Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6128. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptpr oduct.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 -5.40453 0.72816 0. C -4.00937 0.72816 0. C -3.31183 1.93591 0. C -4.00949 3.14442 -0.0012 C -5.40431 3.14434 -0.00168 C -6.10191 1.93613 -0.00068 H -2.21215 1.93599 0.00063 H -3.45929 4.09656 -0.00126 H -5.95443 4.09662 -0.00263 H -7.20152 1.93631 -0.00086 C -3.23982 -0.60578 0.00184 H -3.07644 -0.9219 1.01094 H -2.29752 -0.47461 -0.48782 C -6.17447 -0.60556 0.00063 H -5.88082 -1.18651 0.84985 H -7.22549 -0.41063 0.04802 O -5.87721 -1.32812 -1.19705 S -4.18968 -1.83994 -0.86014 O -3.5626 -3.10503 -1.2676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,14) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,11) 1.54 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,7) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0997 estimate D2E/DX2 ! ! R10 R(5,6) 1.3951 estimate D2E/DX2 ! ! R11 R(5,9) 1.0998 estimate D2E/DX2 ! ! R12 R(6,10) 1.0996 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(11,18) 1.78 estimate D2E/DX2 ! ! R16 R(14,15) 1.07 estimate D2E/DX2 ! ! R17 R(14,16) 1.07 estimate D2E/DX2 ! ! R18 R(14,17) 1.43 estimate D2E/DX2 ! ! R19 R(17,18) 1.7953 estimate D2E/DX2 ! ! R20 R(18,19) 1.4696 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,11) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,7) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.9811 estimate D2E/DX2 ! ! A12 A(5,4,8) 120.0249 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A14 A(4,5,9) 120.0113 estimate D2E/DX2 ! ! A15 A(6,5,9) 119.984 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A18 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A19 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(2,11,18) 109.4712 estimate D2E/DX2 ! ! A22 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A23 A(12,11,18) 109.4713 estimate D2E/DX2 ! ! A24 A(13,11,18) 109.4712 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.4712 estimate D2E/DX2 ! ! A26 A(1,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(1,14,17) 109.4712 estimate D2E/DX2 ! ! A28 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.4713 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.4712 estimate D2E/DX2 ! ! A31 A(14,17,18) 100.5018 estimate D2E/DX2 ! ! A32 A(11,18,17) 113.2537 estimate D2E/DX2 ! ! A33 A(11,18,19) 120.2269 estimate D2E/DX2 ! ! A34 A(17,18,19) 126.4743 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 179.9532 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(14,1,2,11) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D7 D(14,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(14,1,6,10) -0.0056 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 57.3024 estimate D2E/DX2 ! ! D10 D(2,1,14,16) 177.3024 estimate D2E/DX2 ! ! D11 D(2,1,14,17) -62.6976 estimate D2E/DX2 ! ! D12 D(6,1,14,15) -122.7029 estimate D2E/DX2 ! ! D13 D(6,1,14,16) -2.7029 estimate D2E/DX2 ! ! D14 D(6,1,14,17) 117.2971 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D16 D(1,2,3,7) 179.9619 estimate D2E/DX2 ! ! D17 D(11,2,3,4) -179.9777 estimate D2E/DX2 ! ! D18 D(11,2,3,7) 0.041 estimate D2E/DX2 ! ! D19 D(1,2,11,12) -89.0261 estimate D2E/DX2 ! ! D20 D(1,2,11,13) 150.9739 estimate D2E/DX2 ! ! D21 D(1,2,11,18) 30.9739 estimate D2E/DX2 ! ! D22 D(3,2,11,12) 90.8948 estimate D2E/DX2 ! ! D23 D(3,2,11,13) -29.1052 estimate D2E/DX2 ! ! D24 D(3,2,11,18) -149.1052 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D26 D(2,3,4,8) -179.9964 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -179.9846 estimate D2E/DX2 ! ! D28 D(7,3,4,8) -0.0151 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D30 D(3,4,5,9) -179.9995 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9563 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0311 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9881 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D36 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D37 D(2,11,18,17) -11.6208 estimate D2E/DX2 ! ! D38 D(2,11,18,19) 166.0926 estimate D2E/DX2 ! ! D39 D(12,11,18,17) 108.3792 estimate D2E/DX2 ! ! D40 D(12,11,18,19) -73.9074 estimate D2E/DX2 ! ! D41 D(13,11,18,17) -131.6208 estimate D2E/DX2 ! ! D42 D(13,11,18,19) 46.0926 estimate D2E/DX2 ! ! D43 D(1,14,17,18) 72.1783 estimate D2E/DX2 ! ! D44 D(15,14,17,18) -47.8217 estimate D2E/DX2 ! ! D45 D(16,14,17,18) -167.8217 estimate D2E/DX2 ! ! D46 D(14,17,18,11) -37.4728 estimate D2E/DX2 ! ! D47 D(14,17,18,19) 144.9843 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 -5.404531 0.728155 0.000000 2 6 0 -4.009371 0.728155 0.000000 3 6 0 -3.311833 1.935906 0.000000 4 6 0 -4.009487 3.144415 -0.001199 5 6 0 -5.404312 3.144337 -0.001678 6 6 0 -6.101913 1.936131 -0.000682 7 1 0 -2.212153 1.935986 0.000634 8 1 0 -3.459287 4.096558 -0.001258 9 1 0 -5.954434 4.096618 -0.002631 10 1 0 -7.201517 1.936314 -0.000862 11 6 0 -3.239818 -0.605781 0.001842 12 1 0 -3.076441 -0.921899 1.010939 13 1 0 -2.297521 -0.474606 -0.487820 14 6 0 -6.174466 -0.605561 0.000630 15 1 0 -5.880820 -1.186509 0.849848 16 1 0 -7.225492 -0.410628 0.048018 17 8 0 -5.877207 -1.328122 -1.197052 18 16 0 -4.189682 -1.839940 -0.860138 19 8 0 -3.562596 -3.105033 -1.267604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 3.413229 2.165375 1.099680 2.165806 3.413209 8 H 3.889745 3.413024 2.165678 1.099680 2.165606 9 H 3.413055 3.889707 3.413506 2.165528 1.099761 10 H 2.165365 3.413128 3.889684 3.412999 2.165471 11 C 2.542709 1.540000 2.542708 3.828364 4.329946 12 H 3.027321 2.148263 3.040470 4.293007 4.793605 13 H 3.367212 2.148263 2.660332 4.032982 4.794292 14 C 1.540000 2.542919 3.828019 4.330065 3.828169 15 H 2.148263 2.809004 4.131757 4.794066 4.439413 16 H 2.148263 3.412121 4.563470 4.794105 3.994615 17 O 2.425826 3.024900 4.320643 4.992197 4.653541 18 S 2.968301 2.714307 3.970828 5.061032 5.201471 19 O 4.437665 4.061990 5.203919 6.392112 6.636951 6 7 8 9 10 6 C 0.000000 7 H 3.889760 0.000000 8 H 3.413344 2.494678 0.000000 9 H 2.165516 4.321228 2.495147 0.000000 10 H 1.099604 4.989364 4.320988 2.494420 0.000000 11 C 3.827912 2.741656 4.707459 5.429707 4.707155 12 H 4.283128 3.152018 5.133812 5.873302 5.119508 13 H 4.530161 2.461063 4.741517 5.874054 5.486241 14 C 2.542728 4.707376 5.429745 4.707326 2.741526 15 H 3.243943 4.891856 5.873585 5.351969 3.495708 16 H 2.602323 5.535559 5.873794 4.683314 2.347574 17 O 3.483840 5.051878 6.058334 5.555215 3.720378 18 S 4.319028 4.348468 6.042613 6.252391 4.906078 19 O 5.785029 5.370661 7.312812 7.693167 6.345200 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.934648 3.273920 3.909787 0.000000 15 H 2.833946 2.821437 3.890526 1.070000 0.000000 16 H 3.990716 4.289899 4.957430 1.070000 1.747303 17 O 2.985790 3.589502 3.747753 1.430000 2.051796 18 S 1.780000 2.362845 2.362844 2.490779 2.492182 19 O 2.821691 3.192832 3.021196 3.831141 3.679470 16 17 18 19 16 H 0.000000 17 O 2.051796 0.000000 18 S 3.476179 1.795329 0.000000 19 O 4.733654 2.918872 1.469600 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803407 0.697261 0.238634 2 6 0 0.632932 -0.687328 0.220666 3 6 0 1.723225 -1.521224 -0.026518 4 6 0 2.984502 -0.970544 -0.257058 5 6 0 3.154767 0.413739 -0.239549 6 6 0 2.064232 1.247714 0.008702 7 1 0 1.589056 -2.612605 -0.040075 8 1 0 3.843999 -1.628239 -0.451990 9 1 0 4.148673 0.848046 -0.421213 10 1 0 2.198736 2.338972 0.022651 11 6 0 -0.759086 -1.294675 0.475648 12 1 0 -0.890744 -1.456708 1.525082 13 1 0 -0.841654 -2.227279 -0.042361 14 6 0 -0.400522 1.617756 0.512212 15 1 0 -0.836913 1.363356 1.455474 16 1 0 -0.073162 2.636221 0.533755 17 8 0 -1.372742 1.451366 -0.523165 18 16 0 -2.011667 -0.175690 -0.113686 19 8 0 -3.398766 -0.634729 -0.271680 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3460502 0.6830732 0.5517279 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.518218449472 1.317632054727 0.450952741854 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 1.196067711246 -1.298862104303 0.416998046405 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 3.256423371809 -2.874697124663 -0.050111720140 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 5.639891288309 -1.834062958594 -0.485769607360 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 5.961645402035 0.781853386074 -0.452681316766 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 3.900832962751 2.357838444150 0.016444601712 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 3.002880560805 -4.937107362906 -0.075730537568 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 7.264105679381 -3.076926148913 -0.854136746636 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 7.839856387345 1.602574131356 -0.795976899918 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 H10 Shell 10 S 6 bf 28 - 28 4.155008591523 4.420016434354 0.042804559869 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 C11 Shell 11 SP 6 bf 29 - 32 -1.434464877991 -2.446581804619 0.898843653930 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 33 - 33 -1.683261541282 -2.752779218329 2.881986484714 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 34 - 34 -1.590495234311 -4.208947013727 -0.080051400744 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 C14 Shell 14 SP 6 bf 35 - 38 -0.756877394115 3.057114972260 0.967939676354 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 H15 Shell 15 S 6 bf 39 - 39 -1.581537027515 2.576370006092 2.750447179013 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 H16 Shell 16 S 6 bf 40 - 40 -0.138256193487 4.981735093569 1.008649828620 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 O17 Shell 17 SP 6 bf 41 - 44 -2.594105669710 2.742683569012 -0.988637853001 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 S18 Shell 18 SPD 6 bf 45 - 53 -3.801498778435 -0.332006207165 -0.214836048324 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 O19 Shell 19 SP 6 bf 54 - 57 -6.422737111365 -1.199464293644 -0.513401165762 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 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 338.5701929155 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) = 0.705855383046E-03 A.U. after 23 cycles NFock= 22 Conv=0.77D-08 -V/T= 1.0000 ********************************************************************** 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 -- -1.11867 -1.11116 -1.06827 -1.00299 -0.96478 Alpha occ. eigenvalues -- -0.91154 -0.86445 -0.79230 -0.77738 -0.72299 Alpha occ. eigenvalues -- -0.64027 -0.61456 -0.59626 -0.57470 -0.56802 Alpha occ. eigenvalues -- -0.53788 -0.53554 -0.52196 -0.51970 -0.49312 Alpha occ. eigenvalues -- -0.48334 -0.46942 -0.45909 -0.44388 -0.41130 Alpha occ. eigenvalues -- -0.37470 -0.36203 -0.35533 -0.28190 Alpha virt. eigenvalues -- -0.06044 0.00291 0.00599 0.03709 0.05598 Alpha virt. eigenvalues -- 0.08904 0.11605 0.13043 0.13454 0.16098 Alpha virt. eigenvalues -- 0.16845 0.17489 0.18124 0.18358 0.19302 Alpha virt. eigenvalues -- 0.19713 0.20084 0.20647 0.21184 0.21634 Alpha virt. eigenvalues -- 0.21886 0.21987 0.22252 0.22864 0.25230 Alpha virt. eigenvalues -- 0.25495 0.26505 0.28118 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11867 -1.11116 -1.06827 -1.00299 -0.96478 1 1 C 1S 0.33893 -0.23724 0.05348 -0.07071 -0.37869 2 1PX 0.01244 -0.03884 -0.18100 -0.08632 -0.04634 3 1PY -0.06373 0.02897 0.06769 -0.17617 -0.07179 4 1PZ -0.00762 0.00971 0.02450 0.01629 -0.01648 5 2 C 1S 0.35063 -0.19839 -0.04048 0.35764 -0.06038 6 1PX 0.02592 -0.07243 -0.14223 -0.09081 0.07766 7 1PY 0.05154 -0.04704 0.04350 -0.12216 -0.16590 8 1PZ -0.00741 0.01011 0.02379 0.01400 -0.02974 9 3 C 1S 0.24696 -0.18221 -0.22577 0.19714 0.30623 10 1PX -0.02257 -0.00603 -0.06325 -0.14100 0.12006 11 1PY 0.09789 -0.07603 -0.06842 -0.00113 -0.00151 12 1PZ 0.00737 -0.00210 0.00883 0.02781 -0.02562 13 4 C 1S 0.20723 -0.17895 -0.29127 -0.09571 0.37942 14 1PX -0.07504 0.05712 0.05938 -0.05589 -0.04520 15 1PY 0.04862 -0.04318 -0.05793 -0.09979 -0.04121 16 1PZ 0.01677 -0.01320 -0.01437 0.00727 0.00722 17 5 C 1S 0.20464 -0.18123 -0.27579 -0.27148 0.08587 18 1PX -0.08376 0.06888 0.06315 0.04964 0.06734 19 1PY -0.03110 0.02557 0.05495 -0.03067 -0.17467 20 1PZ 0.01569 -0.01296 -0.01143 -0.01119 -0.02111 21 6 C 1S 0.23882 -0.20305 -0.16375 -0.29372 -0.30182 22 1PX -0.04098 0.02487 -0.07322 -0.03141 0.13220 23 1PY -0.08880 0.07106 0.08624 0.02296 -0.01911 24 1PZ 0.00481 -0.00248 0.01457 0.00765 -0.03311 25 7 H 1S 0.07284 -0.04867 -0.06633 0.10107 0.13153 26 8 H 1S 0.05476 -0.04904 -0.09326 -0.03547 0.16522 27 9 H 1S 0.05365 -0.04954 -0.08729 -0.10612 0.03628 28 10 H 1S 0.06950 -0.06061 -0.03532 -0.12481 -0.13865 29 11 C 1S 0.24971 0.03028 0.11303 0.45569 -0.05277 30 1PX 0.01114 -0.08981 -0.01719 0.07080 -0.00378 31 1PY 0.06271 -0.00202 0.05076 0.01287 -0.02336 32 1PZ -0.02616 -0.01146 -0.00336 -0.01550 -0.01004 33 12 H 1S 0.10337 0.01340 0.04840 0.20014 -0.02791 34 13 H 1S 0.10114 0.02037 0.03033 0.21050 -0.00965 35 14 C 1S 0.22011 -0.13638 0.39378 -0.18952 -0.11785 36 1PX 0.00528 -0.02128 -0.11000 0.02370 -0.21406 37 1PY -0.06737 0.02298 -0.05379 -0.03471 0.01750 38 1PZ -0.03138 0.02433 -0.09081 0.05527 -0.09956 39 15 H 1S 0.10505 -0.05044 0.17664 -0.05932 -0.05599 40 16 H 1S 0.07717 -0.05671 0.13946 -0.10330 -0.08246 41 17 O 1S 0.17371 -0.08564 0.51010 -0.25687 0.47929 42 1PX 0.04508 -0.05990 0.12367 -0.05328 -0.00886 43 1PY -0.05490 -0.02010 -0.05213 -0.02384 -0.03968 44 1PZ 0.07611 -0.03399 0.17344 -0.06829 0.05266 45 18 S 1S 0.39363 0.38303 0.13988 0.07049 0.06668 46 1PX -0.04771 -0.26563 0.15861 0.16362 0.01354 47 1PY -0.05843 -0.12905 0.10644 -0.11173 0.10557 48 1PZ 0.01051 -0.02744 0.02503 0.05361 -0.03305 49 1D 0 -0.03691 -0.04374 -0.00615 0.00413 -0.00649 50 1D+1 0.01528 0.01608 0.00174 0.00576 -0.00362 51 1D-1 -0.00512 -0.00223 -0.00417 -0.00932 -0.00350 52 1D+2 0.03180 0.05119 -0.01412 -0.00788 -0.01062 53 1D-2 0.02128 0.03598 0.00106 -0.03183 0.01105 54 19 O 1S 0.32934 0.60880 -0.15683 -0.20816 -0.02052 55 1PX 0.15797 0.23887 -0.02281 -0.02116 0.00325 56 1PY 0.04179 0.06686 0.00062 -0.03549 0.01847 57 1PZ 0.02049 0.02710 -0.00035 0.00356 -0.00577 6 7 8 9 10 O O O O O Eigenvalues -- -0.91154 -0.86445 -0.79230 -0.77738 -0.72299 1 1 C 1S -0.17938 0.07549 0.25439 0.02514 -0.21154 2 1PX 0.07117 0.19002 -0.08922 0.16322 -0.09732 3 1PY 0.03551 -0.16196 -0.19717 0.23105 -0.09727 4 1PZ -0.02264 -0.07226 0.01081 -0.02677 0.04271 5 2 C 1S -0.17844 0.21599 0.06300 -0.27461 0.12824 6 1PX -0.18951 0.09741 -0.01510 0.09532 0.12722 7 1PY -0.02633 0.02458 0.34154 -0.05304 -0.12713 8 1PZ 0.02793 -0.02850 0.00167 -0.04122 -0.03923 9 3 C 1S -0.31981 0.01183 -0.22646 0.22728 0.16035 10 1PX 0.02390 -0.19535 0.12119 0.17814 -0.21800 11 1PY -0.02399 0.05625 0.13553 -0.12081 0.01116 12 1PZ -0.00781 0.03822 -0.02247 -0.04551 0.04135 13 4 C 1S 0.00505 -0.33359 0.16770 0.05388 -0.23625 14 1PX 0.14310 -0.08656 0.09276 -0.15329 -0.09634 15 1PY 0.18351 0.01613 0.06193 -0.24743 0.10942 16 1PZ -0.02211 0.01673 -0.01709 0.01971 0.02283 17 5 C 1S 0.39447 -0.08880 -0.03098 -0.27435 0.19235 18 1PX 0.00637 -0.11168 0.05263 -0.13931 0.03845 19 1PY 0.07549 0.17876 -0.21573 0.05878 0.18507 20 1PZ 0.00154 0.02691 -0.01887 0.02927 0.00225 21 6 C 1S 0.20927 0.20147 -0.23678 0.23987 -0.04980 22 1PX 0.19965 -0.01595 -0.12968 -0.15505 0.27241 23 1PY -0.02118 -0.03843 -0.13403 0.11626 -0.01123 24 1PZ -0.04228 -0.00526 0.02002 0.03550 -0.04565 25 7 H 1S -0.12990 -0.01488 -0.19056 0.15914 0.07924 26 8 H 1S 0.00630 -0.19421 0.09632 0.03878 -0.19593 27 9 H 1S 0.19571 -0.06001 -0.03456 -0.18538 0.15272 28 10 H 1S 0.09460 0.06354 -0.19529 0.16351 -0.00942 29 11 C 1S 0.34148 -0.11599 -0.19399 -0.04546 -0.24360 30 1PX -0.11781 0.09077 -0.06638 -0.21228 0.04064 31 1PY 0.00595 0.01152 0.19795 0.01400 0.14006 32 1PZ -0.00199 -0.02531 -0.04191 -0.04390 -0.08559 33 12 H 1S 0.16448 -0.07593 -0.12922 -0.03276 -0.18255 34 13 H 1S 0.15790 -0.05628 -0.18076 -0.00476 -0.16592 35 14 C 1S -0.19415 -0.40964 -0.13578 -0.05631 0.15551 36 1PX -0.06072 -0.07218 0.06562 0.06922 -0.10574 37 1PY -0.01392 -0.05978 -0.19015 0.00335 0.01439 38 1PZ -0.01919 -0.15186 0.02683 0.02225 0.19697 39 15 H 1S -0.07771 -0.24209 -0.03741 -0.02907 0.20920 40 16 H 1S -0.10271 -0.22803 -0.15914 -0.00316 0.06519 41 17 O 1S 0.07400 0.41692 -0.07942 -0.04758 -0.21902 42 1PX -0.05877 -0.10061 -0.10096 -0.08996 -0.07384 43 1PY -0.07645 -0.07128 -0.19627 -0.12986 -0.11983 44 1PZ -0.02602 -0.09317 -0.04938 -0.03324 0.11782 45 18 S 1S 0.24844 -0.01305 0.28503 0.37635 0.27984 46 1PX 0.17589 -0.03291 0.06515 0.06958 -0.01316 47 1PY -0.05484 0.11934 0.08395 0.00171 0.10893 48 1PZ 0.04233 -0.08715 -0.02790 -0.00380 -0.00778 49 1D 0 -0.00435 -0.00536 -0.00704 -0.00513 -0.00592 50 1D+1 0.00610 -0.00723 -0.00020 0.00033 -0.00208 51 1D-1 -0.01664 -0.00541 -0.00809 -0.01175 0.00756 52 1D+2 -0.01694 -0.00560 -0.00276 -0.01508 0.00226 53 1D-2 -0.02417 0.01438 0.00802 -0.00440 0.01546 54 19 O 1S -0.25629 0.04391 -0.18801 -0.31522 -0.20688 55 1PX 0.03257 -0.00955 0.08767 0.14923 0.13386 56 1PY -0.01481 0.02632 0.04798 0.03930 0.08568 57 1PZ 0.00894 -0.02149 -0.00084 0.01341 0.01230 11 12 13 14 15 O O O O O Eigenvalues -- -0.64027 -0.61456 -0.59626 -0.57470 -0.56802 1 1 C 1S -0.08997 -0.07550 0.00215 -0.16385 0.14457 2 1PX 0.19550 0.04731 -0.18191 0.09288 0.01861 3 1PY -0.08021 -0.10967 -0.17081 -0.18288 -0.01233 4 1PZ -0.05589 0.12610 -0.09283 -0.00775 0.09063 5 2 C 1S -0.07474 -0.06498 -0.03616 0.23953 -0.04930 6 1PX 0.21473 -0.03653 -0.07452 -0.05961 0.14170 7 1PY 0.02698 0.08474 0.22500 -0.00402 0.09304 8 1PZ -0.04429 0.15562 -0.05937 0.05814 0.17429 9 3 C 1S -0.04637 -0.01743 0.07448 -0.12989 0.09399 10 1PX 0.02724 0.20021 0.20466 -0.01361 -0.03281 11 1PY 0.29220 0.03065 -0.09937 0.20751 -0.18323 12 1PZ 0.00422 0.02852 -0.08472 0.03577 0.10858 13 4 C 1S -0.04039 0.03251 -0.03834 0.14624 -0.10372 14 1PX -0.24320 -0.14121 -0.15963 0.18676 0.05740 15 1PY 0.21630 -0.08730 -0.19054 -0.18156 -0.02808 16 1PZ 0.05538 0.05940 -0.00017 -0.03027 0.04796 17 5 C 1S -0.03128 -0.06487 0.01740 -0.16477 0.08432 18 1PX -0.27538 -0.21126 -0.06130 -0.00145 0.23114 19 1PY -0.14790 0.06898 0.24962 0.01251 0.08334 20 1PZ 0.04688 0.07819 -0.00898 0.00950 0.00042 21 6 C 1S -0.06162 0.08999 0.02001 0.13521 -0.08889 22 1PX -0.03456 0.12931 0.22349 0.05837 -0.06906 23 1PY -0.28012 -0.05167 0.00131 0.30016 -0.07639 24 1PZ -0.00974 0.03559 -0.10331 0.01110 0.06469 25 7 H 1S -0.21068 -0.04719 0.08373 -0.21335 0.17501 26 8 H 1S -0.23495 -0.02983 -0.02627 0.25715 -0.01661 27 9 H 1S -0.21974 -0.14890 0.03928 -0.08371 0.21227 28 10 H 1S -0.21010 0.01556 0.02356 0.28636 -0.10412 29 11 C 1S 0.03237 0.07000 -0.02979 -0.02497 -0.03446 30 1PX -0.22342 0.01261 -0.15803 0.15302 -0.10848 31 1PY -0.09439 0.04956 0.22430 0.22299 0.00518 32 1PZ 0.03646 0.32393 -0.05369 0.08362 0.49232 33 12 H 1S 0.06560 0.23795 -0.06157 0.00577 0.31499 34 13 H 1S 0.06220 -0.09504 -0.11776 -0.18438 -0.16866 35 14 C 1S 0.05114 -0.01758 -0.02454 -0.03511 -0.03622 36 1PX -0.16278 -0.19622 -0.13260 -0.17447 0.07233 37 1PY 0.21116 -0.17527 -0.16485 0.25052 0.00950 38 1PZ -0.03334 0.31592 -0.27519 -0.00362 -0.08949 39 15 H 1S 0.01931 0.27379 -0.11663 -0.00599 -0.08753 40 16 H 1S 0.11322 -0.15485 -0.15279 0.12085 -0.00472 41 17 O 1S -0.00472 -0.02676 -0.12272 -0.00241 0.07484 42 1PX 0.10252 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37 38 39 40 36 1PX 0.90821 37 1PY 0.00000 1.07257 38 1PZ 0.00000 0.00000 0.94986 39 15 H 1S 0.00000 0.00000 0.00000 0.89790 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86152 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.90769 42 1PX 0.00000 1.55510 43 1PY 0.00000 0.00000 1.60303 44 1PZ 0.00000 0.00000 0.00000 1.54446 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.94793 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 0.79599 47 1PY 0.00000 0.83855 48 1PZ 0.00000 0.00000 0.71497 49 1D 0 0.00000 0.00000 0.00000 0.13988 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.05704 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.02762 52 1D+2 0.00000 0.09374 53 1D-2 0.00000 0.00000 0.11275 54 19 O 1S 0.00000 0.00000 0.00000 1.90032 55 1PX 0.00000 0.00000 0.00000 0.00000 1.45844 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.73078 57 1PZ 0.00000 1.44995 Gross orbital populations: 1 1 1 C 1S 1.10987 2 1PX 0.98709 3 1PY 0.98268 4 1PZ 1.03546 5 2 C 1S 1.08520 6 1PX 0.90800 7 1PY 0.94557 8 1PZ 0.96024 9 3 C 1S 1.10859 10 1PX 0.98715 11 1PY 1.07502 12 1PZ 1.04441 13 4 C 1S 1.10558 14 1PX 1.02240 15 1PY 1.00375 16 1PZ 0.97990 17 5 C 1S 1.10600 18 1PX 1.05301 19 1PY 0.99249 20 1PZ 1.02229 21 6 C 1S 1.10709 22 1PX 0.96956 23 1PY 1.06361 24 1PZ 0.97930 25 7 H 1S 0.84374 26 8 H 1S 0.85364 27 9 H 1S 0.84826 28 10 H 1S 0.84902 29 11 C 1S 1.13904 30 1PX 1.15183 31 1PY 1.22282 32 1PZ 1.19707 33 12 H 1S 0.80441 34 13 H 1S 0.80847 35 14 C 1S 1.07917 36 1PX 0.90821 37 1PY 1.07257 38 1PZ 0.94986 39 15 H 1S 0.89790 40 16 H 1S 0.86152 41 17 O 1S 1.90769 42 1PX 1.55510 43 1PY 1.60303 44 1PZ 1.54446 45 18 S 1S 1.94793 46 1PX 0.79599 47 1PY 0.83855 48 1PZ 0.71497 49 1D 0 0.13988 50 1D+1 0.05704 51 1D-1 0.02762 52 1D+2 0.09374 53 1D-2 0.11275 54 19 O 1S 1.90032 55 1PX 1.45844 56 1PY 1.73078 57 1PZ 1.44995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115093 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.899008 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.215166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111625 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173779 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.119569 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.843737 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853638 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848259 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849019 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.710756 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.804408 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.808471 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.009817 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.897899 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861518 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.610277 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.728465 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.539497 Mulliken charges: 1 1 C -0.115093 2 C 0.100992 3 C -0.215166 4 C -0.111625 5 C -0.173779 6 C -0.119569 7 H 0.156263 8 H 0.146362 9 H 0.151741 10 H 0.150981 11 C -0.710756 12 H 0.195592 13 H 0.191529 14 C -0.009817 15 H 0.102101 16 H 0.138482 17 O -0.610277 18 S 1.271535 19 O -0.539497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.115093 2 C 0.100992 3 C -0.058903 4 C 0.034736 5 C -0.022038 6 C 0.031413 11 C -0.323635 14 C 0.230767 17 O -0.610277 18 S 1.271535 19 O -0.539497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9050 Y= -1.3129 Z= 1.9927 Tot= 3.7595 N-N= 3.385701929155D+02 E-N=-6.056913507040D+02 KE=-3.429255204413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.118672 -1.047129 2 O -1.111161 -0.941072 3 O -1.068272 -0.991281 4 O -1.002985 -0.988229 5 O -0.964778 -0.923634 6 O -0.911543 -0.889985 7 O -0.864448 -0.834746 8 O -0.792300 -0.759609 9 O -0.777381 -0.722251 10 O -0.722989 -0.695114 11 O -0.640269 -0.602821 12 O -0.614563 -0.561235 13 O -0.596257 -0.508028 14 O -0.574695 -0.566369 15 O -0.568018 -0.532518 16 O -0.537876 -0.455148 17 O -0.535540 -0.514398 18 O -0.521962 -0.437702 19 O -0.519704 -0.495432 20 O -0.493119 -0.438649 21 O -0.483343 -0.379703 22 O -0.469425 -0.429913 23 O -0.459093 -0.420299 24 O -0.443881 -0.430306 25 O -0.411302 -0.298580 26 O -0.374702 -0.276413 27 O -0.362026 -0.391047 28 O -0.355332 -0.388821 29 O -0.281900 -0.225843 30 V -0.060442 -0.165164 31 V 0.002915 -0.281075 32 V 0.005992 -0.282413 33 V 0.037090 -0.105559 34 V 0.055985 -0.114367 35 V 0.089044 -0.237095 36 V 0.116051 -0.208700 37 V 0.130427 -0.215030 38 V 0.134537 -0.126041 39 V 0.160984 -0.219659 40 V 0.168445 -0.209342 41 V 0.174889 -0.160335 42 V 0.181242 -0.206187 43 V 0.183578 -0.213083 44 V 0.193025 -0.247389 45 V 0.197133 -0.247937 46 V 0.200840 -0.247219 47 V 0.206475 -0.251038 48 V 0.211835 -0.195852 49 V 0.216340 -0.182892 50 V 0.218861 -0.217650 51 V 0.219872 -0.224423 52 V 0.222522 -0.205918 53 V 0.228644 -0.218864 54 V 0.252296 -0.109672 55 V 0.254954 -0.119034 56 V 0.265048 -0.115792 57 V 0.281176 -0.068021 Total kinetic energy from orbitals=-3.429255204413D+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 -0.013597313 -0.014551458 0.000925660 2 6 0.018724122 -0.029267447 0.000216921 3 6 0.010866447 0.003791458 -0.000689041 4 6 0.005152250 0.005852228 0.000036219 5 6 -0.005435233 0.007560253 0.000224973 6 6 -0.007752600 0.002415962 0.000009894 7 1 -0.005520726 0.000415607 0.000107971 8 1 -0.002500768 -0.004672972 0.000011642 9 1 0.002658112 -0.004813146 -0.000077745 10 1 0.004867607 0.000284243 -0.000393347 11 6 -0.024377373 0.049338686 -0.002046428 12 1 0.005955491 -0.004431488 0.016004368 13 1 0.018213343 0.000955472 -0.003892802 14 6 0.010641713 0.028522028 -0.015167551 15 1 -0.001152067 -0.010121825 0.019114506 16 1 -0.018631323 -0.002013943 -0.003892489 17 8 0.021854483 0.008287977 0.020547488 18 16 -0.009942626 -0.081322111 -0.042714852 19 8 -0.010023537 0.043770477 0.011674615 ------------------------------------------------------------------- Cartesian Forces: Max 0.081322111 RMS 0.018451430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045193476 RMS 0.008739854 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 --- 0.00518 0.00562 0.01045 0.01246 0.01523 Eigenvalues --- 0.02152 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02386 0.04475 0.06684 0.06996 Eigenvalues --- 0.07967 0.09334 0.10314 0.11302 0.11379 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18039 Eigenvalues --- 0.20806 0.22000 0.22619 0.23854 0.24631 Eigenvalues --- 0.24982 0.26180 0.27284 0.27885 0.28264 Eigenvalues --- 0.33709 0.33718 0.33718 0.33726 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.38810 0.41044 Eigenvalues --- 0.42184 0.45583 0.46424 0.46463 0.46496 Eigenvalues --- 0.87694 RFO step: Lambda=-2.57564420D-02 EMin= 5.18156981D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06340891 RMS(Int)= 0.00309180 Iteration 2 RMS(Cart)= 0.00353565 RMS(Int)= 0.00067006 Iteration 3 RMS(Cart)= 0.00001304 RMS(Int)= 0.00066999 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00066999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.01156 0.00000 0.02922 0.02880 2.66527 R2 2.63584 0.00524 0.00000 0.01143 0.01139 2.64723 R3 2.91018 -0.01321 0.00000 -0.03840 -0.03837 2.87181 R4 2.63562 0.00713 0.00000 0.01527 0.01523 2.65086 R5 2.91018 -0.02295 0.00000 -0.07137 -0.07174 2.83844 R6 2.63697 0.00200 0.00000 0.00334 0.00339 2.64037 R7 2.07809 -0.00552 0.00000 -0.01521 -0.01521 2.06288 R8 2.63584 0.00384 0.00000 0.00633 0.00642 2.64226 R9 2.07809 -0.00530 0.00000 -0.01460 -0.01460 2.06350 R10 2.63643 0.00253 0.00000 0.00440 0.00444 2.64087 R11 2.07825 -0.00550 0.00000 -0.01515 -0.01515 2.06310 R12 2.07795 -0.00487 0.00000 -0.01341 -0.01341 2.06454 R13 2.02201 0.01731 0.00000 0.04349 0.04349 2.06550 R14 2.02201 0.01794 0.00000 0.04506 0.04506 2.06707 R15 3.36371 0.03201 0.00000 0.09498 0.09497 3.45869 R16 2.02201 0.02035 0.00000 0.05112 0.05112 2.07313 R17 2.02201 0.01776 0.00000 0.04462 0.04462 2.06663 R18 2.70231 -0.00086 0.00000 0.00502 0.00522 2.70753 R19 3.39268 -0.00768 0.00000 -0.03524 -0.03486 3.35782 R20 2.77714 -0.04519 0.00000 -0.05006 -0.05006 2.72708 A1 2.09437 -0.00080 0.00000 -0.00347 -0.00343 2.09094 A2 2.09435 0.00002 0.00000 0.00984 0.00906 2.10341 A3 2.09447 0.00079 0.00000 -0.00637 -0.00589 2.08858 A4 2.09455 -0.00250 0.00000 -0.00865 -0.00850 2.08605 A5 2.09406 0.00749 0.00000 0.03507 0.03376 2.12782 A6 2.09458 -0.00499 0.00000 -0.02638 -0.02571 2.06887 A7 2.09429 0.00075 0.00000 0.00502 0.00486 2.09915 A8 2.09462 0.00006 0.00000 -0.00018 -0.00011 2.09451 A9 2.09427 -0.00081 0.00000 -0.00484 -0.00476 2.08951 A10 2.09429 0.00131 0.00000 0.00272 0.00268 2.09697 A11 2.09407 -0.00083 0.00000 -0.00232 -0.00233 2.09174 A12 2.09483 -0.00047 0.00000 -0.00039 -0.00040 2.09443 A13 2.09448 0.00048 0.00000 -0.00065 -0.00070 2.09378 A14 2.09459 -0.00013 0.00000 0.00092 0.00094 2.09553 A15 2.09411 -0.00035 0.00000 -0.00027 -0.00025 2.09387 A16 2.09440 0.00076 0.00000 0.00503 0.00485 2.09925 A17 2.09453 -0.00009 0.00000 -0.00092 -0.00084 2.09370 A18 2.09426 -0.00068 0.00000 -0.00411 -0.00403 2.09023 A19 1.91063 0.00153 0.00000 0.00847 0.00778 1.91841 A20 1.91063 -0.00230 0.00000 -0.01020 -0.00991 1.90073 A21 1.91063 0.00311 0.00000 0.02699 0.02668 1.93731 A22 1.91063 -0.00257 0.00000 -0.03299 -0.03301 1.87762 A23 1.91063 0.00071 0.00000 0.00500 0.00440 1.91503 A24 1.91063 -0.00047 0.00000 0.00274 0.00307 1.91370 A25 1.91063 0.00360 0.00000 0.01615 0.01660 1.92723 A26 1.91063 0.00665 0.00000 0.03830 0.03815 1.94879 A27 1.91063 -0.00783 0.00000 -0.01939 -0.02084 1.88980 A28 1.91063 -0.00349 0.00000 -0.02083 -0.02125 1.88939 A29 1.91063 0.00048 0.00000 0.02270 0.02351 1.93414 A30 1.91063 0.00059 0.00000 -0.03693 -0.03645 1.87419 A31 1.75409 0.02312 0.00000 0.12956 0.13118 1.88527 A32 1.97665 -0.01988 0.00000 -0.08150 -0.08227 1.89438 A33 2.09836 -0.00270 0.00000 -0.00667 -0.00791 2.09045 A34 2.20739 0.02251 0.00000 0.08474 0.08273 2.29012 D1 0.00056 0.00288 0.00000 0.02011 0.01985 0.02041 D2 3.14078 0.00633 0.00000 0.05396 0.05397 -3.08844 D3 -3.14112 0.00167 0.00000 -0.00355 -0.00419 3.13787 D4 -0.00091 0.00512 0.00000 0.03030 0.02993 0.02902 D5 0.00026 -0.00266 0.00000 -0.02317 -0.02295 -0.02269 D6 3.14140 -0.00142 0.00000 -0.01729 -0.01724 3.12416 D7 -3.14124 -0.00145 0.00000 0.00050 0.00088 -3.14036 D8 -0.00010 -0.00021 0.00000 0.00638 0.00659 0.00649 D9 1.00012 0.00545 0.00000 0.10240 0.10215 1.10227 D10 3.09451 0.00745 0.00000 0.11023 0.11080 -3.07787 D11 -1.09428 0.00745 0.00000 0.07658 0.07613 -1.01815 D12 -2.14157 0.00424 0.00000 0.07874 0.07814 -2.06342 D13 -0.04717 0.00624 0.00000 0.08657 0.08679 0.03962 D14 2.04722 0.00624 0.00000 0.05292 0.05212 2.09934 D15 -0.00099 -0.00115 0.00000 -0.00346 -0.00348 -0.00447 D16 3.14093 0.00014 0.00000 0.00340 0.00321 -3.13905 D17 -3.14120 -0.00461 0.00000 -0.03737 -0.03649 3.10549 D18 0.00072 -0.00332 0.00000 -0.03051 -0.02980 -0.02909 D19 -1.55380 -0.00349 0.00000 -0.04143 -0.04152 -1.59532 D20 2.63499 0.00014 0.00000 0.00004 -0.00003 2.63496 D21 0.54060 0.00022 0.00000 -0.01360 -0.01409 0.52650 D22 1.58641 -0.00004 0.00000 -0.00756 -0.00772 1.57870 D23 -0.50798 0.00359 0.00000 0.03391 0.03378 -0.47420 D24 -2.60238 0.00367 0.00000 0.02027 0.01971 -2.58266 D25 0.00060 -0.00080 0.00000 -0.01012 -0.00997 -0.00937 D26 -3.14153 0.00039 0.00000 0.00091 0.00090 -3.14063 D27 -3.14132 -0.00209 0.00000 -0.01698 -0.01664 3.12523 D28 -0.00026 -0.00089 0.00000 -0.00595 -0.00577 -0.00603 D29 0.00023 0.00102 0.00000 0.00707 0.00699 0.00722 D30 -3.14158 0.00089 0.00000 0.01039 0.01034 -3.13124 D31 -3.14083 -0.00017 0.00000 -0.00397 -0.00389 3.13846 D32 0.00054 -0.00030 0.00000 -0.00064 -0.00054 0.00000 D33 -0.00066 0.00071 0.00000 0.00958 0.00953 0.00887 D34 3.14138 -0.00053 0.00000 0.00370 0.00384 -3.13796 D35 3.14116 0.00084 0.00000 0.00625 0.00618 -3.13585 D36 0.00001 -0.00040 0.00000 0.00037 0.00049 0.00050 D37 -0.20282 -0.00373 0.00000 -0.01959 -0.01999 -0.22281 D38 2.89886 -0.00489 0.00000 -0.10452 -0.10261 2.79625 D39 1.89157 0.00048 0.00000 0.01037 0.00942 1.90099 D40 -1.28993 -0.00068 0.00000 -0.07456 -0.07320 -1.36313 D41 -2.29722 -0.00252 0.00000 -0.02530 -0.02638 -2.32359 D42 0.80447 -0.00368 0.00000 -0.11023 -0.10900 0.69547 D43 1.25975 -0.00054 0.00000 -0.05353 -0.05329 1.20645 D44 -0.83465 -0.00044 0.00000 -0.07534 -0.07505 -0.90970 D45 -2.92904 0.00317 0.00000 -0.04111 -0.04094 -2.96998 D46 -0.65402 0.00170 0.00000 0.03857 0.03778 -0.61624 D47 2.53045 0.00373 0.00000 0.13269 0.13640 2.66685 Item Value Threshold Converged? Maximum Force 0.045193 0.000450 NO RMS Force 0.008740 0.000300 NO Maximum Displacement 0.259249 0.001800 NO RMS Displacement 0.062247 0.001200 NO Predicted change in Energy=-1.524229D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.427498 0.714795 0.033091 2 6 0 -4.017220 0.697044 0.028019 3 6 0 -3.310747 1.908826 0.012089 4 6 0 -3.998505 3.124949 -0.004074 5 6 0 -5.396587 3.140931 -0.015795 6 6 0 -6.108516 1.938451 -0.002601 7 1 0 -2.219145 1.904297 0.005655 8 1 0 -3.441589 4.064117 -0.017331 9 1 0 -5.932530 4.091808 -0.038199 10 1 0 -7.200829 1.954763 -0.015260 11 6 0 -3.239358 -0.587522 -0.002533 12 1 0 -3.021562 -0.915265 1.017188 13 1 0 -2.283440 -0.411117 -0.504134 14 6 0 -6.215557 -0.584545 0.045417 15 1 0 -6.013719 -1.145944 0.966079 16 1 0 -7.292389 -0.404076 -0.016642 17 8 0 -5.842200 -1.347475 -1.108426 18 16 0 -4.166285 -1.894729 -0.886763 19 8 0 -3.465200 -3.044808 -1.404792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410399 0.000000 3 C 2.430388 1.402773 0.000000 4 C 2.802186 2.428189 1.397221 0.000000 5 C 2.426825 2.806627 2.422723 1.398223 0.000000 6 C 1.400855 2.432190 2.797964 2.420728 1.397488 7 H 3.421871 2.165879 1.091631 2.157825 3.409672 8 H 3.894142 3.416224 2.159460 1.091956 2.162012 9 H 3.415312 3.898361 3.411991 2.162507 1.091744 10 H 2.164385 3.423317 3.890449 3.409448 2.159232 11 C 2.546616 1.502036 2.497411 3.789293 4.307571 12 H 3.068236 2.137600 3.011535 4.280271 4.812538 13 H 3.382512 2.125370 2.589204 3.961725 4.748389 14 C 1.519695 2.544693 3.828306 4.321818 3.814922 15 H 2.162515 2.874469 4.189006 4.821080 4.440971 16 H 2.175354 3.455603 4.604760 4.827406 4.020092 17 O 2.393324 2.966837 4.274027 4.961994 4.640927 18 S 3.040790 2.752514 4.000863 5.099456 5.256433 19 O 4.478028 4.044642 5.154599 6.349199 6.627438 6 7 8 9 10 6 C 0.000000 7 H 3.889530 0.000000 8 H 3.410451 2.481879 0.000000 9 H 2.160829 4.310030 2.491183 0.000000 10 H 1.092509 4.981984 4.310599 2.485169 0.000000 11 C 3.822644 2.692594 4.656056 5.399127 4.707083 12 H 4.325847 3.101129 5.103028 5.887135 5.173905 13 H 4.516991 2.371741 4.648226 5.814575 5.478787 14 C 2.525722 4.708208 5.413769 4.685656 2.724432 15 H 3.234319 4.962376 5.893021 5.333780 3.462173 16 H 2.624726 5.573768 5.898595 4.697089 2.360616 17 O 3.477224 4.994169 6.019864 5.544307 3.734390 18 S 4.387171 4.361233 6.065388 6.299071 4.978611 19 O 5.812584 5.294870 7.243095 7.673759 6.393860 11 12 13 14 15 11 C 0.000000 12 H 1.093015 0.000000 13 H 1.093847 1.764485 0.000000 14 C 2.976587 3.354895 3.974120 0.000000 15 H 2.991174 3.001472 4.076332 1.097053 0.000000 16 H 4.057205 4.423809 5.032621 1.093612 1.775135 17 O 2.928364 3.558236 3.729170 1.432764 2.091316 18 S 1.830258 2.427914 2.427470 2.604815 2.721528 19 O 2.838237 3.255419 3.023916 3.964905 3.965056 16 17 18 19 16 H 0.000000 17 O 2.045738 0.000000 18 S 3.570950 1.776883 0.000000 19 O 4.852608 2.935797 1.443107 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824498 0.724759 0.246903 2 6 0 0.612071 -0.669394 0.267806 3 6 0 1.686090 -1.536082 0.016600 4 6 0 2.956249 -1.022592 -0.257720 5 6 0 3.161859 0.359941 -0.294510 6 6 0 2.097049 1.230784 -0.047962 7 1 0 1.530081 -2.616443 0.028449 8 1 0 3.787171 -1.703578 -0.453157 9 1 0 4.152746 0.759768 -0.518531 10 1 0 2.260685 2.310465 -0.080912 11 6 0 -0.746358 -1.262078 0.511756 12 1 0 -0.886152 -1.445537 1.580157 13 1 0 -0.809248 -2.226723 -0.000109 14 6 0 -0.323891 1.684376 0.511125 15 1 0 -0.708156 1.550231 1.529884 16 1 0 -0.013344 2.726700 0.396631 17 8 0 -1.349994 1.434618 -0.457145 18 16 0 -2.066010 -0.152423 -0.102268 19 8 0 -3.382884 -0.681418 -0.364118 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2941585 0.6803685 0.5486194 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.9527686374 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.008603 -0.001310 0.005230 Ang= 1.16 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) = -0.187460117170E-01 A.U. after 19 cycles NFock= 18 Conv=0.93D-08 -V/T= 0.9995 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 -0.001575114 -0.002909123 0.001672231 2 6 0.001085111 -0.009401734 -0.002229646 3 6 0.000583992 0.003443635 -0.000629798 4 6 0.001196688 0.000536962 -0.000322929 5 6 -0.001247090 0.001287435 0.000074932 6 6 0.000337241 0.000389108 0.001484418 7 1 -0.001814056 0.000208047 0.000342628 8 1 -0.000846897 -0.001355087 0.000270608 9 1 0.000908409 -0.001609373 -0.000020214 10 1 0.001655335 -0.000030264 -0.000278311 11 6 -0.011571116 0.021936209 -0.002384291 12 1 0.001687044 -0.003793345 0.003343842 13 1 0.006959318 -0.003138839 -0.000304777 14 6 0.008442145 0.013469499 -0.008973532 15 1 -0.000869567 -0.003908528 0.003207352 16 1 -0.005799918 -0.001706032 -0.003758090 17 8 0.021964704 0.003314503 0.019058099 18 16 -0.018385816 -0.046357421 -0.017022141 19 8 -0.002710414 0.029624348 0.006469618 ------------------------------------------------------------------- Cartesian Forces: Max 0.046357421 RMS 0.010103617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027248182 RMS 0.004952264 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= -1.95D-02 DEPred=-1.52D-02 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-01 DXNew= 5.0454D-01 1.2906D+00 Trust test= 1.28D+00 RLast= 4.30D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00451 0.00556 0.01061 0.01247 0.01536 Eigenvalues --- 0.02152 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02156 0.02441 0.04272 0.06443 0.06705 Eigenvalues --- 0.07627 0.09160 0.10490 0.10612 0.11481 Eigenvalues --- 0.14509 0.15999 0.16000 0.16000 0.16001 Eigenvalues --- 0.19804 0.22000 0.22439 0.23095 0.23906 Eigenvalues --- 0.24663 0.25817 0.27632 0.28053 0.30131 Eigenvalues --- 0.33710 0.33717 0.33724 0.33770 0.37085 Eigenvalues --- 0.37230 0.37230 0.37540 0.39247 0.42137 Eigenvalues --- 0.42444 0.46202 0.46428 0.46458 0.49027 Eigenvalues --- 0.82226 RFO step: Lambda=-2.00701244D-02 EMin= 4.51069779D-03 Quartic linear search produced a step of 1.11313. Iteration 1 RMS(Cart)= 0.07807890 RMS(Int)= 0.04424055 Iteration 2 RMS(Cart)= 0.03758467 RMS(Int)= 0.01246473 Iteration 3 RMS(Cart)= 0.00491209 RMS(Int)= 0.01148129 Iteration 4 RMS(Cart)= 0.00012462 RMS(Int)= 0.01148096 Iteration 5 RMS(Cart)= 0.00000610 RMS(Int)= 0.01148096 Iteration 6 RMS(Cart)= 0.00000043 RMS(Int)= 0.01148096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66527 -0.00440 0.03206 -0.02727 0.00008 2.66535 R2 2.64723 -0.00051 0.01267 -0.00771 0.00476 2.65199 R3 2.87181 -0.00724 -0.04271 -0.02537 -0.06839 2.80342 R4 2.65086 0.00265 0.01696 0.00310 0.01963 2.67049 R5 2.83844 -0.00644 -0.07986 0.00321 -0.08031 2.75812 R6 2.64037 -0.00118 0.00377 -0.00597 -0.00197 2.63840 R7 2.06288 -0.00182 -0.01693 -0.00180 -0.01873 2.04415 R8 2.64226 -0.00094 0.00715 -0.00705 0.00075 2.64301 R9 2.06350 -0.00160 -0.01625 -0.00099 -0.01724 2.04626 R10 2.64087 -0.00110 0.00494 -0.00685 -0.00148 2.63939 R11 2.06310 -0.00185 -0.01686 -0.00199 -0.01885 2.04425 R12 2.06454 -0.00165 -0.01493 -0.00184 -0.01677 2.04777 R13 2.06550 0.00459 0.04841 0.00003 0.04844 2.11394 R14 2.06707 0.00572 0.05016 0.00450 0.05466 2.12173 R15 3.45869 0.01027 0.10572 0.00981 0.11894 3.57763 R16 2.07313 0.00453 0.05691 -0.00403 0.05288 2.12601 R17 2.06663 0.00564 0.04967 0.00438 0.05405 2.12068 R18 2.70753 -0.00652 0.00581 -0.02527 -0.02199 2.68554 R19 3.35782 -0.01656 -0.03880 -0.09826 -0.13199 3.22583 R20 2.72708 -0.02725 -0.05573 -0.03168 -0.08741 2.63967 A1 2.09094 0.00103 -0.00382 0.00811 0.00461 2.09555 A2 2.10341 -0.00253 0.01009 -0.01843 -0.01325 2.09016 A3 2.08858 0.00148 -0.00655 0.00999 0.00696 2.09554 A4 2.08605 -0.00159 -0.00946 -0.00987 -0.01738 2.06867 A5 2.12782 0.00053 0.03758 -0.00205 0.02757 2.15539 A6 2.06887 0.00103 -0.02862 0.01216 -0.01126 2.05761 A7 2.09915 0.00090 0.00541 0.00737 0.01136 2.11051 A8 2.09451 -0.00024 -0.00013 -0.00275 -0.00218 2.09232 A9 2.08951 -0.00066 -0.00530 -0.00455 -0.00916 2.08035 A10 2.09697 -0.00039 0.00298 -0.00331 -0.00064 2.09633 A11 2.09174 0.00023 -0.00259 0.00256 0.00009 2.09182 A12 2.09443 0.00016 -0.00044 0.00082 0.00051 2.09494 A13 2.09378 -0.00072 -0.00077 -0.00555 -0.00641 2.08737 A14 2.09553 0.00036 0.00104 0.00245 0.00353 2.09906 A15 2.09387 0.00036 -0.00028 0.00310 0.00286 2.09673 A16 2.09925 0.00075 0.00540 0.00330 0.00772 2.10696 A17 2.09370 -0.00038 -0.00093 -0.00244 -0.00289 2.09081 A18 2.09023 -0.00038 -0.00448 -0.00082 -0.00482 2.08541 A19 1.91841 0.00204 0.00866 0.03145 0.03337 1.95178 A20 1.90073 0.00009 -0.01103 0.02058 0.01306 1.91379 A21 1.93731 0.00472 0.02970 0.04564 0.07991 2.01722 A22 1.87762 -0.00114 -0.03674 -0.02091 -0.05873 1.81889 A23 1.91503 -0.00365 0.00489 -0.05168 -0.04939 1.86564 A24 1.91370 -0.00223 0.00342 -0.02679 -0.02884 1.88487 A25 1.92723 0.00308 0.01847 0.01821 0.04160 1.96882 A26 1.94879 0.00116 0.04247 0.01105 0.05069 1.99948 A27 1.88980 0.00089 -0.02320 0.02476 -0.00708 1.88272 A28 1.88939 -0.00047 -0.02365 0.00943 -0.01749 1.87189 A29 1.93414 -0.00406 0.02617 -0.04571 -0.01688 1.91727 A30 1.87419 -0.00079 -0.04057 -0.01988 -0.05711 1.81708 A31 1.88527 0.01179 0.14602 0.04919 0.21303 2.09829 A32 1.89438 -0.01126 -0.09158 -0.05681 -0.16383 1.73055 A33 2.09045 -0.00872 -0.00880 -0.06903 -0.10240 1.98805 A34 2.29012 0.01925 0.09209 0.07847 0.08762 2.37774 D1 0.02041 0.00103 0.02209 -0.00434 0.01871 0.03912 D2 -3.08844 0.00228 0.06007 -0.01330 0.04637 -3.04207 D3 3.13787 0.00014 -0.00467 -0.02001 -0.02397 3.11390 D4 0.02902 0.00139 0.03331 -0.02897 0.00369 0.03271 D5 -0.02269 -0.00106 -0.02554 0.00134 -0.02472 -0.04741 D6 3.12416 -0.00074 -0.01919 -0.00652 -0.02618 3.09798 D7 -3.14036 -0.00012 0.00098 0.01727 0.01838 -3.12198 D8 0.00649 0.00020 0.00734 0.00941 0.01692 0.02341 D9 1.10227 0.00230 0.11371 0.04639 0.15948 1.26175 D10 -3.07787 0.00457 0.12334 0.07807 0.20469 -2.87318 D11 -1.01815 0.00483 0.08474 0.07567 0.15917 -0.85898 D12 -2.06342 0.00140 0.08699 0.03071 0.11677 -1.94665 D13 0.03962 0.00367 0.09661 0.06239 0.16198 0.20160 D14 2.09934 0.00394 0.05802 0.06000 0.11646 2.21580 D15 -0.00447 -0.00034 -0.00387 0.00444 -0.00060 -0.00507 D16 -3.13905 -0.00012 0.00357 -0.00844 -0.00599 3.13815 D17 3.10549 -0.00156 -0.04062 0.01285 -0.02596 3.07953 D18 -0.02909 -0.00133 -0.03317 -0.00004 -0.03135 -0.06044 D19 -1.59532 -0.00079 -0.04622 -0.01757 -0.06190 -1.65722 D20 2.63496 -0.00064 -0.00003 -0.02250 -0.01757 2.61739 D21 0.52650 -0.00089 -0.01569 -0.03128 -0.04396 0.48255 D22 1.57870 0.00050 -0.00859 -0.02605 -0.03428 1.54442 D23 -0.47420 0.00064 0.03760 -0.03098 0.01004 -0.46416 D24 -2.58266 0.00039 0.02194 -0.03976 -0.01634 -2.59900 D25 -0.00937 -0.00036 -0.01110 -0.00159 -0.01214 -0.02151 D26 -3.14063 -0.00005 0.00100 -0.00907 -0.00776 3.13480 D27 3.12523 -0.00058 -0.01852 0.01127 -0.00676 3.11847 D28 -0.00603 -0.00027 -0.00642 0.00379 -0.00238 -0.00841 D29 0.00722 0.00037 0.00778 -0.00135 0.00663 0.01385 D30 -3.13124 0.00037 0.01151 0.00068 0.01210 -3.11914 D31 3.13846 0.00006 -0.00433 0.00615 0.00224 3.14070 D32 0.00000 0.00006 -0.00060 0.00818 0.00771 0.00771 D33 0.00887 0.00032 0.01061 0.00131 0.01167 0.02055 D34 -3.13796 0.00000 0.00427 0.00915 0.01313 -3.12483 D35 -3.13585 0.00032 0.00688 -0.00072 0.00621 -3.12964 D36 0.00050 0.00000 0.00054 0.00712 0.00767 0.00817 D37 -0.22281 -0.00074 -0.02225 0.06812 0.03218 -0.19063 D38 2.79625 -0.00465 -0.11422 -0.27579 -0.35770 2.43854 D39 1.90099 0.00247 0.01048 0.10294 0.09323 1.99422 D40 -1.36313 -0.00144 -0.08149 -0.24096 -0.29666 -1.65979 D41 -2.32359 -0.00241 -0.02936 0.03082 -0.01720 -2.34080 D42 0.69547 -0.00632 -0.12133 -0.31309 -0.40709 0.28838 D43 1.20645 0.00232 -0.05932 0.02746 -0.02401 1.18245 D44 -0.90970 0.00044 -0.08354 0.01721 -0.06030 -0.96999 D45 -2.96998 0.00375 -0.04557 0.04318 0.00029 -2.96969 D46 -0.61624 0.00081 0.04205 -0.05417 -0.01826 -0.63451 D47 2.66685 0.00844 0.15183 0.35906 0.54518 -3.07116 Item Value Threshold Converged? Maximum Force 0.027248 0.000450 NO RMS Force 0.004952 0.000300 NO Maximum Displacement 0.426707 0.001800 NO RMS Displacement 0.100043 0.001200 NO Predicted change in Energy=-1.959823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.451728 0.714261 0.079967 2 6 0 -4.042437 0.662079 0.057073 3 6 0 -3.322790 1.877355 0.009772 4 6 0 -3.988083 3.104472 -0.019976 5 6 0 -5.386097 3.144619 -0.029177 6 6 0 -6.110753 1.951197 0.008376 7 1 0 -2.241271 1.862999 -0.005302 8 1 0 -3.419273 4.025396 -0.049738 9 1 0 -5.904046 4.093310 -0.073177 10 1 0 -7.193654 1.983805 -0.014622 11 6 0 -3.283261 -0.583433 0.006130 12 1 0 -2.974777 -0.924537 1.025863 13 1 0 -2.313133 -0.412551 -0.532640 14 6 0 -6.235050 -0.545500 0.093969 15 1 0 -6.181394 -1.081398 1.081712 16 1 0 -7.321359 -0.422169 -0.159181 17 8 0 -5.731852 -1.383443 -0.937654 18 16 0 -4.161778 -2.042958 -0.819825 19 8 0 -3.330140 -2.819005 -1.630582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410442 0.000000 3 C 2.426952 1.413162 0.000000 4 C 2.804525 2.444213 1.396179 0.000000 5 C 2.433693 2.824157 2.421716 1.398621 0.000000 6 C 1.403371 2.437648 2.788942 2.415901 1.396708 7 H 3.410852 2.165710 1.081720 2.143087 3.396035 8 H 3.887327 3.422228 2.151030 1.082834 2.155131 9 H 3.412627 3.905880 3.402973 2.156745 1.081769 10 H 2.157544 3.417933 3.872404 3.395822 2.148246 11 C 2.528183 1.459536 2.461109 3.754744 4.280367 12 H 3.116996 2.143782 3.000692 4.284096 4.846194 13 H 3.390541 2.119690 2.560720 3.929088 4.727583 14 C 1.483504 2.503429 3.789271 4.287673 3.788517 15 H 2.181810 2.943592 4.251458 4.852406 4.441373 16 H 2.200950 3.460301 4.615724 4.854617 4.060063 17 O 2.348273 2.833331 4.163412 4.901454 4.631223 18 S 3.174248 2.846123 4.094018 5.212098 5.388416 19 O 4.462183 3.933636 4.974596 6.173695 6.508169 6 7 8 9 10 6 C 0.000000 7 H 3.870512 0.000000 8 H 3.398491 2.462849 0.000000 9 H 2.153608 4.288918 2.485812 0.000000 10 H 1.083635 4.953865 4.291302 2.473162 0.000000 11 C 3.797245 2.659117 4.611174 5.361598 4.677854 12 H 4.374868 3.061321 5.084912 5.913315 5.228765 13 H 4.505766 2.336959 4.599143 5.780013 5.461716 14 C 2.501254 4.664868 5.370506 4.653607 2.707046 15 H 3.217713 5.037425 5.915136 5.309266 3.409119 16 H 2.669552 5.572519 5.917692 4.733469 2.413694 17 O 3.486885 4.857245 5.949114 5.547234 3.785131 18 S 4.520807 4.428125 6.161920 6.422365 5.104453 19 O 5.759585 5.074281 7.025157 7.538608 6.372209 11 12 13 14 15 11 C 0.000000 12 H 1.118646 0.000000 13 H 1.122774 1.768851 0.000000 14 C 2.953339 3.411960 3.973883 0.000000 15 H 3.131138 3.210937 4.244635 1.125034 0.000000 16 H 4.044696 4.533153 5.022140 1.122213 1.809398 17 O 2.743418 3.415766 3.576913 1.421128 2.090732 18 S 1.893200 2.463007 2.481570 2.715852 2.935862 19 O 2.771065 3.282071 2.833866 4.072027 4.301798 16 17 18 19 16 H 0.000000 17 O 2.014101 0.000000 18 S 3.611974 1.707037 0.000000 19 O 4.882588 2.882569 1.396853 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863220 0.757207 0.235121 2 6 0 0.587074 -0.623522 0.316840 3 6 0 1.637830 -1.537309 0.076150 4 6 0 2.920853 -1.087796 -0.241818 5 6 0 3.176949 0.282777 -0.351766 6 6 0 2.146057 1.197525 -0.125297 7 1 0 1.451232 -2.601120 0.136182 8 1 0 3.714687 -1.803179 -0.416703 9 1 0 4.165068 0.633161 -0.618361 10 1 0 2.342592 2.258394 -0.226281 11 6 0 -0.745184 -1.165131 0.565828 12 1 0 -0.911255 -1.378520 1.651303 13 1 0 -0.844156 -2.167381 0.069523 14 6 0 -0.227415 1.740075 0.447890 15 1 0 -0.548251 1.809290 1.523983 16 1 0 0.009481 2.781561 0.103580 17 8 0 -1.329553 1.350296 -0.360176 18 16 0 -2.188125 -0.082734 -0.009101 19 8 0 -3.236159 -0.799224 -0.591737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2788983 0.6788013 0.5502123 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 338.8475602653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.016862 0.000071 0.005786 Ang= 2.04 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) = -0.422427925692E-01 A.U. after 19 cycles NFock= 18 Conv=0.66D-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 0.005321924 0.011906195 0.001142283 2 6 -0.006812043 0.015915063 -0.004047068 3 6 -0.005790718 0.001815364 0.000706232 4 6 0.000099067 -0.004286160 -0.000090067 5 6 -0.000099256 -0.004118041 0.000149115 6 6 0.003460290 0.001552714 0.002507804 7 1 0.003358115 -0.000479268 0.000008040 8 1 0.001594912 0.002703208 0.000076623 9 1 -0.001419184 0.002704365 -0.000103846 10 1 -0.003008223 -0.000143848 0.000082422 11 6 0.016234244 -0.016772392 -0.005748483 12 1 -0.004763761 -0.000302355 -0.007072947 13 1 -0.005181627 -0.004291691 0.003541244 14 6 -0.004052144 -0.007949249 0.004962815 15 1 0.000610384 0.003772006 -0.007395417 16 1 0.007038271 -0.000432288 -0.000456681 17 8 0.003643934 -0.011223966 -0.009593006 18 16 -0.031781160 0.009761029 0.049118324 19 8 0.021546976 -0.000130688 -0.027787386 ------------------------------------------------------------------- Cartesian Forces: Max 0.049118324 RMS 0.010710094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029029203 RMS 0.005249870 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 DE= -2.35D-02 DEPred=-1.96D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.4853D-01 3.0493D+00 Trust test= 1.20D+00 RLast= 1.02D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.00738 0.01126 0.01408 0.01536 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02157 0.02293 0.03771 0.06153 0.06554 Eigenvalues --- 0.07190 0.10281 0.10917 0.11597 0.11831 Eigenvalues --- 0.15998 0.16000 0.16000 0.16001 0.17247 Eigenvalues --- 0.18799 0.21998 0.22218 0.22752 0.23896 Eigenvalues --- 0.24471 0.24871 0.27667 0.28500 0.32216 Eigenvalues --- 0.33711 0.33718 0.33724 0.34257 0.37217 Eigenvalues --- 0.37230 0.37236 0.39148 0.41053 0.42176 Eigenvalues --- 0.43460 0.46189 0.46421 0.46518 0.49523 Eigenvalues --- 0.94168 RFO step: Lambda=-1.18827287D-02 EMin= 5.04737387D-03 Quartic linear search produced a step of 0.16049. Iteration 1 RMS(Cart)= 0.04011866 RMS(Int)= 0.02136956 Iteration 2 RMS(Cart)= 0.02421763 RMS(Int)= 0.00698149 Iteration 3 RMS(Cart)= 0.00117922 RMS(Int)= 0.00685910 Iteration 4 RMS(Cart)= 0.00001652 RMS(Int)= 0.00685909 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00685909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66535 -0.00257 0.00001 -0.00045 -0.00401 2.66134 R2 2.65199 -0.00025 0.00076 0.00276 0.00334 2.65533 R3 2.80342 0.01216 -0.01098 0.01581 0.00241 2.80582 R4 2.67049 -0.00112 0.00315 0.00245 0.00550 2.67599 R5 2.75812 0.01589 -0.01289 0.02207 0.00823 2.76635 R6 2.63840 -0.00155 -0.00032 -0.00134 -0.00150 2.63690 R7 2.04415 0.00336 -0.00301 0.00342 0.00041 2.04457 R8 2.64301 0.00115 0.00012 0.00427 0.00467 2.64768 R9 2.04626 0.00313 -0.00277 0.00305 0.00028 2.04654 R10 2.63939 -0.00148 -0.00024 -0.00107 -0.00119 2.63820 R11 2.04425 0.00306 -0.00303 0.00272 -0.00030 2.04394 R12 2.04777 0.00300 -0.00269 0.00310 0.00041 2.04818 R13 2.11394 -0.00767 0.00777 -0.00349 0.00429 2.11822 R14 2.12173 -0.00683 0.00877 -0.00132 0.00746 2.12919 R15 3.57763 -0.01031 0.01909 0.00672 0.02912 3.60675 R16 2.12601 -0.00826 0.00849 -0.00244 0.00605 2.13205 R17 2.12068 -0.00676 0.00867 -0.00129 0.00738 2.12806 R18 2.68554 0.00295 -0.00353 0.00533 0.00065 2.68619 R19 3.22583 -0.00995 -0.02118 -0.03078 -0.04900 3.17683 R20 2.63967 0.02903 -0.01403 0.01186 -0.00217 2.63750 A1 2.09555 0.00092 0.00074 0.00414 0.00587 2.10142 A2 2.09016 -0.00259 -0.00213 -0.01207 -0.01817 2.07199 A3 2.09554 0.00166 0.00112 0.00794 0.01196 2.10750 A4 2.06867 0.00022 -0.00279 -0.00269 -0.00501 2.06366 A5 2.15539 -0.00488 0.00442 -0.00438 -0.00196 2.15343 A6 2.05761 0.00472 -0.00181 0.00747 0.00716 2.06477 A7 2.11051 -0.00019 0.00182 0.00024 0.00154 2.11205 A8 2.09232 -0.00035 -0.00035 -0.00160 -0.00170 2.09063 A9 2.08035 0.00054 -0.00147 0.00137 0.00015 2.08050 A10 2.09633 0.00000 -0.00010 0.00135 0.00112 2.09744 A11 2.09182 0.00007 0.00001 -0.00069 -0.00061 2.09121 A12 2.09494 -0.00006 0.00008 -0.00063 -0.00048 2.09446 A13 2.08737 -0.00012 -0.00103 -0.00040 -0.00162 2.08575 A14 2.09906 0.00001 0.00057 0.00014 0.00080 2.09986 A15 2.09673 0.00011 0.00046 0.00025 0.00081 2.09753 A16 2.10696 -0.00078 0.00124 -0.00250 -0.00195 2.10501 A17 2.09081 0.00014 -0.00046 0.00057 0.00045 2.09126 A18 2.08541 0.00064 -0.00077 0.00193 0.00150 2.08691 A19 1.95178 0.00167 0.00536 0.00911 0.01214 1.96392 A20 1.91379 0.00155 0.00210 0.00239 0.00422 1.91800 A21 2.01722 0.00128 0.01282 0.02521 0.04307 2.06029 A22 1.81889 0.00050 -0.00943 -0.00365 -0.01332 1.80557 A23 1.86564 -0.00470 -0.00793 -0.02794 -0.03619 1.82945 A24 1.88487 -0.00052 -0.00463 -0.00890 -0.01804 1.86683 A25 1.96882 -0.00086 0.00668 0.00069 0.00690 1.97572 A26 1.99948 -0.00215 0.00814 0.00070 0.00869 2.00817 A27 1.88272 0.00598 -0.00114 0.01706 0.01682 1.89954 A28 1.87189 0.00162 -0.00281 -0.00046 -0.00371 1.86818 A29 1.91727 -0.00216 -0.00271 -0.00419 -0.00774 1.90953 A30 1.81708 -0.00270 -0.00917 -0.01541 -0.02447 1.79261 A31 2.09829 -0.00906 0.03419 0.01534 0.05939 2.15769 A32 1.73055 0.00829 -0.02629 -0.01928 -0.05574 1.67480 A33 1.98805 -0.01356 -0.01643 -0.10720 -0.15317 1.83488 A34 2.37774 -0.00395 0.01406 -0.05299 -0.08901 2.28873 D1 0.03912 -0.00107 0.00300 -0.00367 0.00044 0.03956 D2 -3.04207 -0.00235 0.00744 -0.01182 -0.00368 -3.04574 D3 3.11390 -0.00131 -0.00385 -0.00317 -0.00469 3.10922 D4 0.03271 -0.00258 0.00059 -0.01132 -0.00880 0.02391 D5 -0.04741 0.00079 -0.00397 0.00303 -0.00153 -0.04893 D6 3.09798 0.00028 -0.00420 0.00265 -0.00165 3.09633 D7 -3.12198 0.00119 0.00295 0.00329 0.00487 -3.11711 D8 0.02341 0.00069 0.00271 0.00292 0.00474 0.02815 D9 1.26175 0.00072 0.02560 0.04437 0.06964 1.33139 D10 -2.87318 0.00049 0.03285 0.04488 0.07735 -2.79583 D11 -0.85898 -0.00015 0.02554 0.03741 0.06310 -0.79588 D12 -1.94665 0.00045 0.01874 0.04472 0.06425 -1.88240 D13 0.20160 0.00023 0.02600 0.04523 0.07197 0.27357 D14 2.21580 -0.00042 0.01869 0.03777 0.05772 2.27351 D15 -0.00507 0.00066 -0.00010 0.00161 0.00060 -0.00447 D16 3.13815 0.00003 -0.00096 -0.00036 -0.00174 3.13640 D17 3.07953 0.00154 -0.00417 0.00891 0.00421 3.08374 D18 -0.06044 0.00090 -0.00503 0.00694 0.00186 -0.05857 D19 -1.65722 0.00137 -0.00993 -0.01737 -0.02636 -1.68359 D20 2.61739 -0.00117 -0.00282 -0.01966 -0.01971 2.59768 D21 