00007 -0.00060 -0.00035 -0.00095 1.91710 D1 -0.00292 0.00000 0.00005 -0.00013 -0.00008 -0.00300 D2 3.13654 0.00001 -0.00024 0.00025 0.00001 3.13654 D3 3.14107 -0.00001 -0.00007 -0.00021 -0.00028 3.14080 D4 -0.00266 0.00001 -0.00036 0.00017 -0.00019 -0.00285 D5 0.00191 -0.00001 -0.00017 0.00005 -0.00012 0.00179 D6 -3.13739 -0.00001 0.00014 -0.00052 -0.00038 -3.13777 D7 3.14110 0.00000 -0.00006 0.00013 0.00008 3.14118 D8 0.00181 0.00000 0.00025 -0.00044 -0.00019 0.00162 D9 0.00258 0.00002 0.00038 0.00001 0.00038 0.00297 D10 3.11623 0.00004 0.00046 0.00074 0.00120 3.11744 D11 -3.13687 0.00001 0.00067 -0.00037 0.00030 -3.13657 D12 -0.02322 0.00002 0.00076 0.00036 0.00112 -0.02210 D13 -0.00123 -0.00003 -0.00066 0.00018 -0.00048 -0.00171 D14 -3.12215 -0.00004 -0.00046 -0.00001 -0.00047 -3.12262 D15 -3.11278 -0.00005 -0.00076 -0.00061 -0.00138 -3.11416 D16 0.04948 -0.00006 -0.00056 -0.00080 -0.00136 0.04811 D17 0.89889 0.00000 -0.00125 -0.00113 -0.00237 0.89651 D18 2.91830 -0.00006 -0.00117 -0.00112 -0.00229 2.91601 D19 -1.23273 -0.00002 -0.00121 -0.00116 -0.00237 -1.23510 D20 -2.27195 0.00002 -0.00115 -0.00036 -0.00151 -2.27346 D21 -0.25253 -0.00004 -0.00108 -0.00035 -0.00142 -0.25396 D22 1.87962 -0.00001 -0.00111 -0.00039 -0.00151 1.87811 D23 0.00025 0.00002 0.00054 -0.00026 0.00029 0.00054 D24 3.13849 0.00001 0.00026 0.00038 0.00064 3.13913 D25 3.12228 0.00003 0.00035 -0.00007 0.00028 3.12256 D26 -0.02268 0.00002 0.00007 0.00056 0.00063 -0.02204 D27 -2.52148 -0.00002 0.00087 0.00010 0.00097 -2.52051 D28 -0.38130 -0.00002 0.00048 0.00041 0.00090 -0.38041 D29 1.72054 -0.00001 0.00072 0.00000 0.00072 1.72126 D30 0.64051 -0.00003 0.00106 -0.00009 0.00098 0.64149 D31 2.78068 -0.00003 0.00068 0.00023 0.00091 2.78159 D32 -1.40066 -0.00002 0.00092 -0.00018 0.00073 -1.39993 D33 -0.00059 0.00000 -0.00013 0.00014 0.00001 -0.00058 D34 3.13870 0.00000 -0.00043 0.00071 0.00028 3.13898 D35 -3.13882 0.00001 0.00015 -0.00050 -0.00034 -3.13916 D36 0.00047 0.00001 -0.00015 0.00008 -0.00008 0.00039 D37 0.85799 0.00003 0.00275 0.00155 0.00429 0.86228 D38 2.97257 0.00003 0.00277 0.00194 0.00470 2.97727 D39 -1.29857 -0.00003 0.00305 0.00141 0.00446 -1.29411 D40 0.77051 0.00004 0.00085 0.00069 0.00154 0.77204 D41 -1.21293 0.00009 0.00160 0.00115 0.00276 -1.21018 D42 2.93420 -0.00002 0.00002 0.00061 0.00062 2.93482 D43 0.95076 0.00003 0.00077 0.00107 0.00184 0.95260 D44 -1.35335 0.00002 0.00200 0.00069 0.00269 -1.35066 D45 2.94640 0.00007 0.00275 0.00115 0.00391 2.95030 D46 -1.05427 -0.00010 -0.00275 -0.00157 -0.00432 -1.05859 D47 0.89332 -0.00001 -0.00273 -0.00146 -0.00419 0.88913 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009103 0.001800 NO RMS Displacement 0.001538 0.001200 NO Predicted change in Energy=-1.235221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737257 -1.850294 0.216854 2 6 0 -3.350449 -1.771098 0.325796 3 6 0 -2.686269 -0.538228 0.194558 4 6 0 -3.431448 0.627757 -0.045801 5 6 0 -4.833606 0.537133 -0.152838 6 6 0 -5.481860 -0.689071 -0.022700 7 1 0 -0.711564 -1.325821 -0.280807 8 1 0 -5.240212 -2.809831 0.319456 9 1 0 -2.774382 -2.676323 0.517018 10 6 0 -1.190483 -0.555210 0.360760 11 6 0 -2.807560 1.969987 -0.221128 12 1 0 -5.418322 1.437051 -0.336808 13 1 0 -6.566069 -0.744694 -0.105158 14 1 0 -3.446179 2.761901 0.218648 15 8 0 -0.533358 0.639289 -0.060868 16 16 0 -1.137177 2.109327 0.499251 17 8 0 -1.283134 2.064192 1.955335 18 1 0 -2.723969 2.203354 -1.302571 19 1 0 -0.918653 -0.738648 1.423027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393334 0.000000 3 C 2.434865 1.406530 0.000000 4 C 2.813337 2.428817 1.404488 0.000000 5 C 2.417802 2.785100 2.426550 1.409155 0.000000 6 C 1.400092 2.415605 2.808075 2.436957 1.393107 7 H 4.090104 2.744076 2.178471 3.357002 4.525286 8 H 1.088210 2.156435 3.420293 3.901544 3.404491 9 H 2.150651 1.089885 2.164069 3.415471 3.874972 10 C 3.778566 2.478923 1.505087 2.566442 3.837883 11 C 4.302338 3.819630 2.545319 1.490489 2.482458 12 H 3.402503 3.873934 3.412944 2.165019 1.088847 13 H 2.161156 3.402858 3.896833 3.422425 2.155640 14 H 4.789491 4.535276 3.386576 2.150517 2.648121 15 O 4.893662 3.727664 2.467147 2.898152 4.302444 16 S 5.359005 4.470611 3.082543 2.784926 4.069472 17 O 5.502407 4.651735 3.441179 3.268508 4.402517 18 H 4.774312 4.340545 3.123955 2.136002 2.923825 19 H 4.156002 2.860682 2.161890 3.215378 4.408835 6 7 8 9 10 6 C 0.000000 7 H 4.819523 0.000000 8 H 2.161732 4.803255 0.000000 9 H 3.401603 2.591448 2.477332 0.000000 10 C 4.310555 1.111222 4.635227 2.651844 0.000000 11 C 3.776486 3.906291 5.390425 4.704695 3.054529 12 H 2.150139 5.458037 4.300977 4.963797 4.725497 13 H 1.088762 5.885898 2.490578 4.300602 5.399066 14 H 4.013908 4.943384 5.854307 5.487678 4.013924 15 O 5.123834 1.985394 5.847696 4.043443 1.427029 16 S 5.194203 3.548223 6.408224 5.057985 2.668666 17 O 5.396516 4.101124 6.487732 5.173496 3.067983 18 H 4.196447 4.189136 5.839048 5.208138 3.567622 19 H 4.787008 1.814031 4.917676 2.831814 1.111734 11 12 13 14 15 11 C 0.000000 12 H 2.667111 0.000000 13 H 4.637816 2.476085 0.000000 14 H 1.108317 2.439898 4.704760 0.000000 15 O 2.639779 4.957362 6.189586 3.614988 0.000000 16 S 1.824429 4.413519 6.163085 2.415798 1.685035 17 O 2.658898 4.769381 6.328102 2.860357 2.580230 18 H 1.109490 2.963015 4.988639 1.774168 2.964270 19 H 3.688891 5.298839 5.850529 4.482494 2.061337 16 17 18 19 16 S 0.000000 17 O 1.464077 0.000000 18 H 2.402772 3.565014 0.000000 19 H 3.002012 2.876128 4.398116 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 3.065168 0.528869 0.265907 2 6 0 1.922777 1.319325 0.158657 3 6 0 0.666126 0.739751 -0.092833 4 6 0 0.561883 -0.653733 -0.233973 5 6 0 1.722987 -1.444356 -0.122297 6 6 0 2.963294 -0.860440 0.125549 7 1 0 -0.325074 2.524021 -0.854173 8 1 0 4.032277 0.988489 0.459943 9 1 0 2.005018 2.400053 0.273172 10 6 0 -0.509560 1.677143 -0.158777 11 6 0 -0.724760 -1.347762 -0.524546 12 1 0 1.649785 -2.525562 -0.228230 13 1 0 3.852197 -1.483163 0.211977 14 1 0 -0.771537 -2.325241 -0.004244 15 8 0 -1.699061 1.099676 -0.695460 16 16 0 -2.205030 -0.381909 -0.072368 17 8 0 -2.254759 -0.315368 1.389351 18 1 0 -0.791200 -1.570003 -1.609517 19 1 0 -0.747911 2.074707 0.851710 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1576179 0.7343526 0.6130199 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 343.0136706754 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000539 -0.000041 -0.000092 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780035725660E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000020666 0.000004168 -0.000008465 2 6 0.000048805 -0.000006361 0.000016850 3 6 -0.000030502 -0.000100184 -0.000051323 4 6 0.000001367 0.000083743 0.000024696 5 6 -0.000014826 0.000011424 -0.000006170 6 6 -0.000016597 -0.000013451 0.000002164 7 1 -0.000010771 0.000084310 0.000050347 8 1 -0.000002614 -0.000026933 0.000014373 9 1 -0.000008011 0.000018849 0.000000511 10 6 -0.000061794 -0.000114191 -0.000017797 11 6 0.000421662 -0.000055569 0.000154938 12 1 -0.000008028 0.000002035 0.000002743 13 1 -0.000026992 0.000008924 -0.000008295 14 1 -0.000032288 0.000050797 -0.000054144 15 8 0.000256327 -0.000403616 -0.000271769 16 16 -0.000632595 0.000524258 -0.000077583 17 8 0.000019458 -0.000067089 0.000078712 18 1 0.000052178 0.000026706 0.000070496 19 1 0.000065887 -0.000027820 0.000079718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632595 RMS 0.000149880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512233 RMS 0.000075760 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -2.46D-06 DEPred=-1.24D-06 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 4.0363D+00 4.0685D-02 Trust test= 1.99D+00 RLast= 1.36D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00358 0.01256 0.01382 0.01782 0.02006 Eigenvalues --- 0.02013 0.02140 0.02160 0.02202 0.02289 Eigenvalues --- 0.03111 0.04955 0.05809 0.06837 0.08217 Eigenvalues --- 0.08562 0.09424 0.10441 0.11513 0.12821 Eigenvalues --- 0.14932 0.16000 0.16012 0.16069 0.16141 Eigenvalues --- 0.18920 0.21666 0.22003 0.22533 0.23783 Eigenvalues --- 0.24464 0.29627 0.33543 0.33678 0.33692 Eigenvalues --- 0.33821 0.33936 0.34717 0.36757 0.37384 Eigenvalues --- 0.38879 0.40351 0.40606 0.41786 0.44084 Eigenvalues --- 0.45803 0.47555 0.48807 0.52053 0.57064 Eigenvalues --- 1.01212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-8.28225520D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.85815 -0.81618 -0.26086 0.27906 -0.06017 Iteration 1 RMS(Cart)= 0.00135129 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63302 0.00004 0.00008 0.00006 0.00014 2.63316 R2 2.64579 0.00003 -0.00003 0.00005 0.00002 2.64581 R3 2.05642 0.00003 0.00006 0.00001 0.00007 2.05649 R4 2.65796 -0.00001 0.00000 -0.00006 -0.00007 2.65789 R5 2.05958 -0.00002 -0.00015 0.00004 -0.00011 2.05947 R6 2.65410 0.00009 -0.00003 0.00021 0.00017 2.65427 R7 2.84420 0.00004 -0.00017 0.00022 0.00005 2.84425 R8 2.66292 0.00005 -0.00017 0.00019 0.00002 2.66294 R9 2.81662 0.00004 0.00039 0.00008 0.00047 2.81708 R10 2.63259 0.00004 0.00006 0.00008 0.00014 2.63273 R11 2.05762 0.00001 -0.00011 0.00007 -0.00003 2.05759 R12 2.05746 0.00003 0.00006 0.00001 0.00008 2.05754 R13 2.09990 -0.00009 -0.00032 -0.00008 -0.00040 2.09951 R14 2.69669 0.00009 0.00021 0.00010 0.00031 2.69700 R15 2.10087 0.00010 0.00031 0.00002 0.00033 2.10120 R16 2.09441 0.00003 -0.00001 0.00010 0.00009 2.09450 R17 3.44767 -0.00043 -0.00133 -0.00041 -0.00174 3.44593 R18 2.09663 -0.00006 -0.00028 0.00012 -0.00016 2.09647 R19 3.18425 0.00051 0.00024 0.00050 0.00074 3.18499 R20 2.76670 0.00008 -0.00004 0.00021 0.00018 2.76688 A1 2.08929 0.00000 0.00003 0.00003 0.00006 2.08935 A2 2.09759 -0.00001 -0.00002 -0.00007 -0.00009 2.09750 A3 2.09630 0.00001 -0.00001 0.00004 0.00003 2.09633 A4 2.10892 0.00001 -0.00016 0.00006 -0.00011 2.10881 A5 2.08586 0.00000 0.00008 -0.00001 0.00007 2.08593 A6 2.08840 -0.00001 0.00009 -0.00005 0.00004 2.08844 A7 2.08646 0.00001 0.00010 -0.00002 0.00009 2.08654 A8 2.03655 0.00002 0.00021 0.00006 0.00028 2.03683 A9 2.15983 -0.00003 -0.00030 -0.00005 -0.00036 2.15946 A10 2.08007 -0.00003 0.00006 -0.00005 0.00001 2.08009 A11 2.14796 0.00004 -0.00002 -0.00007 -0.00009 2.14787 A12 2.05497 -0.00001 -0.00004 0.00011 0.00008 2.05505 A13 2.10892 0.00001 -0.00010 0.00001 -0.00009 2.10883 A14 2.08750 0.00000 0.00009 0.00005 0.00014 2.08765 A15 2.08675 -0.00001 0.00001 -0.00006 -0.00005 2.08670 A16 2.09270 0.00000 0.00007 -0.00003 0.00004 2.09274 A17 2.09461 0.00001 0.00000 0.00005 0.00005 2.09466 A18 2.09587 -0.00001 -0.00006 -0.00003 -0.00009 2.09578 A19 1.95238 0.00004 0.00043 0.00003 0.00046 1.95284 A20 1.99936 -0.00005 -0.00056 -0.00014 -0.00071 1.99866 A21 1.92877 0.00005 0.00085 -0.00052 0.00033 1.92909 A22 1.78384 -0.00004 -0.00018 0.00006 -0.00011 1.78373 A23 1.90907 -0.00003 -0.00059 0.00033 -0.00026 1.90881 A24 1.88371 0.00002 -0.00007 0.00032 0.00026 1.88397 A25 1.93433 -0.00003 -0.00082 0.00018 -0.00064 1.93369 A26 1.98840 0.00007 0.00002 0.00000 0.00002 1.98842 A27 1.91305 0.00005 -0.00029 0.00009 -0.00021 1.91284 A28 1.89263 -0.00001 0.00066 0.00014 0.00080 1.89343 A29 1.85447 -0.00002 0.00069 -0.00031 0.00038 1.85486 A30 1.87531 -0.00007 -0.00018 -0.00013 -0.00031 1.87500 A31 2.05672 -0.00007 -0.00090 -0.00043 -0.00134 2.05539 A32 1.70137 -0.00001 -0.00075 -0.00006 -0.00082 1.70055 A33 1.87451 0.00005 0.00081 -0.00002 0.00079 1.87530 A34 1.91710 -0.00005 -0.00069 -0.00039 -0.00108 1.91602 D1 -0.00300 0.00000 -0.00005 0.00012 0.00007 -0.00293 D2 3.13654 0.00001 -0.00004 -0.00004 -0.00008 3.13647 D3 3.14080 0.00000 -0.00012 0.00024 0.00012 3.14092 D4 -0.00285 0.00001 -0.00011 0.00008 -0.00003 -0.00288 D5 0.00179 -0.00001 -0.00030 -0.00024 -0.00054 0.00124 D6 -3.13777 0.00000 -0.00038 0.00000 -0.00038 -3.13815 D7 3.14118 -0.00001 -0.00023 -0.00037 -0.00059 3.14059 D8 0.00162 0.00000 -0.00030 -0.00012 -0.00042 0.00120 D9 0.00297 0.00002 0.00057 0.00023 0.00080 0.00376 D10 3.11744 0.00002 0.00097 -0.00028 0.00070 3.11814 D11 -3.13657 0.00001 0.00056 0.00039 0.00095 -3.13562 D12 -0.02210 0.00001 0.00097 -0.00012 0.00085 -0.02125 D13 -0.00171 -0.00003 -0.00073 -0.00046 -0.00118 -0.00289 D14 -3.12262 -0.00004 -0.00111 -0.00028 -0.00139 -3.12401 D15 -3.11416 -0.00003 -0.00118 0.00009 -0.00109 -3.11525 D16 0.04811 -0.00004 -0.00156 0.00027 -0.00130 0.04682 D17 0.89651 0.00001 -0.00040 -0.00012 -0.00052 0.89599 D18 2.91601 -0.00006 -0.00071 -0.00011 -0.00082 2.91520 D19 -1.23510 -0.00002 -0.00055 -0.00019 -0.00074 -1.23584 D20 -2.27346 0.00001 0.00003 -0.00065 -0.00062 -2.27407 D21 -0.25396 -0.00005 -0.00027 -0.00064 -0.00091 -0.25487 D22 1.87811 -0.00002 -0.00011 -0.00072 -0.00084 1.87728 D23 0.00054 0.00002 0.00039 0.00034 0.00073 0.00127 D24 3.13913 0.00000 0.00046 0.00006 0.00053 3.13965 D25 3.12256 0.00003 0.00075 0.00017 0.00092 3.12348 D26 -0.02204 0.00001 0.00083 -0.00011 0.00072 -0.02132 D27 -2.52051 -0.00003 0.00062 -0.00054 0.00009 -2.52042 D28 -0.38041 -0.00001 0.00087 -0.00021 0.00066 -0.37975 D29 1.72126 -0.00002 0.00044 -0.00032 0.00012 1.72138 D30 0.64149 -0.00004 0.00024 -0.00036 -0.00012 0.64137 D31 2.78159 -0.00003 0.00049 -0.00004 0.00045 2.78204 D32 -1.39993 -0.00003 0.00006 -0.00015 -0.00008 -1.40001 D33 -0.00058 0.00000 0.00013 0.00001 0.00014 -0.00043 D34 3.13898 -0.00001 0.00020 -0.00023 -0.00003 3.13895 D35 -3.13916 0.00002 0.00006 0.00029 0.00034 -3.13882 D36 0.00039 0.00001 0.00013 0.00004 0.00018 0.00057 D37 0.86228 0.00000 0.00245 0.00070 0.00315 0.86543 D38 2.97727 -0.00001 0.00255 0.00071 0.00326 2.98053 D39 -1.29411 -0.00005 0.00179 0.00123 0.00302 -1.29109 D40 0.77204 0.00001 0.00094 0.00039 0.00133 0.77337 D41 -1.21018 0.00006 0.00176 0.00084 0.00261 -1.20757 D42 2.93482 0.00002 0.00038 0.00074 0.00112 2.93594 D43 0.95260 0.00006 0.00121 0.00119 0.00239 0.95500 D44 -1.35066 -0.00004 0.00142 0.00038 0.00180 -1.34886 D45 2.95030 0.00000 0.00225 0.00083 0.00308 2.95338 D46 -1.05859 -0.00004 -0.00271 -0.00064 -0.00334 -1.06193 D47 0.88913 0.00000 -0.00235 -0.00079 -0.00314 0.88599 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008540 0.001800 NO RMS Displacement 0.001352 0.001200 NO Predicted change in Energy=-8.750310D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737313 -1.850123 0.217439 2 6 0 -3.350451 -1.770944 0.326654 3 6 0 -2.686296 -0.538192 0.194559 4 6 0 -3.431486 0.627862 -0.045974 5 6 0 -4.833593 0.537174 -0.153759 6 6 0 -5.481837 -0.689088 -0.023319 7 1 0 -0.711269 -1.325645 -0.280559 8 1 0 -5.240306 -2.809596 0.320826 9 1 0 -2.774479 -2.675946 0.518873 10 6 0 -1.190410 -0.554736 0.360122 11 6 0 -2.807399 1.970383 -0.220470 12 1 0 -5.418347 1.436920 -0.338341 13 1 0 -6.566040 -0.744762 -0.106342 14 1 0 -3.446805 2.761678 0.219395 15 8 0 -0.534461 0.639832 -0.063690 16 16 0 -1.137933 2.109171 0.499807 17 8 0 -1.282572 2.059673 1.955974 18 1 0 -2.723268 2.203924 -1.301747 19 1 0 -0.917685 -0.736813 1.422575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393407 0.000000 3 C 2.434822 1.406495 0.000000 4 C 2.813357 2.428927 1.404580 0.000000 5 C 2.417901 2.785304 2.426649 1.409166 0.000000 6 C 1.400100 2.415719 2.808076 2.436968 1.393181 7 H 4.090491 2.744501 2.178658 3.357201 4.525454 8 H 1.088246 2.156475 3.420261 3.901601 3.404632 9 H 2.150713 1.089826 2.164012 3.415531 3.875116 10 C 3.778745 2.479125 1.505112 2.566295 3.837855 11 C 4.302627 3.819918 2.545558 1.490737 2.482741 12 H 3.402551 3.874120 3.413086 2.165104 1.088830 13 H 2.161226 3.403020 3.896874 3.422452 2.155686 14 H 4.788958 4.534914 3.386463 2.150308 2.647800 15 O 4.893146 3.727467 2.466745 2.897104 4.301301 16 S 5.358291 4.469956 3.082067 2.784338 4.068935 17 O 5.499477 4.648057 3.438303 3.267370 4.402128 18 H 4.774893 4.341039 3.124020 2.136003 2.923936 19 H 4.157087 2.861611 2.162280 3.215301 4.409332 6 7 8 9 10 6 C 0.000000 7 H 4.819720 0.000000 8 H 2.161788 4.803744 0.000000 9 H 3.401670 2.592150 2.477375 0.000000 10 C 4.310618 1.111013 4.635472 2.652171 0.000000 11 C 3.776807 3.906555 5.390755 4.704900 3.054172 12 H 2.150159 5.458177 4.301059 4.963922 4.725463 13 H 1.088802 5.886096 2.490699 4.300733 5.399176 14 H 4.013484 4.943614 5.853719 5.487209 4.013692 15 O 5.122908 1.985294 5.847340 4.043692 1.427193 16 S 5.193594 3.548094 6.407478 5.057271 2.668083 17 O 5.395101 4.097419 6.484378 5.168862 3.064371 18 H 4.196856 4.189132 5.839830 5.208686 3.566745 19 H 4.787940 1.813835 4.918875 2.832771 1.111906 11 12 13 14 15 11 C 0.000000 12 H 2.667494 0.000000 13 H 4.638149 2.476038 0.000000 14 H 1.108362 2.439883 4.704345 0.000000 15 O 2.638408 4.956120 6.188608 3.614431 0.000000 16 S 1.823507 4.413203 6.162524 2.415634 1.685427 17 O 2.658943 4.770361 6.327167 2.862241 2.579663 18 H 1.109405 2.963088 4.989052 1.774391 2.961426 19 H 3.687754 5.299236 5.851629 4.481465 2.061795 16 17 18 19 16 S 0.000000 17 O 1.464170 0.000000 18 H 2.401638 3.564991 0.000000 19 H 2.999939 2.870191 4.396589 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 3.064615 0.529526 0.266085 2 6 0 1.921956 1.319718 0.158803 3 6 0 0.665633 0.739723 -0.093164 4 6 0 0.561712 -0.653929 -0.233806 5 6 0 1.723117 -1.444193 -0.122582 6 6 0 2.963286 -0.859777 0.125197 7 1 0 -0.326428 2.523493 -0.855090 8 1 0 4.031512 0.989470 0.460615 9 1 0 2.003744 2.400370 0.273795 10 6 0 -0.510550 1.676457 -0.160124 11 6 0 -0.725222 -1.348453 -0.523173 12 1 0 1.650390 -2.525406 -0.228594 13 1 0 3.852450 -1.482243 0.211299 14 1 0 -0.770742 -2.325678 -0.002185 15 8 0 -1.698788 1.097492 -0.698427 16 16 0 -2.204632 -0.382878 -0.071300 17 8 0 -2.252634 -0.311404 1.390336 18 1 0 -0.792233 -1.571021 -1.607955 19 1 0 -0.750484 2.073928 0.850215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1576708 0.7345665 0.6133059 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 343.0357686993 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 -0.000062 -0.000083 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780050783284E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.000007491 0.000017943 -0.000009086 2 6 -0.000007961 0.000044386 -0.000000889 3 6 -0.000036393 -0.000059197 -0.000024204 4 6 -0.000000154 0.000087148 -0.000000442 5 6 0.000032082 -0.000036102 0.000022646 6 6 0.000010798 -0.000004843 0.000007681 7 1 -0.000005743 0.000016010 -0.000006780 8 1 0.000003138 -0.000007706 0.000005990 9 1 0.000003109 -0.000003907 -0.000008624 10 6 -0.000024150 -0.000007505 0.000038725 11 6 0.000086140 -0.000203709 0.000132915 12 1 -0.000000916 0.000005706 0.000000935 13 1 -0.000002464 0.000004900 -0.000005884 14 1 -0.000004533 0.000074885 -0.000072489 15 8 0.000256354 -0.000458540 -0.000190111 16 16 -0.000346688 0.000502927 0.000058918 17 8 0.000006949 -0.000035999 0.000050215 18 1 0.000013755 0.000060303 -0.000004350 19 1 0.000024170 0.000003300 0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502927 RMS 0.000118161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501054 RMS 0.000056291 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.51D-06 DEPred=-8.75D-07 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 4.0363D+00 3.0956D-02 Trust test= 1.72D+00 RLast= 1.03D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00351 0.01231 0.01351 0.01802 0.02004 Eigenvalues --- 0.02009 0.02142 0.02165 0.02202 0.02289 Eigenvalues --- 0.02947 0.05005 0.05803 0.06625 0.08007 Eigenvalues --- 0.08807 0.09263 0.10828 0.11757 0.12085 Eigenvalues --- 0.14812 0.16000 0.16017 0.16068 0.16096 Eigenvalues --- 0.19092 0.21674 0.22003 0.22673 0.23756 Eigenvalues --- 0.24460 0.25861 0.33384 0.33603 0.33683 Eigenvalues --- 0.33729 0.33889 0.34534 0.34624 0.37461 Eigenvalues --- 0.38295 0.40386 0.40812 0.41935 0.44295 Eigenvalues --- 0.46028 0.46417 0.48674 0.52434 0.56362 Eigenvalues --- 0.89553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.44384595D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.55960 -0.51253 -0.23254 0.21897 -0.03350 Iteration 1 RMS(Cart)= 0.00066207 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 -0.00001 0.00004 0.00002 0.00006 2.63321 R2 2.64581 -0.00002 -0.00006 -0.00003 -0.00009 2.64572 R3 2.05649 0.00001 0.00006 -0.00002 0.00004 2.05653 R4 2.65789 -0.00003 -0.00012 0.00001 -0.00011 2.65778 R5 2.05947 0.00000 -0.00008 0.00004 -0.00004 2.05944 R6 2.65427 0.00003 0.00008 -0.00001 0.00007 2.65434 R7 2.84425 0.00004 0.00008 -0.00008 0.00000 2.84425 R8 2.66294 -0.00003 0.00002 -0.00015 -0.00013 2.66281 R9 2.81708 -0.00004 0.00011 -0.00012 -0.00001 2.81708 R10 2.63273 -0.00002 0.00003 0.00000 0.00003 2.63276 R11 2.05759 0.00001 0.00000 -0.00001 -0.00001 2.05758 R12 2.05754 0.00000 0.00006 -0.00003 0.00003 2.05757 R13 2.09951 -0.00001 -0.00027 0.00008 -0.00019 2.09932 R14 2.69700 0.00001 0.00023 -0.00002 0.00021 2.69721 R15 2.10120 0.00001 0.00025 -0.00008 0.00016 2.10136 R16 2.09450 0.00003 0.00008 0.00004 0.00012 2.09462 R17 3.44593 -0.00013 -0.00076 -0.00016 -0.00091 3.44502 R18 2.09647 0.00002 -0.00020 0.00020 0.00000 2.09647 R19 3.18499 0.00050 0.00051 0.00057 0.00108 3.18607 R20 2.76688 0.00005 0.00021 -0.00012 0.00009 2.76697 A1 2.08935 -0.00001 0.00002 -0.00003 -0.00001 2.08934 A2 2.09750 0.00000 -0.00007 -0.00001 -0.00008 2.09742 A3 2.09633 0.00001 0.00005 0.00004 0.00008 2.09642 A4 2.10881 0.00002 -0.00002 0.00000 -0.00001 2.10880 A5 2.08593 -0.00001 0.00004 -0.00004 0.00000 2.08593 A6 2.08844 -0.00001 -0.00003 0.00004 0.00001 2.08845 A7 2.08654 -0.00001 0.00005 -0.00002 0.00003 2.08657 A8 2.03683 0.00000 0.00014 0.00002 0.00016 2.03699 A9 2.15946 0.00001 -0.00019 0.00001 -0.00019 2.15928 A10 2.08009 -0.00002 -0.00006 0.00002 -0.00004 2.08005 A11 2.14787 0.00005 0.00001 -0.00004 -0.00003 2.14784 A12 2.05505 -0.00002 0.00005 0.00003 0.00008 2.05513 A13 2.10883 0.00003 0.00001 0.00003 0.00004 2.10887 A14 2.08765 -0.00002 0.00004 -0.00003 0.00001 2.08766 A15 2.08670 -0.00001 -0.00005 0.00000 -0.00005 2.08665 A16 2.09274 -0.00001 -0.00001 0.00000 -0.00001 2.09274 A17 2.09466 0.00001 0.00006 0.00002 0.00008 2.09474 A18 2.09578 0.00000 -0.00005 -0.00002 -0.00007 2.09571 A19 1.95284 0.00001 0.00021 -0.00001 0.00019 1.95303 A20 1.99866 -0.00001 -0.00025 0.00007 -0.00019 1.99847 A21 1.92909 0.00002 0.00032 0.00004 0.00036 1.92946 A22 1.78373 -0.00003 -0.00026 0.00005 -0.00022 1.78351 A23 1.90881 0.00000 -0.00015 -0.00004 -0.00019 1.90862 A24 1.88397 0.00001 0.00009 -0.00011 -0.00002 1.88395 A25 1.93369 0.00002 -0.00017 0.00010 -0.00007 1.93363 A26 1.98842 0.00003 0.00006 0.00000 0.00006 1.98848 A27 1.91284 0.00003 0.00027 0.00003 0.00030 1.91314 A28 1.89343 -0.00003 0.00044 0.00006 0.00050 1.89393 A29 1.85486 -0.00005 -0.00005 -0.00038 -0.00044 1.85442 A30 1.87500 -0.00002 -0.00057 0.00016 -0.00041 1.87459 A31 2.05539 -0.00008 -0.00062 -0.00031 -0.00093 2.05446 A32 1.70055 -0.00002 -0.00034 -0.00012 -0.00046 1.70009 A33 1.87530 0.00001 0.00033 0.00023 0.00055 1.87586 A34 1.91602 -0.00002 -0.00049 -0.00023 -0.00071 1.91531 D1 -0.00293 0.00000 -0.00003 0.00006 0.00003 -0.00289 D2 3.13647 0.00001 0.00003 0.00008 0.00011 3.13658 D3 3.14092 0.00000 0.00005 0.00005 0.00010 3.14102 D4 -0.00288 0.00001 0.00011 0.00007 0.00018 -0.00270 D5 0.00124 0.00000 -0.00024 0.00009 -0.00015 0.00109 D6 -3.13815 0.00000 -0.00030 -0.00001 -0.00030 -3.13845 D7 3.14059 0.00000 -0.00032 0.00010 -0.00022 3.14037 D8 0.00120 0.00000 -0.00038 0.00000 -0.00037 0.00083 D9 0.00376 0.00001 0.00041 -0.00024 0.00018 0.00394 D10 3.11814 0.00001 0.00035 -0.00005 0.00030 3.11843 D11 -3.13562 0.00000 0.00036 -0.00027 0.00010 -3.13553 D12 -0.02125 0.00000 0.00030 -0.00008 0.00022 -0.02103 D13 -0.00289 -0.00001 -0.00053 0.00027 -0.00026 -0.00315 D14 -3.12401 -0.00002 -0.00070 0.00026 -0.00045 -3.12446 D15 -3.11525 -0.00001 -0.00046 0.00007 -0.00040 -3.11564 D16 0.04682 -0.00002 -0.00064 0.00005 -0.00058 0.04623 D17 0.89599 -0.00001 0.00009 -0.00038 -0.00028 0.89571 D18 2.91520 -0.00004 -0.00027 -0.00028 -0.00055 2.91465 D19 -1.23584 -0.00002 -0.00009 -0.00034 -0.00043 -1.23627 D20 -2.27407 0.00000 0.00003 -0.00018 -0.00015 -2.27422 D21 -0.25487 -0.00004 -0.00033 -0.00008 -0.00042 -0.25529 D22 1.87728 -0.00002 -0.00015 -0.00015 -0.00030 1.87698 D23 0.00127 0.00001 0.00027 -0.00013 0.00014 0.00141 D24 