0.48255 -0.00263 -0.00705 -0.02805 -0.03122 0.45133 D22 1.54442 0.00024 -0.00550 -0.02514 -0.03009 1.51433 D23 -0.46416 -0.00229 0.00161 -0.02743 -0.02343 -0.48759 D24 -2.59900 -0.00375 -0.00262 -0.03583 -0.03494 -2.63394 D25 -0.02151 0.00010 -0.00195 0.00126 -0.00049 -0.02200 D26 3.13480 -0.00034 -0.00125 -0.00138 -0.00232 3.13247 D27 3.11847 0.00073 -0.00108 0.00322 0.00184 3.12031 D28 -0.00841 0.00028 -0.00038 0.00057 0.00001 -0.00840 D29 0.01385 -0.00043 0.00106 -0.00199 -0.00057 0.01328 D30 -3.11914 -0.00023 0.00194 -0.00186 0.00006 -3.11908 D31 3.14070 0.00002 0.00036 0.00066 0.00126 -3.14122 D32 0.00771 0.00022 0.00124 0.00079 0.00190 0.00961 D33 0.02055 -0.00004 0.00187 -0.00023 0.00142 0.02197 D34 -3.12483 0.00046 0.00211 0.00013 0.00155 -3.12328 D35 -3.12964 -0.00024 0.00100 -0.00037 0.00079 -3.12885 D36 0.00817 0.00026 0.00123 0.00000 0.00091 0.00908 D37 -0.19063 0.00500 0.00516 0.04144 0.03627 -0.15436 D38 2.43854 -0.00645 -0.05741 -0.18403 -0.22779 2.21075 D39 1.99422 0.00435 0.01496 0.04897 0.05319 2.04741 D40 -1.65979 -0.00710 -0.04761 -0.17651 -0.21087 -1.87066 D41 -2.34080 0.00248 -0.00276 0.02761 0.01453 -2.32627 D42 0.28838 -0.00897 -0.06533 -0.19787 -0.24954 0.03884 D43 1.18245 0.00162 -0.00385 0.01157 0.00749 1.18993 D44 -0.96999 0.00017 -0.00968 0.00233 -0.00707 -0.97707 D45 -2.96969 0.00064 0.00005 0.01260 0.01257 -2.95713 D46 -0.63451 -0.00230 -0.00293 -0.03219 -0.02959 -0.66410 D47 -3.07116 0.01662 0.08749 0.30218 0.38108 -2.69008 Item Value Threshold Converged? Maximum Force 0.029029 0.000450 NO RMS Force 0.005250 0.000300 NO Maximum Displacement 0.409330 0.001800 NO RMS Displacement 0.058188 0.001200 NO Predicted change in Energy=-9.076881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.459183 0.721350 0.086461 2 6 0 -4.052747 0.654378 0.057781 3 6 0 -3.325199 1.867939 0.001188 4 6 0 -3.981621 3.098869 -0.030904 5 6 0 -5.381761 3.150461 -0.034003 6 6 0 -6.113668 1.962488 0.011362 7 1 0 -2.243640 1.845802 -0.016973 8 1 0 -3.405845 4.015459 -0.065549 9 1 0 -5.892863 4.102590 -0.079860 10 1 0 -7.196678 2.000401 -0.008228 11 6 0 -3.307027 -0.604595 0.014677 12 1 0 -2.968175 -0.937927 1.029821 13 1 0 -2.342357 -0.459685 -0.549156 14 6 0 -6.233502 -0.545417 0.103675 15 1 0 -6.234951 -1.051795 1.111887 16 1 0 -7.307978 -0.452103 -0.220265 17 8 0 -5.689571 -1.429014 -0.867908 18 16 0 -4.168133 -2.132307 -0.738571 19 8 0 -3.287977 -2.602397 -1.714449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408322 0.000000 3 C 2.424010 1.416072 0.000000 4 C 2.801706 2.447133 1.395387 0.000000 5 C 2.433328 2.829335 2.423953 1.401094 0.000000 6 C 1.405138 2.441455 2.790090 2.416356 1.396075 7 H 3.408050 2.167474 1.081938 2.142650 3.398563 8 H 3.884644 3.424990 2.150069 1.082985 2.157188 9 H 3.412993 3.910900 3.404868 2.159328 1.081608 10 H 2.159589 3.420591 3.873756 3.397608 2.148774 11 C 2.528846 1.463888 2.472638 3.764678 4.290377 12 H 3.138192 2.157914 3.009724 4.295105 4.865391 13 H 3.393149 2.129540 2.585864 3.952097 4.747264 14 C 1.484778 2.489439 3.780610 4.286012 3.795251 15 H 2.190288 2.963813 4.269093 4.859164 4.438463 16 H 2.211135 3.449368 4.614560 4.869282 4.089434 17 O 2.363888 2.806531 4.149154 4.911149 4.664948 18 S 3.238958 2.900535 4.154486 5.282119 5.465981 19 O 4.359439 3.785796 4.788392 5.984972 6.348480 6 7 8 9 10 6 C 0.000000 7 H 3.871890 0.000000 8 H 3.398957 2.461807 0.000000 9 H 2.153395 4.291139 2.488584 0.000000 10 H 1.083850 4.955458 4.293502 2.474725 0.000000 11 C 3.803573 2.671373 4.621807 5.371506 4.681444 12 H 4.398158 3.061025 5.091898 5.932284 5.252766 13 H 4.517067 2.368170 4.625126 5.800059 5.468918 14 C 2.512463 4.653115 5.368973 4.664085 2.724228 15 H 3.211194 5.059739 5.921762 5.301412 3.390498 16 H 2.703752 5.564999 5.933775 4.771529 2.464167 17 O 3.529201 4.829383 5.958311 5.591152 3.843345 18 S 4.595091 4.477692 6.231298 6.502502 5.175400 19 O 5.639249 4.874272 6.821201 7.376595 6.274940 11 12 13 14 15 11 C 0.000000 12 H 1.120914 0.000000 13 H 1.126719 1.764521 0.000000 14 C 2.928426 3.416748 3.946460 0.000000 15 H 3.158576 3.269790 4.273401 1.128234 0.000000 16 H 4.010744 4.542316 4.976507 1.126119 1.812636 17 O 2.671168 3.353884 3.499292 1.421470 2.087898 18 S 1.908609 2.448194 2.483345 2.737398 2.977153 19 O 2.642243 3.225485 2.615974 4.026519 4.367745 16 17 18 19 16 H 0.000000 17 O 1.998259 0.000000 18 S 3.598661 1.681108 0.000000 19 O 4.797578 2.803768 1.395706 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.872115 0.770981 0.213754 2 6 0 0.579181 -0.602133 0.323842 3 6 0 1.626090 -1.530218 0.104986 4 6 0 2.913582 -1.098959 -0.216705 5 6 0 3.184279 0.268821 -0.354418 6 6 0 2.160547 1.196143 -0.151749 7 1 0 1.429993 -2.590999 0.187927 8 1 0 3.701772 -1.825304 -0.371739 9 1 0 4.176472 0.604514 -0.624119 10 1 0 2.364555 2.253495 -0.274712 11 6 0 -0.764626 -1.120616 0.585237 12 1 0 -0.936942 -1.338925 1.671099 13 1 0 -0.890144 -2.126125 0.092600 14 6 0 -0.226735 1.752016 0.399936 15 1 0 -0.513930 1.897822 1.481219 16 1 0 -0.031539 2.774212 -0.030366 17 8 0 -1.361875 1.314702 -0.335449 18 16 0 -2.256533 -0.052754 0.059238 19 8 0 -3.045913 -0.892308 -0.728178 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2547342 0.6830993 0.5545199 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 339.4434205225 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.008634 0.002645 -0.001732 Ang= 1.05 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) = -0.529789848056E-01 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 0.9985 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 0.003927328 0.008573721 -0.000525897 2 6 -0.003762063 0.014224347 -0.004489849 3 6 -0.005782015 -0.000644177 0.001211083 4 6 -0.001310858 -0.004572996 0.000084195 5 6 0.001195111 -0.004869280 0.000267571 6 6 0.003789866 -0.000167517 0.002627302 7 1 0.003270789 -0.000640185 -0.000200373 8 1 0.001473162 0.002665721 -0.000072673 9 1 -0.001252809 0.002706167 -0.000134296 10 1 -0.002718166 -0.000277048 0.000114406 11 6 0.015948807 -0.021564442 0.002149542 12 1 -0.005010430 0.003127117 -0.006564091 13 1 -0.007476071 -0.003454084 0.002970209 14 6 -0.004864718 -0.009291147 0.006833154 15 1 0.001616104 0.004986923 -0.008379979 16 1 0.008377330 0.000790749 0.000469221 17 8 -0.008604837 -0.014167567 -0.014075037 18 16 -0.023286233 0.030752552 0.058935731 19 8 0.024469701 -0.008178857 -0.041220220 ------------------------------------------------------------------- Cartesian Forces: Max 0.058935731 RMS 0.012889673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047006919 RMS 0.006247484 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.07D-02 DEPred=-9.08D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.24D-01 DXNew= 1.4270D+00 1.8707D+00 Trust test= 1.18D+00 RLast= 6.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00506 0.00965 0.01120 0.01524 0.01906 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02454 0.03594 0.05976 0.06297 Eigenvalues --- 0.06995 0.10821 0.11268 0.11592 0.11848 Eigenvalues --- 0.15197 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.18440 0.21997 0.22176 0.22728 0.23870 Eigenvalues --- 0.24467 0.24986 0.27533 0.28395 0.29020 Eigenvalues --- 0.33676 0.33712 0.33718 0.33724 0.37085 Eigenvalues --- 0.37229 0.37231 0.37412 0.39204 0.42111 Eigenvalues --- 0.42235 0.46321 0.46403 0.46464 0.48150 Eigenvalues --- 0.87661 RFO step: Lambda=-1.39949426D-02 EMin= 5.06461371D-03 Quartic linear search produced a step of 0.22874. Iteration 1 RMS(Cart)= 0.04536493 RMS(Int)= 0.00525238 Iteration 2 RMS(Cart)= 0.00521776 RMS(Int)= 0.00235327 Iteration 3 RMS(Cart)= 0.00004859 RMS(Int)= 0.00235286 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00235286 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66134 -0.00092 -0.00092 -0.00509 -0.00759 2.65375 R2 2.65533 -0.00269 0.00076 -0.00511 -0.00441 2.65092 R3 2.80582 0.00872 0.00055 0.03910 0.03832 2.84415 R4 2.67599 -0.00399 0.00126 -0.01004 -0.00876 2.66722 R5 2.76635 0.01029 0.00188 0.04354 0.04517 2.81152 R6 2.63690 -0.00196 -0.00034 -0.00447 -0.00475 2.63215 R7 2.04457 0.00329 0.00009 0.01238 0.01247 2.05704 R8 2.64768 -0.00022 0.00107 0.00093 0.00205 2.64973 R9 2.04654 0.00304 0.00006 0.01138 0.01144 2.05799 R10 2.63820 -0.00188 -0.00027 -0.00399 -0.00427 2.63393 R11 2.04394 0.00298 -0.00007 0.01128 0.01121 2.05515 R12 2.04818 0.00270 0.00009 0.01037 0.01046 2.05864 R13 2.11822 -0.00839 0.00098 -0.02775 -0.02677 2.09145 R14 2.12919 -0.00833 0.00171 -0.02775 -0.02604 2.10315 R15 3.60675 -0.01406 0.00666 -0.05173 -0.04379 3.56296 R16 2.13205 -0.00973 0.00138 -0.03127 -0.02989 2.10216 R17 2.12806 -0.00806 0.00169 -0.02693 -0.02524 2.10281 R18 2.68619 0.00208 0.00015 0.00567 0.00586 2.69205 R19 3.17683 -0.00379 -0.01121 0.00126 -0.00873 3.16810 R20 2.63750 0.04701 -0.00050 0.06955 0.06906 2.70656 A1 2.10142 0.00035 0.00134 0.00146 0.00325 2.10467 A2 2.07199 0.00008 -0.00416 0.00203 -0.00376 2.06823 A3 2.10750 -0.00039 0.00274 -0.00210 0.00165 2.10915 A4 2.06366 0.00099 -0.00115 0.00586 0.00471 2.06837 A5 2.15343 -0.00340 -0.00045 -0.01561 -0.01651 2.13692 A6 2.06477 0.00249 0.00164 0.01082 0.01267 2.07744 A7 2.11205 -0.00076 0.00035 -0.00478 -0.00453 2.10752 A8 2.09063 -0.00020 -0.00039 -0.00176 -0.00210 2.08853 A9 2.08050 0.00096 0.00003 0.00653 0.00661 2.08712 A10 2.09744 0.00013 0.00026 0.00084 0.00101 2.09845 A11 2.09121 0.00011 -0.00014 0.00063 0.00052 2.09173 A12 2.09446 -0.00023 -0.00011 -0.00139 -0.00147 2.09299 A13 2.08575 0.00031 -0.00037 0.00230 0.00178 2.08753 A14 2.09986 -0.00034 0.00018 -0.00227 -0.00201 2.09785 A15 2.09753 0.00002 0.00018 -0.00003 0.00023 2.09776 A16 2.10501 -0.00096 -0.00045 -0.00485 -0.00558 2.09944 A17 2.09126 0.00009 0.00010 -0.00011 0.00012 2.09138 A18 2.08691 0.00087 0.00034 0.00498 0.00546 2.09236 A19 1.96392 0.00038 0.00278 -0.00068 0.00203 1.96595 A20 1.91800 0.00192 0.00096 0.00492 0.00499 1.92299 A21 2.06029 -0.00273 0.00985 -0.01286 -0.00137 2.05892 A22 1.80557 0.00082 -0.00305 0.02032 0.01726 1.82283 A23 1.82945 0.00008 -0.00828 0.00489 -0.00339 1.82606 A24 1.86683 -0.00012 -0.00413 -0.01280 -0.01822 1.84862 A25 1.97572 -0.00375 0.00158 -0.01957 -0.01912 1.95661 A26 2.00817 -0.00088 0.00199 -0.01901 -0.01694 1.99122 A27 1.89954 0.00555 0.00385 0.03754 0.04377 1.94331 A28 1.86818 0.00236 -0.00085 0.01582 0.01491 1.88309 A29 1.90953 0.00031 -0.00177 -0.00386 -0.00660 1.90293 A30 1.79261 -0.00354 -0.00560 -0.00996 -0.01581 1.77680 A31 2.15769 -0.01469 0.01359 -0.07843 -0.06205 2.09564 A32 1.67480 0.01383 -0.01275 0.06742 0.05230 1.72710 A33 1.83488 -0.00462 -0.03504 -0.06246 -0.11210 1.72278 A34 2.28873 -0.01276 -0.02036 -0.13760 -0.16936 2.11938 D1 0.03956 -0.00183 0.00010 -0.01926 -0.01881 0.02075 D2 -3.04574 -0.00366 -0.00084 -0.04221 -0.04231 -3.08805 D3 3.10922 -0.00124 -0.00107 0.00251 0.00231 3.11153 D4 0.02391 -0.00308 -0.00201 -0.02045 -0.02119 0.00273 D5 -0.04893 0.00158 -0.00035 0.01935 0.01879 -0.03014 D6 3.09633 0.00081 -0.00038 0.01372 0.01336 3.10969 D7 -3.11711 0.00096 0.00111 -0.00304 -0.00261 -3.11972 D8 0.02815 0.00019 0.00108 -0.00867 -0.00804 0.02011 D9 1.33139 -0.00110 0.01593 -0.00450 0.01138 1.34276 D10 -2.79583 -0.00174 0.01769 -0.01490 0.00241 -2.79342 D11 -0.79588 -0.00297 0.01443 -0.01341 0.00150 -0.79438 D12 -1.88240 -0.00048 0.01470 0.01750 0.03262 -1.84978 D13 0.27357 -0.00112 0.01646 0.00710 0.02366 0.29723 D14 2.27351 -0.00235 0.01320 0.00859 0.02275 2.29626 D15 -0.00447 0.00092 0.00014 0.00664 0.00643 0.00196 D16 3.13640 0.00015 -0.00040 0.00193 0.00142 3.13782 D17 3.08374 0.00247 0.00096 0.02754 0.02816 3.11190 D18 -0.05857 0.00170 0.00043 0.02284 0.02315 -0.03542 D19 -1.68359 0.00088 -0.00603 0.00032 -0.00584 -1.68942 D20 2.59768 -0.00155 -0.00451 -0.02738 -0.03161 2.56608 D21 0.45133 -0.00092 -0.00714 -0.00407 -0.00991 0.44142 D22 1.51433 -0.00091 -0.00688 -0.02250 -0.02920 1.48512 D23 -0.48759 -0.00334 -0.00536 -0.05020 -0.05497 -0.54256 D24 -2.63394 -0.00271 -0.00799 -0.02689 -0.03327 -2.66721 D25 -0.02200 0.00034 -0.00011 0.00654 0.00649 -0.01551 D26 3.13247 -0.00031 -0.00053 -0.00099 -0.00141 3.13107 D27 3.12031 0.00111 0.00042 0.01122 0.01150 3.13181 D28 -0.00840 0.00046 0.00000 0.00369 0.00360 -0.00480 D29 0.01328 -0.00066 -0.00013 -0.00699 -0.00696 0.00632 D30 -3.11908 -0.00044 0.00001 -0.00676 -0.00675 -3.12583 D31 -3.14122 -0.00001 0.00029 0.00057 0.00096 -3.14026 D32 0.00961 0.00021 0.00043 0.00080 0.00116 0.01077 D33 0.02197 -0.00028 0.00033 -0.00585 -0.00562 0.01634 D34 -3.12328 0.00048 0.00035 -0.00025 -0.00020 -3.12348 D35 -3.12885 -0.00050 0.00018 -0.00609 -0.00584 -3.13469 D36 0.00908 0.00026 0.00021 -0.00049 -0.00042 0.00866 D37 -0.15436 0.00349 0.00830 0.01703 0.02158 -0.13277 D38 2.21075 -0.00594 -0.05211 -0.13031 -0.18051 2.03025 D39 2.04741 0.00212 0.01217 0.01107 0.02045 2.06786 D40 -1.87066 -0.00731 -0.04824 -0.13628 -0.18165 -2.05231 D41 -2.32627 0.00302 0.00332 0.03080 0.03124 -2.29503 D42 0.03884 -0.00641 -0.05708 -0.11655 -0.17085 -0.13201 D43 1.18993 -0.00325 0.00171 -0.02516 -0.02442 1.16551 D44 -0.97707 -0.00244 -0.00162 -0.02297 -0.02521 -1.00227 D45 -2.95713 -0.00353 0.00287 -0.03455 -0.03194 -2.98907 D46 -0.66410 0.00187 -0.00677 0.01800 0.01482 -0.64929 D47 -2.69008 0.00128 0.08717 0.11342 0.19043 -2.49965 Item Value Threshold Converged? Maximum Force 0.047007 0.000450 NO RMS Force 0.006247 0.000300 NO Maximum Displacement 0.370167 0.001800 NO RMS Displacement 0.048422 0.001200 NO Predicted change in Energy=-9.898742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.449292 0.723608 0.069280 2 6 0 -4.046543 0.661068 0.047827 3 6 0 -3.319141 1.869259 -0.009680 4 6 0 -3.977660 3.096207 -0.042036 5 6 0 -5.378950 3.145746 -0.036525 6 6 0 -6.109743 1.959755 0.009191 7 1 0 -2.231012 1.842838 -0.023577 8 1 0 -3.401604 4.019778 -0.076418 9 1 0 -5.892618 4.103493 -0.076605 10 1 0 -7.198569 1.992303 -0.003431 11 6 0 -3.305254 -0.628886 0.042279 12 1 0 -2.972461 -0.933375 1.052937 13 1 0 -2.363077 -0.527734 -0.541419 14 6 0 -6.225410 -0.565722 0.090852 15 1 0 -6.226012 -1.037158 1.098433 16 1 0 -7.283037 -0.464780 -0.240014 17 8 0 -5.711085 -1.496424 -0.857131 18 16 0 -4.180938 -2.148963 -0.648679 19 8 0 -3.320472 -2.406512 -1.764299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404306 0.000000 3 C 2.419978 1.411434 0.000000 4 C 2.794158 2.437770 1.392873 0.000000 5 C 2.425468 2.820647 2.423418 1.402177 0.000000 6 C 1.402807 2.438212 2.792133 2.416594 1.393815 7 H 3.408610 2.167449 1.088539 2.149896 3.406942 8 H 3.883167 3.422326 2.153134 1.089039 2.162272 9 H 3.411956 3.908167 3.408675 2.163998 1.087539 10 H 2.162139 3.421999 3.881384 3.405048 2.154655 11 C 2.535127 1.487791 2.498724 3.786233 4.307467 12 H 3.138131 2.169366 3.017300 4.294988 4.859768 13 H 3.385783 2.143483 2.634840 3.998651 4.779630 14 C 1.505057 2.500865 3.792841 4.298810 3.808899 15 H 2.182372 2.955982 4.257355 4.841535 4.416144 16 H 2.206932 3.438790 4.605786 4.862647 4.086912 17 O 2.419776 2.871310 4.215139 4.976083 4.725828 18 S 3.221156 2.898182 4.158981 5.284046 5.462958 19 O 4.206131 3.636073 4.621786 5.803275 6.168477 6 7 8 9 10 6 C 0.000000 7 H 3.880632 0.000000 8 H 3.403680 2.472276 0.000000 9 H 2.156412 4.303573 2.492420 0.000000 10 H 1.089385 4.969846 4.304988 2.483543 0.000000 11 C 3.816716 2.695877 4.651177 5.394813 4.693679 12 H 4.393421 3.068549 5.098366 5.930702 5.247427 13 H 4.530814 2.430064 4.687710 5.841402 5.479233 14 C 2.529444 4.665777 5.387826 4.684054 2.738507 15 H 3.190840 5.051070 5.910174 5.283764 3.367136 16 H 2.705012 5.558318 5.933257 4.777979 2.469891 17 O 3.585334 4.894527 6.030896 5.656964 3.887496 18 S 4.586355 4.486362 6.244054 6.507712 5.164545 19 O 5.476276 4.719535 6.644752 7.200307 6.122897 11 12 13 14 15 11 C 0.000000 12 H 1.106750 0.000000 13 H 1.112938 1.754384 0.000000 14 C 2.921243 3.412104 3.913927 0.000000 15 H 3.132567 3.255523 4.227397 1.112417 0.000000 16 H 3.991163 4.524640 4.929585 1.112761 1.798988 17 O 2.711012 3.386066 3.499599 1.424573 2.073717 18 S 1.885438 2.415278 2.438136 2.689502 2.910470 19 O 2.534543 3.198135 2.437591 3.907526 4.302618 16 17 18 19 16 H 0.000000 17 O 1.978928 0.000000 18 S 3.553378 1.676487 0.000000 19 O 4.668586 2.714083 1.432251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850058 0.768522 0.192943 2 6 0 0.580814 -0.604522 0.312668 3 6 0 1.636567 -1.518472 0.107176 4 6 0 2.917320 -1.068696 -0.205024 5 6 0 3.170684 0.303985 -0.337900 6 6 0 2.134720 1.216964 -0.148247 7 1 0 1.449680 -2.586928 0.198780 8 1 0 3.723279 -1.786444 -0.350877 9 1 0 4.167543 0.653773 -0.596087 10 1 0 2.322585 2.283438 -0.266987 11 6 0 -0.780407 -1.128129 0.606665 12 1 0 -0.931244 -1.342869 1.681854 13 1 0 -0.931129 -2.109491 0.103831 14 6 0 -0.284225 1.741189 0.373266 15 1 0 -0.549113 1.881428 1.444545 16 1 0 -0.095361 2.745740 -0.066558 17 8 0 -1.443832 1.323632 -0.341132 18 16 0 -2.260385 -0.065651 0.121192 19 8 0 -2.849077 -0.942790 -0.845975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2155068 0.6951299 0.5636166 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 339.9778470755 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000102 0.003113 -0.007355 Ang= 0.92 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) = -0.631605185693E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9982 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 -0.001324394 -0.006234331 -0.002195285 2 6 0.003114276 -0.001435005 -0.002950566 3 6 0.000128906 -0.002382364 0.001339901 4 6 -0.001275873 0.000193682 0.000233273 5 6 0.001269842 -0.000423473 0.000056695 6 6 -0.000406099 -0.001394087 0.001399085 7 1 0.000164657 -0.000224386 -0.000402505 8 1 -0.000130331 0.000179266 -0.000193323 9 1 0.000128095 0.000190450 0.000032810 10 1 0.000077635 -0.000079696 0.000127418 11 6 -0.002257026 -0.005237381 0.007593925 12 1 -0.001796743 0.003861097 0.000222180 13 1 -0.001391186 -0.000367225 -0.000420423 14 6 0.001041213 0.002215882 0.003338039 15 1 0.000708283 0.001944615 -0.001476947 16 1 0.001624409 0.001773370 -0.000627493 17 8 -0.008290379 -0.005402082 -0.008772475 18 16 0.003504022 0.020730080 0.028317635 19 8 0.005110691 -0.007908414 -0.025621942 ------------------------------------------------------------------- Cartesian Forces: Max 0.028317635 RMS 0.006469499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024450145 RMS 0.003715563 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= -1.02D-02 DEPred=-9.90D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 2.4000D+00 1.3905D+00 Trust test= 1.03D+00 RLast= 4.