3.13965 0.00000 0.00029 -0.00011 0.00018 3.13983 D25 3.12348 0.00002 0.00043 -0.00011 0.00032 3.12379 D26 -0.02132 0.00001 0.00045 -0.00010 0.00035 -0.02097 D27 -2.52042 -0.00003 -0.00016 -0.00048 -0.00065 -2.52107 D28 -0.37975 -0.00002 0.00033 -0.00032 0.00002 -0.37974 D29 1.72138 -0.00001 -0.00016 -0.00009 -0.00026 1.72113 D30 0.64137 -0.00004 -0.00033 -0.00050 -0.00083 0.64054 D31 2.78204 -0.00003 0.00017 -0.00033 -0.00017 2.78187 D32 -1.40001 -0.00002 -0.00033 -0.00011 -0.00044 -1.40045 D33 -0.00043 0.00000 0.00012 -0.00005 0.00007 -0.00037 D34 3.13895 0.00000 0.00018 0.00004 0.00022 3.13917 D35 -3.13882 0.00001 0.00010 -0.00007 0.00003 -3.13879 D36 0.00057 0.00001 0.00015 0.00002 0.00018 0.00075 D37 0.86543 -0.00002 0.00126 0.00012 0.00137 0.86680 D38 2.98053 -0.00003 0.00120 0.00017 0.00137 2.98189 D39 -1.29109 -0.00004 0.00094 0.00010 0.00104 -1.29005 D40 0.77337 0.00000 0.00053 0.00041 0.00095 0.77432 D41 -1.20757 0.00003 0.00110 0.00065 0.00175 -1.20582 D42 2.93594 0.00004 0.00069 0.00060 0.00129 2.93723 D43 0.95500 0.00006 0.00126 0.00083 0.00209 0.95709 D44 -1.34886 -0.00004 0.00056 0.00026 0.00082 -1.34804 D45 2.95338 -0.00002 0.00113 0.00049 0.00162 2.95501 D46 -1.06193 0.00000 -0.00133 -0.00025 -0.00158 -1.06351 D47 0.88599 0.00001 -0.00125 -0.00012 -0.00137 0.88462 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004497 0.001800 NO RMS Displacement 0.000662 0.001200 YES Predicted change in Energy=-4.373003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737364 -1.850026 0.217726 2 6 0 -3.350478 -1.770839 0.327011 3 6 0 -2.686337 -0.538174 0.194649 4 6 0 -3.431515 0.627905 -0.046024 5 6 0 -4.833537 0.537166 -0.153969 6 6 0 -5.481819 -0.689082 -0.023403 7 1 0 -0.711193 -1.325504 -0.280462 8 1 0 -5.240320 -2.809507 0.321431 9 1 0 -2.774535 -2.675795 0.519420 10 6 0 -1.190412 -0.554506 0.359876 11 6 0 -2.807374 1.970432 -0.220248 12 1 0 -5.418295 1.436848 -0.338820 13 1 0 -6.566013 -0.744712 -0.106779 14 1 0 -3.447304 2.761764 0.218947 15 8 0 -0.534826 0.640016 -0.065000 16 16 0 -1.138541 2.109229 0.500270 17 8 0 -1.282520 2.057293 1.956463 18 1 0 -2.722552 2.204225 -1.301417 19 1 0 -0.917015 -0.735962 1.422352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393437 0.000000 3 C 2.434789 1.406437 0.000000 4 C 2.813352 2.428929 1.404618 0.000000 5 C 2.417869 2.785264 2.426594 1.409096 0.000000 6 C 1.400052 2.415699 2.808031 2.436948 1.393199 7 H 4.090643 2.744662 2.178718 3.357218 4.525401 8 H 1.088266 2.156470 3.420213 3.901615 3.404659 9 H 2.150723 1.089806 2.163950 3.415521 3.875056 10 C 3.778815 2.479200 1.505111 2.566202 3.837726 11 C 4.302624 3.819890 2.545563 1.490732 2.482736 12 H 3.402492 3.874074 3.413048 2.165044 1.088824 13 H 2.161244 3.403053 3.896845 3.422404 2.155670 14 H 4.788827 4.534925 3.386629 2.150306 2.647554 15 O 4.893012 3.727437 2.466688 2.896776 4.300861 16 S 5.357897 4.469632 3.081854 2.783970 4.068465 17 O 5.497844 4.646090 3.436734 3.266692 4.401639 18 H 4.775376 4.341337 3.124145 2.136218 2.924376 19 H 4.157803 2.862252 2.162609 3.215427 4.409625 6 7 8 9 10 6 C 0.000000 7 H 4.819749 0.000000 8 H 2.161813 4.803907 0.000000 9 H 3.401628 2.592389 2.477332 0.000000 10 C 4.310590 1.110910 4.635543 2.652314 0.000000 11 C 3.776826 3.906506 5.390775 4.704850 3.053919 12 H 2.150140 5.458095 4.301062 4.963857 4.725321 13 H 1.088817 5.886119 2.490824 4.300757 5.399169 14 H 4.013269 4.943832 5.853586 5.487254 4.013860 15 O 5.122594 1.985144 5.847239 4.043816 1.427304 16 S 5.193154 3.548177 6.407070 5.057006 2.667937 17 O 5.394122 4.095554 6.482534 5.166558 3.062526 18 H 4.197392 4.188902 5.840402 5.208911 3.566223 19 H 4.788512 1.813697 4.919612 2.833482 1.111992 11 12 13 14 15 11 C 0.000000 12 H 2.667523 0.000000 13 H 4.638129 2.475945 0.000000 14 H 1.108427 2.439531 4.704021 0.000000 15 O 2.637913 4.955622 6.188249 3.614550 0.000000 16 S 1.823024 4.412761 6.162057 2.415644 1.685998 17 O 2.659096 4.770524 6.326412 2.863831 2.579541 18 H 1.109406 2.963527 4.989547 1.774154 2.960004 19 H 3.687297 5.299467 5.852307 4.481589 2.061941 16 17 18 19 16 S 0.000000 17 O 1.464215 0.000000 18 H 2.400873 3.564977 0.000000 19 H 2.999071 2.867254 4.395860 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 3.064330 0.529780 0.266138 2 6 0 1.921553 1.319848 0.158809 3 6 0 0.665383 0.739715 -0.093279 4 6 0 0.561596 -0.653998 -0.233805 5 6 0 1.723071 -1.444042 -0.122640 6 6 0 2.963192 -0.859477 0.125128 7 1 0 -0.327052 2.523218 -0.855512 8 1 0 4.031119 0.989914 0.460867 9 1 0 2.003202 2.400491 0.273795 10 6 0 -0.511016 1.676143 -0.160716 11 6 0 -0.725355 -1.348657 -0.522750 12 1 0 1.650532 -2.525256 -0.228717 13 1 0 3.852434 -1.481892 0.210969 14 1 0 -0.770286 -2.326196 -0.002165 15 8 0 -1.698758 1.096685 -0.699875 16 16 0 -2.204398 -0.383526 -0.070675 17 8 0 -2.251387 -0.309463 1.390910 18 1 0 -0.793080 -1.571198 -1.607494 19 1 0 -0.751871 2.073694 0.849466 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1575784 0.7346958 0.6134641 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 343.0465923773 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 -0.000038 -0.000040 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780058261767E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000002845 -0.000008044 0.000004106 2 6 -0.000013876 0.000034105 -0.000006227 3 6 -0.000001139 -0.000034910 -0.000018261 4 6 0.000013342 0.000065774 0.000004037 5 6 0.000002117 -0.000018725 0.000015036 6 6 -0.000011194 -0.000003149 -0.000006517 7 1 -0.000005580 -0.000030328 -0.000035176 8 1 0.000002934 0.000002443 -0.000000499 9 1 0.000007878 -0.000013240 -0.000004905 10 6 0.000046426 0.000065708 0.000053581 11 6 -0.000035334 -0.000152561 0.000091191 12 1 -0.000005591 0.000009969 0.000001593 13 1 0.000004148 0.000000974 0.000003724 14 1 0.000016034 0.000058937 -0.000057567 15 8 0.000169252 -0.000380666 -0.000104647 16 16 -0.000154515 0.000374626 0.000112279 17 8 -0.000001052 -0.000019037 0.000021714 18 1 -0.000013287 0.000034053 -0.000042981 19 1 -0.000017717 0.000014071 -0.000030484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380666 RMS 0.000086548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000375619 RMS 0.000041581 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= -7.48D-07 DEPred=-4.37D-07 R= 1.71D+00 Trust test= 1.71D+00 RLast= 5.62D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00349 0.01182 0.01439 0.01806 0.01992 Eigenvalues --- 0.02009 0.02142 0.02163 0.02194 0.02290 Eigenvalues --- 0.02542 0.04954 0.05792 0.06196 0.07444 Eigenvalues --- 0.08196 0.09299 0.10320 0.11369 0.12955 Eigenvalues --- 0.14372 0.16000 0.16010 0.16059 0.16071 Eigenvalues --- 0.18402 0.21724 0.21998 0.22538 0.23694 Eigenvalues --- 0.24469 0.26777 0.33517 0.33672 0.33695 Eigenvalues --- 0.33775 0.33825 0.34563 0.36181 0.37694 Eigenvalues --- 0.38123 0.40399 0.41315 0.41969 0.44444 Eigenvalues --- 0.45847 0.46194 0.48640 0.52689 0.55255 Eigenvalues --- 0.70424 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.83672559D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.91904 -2.32204 -0.20265 0.90026 -0.29460 Iteration 1 RMS(Cart)= 0.00069371 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63321 0.00000 0.00011 -0.00004 0.00007 2.63328 R2 2.64572 0.00000 0.00000 -0.00008 -0.00008 2.64563 R3 2.05653 0.00000 0.00002 -0.00003 -0.00001 2.05652 R4 2.65778 -0.00001 -0.00005 -0.00008 -0.00013 2.65766 R5 2.05944 0.00001 0.00009 -0.00004 0.00005 2.05948 R6 2.65434 0.00004 0.00015 -0.00004 0.00011 2.65446 R7 2.84425 0.00003 -0.00002 0.00014 0.00012 2.84437 R8 2.66281 0.00001 -0.00016 0.00013 -0.00003 2.66278 R9 2.81708 -0.00004 -0.00028 0.00006 -0.00022 2.81686 R10 2.63276 0.00000 0.00007 -0.00001 0.00007 2.63283 R11 2.05758 0.00001 0.00004 0.00001 0.00005 2.05763 R12 2.05757 0.00000 -0.00001 0.00000 -0.00001 2.05755 R13 2.09932 0.00004 0.00000 0.00004 0.00004 2.09935 R14 2.69721 -0.00005 0.00012 -0.00016 -0.00005 2.69717 R15 2.10136 -0.00004 -0.00005 -0.00001 -0.00006 2.10131 R16 2.09462 0.00001 0.00016 -0.00004 0.00012 2.09474 R17 3.44502 0.00002 -0.00039 -0.00016 -0.00054 3.44447 R18 2.09647 0.00005 0.00034 -0.00005 0.00029 2.09676 R19 3.18607 0.00038 0.00154 0.00025 0.00179 3.18786 R20 2.76697 0.00002 -0.00008 0.00015 0.00008 2.76704 A1 2.08934 0.00000 -0.00005 0.00004 -0.00002 2.08933 A2 2.09742 0.00000 -0.00009 0.00003 -0.00006 2.09736 A3 2.09642 0.00000 0.00014 -0.00007 0.00008 2.09650 A4 2.10880 0.00002 0.00005 0.00004 0.00009 2.10889 A5 2.08593 -0.00001 -0.00007 0.00000 -0.00007 2.08586 A6 2.08845 -0.00001 0.00002 -0.00004 -0.00002 2.08843 A7 2.08657 -0.00001 -0.00002 -0.00003 -0.00006 2.08652 A8 2.03699 -0.00001 0.00008 0.00000 0.00009 2.03708 A9 2.15928 0.00003 -0.00007 0.00003 -0.00004 2.15924 A10 2.08005 -0.00001 -0.00005 0.00002 -0.00003 2.08002 A11 2.14784 0.00002 -0.00006 -0.00011 -0.00018 2.14766 A12 2.05513 -0.00001 0.00011 0.00009 0.00020 2.05533 A13 2.10887 0.00001 0.00011 -0.00005 0.00006 2.10893 A14 2.08766 -0.00001 -0.00006 0.00007 0.00001 2.08767 A15 2.08665 -0.00001 -0.00005 -0.00002 -0.00007 2.08658 A16 2.09274 0.00000 -0.00004 -0.00001 -0.00005 2.09269 A17 2.09474 0.00000 0.00012 -0.00004 0.00008 2.09482 A18 2.09571 0.00000 -0.00008 0.00005 -0.00003 2.09568 A19 1.95303 -0.00001 0.00000 -0.00012 -0.00012 1.95291 A20 1.99847 0.00001 0.00008 0.00003 0.00012 1.99858 A21 1.92946 -0.00002 0.00006 -0.00024 -0.00017 1.92929 A22 1.78351 0.00000 -0.00007 0.00002 -0.00005 1.78346 A23 1.90862 0.00002 0.00002 0.00014 0.00017 1.90878 A24 1.88395 0.00001 -0.00011 0.00020 0.00008 1.88403 A25 1.93363 0.00004 0.00043 0.00009 0.00052 1.93414 A26 1.98848 0.00001 0.00003 0.00003 0.00006 1.98854 A27 1.91314 0.00000 0.00048 -0.00024 0.00024 1.91338 A28 1.89393 -0.00003 0.00027 -0.00006 0.00021 1.89414 A29 1.85442 -0.00004 -0.00111 0.00001 -0.00110 1.85332 A30 1.87459 0.00001 -0.00021 0.00018 -0.00003 1.87455 A31 2.05446 -0.00005 -0.00090 -0.00001 -0.00091 2.05355 A32 1.70009 -0.00002 -0.00031 -0.00003 -0.00034 1.69975 A33 1.87586 -0.00001 0.00044 -0.00003 0.00041 1.87627 A34 1.91531 0.00000 -0.00068 -0.00004 -0.00071 1.91460 D1 -0.00289 0.00000 0.00018 -0.00014 0.00004 -0.00285 D2 3.13658 0.00001 0.00014 -0.00001 0.00013 3.13670 D3 3.14102 0.00000 0.00029 -0.00019 0.00010 3.14112 D4 -0.00270 0.00000 0.00025 -0.00006 0.00019 -0.00251 D5 0.00109 0.00000 -0.00003 0.00006 0.00003 0.00112 D6 -3.13845 0.00000 -0.00004 0.00005 0.00002 -3.13843 D7 3.14037 0.00000 -0.00014 0.00011 -0.00003 3.14034 D8 0.00083 0.00000 -0.00014 0.00010 -0.00005 0.00078 D9 0.00394 0.00000 -0.00025 0.00008 -0.00017 0.00377 D10 3.11843 0.00000 -0.00041 -0.00011 -0.00052 3.11791 D11 -3.13553 0.00000 -0.00021 -0.00004 -0.00026 -3.13578 D12 -0.02103 0.00000 -0.00037 -0.00024 -0.00061 -0.02164 D13 -0.00315 0.00000 0.00017 0.00005 0.00022 -0.00293 D14 -3.12446 -0.00001 0.00012 0.00028 0.00040 -3.12406 D15 -3.11564 0.00000 0.00034 0.00026 0.00060 -3.11505 D16 0.04623 -0.00001 0.00029 0.00048 0.00077 0.04701 D17 0.89571 -0.00001 -0.00046 0.00006 -0.00040 0.89531 D18 2.91465 -0.00002 -0.00050 0.00003 -0.00047 2.91418 D19 -1.23627 -0.00001 -0.00054 0.00013 -0.00041 -1.23668 D20 -2.27422 -0.00001 -0.00062 -0.00015 -0.00077 -2.27499 D21 -0.25529 -0.00002 -0.00066 -0.00018 -0.00084 -0.25612 D22 1.87698 -0.00001 -0.00070 -0.00008 -0.00078 1.87621 D23 0.00141 0.00000 -0.00003 -0.00013 -0.00015 0.00126 D24 3.13983 0.00000 -0.00023 0.00013 -0.00011 3.13973 D25 3.12379 0.00001 0.00002 -0.00034 -0.00032 3.12347 D26 -0.02097 0.00000 -0.00019 -0.00009 -0.00028 -0.02125 D27 -2.52107 -0.00002 -0.00141 -0.00056 -0.00197 -2.52304 D28 -0.37974 -0.00003 -0.00070 -0.00055 -0.00125 -0.38098 D29 1.72113 0.00000 -0.00060 -0.00048 -0.00108 1.72005 D30 0.64054 -0.00002 -0.00146 -0.00034 -0.00179 0.63874 D31 2.78187 -0.00003 -0.00074 -0.00033 -0.00107 2.78080 D32 -1.40045 0.00000 -0.00064 -0.00026 -0.00090 -1.40135 D33 -0.00037 0.00000 -0.00005 0.00007 0.00002 -0.00034 D34 3.13917 0.00000 -0.00004 0.00008 0.00004 3.13921 D35 -3.13879 0.00000 0.00016 -0.00018 -0.00002 -3.13881 D36 0.00075 0.00000 0.00017 -0.00017 0.00000 0.00074 D37 0.86680 -0.00003 0.00074 -0.00012 0.00063 0.86743 D38 2.98189 -0.00004 0.00074 -0.00023 0.00051 2.98240 D39 -1.29005 -0.00002 0.00069 0.00002 0.00071 -1.28934 D40 0.77432 0.00000 0.00098 0.00027 0.00125 0.77557 D41 -1.20582 0.00001 0.00171 0.00033 0.00204 -1.20378 D42 2.93723 0.00003 0.00176 0.00036 0.00212 2.93935 D43 0.95709 0.00004 0.00250 0.00042 0.00292 0.96000 D44 -1.34804 -0.00002 0.00050 0.00043 0.00093 -1.34711 D45 2.95501 -0.00001 0.00123 0.00049 0.00172 2.95673 D46 -1.06351 0.00002 -0.00084 0.00005 -0.00079 -1.06430 D47 0.88462 0.00000 -0.00068 -0.00001 -0.00069 0.88393 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.003667 0.001800 NO RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-1.190348D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737322 -1.849981 0.217721 2 6 0 -3.350376 -1.770745 0.326644 3 6 0 -2.686258 -0.538129 0.194418 4 6 0 -3.431539 0.628013 -0.045983 5 6 0 -4.833576 0.537242 -0.153495 6 6 0 -5.481859 -0.689050 -0.022966 7 1 0 -0.711036 -1.325593 -0.280078 8 1 0 -5.240145 -2.809525 0.321441 9 1 0 -2.774378 -2.675793 0.518601 10 6 0 -1.190298 -0.554313 0.359922 11 6 0 -2.807246 1.970302 -0.220510 12 1 0 -5.418447 1.436947 -0.338029 13 1 0 -6.566070 -0.744614 -0.106056 14 1 0 -3.447440 2.762439 0.217006 15 8 0 -0.534559 0.639953 -0.065357 16 16 0 -1.139164 2.109489 0.500945 17 8 0 -1.283272 2.055623 1.957097 18 1 0 -2.721695 2.203826 -1.301837 19 1 0 -0.917270 -0.735320 1.422539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.434823 1.406371 0.000000 4 C 2.813372 2.428884 1.404679 0.000000 5 C 2.417830 2.785179 2.426612 1.409081 0.000000 6 C 1.400008 2.415680 2.808098 2.437006 1.393234 7 H 4.090693 2.744519 2.178703 3.357456 4.525651 8 H 1.088262 2.156460 3.420193 3.901632 3.404661 9 H 2.150731 1.089831 2.163901 3.415516 3.874997 10 C 3.778936 2.479264 1.505174 2.566284 3.837782 11 C 4.302534 3.819659 2.545393 1.490617 2.482774 12 H 3.402452 3.874015 3.413104 2.165056 1.088850 13 H 2.161246 3.403067 3.896904 3.422426 2.155677 14 H 4.789385 4.535548 3.387279 2.150626 2.647668 15 O 4.893171 3.727459 2.466813 2.897069 4.301147 16 S 5.357645 4.469457 3.081775 2.783681 4.068038 17 O 5.496329 4.644608 3.435542 3.265800 4.400538 18 H 4.775474 4.341014 3.123835 2.136406 2.925104 19 H 4.157747 2.862358 2.162518 3.215086 4.409167 6 7 8 9 10 6 C 0.000000 7 H 4.819963 0.000000 8 H 2.161817 4.803822 0.000000 9 H 3.401601 2.591970 2.477249 0.000000 10 C 4.310714 1.110930 4.635594 2.652389 0.000000 11 C 3.776868 3.906477 5.390682 4.704632 3.053703 12 H 2.150151 5.458452 4.301071 4.963823 4.725410 13 H 1.088809 5.886360 2.490921 4.300764 5.399285 14 H 4.013630 4.944391 5.854185 5.488018 4.014469 15 O 5.122872 1.985099 5.847312 4.043756 1.427280 16 S 5.192812 3.548672 6.406791 5.056991 2.668022 17 O 5.392774 4.094511 6.480886 5.165168 3.061270 18 H 4.197945 4.188500 5.840489 5.208401 3.565662 19 H 4.788225 1.813796 4.919553 2.833971 1.111963 11 12 13 14 15 11 C 0.000000 12 H 2.667705 0.000000 13 H 4.638171 2.475895 0.000000 14 H 1.108491 2.439234 4.704216 0.000000 15 O 2.637992 4.955997 6.188522 3.615183 0.000000 16 S 1.822736 4.412307 6.161628 2.415596 1.686944 17 O 2.659276 4.769700 6.325020 2.865507 2.579731 18 H 1.109558 2.964709 4.990231 1.773595 2.959416 19 H 3.686734 5.298956 5.851977 4.482119 2.061959 16 17 18 19 16 S 0.000000 17 O 1.464256 0.000000 18 H 2.400693 3.565343 0.000000 19 H 2.998584 2.865147 4.395082 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 3.064123 0.529890 0.266070 2 6 0 1.921282 1.319886 0.158443 3 6 0 0.665172 0.739759 -0.093590 4 6 0 0.561458 -0.654032 -0.233989 5 6 0 1.722942 -1.443984 -0.122462 6 6 0 2.963064 -0.859358 0.125354 7 1 0 -0.327391 2.523506 -0.855044 8 1 0 4.030821 0.990178 0.460860 9 1 0 2.002952 2.400588 0.273096 10 6 0 -0.511422 1.676068 -0.160677 11 6 0 -0.725390 -1.348462 -0.523351 12 1 0 1.650486 -2.525250 -0.228331 13 1 0 3.852269 -1.481782 0.211424 14 1 0 -0.770353 -2.326996 -0.004505 15 8 0 -1.699038 1.096878 -0.700337 16 16 0 -2.204260 -0.384137 -0.070156 17 8 0 -2.249987 -0.308795 1.391445 18 1 0 -0.793469 -1.570243 -1.608384 19 1 0 -0.752318 2.072928 0.849735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1571513 0.7348116 0.6135718 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 343.0493983378 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 -0.000048 -0.000030 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780065501766E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-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 0.000012921 -0.000015472 0.000007177 2 6 -0.000011901 -0.000010590 -0.000005777 3 6 0.000007315 0.000016480 -0.000008418 4 6 -0.000014433 -0.000000983 0.000005517 5 6 0.000002732 0.000002083 0.000005167 6 6 -0.000003299 0.000018130 -0.000005638 7 1 -0.000002212 -0.000028584 -0.000020866 8 1 -0.000001098 0.000002099 -0.000004327 9 1 0.000002223 -0.000005729 0.000000275 10 6 0.000036737 0.000075464 0.000007068 11 6 -0.000071450 0.000001038 -0.000008341 12 1 0.000003471 0.000000027 0.000003861 13 1 0.000002338 -0.000001024 0.000005250 14 1 0.000016613 0.000006005 -0.000017399 15 8 0.000026770 -0.000139747 -0.000006167 16 16 0.000006751 0.000106683 0.000102267 17 8 -0.000001174 -0.000004309 -0.000028000 18 1 -0.000004238 -0.000025631 -0.000013062 19 1 -0.000008064 0.000004061 -0.000018590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139747 RMS 0.000032526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105623 RMS 0.000016291 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 DE= -7.24D-07 DEPred=-1.19D-07 R= 6.08D+00 Trust test= 6.08D+00 RLast= 6.95D-03 DXMaxT set to 2.40D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00345 0.01158 0.01427 0.01556 0.01936 Eigenvalues --- 0.02010 0.02053 0.02145 0.02170 0.02208 Eigenvalues --- 0.02294 0.04893 0.05790 0.06415 0.07270 Eigenvalues --- 0.08232 0.09414 0.10070 0.11276 0.12951 Eigenvalues --- 0.14202 0.16000 0.16013 0.16057 0.16099 Eigenvalues --- 0.18374 0.21709 0.22000 0.22510 0.23746 Eigenvalues --- 0.24465 0.29106 0.33546 0.33656 0.33693 Eigenvalues --- 0.33777 0.33815 0.34650 0.37023 0.37286 Eigenvalues --- 0.38801 0.40198 0.40482 0.41958 0.44328 Eigenvalues --- 0.45800 0.47834 0.48589 0.51106 0.53001 Eigenvalues --- 0.56402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.55428447D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56303 -0.79147 0.10642 0.20404 -0.08201 Iteration 1 RMS(Cart)= 0.00053919 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 -0.00001 0.00001 0.00000 0.00001 2.63329 R2 2.64563 0.00001 -0.00004 0.00007 0.00002 2.64566 R3 2.05652 0.00000 -0.00003 0.00002 -0.00001 2.05651 R4 2.65766 0.00002 -0.00004 0.00005 0.00001 2.65766 R5 2.05948 0.00001 0.00004 -0.00001 0.00003 2.05952 R6 2.65446 0.00000 0.00002 0.00001 0.00003 2.65449 R7 2.84437 0.00001 0.00005 -0.00001 0.00004 2.84441 R8 2.66278 -0.00001 -0.00001 -0.00005 -0.00005 2.66272 R9 2.81686 -0.00001 -0.00013 0.00004 -0.00008 2.81677 R10 2.63283 -0.00001 0.00001 -0.00001 0.00001 2.63284 R11 2.05763 0.00000 0.00002 -0.00002 0.00000 2.05763 R12 2.05755 0.00000 -0.00003 0.00001 -0.00001 2.05754 R13 2.09935 0.00003 0.00010 0.00002 0.00012 2.09948 R14 2.69717 -0.00006 -0.00010 -0.00006 -0.00017 2.69700 R15 2.10131 -0.00002 -0.00010 0.00003 -0.00007 2.10123 R16 2.09474 -0.00001 0.00002 -0.00003 0.00000 2.09474 R17 3.44447 0.00006 -0.00002 0.00003 0.00002 3.44449 R18 2.09676 0.00001 0.00018 -0.00005 0.00012 2.09689 R19 3.18786 0.00011 0.00067 0.00012 0.00079 3.18865 R20 2.76704 -0.00003 0.00000 -0.00008 -0.00008 2.76696 A1 2.08933 0.00000 -0.00001 0.00000 -0.00001 2.08932 A2 2.09736 0.00000 0.00000 0.00001 0.00000 2.09736 A3 2.09650 0.00000 0.00001 -0.00001 0.00001 2.09650 A4 2.10889 0.00000 0.00005 -0.00004 0.00001 2.10890 A5 2.08586 0.00000 -0.00004 0.00002 -0.00003 2.08583 A6 2.08843 0.00000 -0.00001 0.00002 0.00002 2.08845 A7 2.08652 0.00000 -0.00005 0.00002 -0.00003 2.08649 A8 2.03708 -0.00001 0.00000 -0.00001 -0.00001 2.03707 A9 2.15924 0.00001 0.00004 -0.00001 0.00003 2.15927 A10 2.08002 0.00001 0.00000 0.00003 0.00003 2.08005 A11 2.14766 0.00000 -0.00009 -0.00002 -0.00011 2.14755 A12 2.05533 0.00000 0.00008 -0.00001 0.00008 2.05541 A13 2.10893 0.00000 0.00002 -0.00002 0.00000 2.10892 A14 2.08767 0.00000 0.00000 -0.00001 -0.00001 2.08766 A15 2.08658 0.00000 -0.00002 0.00003 0.00001 2.08660 A16 2.09269 0.00000 -0.00002 0.00002 0.00000 2.09269 A17 2.09482 0.00000 0.00001 -0.00001 0.00000 2.09482 A18 2.09568 0.00000 0.00001 -0.00001 0.00000 2.09567 A19 1.95291 -0.00001 -0.00012 -0.00003 -0.00015 1.95277 A20 1.99858 0.00001 0.00012 0.00005 0.00017 1.99875 A21 1.92929 -0.00001 -0.00021 0.00005 -0.00016 1.92913 A22 1.78346 0.00001 0.00005 0.00002 0.00008 1.78354 A23 1.90878 0.00001 0.00013 -0.00010 0.00004 1.90882 A24 1.88403 0.00000 0.00005 -0.00001 0.00004 1.88407 A25 1.93414 0.00002 0.00031 0.00000 0.00030 1.93445 A26 1.98854 0.00000 0.00000 -0.00006 -0.00005 1.98849 A27 1.91338 -0.00002 0.00000 -0.00005 -0.00005 1.91333 A28 1.89414 -0.00001 -0.00004 0.00001 -0.00003 1.89411 A29 1.85332 0.00000 -0.00046 0.00013 -0.00033 1.85299 A30 1.87455 0.00002 0.00016 -0.00002 0.00014 1.87469 A31 2.05355 0.00000 -0.00026 0.00004 -0.00022 2.05333 A32 1.69975 -0.00001 -0.00007 -0.00008 -0.00014 1.69961 A33 1.87627 -0.00001 0.00007 0.00004 0.00011 1.87638 A34 1.91460 0.00001 -0.00018 0.00004 -0.00015 1.91445 D1 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D2 3.13670 0.00000 0.00006 -0.00012 -0.00007 3.13664 D3 3.14112 0.00000 0.00000 0.00003 0.00003 3.14115 D4 -0.00251 0.00000 0.00005 -0.00009 -0.00004 -0.00255 D5 0.00112 0.00000 0.00011 0.00011 0.00022 0.00134 D6 -3.13843 0.00000 0.00009 0.00013 0.00022 -3.13821 D7 3.14034 0.00000 0.00011 0.00008 0.00019 3.14053 D8 0.00078 0.00000 0.00010 0.00010 0.00020 0.00098 D9 0.00377 0.00000 -0.00020 -0.00012 -0.00033 0.00344 D10 3.11791 0.00000 -0.00035 -0.00012 -0.00046 3.11745 D11 -3.13578 0.00000 -0.00026 0.00000 -0.00026 -3.13604 D12 -0.02164 0.00000 -0.00040 0.00001 -0.00040 -0.02204 D13 -0.00293 0.00000 0.00029 0.00013 0.00042 -0.00251 D14 -3.12406 0.00000 0.00046 0.00013 0.00059 -3.12347 D15 -3.11505 0.00000 0.00045 0.00013 0.00057 -3.11447 D16 0.04701 0.00000 0.00062 0.00012 0.00074 0.04775 D17 0.89531 -0.00001 -0.00029 0.00014 -0.00016 0.89515 D18 2.91418 0.00000 -0.00023 0.00018 -0.00005 2.91413 D19 -1.23668 0.00000 -0.00024 0.00024 0.00001 -1.23667 D20 -2.27499 -0.00001 -0.00045 0.00014 -0.00030 -2.27529 D21 -0.25612 0.00000 -0.00038 0.00019 -0.00019 -0.25632 D22 1.87621 0.00000 -0.00039 0.00025 -0.00014 1.87606 D23 0.00126 0.00000 -0.00018 -0.00003 -0.00021 0.00105 D24 3.13973 0.00000 -0.00011 -0.00017 -0.00028 3.13944 D25 3.12347 0.00000 -0.00034 -0.00002 -0.00036 3.12310 D26 -0.02125 0.00000 -0.00027 -0.00017 -0.00044 -0.02169 D27 -2.52304 -0.00001 -0.00089 -0.00035 -0.00124 -2.52428 D28 -0.38098 -0.00002 -0.00071 -0.00038 -0.00109 -0.38207 D29 1.72005 -0.00001 -0.00050 -0.00048 -0.00098 1.71907 D30 0.63874 -0.00001 -0.00072 -0.00035 -0.00108 0.63767 D31 2.78080 -0.00002 -0.00054 -0.00038 -0.00093 2.77987 D32 -1.40135 -0.00001 -0.00034 -0.00048 -0.00082 -1.40217 D33 -0.00034 0.00000 -0.00002 -0.00010 -0.00011 -0.00046 D34 3.13921 0.00000 0.00000 -0.00012 -0.00012 3.13909 D35 -3.13881 0.00000 -0.00009 0.00005 -0.00004 -3.13885 D36 0.00074 0.00000 -0.00007 0.00003 -0.00004 0.00070 D37 0.86743 -0.00001 0.00001 -0.00020 -0.00020 0.86724 D38 2.98240 -0.00002 -0.00004 -0.00020 -0.00023 2.98217 D39 -1.28934 -0.00001 0.00016 -0.00030 -0.00014 -1.28948 D40 0.77557 0.00000 0.00045 0.00027 0.00072 0.77629 D41 -1.20378 0.00000 0.00066 0.00025 0.00091 -1.20287 D42 2.93935 0.00001 0.00082 0.00024 0.00105 2.94040 D43 0.96000 0.00001 0.00102 0.00022 0.00124 0.96124 D44 -1.34711 0.00001 0.00034 0.00039 0.00072 -1.34639 D45 2.95673 0.00001 0.00054 0.00037 0.00091 2.95764 D46 -1.06430 0.00001 -0.00003 -0.00001 -0.00005 -1.06435 D47 0.88393 0.00000 -0.00004 0.00001 -0.00003 0.88390 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002705 0.001800 NO RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-9.618736D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737250 -1.849979 0.217594 2 6 0 -3.350274 -1.770757 0.326213 3 6 0 -2.686194 -0.538088 0.194254 4 6 0 -3.431548 0.628062 -0.045963 5 6 0 -4.833594 0.537343 -0.153045 6 6 0 -5.481859 -0.688962 -0.022521 7 1 0 -0.710967 -1.325601 -0.279977 8 1 0 -5.240035 -2.809558 0.321130 9 1 0 -2.774237 -2.675881 0.517790 10 6 0 -1.190241 -0.554227 0.360013 11 6 0 -2.807154 1.970200 -0.220905 12 1 0 -5.418501 1.437108 -0.337166 13 1 0 -6.566099 -0.744471 -0.105166 14 1 0 -3.447424 2.762845 0.215575 15 8 0 -0.534305 0.639931 -0.064972 16 16 0 -1.139468 2.109679 0.501432 17 8 0 -1.284121 2.055374 1.957470 18 1 0 -2.721120 2.203117 -1.302391 19 1 0 -0.917563 -0.735363 1.422657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393477 0.000000 3 C 2.434837 1.406374 0.000000 4 C 2.813362 2.428879 1.404694 0.000000 5 C 2.417843 2.785185 2.426622 1.409052 0.000000 6 C 1.400020 2.415688 2.808113 2.436981 1.393237 7 H 4.090660 2.744370 2.178667 3.357547 4.525784 8 H 1.088257 2.156462 3.420201 3.901617 3.404671 9 H 2.150733 1.089848 2.163928 3.415541 3.875020 10 C 3.778959 2.479280 1.505195 2.566337 3.837808 11 C 4.302479 3.819565 2.545290 1.490573 2.482769 12 H 3.402470 3.874020 3.413108 2.165025 1.088850 13 H 2.161252 3.403070 3.896910 3.422391 2.155670 14 H 4.789760 4.535993 3.387637 2.150803 2.647679 15 O 4.893285 3.727482 2.466891 2.897330 4.301414 16 S 5.357564 4.469468 3.081784 2.783606 4.067818 17 O 5.495730 4.644272 3.435227 3.265334 4.399709 18 H 4.775220 4.340491 3.123359 2.136379 2.925465 19 H 4.157470 2.862221 2.162394 3.214949 4.408845 6 7 8 9 10 6 C 0.000000 7 H 4.820062 0.000000 8 H 2.161828 4.803739 0.000000 9 H 3.401617 2.591673 2.477237 0.000000 10 C 4.310739 1.110995 4.635608 2.652424 0.000000 11 C 3.776844 3.906379 5.390622 4.704554 3.053622 12 H 2.150160 5.458636 4.301090 4.963845 4.725426 13 H 1.088801 5.886496 2.490935 4.300772 5.399299 14 H 4.013800 4.944609 5.854594 5.488557 4.014811 15 O 5.123089 1.985133 5.847387 4.043700 1.427192 16 S 5.192618 3.548994 6.406719 5.057106 2.668140 17 O 5.391915 4.094591 6.480310 5.165065 3.061160 18 H 4.198079 4.187827 5.840177 5.207735 3.565126 19 H 4.787848 1.813843 4.919289 2.834013 1.111924 11 12 13 14 15 11 C 0.000000 12 H 2.667740 0.000000 13 H 4.638158 2.475902 0.000000 14 H 1.108488 2.438903 4.704283 0.000000 15 O 2.638138 4.956304 6.188758 3.615485 0.000000 16 S 1.822745 4.411998 6.161368 2.415575 1.687363 17 O 2.659361 4.768721 6.323993 2.866111 2.579918 18 H 1.109624 2.965517 4.990540 1.773424 2.959209 19 H 3.686723 5.298589 5.851520 4.482712 2.061883 16 17 18 19 16 S 0.000000 17 O 1.464214 0.000000 18 H 2.400860 3.565598 0.000000 19 H 2.998693 2.865066 4.394698 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 3.064063 0.529816 0.266013 2 6 0 1.921281 1.319878 0.158175 3 6 0 0.665123 0.739801 -0.093748 4 6 0 0.561390 -0.653998 -0.234210 5 6 0 1.722758 -1.444022 -0.122350 6 6 0 2.962886 -0.859468 0.125616 7 1 0 -0.327349 2.523786 -0.854661 8 1 0 4.030786 0.990068 0.460740 9 1 0 2.003053 2.400609 0.272646 10 6 0 -0.511489 1.676147 -0.160463 11 6 0 -0.725403 -1.348181 -0.524175 12 1 0 1.650203 -2.525302 -0.228005 13 1 0 3.851995 -1.481965 0.212056 14 1 0 -0.770541 -2.327339 -0.006528 15 8 0 -1.699230 1.097328 -0.700016 16 16 0 -2.204244 -0.384280 -0.069943 17 8 0 -2.249321 -0.309196 1.391650 18 1 0 -0.793427 -1.569004 -1.609474 19 1 0 -0.752065 2.072725 0.850094 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1568447 0.7348693 0.6136084 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 343.0492612605 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000077 -0.000024 0.000002 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780067185488E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-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 0.000009019 0.000001153 0.000002866 2 6 -0.000007463 -0.000011252 0.000003246 3 6 -0.000004270 0.000015388 -0.000012815 4 6 0.000004409 -0.000017591 0.000011447 5 6 -0.000012848 0.000003065 0.000008611 6 6 0.000004247 0.000004219 -0.000003061 7 1 -0.000003498 -0.000005045 -0.000003877 8 1 -0.000002196 0.000001378 -0.000003593 9 1 -0.000000794 0.000002912 -0.000000247 10 6 0.000019327 0.000031588 -0.000018473 11 6 -0.000046954 0.000050995 -0.000035041 12 1 0.000001180 -0.000001173 -0.000000067 13 1 -0.000000430 -0.000002389 0.000002261 14 1 0.000008899 -0.000011221 -0.000003989 15 8 -0.000021015 0.000002940 0.000021949 16 16 0.000041443 -0.000018555 0.000028620 17 8 -0.000003107 -0.000003370 -0.000008796 18 1 0.000010668 -0.000039761 0.000010269 19 1 0.000003384 -0.000003282 0.000000689 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050995 RMS 0.000016358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036638 RMS 0.000007959 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.68D-07 DEPred=-9.62D-08 R= 1.75D+00 Trust test= 1.75D+00 RLast= 3.97D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00349 0.00768 0.01257 0.01401 0.01895 Eigenvalues --- 0.02006 0.02032 0.02148 0.02170 0.02201 Eigenvalues --- 0.02297 0.04936 0.05777 0.06642 0.07791 Eigenvalues --- 0.08751 0.09475 0.10409 0.11329 0.12115 Eigenvalues --- 0.14393 0.16000 0.16020 0.16056 0.16098 Eigenvalues --- 0.18700 0.21657 0.22002 0.22574 0.23713 Eigenvalues --- 0.24470 0.26903 0.33533 0.33639 0.33686 Eigenvalues --- 0.33744 0.33873 0.34560 0.35205 0.37423 Eigenvalues --- 0.38211 0.40450 0.40661 0.42148 0.44529 Eigenvalues --- 0.45877 0.46431 0.48682 0.53078 0.54448 Eigenvalues --- 0.56497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.77136459D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64622 -0.73567 0.01922 0.10593 -0.03569 Iteration 1 RMS(Cart)= 0.00047686 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 -0.00001 0.00000 -0.00002 -0.00001 2.63328 R2 2.64566 0.00000 0.00003 -0.00003 0.00000 2.64566 R3 2.05651 0.00000 -0.00001 0.00000 -0.00001 2.05650 R4 2.65766 0.00001 0.00002 -0.00001 0.00001 2.65767 R5 2.05952 0.00000 0.00002 -0.00002 0.00000 2.05951 R6 2.65449 -0.00001 0.00001 -0.00003 -0.00003 2.65446 R7 2.84441 0.00001 0.00002 0.00001 0.00003 2.84443 R8 2.66272 0.00001 -0.00002 0.00003 0.00001 2.66273 R9 2.81677 0.00000 -0.00002 0.00001 -0.00001 2.81677 R10 2.63284 0.00000 0.00000 -0.00001 -0.00001 2.63283 R11 2.05763 0.00000 -0.00001 0.00000 0.00000 2.05762 R12 2.05754 0.00000 -0.00001 0.00000 0.00000 2.05753 R13 2.09948 0.00000 0.00008 -0.00002 0.00006 2.09954 R14 2.69700 -0.00003 -0.00011 -0.00004 -0.00015 2.69685 R15 2.10123 0.00000 -0.00004 0.00003 -0.00002 2.10122 R16 2.09474 -0.00001 -0.00002 -0.00003 -0.00005 2.09469 R17 3.44449 0.00004 0.00006 0.00000 0.00006 3.44455 R18 2.09689 -0.00002 0.00005 -0.00004 0.00000 2.09689 R19 3.18865 -0.00002 0.00030 0.00005 0.00035 3.18901 R20 2.76696 -0.00001 -0.00006 0.00001 -0.00005 2.76692 A1 2.08932 0.00000 0.00000 0.00001 0.00001 2.08933 A2 2.09736 0.00000 0.00001 0.00001 0.00002 2.09738 A3 2.09650 0.00000 -0.00001 -0.00002 -0.00003 2.09647 A4 2.10890 0.00000 0.00000 0.00000 0.00000 2.10889 A5 2.08583 0.00000 -0.00001 0.00001 0.00000 2.08584 A6 2.08845 0.00000 0.00001 -0.00001 0.00000 2.08845 A7 2.08649 0.00000 -0.00001 0.00000 -0.00002 2.08647 A8 2.03707 0.00000 -0.00001 -0.00001 -0.00003 2.03705 A9 2.15927 0.00000 0.00002 0.00002 0.00004 2.15931 A10 2.08005 0.00000 0.00003 0.00001 0.00003 2.08008 A11 2.14755 -0.00001 -0.00006 -0.00003 -0.00008 2.14747 A12 2.05541 0.00000 0.00003 0.00002 0.00005 2.05546 A13 2.10892 -0.00001 -0.00001 -0.00001 -0.00003 2.10890 A14 2.08766 0.00000 0.00000 0.00001 0.00001 2.08767 A15 2.08660 0.00000 0.00002 0.00000 0.00002 2.08661 A16 2.09269 0.00000 0.00001 0.00000 0.00000 2.09269 A17 2.09482 0.00000 -0.00001 -0.00002 -0.00002 2.09480 A18 2.09567 0.00000 0.00000 0.00002 0.00002 2.09569 A19 1.95277 -0.00001 -0.00008 -0.00002 -0.00010 1.95267 A20 1.99875 0.00001 0.00009 0.00006 0.00014 1.99890 A21 1.92913 0.00000 -0.00010 -0.00002 -0.00012 1.92901 A22 1.78354 0.00001 0.00007 0.00000 0.00006 1.78360 A23 1.90882 0.00000 0.00001 0.00000 0.00001 1.90884 A24 1.88407 -0.00001 0.00003 -0.00002 0.00001 1.88408 A25 1.93445 0.00000 0.00013 -0.00001 0.00012 1.93456 A26 1.98849 0.00000 -0.00004 -0.00006 -0.00011 1.98838 A27 1.91333 -0.00002 -0.00008 -0.00002 -0.00010 1.91322 A28 1.89411 0.00000 -0.00005 0.00003 -0.00002 1.89409 A29 1.85299 0.00001 -0.00007 0.00012 0.00004 1.85303 A30 1.87469 0.00001 0.00011 -0.00004 0.00008 1.87477 A31 2.05333 0.00001 -0.00004 0.00008 0.00003 2.05336 A32 1.69961 -0.00001 -0.00006 -0.00005 -0.00011 1.69950 A33 1.87638 -0.00001 0.00003 0.00001 0.00004 1.87642 A34 1.91445 0.00001 -0.00002 0.00006 0.00004 1.91449 D1 -0.00285 0.00000 0.00000 -0.00007 -0.00008 -0.00293 D2 3.13664 0.00000 -0.00007 0.00002 -0.00005 3.13659 D3 3.14115 0.00000 0.00001 -0.00011 -0.00010 3.14105 D4 -0.00255 0.00000 -0.00006 -0.00002 -0.00007 -0.00262 D5 0.00134 0.00000 0.00013 0.00000 0.00012 0.00147 D6 -3.13821 0.00000 0.00015 0.00000 0.00015 -3.13806 D7 3.14053 0.00000 0.00012 0.00003 0.00015 3.14068 D8 0.00098 0.00000 0.00014 0.00004 0.00018 0.00116 D9 0.00344 0.00000 -0.00018 0.00008 -0.00010 0.00335 D10 3.11745 0.00000 -0.00025 0.00002 -0.00023 3.11722 D11 -3.13604 0.00000 -0.00012 -0.00001 -0.00013 -3.13617 D12 -0.02204 0.00000 -0.00019 -0.00008 -0.00026 -0.02230 D13 -0.00251 0.00000 0.00023 -0.00001 0.00022 -0.00229 D14 -3.12347 0.00001 0.00032 0.00002 0.00034 -3.12313 D15 -3.11447 0.00000 0.00031 0.00006 0.00037 -3.11411 D16 0.04775 0.00000 0.00040 0.00009 0.00049 0.04823 D17 0.89515 0.00000 -0.00006 0.00038 0.00031 0.89547 D18 2.91413 0.00001 0.00002 0.00040 0.00042 2.91455 D19 -1.23667 0.00000 0.00004 0.00040 0.00045 -1.23623 D20 -2.27529 0.00000 -0.00014 0.00031 0.00017 -2.27512 D21 -0.25632 0.00001 -0.00005 0.00034 0.00028 -0.25603 D22 1.87606 0.00000 -0.00003 0.00034 0.00031 1.87637 D23 0.00105 0.00000 -0.00010 -0.00007 -0.00017 0.00088 D24 3.13944 0.00000 -0.00017 0.00005 -0.00012 3.13932 D25 3.12310 0.00000 -0.00020 -0.00010 -0.00029 3.12281 D26 -0.02169 0.00000 -0.00026 0.00002 -0.00024 -0.02193 D27 -2.52428 -0.00001 -0.00058 -0.00040 -0.00098 -2.52525 D28 -0.38207 -0.00001 -0.00057 -0.00042 -0.00099 -0.38306 D29 1.71907 -0.00001 -0.00051 -0.00052 -0.00104 1.71803 D30 0.63767 0.00000 -0.00048 -0.00037 -0.00086 0.63681 D31 2.77987 -0.00001 -0.00048 -0.00039 -0.00087 2.77900 D32 -1.40217 -0.00001 -0.00042 -0.00049 -0.00092 -1.40309 D33 -0.00046 0.00000 -0.00008 0.00008 0.00000 -0.00046 D34 3.13909 0.00000 -0.00010 0.00007 -0.00003 3.13906 D35 -3.13885 0.00000 -0.00001 -0.00004 -0.00005 -3.13890 D36 0.00070 0.00000 -0.00003 -0.00005 -0.00008 0.00062 D37 0.86724 0.00000 -0.00017 -0.00037 -0.00054 0.86670 D38 2.98217 0.00000 -0.00018 -0.00036 -0.00054 2.98163 D39 -1.28948 0.00000 -0.00012 -0.00037 -0.00049 -1.28997 D40 0.77629 0.00000 0.00034 0.00030 0.00064 0.77693 D41 -1.20287 0.00000 0.00038 0.00025 0.00063 -1.20224 D42 2.94040 0.00000 0.00044 0.00026 0.00070 2.94111 D43 0.96124 0.00000 0.00048 0.00021 0.00069 0.96194 D44 -1.34639 0.00002 0.00039 0.00040 0.00079 -1.34560 D45 2.95764 0.00002 0.00043 0.00034 0.00077 2.95841 D46 -1.06435 0.00000 0.00003 0.00006 0.00009 -1.06426 D47 0.88390 0.00000 0.00003 0.00007 0.00010 0.88400 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002181 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-4.616532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737190 -1.849932 0.217603 2 6 0 -3.350203 -1.770730 0.326010 3 6 0 -2.686140 -0.538043 0.194096 4 6 0 -3.431533 0.628097 -0.045975 5 6 0 -4.833614 0.537438 -0.152696 6 6 0 -5.481851 -0.688876 -0.022160 7 1 0 -0.710937 -1.325397 -0.280346 8 1 0 -5.239972 -2.809523 0.321001 9 1 0 -2.774135 -2.675882 0.517356 10 6 0 -1.190181 -0.554194 0.359929 11 6 0 -2.807045 1.970141 -0.221269 12 1 0 -5.418543 1.437232 -0.336590 13 1 0 -6.566113 -0.744383 -0.104488 14 1 0 -3.447445 2.763082 0.214421 15 8 0 -0.534126 0.640027 -0.064423 16 16 0 -1.139731 2.109809 0.501972 17 8 0 -1.285082 2.055341 1.957911 18 1 0 -2.720426 2.202379 -1.302856 19 1 0 -0.917684 -0.735815 1.422528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393469 0.000000 3 C 2.434833 1.406378 0.000000 4 C 2.813333 2.428860 1.404680 0.000000 5 C 2.417841 2.785194 2.426637 1.409056 0.000000 6 C 1.400020 2.415688 2.808116 2.436962 1.393232 7 H 4.090697 2.744397 2.178635 3.357486 4.525806 8 H 1.088253 2.156465 3.420202 3.901583 3.404653 9 H 2.150728 1.089848 2.163931 3.415523 3.875030 10 C 3.778950 2.479275 1.505209 2.566365 3.837845 11 C 4.302444 3.819510 2.545218 1.490569 2.482806 12 H 3.402473 3.874027 3.413116 2.165032 1.088847 13 H 2.161236 3.403056 3.896911 3.422384 2.155676 14 H 4.789922 4.536228 3.387835 2.150865 2.647590 15 O 4.893381 3.727530 2.466951 2.897491 4.301618 16 S 5.357436 4.469422 3.081767 2.783536 4.067642 17 O 5.495168 4.643990 3.435061 3.264941 4.398952 18 H 4.774972 4.339980 3.122812 2.136302 2.925827 19 H 4.157130 2.861914 2.162313 3.214995 4.408743 6 7 8 9 10 6 C 0.000000 7 H 4.820107 0.000000 8 H 2.161807 4.803790 0.000000 9 H 3.401617 2.591703 2.477250 0.000000 10 C 4.310749 1.111027 4.635605 2.652405 0.000000 11 C 3.776851 3.906115 5.390582 4.704486 3.053573 12 H 2.150165 5.458648 4.301074 4.963852 4.725459 13 H 1.088799 5.886559 2.490881 4.300753 5.399305 14 H 4.013825 4.944586 5.854779 5.488848 4.015064 15 O 5.123256 1.985139 5.847472 4.043682 1.427112 16 S 5.192432 3.549159 6.406602 5.057110 2.668265 17 O 5.391129 4.094975 6.479778 5.164973 3.061409 18 H 4.198214 4.186739 5.839879 5.207062 3.564436 19 H 4.787582 1.813872 4.918923 2.833657 1.111916 11 12 13 14 15 11 C 0.000000 12 H 2.667810 0.000000 13 H 4.638197 2.475931 0.000000 14 H 1.108464 2.438589 4.704265 0.000000 15 O 2.638175 4.956525 6.188947 3.615598 0.000000 16 S 1.822778 4.411777 6.161154 2.415573 1.687550 17 O 2.659409 4.767839 6.323071 2.866439 2.580094 18 H 1.109626 2.966303 4.990872 1.773436 2.958813 19 H 3.686998 5.298524 5.851205 4.483469 2.061815 16 17 18 19 16 S 0.000000 17 O 1.464189 0.000000 18 H 2.400952 3.565731 0.000000 19 H 2.999051 2.865687 4.394381 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 3.063977 0.529711 0.266081 2 6 0 1.921268 1.319846 0.158111 3 6 0 0.665093 0.739846 -0.093928 4 6 0 0.561323 -0.653927 -0.234484 5 6 0 1.722595 -1.444061 -0.122342 6 6 0 2.962717 -0.859578 0.125796 7 1 0 -0.327314 2.523849 -0.854791 8 1 0 4.030734 0.989887 0.460799 9 1 0 2.003105 2.400577 0.272539 10 6 0 -0.511482 1.676275 -0.160470 11 6 0 -0.725455 -1.347902 -0.524994 12 1 0 1.649967 -2.525337 -0.227958 13 1 0 3.851769 -1.482117 0.212489 14 1 0 -0.770639 -2.327525 -0.008283 15 8 0 -1.699436 1.097676 -0.699576 16 16 0 -2.204221 -0.384316 -0.069723 17 8 0 -2.248713 -0.309783 1.391891 18 1 0 -0.793459 -1.567651 -1.610515 19 1 0 -0.751648 2.072959 0.850134 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1565623 0.7349212 0.6136464 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 343.0497353229 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 -0.000023 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780068050902E-01 A.U. after 11 cycles NFock= 10 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 0.000006462 -0.000001335 0.000000107 2 6 -0.000003479 -0.000012841 0.000001596 3 6 -0.000003786 0.000009366 -0.000006072 4 6 -0.000000861 -0.000008229 0.000010240 5 6 -0.000006419 0.000002145 0.000004446 6 6 0.000000711 0.000006323 0.000000643 7 1 -0.000002504 0.000006316 0.000003307 8 1 -0.000001492 -0.000001521 -0.000000030 9 1 -0.000000908 0.000002838 0.000001491 10 6 -0.000001308 -0.000004455 -0.000019322 11 6 -0.000030173 0.000046418 -0.000030729 12 1 0.000001093 -0.000000705 0.000000363 13 1 -0.000001925 -0.000000671 -0.000000488 14 1 0.000002724 -0.000008918 -0.000003291 15 8 -0.000031213 0.000086555 0.000028589 16 16 0.000049042 -0.000076863 -0.000007025 17 8 -0.000002082 -0.000005756 -0.000002454 18 1 0.000016149 -0.000033128 0.000012189 19 1 0.000009970 -0.000005539 0.000006441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086555 RMS 0.000020770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085912 RMS 0.000010344 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 Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -8.65D-08 DEPred=-4.62D-08 R= 1.87D+00 Trust test= 1.87D+00 RLast= 3.34D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00298 0.00368 0.01291 0.01429 0.01888 Eigenvalues --- 0.02005 0.02029 0.02154 0.02171 0.02198 Eigenvalues --- 0.02297 0.04961 0.05767 0.06231 0.07665 Eigenvalues --- 0.08157 0.09362 0.10419 0.11433 0.11719 Eigenvalues --- 0.14525 0.16000 0.16027 0.16066 0.16075 Eigenvalues --- 0.18346 0.21587 0.22001 0.22514 0.23628 Eigenvalues --- 0.24466 0.25364 0.33551 0.33580 0.33684 Eigenvalues --- 0.33718 0.33965 0.34533 0.35097 0.37470 Eigenvalues --- 0.38035 0.40151 0.40491 0.42266 0.44498 Eigenvalues --- 0.45477 0.46315 0.48664 0.53238 0.55435 Eigenvalues --- 0.72802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.38015336D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.84335 -1.77958 -0.34749 0.45358 -0.16986 Iteration 1 RMS(Cart)= 0.00110801 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00000 -0.00004 0.00001 -0.00003 2.63325 R2 2.64566 0.00001 0.00001 0.00004 0.00005 2.64570 R3 2.05650 0.00000 0.00000 0.00001 0.00000 2.05650 R4 2.65767 0.00001 0.00003 0.00001 0.00005 2.65772 R5 2.05951 0.00000 -0.00002 0.00001 -0.00001 2.05950 R6 2.65446 -0.00001 -0.00007 0.00002 -0.00004 2.65442 R7 2.84443 0.00000 0.00002 0.00002 0.00004 2.84448 R8 2.66273 0.00000 0.00000 0.00002 0.00001 2.66274 R9 2.81677 0.00001 0.00004 0.00000 0.00004 2.81680 R10 2.63283 0.00000 -0.00003 0.00001 -0.00002 2.63281 R11 2.05762 0.00000 -0.00002 0.00001 -0.00002 2.05761 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05754 R13 2.09954 -0.00001 0.00008 -0.00001 0.00006 2.09960 R14 2.69685 0.00000 -0.00024 0.00002 -0.00022 2.69663 R15 2.10122 0.00001 0.00001 0.00001 0.00002 2.10123 R16 2.09469 -0.00001 -0.00010 -0.00001 -0.00011 2.09458 R17 3.44455 0.00002 0.00011 0.00002 0.00013 3.44468 R18 2.09689 -0.00002 -0.00007 0.00001 -0.00006 2.09683 R19 3.18901 -0.00009 0.00038 0.00000 0.00038 3.18939 R20 2.76692 0.00000 -0.00010 0.00001 -0.00009 2.76683 A1 2.08933 0.00000 0.00002 0.00000 0.00002 2.08935 A2 2.09738 0.00000 0.00004 -0.00001 0.00003 2.09741 A3 2.09647 0.00000 -0.00006 0.00001 -0.00005 2.09642 A4 2.10889 0.00000 -0.00003 0.00000 -0.00003 2.10886 A5 2.08584 0.00000 0.00002 0.00000 0.00003 2.08587 A6 2.08845 0.00000 0.00001 -0.00001 0.00000 2.08845 A7 2.08647 0.00000 -0.00001 0.00000 -0.00001 2.08646 A8 2.03705 0.00000 -0.00005 -0.00002 -0.00006 2.03698 A9 2.15931 -0.00001 0.00006 0.00002 0.00007 2.15938 A10 2.08008 0.00000 0.00006 0.00000 0.00006 2.08014 A11 2.14747 -0.00001 -0.00012 -0.00003 -0.00015 2.14732 A12 2.05546 0.00000 0.00005 0.00003 0.00008 2.05554 A13 2.10890 0.00000 -0.00006 0.00000 -0.00006 2.10884 A14 2.08767 0.00000 0.00001 -0.00001 0.00001 2.08768 A15 2.08661 0.00000 0.00004 0.00000 0.00005 2.08666 A16 2.09269 0.00000 0.00002 0.00000 0.00001 2.09271 A17 2.09480 0.00000 -0.00005 0.00001 -0.00004 2.09475 A18 2.09569 0.00000 0.00003 0.00000 0.00003 2.09572 A19 1.95267 0.00000 -0.00012 -0.00003 -0.00016 1.95251 A20 1.99890 0.00000 0.00021 0.00006 0.00027 1.99917 A21 1.92901 0.00001 -0.00012 -0.00001 -0.00014 1.92887 A22 1.78360 0.00000 0.00010 -0.00001 0.00010 1.78370 A23 1.90884 0.00000 -0.00005 0.00002 -0.00003 1.90881 A24 1.88408 -0.00001 -0.00001 -0.00003 -0.00004 1.88404 A25 1.93456 0.00000 0.00008 0.00004 0.00012 1.93468 A26 1.98838 0.00000 -0.00021 -0.00011 -0.00032 1.98806 A27 1.91322 -0.00001 -0.00021 0.00003 -0.00018 1.91305 A28 1.89409 0.00001 -0.00001 0.00005 0.00004 1.89413 A29 1.85303 0.00001 0.00030 0.00005 0.00034 1.85338 A30 1.87477 0.00000 0.00009 -0.00005 0.00004 1.87481 A31 2.05336 0.00001 0.00015 0.00008 0.00023 2.05358 A32 1.69950 0.00000 -0.00019 -0.00006 -0.00025 1.69925 A33 1.87642 0.00000 0.00006 0.00001 0.00007 1.87649 A34 1.91449 0.00001 0.00015 0.00007 0.00022 1.91470 D1 -0.00293 0.00000 -0.00015 0.00004 -0.00011 -0.00304 D2 3.13659 0.00000 -0.00011 -0.00007 -0.00018 3.13641 D3 3.14105 0.00000 -0.00020 0.00009 -0.00011 3.14094 D4 -0.00262 0.00000 -0.00016 -0.00001 -0.00018 -0.00280 D5 0.00147 0.00000 0.00021 0.00001 0.00022 0.00169 D6 -3.13806 0.00000 0.00024 0.00000 0.00025 -3.13781 D7 3.14068 0.00000 0.00027 -0.00004 0.00022 3.14090 D8 0.00116 0.00000 0.00030 -0.00005 0.00025 0.00140 D9 0.00335 0.00000 -0.00012 -0.00005 -0.00018 0.00317 D10 3.11722 0.00000 -0.00026 -0.00006 -0.00032 3.11690 D11 -3.13617 0.00000 -0.00016 0.00005 -0.00011 -3.13628 D12 -0.02230 0.00000 -0.00030 0.00005 -0.00025 -0.02255 D13 -0.00229 0.00000 0.00033 0.00002 0.00035 -0.00194 D14 -3.12313 0.00001 0.00048 0.00001 0.00049 -3.12264 D15 -3.11411 0.00000 0.00047 0.00003 0.00050 -3.11361 D16 0.04823 0.00000 0.00063 0.00001 0.00064 0.04887 D17 0.89547 0.00000 0.00063 0.00055 0.00118 0.89664 D18 2.91455 0.00001 0.00082 0.00056 0.00138 2.91593 D19 -1.23623 0.00001 0.00087 0.00055 0.00142 -1.23480 D20 -2.27512 0.00001 0.00049 0.00054 0.00103 -2.27409 D21 -0.25603 0.00001 0.00068 0.00055 0.00123 -0.25481 D22 1.87637 0.00001 0.00073 0.00054 0.00127 1.87764 D23 0.00088 0.00000 -0.00027 0.00003 -0.00024 0.00064 D24 3.13932 0.00000 -0.00018 -0.00006 -0.00024 3.13908 D25 3.12281 0.00000 -0.00041 0.00004 -0.00037 3.12244 D26 -0.02193 0.00000 -0.00033 -0.00005 -0.00038 -0.02230 D27 -2.52525 0.00000 -0.00143 -0.00055 -0.00198 -2.52723 D28 -0.38306 0.00000 -0.00153 -0.00054 -0.00207 -0.38514 D29 1.71803 -0.00001 -0.00171 -0.00065 -0.00236 1.71567 D30 0.63681 0.00000 -0.00128 -0.00056 -0.00184 0.63497 D31 2.77900 0.00000 -0.00138 -0.00055 -0.00194 2.77707 D32 -1.40309 -0.00001 -0.00156 -0.00066 -0.00222 -1.40531 D33 -0.00046 0.00000 0.00000 -0.00005 -0.00005 -0.00051 D34 3.13906 0.00000 -0.00004 -0.00004 -0.00007 3.13899 D35 -3.13890 0.00000 -0.00009 0.00004 -0.00005 -3.13895 D36 0.00062 0.00000 -0.00012 0.00005 -0.00007 0.00055 D37 0.86670 0.00000 -0.00095 -0.00050 -0.00146 0.86524 D38 2.98163 0.00000 -0.00092 -0.00052 -0.00144 2.98019 D39 -1.28997 0.00000 -0.00094 -0.00051 -0.00144 -1.29142 D40 0.77693 0.00001 0.00103 0.00048 0.00152 0.77845 D41 -1.20224 0.00000 0.00093 0.00043 0.00137 -1.20087 D42 2.94111 0.00001 0.00098 0.00050 0.00148 2.94259 D43 0.96194 0.00000 0.00088 0.00044 0.00132 0.96326 D44 -1.34560 0.00002 0.00137 0.00055 0.00192 -1.34368 D45 2.95841 0.00002 0.00127 0.00050 0.00177 2.96018 D46 -1.06426 0.00000 0.00013 0.00000 0.00013 -1.06413 D47 0.88400 0.00000 0.00015 0.00000 0.00015 0.88416 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004625 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-6.902107D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.737077 -1.849799 0.217818 2 6 0 -3.350066 -1.770664 0.325764 3 6 0 -2.686026 -0.537945 0.193768 4 6 0 -3.431477 0.628169 -0.046116 5 6 0 -4.833624 0.537637 -0.152167 6 6 0 -5.481825 -0.688661 -0.021421 7 1 0 -0.710894 -1.324650 -0.281740 8 1 0 -5.239884 -2.809385 0.321163 9 1 0 -2.773949 -2.675830 0.516864 10 6 0 -1.190036 -0.554155 0.359521 11 6 0 -2.806802 1.970064 -0.222055 12 1 0 -5.418569 1.437486 -0.335689 13 1 0 -6.566135 -0.744152 -0.103148 14 1 0 -3.447626 2.763492 0.211973 15 8 0 -0.533837 0.640454 -0.063117 16 16 0 -1.140400 2.110025 0.503402 17 8 0 -1.287503 2.055091 1.959099 18 1 0 -2.718602 2.200826 -1.303797 19 1 0 -0.917621 -0.737230 1.421900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393454 0.000000 3 C 2.434820 1.406403 0.000000 4 C 2.813287 2.428852 1.404657 0.000000 5 C 2.417862 2.785249 2.426669 1.409064 0.000000 6 C 1.400045 2.415712 2.808115 2.436920 1.393221 7 H 4.090904 2.744671 2.178569 3.357170 4.525683 8 H 1.088255 2.156472 3.420213 3.901539 3.404650 9 H 2.150728 1.089842 2.163949 3.415509 3.875078 10 C 3.778925 2.479266 1.505232 2.566415 3.837912 11 C 4.302418 3.819462 2.545114 1.490589 2.482889 12 H 3.402505 3.874074 3.413127 2.165036 1.088839 13 H 2.161233 3.403056 3.896912 3.422368 2.155686 14 H 