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00986 0.01151 0.01515 0.01976 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.03497 0.03784 0.05940 0.06065 Eigenvalues --- 0.06985 0.08536 0.10913 0.11682 0.12009 Eigenvalues --- 0.13689 0.15996 0.15999 0.16001 0.16001 Eigenvalues --- 0.16563 0.21998 0.22134 0.22625 0.23904 Eigenvalues --- 0.24561 0.25073 0.27433 0.28597 0.32475 Eigenvalues --- 0.33711 0.33717 0.33723 0.34126 0.37223 Eigenvalues --- 0.37230 0.37244 0.37547 0.39458 0.42122 Eigenvalues --- 0.42286 0.46284 0.46439 0.46484 0.48113 Eigenvalues --- 0.76529 RFO step: Lambda=-7.96974804D-03 EMin= 5.06531311D-03 Quartic linear search produced a step of 0.26833. Iteration 1 RMS(Cart)= 0.03702409 RMS(Int)= 0.00217870 Iteration 2 RMS(Cart)= 0.00220032 RMS(Int)= 0.00109483 Iteration 3 RMS(Cart)= 0.00000893 RMS(Int)= 0.00109481 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00109481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65375 0.00047 -0.00204 -0.00216 -0.00480 2.64896 R2 2.65092 -0.00137 -0.00118 -0.00404 -0.00514 2.64578 R3 2.84415 -0.00577 0.01028 -0.00400 0.00659 2.85074 R4 2.66722 -0.00222 -0.00235 -0.00873 -0.01108 2.65614 R5 2.81152 -0.00585 0.01212 -0.00593 0.00520 2.81672 R6 2.63215 0.00029 -0.00128 0.00055 -0.00080 2.63135 R7 2.05704 0.00018 0.00335 0.00461 0.00796 2.06500 R8 2.64973 -0.00102 0.00055 -0.00346 -0.00299 2.64674 R9 2.05799 0.00009 0.00307 0.00409 0.00716 2.06515 R10 2.63393 0.00021 -0.00115 0.00052 -0.00063 2.63330 R11 2.05515 0.00011 0.00301 0.00443 0.00744 2.06259 R12 2.05864 -0.00008 0.00281 0.00344 0.00625 2.06489 R13 2.09145 -0.00140 -0.00718 -0.01534 -0.02252 2.06893 R14 2.10315 -0.00099 -0.00699 -0.01451 -0.02150 2.08165 R15 3.56296 -0.00629 -0.01175 -0.05323 -0.06516 3.49780 R16 2.10216 -0.00216 -0.00802 -0.01888 -0.02690 2.07526 R17 2.10281 -0.00120 -0.00677 -0.01522 -0.02199 2.08082 R18 2.69205 0.00137 0.00157 0.00566 0.00777 2.69982 R19 3.16810 0.00349 -0.00234 0.03277 0.03133 3.19943 R20 2.70656 0.02445 0.01853 0.04621 0.06474 2.77130 A1 2.10467 -0.00045 0.00087 -0.00497 -0.00446 2.10021 A2 2.06823 0.00255 -0.00101 0.02054 0.01975 2.08798 A3 2.10915 -0.00206 0.00044 -0.01405 -0.01421 2.09494 A4 2.06837 0.00099 0.00126 0.00883 0.01037 2.07874 A5 2.13692 0.00045 -0.00443 -0.00762 -0.01302 2.12390 A6 2.07744 -0.00142 0.00340 -0.00043 0.00310 2.08054 A7 2.10752 -0.00056 -0.00122 -0.00421 -0.00550 2.10203 A8 2.08853 0.00007 -0.00056 0.00048 -0.00005 2.08848 A9 2.08712 0.00049 0.00177 0.00374 0.00555 2.09267 A10 2.09845 -0.00003 0.00027 -0.00120 -0.00109 2.09736 A11 2.09173 0.00023 0.00014 0.00210 0.00231 2.09404 A12 2.09299 -0.00020 -0.00039 -0.00088 -0.00121 2.09178 A13 2.08753 0.00035 0.00048 0.00266 0.00306 2.09060 A14 2.09785 -0.00038 -0.00054 -0.00267 -0.00317 2.09468 A15 2.09776 0.00003 0.00006 0.00003 0.00013 2.09789 A16 2.09944 -0.00028 -0.00150 -0.00063 -0.00203 2.09741 A17 2.09138 0.00005 0.00003 -0.00019 -0.00021 2.09118 A18 2.09236 0.00022 0.00146 0.00081 0.00223 2.09459 A19 1.96595 -0.00091 0.00054 -0.01420 -0.01264 1.95331 A20 1.92299 -0.00029 0.00134 -0.00263 -0.00179 1.92119 A21 2.05892 -0.00308 -0.00037 -0.03632 -0.03800 2.02092 A22 1.82283 0.00074 0.00463 0.02070 0.02505 1.84788 A23 1.82606 0.00350 -0.00091 0.03732 0.03612 1.86218 A24 1.84862 0.00062 -0.00489 0.00351 -0.00107 1.84755 A25 1.95661 -0.00324 -0.00513 -0.01906 -0.02352 1.93309 A26 1.99122 0.00008 -0.00455 -0.02236 -0.02822 1.96301 A27 1.94331 0.00123 0.01174 0.01531 0.02781 1.97113 A28 1.88309 0.00150 0.00400 0.01650 0.02007 1.90317 A29 1.90293 0.00169 -0.00177 0.00597 0.00348 1.90640 A30 1.77680 -0.00087 -0.00424 0.00721 0.00379 1.78059 A31 2.09564 -0.00724 -0.01665 -0.06998 -0.08677 2.00886 A32 1.72710 0.00669 0.01403 0.07706 0.09227 1.81937 A33 1.72278 0.01113 -0.03008 0.10213 0.07379 1.79657 A34 2.11938 -0.00961 -0.04544 -0.05461 -0.10527 2.01411 D1 0.02075 -0.00109 -0.00505 -0.01492 -0.01988 0.00086 D2 -3.08805 -0.00186 -0.01135 -0.04297 -0.05363 3.14150 D3 3.11153 -0.00021 0.00062 0.01865 0.01916 3.13069 D4 0.00273 -0.00098 -0.00568 -0.00940 -0.01459 -0.01186 D5 -0.03014 0.00099 0.00504 0.01850 0.02323 -0.00691 D6 3.10969 0.00067 0.00358 0.01652 0.01977 3.12946 D7 -3.11972 -0.00004 -0.00070 -0.01688 -0.01697 -3.13669 D8 0.02011 -0.00035 -0.00216 -0.01886 -0.02043 -0.00032 D9 1.34276 -0.00121 0.00305 -0.03278 -0.02897 1.31380 D10 -2.79342 -0.00173 0.00065 -0.04316 -0.04139 -2.83480 D11 -0.79438 -0.00196 0.00040 -0.03796 -0.03643 -0.83082 D12 -1.84978 -0.00029 0.00875 0.00116 0.01025 -1.83953 D13 0.29723 -0.00080 0.00635 -0.00923 -0.00218 0.29505 D14 2.29626 -0.00104 0.00610 -0.00402 0.00278 2.29904 D15 0.00196 0.00048 0.00172 0.00130 0.00308 0.00504 D16 3.13782 0.00029 0.00038 0.00254 0.00296 3.14078 D17 3.11190 0.00126 0.00755 0.02822 0.03566 -3.13562 D18 -0.03542 0.00107 0.00621 0.02946 0.03554 0.00012 D19 -1.68942 -0.00082 -0.00157 0.02862 0.02623 -1.66319 D20 2.56608 -0.00100 -0.00848 0.01326 0.00401 2.57009 D21 0.44142 0.00074 -0.00266 0.03833 0.03463 0.47605 D22 1.48512 -0.00163 -0.00784 0.00027 -0.00768 1.47744 D23 -0.54256 -0.00182 -0.01475 -0.01509 -0.02990 -0.57246 D24 -2.66721 -0.00008 -0.00893 0.00998 0.00071 -2.66650 D25 -0.01551 0.00025 0.00174 0.00896 0.01059 -0.00492 D26 3.13107 -0.00001 -0.00038 0.00396 0.00354 3.13461 D27 3.13181 0.00044 0.00309 0.00772 0.01073 -3.14065 D28 -0.00480 0.00018 0.00097 0.00273 0.00368 -0.00112 D29 0.00632 -0.00038 -0.00187 -0.00560 -0.00747 -0.00115 D30 -3.12583 -0.00031 -0.00181 -0.00853 -0.01023 -3.13606 D31 -3.14026 -0.00012 0.00026 -0.00060 -0.00042 -3.14068 D32 0.01077 -0.00005 0.00031 -0.00352 -0.00318 0.00759 D33 0.01634 -0.00022 -0.00151 -0.00794 -0.00930 0.00705 D34 -3.12348 0.00009 -0.00005 -0.00596 -0.00583 -3.12931 D35 -3.13469 -0.00030 -0.00157 -0.00503 -0.00655 -3.14124 D36 0.00866 0.00001 -0.00011 -0.00305 -0.00308 0.00558 D37 -0.13277 -0.00018 0.00579 -0.04898 -0.04611 -0.17888 D38 2.03025 -0.00509 -0.04844 -0.05419 -0.10040 1.92984 D39 2.06786 -0.00061 0.00549 -0.06212 -0.06002 2.00784 D40 -2.05231 -0.00552 -0.04874 -0.06733 -0.11431 -2.16662 D41 -2.29503 0.00185 0.00838 -0.02297 -0.01747 -2.31250 D42 -0.13201 -0.00307 -0.04585 -0.02817 -0.07177 -0.20378 D43 1.16551 -0.00467 -0.00655 -0.05262 -0.05666 1.10885 D44 -1.00227 -0.00257 -0.00676 -0.04304 -0.04827 -1.05054 D45 -2.98907 -0.00449 -0.00857 -0.06724 -0.07409 -3.06316 D46 -0.64929 0.00356 0.00398 0.06916 0.07152 -0.57777 D47 -2.49965 -0.01131 0.05110 -0.08940 -0.03461 -2.53426 Item Value Threshold Converged? Maximum Force 0.024450 0.000450 NO RMS Force 0.003716 0.000300 NO Maximum Displacement 0.172222 0.001800 NO RMS Displacement 0.037724 0.001200 NO Predicted change in Energy=-5.006389D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.431436 0.708328 0.042186 2 6 0 -4.030355 0.664988 0.035349 3 6 0 -3.309326 1.870559 -0.013053 4 6 0 -3.977944 3.091490 -0.047611 5 6 0 -5.378053 3.127737 -0.040333 6 6 0 -6.101058 1.937186 0.000245 7 1 0 -2.216833 1.847438 -0.018004 8 1 0 -3.409822 4.024525 -0.078560 9 1 0 -5.899612 4.085990 -0.072705 10 1 0 -7.193482 1.960711 -0.005553 11 6 0 -3.286657 -0.626021 0.079283 12 1 0 -2.995442 -0.895351 1.099731 13 1 0 -2.347231 -0.540793 -0.489619 14 6 0 -6.217308 -0.578804 0.079648 15 1 0 -6.191645 -1.021404 1.084360 16 1 0 -7.266274 -0.440508 -0.225339 17 8 0 -5.755628 -1.540904 -0.870272 18 16 0 -4.173164 -2.090438 -0.624730 19 8 0 -3.411608 -2.380232 -1.844034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401768 0.000000 3 C 2.420162 1.405570 0.000000 4 C 2.792878 2.428485 1.392450 0.000000 5 C 2.421405 2.808407 2.420924 1.400597 0.000000 6 C 1.400087 2.430541 2.792559 2.417089 1.393483 7 H 3.410993 2.165617 1.092749 2.156399 3.410715 8 H 3.885700 3.418263 2.157304 1.092829 2.163243 9 H 3.411890 3.899879 3.408999 2.163901 1.091476 10 H 2.162301 3.418471 3.885209 3.408828 2.158458 11 C 2.526250 1.490544 2.498390 3.783367 4.298714 12 H 3.102298 2.153744 2.997844 4.263403 4.812672 13 H 3.369783 2.135978 2.639576 4.006005 4.779733 14 C 1.508545 2.516297 3.803201 4.301396 3.802262 15 H 2.157781 2.935221 4.227947 4.806010 4.375185 16 H 2.181289 3.429469 4.587323 4.829049 4.041285 17 O 2.448821 2.943243 4.284542 5.029514 4.756845 18 S 3.140241 2.836983 4.099983 5.217620 5.387265 19 O 4.144483 3.631570 4.629491 5.786849 6.120292 6 7 8 9 10 6 C 0.000000 7 H 3.885305 0.000000 8 H 3.406750 2.483264 0.000000 9 H 2.159459 4.310101 2.490556 0.000000 10 H 1.092692 4.977953 4.310538 2.489060 0.000000 11 C 3.807509 2.696663 4.654853 5.390147 4.686326 12 H 4.344765 3.062427 5.075949 5.884094 5.196372 13 H 4.524551 2.437842 4.705337 5.848106 5.475215 14 C 2.519925 4.679743 5.394224 4.678081 2.722005 15 H 3.152264 5.024400 5.878123 5.244955 3.329354 16 H 2.657451 5.547481 5.901719 4.730777 2.412355 17 O 3.601977 4.972957 6.091274 5.684962 3.882844 18 S 4.508783 4.438718 6.186579 6.436895 5.090924 19 O 5.410602 4.757633 6.643630 7.151210 6.043705 11 12 13 14 15 11 C 0.000000 12 H 1.094833 0.000000 13 H 1.101560 1.752690 0.000000 14 C 2.931032 3.394288 3.911906 0.000000 15 H 3.099268 3.198725 4.181856 1.098180 0.000000 16 H 3.995567 4.494741 4.927158 1.101123 1.790972 17 O 2.799015 3.451996 3.572434 1.428683 2.068956 18 S 1.850958 2.406040 2.398684 2.638127 2.852734 19 O 2.606151 3.323225 2.520095 3.849371 4.260342 16 17 18 19 16 H 0.000000 17 O 1.977084 0.000000 18 S 3.528330 1.693065 0.000000 19 O 4.608813 2.673408 1.466510 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814000 0.756949 0.180870 2 6 0 0.584822 -0.620831 0.299845 3 6 0 1.651594 -1.511865 0.090841 4 6 0 2.920194 -1.031923 -0.224160 5 6 0 3.142435 0.345957 -0.341314 6 6 0 2.089004 1.236301 -0.142905 7 1 0 1.483340 -2.587727 0.182017 8 1 0 3.745735 -1.731121 -0.378691 9 1 0 4.136657 0.719173 -0.593414 10 1 0 2.255553 2.311420 -0.244677 11 6 0 -0.760022 -1.164145 0.643248 12 1 0 -0.862152 -1.354015 1.716644 13 1 0 -0.912237 -2.136933 0.149336 14 6 0 -0.325574 1.723316 0.388745 15 1 0 -0.563971 1.820127 1.456357 16 1 0 -0.111360 2.721627 -0.023516 17 8 0 -1.506433 1.353602 -0.325412 18 16 0 -2.202619 -0.114904 0.149231 19 8 0 -2.822116 -0.894433 -0.927435 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1856273 0.7042579 0.5716547 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 340.1322651974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.008000 -0.000742 -0.005717 Ang= -1.13 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) = -0.678929634100E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002490958 -0.007287609 -0.001705525 2 6 0.003452405 -0.004602348 -0.000250755 3 6 0.003850429 -0.000068314 0.000509241 4 6 0.000136227 0.003043015 0.000279266 5 6 -0.000192257 0.002622365 -0.000022630 6 6 -0.003020794 0.000528039 -0.000113767 7 1 -0.001785869 0.000313209 -0.000369909 8 1 -0.000879692 -0.001457289 -0.000195339 9 1 0.000732266 -0.001396766 0.000097028 10 1 0.001539785 0.000296218 -0.000008564 11 6 -0.009911255 0.002883487 -0.003020068 12 1 0.000223819 0.000301724 0.005186886 13 1 0.005556632 0.000605283 -0.001916682 14 6 0.002688430 0.005572812 -0.002150461 15 1 -0.000711098 -0.002284478 0.004807426 16 1 -0.004914782 0.000647390 -0.001511828 17 8 0.001029357 0.004521320 -0.001769921 18 16 0.013908713 -0.007527998 0.001157276 19 8 -0.009211359 0.003289940 0.000998328 ------------------------------------------------------------------- Cartesian Forces: Max 0.013908713 RMS 0.003738090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006263604 RMS 0.002055037 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= -4.73D-03 DEPred=-5.01D-03 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4000D+00 1.0346D+00 Trust test= 9.45D-01 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00513 0.00962 0.01119 0.01509 0.01967 Eigenvalues --- 0.02150 0.02152 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.03174 0.03911 0.06043 0.06353 Eigenvalues --- 0.07110 0.09441 0.10667 0.11520 0.12093 Eigenvalues --- 0.13931 0.15999 0.16000 0.16001 0.16008 Eigenvalues --- 0.17771 0.21999 0.22187 0.22673 0.23954 Eigenvalues --- 0.24660 0.25075 0.27568 0.28435 0.31529 Eigenvalues --- 0.33711 0.33718 0.33724 0.33901 0.37225 Eigenvalues --- 0.37230 0.37235 0.38619 0.39610 0.42179 Eigenvalues --- 0.42442 0.46325 0.46425 0.46486 0.48910 Eigenvalues --- 0.79280 RFO step: Lambda=-3.44693433D-03 EMin= 5.12554253D-03 Quartic linear search produced a step of 0.02686. Iteration 1 RMS(Cart)= 0.04340794 RMS(Int)= 0.00307517 Iteration 2 RMS(Cart)= 0.00287272 RMS(Int)= 0.00034490 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00034487 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64896 0.00249 -0.00013 0.00013 -0.00012 2.64884 R2 2.64578 0.00230 -0.00014 0.00263 0.00249 2.64827 R3 2.85074 -0.00496 0.00018 -0.01895 -0.01893 2.83180 R4 2.65614 0.00225 -0.00030 0.00241 0.00212 2.65826 R5 2.81672 -0.00355 0.00014 -0.01465 -0.01448 2.80224 R6 2.63135 0.00169 -0.00002 0.00239 0.00238 2.63373 R7 2.06500 -0.00179 0.00021 -0.00341 -0.00320 2.06180 R8 2.64674 -0.00006 -0.00008 -0.00111 -0.00119 2.64555 R9 2.06515 -0.00170 0.00019 -0.00328 -0.00309 2.06206 R10 2.63330 0.00132 -0.00002 0.00172 0.00169 2.63499 R11 2.06259 -0.00158 0.00020 -0.00310 -0.00290 2.05970 R12 2.06489 -0.00153 0.00017 -0.00320 -0.00303 2.06186 R13 2.06893 0.00482 -0.00060 0.00763 0.00702 2.07595 R14 2.08165 0.00578 -0.00058 0.01142 0.01085 2.09249 R15 3.49780 -0.00001 -0.00175 -0.01255 -0.01419 3.48361 R16 2.07526 0.00530 -0.00072 0.00734 0.00662 2.08188 R17 2.08082 0.00518 -0.00059 0.00971 0.00912 2.08994 R18 2.69982 0.00008 0.00021 -0.00139 -0.00114 2.69868 R19 3.19943 0.00408 0.00084 0.00632 0.00724 3.20667 R20 2.77130 -0.00626 0.00174 0.00842 0.01016 2.78146 A1 2.10021 -0.00066 -0.00012 -0.00191 -0.00197 2.09824 A2 2.08798 0.00129 0.00053 0.00464 0.00484 2.09282 A3 2.09494 -0.00063 -0.00038 -0.00254 -0.00283 2.09210 A4 2.07874 -0.00039 0.00028 0.00153 0.00179 2.08053 A5 2.12390 0.00151 -0.00035 -0.00309 -0.00355 2.12035 A6 2.08054 -0.00112 0.00008 0.00155 0.00163 2.08218 A7 2.10203 0.00023 -0.00015 -0.00067 -0.00082 2.10121 A8 2.08848 0.00018 0.00000 0.00121 0.00120 2.08968 A9 2.09267 -0.00041 0.00015 -0.00051 -0.00037 2.09230 A10 2.09736 0.00016 -0.00003 -0.00033 -0.00036 2.09700 A11 2.09404 -0.00009 0.00006 0.00083 0.00089 2.09493 A12 2.09178 -0.00008 -0.00003 -0.00050 -0.00053 2.09125 A13 2.09060 0.00023 0.00008 0.00070 0.00077 2.09136 A14 2.09468 -0.00009 -0.00009 -0.00081 -0.00088 2.09380 A15 2.09789 -0.00014 0.00000 0.00011 0.00012 2.09801 A16 2.09741 0.00043 -0.00005 0.00070 0.00061 2.09802 A17 2.09118 0.00012 -0.00001 0.00109 0.00110 2.09228 A18 2.09459 -0.00056 0.00006 -0.00178 -0.00171 2.09289 A19 1.95331 -0.00015 -0.00034 -0.01164 -0.01184 1.94147 A20 1.92119 -0.00138 -0.00005 -0.00010 -0.00027 1.92093 A21 2.02092 0.00013 -0.00102 0.00243 0.00134 2.02226 A22 1.84788 0.00006 0.00067 0.00356 0.00420 1.85209 A23 1.86218 0.00059 0.00097 0.00809 0.00914 1.87132 A24 1.84755 0.00083 -0.00003 -0.00153 -0.00161 1.84593 A25 1.93309 0.00131 -0.00063 0.00556 0.00466 1.93775 A26 1.96301 0.00057 -0.00076 -0.00263 -0.00332 1.95969 A27 1.97113 -0.00327 0.00075 -0.00955 -0.00844 1.96269 A28 1.90317 -0.00057 0.00054 0.00632 0.00687 1.91004 A29 1.90640 0.00024 0.00009 0.00073 0.00068 1.90708 A30 1.78059 0.00174 0.00010 -0.00047 -0.00048 1.78011 A31 2.00886 0.00381 -0.00233 0.02064 0.01834 2.02720 A32 1.81937 -0.00306 0.00248 -0.01110 -0.00925 1.81012 A33 1.79657 0.00404 0.00198 0.00172 0.00141 1.79798 A34 2.01411 -0.00560 -0.00283 -0.11461 -0.11801 1.89610 D1 0.00086 0.00027 -0.00053 -0.00359 -0.00408 -0.00322 D2 3.14150 0.00096 -0.00144 -0.01939 -0.02072 3.12079 D3 3.13069 0.00022 0.00051 0.01538 0.01606 -3.13644 D4 -0.01186 0.00091 -0.00039 -0.00041 -0.00058 -0.01244 D5 -0.00691 -0.00034 0.00062 0.00468 0.00527 -0.00164 D6 3.12946 -0.00011 0.00053 0.00692 0.00744 3.13689 D7 -3.13669 -0.00031 -0.00046 -0.01442 -0.01491 3.13159 D8 -0.00032 -0.00007 -0.00055 -0.01218 -0.01274 -0.01306 D9 1.31380 0.00038 -0.00078 -0.00084 -0.00167 1.31212 D10 -2.83480 0.00101 -0.00111 0.00952 0.00828 -2.82653 D11 -0.83082 0.00145 -0.00098 0.00097 0.00008 -0.83073 D12 -1.83953 0.00033 0.00028 0.01807 0.01840 -1.82113 D13 0.29505 0.00096 -0.00006 0.02844 0.02835 0.32340 D14 2.29904 0.00140 0.00007 0.01989 0.02016 2.31920 D15 0.00504 -0.00002 0.00008 -0.00071 -0.00065 0.00439 D16 3.14078 0.00033 0.00008 0.00663 0.00670 -3.13570 D17 -3.13562 -0.00070 0.00096 0.01470 0.01562 -3.12000 D18 0.00012 -0.00035 0.00095 0.02203 0.02297 0.02309 D19 -1.66319 -0.00114 0.00070 0.02857 0.02923 -1.63396 D20 2.57009 -0.00024 0.00011 0.03143 0.03149 2.60158 D21 0.47605 -0.00036 0.00093 0.03182 0.03287 0.50892 D22 1.47744 -0.00045 -0.00021 0.01275 0.01258 1.49002 D23 -0.57246 0.00046 -0.00080 0.01562 0.01484 -0.55762 D24 -2.66650 0.00034 0.00002 0.01600 0.01622 -2.65028 D25 -0.00492 -0.00016 0.00028 0.00393 0.00421 -0.00071 D26 3.13461 0.00017 0.00010 0.00698 0.00709 -3.14149 D27 -3.14065 -0.00051 0.00029 -0.00343 -0.00315 3.13938 D28 -0.00112 -0.00018 0.00010 -0.00037 -0.00028 -0.00140 D29 -0.00115 0.00008 -0.00020 -0.00284 -0.00303 -0.00418 D30 -3.13606 0.00013 -0.00027 -0.00301 -0.00328 -3.13934 D31 -3.14068 -0.00025 -0.00001 -0.00590 -0.00590 3.13660 D32 0.00759 -0.00020 -0.00009 -0.00606 -0.00615 0.00144 D33 0.00705 0.00017 -0.00025 -0.00144 -0.00169 0.00536 D34 -3.12931 -0.00006 -0.00016 -0.00369 -0.00386 -3.13318 D35 -3.14124 0.00013 -0.00018 -0.00128 -0.00145 3.14050 D36 0.00558 -0.00011 -0.00008 -0.00353 -0.00362 0.00196 D37 -0.17888 0.00042 -0.00124 -0.04653 -0.04807 -0.22695 D38 1.92984 -0.00536 -0.00270 -0.17806 -0.18096 