4.790112 4.536633 3.388193 2.150924 2.647267 15 O 4.893619 3.727715 2.467090 2.897716 4.301938 16 S 5.357038 4.469220 3.081652 2.783325 4.067196 17 O 5.493613 4.643097 3.434544 3.263987 4.397168 18 H 4.774633 4.339004 3.121639 2.136165 2.926734 19 H 4.156426 2.861170 2.162241 3.215410 4.408861 6 7 8 9 10 6 C 0.000000 7 H 4.820169 0.000000 8 H 2.161798 4.804132 0.000000 9 H 3.401644 2.592229 2.477291 0.000000 10 C 4.310761 1.111060 4.635601 2.652365 0.000000 11 C 3.776880 3.905321 5.390557 4.704403 3.053497 12 H 2.150178 5.458434 4.301081 4.963893 4.725509 13 H 1.088801 5.886656 2.490817 4.300752 5.399315 14 H 4.013701 4.944326 5.855003 5.489355 4.015627 15 O 5.123560 1.985139 5.847729 4.043787 1.426993 16 S 5.191922 3.549354 6.406213 5.056982 2.668524 17 O 5.389153 4.095910 6.478215 5.164414 3.062076 18 H 4.198693 4.183835 5.839484 5.205732 3.562733 19 H 4.787222 1.813888 4.918069 2.832528 1.111925 11 12 13 14 15 11 C 0.000000 12 H 2.667935 0.000000 13 H 4.638286 2.475990 0.000000 14 H 1.108406 2.437795 4.704037 0.000000 15 O 2.638085 4.956830 6.189294 3.615679 0.000000 16 S 1.822847 4.411249 6.160587 2.415625 1.687750 17 O 2.659498 4.765836 6.320805 2.867126 2.580419 18 H 1.109593 2.968121 4.991790 1.773592 2.957575 19 H 3.687958 5.298778 5.850772 4.485521 2.061693 16 17 18 19 16 S 0.000000 17 O 1.464141 0.000000 18 H 2.401028 3.565918 0.000000 19 H 3.000021 2.867481 4.393761 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 3.063724 0.529489 0.266407 2 6 0 1.921187 1.319801 0.158099 3 6 0 0.664999 0.739962 -0.094380 4 6 0 0.561149 -0.653752 -0.235231 5 6 0 1.722215 -1.444121 -0.122536 6 6 0 2.962296 -0.859817 0.126165 7 1 0 -0.327341 2.523677 -0.855817 8 1 0 4.030522 0.989482 0.461360 9 1 0 2.003115 2.400505 0.272656 10 6 0 -0.511455 1.676586 -0.160838 11 6 0 -0.725627 -1.347325 -0.526809 12 1 0 1.649427 -2.525377 -0.228162 13 1 0 3.851225 -1.482464 0.213362 14 1 0 -0.770724 -2.327898 -0.012022 15 8 0 -1.699969 1.098208 -0.698632 16 16 0 -2.204121 -0.384355 -0.069077 17 8 0 -2.247115 -0.311036 1.392595 18 1 0 -0.793816 -1.564584 -1.612786 19 1 0 -0.750730 2.074028 0.849688 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1558843 0.7350576 0.6137606 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 343.0523388405 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000176 -0.000061 0.000003 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780069620033E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-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 -0.000005201 0.000006435 -0.000004584 2 6 -0.000000328 0.000001842 0.000004653 3 6 -0.000002033 -0.000005503 0.000001287 4 6 -0.000003787 0.000012104 0.000007238 5 6 0.000004185 -0.000005773 0.000006144 6 6 0.000001584 -0.000005100 0.000003520 7 1 0.000000530 0.000017692 0.000007832 8 1 0.000000987 -0.000001709 0.000003708 9 1 -0.000000564 0.000001114 0.000000408 10 6 -0.000033960 -0.000056302 -0.000007370 11 6 -0.000001460 0.000001139 -0.000004062 12 1 -0.000000953 0.000000625 -0.000001583 13 1 -0.000000508 0.000001118 -0.000003856 14 1 -0.000004617 0.000006410 -0.000011612 15 8 -0.000032252 0.000191109 0.000033928 16 16 0.000049483 -0.000139981 -0.000056804 17 8 0.000000922 -0.000011883 0.000012126 18 1 0.000014863 -0.000009511 0.000003502 19 1 0.000013110 -0.000003825 0.000005525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191109 RMS 0.000035123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157939 RMS 0.000017646 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.57D-07 DEPred=-6.90D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 7.71D-03 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00135 0.00358 0.01330 0.01525 0.01874 Eigenvalues --- 0.02010 0.02028 0.02156 0.02173 0.02200 Eigenvalues --- 0.02298 0.04909 0.05462 0.05832 0.07061 Eigenvalues --- 0.07938 0.09395 0.10176 0.11325 0.11871 Eigenvalues --- 0.14362 0.16001 0.16030 0.16073 0.16080 Eigenvalues --- 0.18203 0.21639 0.22001 0.22453 0.23538 Eigenvalues --- 0.24468 0.25724 0.33549 0.33643 0.33677 Eigenvalues --- 0.33699 0.33951 0.34488 0.35630 0.37264 Eigenvalues --- 0.37886 0.39734 0.40476 0.42246 0.44461 Eigenvalues --- 0.45324 0.46402 0.48666 0.53455 0.54798 Eigenvalues --- 0.90806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.04915427D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.53921 -1.97014 0.05404 0.45407 -0.07719 Iteration 1 RMS(Cart)= 0.00186131 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63325 0.00000 -0.00004 -0.00001 -0.00004 2.63320 R2 2.64570 0.00000 0.00006 -0.00002 0.00004 2.64574 R3 2.05650 0.00000 0.00001 -0.00001 0.00000 2.05651 R4 2.65772 0.00000 0.00006 0.00000 0.00005 2.65777 R5 2.05950 0.00000 -0.00003 0.00001 -0.00002 2.05949 R6 2.65442 0.00000 -0.00006 -0.00001 -0.00006 2.65435 R7 2.84448 0.00000 0.00005 -0.00001 0.00004 2.84451 R8 2.66274 0.00000 0.00004 -0.00003 0.00000 2.66275 R9 2.81680 0.00000 0.00007 -0.00003 0.00005 2.81685 R10 2.63281 0.00000 -0.00003 -0.00001 -0.00004 2.63277 R11 2.05761 0.00000 -0.00002 0.00000 -0.00002 2.05759 R12 2.05754 0.00000 0.00001 -0.00001 0.00000 2.05754 R13 2.09960 -0.00002 0.00003 0.00001 0.00004 2.09964 R14 2.69663 0.00005 -0.00022 0.00003 -0.00019 2.69644 R15 2.10123 0.00001 0.00006 -0.00002 0.00003 2.10126 R16 2.09458 0.00000 -0.00014 -0.00002 -0.00016 2.09442 R17 3.44468 0.00000 0.00013 0.00003 0.00016 3.44484 R18 2.09683 0.00000 -0.00012 0.00003 -0.00009 2.09674 R19 3.18939 -0.00016 0.00027 -0.00003 0.00024 3.18963 R20 2.76683 0.00001 -0.00008 -0.00003 -0.00012 2.76671 A1 2.08935 0.00000 0.00003 0.00000 0.00003 2.08938 A2 2.09741 0.00000 0.00003 0.00000 0.00003 2.09745 A3 2.09642 0.00000 -0.00006 0.00000 -0.00006 2.09636 A4 2.10886 0.00000 -0.00004 0.00001 -0.00004 2.10883 A5 2.08587 0.00000 0.00005 -0.00001 0.00004 2.08591 A6 2.08845 0.00000 -0.00001 0.00000 0.00000 2.08845 A7 2.08646 0.00000 -0.00001 -0.00001 -0.00002 2.08644 A8 2.03698 0.00001 -0.00008 -0.00002 -0.00010 2.03689 A9 2.15938 -0.00001 0.00008 0.00003 0.00011 2.15949 A10 2.08014 0.00000 0.00007 0.00001 0.00008 2.08022 A11 2.14732 -0.00001 -0.00016 -0.00007 -0.00023 2.14709 A12 2.05554 0.00001 0.00009 0.00006 0.00015 2.05569 A13 2.10884 0.00000 -0.00007 0.00001 -0.00006 2.10878 A14 2.08768 0.00000 0.00001 -0.00001 0.00000 2.08768 A15 2.08666 0.00000 0.00006 0.00000 0.00006 2.08672 A16 2.09271 0.00000 0.00002 0.00000 0.00001 2.09272 A17 2.09475 0.00000 -0.00005 0.00000 -0.00005 2.09470 A18 2.09572 0.00000 0.00003 0.00000 0.00003 2.09576 A19 1.95251 0.00001 -0.00015 -0.00002 -0.00017 1.95234 A20 1.99917 0.00000 0.00031 0.00009 0.00039 1.99957 A21 1.92887 0.00001 -0.00011 0.00000 -0.00011 1.92876 A22 1.78370 0.00000 0.00009 -0.00001 0.00008 1.78378 A23 1.90881 -0.00001 -0.00005 0.00002 -0.00003 1.90878 A24 1.88404 -0.00001 -0.00007 -0.00009 -0.00015 1.88389 A25 1.93468 -0.00001 0.00006 0.00009 0.00015 1.93483 A26 1.98806 0.00000 -0.00042 -0.00016 -0.00059 1.98747 A27 1.91305 0.00001 -0.00019 0.00002 -0.00017 1.91288 A28 1.89413 0.00001 0.00009 0.00005 0.00015 1.89427 A29 1.85338 0.00000 0.00055 -0.00002 0.00053 1.85391 A30 1.87481 -0.00001 -0.00002 0.00003 0.00001 1.87482 A31 2.05358 0.00000 0.00035 0.00006 0.00040 2.05399 A32 1.69925 0.00002 -0.00031 -0.00012 -0.00043 1.69882 A33 1.87649 0.00000 0.00008 0.00005 0.00013 1.87662 A34 1.91470 0.00000 0.00031 0.00006 0.00037 1.91508 D1 -0.00304 0.00000 -0.00013 -0.00002 -0.00016 -0.00319 D2 3.13641 0.00000 -0.00022 0.00006 -0.00016 3.13625 D3 3.14094 0.00000 -0.00013 -0.00003 -0.00016 3.14078 D4 -0.00280 0.00000 -0.00021 0.00005 -0.00016 -0.00296 D5 0.00169 0.00000 0.00021 -0.00003 0.00018 0.00187 D6 -3.13781 0.00000 0.00023 -0.00001 0.00022 -3.13759 D7 3.14090 0.00000 0.00020 -0.00002 0.00018 3.14109 D8 0.00140 0.00000 0.00022 0.00000 0.00022 0.00163 D9 0.00317 0.00000 -0.00012 0.00004 -0.00008 0.00309 D10 3.11690 0.00000 -0.00025 0.00003 -0.00022 3.11668 D11 -3.13628 0.00000 -0.00004 -0.00004 -0.00008 -3.13636 D12 -0.02255 0.00000 -0.00017 -0.00004 -0.00021 -0.02276 D13 -0.00194 0.00000 0.00030 -0.00001 0.00029 -0.00165 D14 -3.12264 0.00000 0.00041 -0.00001 0.00040 -3.12225 D15 -3.11361 0.00000 0.00044 0.00000 0.00044 -3.11317 D16 0.04887 0.00000 0.00056 -0.00001 0.00055 0.04942 D17 0.89664 0.00001 0.00171 0.00074 0.00244 0.89909 D18 2.91593 0.00001 0.00192 0.00077 0.00269 2.91862 D19 -1.23480 0.00000 0.00196 0.00072 0.00268 -1.23212 D20 -2.27409 0.00001 0.00157 0.00073 0.00230 -2.27180 D21 -0.25481 0.00001 0.00177 0.00077 0.00254 -0.25227 D22 1.87764 0.00001 0.00182 0.00072 0.00253 1.88018 D23 0.00064 0.00000 -0.00022 -0.00004 -0.00026 0.00038 D24 3.13908 0.00000 -0.00022 0.00001 -0.00021 3.13887 D25 3.12244 0.00000 -0.00034 -0.00003 -0.00037 3.12207 D26 -0.02230 0.00000 -0.00033 0.00001 -0.00032 -0.02262 D27 -2.52723 0.00000 -0.00231 -0.00078 -0.00309 -2.53032 D28 -0.38514 0.00000 -0.00245 -0.00077 -0.00322 -0.38836 D29 1.71567 -0.00001 -0.00290 -0.00082 -0.00372 1.71195 D30 0.63497 0.00000 -0.00220 -0.00078 -0.00298 0.63199 D31 2.77707 0.00001 -0.00234 -0.00077 -0.00311 2.77396 D32 -1.40531 0.00000 -0.00279 -0.00082 -0.00361 -1.40892 D33 -0.00051 0.00000 -0.00003 0.00006 0.00003 -0.00048 D34 3.13899 0.00000 -0.00005 0.00004 -0.00001 3.13898 D35 -3.13895 0.00000 -0.00004 0.00001 -0.00003 -3.13897 D36 0.00055 0.00000 -0.00006 -0.00001 -0.00006 0.00048 D37 0.86524 0.00000 -0.00189 -0.00064 -0.00253 0.86271 D38 2.98019 0.00001 -0.00186 -0.00062 -0.00248 2.97771 D39 -1.29142 0.00000 -0.00190 -0.00063 -0.00253 -1.29395 D40 0.77845 0.00002 0.00189 0.00075 0.00264 0.78109 D41 -1.20087 0.00001 0.00165 0.00072 0.00236 -1.19851 D42 2.94259 0.00002 0.00174 0.00079 0.00252 2.94511 D43 0.96326 0.00001 0.00150 0.00075 0.00225 0.96551 D44 -1.34368 0.00001 0.00242 0.00080 0.00322 -1.34046 D45 2.96018 0.00001 0.00218 0.00077 0.00295 2.96312 D46 -1.06413 -0.00001 0.00011 -0.00008 0.00003 -1.06410 D47 0.88416 0.00000 0.00015 -0.00006 0.00009 0.88425 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.007787 0.001800 NO RMS Displacement 0.001861 0.001200 NO Predicted change in Energy=-8.971096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736925 -1.849521 0.218442 2 6 0 -3.349879 -1.770479 0.325703 3 6 0 -2.685847 -0.537772 0.193276 4 6 0 -3.431369 0.628293 -0.046427 5 6 0 -4.833600 0.537919 -0.151541 6 6 0 -5.481765 -0.688326 -0.020341 7 1 0 -0.710857 -1.323151 -0.284589 8 1 0 -5.239769 -2.809071 0.321958 9 1 0 -2.773701 -2.675640 0.516596 10 6 0 -1.189793 -0.554116 0.358608 11 6 0 -2.806404 1.969964 -0.223244 12 1 0 -5.418559 1.437816 -0.334726 13 1 0 -6.566134 -0.743799 -0.101315 14 1 0 -3.448012 2.764103 0.208102 15 8 0 -0.533474 0.641361 -0.061041 16 16 0 -1.141580 2.110252 0.505972 17 8 0 -1.291623 2.054200 1.961264 18 1 0 -2.715468 2.198532 -1.305179 19 1 0 -0.917190 -0.739794 1.420505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393431 0.000000 3 C 2.434798 1.406429 0.000000 4 C 2.813218 2.428833 1.404624 0.000000 5 C 2.417872 2.785300 2.426696 1.409066 0.000000 6 C 1.400063 2.415728 2.808106 2.436861 1.393201 7 H 4.091373 2.745358 2.178477 3.356492 4.525295 8 H 1.088257 2.156472 3.420216 3.901473 3.404632 9 H 2.150724 1.089833 2.163963 3.415479 3.875119 10 C 3.778872 2.479232 1.505251 2.566478 3.837984 11 C 4.302379 3.819374 2.544948 1.490612 2.483026 12 H 3.402530 3.874115 3.413129 2.165033 1.088829 13 H 2.161220 3.403045 3.896904 3.422339 2.155690 14 H 4.790295 4.537168 3.388730 2.150987 2.646713 15 O 4.894038 3.728093 2.467335 2.897962 4.302322 16 S 5.356210 4.468686 3.081326 2.782891 4.066395 17 O 5.490590 4.641083 3.433360 3.262292 4.394161 18 H 4.774353 4.337661 3.119872 2.136029 2.928310 19 H 4.155337 2.859873 2.162186 3.216310 4.409325 6 7 8 9 10 6 C 0.000000 7 H 4.820207 0.000000 8 H 2.161779 4.804883 0.000000 9 H 3.401665 2.593540 2.477333 0.000000 10 C 4.310759 1.111079 4.635566 2.652280 0.000000 11 C 3.776935 3.903804 5.390518 4.704260 3.053352 12 H 2.150190 5.457830 4.301076 4.963924 4.725566 13 H 1.088802 5.886723 2.490733 4.300741 5.399311 14 H 4.013428 4.943724 5.855222 5.490051 4.016564 15 O 5.123994 1.985131 5.848195 4.044104 1.426893 16 S 5.190979 3.549474 6.405369 5.056549 2.668875 17 O 5.385676 4.097273 6.475074 5.162849 3.063036 18 H 4.199662 4.178794 5.839157 5.203826 3.559908 19 H 4.786860 1.813897 4.916645 2.830403 1.111941 11 12 13 14 15 11 C 0.000000 12 H 2.668139 0.000000 13 H 4.638421 2.476056 0.000000 14 H 1.108322 2.436545 4.703594 0.000000 15 O 2.637746 4.957147 6.189772 3.615661 0.000000 16 S 1.822931 4.410385 6.159562 2.415757 1.687880 17 O 2.659649 4.762678 6.316922 2.868371 2.580819 18 H 1.109548 2.971055 4.993419 1.773841 2.955293 19 H 3.689692 5.299542 5.850344 4.489128 2.061506 16 17 18 19 16 S 0.000000 17 O 1.464080 0.000000 18 H 2.401080 3.566205 0.000000 19 H 3.001580 2.870370 4.392825 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 3.063196 0.529205 0.267128 2 6 0 1.920898 1.319745 0.158262 3 6 0 0.664766 0.740147 -0.095193 4 6 0 0.560841 -0.653478 -0.236537 5 6 0 1.721632 -1.444141 -0.123024 6 6 0 2.961609 -0.860086 0.126668 7 1 0 -0.327583 2.523016 -0.858333 8 1 0 4.029992 0.988952 0.462685 9 1 0 2.002909 2.400400 0.273135 10 6 0 -0.511472 1.677055 -0.161891 11 6 0 -0.725927 -1.346476 -0.529635 12 1 0 1.648673 -2.525357 -0.228844 13 1 0 3.850379 -1.482871 0.214519 14 1 0 -0.770728 -2.328545 -0.017863 15 8 0 -1.700957 1.098706 -0.697300 16 16 0 -2.203873 -0.384456 -0.067822 17 8 0 -2.244152 -0.312764 1.393947 18 1 0 -0.794660 -1.559831 -1.616305 19 1 0 -0.749405 2.076176 0.848309 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1547849 0.7353124 0.6139945 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 343.0601062150 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000234 -0.000112 -0.000011 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780071799346E-01 A.U. after 13 cycles NFock= 12 Conv=0.41D-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 -0.000018834 0.000005529 -0.000008479 2 6 0.000009180 0.000014902 0.000001944 3 6 0.000006649 -0.000026095 0.000014373 4 6 -0.000011600 0.000043001 0.000001599 5 6 0.000015756 -0.000007262 0.000002313 6 6 -0.000005544 -0.000015500 0.000007960 7 1 0.000004564 0.000022500 0.000007591 8 1 0.000003370 -0.000002861 0.000007931 9 1 0.000000153 -0.000002187 0.000001135 10 6 -0.000061076 -0.000097286 0.000010732 11 6 0.000029529 -0.000064593 0.000031536 12 1 -0.000003809 0.000002979 -0.000002291 13 1 -0.000000429 0.000003413 -0.000006797 14 1 -0.000010290 0.000030065 -0.000025686 15 8 -0.000024093 0.000269886 0.000036615 16 16 0.000042566 -0.000178127 -0.000102699 17 8 0.000004534 -0.000019275 0.000029467 18 1 0.000006695 0.000022193 -0.000008264 19 1 0.000012678 -0.000001284 0.000001022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269886 RMS 0.000050780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206941 RMS 0.000024772 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -2.18D-07 DEPred=-8.97D-08 R= 2.43D+00 Trust test= 2.43D+00 RLast= 1.30D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00065 0.00350 0.01340 0.01525 0.01858 Eigenvalues --- 0.02019 0.02028 0.02159 0.02180 0.02211 Eigenvalues --- 0.02300 0.04868 0.05328 0.05821 0.06926 Eigenvalues --- 0.08188 0.09514 0.10054 0.11281 0.11702 Eigenvalues --- 0.14252 0.16001 0.16039 0.16080 0.16095 Eigenvalues --- 0.18225 0.21694 0.22002 0.22456 0.23484 Eigenvalues --- 0.24470 0.25880 0.33521 0.33598 0.33676 Eigenvalues --- 0.33696 0.33928 0.34468 0.35212 0.36961 Eigenvalues --- 0.37901 0.39539 0.40496 0.42225 0.44489 Eigenvalues --- 0.45287 0.46408 0.48665 0.53534 0.54773 Eigenvalues --- 0.97002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-6.83687788D-08. DidBck=F Rises=F RFO-DIIS coefs: 4.89513 -6.78924 1.27953 2.54291 -0.92833 Iteration 1 RMS(Cart)= 0.00438404 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63320 0.00001 -0.00006 0.00004 -0.00002 2.63319 R2 2.64574 -0.00001 0.00003 0.00002 0.00005 2.64579 R3 2.05651 0.00000 0.00001 0.00000 0.00001 2.05652 R4 2.65777 -0.00001 0.00005 -0.00001 0.00005 2.65781 R5 2.05949 0.00000 0.00000 0.00000 -0.00001 2.05948 R6 2.65435 0.00001 -0.00005 0.00005 -0.00001 2.65435 R7 2.84451 0.00000 0.00001 0.00004 0.00004 2.84456 R8 2.66275 0.00000 -0.00008 0.00007 -0.00001 2.66274 R9 2.81685 -0.00001 0.00000 -0.00003 -0.00002 2.81683 R10 2.63277 0.00001 -0.00006 0.00006 0.00000 2.63276 R11 2.05759 0.00000 -0.00002 0.00002 0.00000 2.05759 R12 2.05754 0.00000 -0.00001 0.00001 0.00000 2.05754 R13 2.09964 -0.00002 -0.00003 0.00002 0.00000 2.09963 R14 2.69644 0.00009 0.00000 -0.00001 -0.00001 2.69643 R15 2.10126 0.00000 0.00003 -0.00002 0.00001 2.10128 R16 2.09442 0.00002 -0.00023 -0.00001 -0.00024 2.09419 R17 3.44484 -0.00002 0.00015 -0.00001 0.00014 3.44498 R18 2.09674 0.00001 -0.00005 -0.00002 -0.00007 2.09667 R19 3.18963 -0.00021 0.00002 -0.00011 -0.00009 3.18954 R20 2.76671 0.00003 -0.00018 0.00006 -0.00013 2.76658 A1 2.08938 0.00000 0.00003 0.00001 0.00004 2.08942 A2 2.09745 0.00000 0.00000 0.00000 0.00000 2.09745 A3 2.09636 0.00001 -0.00003 -0.00001 -0.00004 2.09632 A4 2.10883 0.00000 -0.00004 0.00002 -0.00003 2.10880 A5 2.08591 0.00000 0.00004 -0.00001 0.00004 2.08594 A6 2.08845 0.00000 0.00000 -0.00001 -0.00001 2.08844 A7 2.08644 0.00000 -0.00004 -0.00002 -0.00005 2.08639 A8 2.03689 0.00002 -0.00015 -0.00004 -0.00019 2.03670 A9 2.15949 -0.00002 0.00018 0.00006 0.00024 2.15973 A10 2.08022 -0.00001 0.00009 0.00002 0.00011 2.08033 A11 2.14709 -0.00001 -0.00044 -0.00013 -0.00057 2.14652 A12 2.05569 0.00002 0.00035 0.00011 0.00046 2.05615 A13 2.10878 0.00001 -0.00005 -0.00002 -0.00007 2.10871 A14 2.08768 0.00000 -0.00003 0.00003 0.00000 2.08768 A15 2.08672 -0.00001 0.00007 0.00000 0.00007 2.08679 A16 2.09272 0.00000 0.00001 -0.00001 0.00000 2.09272 A17 2.09470 0.00001 -0.00003 0.00000 -0.00003 2.09468 A18 2.09576 0.00000 0.00002 0.00001 0.00003 2.09578 A19 1.95234 0.00001 -0.00020 -0.00009 -0.00028 1.95206 A20 1.99957 0.00000 0.00066 0.00016 0.00081 2.00038 A21 1.92876 0.00001 0.00000 -0.00009 -0.00009 1.92867 A22 1.78378 0.00000 0.00000 0.00000 0.00001 1.78378 A23 1.90878 -0.00001 -0.00002 0.00009 0.00007 1.90885 A24 1.88389 -0.00001 -0.00048 -0.00006 -0.00053 1.88336 A25 1.93483 0.00000 0.00032 0.00016 0.00048 1.93531 A26 1.98747 0.00000 -0.00124 -0.00013 -0.00137 1.98610 A27 1.91288 0.00003 -0.00002 0.00001 -0.00001 1.91287 A28 1.89427 0.00001 0.00046 0.00002 0.00048 1.89475 A29 1.85391 -0.00002 0.00069 -0.00016 0.00052 1.85443 A30 1.87482 -0.00002 -0.00008 0.00009 0.00001 1.87484 A31 2.05399 0.00000 0.00065 0.00022 0.00086 2.05485 A32 1.69882 0.00003 -0.00091 -0.00005 -0.00097 1.69785 A33 1.87662 0.00001 0.00035 0.00001 0.00036 1.87698 A34 1.91508 -0.00001 0.00063 0.00009 0.00072 1.91580 D1 -0.00319 0.00000 -0.00016 0.00003 -0.00014 -0.00333 D2 3.13625 0.00000 -0.00010 -0.00010 -0.00021 3.13605 D3 3.14078 0.00000 -0.00010 0.00007 -0.00003 3.14075 D4 -0.00296 0.00000 -0.00004 -0.00006 -0.00010 -0.00306 D5 0.00187 0.00000 0.00007 0.00004 0.00011 0.00199 D6 -3.13759 0.00000 0.00011 -0.00001 0.00010 -3.13749 D7 3.14109 0.00000 0.00001 0.00000 0.00001 3.14110 D8 0.00163 -0.00001 0.00004 -0.00005 0.00000 0.00162 D9 0.00309 0.00000 0.00005 -0.00008 -0.00002 0.00306 D10 3.11668 0.00000 0.00000 -0.00002 -0.00001 3.11666 D11 -3.13636 0.00000 -0.00001 0.00005 0.00005 -3.13631 D12 -0.02276 0.00000 -0.00006 0.00011 0.00006 -0.02271 D13 -0.00165 0.00000 0.00015 0.00005 0.00020 -0.00145 D14 -3.12225 0.00000 0.00013 0.00010 0.00023 -3.12202 D15 -3.11317 0.00000 0.00021 -0.00001 0.00020 -3.11297 D16 0.04942 0.00000 0.00019 0.00004 0.00023 0.04965 D17 0.89909 0.00001 0.00546 0.00096 0.00641 0.90550 D18 2.91862 0.00001 0.00576 0.00100 0.00676 2.92538 D19 -1.23212 0.00000 0.00562 0.00097 0.00658 -1.22554 D20 -2.27180 0.00001 0.00540 0.00101 0.00642 -2.26538 D21 -0.25227 0.00001 0.00571 0.00106 0.00677 -0.24550 D22 1.88018 0.00000 0.00556 0.00102 0.00659 1.88677 D23 0.00038 0.00000 -0.00024 0.00002 -0.00023 0.00015 D24 3.13887 0.00000 -0.00018 0.00000 -0.00019 3.13868 D25 3.12207 0.00000 -0.00023 -0.00003 -0.00026 3.12180 D26 -0.02262 0.00000 -0.00018 -0.00005 -0.00023 -0.02285 D27 -2.53032 0.00000 -0.00589 -0.00100 -0.00688 -2.53720 D28 -0.38836 0.00001 -0.00595 -0.00094 -0.00689 -0.39525 D29 1.71195 0.00000 -0.00690 -0.00090 -0.00780 1.70415 D30 0.63199 0.00000 -0.00590 -0.00095 -0.00685 0.62514 D31 2.77396 0.00001 -0.00597 -0.00089 -0.00686 2.76710 D32 -1.40892 0.00001 -0.00692 -0.00085 -0.00777 -1.41669 D33 -0.00048 0.00000 0.00013 -0.00006 0.00007 -0.00041 D34 3.13898 0.00000 0.00010 -0.00001 0.00008 3.13906 D35 -3.13897 0.00000 0.00008 -0.00004 0.00003 -3.13894 D36 0.00048 0.00000 0.00004 0.00001 0.00005 0.00053 D37 0.86271 0.00000 -0.00493 -0.00109 -0.00602 0.85669 D38 2.97771 0.00001 -0.00482 -0.00111 -0.00593 2.97178 D39 -1.29395 0.00000 -0.00502 -0.00104 -0.00606 -1.30001 D40 0.78109 0.00002 0.00550 0.00076 0.00626 0.78735 D41 -1.19851 0.00002 0.00508 0.00069 0.00577 -1.19274 D42 2.94511 0.00003 0.00539 0.00089 0.00629 2.95140 D43 0.96551 0.00002 0.00497 0.00082 0.00579 0.97131 D44 -1.34046 0.00000 0.00638 0.00076 0.00714 -1.33332 D45 2.96312 0.00000 0.00596 0.00069 0.00665 2.96977 D46 -1.06410 -0.00001 -0.00043 0.00022 -0.00021 -1.06431 D47 0.88425 0.00001 -0.00027 0.00023 -0.00004 0.88421 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.018125 0.001800 NO RMS Displacement 0.004385 0.001200 NO Predicted change in Energy=-2.607630D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736655 -1.848825 0.220364 2 6 0 -3.349493 -1.769931 0.326123 3 6 0 -2.685437 -0.537358 0.192303 4 6 0 -3.431127 0.628617 -0.047291 5 6 0 -4.833496 0.538469 -0.150670 6 6 0 -5.481650 -0.687636 -0.018125 7 1 0 -0.710849 -1.319232 -0.292094 8 1 0 -5.239533 -2.808250 0.324911 9 1 0 -2.773225 -2.675037 0.516979 10 6 0 -1.189198 -0.554069 0.356133 11 6 0 -2.805466 1.969738 -0.225704 12 1 0 -5.418502 1.438392 -0.333586 13 1 0 -6.566119 -0.743052 -0.097824 14 1 0 -3.448925 2.765577 0.199381 15 8 0 -0.532769 0.643800 -0.056447 16 16 0 -1.144447 2.110507 0.512231 17 8 0 -1.301214 2.051005 1.966610 18 1 0 -2.708234 2.194061 -1.307943 19 1 0 -0.915611 -0.746005 1.416671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393423 0.000000 3 C 2.434795 1.406455 0.000000 4 C 2.813141 2.428813 1.404619 0.000000 5 C 2.417894 2.785373 2.426765 1.409061 0.000000 6 C 1.400091 2.415774 2.808143 2.436805 1.393199 7 H 4.092700 2.747320 2.178295 3.354692 4.524076 8 H 1.088262 2.156469 3.420226 3.901401 3.404640 9 H 2.150736 1.089829 2.163976 3.415459 3.875188 10 C 3.778793 2.479132 1.505274 2.566659 3.838149 11 C 4.302312 3.819110 2.544536 1.490600 2.483358 12 H 3.402582 3.874189 3.413178 2.165031 1.088830 13 H 2.161230 3.403071 3.896944 3.422310 2.155706 14 H 4.790761 4.538367 3.390035 2.151223 2.645672 15 O 4.895147 3.729128 2.467993 2.898412 4.303048 16 S 5.354012 4.467064 3.080291 2.781720 4.064458 17 O 5.482727 4.635320 3.429848 3.258145 4.387214 18 H 4.774426 4.335276 3.116394 2.135985 2.932065 19 H 4.153040 2.856834 2.162151 3.218787 4.410924 6 7 8 9 10 6 C 0.000000 7 H 4.820220 0.000000 8 H 2.161782 4.806959 0.000000 9 H 3.401715 2.597345 2.477360 0.000000 10 C 4.310806 1.111077 4.635464 2.652078 0.000000 11 C 3.777126 3.899891 5.390457 4.703886 3.052942 12 H 2.150231 5.456025 4.301118 4.963994 4.725740 13 H 1.088804 5.886757 2.490698 4.300766 5.399358 14 H 4.012973 4.942092 5.855731 5.491604 4.018828 15 O 5.124999 1.985130 5.849420 4.045138 1.426889 16 S 5.188661 3.549374 6.403045 5.055132 2.669519 17 O 5.377301 4.099850 6.466675 5.157878 3.064733 18 H 4.202338 4.167101 5.839248 5.200258 3.553708 19 H 4.786518 1.813945 4.913359 2.825127 1.111949 11 12 13 14 15 11 C 0.000000 12 H 2.668693 0.000000 13 H 4.638760 2.476147 0.000000 14 H 1.108195 2.434072 4.702733 0.000000 15 O 2.636647 4.957677 6.190830 3.615432 0.000000 16 S 1.823005 4.408479 6.157068 2.416115 1.687831 17 O 2.660003 4.755865 6.307761 2.871649 2.581374 18 H 1.109512 2.977577 4.997429 1.774058 2.949949 19 H 3.693806 5.301981 5.849952 4.497852 2.061117 16 17 18 19 16 S 0.000000 17 O 1.464013 0.000000 18 H 2.401134 3.566912 0.000000 19 H 3.005001 2.876523 4.391014 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 3.061797 0.528802 0.269083 2 6 0 1.919894 1.319705 0.158825 3 6 0 0.664036 0.740558 -0.097154 4 6 0 0.560110 -0.652946 -0.239632 5 6 0 1.720443 -1.444035 -0.124485 6 6 0 2.960122 -0.860413 0.127675 7 1 0 -0.328586 2.520730 -0.865696 8 1 0 4.028388 0.988172 0.466557 9 1 0 2.001937 2.400253 0.274632 10 6 0 -0.511723 1.678012 -0.165140 11 6 0 -0.726624 -1.344733 -0.535665 12 1 0 1.647333 -2.525172 -0.231012 13 1 0 3.848612 -1.483434 0.216710 14 1 0 -0.770636 -2.330214 -0.030703 15 8 0 -1.703524 1.099091 -0.694736 16 16 0 -2.203121 -0.384848 -0.064576 17 8 0 -2.236662 -0.315869 1.397427 18 1 0 -0.797094 -1.549968 -1.623750 19 1 0 -0.746846 2.081722 0.843902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1522736 0.7359472 0.6146115 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 343.0824308388 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000402 -0.000283 -0.000065 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780077101391E-01 A.U. after 14 cycles NFock= 13 Conv=0.31D-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 -0.000029102 0.000015420 -0.000009683 2 6 0.000014374 0.000027731 0.000002834 3 6 0.000012513 -0.000038950 0.000017752 4 6 -0.000036023 0.000054184 -0.000004790 5 6 0.000034291 -0.000007397 0.000001885 6 6 0.000002953 -0.000027186 0.000007582 7 1 0.000010178 0.000014811 0.000003093 8 1 0.000005409 -0.000001341 0.000007113 9 1 -0.000001648 -0.000003909 -0.000000039 10 6 -0.000075061 -0.000090544 0.000022407 11 6 0.000049535 -0.000124867 0.000057116 12 1 -0.000002669 0.000000021 -0.000001607 13 1 0.000001975 0.000005116 -0.000005405 14 1 -0.000012212 0.000050204 -0.000037489 15 8 -0.000011927 0.000259421 0.000038081 16 16 0.000026640 -0.000159905 -0.000107855 17 8 0.000010319 -0.000023304 0.000029588 18 1 -0.000008736 0.000050148 -0.000016347 19 1 0.000009190 0.000000345 -0.000004237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259421 RMS 0.000053304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196807 RMS 0.000025268 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.30D-07 DEPred=-2.61D-07 R= 2.03D+00 Trust test= 2.03D+00 RLast= 3.04D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00032 0.00350 0.01330 0.01408 0.01851 Eigenvalues --- 0.02013 0.02027 0.02158 0.02181 0.02210 Eigenvalues --- 0.02300 0.04933 0.05641 0.05805 0.06921 Eigenvalues --- 0.08466 0.09585 0.10039 0.11270 0.11435 Eigenvalues --- 0.14224 0.16001 0.16043 0.16083 0.16104 Eigenvalues --- 0.18371 0.21711 0.22002 0.22476 0.23526 Eigenvalues --- 0.24461 0.25877 0.32585 0.33569 0.33659 Eigenvalues --- 0.33693 0.33828 0.34214 0.34613 0.36977 Eigenvalues --- 0.37897 0.39528 0.40514 0.42287 0.44423 Eigenvalues --- 0.45296 0.46469 0.48673 0.53769 0.54742 Eigenvalues --- 0.74895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.82439956D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.37724 -4.13236 -0.38900 4.46417 -2.32005 Iteration 1 RMS(Cart)= 0.00614282 RMS(Int)= 0.00002174 Iteration 2 RMS(Cart)= 0.00002714 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 0.00001 0.00007 -0.00002 0.00005 2.63324 R2 2.64579 -0.00002 -0.00004 -0.00003 -0.00007 2.64572 R3 2.05652 0.00000 -0.00001 0.00000 0.00000 2.05651 R4 2.65781 -0.00002 -0.00005 0.00000 -0.00006 2.65776 R5 2.05948 0.00000 0.00004 -0.00002 0.00002 2.05950 R6 2.65435 0.00002 0.00012 0.00001 0.00013 2.65448 R7 2.84456 -0.00001 0.00001 -0.00003 -0.00002 2.84454 R8 2.66274 -0.00002 -0.00004 -0.00016 -0.00020 2.66254 R9 2.81683 -0.00002 -0.00023 -0.00002 -0.00025 2.81657 R10 2.63276 0.00001 0.00008 -0.00004 0.00004 2.63281 R11 2.05759 0.00000 0.00006 -0.00005 0.00001 2.05760 R12 2.05754 0.00000 -0.00001 0.00000 -0.00002 2.05753 R13 2.09963 -0.00001 -0.00007 0.00004 -0.00003 2.09961 R14 2.69643 0.00009 0.00044 -0.00003 0.00041 2.69684 R15 2.10128 0.00000 -0.00009 0.00003 -0.00007 2.10121 R16 2.09419 0.00003 -0.00016 0.00002 -0.00014 2.09404 R17 3.44498 -0.00003 -0.00008 0.00006 -0.00002 3.44496 R18 2.09667 0.00003 0.00013 -0.00004 0.00009 2.09677 R19 3.18954 -0.00020 -0.00064 -0.00009 -0.00073 3.18881 R20 2.76658 0.00003 -0.00001 -0.00008 -0.00009 2.76649 A1 2.08942 0.00000 0.00003 0.00000 0.00003 2.08944 A2 2.09745 -0.00001 -0.00008 -0.00001 -0.00008 2.09736 A3 2.09632 0.00001 0.00005 0.00001 0.00006 2.09637 A4 2.10880 0.00000 0.00006 -0.00005 0.00001 2.10882 A5 2.08594 -0.00001 -0.00004 -0.00001 -0.00005 2.08589 A6 2.08844 0.00000 -0.00002 0.00006 0.00004 2.08848 A7 2.08639 0.00000 -0.00011 0.00000 -0.00011 2.08628 A8 2.03670 0.00002 -0.00020 -0.00001 -0.00021 2.03649 A9 2.15973 -0.00002 0.00031 0.00001 0.00032 2.16005 A10 2.08033 -0.00001 0.00007 0.00004 0.00010 2.08043 A11 2.14652 -0.00001 -0.00084 -0.00006 -0.00091 2.14561 A12 2.05615 0.00002 0.00078 0.00002 0.00081 2.05696 A13 2.10871 0.00001 0.00000 -0.00002 -0.00002 2.10868 A14 2.08768 0.00000 0.00000 0.00000 0.00001 2.08769 A15 2.08679 -0.00001 0.00000 0.00002 0.00002 2.08681 A16 2.09272 0.00000 -0.00005 0.00003 -0.00001 2.09271 A17 2.09468 0.00001 0.00006 0.00000 0.00006 2.09474 A18 2.09578 -0.00001 -0.00001 -0.00004 -0.00005 2.09574 A19 1.95206 0.00001 -0.00026 -0.00002 -0.00027 1.95178 A20 2.00038 0.00000 0.00098 0.00012 0.00108 2.00146 A21 1.92867 0.00001 0.00001 0.00005 0.00006 1.92874 A22 1.78378 -0.00001 -0.00018 -0.00001 -0.00019 1.78359 A23 1.90885 -0.00001 0.00030 -0.00012 0.00019 1.90903 A24 1.88336 -0.00001 -0.00090 -0.00004 -0.00093 1.88243 A25 1.93531 0.00000 0.00090 0.00008 0.00098 1.93630 A26 1.98610 0.00000 -0.00179 -0.00003 -0.00183 1.98427 A27 1.91287 0.00003 0.00042 0.00005 0.00047 1.91334 A28 1.89475 0.00001 0.00076 0.00000 0.00077 1.89552 A29 1.85443 -0.00004 -0.00033 -0.00016 -0.00049 1.85394 A30 1.87484 -0.00002 0.00010 0.00004 0.00014 1.87498 A31 2.05485 -0.00001 0.00095 0.00012 0.00105 2.05590 A32 1.69785 0.00003 -0.00126 -0.00001 -0.00128 1.69657 A33 1.87698 0.00001 0.00056 0.00005 0.00061 1.87759 A34 1.91580 -0.00002 0.00069 0.00000 0.00069 1.91649 D1 -0.00333 0.00000 0.00001 -0.00005 -0.00004 -0.00337 D2 3.13605 0.00000 0.00006 -0.00012 -0.00006 3.13599 D3 3.14075 0.00000 0.00019 -0.00002 0.00017 3.14091 D4 -0.00306 0.00000 0.00024 -0.00009 0.00015 -0.00292 D5 0.00199 0.00000 -0.00024 0.00008 -0.00016 0.00183 D6 -3.13749 0.00000 -0.00032 0.00018 -0.00014 -3.13763 D7 3.14110 0.00000 -0.00042 0.00005 -0.00036 3.14073 D8 0.00162 0.00000 -0.00050 0.00015 -0.00035 0.00128 D9 0.00306 0.00000 0.00024 -0.00002 0.00022 0.00329 D10 3.11666 0.00000 0.00050 -0.00008 0.00041 3.11708 D11 -3.13631 0.00000 0.00019 0.00006 0.00024 -3.13606 D12 -0.02271 0.00000 0.00044 -0.00001 0.00043 -0.02227 D13 -0.00145 0.00000 -0.00025 0.00004 -0.00021 -0.00166 D14 -3.12202 0.00000 -0.00040 0.00000 -0.00040 -3.12242 D15 -3.11297 0.00000 -0.00052 0.00011 -0.00040 -3.11337 D16 0.04965 0.00000 -0.00067 0.00007 -0.00059 0.04906 D17 0.90550 0.00001 0.00915 0.00042 0.00958 0.91508 D18 2.92538 0.00001 0.00939 0.00047 0.00987 2.93525 D19 -1.22554 0.00000 0.00894 0.00055 0.00948 -1.21606 D20 -2.26538 0.00001 0.00941 0.00035 0.00977 -2.25561 D21 -0.24550 0.00001 0.00965 0.00040 0.01006 -0.23544 D22 1.88677 0.00000 0.00920 0.00048 0.00967 1.89644 D23 0.00015 0.00000 0.00003 -0.00001 0.00002 0.00017 D24 3.13868 0.00000 0.00015 -0.00016 -0.00001 3.13867 D25 3.12180 0.00000 0.00015 0.00003 0.00018 3.12198 D26 -0.02285 0.00000 0.00027 -0.00012 0.00015 -0.02271 D27 -2.53720 0.00000 -0.00896 -0.00043 -0.00938 -2.54659 D28 -0.39525 0.00001 -0.00858 -0.00039 -0.00896 -0.40421 D29 1.70415 0.00002 -0.00935 -0.00032 -0.00966 1.69448 D30 0.62514 0.00000 -0.00910 -0.00047 -0.00956 0.61558 D31 2.76710 0.00001 -0.00872 -0.00043 -0.00914 2.75795 D32 -1.41669 0.00002 -0.00948 -0.00036 -0.00984 -1.42654 D33 -0.00041 0.00000 0.00022 -0.00005 0.00017 -0.00024 D34 3.13906 0.00000 0.00030 -0.00015 0.00015 3.13921 D35 -3.13894 0.00000 0.00010 0.00010 0.00020 -3.13874 D36 0.00053 0.00000 0.00018 0.00000 0.00018 0.00071 D37 0.85669 0.00000 -0.00801 -0.00049 -0.00850 0.84819 D38 2.97178 0.00001 -0.00792 -0.00046 -0.00839 2.96339 D39 -1.30001 0.00000 -0.00802 -0.00061 -0.00863 -1.30864 D40 0.78735 0.00002 0.00850 0.00025 0.00874 0.79610 D41 -1.19274 0.00002 0.00810 0.00024 0.00834 -1.18440 D42 2.95140 0.00004 0.00898 0.00034 0.00932 2.96072 D43 0.97131 0.00004 0.00858 0.00033 0.00891 0.98022 D44 -1.33332 -0.00001 0.00904 0.00018 0.00921 -1.32411 D45 2.96977 -0.00001 0.00863 0.00017 0.00881 2.97858 D46 -1.06431 -0.00001 -0.00062 0.00020 -0.00041 -1.06472 D47 0.88421 0.00001 -0.00036 0.00025 -0.00011 0.88410 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.024842 0.001800 NO RMS Displacement 0.006145 0.001200 NO Predicted change in Energy=-3.228099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736347 -1.847794 0.223446 2 6 0 -3.349003 -1.769040 0.327250 3 6 0 -2.684891 -0.536789 0.191083 4 6 0 -3.430849 0.629075 -0.048632 5 6 0 -4.833269 0.539098 -0.150005 6 6 0 -5.481455 -0.686787 -0.015365 7 1 0 -0.710895 -1.313384 -0.303162 8 1 0 -5.239198 -2.807014 0.329973 9 1 0 -2.772696 -2.674066 0.518427 10 6 0 -1.188398 -0.554008 0.352430 11 6 0 -2.804165 1.969335 -0.228796 12 1 0 -5.418365 1.438957 -0.332982 13 1 0 -6.566023 -0.742070 -0.093678 14 1 0 -3.450090 2.767755 0.187418 15 8 0 -0.531885 0.647439 -0.050243 16 16 0 -1.148569 2.110559 0.521111 17 8 0 -1.314360 2.045367 1.974196 18 1 0 -2.698513 2.188876 -1.311277 19 1 0 -0.912981 -0.754737 1.410829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.434800 1.406424 0.000000 4 C 2.813046 2.428773 1.404690 0.000000 5 C 2.417873 2.785375 2.426808 1.408955 0.000000 6 C 1.400055 2.415784 2.808183 2.436716 1.393222 7 H 4.094773 2.750391 2.178081 3.352026 4.522069 8 H 1.088260 2.156441 3.420190 3.901304 3.404647 9 H 2.150735 1.089839 2.163982 3.415474 3.875201 10 C 3.778685 2.478941 1.505264 2.566929 3.838281 11 C 4.302130 3.818571 2.543851 1.490466 2.483757 12 H 3.402571 3.874198 3.413223 2.164944 1.088836 13 H 2.161229 3.403097 3.896975 3.422190 2.155690 14 H 4.791560 4.540075 3.391983 2.151753 2.644608 15 O 4.896794 3.730687 2.469022 2.899023 4.303905 16 S 5.350636 4.464390 3.078580 2.779965 4.061637 17 O 5.470998 4.626219 3.424233 3.252267 4.377647 18 H 4.775233 4.332783 3.112318 2.136251 2.937262 19 H 4.150033 2.852570 2.162162 3.222517 4.413486 6 7 8 9 10 6 C 0.000000 7 H 4.820134 0.000000 8 H 2.161783 4.810127 0.000000 9 H 3.401704 2.603361 2.477261 0.000000 10 C 4.310829 1.111063 4.635248 2.651830 0.000000 11 C 3.777357 3.894040 5.390280 4.703244 3.052177 12 H 2.150267 5.453122 4.301148 4.964012 4.725920 13 H 1.088795 5.886663 2.490771 4.300769 5.399373 14 H 4.012658 4.939590 5.856558 5.493800 4.022013 15 O 5.126366 1.985154 5.851206 4.046853 1.427106 16 S 5.185254 3.548855 6.399398 5.052765 2.670198 17 O 5.365417 4.102649 6.453946 5.149665 3.066388 18 H 4.206376 4.151234 5.840180 5.196299 3.545671 19 H 4.786398 1.814026 4.908793 2.817578 1.111914 11 12 13 14 15 11 C 0.000000 12 H 2.669494 0.000000 13 H 4.639132 2.476139 0.000000 14 H 1.108119 2.431178 4.701800 0.000000 15 O 2.634871 4.958238 6.192208 3.614989 0.000000 16 S 1.822992 4.405868 6.153394 2.416662 1.687444 17 O 2.660540 4.746963 6.294908 2.876762 2.581632 18 H 1.109561 2.986140 5.003062 1.773713 2.942875 19 H 3.699393 5.305812 5.849836 4.510166 2.060597 16 17 18 19 16 S 0.000000 17 O 1.463965 0.000000 18 H 2.401271 3.568025 0.000000 19 H 3.009488 2.884279 4.388945 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 3.059655 0.528516 0.272006 2 6 0 1.918134 1.319735 0.159744 3 6 0 0.662848 0.741094 -0.099986 4 6 0 0.559136 -0.652346 -0.243940 5 6 0 1.718955 -1.443699 -0.126748 6 6 0 2.958145 -0.860502 0.128906 7 1 0 -0.330482 2.516811 -0.877264 8 1 0 4.025756 0.987586 0.472542 9 1 0 2.000112 2.400149 0.276947 10 6 0 -0.512300 1.679120 -0.170385 11 6 0 -0.727514 -1.342522 -0.543404 12 1 0 1.645899 -2.524734 -0.234402 13 1 0 3.846303 -1.483776 0.219351 14 1 0 -0.770493 -2.332725 -0.047845 15 8 0 -1.707381 1.098876 -0.691659 16 16 0 -2.201867 -0.385604 -0.059782 17 8 0 -2.225736 -0.319123 1.402478 18 1 0 -0.800830 -1.537830 -1.633177 19 1 0 -0.743818 2.089781 0.836646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489426 0.7368806 0.6155480 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 343.1199957320 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000400 -0.000413 -0.000134 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082395902E-01 A.U. after 14 cycles NFock= 13 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 -0.000022677 0.000007065 -0.000002467 2 6 0.000022745 0.000009180 0.000000910 3 6 0.000014074 -0.000024512 0.000010635 4 6 -0.000016186 0.000018445 -0.000004359 5 6 0.000007242 0.000018224 -0.000000602 6 6 -0.000004340 -0.000026448 0.000004427 7 1 0.000007307 -0.000003931 0.000000419 8 1 0.000001039 -0.000002159 -0.000001163 9 1 -0.000002575 0.000000538 -0.000000111 10 6 -0.000021424 0.000000792 -0.000005875 11 6 0.000025323 -0.000046077 0.000015408 12 1 -0.000003078 -0.000001396 -0.000001415 13 1 -0.000002632 0.000001664 -0.000000767 14 1 -0.000004134 0.000020507 -0.000015133 15 8 -0.000010774 0.000062307 0.000027306 16 16 0.000009077 -0.000041949 -0.000045187 17 8 0.000006699 -0.000009934 0.000015645 18 1 -0.000009042 0.000020928 -0.000000396 19 1 0.000003357 -0.000003245 0.000002724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062307 RMS 0.000017603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060750 RMS 0.000008597 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 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -5.29D-07 DEPred=-3.23D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 4.25D-02 DXMaxT set to 2.40D+00 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00038 0.00340 0.01293 0.01368 0.01848 Eigenvalues --- 0.02008 0.02026 0.02156 0.02180 0.02205 Eigenvalues --- 0.02299 0.04943 0.05780 0.05799 0.06915 Eigenvalues --- 0.08322 0.09304 0.10084 0.11100 0.11288 Eigenvalues --- 0.14042 0.16000 0.16025 0.16064 0.16084 Eigenvalues --- 0.18471 0.21705 0.22002 0.22495 0.23503 Eigenvalues --- 0.24430 0.25761 0.30242 0.33516 0.33579 Eigenvalues --- 0.33689 0.33743 0.34147 0.34576 0.36754 Eigenvalues --- 0.37741 0.39461 0.40523 0.41401 0.42316 Eigenvalues --- 0.44755 0.46485 0.47112 0.48781 0.54083 Eigenvalues --- 0.55937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.19628448D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16713 -0.11165 -0.77349 1.06052 -0.34251 Iteration 1 RMS(Cart)= 0.00034479 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00002 0.00003 0.00002 0.00005 2.63329 R2 2.64572 -0.00001 -0.00002 -0.00002 -0.00003 2.64569 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65776 -0.00001 -0.00003 -0.00001 -0.00003 2.65772 R5 2.05950 0.00000 0.00001 -0.00001 0.00000 2.05950 R6 2.65448 0.00002 0.00005 0.00002 0.00007 2.65455 R7 2.84454 0.00000 -0.00001 -0.00001 -0.00002 2.84452 R8 2.66254 0.00001 -0.00003 0.00002 -0.00001 2.66253 R9 2.81657 0.00000 -0.00006 0.00001 -0.00005 2.81652 R10 2.63281 0.00002 0.00003 0.00003 0.00005 2.63286 R11 2.05760 0.00000 0.00001 0.00000 0.00001 2.05761 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09961 0.00001 -0.00001 0.00002 0.00001 2.09961 R14 2.69684 0.00001 0.00013 -0.00004 0.00009 2.69693 R15 2.10121 0.00000 -0.00003 0.00002 -0.00001 2.10120 R16 2.09404 0.00001 0.00004 0.00000 0.00004 2.09408 R17 3.44496 0.00000 -0.00006 0.00002 -0.00004 3.44492 R18 2.09677 0.00000 0.00005 -0.00003 0.00003 2.09679 R19 3.18881 -0.00006 -0.00017 -0.00009 -0.00027 3.18854 R20 2.76649 0.00002 0.00003 0.00000 0.00003 2.76653 A1 2.08944 0.00000 -0.00001 0.00001 0.00000 2.08945 A2 2.09736 0.00000 -0.00003 0.00000 -0.00003 2.09734 A3 2.09637 0.00000 0.00003 -0.00001 0.00002 2.09640 A4 2.10882 0.00000 0.00002 0.00000 0.00002 2.10883 A5 2.08589 0.00000 -0.00003 -0.00001 -0.00003 2.08586 A6 2.08848 0.00000 0.00001 0.00001 0.00002 2.08849 A7 2.08628 0.00000 -0.00001 -0.00001 -0.00002 2.08626 A8 2.03649 0.00001 0.00000 -0.00001 -0.00001 2.03649 A9 2.16005 0.00000 0.00001 0.00001 0.00003 2.16008 A10 2.08043 0.00000 -0.00001 0.00001 0.00000 2.08044 A11 2.14561 -0.00001 -0.00007 -0.00003 -0.00009 2.14552 A12 2.05696 0.00001 0.00008 0.00002 0.00009 2.05705 A13 2.10868 0.00000 0.00002 -0.00002 0.00000 2.10869 A14 2.08769 0.00000 0.00000 0.00002 0.00002 2.08771 A15 2.08681 0.00000 -0.00002 -0.00001 -0.00003 2.08678 A16 2.09271 0.00000 -0.00001 0.00000 -0.00001 2.09270 A17 2.09474 0.00000 0.00003 0.00000 0.00003 2.09477 A18 2.09574 0.00000 -0.00002 0.00000 -0.00002 2.09571 A19 1.95178 0.00000 0.00001 0.00000 0.00001 1.95179 A20 2.00146 0.00000 0.00004 0.00005 0.00009 2.00155 A21 1.92874 0.00000 0.00004 -0.00001 0.00003 1.92877 A22 1.78359 0.00000 -0.00006 0.00002 -0.00004 1.78355 A23 1.90903 0.00000 0.00005 -0.00005 0.00000 1.90903 A24 1.88243 0.00000 -0.00009 -0.00002 -0.00011 1.88232 A25 1.93630 0.00000 0.00013 0.00001 0.00013 1.93643 A26 1.98427 0.00000 -0.00007 0.00001 -0.00005 1.98422 A27 1.91334 0.00001 0.00014 0.00000 0.00014 1.91348 A28 1.89552 0.00000 0.00006 -0.00001 0.00005 1.89558 A29 1.85394 -0.00002 -0.00031 -0.00004 -0.00035 1.85359 A30 1.87498 0.00000 0.00003 0.00002 0.00005 1.87503 A31 2.05590 0.00000 0.00001 0.00010 0.00012 2.05602 A32 1.69657 0.00001 -0.00004 0.00004 0.00000 1.69658 A33 1.87759 0.00001 0.00005 -0.00001 0.00004 1.87763 A34 1.91649 -0.00001 -0.00004 0.00001 -0.00003 1.91646 D1 -0.00337 0.00000 0.00006 -0.00007 -0.00001 -0.00337 D2 3.13599 0.00000 0.00003 0.00000 0.00004 3.13602 D3 3.14091 0.00000 0.00010 -0.00012 -0.00002 3.14089 D4 -0.00292 0.00000 0.00008 -0.00005 0.00002 -0.00289 D5 0.00183 0.00000 -0.00008 0.00004 -0.00003 0.00179 D6 -3.13763 0.00000 -0.00009 0.00003 -0.00007 -3.13770 D7 3.14073 0.00000 -0.00012 0.00010 -0.00002 3.14071 D8 0.00128 0.00000 -0.00013 0.00008 -0.00005 0.00122 D9 0.00329 0.00000 0.00003 0.00002 0.00005 0.00334 D10 3.11708 0.00000 0.00012 0.00004 0.00016 3.11724 D11 -3.13606 0.00000 0.00006 -0.00006 0.00000 -3.13606 D12 -0.02227 0.00000 0.00014 -0.00003 0.00012 -0.02216 D13 -0.00166 0.00000 -0.00011 0.00006 -0.00005 -0.00171 D14 -3.12242 0.00000 -0.00017 0.00008 -0.00010 -3.12251 D15 -3.11337 0.00000 -0.00020 0.00003 -0.00017 -3.11354 D16 0.04906 0.00000 -0.00026 0.00005 -0.00022 0.04884 D17 0.91508 0.00000 0.00061 0.00003 0.00064 0.91572 D18 2.93525 0.00000 0.00057 0.00009 0.00065 2.93590 D19 -1.21606 0.00000 0.00051 0.00010 0.00061 -1.21545 D20 -2.25561 0.00000 0.00069 0.00006 0.00076 -2.25485 D21 -0.23544 0.00000 0.00065 0.00012 0.00077 -0.23467 D22 1.89644 0.00000 0.00060 0.00013 0.00072 1.89716 D23 0.00017 0.00000 0.00010 -0.00009 0.00001 0.00018 D24 3.13867 0.00000 0.00005 0.00001 0.00007 3.13874 D25 3.12198 0.00000 0.00015 -0.00010 0.00005 3.12203 D26 -0.02271 0.00000 0.00011 0.00000 0.00011 -0.02260 D27 -2.54659 0.00000 -0.00041 -0.00007 -0.00048 -2.54707 D28 -0.40421 0.00000 -0.00028 -0.00006 -0.00034 -0.40455 D29 1.69448 0.00001 -0.00018 -0.00003 -0.00021 1.69427 D30 0.61558 0.00000 -0.00047 -0.00005 -0.00052 0.61506 D31 2.75795 0.00000 -0.00034 -0.00004 -0.00038 2.75757 D32 -1.42654 0.00001 -0.00024 -0.00001 -0.00026 -1.42679 D33 -0.00024 0.00000 0.00000 0.00004 0.00003 -0.00021 D34 3.13921 0.00000 0.00001 0.00005 0.00006 3.13928 D35 -3.13874 0.00000 0.00004 -0.00007 -0.00003 -3.13877 D36 0.00071 0.00000 0.00006 -0.00005 0.00000 0.00072 D37 0.84819 0.00000 -0.00044 -0.00023 -0.00067 0.84752 D38 2.96339 0.00001 -0.00045 -0.00019 -0.00063 2.96276 D39 -1.30864 0.00000 -0.00045 -0.00024 -0.00069 -1.30933 D40 0.79610 0.00000 0.00044 -0.00004 0.00039 0.79649 D41 -1.18440 0.00001 0.00048 -0.00007 0.00042 -1.18398 D42 2.96072 0.00001 0.00060 -0.00003 0.00057 2.96129 D43 0.98022 0.00002 0.00065 -0.00005 0.00059 0.98082 D44 -1.32411 -0.00001 0.00028 -0.00007 0.00022 -1.32390 D45 2.97858 0.00000 0.00033 -0.00009 0.00024 2.97881 D46 -1.06472 0.00000 -0.00006 0.00019 0.00013 -1.06459 D47 0.88410 0.00001 -0.00004 0.00020 0.00017 0.88427 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001405 0.001800 YES RMS Displacement 0.000345 0.001200 YES Predicted change in Energy=-3.482182D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(11,16) 1.823 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1096 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7164 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1701 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8262 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5127 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5351 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6825 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7617 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9344 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8553 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8187 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6157 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5654 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9034 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0197 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0768 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.829 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6753 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.5086 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.1924 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.3795 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.8552 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.9415 -DE/DX = 0.0 ! ! A26 A(4,11,16) 113.6901 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.6265 -DE/DX = 0.0 ! ! A28 A(14,11,16) 108.6055 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.2231 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.4286 -DE/DX = 0.0 ! ! A31 A(10,15,16) 117.7945 -DE/DX = 0.0 ! ! A32 A(11,16,15) 97.2064 -DE/DX = 0.0 ! ! A33 A(11,16,17) 107.5781 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8068 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.193 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6788 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9611 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1672 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1048 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7729 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9508 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0731 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1884 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.5953 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6832 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2762 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0951 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9013 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.383 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8108 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4302 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 168.1772 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -69.6748 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.237 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -13.49 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 108.658 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0096 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8323 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.8763 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.3009 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -145.9088 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -23.1595 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 97.0868 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 35.2699 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 158.0192 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -81.7345 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0139 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8637 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8368 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0409 