1.74889 D39 2.00784 0.00079 -0.00161 -0.05365 -0.05538 1.95246 D40 -2.16662 -0.00498 -0.00307 -0.18518 -0.18827 -2.35489 D41 -2.31250 0.00148 -0.00047 -0.04681 -0.04737 -2.35988 D42 -0.20378 -0.00429 -0.00193 -0.17834 -0.18026 -0.38404 D43 1.10885 -0.00012 -0.00152 -0.01871 -0.02064 1.08822 D44 -1.05054 0.00030 -0.00130 -0.01973 -0.02125 -1.07179 D45 -3.06316 0.00000 -0.00199 -0.02695 -0.02907 -3.09223 D46 -0.57777 -0.00144 0.00192 0.03518 0.03781 -0.53996 D47 -2.53426 -0.00179 -0.00093 0.09344 0.09040 -2.44385 Item Value Threshold Converged? Maximum Force 0.006264 0.000450 NO RMS Force 0.002055 0.000300 NO Maximum Displacement 0.278633 0.001800 NO RMS Displacement 0.043318 0.001200 NO Predicted change in Energy=-1.985133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.425891 0.692775 0.033211 2 6 0 -4.024756 0.652853 0.033394 3 6 0 -3.303702 1.859692 -0.015588 4 6 0 -3.974543 3.080579 -0.058442 5 6 0 -5.374092 3.114405 -0.053886 6 6 0 -6.096492 1.922505 -0.011384 7 1 0 -2.212868 1.838382 -0.021421 8 1 0 -3.409343 4.013215 -0.096428 9 1 0 -5.895665 4.070786 -0.089600 10 1 0 -7.187297 1.946926 -0.015731 11 6 0 -3.286516 -0.631139 0.106250 12 1 0 -3.030806 -0.884817 1.144068 13 1 0 -2.324534 -0.547454 -0.435689 14 6 0 -6.209764 -0.583038 0.091709 15 1 0 -6.191188 -1.012193 1.106198 16 1 0 -7.258739 -0.445859 -0.230715 17 8 0 -5.737683 -1.556478 -0.840473 18 16 0 -4.143611 -2.093854 -0.617733 19 8 0 -3.505386 -2.232786 -1.936752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401703 0.000000 3 C 2.422347 1.406691 0.000000 4 C 2.795786 2.429981 1.393710 0.000000 5 C 2.423750 2.808481 2.421216 1.399965 0.000000 6 C 1.401403 2.430249 2.793499 2.417853 1.394379 7 H 3.411586 2.165970 1.091058 2.155904 3.409198 8 H 3.886978 3.418716 2.157627 1.091194 2.160997 9 H 3.412731 3.898422 3.407740 2.161525 1.089944 10 H 2.162832 3.417412 3.884575 3.407166 2.156890 11 C 2.516944 1.482883 2.493869 3.778539 4.291005 12 H 3.075587 2.141486 2.991924 4.249828 4.787470 13 H 3.372900 2.133432 2.632415 4.003432 4.780669 14 C 1.498525 2.510993 3.797847 4.294281 3.793499 15 H 2.154970 2.935424 4.224181 4.797987 4.363743 16 H 2.173816 3.425722 4.583031 4.821969 4.032201 17 O 2.433039 2.928977 4.274918 5.022204 4.750586 18 S 3.135805 2.825330 4.086387 5.207316 5.381261 19 O 4.015968 3.532440 4.525476 5.655086 5.969062 6 7 8 9 10 6 C 0.000000 7 H 3.884548 0.000000 8 H 3.405740 2.483359 0.000000 9 H 2.159064 4.307119 2.486999 0.000000 10 H 1.091087 4.975617 4.306855 2.486876 0.000000 11 C 3.798802 2.695841 4.650396 5.380903 4.677327 12 H 4.314459 3.072979 5.066837 5.855541 5.161426 13 H 4.528620 2.424108 4.700171 5.848154 5.481311 14 C 2.510221 4.674533 5.385471 4.667935 2.714375 15 H 3.141721 5.022384 5.868534 5.230100 3.317731 16 H 2.647277 5.542777 5.892302 4.719954 2.403486 17 O 3.594365 4.961879 6.082454 5.679337 3.880132 18 S 4.506944 4.421068 6.173103 6.430506 5.094540 19 O 5.261874 4.681186 6.512184 6.990024 5.892095 11 12 13 14 15 11 C 0.000000 12 H 1.098548 0.000000 13 H 1.107299 1.763028 0.000000 14 C 2.923680 3.362188 3.921024 0.000000 15 H 3.095516 3.163175 4.188606 1.101684 0.000000 16 H 3.990793 4.467453 4.939506 1.105949 1.802147 17 O 2.785813 3.422969 3.582118 1.428079 2.071580 18 S 1.843447 2.409159 2.394480 2.656099 2.886954 19 O 2.605193 3.396130 2.547145 3.761646 4.238269 16 17 18 19 16 H 0.000000 17 O 1.979619 0.000000 18 S 3.545376 1.696895 0.000000 19 O 4.493476 2.577279 1.471885 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.787482 0.761538 0.176432 2 6 0 0.572483 -0.617272 0.308461 3 6 0 1.646329 -1.502233 0.102356 4 6 0 2.910066 -1.013482 -0.224015 5 6 0 3.119857 0.364916 -0.350140 6 6 0 2.059455 1.248700 -0.153250 7 1 0 1.487287 -2.577436 0.197497 8 1 0 3.738896 -1.705262 -0.382712 9 1 0 4.108895 0.743760 -0.607553 10 1 0 2.219539 2.322793 -0.258925 11 6 0 -0.755288 -1.161860 0.681808 12 1 0 -0.832460 -1.313234 1.767136 13 1 0 -0.900212 -2.158414 0.221385 14 6 0 -0.343713 1.718853 0.398970 15 1 0 -0.566308 1.824942 1.472704 16 1 0 -0.141034 2.715658 -0.035109 17 8 0 -1.531297 1.330053 -0.292324 18 16 0 -2.211225 -0.155480 0.166305 19 8 0 -2.683080 -0.850065 -1.042557 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1652938 0.7145870 0.5831844 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 341.0000773457 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002996 0.002549 -0.004062 Ang= -0.65 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) = -0.700334992027E-01 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000883936 0.000119652 0.000383444 2 6 0.001788118 0.000762639 -0.000171658 3 6 0.001948897 0.000473153 -0.000406226 4 6 0.000694884 0.001231361 0.000072032 5 6 -0.000693369 0.001283062 -0.000074967 6 6 -0.001335526 0.001180150 -0.000356697 7 1 -0.001113087 0.000256101 -0.000142952 8 1 -0.000337558 -0.000874840 -0.000002926 9 1 0.000250258 -0.000761919 0.000068231 10 1 0.000801550 0.000185527 -0.000158063 11 6 -0.003662723 -0.002711221 0.000185357 12 1 0.000502920 0.000257815 0.003803959 13 1 0.003498209 0.000170625 -0.000531245 14 6 -0.000543958 -0.000030530 -0.002413818 15 1 -0.001185598 -0.001615307 0.003100074 16 1 -0.003195290 -0.000367267 -0.000557228 17 8 -0.001132488 0.001477737 0.001850725 18 16 0.010963577 0.000579323 -0.010438525 19 8 -0.006364880 -0.001616062 0.005790485 ------------------------------------------------------------------- Cartesian Forces: Max 0.010963577 RMS 0.002686936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007796442 RMS 0.001592731 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= -2.14D-03 DEPred=-1.99D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 2.4000D+00 1.1349D+00 Trust test= 1.08D+00 RLast= 3.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00427 0.00947 0.01135 0.01514 0.01929 Eigenvalues --- 0.02151 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02157 0.03818 0.04243 0.06090 0.06348 Eigenvalues --- 0.07094 0.09548 0.10755 0.11966 0.11999 Eigenvalues --- 0.14028 0.15633 0.16000 0.16001 0.16007 Eigenvalues --- 0.16017 0.22000 0.22238 0.22689 0.23893 Eigenvalues --- 0.24667 0.24831 0.27368 0.28990 0.32880 Eigenvalues --- 0.33450 0.33712 0.33721 0.33730 0.35782 Eigenvalues --- 0.37229 0.37257 0.37260 0.39384 0.41882 Eigenvalues --- 0.42229 0.46321 0.46432 0.46488 0.47614 Eigenvalues --- 0.78425 RFO step: Lambda=-1.87332830D-03 EMin= 4.27274315D-03 Quartic linear search produced a step of 0.24900. Iteration 1 RMS(Cart)= 0.04657529 RMS(Int)= 0.00182884 Iteration 2 RMS(Cart)= 0.00196527 RMS(Int)= 0.00039190 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00039190 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64884 0.00359 -0.00003 0.00858 0.00866 2.65750 R2 2.64827 0.00176 0.00062 0.00465 0.00522 2.65349 R3 2.83180 0.00240 -0.00471 0.00973 0.00539 2.83719 R4 2.65826 0.00134 0.00053 0.00391 0.00435 2.66261 R5 2.80224 0.00277 -0.00360 0.00790 0.00418 2.80642 R6 2.63373 0.00052 0.00059 0.00141 0.00205 2.63578 R7 2.06180 -0.00112 -0.00080 -0.00490 -0.00570 2.05610 R8 2.64555 0.00061 -0.00030 0.00028 0.00012 2.64567 R9 2.06206 -0.00092 -0.00077 -0.00409 -0.00485 2.05720 R10 2.63499 0.00044 0.00042 0.00125 0.00175 2.63675 R11 2.05970 -0.00079 -0.00072 -0.00357 -0.00430 2.05540 R12 2.06186 -0.00080 -0.00076 -0.00365 -0.00440 2.05745 R13 2.07595 0.00365 0.00175 0.01313 0.01488 2.09083 R14 2.09249 0.00331 0.00270 0.01277 0.01547 2.10796 R15 3.48361 0.00102 -0.00353 -0.00429 -0.00809 3.47552 R16 2.08188 0.00346 0.00165 0.01214 0.01379 2.09567 R17 2.08994 0.00315 0.00227 0.01189 0.01416 2.10410 R18 2.69868 0.00015 -0.00028 0.00001 -0.00026 2.69842 R19 3.20667 0.00358 0.00180 0.01481 0.01646 3.22313 R20 2.78146 -0.00780 0.00253 -0.01377 -0.01124 2.77022 A1 2.09824 -0.00059 -0.00049 -0.00366 -0.00417 2.09406 A2 2.09282 -0.00003 0.00120 0.00186 0.00256 2.09537 A3 2.09210 0.00061 -0.00071 0.00186 0.00163 2.09373 A4 2.08053 -0.00060 0.00045 -0.00047 0.00017 2.08070 A5 2.12035 0.00108 -0.00089 -0.00184 -0.00371 2.11664 A6 2.08218 -0.00048 0.00041 0.00237 0.00353 2.08570 A7 2.10121 0.00032 -0.00020 0.00099 0.00060 2.10181 A8 2.08968 0.00009 0.00030 0.00181 0.00220 2.09188 A9 2.09230 -0.00041 -0.00009 -0.00281 -0.00281 2.08948 A10 2.09700 0.00037 -0.00009 0.00039 0.00033 2.09734 A11 2.09493 -0.00036 0.00022 -0.00135 -0.00115 2.09378 A12 2.09125 -0.00002 -0.00013 0.00096 0.00080 2.09205 A13 2.09136 0.00020 0.00019 0.00036 0.00062 2.09198 A14 2.09380 0.00005 -0.00022 0.00093 0.00067 2.09447 A15 2.09801 -0.00025 0.00003 -0.00129 -0.00130 2.09671 A16 2.09802 0.00029 0.00015 0.00239 0.00243 2.10045 A17 2.09228 0.00007 0.00027 0.00077 0.00110 2.09337 A18 2.09289 -0.00036 -0.00043 -0.00316 -0.00353 2.08936 A19 1.94147 0.00006 -0.00295 -0.00545 -0.00822 1.93326 A20 1.92093 -0.00044 -0.00007 0.00502 0.00566 1.92659 A21 2.02226 -0.00083 0.00033 -0.01169 -0.01286 2.00940 A22 1.85209 -0.00035 0.00105 -0.00402 -0.00318 1.84891 A23 1.87132 0.00122 0.00228 0.01065 0.01340 1.88472 A24 1.84593 0.00040 -0.00040 0.00657 0.00656 1.85249 A25 1.93775 0.00061 0.00116 0.00870 0.00982 1.94757 A26 1.95969 0.00154 -0.00083 0.01048 0.00991 1.96960 A27 1.96269 -0.00185 -0.00210 -0.01116 -0.01383 1.94885 A28 1.91004 -0.00103 0.00171 -0.00815 -0.00653 1.90350 A29 1.90708 0.00008 0.00017 0.00002 0.00040 1.90748 A30 1.78011 0.00060 -0.00012 -0.00109 -0.00098 1.77914 A31 2.02720 0.00327 0.00457 0.03294 0.03630 2.06350 A32 1.81012 -0.00070 -0.00230 -0.00301 -0.00766 1.80246 A33 1.79798 0.00573 0.00035 0.05503 0.05560 1.85359 A34 1.89610 -0.00142 -0.02938 -0.01041 -0.03969 1.85641 D1 -0.00322 0.00030 -0.00102 0.00326 0.00228 -0.00094 D2 3.12079 0.00087 -0.00516 0.00713 0.00199 3.12278 D3 -3.13644 0.00017 0.00400 -0.00403 0.00004 -3.13640 D4 -0.01244 0.00073 -0.00014 -0.00016 -0.00024 -0.01268 D5 -0.00164 -0.00034 0.00131 -0.00585 -0.00455 -0.00619 D6 3.13689 -0.00021 0.00185 -0.00694 -0.00509 3.13180 D7 3.13159 -0.00020 -0.00371 0.00144 -0.00231 3.12927 D8 -0.01306 -0.00007 -0.00317 0.00035 -0.00285 -0.01591 D9 1.31212 0.00022 -0.00042 -0.00503 -0.00561 1.30651 D10 -2.82653 0.00045 0.00206 -0.00164 0.00049 -2.82604 D11 -0.83073 0.00101 0.00002 -0.00341 -0.00331 -0.83404 D12 -1.82113 0.00009 0.00458 -0.01226 -0.00782 -1.82895 D13 0.32340 0.00032 0.00706 -0.00887 -0.00172 0.32168 D14 2.31920 0.00087 0.00502 -0.01065 -0.00551 2.31369 D15 0.00439 -0.00006 -0.00016 0.00158 0.00138 0.00577 D16 -3.13570 0.00015 0.00167 0.00416 0.00581 -3.12989 D17 -3.12000 -0.00063 0.00389 -0.00216 0.00173 -3.11827 D18 0.02309 -0.00042 0.00572 0.00042 0.00616 0.02925 D19 -1.63396 -0.00060 0.00728 0.06206 0.06961 -1.56435 D20 2.60158 0.00007 0.00784 0.06723 0.07504 2.67661 D21 0.50892 0.00047 0.00819 0.06292 0.07113 0.58005 D22 1.49002 -0.00003 0.00313 0.06591 0.06930 1.55932 D23 -0.55762 0.00064 0.00369 0.07107 0.07472 -0.48290 D24 -2.65028 0.00103 0.00404 0.06677 0.07081 -2.57947 D25 -0.00071 -0.00016 0.00105 -0.00385 -0.00279 -0.00350 D26 -3.14149 0.00005 0.00176 0.00048 0.00226 -3.13924 D27 3.13938 -0.00037 -0.00078 -0.00643 -0.00721 3.13217 D28 -0.00140 -0.00015 -0.00007 -0.00210 -0.00216 -0.00356 D29 -0.00418 0.00012 -0.00076 0.00127 0.00053 -0.00366 D30 -3.13934 0.00013 -0.00082 0.00280 0.00198 -3.13736 D31 3.13660 -0.00009 -0.00147 -0.00306 -0.00452 3.13208 D32 0.00144 -0.00008 -0.00153 -0.00153 -0.00306 -0.00162 D33 0.00536 0.00012 -0.00042 0.00357 0.00315 0.00850 D34 -3.13318 0.00000 -0.00096 0.00466 0.00368 -3.12950 D35 3.14050 0.00012 -0.00036 0.00205 0.00170 -3.14099 D36 0.00196 -0.00001 -0.00090 0.00313 0.00223 0.00419 D37 -0.22695 -0.00180 -0.01197 -0.10004 -0.11118 -0.33813 D38 1.74889 -0.00151 -0.04506 -0.09238 -0.13721 1.61167 D39 1.95246 -0.00133 -0.01379 -0.10702 -0.12050 1.83196 D40 -2.35489 -0.00104 -0.04688 -0.09936 -0.14653 -2.50142 D41 -2.35988 -0.00101 -0.01180 -0.10393 -0.11508 -2.47496 D42 -0.38404 -0.00072 -0.04488 -0.09627 -0.14112 -0.52516 D43 1.08822 -0.00136 -0.00514 -0.04645 -0.05201 1.03620 D44 -1.07179 -0.00092 -0.00529 -0.04989 -0.05531 -1.12710 D45 -3.09223 -0.00008 -0.00724 -0.04013 -0.04759 -3.13981 D46 -0.53996 0.00113 0.00942 0.08407 0.09421 -0.44575 D47 -2.44385 -0.00445 0.02251 0.02768 0.05038 -2.39347 Item Value Threshold Converged? Maximum Force 0.007796 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.207987 0.001800 NO RMS Displacement 0.046346 0.001200 NO Predicted change in Energy=-1.185141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.423982 0.684235 0.043799 2 6 0 -4.018203 0.646478 0.044877 3 6 0 -3.297708 1.855643 -0.018943 4 6 0 -3.970089 3.076362 -0.075527 5 6 0 -5.369726 3.109434 -0.073562 6 6 0 -6.092746 1.917305 -0.019239 7 1 0 -2.209862 1.838032 -0.029771 8 1 0 -3.405941 4.005988 -0.126876 9 1 0 -5.891331 4.062657 -0.121749 10 1 0 -7.181096 1.945335 -0.029258 11 6 0 -3.281570 -0.639925 0.134527 12 1 0 -3.091611 -0.910467 1.190412 13 1 0 -2.277831 -0.547018 -0.343153 14 6 0 -6.210561 -0.592449 0.117957 15 1 0 -6.194111 -1.023059 1.139788 16 1 0 -7.268154 -0.468213 -0.207333 17 8 0 -5.727961 -1.563580 -0.811030 18 16 0 -4.104499 -2.069533 -0.678826 19 8 0 -3.575894 -2.122724 -2.045107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406286 0.000000 3 C 2.428410 1.408995 0.000000 4 C 2.801841 2.433340 1.394794 0.000000 5 C 2.428644 2.811902 2.422443 1.400029 0.000000 6 C 1.404165 2.433688 2.795717 2.419142 1.395307 7 H 3.415732 2.166903 1.088042 2.152662 3.406335 8 H 3.890457 3.419162 2.155770 1.088625 2.159421 9 H 3.414610 3.899571 3.407105 2.160113 1.087671 10 H 2.164061 3.420002 3.884437 3.404692 2.153637 11 C 2.520230 1.485092 2.500335 3.785363 4.296672 12 H 3.049221 2.143572 3.025951 4.274240 4.790307 13 H 3.400586 2.145669 2.630217 4.008022 4.796054 14 C 1.501375 2.519269 3.807441 4.303175 3.801003 15 H 2.170056 2.953093 4.244848 4.819597 4.385126 16 H 2.189104 3.445044 4.604372 4.843410 4.052344 17 O 2.424007 2.922364 4.269030 5.015988 4.744392 18 S 3.137907 2.812100 4.061202 5.182882 5.365524 19 O 3.957016 3.497449 4.473269 5.573610 5.871993 6 7 8 9 10 6 C 0.000000 7 H 3.883707 0.000000 8 H 3.404864 2.477916 0.000000 9 H 2.157223 4.302399 2.486041 0.000000 10 H 1.088757 4.972391 4.302047 2.480948 0.000000 11 C 3.803390 2.704778 4.654923 5.384312 4.681527 12 H 4.297250 3.133779 5.099566 5.855951 5.134889 13 H 4.553173 2.406510 4.695665 5.861358 5.509298 14 C 2.516261 4.683444 5.391795 4.672192 2.721021 15 H 3.162177 5.042613 5.888093 5.248587 3.339487 16 H 2.666020 5.562069 5.911145 4.736217 2.421674 17 O 3.588393 4.955638 6.072885 5.670657 3.877532 18 S 4.503671 4.390897 6.140406 6.411463 5.099662 19 O 5.173057 4.649216 6.424142 6.878917 5.797433 11 12 13 14 15 11 C 0.000000 12 H 1.106422 0.000000 13 H 1.115483 1.773740 0.000000 14 C 2.929423 3.313479 3.959931 0.000000 15 H 3.104873 3.104955 4.214615 1.108979 0.000000 16 H 4.004898 4.426375 4.992793 1.113441 1.810016 17 O 2.780656 3.373821 3.627080 1.427941 2.077294 18 S 1.839166 2.421451 2.401550 2.692979 2.961240 19 O 2.652569 3.488936 2.657906 3.736583 4.267069 16 17 18 19 16 H 0.000000 17 O 1.984055 0.000000 18 S 3.577044 1.705607 0.000000 19 O 4.443827 2.543026 1.465938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775518 0.770807 0.190086 2 6 0 0.565558 -0.611607 0.340052 3 6 0 1.638566 -1.497997 0.120436 4 6 0 2.896163 -1.010401 -0.234743 5 6 0 3.101429 0.366836 -0.380227 6 6 0 2.043366 1.252611 -0.173380 7 1 0 1.485012 -2.570266 0.222890 8 1 0 3.719387 -1.702131 -0.404786 9 1 0 4.082216 0.743894 -0.661138 10 1 0 2.202895 2.322357 -0.298224 11 6 0 -0.757110 -1.150917 0.746491 12 1 0 -0.830193 -1.221682 1.848227 13 1 0 -0.887178 -2.190500 0.363539 14 6 0 -0.352848 1.732719 0.425973 15 1 0 -0.566915 1.853260 1.507398 16 1 0 -0.167305 2.735063 -0.021946 17 8 0 -1.543545 1.323901 -0.247914 18 16 0 -2.208787 -0.197686 0.141084 19 8 0 -2.601602 -0.813816 -1.129765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1225780 0.7203082 0.5907779 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 341.0005606996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000835 0.001668 -0.001974 Ang= -0.31 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) = -0.714462688226E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034660 0.001631702 0.001430128 2 6 -0.000164976 0.001604811 -0.000442998 3 6 -0.001315101 -0.001266944 -0.000585989 4 6 0.000071942 -0.000794532 -0.000144415 5 6 -0.000092907 -0.000692962 -0.000066623 6 6 0.001266918 -0.001005653 -0.000130097 7 1 0.000214911 -0.000108809 0.000061449 8 1 0.000259238 0.000230593 0.000111443 9 1 -0.000239588 0.000263005 0.000036714 10 1 -0.000285579 -0.000182175 -0.000061456 11 6 0.000516524 -0.001400530 -0.000546816 12 1 -0.000710813 0.000190890 -0.000340918 13 1 -0.000954912 -0.000052056 0.001723440 14 6 0.000745227 -0.000350918 -0.002083462 15 1 -0.000293175 0.000309549 -0.000764676 16 1 0.000983738 -0.000044033 0.000447037 17 8 -0.000623987 -0.000446086 0.003723831 18 16 0.002344548 0.002193956 -0.006784385 19 8 -0.001687347 -0.000079811 0.004417792 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784385 RMS 0.001466587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004723008 RMS 0.000721795 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.41D-03 DEPred=-1.19D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.4000D+00 1.1992D+00 Trust test= 1.19D+00 RLast= 4.