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 48.5975 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 169.7899 -DE/DX = 0.0 ! ! D39 D(19,10,15,16) -74.9795 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) 45.6129 -DE/DX = 0.0 ! ! D41 D(4,11,16,17) -67.8612 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 169.6366 -DE/DX = 0.0 ! ! D43 D(14,11,16,17) 56.1626 -DE/DX = 0.0 ! ! D44 D(18,11,16,15) -75.8661 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) 170.6599 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -61.0041 -DE/DX = 0.0 ! ! D47 D(10,15,16,17) 50.6554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.736347 -1.847794 0.223446 2 6 0 -3.349003 -1.769040 0.327250 3 6 0 -2.684891 -0.536789 0.191083 4 6 0 -3.430849 0.629075 -0.048632 5 6 0 -4.833269 0.539098 -0.150005 6 6 0 -5.481455 -0.686787 -0.015365 7 1 0 -0.710895 -1.313384 -0.303162 8 1 0 -5.239198 -2.807014 0.329973 9 1 0 -2.772696 -2.674066 0.518427 10 6 0 -1.188398 -0.554008 0.352430 11 6 0 -2.804165 1.969335 -0.228796 12 1 0 -5.418365 1.438957 -0.332982 13 1 0 -6.566023 -0.742070 -0.093678 14 1 0 -3.450090 2.767755 0.187418 15 8 0 -0.531885 0.647439 -0.050243 16 16 0 -1.148569 2.110559 0.521111 17 8 0 -1.314360 2.045367 1.974196 18 1 0 -2.698513 2.188876 -1.311277 19 1 0 -0.912981 -0.754737 1.410829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.434800 1.406424 0.000000 4 C 2.813046 2.428773 1.404690 0.000000 5 C 2.417873 2.785375 2.426808 1.408955 0.000000 6 C 1.400055 2.415784 2.808183 2.436716 1.393222 7 H 4.094773 2.750391 2.178081 3.352026 4.522069 8 H 1.088260 2.156441 3.420190 3.901304 3.404647 9 H 2.150735 1.089839 2.163982 3.415474 3.875201 10 C 3.778685 2.478941 1.505264 2.566929 3.838281 11 C 4.302130 3.818571 2.543851 1.490466 2.483757 12 H 3.402571 3.874198 3.413223 2.164944 1.088836 13 H 2.161229 3.403097 3.896975 3.422190 2.155690 14 H 4.791560 4.540075 3.391983 2.151753 2.644608 15 O 4.896794 3.730687 2.469022 2.899023 4.303905 16 S 5.350636 4.464390 3.078580 2.779965 4.061637 17 O 5.470998 4.626219 3.424233 3.252267 4.377647 18 H 4.775233 4.332783 3.112318 2.136251 2.937262 19 H 4.150033 2.852570 2.162162 3.222517 4.413486 6 7 8 9 10 6 C 0.000000 7 H 4.820134 0.000000 8 H 2.161783 4.810127 0.000000 9 H 3.401704 2.603361 2.477261 0.000000 10 C 4.310829 1.111063 4.635248 2.651830 0.000000 11 C 3.777357 3.894040 5.390280 4.703244 3.052177 12 H 2.150267 5.453122 4.301148 4.964012 4.725920 13 H 1.088795 5.886663 2.490771 4.300769 5.399373 14 H 4.012658 4.939590 5.856558 5.493800 4.022013 15 O 5.126366 1.985154 5.851206 4.046853 1.427106 16 S 5.185254 3.548855 6.399398 5.052765 2.670198 17 O 5.365417 4.102649 6.453946 5.149665 3.066388 18 H 4.206376 4.151234 5.840180 5.196299 3.545671 19 H 4.786398 1.814026 4.908793 2.817578 1.111914 11 12 13 14 15 11 C 0.000000 12 H 2.669494 0.000000 13 H 4.639132 2.476139 0.000000 14 H 1.108119 2.431178 4.701800 0.000000 15 O 2.634871 4.958238 6.192208 3.614989 0.000000 16 S 1.822992 4.405868 6.153394 2.416662 1.687444 17 O 2.660540 4.746963 6.294908 2.876762 2.581632 18 H 1.109561 2.986140 5.003062 1.773713 2.942875 19 H 3.699393 5.305812 5.849836 4.510166 2.060597 16 17 18 19 16 S 0.000000 17 O 1.463965 0.000000 18 H 2.401271 3.568025 0.000000 19 H 3.009488 2.884279 4.388945 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 3.059655 0.528516 0.272006 2 6 0 1.918134 1.319735 0.159744 3 6 0 0.662848 0.741094 -0.099986 4 6 0 0.559136 -0.652346 -0.243940 5 6 0 1.718955 -1.443699 -0.126748 6 6 0 2.958145 -0.860502 0.128906 7 1 0 -0.330482 2.516811 -0.877264 8 1 0 4.025756 0.987586 0.472542 9 1 0 2.000112 2.400149 0.276947 10 6 0 -0.512300 1.679120 -0.170385 11 6 0 -0.727514 -1.342522 -0.543404 12 1 0 1.645899 -2.524734 -0.234402 13 1 0 3.846303 -1.483776 0.219351 14 1 0 -0.770493 -2.332725 -0.047845 15 8 0 -1.707381 1.098876 -0.691659 16 16 0 -2.201867 -0.385604 -0.059782 17 8 0 -2.225736 -0.319123 1.402478 18 1 0 -0.800830 -1.537830 -1.633177 19 1 0 -0.743818 2.089781 0.836646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489426 0.7368806 0.6155480 ********************************************************************** 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 -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45090 -0.44571 -0.40967 Alpha occ. eigenvalues -- -0.39666 -0.35903 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01025 0.02676 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98079 1 1 C 1S 0.02332 0.32999 -0.15148 -0.27946 0.21809 2 1PX -0.01519 -0.11705 0.02942 0.05483 0.04727 3 1PY -0.00478 -0.05078 0.03495 -0.03732 -0.14179 4 1PZ -0.00272 -0.02392 0.00789 0.00545 -0.00560 5 2 C 1S 0.04278 0.35049 -0.06857 -0.31490 -0.17522 6 1PX -0.02221 -0.02265 -0.05805 -0.03075 0.18247 7 1PY -0.01752 -0.12442 0.04710 0.02037 -0.03978 8 1PZ -0.00425 -0.01578 -0.00582 -0.00341 0.02522 9 3 C 1S 0.13474 0.37700 0.08383 -0.08706 -0.40043 10 1PX -0.04684 0.08869 -0.12523 -0.08311 0.03692 11 1PY -0.02768 -0.06024 0.06367 -0.18458 -0.07266 12 1PZ -0.00420 0.00772 -0.01762 -0.03347 -0.00509 13 4 C 1S 0.15948 0.36006 -0.04329 0.37759 -0.14115 14 1PX -0.05297 0.10716 -0.06757 -0.08012 0.09552 15 1PY 0.01736 0.05706 0.05008 -0.14388 -0.13100 16 1PZ 0.00121 0.01812 -0.01157 -0.03329 0.00313 17 5 C 1S 0.05637 0.33988 -0.14664 0.22392 0.23069 18 1PX -0.02783 0.00078 -0.02548 -0.14496 0.14623 19 1PY 0.02135 0.12817 -0.03653 -0.00814 0.01161 20 1PZ -0.00120 0.01066 -0.00839 -0.02596 0.02451 21 6 C 1S 0.02550 0.32912 -0.16885 -0.08301 0.39495 22 1PX -0.01644 -0.10607 0.03767 -0.05668 -0.02487 23 1PY 0.00578 0.07174 -0.02728 -0.10689 0.01213 24 1PZ -0.00192 -0.01119 0.00360 -0.01928 -0.00332 25 7 H 1S 0.04351 0.05952 0.13820 -0.08631 -0.11710 26 8 H 1S 0.00438 0.09408 -0.04936 -0.11148 0.08982 27 9 H 1S 0.01292 0.10545 -0.00935 -0.13637 -0.09347 28 10 C 1S 0.15974 0.14901 0.36713 -0.17339 -0.25607 29 1PX -0.05351 0.05716 -0.13875 -0.00995 -0.20526 30 1PY -0.07901 -0.04150 -0.08327 -0.02404 -0.00148 31 1PZ -0.00717 -0.00315 -0.06330 -0.00162 -0.04568 32 11 C 1S 0.22074 0.08681 -0.01494 0.45338 -0.10453 33 1PX -0.04335 0.08733 0.00318 0.09113 -0.03330 34 1PY 0.07358 0.02220 0.02650 0.01807 -0.02466 35 1PZ 0.04483 -0.00091 -0.02276 0.00235 -0.01043 36 12 H 1S 0.01986 0.09966 -0.04916 0.11596 0.09273 37 13 H 1S 0.00508 0.09403 -0.05575 -0.03071 0.16653 38 14 H 1S 0.08061 0.03206 -0.02509 0.19624 -0.03723 39 15 O 1S 0.31750 0.03125 0.63200 -0.07076 0.41991 40 1PX 0.04860 0.05275 0.17326 -0.04224 -0.06528 41 1PY -0.10239 0.02502 0.02510 -0.06975 -0.07056 42 1PZ 0.11084 -0.00205 0.09467 -0.03233 0.02648 43 16 S 1S 0.57490 -0.13884 -0.09900 0.05088 0.06385 44 1PX 0.13575 0.02088 0.06359 0.10849 -0.00643 45 1PY 0.07357 -0.00671 0.12810 -0.07535 0.11860 46 1PZ 0.20579 -0.10465 -0.20822 -0.14420 -0.06381 47 1D 0 0.05188 -0.02765 -0.05175 -0.03489 -0.00942 48 1D+1 -0.01473 0.00183 -0.00186 -0.00670 -0.00253 49 1D-1 -0.00299 0.00013 -0.01002 -0.00016 -0.01583 50 1D+2 -0.00665 0.00362 -0.00977 0.00604 -0.01815 51 1D-2 0.00049 0.00047 0.01509 -0.01483 0.01173 52 17 O 1S 0.47705 -0.21012 -0.35797 -0.24798 -0.06453 53 1PX 0.03159 0.00181 0.00811 0.01971 -0.00555 54 1PY -0.00257 0.00492 0.03217 -0.01377 0.02037 55 1PZ -0.27579 0.09665 0.13297 0.05795 0.00457 56 18 H 1S 0.07417 0.03836 0.00244 0.19829 -0.03805 57 19 H 1S 0.06370 0.05324 0.13148 -0.08095 -0.11101 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30403 0.20395 -0.19987 -0.18964 -0.19938 2 1PX 0.04541 0.12795 0.01360 -0.14638 -0.07444 3 1PY -0.14225 -0.12139 -0.18577 0.18245 -0.14806 4 1PZ -0.00550 0.00976 -0.01322 -0.00669 -0.03108 5 2 C 1S -0.30931 -0.14310 -0.11100 0.32577 0.10962 6 1PX -0.13421 0.09441 -0.22508 -0.03831 -0.24276 7 1PY 0.01749 0.04458 -0.01652 0.17713 0.00791 8 1PZ -0.01978 0.02018 -0.03303 0.01073 -0.05328 9 3 C 1S 0.03941 -0.16134 0.23354 -0.15093 0.17306 10 1PX -0.12420 -0.18606 -0.04461 0.16052 0.14672 11 1PY -0.01199 0.16730 0.06153 0.30384 0.07643 12 1PZ -0.02024 -0.01266 0.01569 0.05686 -0.00959 13 4 C 1S 0.09518 -0.20259 -0.15158 -0.24697 -0.13560 14 1PX 0.15674 -0.17949 0.01731 0.10858 -0.12451 15 1PY -0.02398 -0.10236 0.20926 -0.26023 0.11076 16 1PZ 0.02597 -0.03980 0.03573 -0.00275 -0.04646 17 5 C 1S 0.35176 -0.09060 -0.01128 0.33026 -0.15383 18 1PX 0.04403 0.14609 0.23185 0.05521 0.21927 19 1PY 0.00383 -0.06536 0.01940 -0.17903 -0.00437 20 1PZ 0.00778 0.01798 0.04309 -0.00649 0.02355 21 6 C 1S 0.15424 0.27745 0.24148 -0.07830 0.20996 22 1PX -0.10787 0.12864 0.00820 -0.17047 0.08506 23 1PY -0.17453 0.04805 -0.11560 -0.22938 -0.11944 24 1PZ -0.03353 0.02522 -0.00829 -0.04831 -0.00195 25 7 H 1S 0.12793 0.19479 -0.03875 0.07556 -0.08690 26 8 H 1S -0.14869 0.12892 -0.12956 -0.11685 -0.17515 27 9 H 1S -0.13634 -0.03095 -0.07231 0.25042 0.03929 28 10 C 1S 0.26720 0.36159 0.00276 0.05391 -0.19462 29 1PX -0.02459 0.00773 0.20662 0.02036 0.03702 30 1PY 0.02920 0.09684 -0.06656 0.12559 -0.10095 31 1PZ -0.01277 0.00916 0.09358 0.02365 -0.12244 32 11 C 1S -0.26765 0.31435 -0.13773 0.06764 0.23355 33 1PX 0.10362 -0.08410 -0.19903 -0.10282 -0.03272 34 1PY -0.01934 -0.06454 0.11166 -0.13220 -0.14134 35 1PZ 0.02040 -0.02006 0.01176 -0.01811 -0.11073 36 12 H 1S 0.15434 -0.00732 -0.02930 0.25345 -0.07626 37 13 H 1S 0.07441 0.17059 0.14998 -0.04170 0.18232 38 14 H 1S -0.10373 0.16859 -0.11292 0.09991 0.15511 39 15 O 1S -0.05578 -0.26173 -0.17255 0.02039 0.22705 40 1PX 0.13411 0.17676 -0.12978 -0.05779 -0.00488 41 1PY 0.18875 0.14532 -0.27958 -0.01307 0.07404 42 1PZ 0.02186 0.01944 0.03752 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0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82946 30 1PY 0.99127 31 1PZ 1.10125 32 11 C 1S 1.13370 33 1PX 1.11260 34 1PY 1.16921 35 1PZ 1.19142 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80711 39 15 O 1S 1.86815 40 1PX 1.47885 41 1PY 1.52050 42 1PZ 1.70475 43 16 S 1S 1.83093 44 1PX 1.04353 45 1PY 0.76787 46 1PZ 0.78739 47 1D 0 0.08237 48 1D+1 0.10894 49 1D-1 0.10132 50 1D+2 0.02248 51 1D-2 0.03927 52 17 O 1S 1.88524 53 1PX 1.77370 54 1PY 1.70565 55 1PZ 1.32698 56 18 H 1S 0.80516 57 19 H 1S 0.85291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158015 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896978 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201217 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119045 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 0.844776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019431 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807109 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572251 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 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 0.852906 Mulliken charges: 1 1 C -0.158015 2 C -0.142134 3 C -0.092858 4 C 0.103022 5 C -0.201217 6 C -0.119045 7 H 0.155224 8 H 0.149182 9 H 0.147641 10 C -0.019431 11 C -0.606929 12 H 0.152071 13 H 0.145599 14 H 0.192891 15 O -0.572251 16 S 1.215884 17 O -0.691564 18 H 0.194836 19 H 0.147094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008833 2 C 0.005507 3 C -0.092858 4 C 0.103022 5 C -0.049146 6 C 0.026554 10 C 0.282886 11 C -0.219203 15 O -0.572251 16 S 1.215884 17 O -0.691564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9235 Z= -2.6653 Tot= 3.1688 N-N= 3.431199957320D+02 E-N=-6.145705489451D+02 KE=-3.440777041969D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938699 2 O -1.103590 -1.088998 3 O -1.065844 -0.917377 4 O -1.003189 -0.996266 5 O -0.980788 -0.942754 6 O -0.920407 -0.884441 7 O -0.861071 -0.837733 8 O -0.810163 -0.726928 9 O -0.785185 -0.775383 10 O -0.706030 -0.673635 11 O -0.649438 -0.581840 12 O -0.616397 -0.549611 13 O -0.590204 -0.545251 14 O -0.587716 -0.554867 15 O -0.572380 -0.572053 16 O -0.545479 -0.494927 17 O -0.535342 -0.463292 18 O -0.526530 -0.505350 19 O -0.515154 -0.451710 20 O -0.487804 -0.437009 21 O -0.474612 -0.430421 22 O -0.468039 -0.415096 23 O -0.450904 -0.407513 24 O -0.445707 -0.378460 25 O -0.409668 -0.292071 26 O -0.396665 -0.290034 27 O -0.359026 -0.392932 28 O -0.348020 -0.387033 29 O -0.328896 -0.272200 30 V 0.004049 -0.286034 31 V 0.005495 -0.279953 32 V 0.010252 -0.112215 33 V 0.026755 -0.144405 34 V 0.049439 -0.127076 35 V 0.090076 -0.244021 36 V 0.111627 -0.130462 37 V 0.123297 -0.211515 38 V 0.137207 -0.203391 39 V 0.161664 -0.226114 40 V 0.170547 -0.208463 41 V 0.174432 -0.172391 42 V 0.178258 -0.222874 43 V 0.180093 -0.226596 44 V 0.185544 -0.201708 45 V 0.192967 -0.249389 46 V 0.200422 -0.249339 47 V 0.202213 -0.236932 48 V 0.206762 -0.196396 49 V 0.209256 -0.238038 50 V 0.210854 -0.180660 51 V 0.216934 -0.144770 52 V 0.220319 -0.229990 53 V 0.222538 -0.228569 54 V 0.226298 -0.190807 55 V 0.228735 -0.122983 56 V 0.233968 -0.106308 57 V 0.266752 -0.032226 Total kinetic energy from orbitals=-3.440777041969D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-4.7363465623,-1.8477941984,0.22 34458782|C,-3.3490026771,-1.7690400064,0.3272498274|C,-2.6848911767,-0 .5367885284,0.1910832354|C,-3.4308490281,0.6290746529,-0.0486324227|C, -4.833268606,0.5390975434,-0.1500049742|C,-5.4814554599,-0.6867873389, -0.0153645217|H,-0.7108952851,-1.3133837155,-0.3031619078|H,-5.2391981 521,-2.8070137804,0.3299731883|H,-2.7726960146,-2.6740660458,0.5184267 58|C,-1.188398052,-0.5540079584,0.3524303918|C,-2.8041647696,1.9693350 061,-0.2287962898|H,-5.4183645605,1.4389567888,-0.3329820611|H,-6.5660 228521,-0.7420697682,-0.0936781551|H,-3.4500899512,2.7677546325,0.1874 184818|O,-0.5318846705,0.6474389166,-0.0502429131|S,-1.148569461,2.110 5592386,0.5211108487|O,-1.3143601958,2.0453666661,1.9741958287|H,-2.69 85126213,2.1888762756,-1.3112769357|H,-0.9129811242,-0.7547365802,1.41 08286329||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=3.016e -009|RMSF=1.760e-005|Dipole=-0.5020662,-0.0425082,-1.1403635|PG=C01 [X (C8H8O2S1)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 0 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 10:19:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.7363465623,-1.8477941984,0.2234458782 C,0,-3.3490026771,-1.7690400064,0.3272498274 C,0,-2.6848911767,-0.5367885284,0.1910832354 C,0,-3.4308490281,0.6290746529,-0.0486324227 C,0,-4.833268606,0.5390975434,-0.1500049742 C,0,-5.4814554599,-0.6867873389,-0.0153645217 H,0,-0.7108952851,-1.3133837155,-0.3031619078 H,0,-5.2391981521,-2.8070137804,0.3299731883 H,0,-2.7726960146,-2.6740660458,0.518426758 C,0,-1.188398052,-0.5540079584,0.3524303918 C,0,-2.8041647696,1.9693350061,-0.2287962898 H,0,-5.4183645605,1.4389567888,-0.3329820611 H,0,-6.5660228521,-0.7420697682,-0.0936781551 H,0,-3.4500899512,2.7677546325,0.1874184818 O,0,-0.5318846705,0.6474389166,-0.0502429131 S,0,-1.148569461,2.1105592386,0.5211108487 O,0,-1.3143601958,2.0453666661,1.9741958287 H,0,-2.6985126213,2.1888762756,-1.3112769357 H,0,-0.9129811242,-0.7547365802,1.4108286329 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4064 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.5053 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.409 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0888 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1111 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4271 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1119 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1081 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.823 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1096 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.7164 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1701 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8262 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5127 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6609 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.5351 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 116.6825 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 123.7617 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.9344 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 117.8553 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8187 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6157 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5654 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9034 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0197 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0768 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.829 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 114.6753 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.5086 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 102.1924 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 109.3795 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 107.8552 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.9415 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 113.6901 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 109.6265 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 108.6055 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 106.2231 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 107.4286 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 117.7945 calculate D2E/DX2 analytically ! ! A32 A(11,16,15) 97.2064 calculate D2E/DX2 analytically ! ! A33 A(11,16,17) 107.5781 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8068 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.193 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.6788 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9611 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1672 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1048 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7729 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.9508 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0731 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.1884 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.5953 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.6832 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2762 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0951 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.9013 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.383 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8108 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 52.4302 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 168.1772 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -69.6748 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -129.237 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -13.49 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 108.658 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0096 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8323 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.8763 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.3009 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -145.9088 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -23.1595 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 97.0868 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 35.2699 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) 158.0192 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -81.7345 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.0139 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.8637 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.8368 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0409 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) 48.5975 calculate D2E/DX2 analytically ! ! D38 D(7,10,15,16) 169.7899 calculate D2E/DX2 analytically ! ! D39 D(19,10,15,16) -74.9795 calculate D2E/DX2 analytically ! ! D40 D(4,11,16,15) 45.6129 calculate D2E/DX2 analytically ! ! D41 D(4,11,16,17) -67.8612 calculate D2E/DX2 analytically ! ! D42 D(14,11,16,15) 169.6366 calculate D2E/DX2 analytically ! ! D43 D(14,11,16,17) 56.1626 calculate D2E/DX2 analytically ! ! D44 D(18,11,16,15) -75.8661 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,17) 170.6599 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) -61.0041 calculate D2E/DX2 analytically ! ! D47 D(10,15,16,17) 50.6554 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 -4.736347 -1.847794 0.223446 2 6 0 -3.349003 -1.769040 0.327250 3 6 0 -2.684891 -0.536789 0.191083 4 6 0 -3.430849 0.629075 -0.048632 5 6 0 -4.833269 0.539098 -0.150005 6 6 0 -5.481455 -0.686787 -0.015365 7 1 0 -0.710895 -1.313384 -0.303162 8 1 0 -5.239198 -2.807014 0.329973 9 1 0 -2.772696 -2.674066 0.518427 10 6 0 -1.188398 -0.554008 0.352430 11 6 0 -2.804165 1.969335 -0.228796 12 1 0 -5.418365 1.438957 -0.332982 13 1 0 -6.566023 -0.742070 -0.093678 14 1 0 -3.450090 2.767755 0.187418 15 8 0 -0.531885 0.647439 -0.050243 16 16 0 -1.148569 2.110559 0.521111 17 8 0 -1.314360 2.045367 1.974196 18 1 0 -2.698513 2.188876 -1.311277 19 1 0 -0.912981 -0.754737 1.410829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.434800 1.406424 0.000000 4 C 2.813046 2.428773 1.404690 0.000000 5 C 2.417873 2.785375 2.426808 1.408955 0.000000 6 C 1.400055 2.415784 2.808183 2.436716 1.393222 7 H 4.094773 2.750391 2.178081 3.352026 4.522069 8 H 1.088260 2.156441 3.420190 3.901304 3.404647 9 H 2.150735 1.089839 2.163982 3.415474 3.875201 10 C 3.778685 2.478941 1.505264 2.566929 3.838281 11 C 4.302130 3.818571 2.543851 1.490466 2.483757 12 H 3.402571 3.874198 3.413223 2.164944 1.088836 13 H 2.161229 3.403097 3.896975 3.422190 2.155690 14 H 4.791560 4.540075 3.391983 2.151753 2.644608 15 O 4.896794 3.730687 2.469022 2.899023 4.303905 16 S 5.350636 4.464390 3.078580 2.779965 4.061637 17 O 5.470998 4.626219 3.424233 3.252267 4.377647 18 H 4.775233 4.332783 3.112318 2.136251 2.937262 19 H 4.150033 2.852570 2.162162 3.222517 4.413486 6 7 8 9 10 6 C 0.000000 7 H 4.820134 0.000000 8 H 2.161783 4.810127 0.000000 9 H 3.401704 2.603361 2.477261 0.000000 10 C 4.310829 1.111063 4.635248 2.651830 0.000000 11 C 3.777357 3.894040 5.390280 4.703244 3.052177 12 H 2.150267 5.453122 4.301148 4.964012 4.725920 13 H 1.088795 5.886663 2.490771 4.300769 5.399373 14 H 4.012658 4.939590 5.856558 5.493800 4.022013 15 O 5.126366 1.985154 5.851206 4.046853 1.427106 16 S 5.185254 3.548855 6.399398 5.052765 2.670198 17 O 5.365417 4.102649 6.453946 5.149665 3.066388 18 H 4.206376 4.151234 5.840180 5.196299 3.545671 19 H 4.786398 1.814026 4.908793 2.817578 1.111914 11 12 13 14 15 11 C 0.000000 12 H 2.669494 0.000000 13 H 4.639132 2.476139 0.000000 14 H 1.108119 2.431178 4.701800 0.000000 15 O 2.634871 4.958238 6.192208 3.614989 0.000000 16 S 1.822992 4.405868 6.153394 2.416662 1.687444 17 O 2.660540 4.746963 6.294908 2.876762 2.581632 18 H 1.109561 2.986140 5.003062 1.773713 2.942875 19 H 3.699393 5.305812 5.849836 4.510166 2.060597 16 17 18 19 16 S 0.000000 17 O 1.463965 0.000000 18 H 2.401271 3.568025 0.000000 19 H 3.009488 2.884279 4.388945 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 3.059655 0.528516 0.272006 2 6 0 1.918134 1.319735 0.159744 3 6 0 0.662848 0.741094 -0.099986 4 6 0 0.559136 -0.652346 -0.243940 5 6 0 1.718955 -1.443699 -0.126748 6 6 0 2.958145 -0.860502 0.128906 7 1 0 -0.330482 2.516811 -0.877264 8 1 0 4.025756 0.987586 0.472542 9 1 0 2.000112 2.400149 0.276947 10 6 0 -0.512300 1.679120 -0.170385 11 6 0 -0.727514 -1.342522 -0.543404 12 1 0 1.645899 -2.524734 -0.234402 13 1 0 3.846303 -1.483776 0.219351 14 1 0 -0.770493 -2.332725 -0.047845 15 8 0 -1.707381 1.098876 -0.691659 16 16 0 -2.201867 -0.385604 -0.059782 17 8 0 -2.225736 -0.319123 1.402478 18 1 0 -0.800830 -1.537830 -1.633177 19 1 0 -0.743818 2.089781 0.836646 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489426 0.7368806 0.6155480 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.781909950628 0.998751346707 0.514016115483 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 3.624747450160 2.493938246451 0.301873151779 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 1.252600354966 1.400464230755 -0.188945603896 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 1.056614545547 -1.232755630076 -0.460979530391 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 3.248355113979 -2.728194873438 -0.239519206176 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 5.590084131228 -1.626113568612 0.243597451503 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 -0.624521362843 4.756083277927 -1.657789605820 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 7.607575745042 1.866266541380 0.892974687774 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 3.779664456946 4.535623703829 0.523354363708 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 -0.968105996488 3.173077865594 -0.321980396040 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 -1.374801353633 -2.536999642900 -1.026885110999 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 3.110299105438 -4.771056179136 -0.442955021844 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 7.268459833129 -2.803930537177 0.414513946059 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 -1.456021627036 -4.408211769654 -0.090413602175 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 -3.226482919268 2.076575159370 -1.307045895459 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 -4.160925290014 -0.728686069175 -0.112971427928 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 -4.206031450074 -0.603055435352 2.650298763113 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 -1.513348583447 -2.906077745763 -3.086257242930 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 -1.405613150590 3.949114176356 1.581031153279 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 343.1199957320 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: "H:\Labs Year 3\Transition States\Exercise 3\DA product 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=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082395866E-01 A.U. after 2 cycles NFock= 1 Conv=0.61D-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=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98079 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46804 -0.45090 -0.44571 -0.40967 Alpha occ. eigenvalues -- -0.39666 -0.35903 -0.34802 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01025 0.02676 0.04944 Alpha virt. eigenvalues -- 0.09008 0.11163 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19297 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22874 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10359 -1.06584 -1.00319 -0.98079 1 1 C 1S 0.02332 0.32999 -0.15148 -0.27946 0.21809 2 1PX -0.01519 -0.11705 0.02942 0.05483 0.04727 3 1PY -0.00478 -0.05078 0.03495 -0.03732 -0.14179 4 1PZ -0.00272 -0.02392 0.00789 0.00545 -0.00560 5 2 C 1S 0.04278 0.35049 -0.06857 -0.31490 -0.17522 6 1PX -0.02221 -0.02265 -0.05805 -0.03075 0.18247 7 1PY -0.01752 -0.12442 0.04710 0.02037 -0.03978 8 1PZ -0.00425 -0.01578 -0.00582 -0.00341 0.02522 9 3 C 1S 0.13474 0.37700 0.08383 -0.08706 -0.40043 10 1PX -0.04684 0.08869 -0.12523 -0.08311 0.03692 11 1PY -0.02768 -0.06024 0.06367 -0.18458 -0.07266 12 1PZ -0.00420 0.00772 -0.01762 -0.03347 -0.00509 13 4 C 1S 0.15948 0.36006 -0.04329 0.37759 -0.14115 14 1PX -0.05297 0.10716 -0.06757 -0.08012 0.09552 15 1PY 0.01736 0.05706 0.05008 -0.14388 -0.13100 16 1PZ 0.00121 0.01812 -0.01157 -0.03329 0.00313 17 5 C 1S 0.05637 0.33988 -0.14664 0.22392 0.23069 18 1PX -0.02783 0.00078 -0.02548 -0.14496 0.14623 19 1PY 0.02135 0.12817 -0.03653 -0.00814 0.01161 20 1PZ -0.00120 0.01066 -0.00839 -0.02596 0.02451 21 6 C 1S 0.02550 0.32912 -0.16885 -0.08301 0.39495 22 1PX -0.01644 -0.10607 0.03767 -0.05668 -0.02487 23 1PY 0.00578 0.07174 -0.02728 -0.10689 0.01213 24 1PZ -0.00192 -0.01119 0.00360 -0.01928 -0.00332 25 7 H 1S 0.04351 0.05952 0.13820 -0.08631 -0.11710 26 8 H 1S 0.00438 0.09408 -0.04936 -0.11148 0.08982 27 9 H 1S 0.01292 0.10545 -0.00935 -0.13637 -0.09347 28 10 C 1S 0.15974 0.14901 0.36713 -0.17339 -0.25607 29 1PX -0.05351 0.05716 -0.13875 -0.00995 -0.20526 30 1PY -0.07901 -0.04150 -0.08327 -0.02404 -0.00148 31 1PZ -0.00717 -0.00315 -0.06330 -0.00162 -0.04568 32 11 C 1S 0.22074 0.08681 -0.01494 0.45338 -0.10453 33 1PX -0.04335 0.08733 0.00318 0.09113 -0.03330 34 1PY 0.07358 0.02220 0.02650 0.01807 -0.02466 35 1PZ 0.04483 -0.00091 -0.02276 0.00235 -0.01043 36 12 H 1S 0.01986 0.09966 -0.04916 0.11596 0.09273 37 13 H 1S 0.00508 0.09403 -0.05575 -0.03071 0.16653 38 14 H 1S 0.08061 0.03206 -0.02509 0.19624 -0.03723 39 15 O 1S 0.31750 0.03125 0.63200 -0.07076 0.41991 40 1PX 0.04860 0.05275 0.17326 -0.04224 -0.06528 41 1PY -0.10239 0.02502 0.02510 -0.06975 -0.07056 42 1PZ 0.11084 -0.00205 0.09467 -0.03233 0.02648 43 16 S 1S 0.57490 -0.13884 -0.09900 0.05088 0.06385 44 1PX 0.13575 0.02088 0.06359 0.10849 -0.00643 45 1PY 0.07357 -0.00671 0.12810 -0.07535 0.11860 46 1PZ 0.20579 -0.10465 -0.20822 -0.14420 -0.06381 47 1D 0 0.05188 -0.02765 -0.05175 -0.03489 -0.00942 48 1D+1 -0.01473 0.00183 -0.00186 -0.00670 -0.00253 49 1D-1 -0.00299 0.00013 -0.01002 -0.00016 -0.01583 50 1D+2 -0.00665 0.00362 -0.00977 0.00604 -0.01815 51 1D-2 0.00049 0.00047 0.01509 -0.01483 0.01173 52 17 O 1S 0.47705 -0.21012 -0.35797 -0.24798 -0.06453 53 1PX 0.03159 0.00181 0.00811 0.01971 -0.00555 54 1PY -0.00257 0.00492 0.03217 -0.01377 0.02037 55 1PZ -0.27579 0.09665 0.13297 0.05795 0.00457 56 18 H 1S 0.07417 0.03836 0.00244 0.19829 -0.03805 57 19 H 1S 0.06370 0.05324 0.13148 -0.08095 -0.11101 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78518 -0.70603 1 1 C 1S -0.30403 0.20395 -0.19987 -0.18964 -0.19938 2 1PX 0.04541 0.12795 0.01360 -0.14638 -0.07444 3 1PY -0.14225 -0.12139 -0.18577 0.18245 -0.14806 4 1PZ -0.00550 0.00976 -0.01322 -0.00669 -0.03108 5 2 C 1S -0.30931 -0.14310 -0.11100 0.32577 0.10962 6 1PX -0.13421 0.09441 -0.22508 -0.03831 -0.24276 7 1PY 0.01749 0.04458 -0.01652 0.17713 0.00791 8 1PZ -0.01978 0.02018 -0.03303 0.01073 -0.05328 9 3 C 1S 0.03941 -0.16134 0.23354 -0.15093 0.17306 10 1PX -0.12420 -0.18606 -0.04461 0.16052 0.14672 11 1PY -0.01199 0.16730 0.06153 0.30384 0.07643 12 1PZ -0.02024 -0.01266 0.01569 0.05686 -0.00959 13 4 C 1S 0.09518 -0.20259 -0.15158 -0.24697 -0.13560 14 1PX 0.15674 -0.17949 0.01731 0.10858 -0.12451 15 1PY -0.02398 -0.10236 0.20926 -0.26023 0.11076 16 1PZ 0.02597 -0.03980 0.03573 -0.00275 -0.04646 17 5 C 1S 0.35176 -0.09060 -0.01128 0.33026 -0.15383 18 1PX 0.04403 0.14609 0.23185 0.05521 0.21927 19 1PY 0.00383 -0.06536 0.01940 -0.17903 -0.00437 20 1PZ 0.00778 0.01798 0.04309 -0.00649 0.02355 21 6 C 1S 0.15424 0.27745 0.24148 -0.07830 0.20996 22 1PX -0.10787 0.12864 0.00820 -0.17047 0.08506 23 1PY -0.17453 0.04805 -0.11560 -0.22938 -0.11944 24 1PZ -0.03353 0.02522 -0.00829 -0.04831 -0.00195 25 7 H 1S 0.12793 0.19479 -0.03875 0.07556 -0.08690 26 8 H 1S -0.14869 0.12892 -0.12956 -0.11685 -0.17515 27 9 H 1S -0.13634 -0.03095 -0.07231 0.25042 0.03929 28 10 C 1S 0.26720 0.36159 0.00276 0.05391 -0.19462 29 1PX -0.02459 0.00773 0.20662 0.02036 0.03702 30 1PY 0.02920 0.09684 -0.06656 0.12559 -0.10095 31 1PZ -0.01277 0.00916 0.09358 0.02365 -0.12244 32 11 C 1S -0.26765 0.31435 -0.13773 0.06764 0.23355 33 1PX 0.10362 -0.08410 -0.19903 -0.10282 -0.03272 34 1PY -0.01934 -0.06454 0.11166 -0.13220 -0.14134 35 1PZ 0.02040 -0.02006 0.01176 -0.01811 -0.11073 36 12 H 1S 0.15434 -0.00732 -0.02930 0.25345 -0.07626 37 13 H 1S 0.07441 0.17059 0.14998 -0.04170 0.18232 38 14 H 1S -0.10373 0.16859 -0.11292 0.09991 0.15511 39 15 O 1S -0.05578 -0.26173 -0.17255 0.02039 0.22705 40 1PX 0.13411 0.17676 -0.12978 -0.05779 -0.00488 41 1PY 0.18875 0.14532 -0.27958 -0.01307 0.07404 42 1PZ 0.02186 0.01944 0.03752 0.00462 -0.16492 43 16 S 1S -0.23115 0.01717 0.36668 0.12667 -0.26996 44 1PX -0.10945 0.07920 0.05875 -0.00419 0.01588 45 1PY 0.01001 -0.18424 0.05602 -0.02312 -0.07840 46 1PZ 0.17812 -0.00186 -0.13371 -0.03992 -0.01467 47 1D 0 0.03624 -0.00860 -0.02632 -0.00560 0.00674 48 1D+1 0.01155 -0.00261 -0.00680 -0.00200 -0.00784 49 1D-1 0.01083 0.02523 -0.01419 -0.00083 -0.00018 50 1D+2 0.00790 0.02105 -0.01238 -0.00873 0.00271 51 1D-2 0.01016 -0.02358 0.00516 -0.00659 -0.01475 52 17 O 1S 0.29069 -0.06053 -0.34088 -0.09752 0.30242 53 1PX -0.02055 0.02327 0.01837 -0.00437 -0.00859 54 1PY 0.00572 -0.03953 0.01442 -0.01008 -0.03461 55 1PZ -0.00462 0.00240 -0.09487 -0.03721 0.17966 56 18 H 1S -0.13195 0.16036 -0.07209 0.05881 0.19159 57 19 H 1S 0.11732 0.17858 0.01145 0.06184 -0.18267 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58772 -0.57238 1 1 C 1S -0.05376 -0.01528 -0.08162 -0.14463 0.08694 2 1PX -0.27348 0.05013 -0.25911 0.05796 0.13633 3 1PY -0.09293 0.24803 0.06182 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1PY 1.52050 42 1PZ 0.00000 1.70475 43 16 S 1S 0.00000 0.00000 1.83093 44 1PX 0.00000 0.00000 0.00000 1.04353 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76787 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 0.78739 47 1D 0 0.00000 0.08237 48 1D+1 0.00000 0.00000 0.10894 49 1D-1 0.00000 0.00000 0.00000 0.10132 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02248 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 0.03927 52 17 O 1S 0.00000 1.88524 53 1PX 0.00000 0.00000 1.77370 54 1PY 0.00000 0.00000 0.00000 1.70565 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32698 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 0.80516 57 19 H 1S 0.00000 0.85291 Gross orbital populations: 1 1 1 C 1S 1.10439 2 1PX 1.04549 3 1PY 0.99289 4 1PZ 1.01525 5 2 C 1S 1.10518 6 1PX 0.97015 7 1PY 1.06470 8 1PZ 1.00210 9 3 C 1S 1.10259 10 1PX 0.97858 11 1PY 0.98098 12 1PZ 1.03071 13 4 C 1S 1.07825 14 1PX 0.91971 15 1PY 0.93784 16 1PZ 0.96117 17 5 C 1S 1.10919 18 1PX 0.98327 19 1PY 1.07184 20 1PZ 1.03692 21 6 C 1S 1.10460 22 1PX 1.02899 23 1PY 1.00156 24 1PZ 0.98389 25 7 H 1S 0.84478 26 8 H 1S 0.85082 27 9 H 1S 0.85236 28 10 C 1S 1.09745 29 1PX 0.82946 30 1PY 0.99127 31 1PZ 1.10125 32 11 C 1S 1.13370 33 1PX 1.11260 34 1PY 1.16921 35 1PZ 1.19142 36 12 H 1S 0.84793 37 13 H 1S 0.85440 38 14 H 1S 0.80711 39 15 O 1S 1.86815 40 1PX 1.47885 41 1PY 1.52050 42 1PZ 1.70475 43 16 S 1S 1.83093 44 1PX 1.04353 45 1PY 0.76787 46 1PZ 0.78739 47 1D 0 0.08237 48 1D+1 0.10894 49 1D-1 0.10132 50 1D+2 0.02248 51 1D-2 0.03927 52 17 O 1S 1.88524 53 1PX 1.77370 54 1PY 1.70565 55 1PZ 1.32698 56 18 H 1S 0.80516 57 19 H 1S 0.85291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158015 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.092858 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.896978 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.201218 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119045 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 0.844776 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850818 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852359 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.019431 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.606929 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847929 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 0.854401 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.807109 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572251 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784116 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691564 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805164 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 0.852906 Mulliken charges: 1 1 C -0.158015 2 C -0.142134 3 C -0.092858 4 C 0.103022 5 C -0.201218 6 C -0.119045 7 H 0.155224 8 H 0.149182 9 H 0.147641 10 C -0.019431 11 C -0.606929 12 H 0.152071 13 H 0.145599 14 H 0.192891 15 O -0.572251 16 S 1.215884 17 O -0.691564 18 H 0.194836 19 H 0.147094 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008833 2 C 0.005507 3 C -0.092858 4 C 0.103022 5 C -0.049146 6 C 0.026554 10 C 0.282886 11 C -0.219203 15 O -0.572251 16 S 1.215884 17 O -0.691564 APT charges: 1 1 C -0.241833 2 C -0.124385 3 C -0.109896 4 C 0.192335 5 C -0.242673 6 C -0.133503 7 H 0.131730 8 H 0.188375 9 H 0.170479 10 C 0.083914 11 C -0.813721 12 H 0.178506 13 H 0.180705 14 H 0.217851 15 O -0.781152 16 S 1.564351 17 O -0.775206 18 H 0.200770 19 H 0.113364 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053458 2 C 0.046093 3 C -0.109896 4 C 0.192335 5 C -0.064167 6 C 0.047203 10 C 0.329008 11 C -0.395100 15 O -0.781152 16 S 1.564351 17 O -0.775206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4440 Y= -0.9235 Z= -2.6653 Tot= 3.1688 N-N= 3.431199957320D+02 E-N=-6.145705489441D+02 KE=-3.440777042034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938699 2 O -1.103590 -1.088998 3 O -1.065844 -0.917377 4 O -1.003189 -0.996266 5 O -0.980788 -0.942754 6 O -0.920407 -0.884441 7 O -0.861071 -0.837733 8 O -0.810163 -0.726928 9 O -0.785185 -0.775383 10 O -0.706030 -0.673635 11 O -0.649438 -0.581840 12 O -0.616397 -0.549611 13 O -0.590204 -0.545251 14 O -0.587716 -0.554867 15 O -0.572380 -0.572053 16 O -0.545479 -0.494927 17 O -0.535342 -0.463292 18 O -0.526530 -0.505350 19 O -0.515154 -0.451710 20 O -0.487804 -0.437009 21 O -0.474612 -0.430421 22 O -0.468039 -0.415096 23 O -0.450904 -0.407513 24 O -0.445707 -0.378460 25 O -0.409668 -0.292071 26 O -0.396665 -0.290034 27 O -0.359026 -0.392932 28 O -0.348020 -0.387033 29 O -0.328896 -0.272200 30 V 0.004049 -0.286034 31 V 0.005495 -0.279953 32 V 0.010252 -0.112215 33 V 0.026755 -0.144405 34 V 0.049439 -0.127076 35 V 0.090076 -0.244021 36 V 0.111627 -0.130462 37 V 0.123297 -0.211515 38 V 0.137207 -0.203391 39 V 0.161664 -0.226114 40 V 0.170547 -0.208463 41 V 0.174432 -0.172391 42 V 0.178258 -0.222874 43 V 0.180093 -0.226596 44 V 0.185544 -0.201708 45 V 0.192967 -0.249389 46 V 0.200422 -0.249339 47 V 0.202213 -0.236932 48 V 0.206762 -0.196396 49 V 0.209256 -0.238038 50 V 0.210854 -0.180660 51 V 0.216934 -0.144770 52 V 0.220319 -0.229990 53 V 0.222538 -0.228569 54 V 0.226298 -0.190807 55 V 0.228735 -0.122983 56 V 0.233968 -0.106308 57 V 0.266752 -0.032226 Total kinetic energy from orbitals=-3.440777042034D+01 Exact polarizability: 119.854 -0.596 102.527 1.162 0.673 50.085 Approx polarizability: 87.929 0.842 93.852 2.980 0.605 44.287 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 --- -1.4662 -0.3806 -0.1271 0.2118 0.8156 1.4673 Low frequencies --- 27.7961 97.2475 141.3197 Diagonal vibrational polarizability: 185.9252222 49.0926772 59.2436571 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 -- 27.7957 97.2475 141.3197 Red. masses -- 4.1158 5.3642 2.9705 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7047 9.0816 11.3898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 0.14 -0.06 0.00 0.14 -0.02 0.01 -0.09 2 6 -0.04 -0.01 0.03 -0.09 -0.03 0.24 -0.02 0.01 -0.09 3 6 -0.02 0.01 -0.09 -0.05 -0.04 0.08 -0.03 -0.01 0.02 4 6 -0.03 0.01 -0.09 -0.01 -0.03 -0.05 -0.03 -0.01 0.03 5 6 -0.05 -0.01 0.02 0.04 0.01 -0.22 -0.04 -0.02 0.12 6 6 -0.07 -0.03 0.13 0.01 0.02 -0.14 -0.04 0.00 0.07 7 1 -0.01 -0.11 -0.37 0.00 -0.03 0.04 -0.10 0.19 0.50 8 1 -0.07 -0.04 0.22 -0.09 0.00 0.27 0.00 0.02 -0.19 9 1 -0.03 -0.01 0.03 -0.14 -0.05 0.42 -0.01 0.02 -0.18 10 6 0.00 0.04 -0.19 -0.06 -0.05 -0.01 -0.08 -0.05 0.22 11 6 -0.02 0.06 -0.21 -0.01 -0.07 0.06 -0.01 0.01 -0.11 12 1 -0.06 -0.01 0.02 0.09 0.02 -0.41 -0.05 -0.03 0.21 13 1 -0.09 -0.04 0.22 0.05 0.05 -0.28 -0.05 -0.01 0.15 14 1 -0.01 -0.05 -0.43 0.02 -0.02 0.16 -0.03 -0.06 -0.25 15 8 -0.08 0.01 0.02 0.03 -0.10 -0.19 0.02 -0.01 -0.06 16 16 0.03 0.00 0.08 0.01 -0.02 0.03 0.01 -0.02 -0.03 17 8 0.25 -0.06 0.08 0.14 0.29 0.03 0.18 0.11 -0.03 18 1 -0.07 0.31 -0.25 -0.07 -0.17 0.08 0.04 0.16 -0.14 19 1 0.09 0.24 -0.26 -0.20 -0.10 -0.02 -0.17 -0.39 0.34 4 5 6 A A A Frequencies -- 225.4379 254.8407 294.3834 Red. masses -- 3.1010 3.3829 7.3314 Frc consts -- 0.0929 0.1294 0.3743 IR Inten -- 5.3539 3.3212 19.5929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.15 -0.06 0.01 0.01 -0.02 0.07 -0.02 2 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 3 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 4 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 5 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 6 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 7 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 8 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 9 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 10 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 11 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 12 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 13 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 14 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 7 8 9 A A A Frequencies -- 338.9446 393.0025 410.1029 Red. masses -- 5.8863 9.0090 2.4851 Frc consts -- 0.3984 0.8198 0.2463 IR Inten -- 20.3488 26.2973 12.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.14 -0.01 -0.20 0.05 -0.11 -0.03 0.00 0.03 2 6 0.11 0.02 0.02 -0.20 0.03 0.02 0.00 0.01 -0.15 3 6 0.01 0.21 0.03 -0.12 -0.04 0.00 -0.05 -0.03 0.20 4 6 -0.03 0.22 0.02 -0.09 -0.05 -0.13 -0.03 -0.03 0.18 5 6 -0.15 0.05 -0.01 -0.13 -0.05 0.00 0.02 0.00 -0.16 6 6 -0.09 -0.14 -0.02 -0.19 0.04 0.02 -0.02 0.00 0.06 7 1 -0.20 0.02 -0.18 0.16 0.14 0.03 0.12 -0.14 -0.17 8 1 0.08 -0.26 -0.02 -0.18 0.07 -0.24 -0.03 0.01 0.05 9 1 0.28 0.01 0.05 -0.25 0.03 0.11 0.06 0.05 -0.54 10 6 -0.07 0.13 -0.01 0.09 0.17 0.05 0.01 0.02 0.00 11 6 0.10 0.00 0.05 0.02 -0.20 -0.10 0.00 0.00 0.00 12 1 -0.32 0.06 -0.03 -0.10 -0.06 0.08 0.09 0.04 -0.55 13 1 -0.16 -0.24 -0.04 -0.17 0.08 0.13 -0.02 0.00 0.12 14 1 0.26 0.04 0.18 0.07 -0.24 -0.19 -0.06 -0.08 -0.18 15 8 -0.10 -0.02 0.16 0.25 0.01 0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 0.31 -0.01 0.07 0.01 0.00 -0.01 17 8 0.02 0.16 -0.08 -0.22 0.02 0.04 0.01 0.00 -0.01 18 1 0.18 -0.19 0.08 -0.12 -0.14 -0.10 0.11 0.19 -0.05 19 1 -0.04 0.26 -0.07 0.09 0.24 0.01 -0.05 0.26 -0.12 10 11 12 A A A Frequencies -- 437.0395 454.7867 568.7119 Red. masses -- 6.2451 2.7016 6.2544 Frc consts -- 0.7028 0.3292 1.1919 IR Inten -- 21.7107 1.4328 1.5902 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 -0.07 -0.05 0.02 0.19 -0.25 0.03 -0.08 2 6 0.07 0.07 0.06 0.01 0.04 -0.09 -0.04 0.29 0.06 3 6 0.11 -0.05 0.06 0.04 0.00 -0.12 0.14 -0.01 -0.03 4 6 -0.14 -0.02 -0.12 -0.06 -0.02 0.12 0.18 0.00 0.05 5 6 -0.08 0.10 -0.03 -0.06 -0.01 0.08 -0.03 -0.31 -0.07 6 6 -0.11 0.14 0.08 -0.02 0.05 -0.19 -0.22 -0.02 0.00 7 1 0.16 -0.22 -0.25 -0.02 0.08 0.07 0.02 -0.15 -0.03 8 1 0.15 0.09 -0.24 -0.10 -0.04 0.56 -0.14 -0.14 -0.14 9 1 -0.05 0.07 0.13 0.00 0.06 -0.23 -0.06 0.26 0.17 10 6 0.21 -0.03 0.02 0.06 0.01 0.00 0.08 -0.16 -0.02 11 6 -0.16 -0.11 -0.05 -0.03 -0.03 0.00 0.10 0.21 0.10 12 1 0.02 0.09 -0.02 -0.04 -0.02 0.19 -0.05 -0.28 -0.11 13 1 -0.17 0.06 0.25 0.04 0.08 -0.57 -0.09 0.17 0.13 14 1 -0.08 -0.04 0.09 -0.07 -0.10 -0.16 0.06 0.21 0.12 15 8 0.22 -0.13 0.17 0.07 -0.01 0.05 0.01 -0.06 0.06 16 16 -0.16 -0.06 -0.04 0.00 -0.02 -0.01 -0.01 0.01 -0.03 17 8 0.09 0.07 -0.04 0.01 0.01 -0.02 0.03 0.00 -0.03 18 1 -0.19 -0.27 -0.01 0.06 0.13 -0.04 0.16 0.22 0.09 19 1 0.28 0.24 -0.08 0.14 -0.09 0.07 0.14 -0.18 0.01 13 14 15 A A A Frequencies -- 613.8626 639.1656 663.0645 Red. masses -- 6.2054 3.4291 5.8047 Frc consts -- 1.3777 0.8254 1.5036 IR Inten -- 36.0209 26.4646 68.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.10 -0.02 0.01 0.00 0.08 -0.05 0.02 0.05 2 6 -0.18 -0.07 -0.07 0.06 0.05 -0.07 0.02 0.07 -0.05 3 6 -0.17 0.06 -0.02 0.00 -0.02 0.22 0.01 -0.04 0.19 4 6 0.14 0.03 -0.09 0.03 0.03 -0.19 0.08 0.00 -0.19 5 6 0.15 -0.04 0.05 -0.03 -0.01 0.08 0.02 -0.10 0.06 6 6 0.20 -0.12 -0.01 -0.02 0.01 -0.08 -0.02 0.00 -0.06 7 1 -0.13 0.07 -0.18 0.00 -0.32 -0.19 0.46 0.01 0.02 8 1 -0.30 0.09 0.10 0.02 -0.06 0.20 -0.04 -0.04 0.13 9 1 -0.07 -0.08 -0.04 0.10 0.07 -0.39 0.05 0.09 -0.32 10 6 -0.03 0.24 0.07 -0.07 -0.12 0.04 0.08 0.08 0.03 11 6 0.08 0.08 0.01 0.03 0.00 -0.10 0.01 0.03 -0.02 12 1 0.02 -0.05 0.24 -0.09 -0.04 0.36 -0.01 -0.12 0.34 13 1 0.28 0.02 0.01 0.00 0.01 -0.22 0.05 0.09 -0.12 14 1 0.12 0.12 0.07 0.05 0.15 0.23 0.17 0.11 0.20 15 8 0.21 -0.17 0.10 -0.07 -0.14 0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 0.05 0.10 -0.01 -0.09 -0.18 0.05 17 8 0.05 0.02 -0.02 -0.02 0.01 0.00 0.00 -0.01 0.05 18 1 0.05 0.06 0.02 -0.11 -0.34 0.00 -0.12 -0.21 0.04 19 1 -0.03 0.48 -0.05 -0.19 0.14 -0.10 0.03 0.23 -0.06 16 17 18 A A A Frequencies -- 746.9115 792.7498 828.0938 Red. masses -- 4.9317 1.2671 4.6040 Frc consts -- 1.6210 0.4692 1.8601 IR Inten -- 22.7604 47.8138 13.0519 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 2 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 3 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 4 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 5 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 6 6 0.00 0.06 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 7 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 8 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 9 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 10 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 11 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 12 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 13 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 14 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 20 21 A A A Frequencies -- 854.8574 873.4863 897.5085 Red. masses -- 1.9670 2.7189 1.4066 Frc consts -- 0.8469 1.2222 0.6676 IR Inten -- 41.3206 16.6128 10.1563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 -0.03 2 6 0.02 0.10 0.05 -0.06 -0.15 0.02 0.02 0.01 -0.09 3 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 4 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 0.01 0.01 -0.05 5 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 -0.02 0.01 0.09 6 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 -0.02 -0.01 0.06 7 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 0.11 -0.19 -0.12 8 1 0.03 -0.03 -0.32 0.03 0.08 -0.26 -0.03 -0.02 0.18 9 1 0.15 0.12 -0.26 -0.11 -0.10 -0.31 -0.09 -0.05 0.53 10 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 0.06 11 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 0.02 -0.02 0.05 12 1 0.00 -0.02 0.20 -0.19 0.07 0.25 0.06 0.06 -0.51 13 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 0.05 0.02 -0.43 14 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 0.12 -0.10 -0.11 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 -0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 0.01 0.00 -0.02 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 -0.12 0.18 0.02 19 1 -0.04 0.00 0.00 0.12 -0.08 0.01 -0.04 0.19 -0.05 22 23 24 A A A Frequencies -- 943.8614 971.1676 984.4280 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2913 8.7339 0.4719 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.15 2 6 -0.02 -0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 3 6 -0.02 -0.01 0.08 -0.02 -0.01 0.12 0.01 0.00 -0.06 4 6 0.01 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 5 6 -0.02 -0.01 0.10 0.01 0.01 -0.09 0.01 0.01 -0.07 6 6 0.00 0.01 -0.04 -0.02 0.00 0.10 -0.02 -0.01 0.13 7 1 -0.12 0.29 0.22 -0.10 0.33 0.25 0.03 -0.12 -0.09 8 1 -0.09 -0.03 0.50 -0.02 0.02 0.01 -0.09 -0.06 0.58 9 1 0.03 0.01 -0.29 -0.08 -0.05 0.43 0.08 0.05 -0.43 10 6 0.04 0.03 -0.11 0.05 0.04 -0.13 -0.02 -0.01 0.05 11 6 0.02 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.08 0.04 -0.47 -0.06 -0.04 0.42 -0.04 -0.02 0.25 13 1 -0.04 -0.01 0.19 0.08 0.05 -0.47 0.09 0.04 -0.52 14 1 0.15 -0.04 -0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 15 8 0.00 -0.01 0.03 -0.01 -0.02 0.03 0.00 0.01 -0.01 16 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.17 0.10 0.02 0.04 -0.01 0.00 0.06 -0.02 -0.01 19 1 0.05 -0.35 0.08 0.01 -0.38 0.08 0.01 0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0500 1070.2622 1092.9137 Red. masses -- 2.3438 5.3065 1.7047 Frc consts -- 1.5459 3.5813 1.1997 IR Inten -- 94.8086 124.7246 40.1563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 2 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 3 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 4 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 5 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 6 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 7 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 8 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 9 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 10 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 11 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 12 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 13 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 14 1 0.58 0.05 0.08 -0.16 0.09 0.13 -0.59 0.01 -0.02 15 8 0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 28 29 30 A A A Frequencies -- 1114.6063 1151.5049 1155.4149 Red. masses -- 5.7641 1.2213 1.3537 Frc consts -- 4.2192 0.9541 1.0648 IR Inten -- 37.1210 4.8724 4.0861 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 0.08 0.05 0.02 2 6 -0.01 0.00 0.01 0.01 -0.05 0.00 -0.04 0.05 0.00 3 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 0.03 0.01 -0.01 4 6 -0.05 -0.09 0.00 0.01 0.04 0.01 0.02 0.00 0.01 5 6 -0.02 0.11 0.01 0.00 -0.04 0.00 -0.05 -0.05 -0.01 6 6 -0.02 0.03 0.00 -0.01 0.03 0.00 0.07 -0.06 0.01 7 1 0.61 0.11 0.18 0.58 0.00 0.17 0.16 0.01 0.04 8 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 -0.16 0.53 0.02 9 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 -0.39 0.09 -0.06 10 6 0.33 0.26 0.15 0.00 -0.04 -0.03 0.02 0.02 0.00 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 -0.01 -0.01 12 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 -0.48 -0.02 -0.08 13 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 -0.17 -0.40 -0.06 14 1 0.03 0.10 0.12 0.01 -0.05 -0.07 -0.02 0.00 0.01 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 -0.01 -0.01 0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 -0.09 0.00 0.00 19 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 -0.19 -0.01 -0.04 31 32 33 A A A Frequencies -- 1162.5066 1204.4423 1235.0013 Red. masses -- 1.3678 1.1580 1.1516 Frc consts -- 1.0891 0.9898 1.0349 IR Inten -- 22.2321 39.3618 44.0872 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 2 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 3 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 7 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 8 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 9 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 10 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 11 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 12 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 13 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 14 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 19 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 34 35 36 A A A Frequencies -- 1242.7022 1245.3314 1275.8249 Red. masses -- 1.1655 1.2205 1.4371 Frc consts -- 1.0604 1.1152 1.3782 IR Inten -- 19.1661 4.0394 45.7623 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 2 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 3 6 0.06 -0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 4 6 -0.03 -0.04 -0.01 0.03 0.03 0.01 0.06 -0.01 0.01 5 6 -0.05 0.01 -0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 6 6 0.03 0.00 0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 7 1 -0.27 0.31 0.33 0.00 0.30 0.42 0.41 0.01 0.14 8 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 9 1 -0.27 0.02 -0.04 0.29 -0.03 0.05 0.20 0.01 0.04 10 6 0.01 -0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 11 6 -0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 12 1 -0.14 0.01 -0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 13 1 0.24 0.32 0.07 -0.22 -0.28 -0.06 -0.02 -0.06 -0.01 14 1 0.25 0.04 0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 15 8 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -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 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 37 38 39 A A A Frequencies -- 1282.1119 1304.2806 1347.7855 Red. masses -- 2.0762 1.3120 4.2189 Frc consts -- 2.0108 1.3150 4.5154 IR Inten -- 32.9121 16.4332 1.8288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 2 6 0.03 0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 3 6 0.05 -0.16 -0.01 0.04 0.01 0.01 0.21 -0.05 0.03 4 6 -0.06 -0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 0.05 5 6 -0.01 0.06 0.00 -0.05 0.00 -0.01 0.14 0.11 0.03 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 7 1 0.09 0.04 0.02 0.52 0.05 0.20 0.13 0.07 0.09 8 1 -0.08 0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 9 1 0.65 -0.02 0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 10 6 -0.14 0.07 -0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 11 6 0.09 0.07 0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 12 1 -0.60 0.10 -0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 13 1 0.06 0.10 0.02 0.17 0.21 0.05 -0.32 -0.17 -0.07 14 1 0.09 -0.01 -0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 15 8 0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.10 0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 1 0.06 -0.01 0.03 0.50 0.07 0.09 0.14 0.09 0.01 40 41 42 A A A Frequencies -- 1477.8319 1535.2896 1645.1730 Red. masses -- 4.6888 4.9083 10.4018 Frc consts -- 6.0334 6.8166 16.5875 IR Inten -- 18.5182 35.4650 0.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.17 0.01 0.04 0.22 0.03 -0.26 0.40 -0.01 2 6 0.06 0.17 0.03 -0.20 -0.04 -0.04 0.34 -0.19 0.04 3 6 -0.26 -0.05 -0.05 0.17 -0.19 0.01 -0.11 0.32 0.01 4 6 0.24 -0.11 0.03 0.23 0.16 0.05 0.17 -0.44 -0.01 5 6 -0.01 0.18 0.02 -0.20 0.08 -0.03 -0.26 0.13 -0.03 6 6 -0.20 -0.12 -0.04 0.00 -0.23 -0.02 0.08 -0.19 0.00 7 1 -0.07 -0.02 -0.05 -0.11 0.05 0.02 0.12 -0.04 -0.03 8 1 -0.17 0.52 0.02 0.18 -0.15 0.02 0.02 -0.14 -0.01 9 1 -0.09 0.15 0.00 0.48 -0.09 0.07 -0.18 -0.07 -0.03 10 6 0.07 -0.01 0.01 -0.04 0.05 0.00 0.02 -0.04 0.00 11 6 -0.08 0.00 -0.01 -0.07 -0.05 -0.02 0.00 0.03 0.00 12 1 0.05 0.14 0.02 0.49 0.01 0.08 0.02 0.04 0.01 13 1 0.22 0.47 0.08 0.21 0.14 0.05 0.07 -0.06 0.01 14 1 0.12 0.00 0.00 -0.09 -0.02 -0.03 0.20 0.00 0.04 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 0.03 -0.04 0.00 -0.07 -0.03 0.01 0.07 -0.01 0.00 19 1 -0.06 -0.04 0.01 -0.08 0.06 -0.04 0.08 -0.05 0.06 43 44 45 A A A Frequencies -- 1647.7188 2648.0183 2663.6547 Red. masses -- 10.6660 1.0840 1.0861 Frc consts -- 17.0615 4.4784 4.5402 IR Inten -- 16.7855 51.2238 102.3148 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.26 0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.41 0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.34 -0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.15 -0.03 0.01 0.09 0.45 -0.33 0.00 0.00 0.00 8 1 0.07 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 11 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 0.08 12 1 -0.16 0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 13 1 0.04 0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 -0.27 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 0.06 0.02 -0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 19 1 0.10 -0.01 0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.6567 2732.1098 2747.7600 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6094 4.7578 IR Inten -- 65.6057 102.7795 26.2983 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 0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 7 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 8 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 9 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 13 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 14 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 15 8 -0.01 -0.01 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 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 49 50 51 A A A Frequencies -- 2752.4896 2757.7641 2767.2991 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.0991 205.9111 130.6698 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 2 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 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 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 7 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 8 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 9 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 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 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 13 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 14 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 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 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 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 -- 839.827552449.163722931.92591 X 0.99998 -0.00115 0.00653 Y 0.00098 0.99966 0.02608 Z -0.00656 -0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03536 0.02954 Rotational constants (GHZ): 2.14894 0.73688 0.61555 Zero-point vibrational energy 355783.0 (Joules/Mol) 85.03418 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.99 139.92 203.33 324.35 366.66 (Kelvin) 423.55 487.67 565.44 590.05 628.80 654.34 818.25 883.21 919.62 954.00 1074.64 1140.59 1191.44 1229.95 1256.75 1291.31 1358.00 1397.29 1416.37 1522.30 1539.87 1572.46 1603.67 1656.76 1662.38 1672.59 1732.92 1776.89 1787.97 1791.75 1835.63 1844.67 1876.57 1939.16 2126.27 2208.94 2367.03 2370.70 3809.90 3832.40 3901.46 3930.89 3953.41 3960.21 3967.80 3981.52 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145956 Thermal correction to Gibbs Free Energy= 0.099703 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.348 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.219 30.631 25.904 Vibration 1 0.593 1.984 5.981 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138046D-45 -45.859976 -105.596497 Total V=0 0.295418D+17 16.470436 37.924581 Vib (Bot) 0.183435D-59 -59.736517 -137.548413 Vib (Bot) 1 0.744970D+01 0.872139 2.008174 Vib (Bot) 2 0.211147D+01 0.324586 0.747386 Vib (Bot) 3 0.143832D+01 0.157856 0.363477 Vib (Bot) 4 0.875399D+00 -0.057794 -0.133076 Vib (Bot) 5 0.764087D+00 -0.116857 -0.269073 Vib (Bot) 6 0.648045D+00 -0.188395 -0.433796 Vib (Bot) 7 0.548198D+00 -0.261062 -0.601119 Vib (Bot) 8 0.455835D+00 -0.341192 -0.785623 Vib (Bot) 9 0.431376D+00 -0.365144 -0.840775 Vib (Bot) 10 0.396481D+00 -0.401778 -0.925128 Vib (Bot) 11 0.375603D+00 -0.425271 -0.979222 Vib (Bot) 12 0.270965D+00 -0.567086 -1.305764 Vib (Bot) 13 0.239772D+00 -0.620202 -1.428067 Vib (V=0) 0.392550D+03 2.593895 5.972665 Vib (V=0) 1 0.796646D+01 0.901266 2.075241 Vib (V=0) 2 0.266987D+01 0.426490 0.982028 Vib (V=0) 3 0.202275D+01 0.305942 0.704458 Vib (V=0) 4 0.150813D+01 0.178438 0.410870 Vib (V=0) 5 0.141314D+01 0.150186 0.345816 Vib (V=0) 6 0.131851D+01 0.120084 0.276504 Vib (V=0) 7 0.124197D+01 0.094111 0.216700 Vib (V=0) 8 0.117660D+01 0.070628 0.162628 Vib (V=0) 9 0.116037D+01 0.064596 0.148737 Vib (V=0) 10 0.113812D+01 0.056188 0.129378 Vib (V=0) 11 0.112536D+01 0.051292 0.118105 Vib (V=0) 12 0.106870D+01 0.028857 0.066445 Vib (V=0) 13 0.105452D+01 0.023054 0.053084 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879077D+06 5.944027 13.686628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022676 0.000007064 -0.000002467 2 6 0.000022743 0.000009180 0.000000910 3 6 0.000014075 -0.000024511 0.000010634 4 6 -0.000016185 0.000018444 -0.000004358 5 6 0.000007241 0.000018224 -0.000000602 6 6 -0.000004340 -0.000026447 0.000004426 7 1 0.000007308 -0.000003931 0.000000419 8 1 0.000001039 -0.000002159 -0.000001163 9 1 -0.000002575 0.000000538 -0.000000111 10 6 -0.000021424 0.000000792 -0.000005875 11 6 0.000025323 -0.000046077 0.000015409 12 1 -0.000003078 -0.000001396 -0.000001414 13 1 -0.000002632 0.000001664 -0.000000767 14 1 -0.000004134 0.000020508 -0.000015133 15 8 -0.000010774 0.000062308 0.000027305 16 16 0.000009077 -0.000041950 -0.000045186 17 8 0.000006699 -0.000009934 0.000015646 18 1 -0.000009042 0.000020928 -0.000000396 19 1 0.000003357 -0.000003245 0.000002724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062308 RMS 0.000017603 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060750 RMS 0.000008597 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 --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02664 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04578 Eigenvalues --- 0.05349 0.07472 0.08149 0.08911 0.09104 Eigenvalues --- 0.09383 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15869 0.16007 Eigenvalues --- 0.16696 0.19254 0.20702 0.24244 0.24998 Eigenvalues --- 0.25243 0.25460 0.26354 0.26496 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37865 0.40885 Eigenvalues --- 0.48207 0.49714 0.52464 0.53119 0.54005 Eigenvalues --- 0.68858 Angle between quadratic step and forces= 72.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030183 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00002 0.00000 0.00008 0.00008 2.63332 R2 2.64572 -0.00001 0.00000 -0.00007 -0.00007 2.64565 R3 2.05651 0.00000 0.00000 0.00000 0.00000 2.05652 R4 2.65776 -0.00001 0.00000 -0.00007 -0.00007 2.65769 R5 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R6 2.65448 0.00002 0.00000 0.00010 0.00010 2.65458 R7 2.84454 0.00000 0.00000 -0.00003 -0.00003 2.84451 R8 2.66254 0.00001 0.00000 -0.00006 -0.00006 2.66248 R9 2.81657 0.00000 0.00000 -0.00005 -0.00005 2.81652 R10 2.63281 0.00002 0.00000 0.00009 0.00009 2.63290 R11 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R13 2.09961 0.00001 0.00000 0.00002 0.00002 2.09963 R14 2.69684 0.00001 0.00000 0.00007 0.00007 2.69690 R15 2.10121 0.00000 0.00000 0.00002 0.00002 2.10124 R16 2.09404 0.00001 0.00000 0.00005 0.00005 2.09409 R17 3.44496 0.00000 0.00000 -0.00006 -0.00006 3.44490 R18 2.09677 0.00000 0.00000 0.00003 0.00003 2.09679 R19 3.18881 -0.00006 0.00000 -0.00033 -0.00033 3.18848 R20 2.76649 0.00002 0.00000 0.00004 0.00004 2.76654 A1 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A2 2.09736 0.00000 0.00000 -0.00005 -0.00005 2.09731 A3 2.09637 0.00000 0.00000 0.00004 0.00004 2.09642 A4 2.10882 0.00000 0.00000 0.00001 0.00001 2.10883 A5 2.08589 0.00000 0.00000 -0.00005 -0.00005 2.08584 A6 2.08848 0.00000 0.00000 0.00004 0.00004 2.08852 A7 2.08628 0.00000 0.00000 -0.00002 -0.00002 2.08626 A8 2.03649 0.00001 0.00000 0.00001 0.00001 2.03651 A9 2.16005 0.00000 0.00000 0.00001 0.00001 2.16006 A10 2.08043 0.00000 0.00000 0.00001 0.00001 2.08045 A11 2.14561 -0.00001 0.00000 -0.00013 -0.00013 2.14548 A12 2.05696 0.00001 0.00000 0.00011 0.00011 2.05707 A13 2.10868 0.00000 0.00000 -0.00001 -0.00001 2.10868 A14 2.08769 0.00000 0.00000 0.00005 0.00005 2.08774 A15 2.08681 0.00000 0.00000 -0.00005 -0.00005 2.08676 A16 2.09271 0.00000 0.00000 0.00000 0.00000 2.09271 A17 2.09474 0.00000 0.00000 0.00005 0.00005 2.09479 A18 2.09574 0.00000 0.00000 -0.00005 -0.00005 2.09569 A19 1.95178 0.00000 0.00000 0.00005 0.00005 1.95183 A20 2.00146 0.00000 0.00000 0.00011 0.00011 2.00157 A21 1.92874 0.00000 0.00000 0.00001 0.00001 1.92875 A22 1.78359 0.00000 0.00000 -0.00003 -0.00003 1.78357 A23 1.90903 0.00000 0.00000 -0.00006 -0.00006 1.90897 A24 1.88243 0.00000 0.00000 -0.00009 -0.00009 1.88234 A25 1.93630 0.00000 0.00000 0.00015 0.00015 1.93645 A26 1.98427 0.00000 0.00000 -0.00002 -0.00002 1.98425 A27 1.91334 0.00001 0.00000 0.00014 0.00014 1.91348 A28 1.89552 0.00000 0.00000 0.00007 0.00007 1.89559 A29 1.85394 -0.00002 0.00000 -0.00043 -0.00043 1.85352 A30 1.87498 0.00000 0.00000 0.00005 0.00005 1.87503 A31 2.05590 0.00000 0.00000 0.00013 0.00013 2.05603 A32 1.69657 0.00001 0.00000 0.00002 0.00002 1.69659 A33 1.87759 0.00001 0.00000 0.00008 0.00008 1.87767 A34 1.91649 -0.00001 0.00000 -0.00010 -0.00010 1.91639 D1 -0.00337 0.00000 0.00000 -0.00004 -0.00004 -0.00340 D2 3.13599 0.00000 0.00000 -0.00003 -0.00003 3.13596 D3 3.14091 0.00000 0.00000 -0.00006 -0.00006 3.14086 D4 -0.00292 0.00000 0.00000 -0.00005 -0.00005 -0.00297 D5 0.00183 0.00000 0.00000 0.00003 0.00003 0.00185 D6 -3.13763 0.00000 0.00000 0.00001 0.00001 -3.13762 D7 3.14073 0.00000 0.00000 0.00005 0.00005 3.14078 D8 0.00128 0.00000 0.00000 0.00003 0.00003 0.00131 D9 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D10 3.11708 0.00000 0.00000 0.00006 0.00006 3.11714 D11 -3.13606 0.00000 0.00000 0.00000 0.00000 -3.13606 D12 -0.02227 0.00000 0.00000 0.00005 0.00005 -0.02222 D13 -0.00166 0.00000 0.00000 0.00002 0.00002 -0.00164 D14 -3.12242 0.00000 0.00000 0.00002 0.00002 -3.12240 D15 -3.11337 0.00000 0.00000 -0.00003 -0.00003 -3.11340 D16 0.04906 0.00000 0.00000 -0.00004 -0.00004 0.04902 D17 0.91508 0.00000 0.00000 0.00049 0.00049 0.91557 D18 2.93525 0.00000 0.00000 0.00056 0.00056 2.93580 D19 -1.21606 0.00000 0.00000 0.00053 0.00053 -1.21553 D20 -2.25561 0.00000 0.00000 0.00054 0.00054 -2.25507 D21 -0.23544 0.00000 0.00000 0.00061 0.00061 -0.23484 D22 1.89644 0.00000 0.00000 0.00058 0.00058 1.89702 D23 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D24 3.13867 0.00000 0.00000 0.00001 0.00001 3.13867 D25 3.12198 0.00000 0.00000 -0.00003 -0.00003 3.12195 D26 -0.02271 0.00000 0.00000 0.00001 0.00001 -0.02270 D27 -2.54659 0.00000 0.00000 -0.00060 -0.00060 -2.54719 D28 -0.40421 0.00000 0.00000 -0.00041 -0.00041 -0.40462 D29 1.69448 0.00001 0.00000 -0.00026 -0.00026 1.69423 D30 0.61558 0.00000 0.00000 -0.00060 -0.00060 0.61497 D31 2.75795 0.00000 0.00000 -0.00041 -0.00041 2.75754 D32 -1.42654 0.00001 0.00000 -0.00026 -0.00026 -1.42680 D33 -0.00024 0.00000 0.00000 0.00001 0.00001 -0.00024 D34 3.13921 0.00000 0.00000 0.00002 0.00002 3.13924 D35 -3.13874 0.00000 0.00000 -0.00003 -0.00003 -3.13877 D36 0.00071 0.00000 0.00000 -0.00001 -0.00001 0.00070 D37 0.84819 0.00000 0.00000 -0.00062 -0.00062 0.84757 D38 2.96339 0.00001 0.00000 -0.00052 -0.00052 2.96287 D39 -1.30864 0.00000 0.00000 -0.00064 -0.00064 -1.30928 D40 0.79610 0.00000 0.00000 0.00037 0.00037 0.79646 D41 -1.18440 0.00001 0.00000 0.00045 0.00045 -1.18395 D42 2.96072 0.00001 0.00000 0.00060 0.00060 2.96132 D43 0.98022 0.00002 0.00000 0.00069 0.00069 0.98091 D44 -1.32411 -0.00001 0.00000 0.00017 0.00017 -1.32395 D45 2.97858 0.00000 0.00000 0.00025 0.00025 2.97882 D46 -1.06472 0.00000 0.00000 0.00018 0.00018 -1.06454 D47 0.88410 0.00001 0.00000 0.00025 0.00025 0.88435 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-3.132715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4064 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.5053 -DE/DX = 0.0 ! ! R8 R(4,5) 1.409 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4905 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0888 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1111 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4271 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1119 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1081 -DE/DX = 0.0 ! ! R17 R(11,16) 1.823 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1096 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = -0.0001 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.7164 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1701 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8262 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5127 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6609 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.5351 -DE/DX = 0.0 ! ! A8 A(2,3,10) 116.6825 -DE/DX = 0.0 ! ! A9 A(4,3,10) 123.7617 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.9344 -DE/DX = 0.0 ! ! A12 A(5,4,11) 117.8553 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8187 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6157 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5654 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9034 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0197 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0768 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.829 -DE/DX = 0.0 ! ! A20 A(3,10,15) 114.6753 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.5086 -DE/DX = 0.0 ! ! A22 A(7,10,15) 102.1924 -DE/DX = 0.0 ! ! A23 A(7,10,19) 109.3795 -DE/DX = 0.0 ! ! A24 A(15,10,19) 107.8552 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.9415 -DE/DX = 0.0 ! ! A26 A(4,11,16) 113.6901 -DE/DX = 0.0 ! ! A27 A(4,11,18) 109.6265 -DE/DX = 0.0 ! ! A28 A(14,11,16) 108.6055 -DE/DX = 0.0 ! ! A29 A(14,11,18) 106.2231 -DE/DX = 0.0 ! ! A30 A(16,11,18) 107.4286 -DE/DX = 0.0 ! ! A31 A(10,15,16) 117.7945 -DE/DX = 0.0 ! ! A32 A(11,16,15) 97.2064 -DE/DX = 0.0 ! ! A33 A(11,16,17) 107.5781 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8068 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.193 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.6788 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.9611 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1672 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1048 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7729 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.9508 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0731 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.1884 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.5953 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.6832 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2762 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0951 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.9013 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.383 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8108 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 52.4302 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 168.1772 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -69.6748 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -129.237 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -13.49 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 108.658 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0096 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8323 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.8763 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.3009 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -145.9088 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -23.1595 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 97.0868 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 35.2699 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) 158.0192 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -81.7345 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.0139 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.8637 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.8368 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0409 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) 48.5975 -DE/DX = 0.0 ! ! D38 D(7,10,15,16) 169.7899 -DE/DX = 0.0 ! ! D39 D(19,10,15,16) -74.9795 -DE/DX = 0.0 ! ! D40 D(4,11,16,15) 45.6129 -DE/DX = 0.0 ! ! D41 D(4,11,16,17) -67.8612 -DE/DX = 0.0 ! ! D42 D(14,11,16,15) 169.6366 -DE/DX = 0.0 ! ! D43 D(14,11,16,17) 56.1626 -DE/DX = 0.0 ! ! D44 D(18,11,16,15) -75.8661 -DE/DX = 0.0 ! ! D45 D(18,11,16,17) 170.6599 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) -61.0041 -DE/DX = 0.0 ! ! D47 D(10,15,16,17) 50.6554 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C8H8O2S1|NW1315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-4.7363465623,-1.8477941984,0.2234458782|C,- 3.3490026771,-1.7690400064,0.3272498274|C,-2.6848911767,-0.5367885284, 0.1910832354|C,-3.4308490281,0.6290746529,-0.0486324227|C,-4.833268606 ,0.5390975434,-0.1500049742|C,-5.4814554599,-0.6867873389,-0.015364521 7|H,-0.7108952851,-1.3133837155,-0.3031619078|H,-5.2391981521,-2.80701 37804,0.3299731883|H,-2.7726960146,-2.6740660458,0.518426758|C,-1.1883 98052,-0.5540079584,0.3524303918|C,-2.8041647696,1.9693350061,-0.22879 62898|H,-5.4183645605,1.4389567888,-0.3329820611|H,-6.5660228521,-0.74 20697682,-0.0936781551|H,-3.4500899512,2.7677546325,0.1874184818|O,-0. 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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 Mar 21 10:19:58 2018.