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00953 0.01118 0.01517 0.01882 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02159 0.03869 0.04494 0.06124 0.06349 Eigenvalues --- 0.07044 0.09566 0.10729 0.11852 0.12047 Eigenvalues --- 0.14032 0.15664 0.16000 0.16000 0.16010 Eigenvalues --- 0.16061 0.21999 0.22319 0.22714 0.23652 Eigenvalues --- 0.24610 0.24698 0.27502 0.29150 0.33007 Eigenvalues --- 0.33712 0.33712 0.33724 0.33750 0.36862 Eigenvalues --- 0.37229 0.37256 0.37414 0.39638 0.42210 Eigenvalues --- 0.43354 0.46282 0.46434 0.46556 0.52354 Eigenvalues --- 0.76468 RFO step: Lambda=-1.10847680D-03 EMin= 2.62736613D-03 Quartic linear search produced a step of 0.57075. Iteration 1 RMS(Cart)= 0.07672909 RMS(Int)= 0.00420152 Iteration 2 RMS(Cart)= 0.00475467 RMS(Int)= 0.00124278 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00124275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65750 -0.00120 0.00494 -0.00579 -0.00063 2.65686 R2 2.65349 -0.00181 0.00298 -0.00557 -0.00275 2.65074 R3 2.83719 -0.00063 0.00307 -0.00879 -0.00465 2.83253 R4 2.66261 -0.00202 0.00248 -0.00604 -0.00382 2.65880 R5 2.80642 -0.00002 0.00238 -0.01105 -0.00907 2.79734 R6 2.63578 -0.00056 0.00117 -0.00084 0.00049 2.63627 R7 2.05610 0.00022 -0.00325 -0.00021 -0.00346 2.05264 R8 2.64567 0.00008 0.00007 0.00095 0.00144 2.64711 R9 2.05720 0.00033 -0.00277 0.00027 -0.00250 2.05470 R10 2.63675 -0.00055 0.00100 -0.00067 0.00060 2.63734 R11 2.05540 0.00034 -0.00245 0.00032 -0.00213 2.05327 R12 2.05745 0.00028 -0.00251 0.00013 -0.00239 2.05507 R13 2.09083 -0.00049 0.00849 0.00058 0.00907 2.09990 R14 2.10796 -0.00160 0.00883 -0.00316 0.00567 2.11362 R15 3.47552 -0.00111 -0.00462 -0.00485 -0.01037 3.46515 R16 2.09567 -0.00083 0.00787 -0.00027 0.00760 2.10327 R17 2.10410 -0.00107 0.00808 -0.00131 0.00677 2.11087 R18 2.69842 -0.00187 -0.00015 -0.00420 -0.00399 2.69443 R19 3.22313 -0.00069 0.00940 -0.00044 0.00853 3.23166 R20 2.77022 -0.00472 -0.00641 -0.01019 -0.01660 2.75362 A1 2.09406 0.00044 -0.00238 0.00177 -0.00063 2.09343 A2 2.09537 -0.00053 0.00146 -0.00661 -0.00678 2.08859 A3 2.09373 0.00008 0.00093 0.00489 0.00741 2.10115 A4 2.08070 0.00023 0.00010 0.00291 0.00364 2.08434 A5 2.11664 0.00012 -0.00212 -0.00762 -0.01283 2.10381 A6 2.08570 -0.00035 0.00201 0.00491 0.00932 2.09502 A7 2.10181 -0.00005 0.00034 -0.00240 -0.00264 2.09916 A8 2.09188 -0.00009 0.00126 0.00042 0.00197 2.09385 A9 2.08948 0.00014 -0.00161 0.00199 0.00067 2.09015 A10 2.09734 -0.00017 0.00019 -0.00009 0.00022 2.09756 A11 2.09378 -0.00002 -0.00066 -0.00079 -0.00150 2.09228 A12 2.09205 0.00019 0.00046 0.00088 0.00128 2.09333 A13 2.09198 -0.00029 0.00035 -0.00030 0.00027 2.09225 A14 2.09447 0.00023 0.00038 0.00083 0.00111 2.09558 A15 2.09671 0.00006 -0.00074 -0.00053 -0.00138 2.09533 A16 2.10045 -0.00017 0.00139 -0.00192 -0.00091 2.09953 A17 2.09337 -0.00011 0.00063 -0.00055 0.00026 2.09364 A18 2.08936 0.00027 -0.00201 0.00247 0.00065 2.09000 A19 1.93326 0.00000 -0.00469 0.00228 -0.00167 1.93158 A20 1.92659 -0.00022 0.00323 -0.00001 0.00529 1.93187 A21 2.00940 -0.00002 -0.00734 -0.01297 -0.02504 1.98436 A22 1.84891 -0.00016 -0.00181 -0.00196 -0.00437 1.84454 A23 1.88472 0.00013 0.00765 0.00301 0.01180 1.89652 A24 1.85249 0.00027 0.00374 0.01074 0.01611 1.86861 A25 1.94757 -0.00023 0.00560 -0.00254 0.00303 1.95060 A26 1.96960 0.00003 0.00566 0.00118 0.00770 1.97730 A27 1.94885 0.00055 -0.00790 0.00507 -0.00467 1.94418 A28 1.90350 -0.00011 -0.00373 -0.00409 -0.00798 1.89552 A29 1.90748 -0.00010 0.00023 0.00067 0.00140 1.90888 A30 1.77914 -0.00015 -0.00056 -0.00019 0.00001 1.77915 A31 2.06350 0.00052 0.02072 0.01678 0.03285 2.09635 A32 1.80246 -0.00040 -0.00437 -0.00545 -0.01712 1.78533 A33 1.85359 0.00091 0.03174 0.01167 0.04504 1.89862 A34 1.85641 0.00070 -0.02265 0.01101 -0.01046 1.84595 D1 -0.00094 0.00009 0.00130 0.00015 0.00143 0.00049 D2 3.12278 0.00012 0.00114 0.01324 0.01443 3.13721 D3 -3.13640 0.00000 0.00002 -0.01000 -0.01005 3.13673 D4 -0.01268 0.00003 -0.00014 0.00309 0.00295 -0.00973 D5 -0.00619 -0.00007 -0.00260 -0.00295 -0.00558 -0.01177 D6 3.13180 -0.00007 -0.00290 -0.00413 -0.00707 3.12474 D7 3.12927 0.00002 -0.00132 0.00715 0.00593 3.13521 D8 -0.01591 0.00001 -0.00163 0.00597 0.00444 -0.01147 D9 1.30651 0.00011 -0.00320 -0.01723 -0.02070 1.28581 D10 -2.82604 -0.00019 0.00028 -0.02367 -0.02313 -2.84917 D11 -0.83404 0.00000 -0.00189 -0.01994 -0.02132 -0.85536 D12 -1.82895 0.00002 -0.00446 -0.02737 -0.03220 -1.86115 D13 0.32168 -0.00028 -0.00098 -0.03382 -0.03463 0.28705 D14 2.31369 -0.00009 -0.00315 -0.03008 -0.03282 2.28086 D15 0.00577 -0.00005 0.00079 0.00298 0.00382 0.00959 D16 -3.12989 -0.00006 0.00331 0.00154 0.00491 -3.12498 D17 -3.11827 -0.00008 0.00099 -0.00975 -0.00888 -3.12715 D18 0.02925 -0.00009 0.00351 -0.01119 -0.00779 0.02146 D19 -1.56435 0.00031 0.03973 0.07877 0.11901 -1.44534 D20 2.67661 0.00065 0.04283 0.07979 0.12217 2.79878 D21 0.58005 0.00047 0.04060 0.07484 0.11477 0.69481 D22 1.55932 0.00034 0.03955 0.09188 0.13203 1.69135 D23 -0.48290 0.00068 0.04265 0.09290 0.13519 -0.34771 D24 -2.57947 0.00050 0.04042 0.08796 0.12779 -2.45168 D25 -0.00350 -0.00001 -0.00159 -0.00332 -0.00496 -0.00846 D26 -3.13924 -0.00006 0.00129 -0.00481 -0.00354 3.14041 D27 3.13217 0.00000 -0.00412 -0.00189 -0.00604 3.12613 D28 -0.00356 -0.00005 -0.00123 -0.00338 -0.00463 -0.00819 D29 -0.00366 0.00004 0.00030 0.00051 0.00082 -0.00284 D30 -3.13736 -0.00001 0.00113 0.00014 0.00130 -3.13605 D31 3.13208 0.00008 -0.00258 0.00200 -0.00061 3.13147 D32 -0.00162 0.00003 -0.00175 0.00162 -0.00012 -0.00174 D33 0.00850 0.00000 0.00180 0.00262 0.00446 0.01296 D34 -3.12950 0.00001 0.00210 0.00380 0.00595 -3.12355 D35 -3.14099 0.00005 0.00097 0.00300 0.00398 -3.13701 D36 0.00419 0.00006 0.00127 0.00418 0.00547 0.00966 D37 -0.33813 -0.00105 -0.06346 -0.12102 -0.18225 -0.52038 D38 1.61167 -0.00011 -0.07831 -0.10675 -0.18459 1.42708 D39 1.83196 -0.00096 -0.06878 -0.12490 -0.19301 1.63895 D40 -2.50142 -0.00001 -0.08363 -0.11063 -0.19536 -2.69678 D41 -2.47496 -0.00096 -0.06568 -0.12064 -0.18461 -2.65957 D42 -0.52516 -0.00001 -0.08054 -0.10638 -0.18696 -0.71211 D43 1.03620 -0.00050 -0.02969 -0.05234 -0.08324 0.95296 D44 -1.12710 -0.00053 -0.03157 -0.05307 -0.08489 -1.21199 D45 -3.13981 -0.00029 -0.02716 -0.04861 -0.07642 3.06695 D46 -0.44575 0.00125 0.05377 0.11278 0.16693 -0.27881 D47 -2.39347 0.00015 0.02875 0.09803 0.12805 -2.26543 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.428254 0.001800 NO RMS Displacement 0.076854 0.001200 NO Predicted change in Energy=-8.282339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.418913 0.673963 0.066285 2 6 0 -4.013448 0.637038 0.068231 3 6 0 -3.290271 1.840156 -0.027154 4 6 0 -3.962215 3.059825 -0.111293 5 6 0 -5.362595 3.093799 -0.111561 6 6 0 -6.086901 1.903579 -0.030825 7 1 0 -2.204337 1.820764 -0.042051 8 1 0 -3.396931 3.985806 -0.183664 9 1 0 -5.884069 4.044395 -0.182362 10 1 0 -7.173906 1.931168 -0.048183 11 6 0 -3.295036 -0.652766 0.175693 12 1 0 -3.217565 -0.971360 1.237441 13 1 0 -2.241917 -0.549879 -0.186737 14 6 0 -6.194815 -0.604974 0.161340 15 1 0 -6.159208 -1.033891 1.187759 16 1 0 -7.264181 -0.496449 -0.142662 17 8 0 -5.719527 -1.572262 -0.772174 18 16 0 -4.066016 -2.008311 -0.788909 19 8 0 -3.641024 -1.896102 -2.178187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405951 0.000000 3 C 2.428962 1.406975 0.000000 4 C 2.801043 2.429970 1.395056 0.000000 5 C 2.427016 2.808593 2.423483 1.400792 0.000000 6 C 1.402709 2.431696 2.797351 2.420262 1.395622 7 H 3.414731 2.164776 1.086210 2.151791 3.405883 8 H 3.888340 3.414351 2.153992 1.087301 2.159794 9 H 3.411452 3.895138 3.407425 2.160545 1.086546 10 H 2.161866 3.417136 3.884758 3.404821 2.153271 11 C 2.506598 1.480290 2.501166 3.782965 4.288830 12 H 2.987411 2.141827 3.083684 4.315558 4.790247 13 H 3.413959 2.147581 2.614724 3.999385 4.797986 14 C 1.498913 2.511897 3.801390 4.299952 3.801051 15 H 2.173133 2.941026 4.238746 4.824193 4.400074 16 H 2.195117 3.449135 4.611402 4.852943 4.062866 17 O 2.416384 2.915132 4.254520 4.998114 4.726091 18 S 3.123505 2.781245 3.999094 5.114288 5.307678 19 O 3.847568 3.406155 4.325459 5.379259 5.668673 6 7 8 9 10 6 C 0.000000 7 H 3.883463 0.000000 8 H 3.405138 2.475831 0.000000 9 H 2.155735 4.301703 2.487829 0.000000 10 H 1.087494 4.970799 4.301794 2.479397 0.000000 11 C 3.791050 2.712082 4.653587 5.375372 4.666098 12 H 4.255215 3.234143 5.159961 5.855244 5.072487 13 H 4.563733 2.375352 4.680438 5.862819 5.522617 14 C 2.518216 4.674344 5.387248 4.672400 2.726634 15 H 3.181023 5.030159 5.891378 5.267060 3.368789 16 H 2.675563 5.566114 5.920128 4.746109 2.431132 17 O 3.572959 4.939866 6.052513 5.649937 3.861788 18 S 4.467836 4.322669 6.061636 6.348895 5.072194 19 O 5.003105 4.521309 6.215669 6.656131 5.627270 11 12 13 14 15 11 C 0.000000 12 H 1.111221 0.000000 13 H 1.118481 1.777025 0.000000 14 C 2.900208 3.186887 3.968576 0.000000 15 H 3.061538 2.942727 4.179555 1.113002 0.000000 16 H 3.984959 4.301781 5.022741 1.117022 1.811029 17 O 2.760812 3.264881 3.671754 1.425830 2.079543 18 S 1.833676 2.429245 2.411840 2.721050 3.039435 19 O 2.684463 3.563843 2.781310 3.696247 4.291183 16 17 18 19 16 H 0.000000 17 O 1.984846 0.000000 18 S 3.596057 1.710122 0.000000 19 O 4.385163 2.530202 1.457155 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754683 0.785468 0.213363 2 6 0 0.550134 -0.592625 0.402363 3 6 0 1.609693 -1.487533 0.165611 4 6 0 2.855592 -1.010271 -0.241989 5 6 0 3.057021 0.363409 -0.428127 6 6 0 2.007002 1.256098 -0.208295 7 1 0 1.457034 -2.555282 0.293903 8 1 0 3.670257 -1.707488 -0.422081 9 1 0 4.026684 0.732661 -0.750598 10 1 0 2.160901 2.320480 -0.369691 11 6 0 -0.764431 -1.103182 0.852372 12 1 0 -0.857628 -1.026892 1.957046 13 1 0 -0.868233 -2.191154 0.614587 14 6 0 -0.372132 1.743175 0.457956 15 1 0 -0.574776 1.873030 1.544624 16 1 0 -0.202635 2.749738 0.004260 17 8 0 -1.565355 1.320926 -0.198486 18 16 0 -2.190798 -0.245709 0.082575 19 8 0 -2.427671 -0.819800 -1.235610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0598763 0.7388968 0.6096697 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 341.8977793893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005135 0.004134 -0.003495 Ang= 0.86 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) = -0.726417353513E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000916588 0.002486213 0.001204200 2 6 -0.000557385 0.003142077 -0.001180451 3 6 -0.001717043 -0.000083656 -0.000385280 4 6 -0.000997922 -0.000905366 -0.000113260 5 6 0.000934919 -0.000990422 0.000040489 6 6 0.001208308 -0.000307494 0.000056081 7 1 0.001112749 -0.000086961 0.000123169 8 1 0.000415793 0.000871769 0.000018584 9 1 -0.000345007 0.000808231 -0.000065492 10 1 -0.000964909 -0.000103029 0.000046882 11 6 0.005664012 -0.002748043 0.000831060 12 1 -0.000938880 -0.000049753 -0.002736618 13 1 -0.003166951 -0.000974277 0.002029782 14 6 -0.001335508 -0.001059399 -0.000630959 15 1 0.000372100 0.000694688 -0.002792535 16 1 0.002780386 0.000306806 0.000766626 17 8 0.000893214 -0.003556414 0.003898836 18 16 -0.004683415 0.001149103 -0.000924613 19 8 0.002242126 0.001405926 -0.000186501 ------------------------------------------------------------------- Cartesian Forces: Max 0.005664012 RMS 0.001757367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003729227 RMS 0.001013203 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= -1.20D-03 DEPred=-8.28D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 2.4000D+00 1.8537D+00 Trust test= 1.44D+00 RLast= 6.18D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00944 0.01113 0.01521 0.01865 Eigenvalues --- 0.02153 0.02154 0.02155 0.02155 0.02157 Eigenvalues --- 0.02158 0.03943 0.04286 0.06175 0.06412 Eigenvalues --- 0.07004 0.09655 0.10663 0.11703 0.12079 Eigenvalues --- 0.14694 0.15999 0.16000 0.16009 0.16023 Eigenvalues --- 0.17972 0.22000 0.22312 0.22739 0.23456 Eigenvalues --- 0.24349 0.24668 0.27429 0.29437 0.33661 Eigenvalues --- 0.33712 0.33719 0.33725 0.35280 0.37209 Eigenvalues --- 0.37230 0.37258 0.38893 0.42148 0.43112 Eigenvalues --- 0.44961 0.46343 0.46435 0.48216 0.51299 Eigenvalues --- 0.80155 RFO step: Lambda=-1.19124534D-03 EMin= 8.52930081D-04 Quartic linear search produced a step of 0.95158. Iteration 1 RMS(Cart)= 0.09780028 RMS(Int)= 0.02170695 Iteration 2 RMS(Cart)= 0.02671970 RMS(Int)= 0.00364397 Iteration 3 RMS(Cart)= 0.00054697 RMS(Int)= 0.00361202 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00361202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65686 0.00005 -0.00060 0.00301 0.00260 2.65946 R2 2.65074 -0.00070 -0.00262 -0.00019 -0.00327 2.64747 R3 2.83253 0.00104 -0.00443 0.00267 0.00086 2.83339 R4 2.65880 -0.00050 -0.00363 0.00023 -0.00411 2.65469 R5 2.79734 0.00351 -0.00864 0.00856 -0.00138 2.79596 R6 2.63627 0.00003 0.00047 0.00149 0.00243 2.63870 R7 2.05264 0.00111 -0.00330 0.00213 -0.00117 2.05147 R8 2.64711 -0.00049 0.00137 -0.00044 0.00211 2.64922 R9 2.05470 0.00096 -0.00238 0.00166 -0.00072 2.05398 R10 2.63734 -0.00011 0.00057 0.00114 0.00243 2.63977 R11 2.05327 0.00088 -0.00202 0.00143 -0.00059 2.05268 R12 2.05507 0.00096 -0.00227 0.00189 -0.00038 2.05469 R13 2.09990 -0.00267 0.00863 -0.00345 0.00518 2.10508 R14 2.11362 -0.00373 0.00539 -0.00743 -0.00204 2.11158 R15 3.46515 -0.00070 -0.00987 0.00112 -0.01146 3.45368 R16 2.10327 -0.00283 0.00723 -0.00361 0.00363 2.10690 R17 2.11087 -0.00284 0.00644 -0.00437 0.00207 2.11294 R18 2.69443 -0.00069 -0.00380 0.00076 -0.00128 2.69315 R19 3.23166 -0.00260 0.00812 -0.00486 0.00240 3.23406 R20 2.75362 0.00094 -0.01579 -0.00431 -0.02010 2.73352 A1 2.09343 0.00037 -0.00060 0.00104 0.00051 2.09395 A2 2.08859 -0.00099 -0.00645 -0.00873 -0.01992 2.06867 A3 2.10115 0.00062 0.00706 0.00772 0.01937 2.12051 A4 2.08434 -0.00021 0.00346 0.00040 0.00558 2.08992 A5 2.10381 -0.00097 -0.01221 -0.01153 -0.03238 2.07143 A6 2.09502 0.00118 0.00887 0.01116 0.02672 2.12174 A7 2.09916 -0.00007 -0.00251 -0.00188 -0.00601 2.09316 A8 2.09385 -0.00004 0.00187 0.00107 0.00375 2.09760 A9 2.09015 0.00012 0.00064 0.00080 0.00224 2.09239 A10 2.09756 0.00009 0.00021 0.00123 0.00173 2.09929 A11 2.09228 0.00005 -0.00143 0.00005 -0.00152 2.09075 A12 2.09333 -0.00015 0.00122 -0.00127 -0.00021 2.09312 A13 2.09225 0.00006 0.00025 0.00116 0.00198 2.09422 A14 2.09558 -0.00012 0.00105 -0.00117 -0.00040 2.09518 A15 2.09533 0.00006 -0.00131 0.00003 -0.00157 2.09376 A16 2.09953 -0.00024 -0.00087 -0.00191 -0.00387 2.09566 A17 2.09364 -0.00002 0.00025 0.00053 0.00133 2.09496 A18 2.09000 0.00025 0.00061 0.00139 0.00254 2.09255 A19 1.93158 0.00041 -0.00159 0.00805 0.00848 1.94007 A20 1.93187 0.00052 0.00503 0.00747 0.01800 1.94987 A21 1.98436 0.00001 -0.02383 -0.01739 -0.05416 1.93020 A22 1.84454 -0.00012 -0.00416 -0.00187 -0.00770 1.83685 A23 1.89652 -0.00079 0.01123 -0.00179 0.01149 1.90801 A24 1.86861 -0.00007 0.01533 0.00643 0.02742 1.89602 A25 1.95060 -0.00022 0.00288 -0.00495 -0.00207 1.94853 A26 1.97730 -0.00085 0.00733 0.00054 0.01013 1.98743 A27 1.94418 0.00170 -0.00444 0.01124 0.00176 1.94595 A28 1.89552 0.00043 -0.00760 -0.00123 -0.00916 1.88636 A29 1.90888 -0.00089 0.00133 -0.00927 -0.00707 1.90182 A30 1.77915 -0.00020 0.00001 0.00388 0.00625 1.78539 A31 2.09635 -0.00051 0.03126 0.01171 0.02783 2.12418 A32 1.78533 0.00074 -0.01629 -0.00591 -0.04331 1.74203 A33 1.89862 -0.00267 0.04286 -0.00273 0.04346 1.94208 A34 1.84595 0.00200 -0.00995 0.02551 0.01998 1.86593 D1 0.00049 -0.00005 0.00136 -0.00015 0.00090 0.00139 D2 3.13721 -0.00031 0.01373 0.00621 0.02017 -3.12581 D3 3.13673 -0.00006 -0.00956 0.00557 -0.00495 3.13179 D4 -0.00973 -0.00033 0.00281 0.01193 0.01431 0.00458 D5 -0.01177 0.00010 -0.00531 0.00164 -0.00378 -0.01555 D6 3.12474 0.00004 -0.00673 0.00267 -0.00425 3.12049 D7 3.13521 0.00012 0.00565 -0.00407 0.00237 3.13758 D8 -0.01147 0.00007 0.00423 -0.00304 0.00190 -0.00957 D9 1.28581 -0.00015 -0.01970 -0.02336 -0.04322 1.24259 D10 -2.84917 -0.00040 -0.02201 -0.02842 -0.04932 -2.89849 D11 -0.85536 -0.00008 -0.02029 -0.01593 -0.03386 -0.88922 D12 -1.86115 -0.00017 -0.03064 -0.01764 -0.04923 -1.91037 D13 0.28705 -0.00042 -0.03296 -0.02270 -0.05533 0.23172 D14 2.28086 -0.00010 -0.03123 -0.01021 -0.03987 2.24100 D15 0.00959 -0.00004 0.00364 -0.00126 0.00291 0.01250 D16 -3.12498 -0.00014 0.00468 -0.00077 0.00438 -3.12060 D17 -3.12715 0.00023 -0.00845 -0.00753 -0.01675 3.13928 D18 0.02146 0.00013 -0.00741 -0.00704 -0.01528 0.00618 D19 -1.44534 0.00087 0.11325 0.06595 0.17975 -1.26559 D20 2.79878 0.00045 0.11625 0.05874 0.17268 2.97146 D21 0.69481 0.00016 0.10921 0.05706 0.16240 0.85722 D22 1.69135 0.00060 0.12564 0.07232 0.19931 1.89066 D23 -0.34771 0.00018 0.12864 0.06511 0.19224 -0.15547 D24 -2.45168 -0.00012 0.12160 0.06343 0.18197 -2.26971 D25 -0.00846 0.00008 -0.00472 0.00120 -0.00386 -0.01232 D26 3.14041 -0.00004 -0.00337 -0.00048 -0.00400 3.13640 D27 3.12613 0.00018 -0.00575 0.00071 -0.00532 3.12081 D28 -0.00819 0.00005 -0.00440 -0.00097 -0.00546 -0.01365 D29 -0.00284 -0.00003 0.00078 0.00029 0.00099 -0.00185 D30 -3.13605 -0.00006 0.00124 -0.00128 0.00014 -3.13591 D31 3.13147 0.00010 -0.00058 0.00197 0.00114 3.13261 D32 -0.00174 0.00006 -0.00012 0.00040 0.00028 -0.00146 D33 0.01296 -0.00006 0.00424 -0.00171 0.00284 0.01580 D34 -3.12355 -0.00001 0.00566 -0.00273 0.00332 -3.12024 D35 -3.13701 -0.00003 0.00379 -0.00014 0.00370 -3.13331 D36 0.00966 0.00002 0.00521 -0.00117 0.00417 0.01383 D37 -0.52038 -0.00084 -0.17343 -0.11269 -0.28018 -0.80056 D38 1.42708 0.00075 -0.17565 -0.08784 -0.26262 1.16446 D39 1.63895 -0.00090 -0.18367 -0.11576 -0.29790 1.34104 D40 -2.69678 0.00069 -0.18590 -0.09091 -0.28034 -2.97712 D41 -2.65957 -0.00145 -0.17568 -0.11557 -0.28685 -2.94642 D42 -0.71211 0.00014 -0.17791 -0.09071 -0.26928 -0.98140 D43 0.95296 0.00005 -0.07921 -0.06429 -0.14664 0.80632 D44 -1.21199 -0.00021 -0.08078 -0.05913 -0.14022 -1.35221 D45 3.06695 -0.00025 -0.07272 -0.05595 -0.13008 2.93687 D46 -0.27881 0.00117 0.15885 0.11971 0.27659 -0.00223 D47 -2.26543 0.00309 0.12185 0.11586 0.23969 -2.02574 Item Value Threshold Converged? Maximum Force 0.003729 0.000450 NO RMS Force 0.001013 0.000300 NO Maximum Displacement 0.711472 0.001800 NO RMS Displacement 0.118199 0.001200 NO Predicted change in Energy=-1.297756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.410512 0.662810 0.089743 2 6 0 -4.003633 0.627922 0.096500 3 6 0 -3.276197 1.821977 -0.039622 4 6 0 -3.950639 3.038107 -0.165785 5 6 0 -5.352127 3.071846 -0.172097 6 6 0 -6.079677 1.885219 -0.054058 7 1 0 -2.190912 1.801199 -0.054945 8 1 0 -3.385544 3.961141 -0.266112 9 1 0 -5.872865 4.019468 -0.275764 10 1 0 -7.166373 1.911070 -0.079151 11 6 0 -3.326338 -0.680744 0.229755 12 1 0 -3.422096 -1.079406 1.265519 13 1 0 -2.227051 -0.597899 0.047304 14 6 0 -6.159458 -0.629139 0.224095 15 1 0 -6.077604 -1.046641 1.254649 16 1 0 -7.244670 -0.552001 -0.033883 17 8 0 -5.694322 -1.601741 -0.707978 18 16 0 -4.024708 -1.889082 -0.950227 19 8 0 -3.728151 -1.519607 -2.316957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407328 0.000000 3 C 2.432223 1.404799 0.000000 4 C 2.799743 2.424994 1.396339 0.000000 5 C 2.423928 2.804166 2.426769 1.401908 0.000000 6 C 1.400980 2.431753 2.804231 2.423723 1.396906 7 H 3.417995 2.164595 1.085591 2.153803 3.409039 8 H 3.886659 3.409380 2.153898 1.086918 2.160355 9 H 3.408008 3.890397 3.409899 2.161045 1.086232 10 H 2.160955 3.417637 3.891397 3.408615 2.155813 11 C 2.483651 1.479559 2.517676 3.791578 4.283368 12 H 2.893365 2.149362 3.184761 4.391116 4.798401 13 H 3.424268 2.159005 2.638951 4.029479 4.825066 14 C 1.499367 2.498813 3.793509 4.298788 3.808680 15 H 2.173531 2.906343 4.213311 4.819417 4.418581 16 H 2.203449 3.451600 4.624348 4.874107 4.090611 17 O 2.417664 2.911531 4.244512 4.986241 4.716640 18 S 3.084500 2.726057 3.893768 4.989792 5.194067 19 O 3.658619 3.242306 4.068994 5.044780 5.321576 6 7 8 9 10 6 C 0.000000 7 H 3.889672 0.000000 8 H 3.407752 2.477314 0.000000 9 H 2.155677 4.304213 2.488023 0.000000 10 H 1.087293 4.976732 4.304929 2.481363 0.000000 11 C 3.774334 2.744137 4.668671 5.369576 4.643144 12 H 4.194403 3.399606 5.268239 5.863474 4.977015 13 H 4.584635 2.401548 4.714359 5.892063 5.541463 14 C 2.530955 4.661948 5.385682 4.684180 2.749272 15 H 3.210689 4.993156 5.885387 5.296181 3.422352 16 H 2.701418 5.574806 5.942663 4.778984 2.464731 17 O 3.568614 4.927508 6.039153 5.640628 3.860337 18 S 4.389916 4.216931 5.924665 6.227483 5.006993 19 O 4.716273 4.302041 5.861907 6.280735 5.347775 11 12 13 14 15 11 C 0.000000 12 H 1.113960 0.000000 13 H 1.117401 1.773141 0.000000 14 C 2.833596 2.963183 3.936503 0.000000 15 H 2.958674 2.655732 4.060272 1.114922 0.000000 16 H 3.929301 4.071691 5.018486 1.118118 1.807492 17 O 2.708307 3.054592 3.687834 1.425155 2.075319 18 S 1.827610 2.434798 2.427713 2.742927 3.128189 19 O 2.711253 3.622372 2.948318 3.627828 4.301163 16 17 18 19 16 H 0.000000 17 O 1.989959 0.000000 18 S 3.604945 1.711392 0.000000 19 O 4.302860 2.541927 1.446517 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713915 0.813167 0.232875 2 6 0 0.523343 -0.556323 0.495077 3 6 0 1.569055 -1.463643 0.256922 4 6 0 2.796017 -1.001982 -0.223906 5 6 0 2.984967 0.362472 -0.484499 6 6 0 1.942509 1.266112 -0.265266 7 1 0 1.423496 -2.524053 0.438176 8 1 0 3.605139 -1.705339 -0.402792 9 1 0 3.939316 0.716715 -0.863485 10 1 0 2.084296 2.321124 -0.486742 11 6 0 -0.792077 -1.006097 1.001502 12 1 0 -0.940968 -0.699236 2.061961 13 1 0 -0.875361 -2.120387 1.003635 14 6 0 -0.424647 1.755662 0.484830 15 1 0 -0.612916 1.890850 1.575393 16 1 0 -0.284299 2.766923 0.028935 17 8 0 -1.623689 1.304906 -0.139820 18 16 0 -2.143008 -0.321488 -0.021461 19 8 0 -2.117443 -0.869781 -1.359793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9743613 0.7719329 0.6429112 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 343.4675796393 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.013711 0.009371 -0.008184 Ang= 2.12 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) = -0.740471742807E-01 A.U. after 18 cycles NFock= 17 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 -0.001808620 0.002118452 0.000926834 2 6 -0.000198085 0.003438568 -0.000574364 3 6 -0.002213663 -0.000100283 -0.000106007 4 6 -0.002111876 -0.001237888 0.000021028 5 6 0.002009859 -0.001445892 0.000252592 6 6 0.001304576 -0.000255295 0.000228374 7 1 0.001195073 -0.000159598 0.000196743 8 1 0.000399865 0.001015853 -0.000120622 9 1 -0.000321208 0.000918373 -0.000192974 10 1 -0.000942662 -0.000013514 0.000083583 11 6 0.010001741 -0.000656606 0.002088762 12 1 -0.000547842 0.000351771 -0.004231119 13 1 -0.004526899 -0.000824315 0.000907866 14 6 -0.003647337 0.000797981 0.000503038 15 1 0.000671460 0.000657712 -0.003558167 16 1 0.003927292 0.000947348 0.000295700 17 8 0.002794397 -0.006151560 0.002384108 18 16 -0.010819007 -0.004399214 0.007031091 19 8 0.004832937 0.004998109 -0.006136468 ------------------------------------------------------------------- Cartesian Forces: Max 0.010819007 RMS 0.003125400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008065455 RMS 0.001641855 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= -1.41D-03 DEPred=-1.30D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 9.42D-01 DXNew= 3.1176D+00 2.8248D+00 Trust test= 1.08D+00 RLast= 9.42D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00139 0.00927 0.01118 0.01523 0.01868 Eigenvalues --- 0.02153 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02158 0.03821 0.04314 0.06218 0.06575 Eigenvalues --- 0.06978 0.09500 0.10563 0.11255 0.12075 Eigenvalues --- 0.14555 0.15999 0.16001 0.16008 0.16019 Eigenvalues --- 0.18701 0.21773 0.22002 0.22657 0.23094 Eigenvalues --- 0.23852 0.24673 0.27235 0.29240 0.33659 Eigenvalues --- 0.33712 0.33719 0.33725 0.34806 0.37203 Eigenvalues --- 0.37226 0.37266 0.38944 0.40860 0.42347 Eigenvalues --- 0.43420 0.46319 0.46448 0.46997 0.51039 Eigenvalues --- 0.83027 RFO step: Lambda=-1.02078790D-03 EMin= 1.39026215D-03 Quartic linear search produced a step of 0.12787. Iteration 1 RMS(Cart)= 0.04049565 RMS(Int)= 0.00150601 Iteration 2 RMS(Cart)= 0.00147733 RMS(Int)= 0.00075885 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00075885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65946 0.00093 0.00033 0.00269 0.00310 2.66256 R2 2.64747 -0.00087 -0.00042 -0.00321 -0.00371 2.64376 R3 2.83339 0.00087 0.00011 0.00069 0.00112 2.83452 R4 2.65469 -0.00100 -0.00053 -0.00415 -0.00478 2.64990 R5 2.79596 0.00357 -0.00018 0.00475 0.00450 2.80046 R6 2.63870 -0.00021 0.00031 -0.00066 -0.00026 2.63844 R7 2.05147 0.00120 -0.00015 0.00196 0.00181 2.05328 R8 2.64922 -0.00167 0.00027 -0.00258 -0.00211 2.64711 R9 2.05398 0.00108 -0.00009 0.00204 0.00195 2.05593 R10 2.63977 -0.00040 0.00031 -0.00076 -0.00034 2.63943 R11 2.05268 0.00097 -0.00008 0.00185 0.00177 2.05445 R12 2.05469 0.00094 -0.00005 0.00162 0.00158 2.05626 R13 2.10508 -0.00401 0.00066 -0.00671 -0.00605 2.09903 R14 2.11158 -0.00466 -0.00026 -0.01000 -0.01026 2.10132 R15 3.45368 0.00108 -0.00147 0.00527 0.00340 3.45708 R16 2.10690 -0.00349 0.00046 -0.00547 -0.00501 2.10189 R17 2.11294 -0.00381 0.00026 -0.00731 -0.00704 2.10589 R18 2.69315 0.00144 -0.00016 0.00358 0.00363 2.69679 R19 3.23406 -0.00344 0.00031 -0.00919 -0.00907 3.22499 R20 2.73352 0.00807 -0.00257 0.00246 -0.00011 2.73341 A1 2.09395 0.00005 0.00007 0.00026 0.00040 2.09435 A2 2.06867 -0.00031 -0.00255 -0.00201 -0.00548 2.06319 A3 2.12051 0.00026 0.00248 0.00177 0.00509 2.12561 A4 2.08992 -0.00034 0.00071 0.00020 0.00112 2.09104 A5 2.07143 -0.00092 -0.00414 -0.00477 -0.01030 2.06113 A6 2.12174 0.00126 0.00342 0.00438 0.00882 2.13057 A7 2.09316 -0.00004 -0.00077 -0.00081 -0.00182 2.09134 A8 2.09760 -0.00014 0.00048 -0.00058 0.00002 2.09762 A9 2.09239 0.00019 0.00029 0.00139 0.00180 2.09419 A10 2.09929 0.00027 0.00022 0.00073 0.00102 2.10031 A11 2.09075 0.00006 -0.00019 0.00017 -0.00006 2.09069 A12 2.09312 -0.00033 -0.00003 -0.00090 -0.00096 2.09216 A13 2.09422 0.00030 0.00025 0.00074 0.00108 2.09530 A14 2.09518 -0.00032 -0.00005 -0.00087 -0.00097 2.09421 A15 2.09376 0.00002 -0.00020 0.00013 -0.00012 2.09364 A16 2.09566 -0.00024 -0.00049 -0.00111 -0.00181 2.09385 A17 2.09496 0.00007 0.00017 0.00001 0.00028 2.09524 A18 2.09255 0.00017 0.00032 0.00110 0.00153 2.09407 A19 1.94007 0.00021 0.00108 0.00402 0.00543 1.94550 A20 1.94987 0.00091 0.00230 0.00620 0.00939 1.95926 A21 1.93020 -0.00022 -0.00693 -0.01355 -0.02277 1.90743 A22 1.83685 0.00017 -0.00098 0.00040 -0.00090 1.83595 A23 1.90801 -0.00153 0.00147 -0.00580 -0.00422 1.90379 A24 1.89602 0.00044 0.00351 0.00944 0.01423 1.91025 A25 1.94853 -0.00017 -0.00026 -0.00584 -0.00589 1.94265 A26 1.98743 -0.00153 0.00130 -0.00427 -0.00257 1.98486 A27 1.94595 0.00202 0.00023 0.01584 0.01461 1.96056 A28 1.88636 0.00101 -0.00117 0.00223 0.00095 1.88732 A29 1.90182 -0.00136 -0.00090 -0.01098 -0.01168 1.89014 A30 1.78539 0.00000 0.00080 0.00308 0.00460 1.79000 A31 2.12418 -0.00155 0.00356 0.00157 0.00131 2.12549 A32 1.74203 0.00200 -0.00554 -0.00288 -0.01283 1.72920 A33 1.94208 -0.00603 0.00556 -0.01841 -0.01218 1.92990 A34 1.86593 0.00213 0.00255 0.02496 0.02863 1.89456 D1 0.00139 -0.00022 0.00012 -0.00180 -0.00175 -0.00036 D2 -3.12581 -0.00043 0.00258 0.01285 0.01550 -3.11031 D3 3.13179 -0.00040 -0.00063 0.00084 -0.00013 3.13166 D4 0.00458 -0.00061 0.00183 0.01549 0.01712 0.02171 D5 -0.01555 0.00020 -0.00048 0.00168 0.00113 -0.01442 D6 3.12049 0.00006 -0.00054 0.00130 0.00068 3.12117 D7 3.13758 0.00039 0.00030 -0.00101 -0.00048 3.13711 D8 -0.00957 0.00025 0.00024 -0.00139 -0.00093 -0.01050 D9 1.24259 -0.00020 -0.00553 -0.00212 -0.00757 1.23502 D10 -2.89849 -0.00014 -0.00631 -0.00693 -0.01280 -2.91129 D11 -0.88922 0.00024 -0.00433 0.00489 0.00133 -0.88789 D12 -1.91037 -0.00039 -0.00629 0.00055 -0.00596 -1.91633 D13 0.23172 -0.00033 -0.00707 -0.00427 -0.01118 0.22054 D14 2.24100 0.00005 -0.00510 0.00756 0.00295 2.24394 D15 0.01250 0.00008 0.00037 0.00104 0.00157 0.01407 D16 -3.12060 -0.00009 0.00056 0.00115 0.00186 -3.11874 D17 3.13928 0.00027 -0.00214 -0.01412 -0.01656 3.12272 D18 0.00618 0.00011 -0.00195 -0.01401 -0.01626 -0.01009 D19 -1.26559 0.00085 0.02298 0.02504 0.04793 -1.21766 D20 2.97146 -0.00008 0.02208 0.01796 0.03939 3.01085 D21 0.85722 -0.00111 0.02077 0.01111 0.03083 0.88804 D22 1.89066 0.00065 0.02549 0.04000 0.06567 1.95633 D23 -0.15547 -0.00028 0.02458 0.03293 0.05713 -0.09835 D24 -2.26971 -0.00131 0.02327 0.02608 0.04856 -2.22115 D25 -0.01232 0.00008 -0.00049 -0.00016 -0.00077 -0.01309 D26 3.13640 -0.00003 -0.00051 0.00005 -0.00050 3.13590 D27 3.12081 0.00024 -0.00068 -0.00028 -0.00107 3.11974 D28 -0.01365 0.00014 -0.00070 -0.00007 -0.00081 -0.01446 D29 -0.00185 -0.00010 0.00013 0.00003 0.00014 -0.00170 D30 -3.13591 -0.00002 0.00002 0.00099 0.00107 -3.13484 D31 3.13261 0.00000 0.00015 -0.00018 -0.00012 3.13249 D32 -0.00146 0.00009 0.00004 0.00078 0.00081 -0.00065 D33 0.01580 -0.00004 0.00036 -0.00079 -0.00033 0.01548 D34 -3.12024 0.00011 0.00042 -0.00041 0.00013 -3.12011 D35 -3.13331 -0.00012 0.00047 -0.00176 -0.00126 -3.13457 D36 0.01383 0.00002 0.00053 -0.00137 -0.00080 0.01303 D37 -0.80056 0.00038 -0.03583 -0.06058 -0.09564 -0.89620 D38 1.16446 0.00167 -0.03358 -0.04026 -0.07389 1.09057 D39 1.34104 -0.00053 -0.03809 -0.06834 -0.10627 1.23478 D40 -2.97712 0.00075 -0.03585 -0.04802 -0.08452 -3.06163 D41 -2.94642 -0.00090 -0.03668 -0.06586 -0.10193 -3.04835 D42 -0.98140 0.00038 -0.03443 -0.04555 -0.08018 -1.06157 D43 0.80632 0.00002 -0.01875 -0.07080 -0.09003 0.71629 D44 -1.35221 -0.00017 -0.01793 -0.06637 -0.08412 -1.43632 D45 2.93687 -0.00078 -0.01663 -0.06603 -0.08275 2.85412 D46 -0.00223 0.00036 0.03537 0.09130 0.12591 0.12368 D47 -2.02574 0.00542 0.03065 0.10426 0.13524 -1.89050 Item Value Threshold Converged? Maximum Force 0.008065 0.000450 NO RMS Force 0.001642 0.000300 NO Maximum Displacement 0.283909 0.001800 NO RMS Displacement 0.040708 0.001200 NO Predicted change in Energy=-6.530478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.406758 0.658781 0.095426 2 6 0 -3.998243 0.625887 0.109279 3 6 0 -3.271711 1.816142 -0.038369 4 6 0 -3.947930 3.029259 -0.181365 5 6 0 -5.348293 3.061537 -0.193800 6 6 0 -6.076420 1.876610 -0.064869 7 1 0 -2.185422 1.795257 -0.049899 8 1 0 -3.383634 3.952995 -0.290540 9 1 0 -5.868995 4.008578 -0.311787 10 1 0 -7.163870 1.900630 -0.094783 11 6 0 -3.332209 -0.691377 0.241040 12 1 0 -3.476166 -1.120039 1.255591 13 1 0 -2.230455 -0.621460 0.107882 14 6 0 -6.147783 -0.636947 0.243259 15 1 0 -6.057449 -1.038548 1.276557 16 1 0 -7.231222 -0.564958 -0.007424 17 8 0 -5.684239 -1.633603 -0.666882 18 16 0 -4.023688 -1.844875 -0.999136 19 8 0 -3.758388 -1.369369 -2.339192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408967 0.000000 3 C 2.432244 1.402268 0.000000 4 C 2.797134 2.421406 1.396200 0.000000 5 C 2.420806 2.801229 2.426388 1.400790 0.000000 6 C 1.399017 2.431759 2.805485 2.423353 1.396726 7 H 3.419020 2.163119 1.086551 2.155569 3.409974 8 H 3.885079 3.406941 2.154590 1.087951 2.159616 9 H 3.405969 3.888394 3.409900 2.160223 1.087170 10 H 2.160049 3.418743 3.893484 3.409335 2.157273 11 C 2.479492 1.481940 2.523763 3.794822 4.282294 12 H 2.870082 2.152871 3.215166 4.416342 4.805327 13 H 3.424627 2.163550 2.654714 4.044890 4.834914 14 C 1.499961 2.496641 3.790613 4.296594 3.809066 15 H 2.167809 2.893650 4.199836 4.808603 4.413111 16 H 2.199270 3.447301 4.620425 4.871208 4.090431 17 O 2.431694 2.924090 4.256297 4.999278 4.730857 18 S 3.062555 2.708116 3.858962 4.942841 5.145485 19 O 3.571818 3.167583 3.959561 4.903068 5.173338 6 7 8 9 10 6 C 0.000000 7 H 3.891876 0.000000 8 H 3.407843 2.479808 0.000000 9 H 2.156219 4.305355 2.486074 0.000000 10 H 1.088127 4.979765 4.305892 2.483392 0.000000 11 C 3.770786 2.753745 4.674977 5.369402 4.638200 12 H 4.181488 3.445181 5.304220 5.872394 4.954504 13 H 4.589296 2.422280 4.734363 5.903587 5.544420 14 C 2.533378 4.658525 5.384517 4.686865 2.754270 15 H 3.209039 4.978205 5.875421 5.294509 3.426880 16 H 2.701504 5.570684 5.941043 4.781792 2.468055 17 O 3.582991 4.937557 6.053470 5.656363 3.873940 18 S 4.351553 4.186984 5.875974 6.175801 4.970654 19 O 4.591535 4.210694 5.715328 6.122691 5.227578 11 12 13 14 15 11 C 0.000000 12 H 1.110760 0.000000 13 H 1.111972 1.765676 0.000000 14 C 2.816100 2.897538 3.919697 0.000000 15 H 2.935942 2.582654 4.023139 1.112271 0.000000 16 H 3.908966 4.000471 5.002416 1.114390 1.802952 17 O 2.691497 2.972412 3.681483 1.427079 2.066478 18 S 1.829409 2.430836 2.436785 2.741243 3.156759 19 O 2.701647 3.614454 2.980289 3.593703 4.297529 16 17 18 19 16 H 0.000000 17 O 1.992497 0.000000 18 S 3.593043 1.706592 0.000000 19 O 4.259671 2.564243 1.446457 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.693078 0.823475 0.234789 2 6 0 0.514966 -0.542942 0.528676 3 6 0 1.561199 -1.447686 0.298051 4 6 0 2.779206 -0.987072 -0.205606 5 6 0 2.956162 0.371722 -0.496425 6 6 0 1.911216 1.274101 -0.285138 7 1 0 1.423376 -2.505896 0.502478 8 1 0 3.592293 -1.688754 -0.379299 9 1 0 3.904881 0.723217 -0.894322 10 1 0 2.043231 2.326010 -0.530251 11 6 0 -0.805469 -0.980518 1.039679 12 1 0 -0.986559 -0.607495 2.070140 13 1 0 -0.883143 -2.087374 1.112603 14 6 0 -0.453944 1.757572 0.483160 15 1 0 -0.629526 1.901391 1.572028 16 1 0 -0.323603 2.761470 0.017257 17 8 0 -1.667385 1.295757 -0.109159 18 16 0 -2.120254 -0.349046 -0.064551 19 8 0 -1.977037 -0.901975 -1.393458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491589 0.7857735 0.6558320 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 344.1335230632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.005383 0.004802 -0.005202 Ang= 1.02 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) = -0.749528689391E-01 A.U. after 17 cycles NFock= 16 Conv=0.10D-07 -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 -0.000577897 0.000026704 0.000504811 2 6 -0.000650987 0.001012329 -0.000738282 3 6 -0.000619431 -0.000101797 0.000199333 4 6 -0.001516074 0.000046377 -0.000009812 5 6 0.001492825 -0.000161550 0.000134486 6 6 0.000028725 -0.000281969 0.000280877 7 1 0.000770255 -0.000021604 0.000172199 8 1 0.000251485 0.000604285 -0.000112170 9 1 -0.000208690 0.000545400 -0.000144963 10 1 -0.000562753 0.000106378 0.000055265 11 6 0.007644351 0.000749166 0.001963687 12 1 -0.000382263 0.000296934 -0.002523080 13 1 -0.002900487 -0.000424991 -0.000158198 14 6 -0.003751046 0.001823650 0.000328172 15 1 0.000543494 -0.000050849 -0.001989668 16 1 0.002318420 0.000867413 -0.000283570 17 8 0.003804899 -0.004648062 0.001624593 18 16 -0.009553549 -0.005521503 0.006764890 19 8 0.003868723 0.005133688 -0.006068570 ------------------------------------------------------------------- Cartesian Forces: Max 0.009553549 RMS 0.002648863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008019380 RMS 0.001316255 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 10 11 DE= -9.06D-04 DEPred=-6.53D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.7507D+00 1.0620D+00 Trust test= 1.39D+00 RLast= 3.54D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00875 0.01076 0.01524 0.01682 Eigenvalues --- 0.02147 0.02154 0.02155 0.02156 0.02156 Eigenvalues --- 0.02158 0.03583 0.04327 0.06115 0.06531 Eigenvalues --- 0.06950 0.09279 0.10088 0.11024 0.11146 Eigenvalues --- 0.12235 0.15205 0.15999 0.16005 0.16014 Eigenvalues --- 0.16029 0.21439 0.22000 0.22630 0.22906 Eigenvalues --- 0.23816 0.24610 0.27081 0.28478 0.32404 Eigenvalues --- 0.33698 0.33713 0.33721 0.33747 0.35566 Eigenvalues --- 0.37222 0.37236 0.37302 0.39832 0.42269 Eigenvalues --- 0.43211 0.46311 0.46436 0.46809 0.51664 Eigenvalues --- 0.77117 RFO step: Lambda=-1.45217913D-03 EMin= 2.03625934D-03 Quartic linear search produced a step of 1.16463. Iteration 1 RMS(Cart)= 0.03578174 RMS(Int)= 0.00243536 Iteration 2 RMS(Cart)= 0.00278945 RMS(Int)= 0.00119951 Iteration 3 RMS(Cart)= 0.00001204 RMS(Int)= 0.00119947 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66256 0.00092 0.00361 0.00336 0.00709 2.66965 R2 2.64376 0.00030 -0.00432 0.00106 -0.00339 2.64037 R3 2.83452 0.00045 0.00131 -0.00136 -0.00019 2.83433 R4 2.64990 0.00028 -0.00557 0.00100 -0.00466 2.64525 R5 2.80046 0.00194 0.00524 0.00493 0.01064 2.81110 R6 2.63844 0.00067 -0.00031 0.00161 0.00144 2.63987 R7 2.05328 0.00077 0.00211 0.00344 0.00555 2.05883 R8 2.64711 -0.00095 -0.00246 -0.00361 -0.00584 2.64127 R9 2.05593 0.00065 0.00227 0.00302 0.00529 2.06122 R10 2.63943 0.00056 -0.00040 0.00151 0.00120 2.64063 R11 2.05445 0.00059 0.00206 0.00269 0.00475 2.05920 R12 2.05626 0.00056 0.00184 0.00237 0.00421 2.06047 R13 2.09903 -0.00237 -0.00704 -0.00976 -0.01680 2.08223 R14 2.10132 -0.00288 -0.01195 -0.01209 -0.02404 2.07728 R15 3.45708 0.00143 0.00396 0.01796 0.02218 3.47927 R16 2.10189 -0.00179 -0.00583 -0.00660 -0.01243 2.08946 R17 2.10589 -0.00213 -0.00820 -0.00877 -0.01697 2.08892 R18 2.69679 0.00166 0.00423 0.00682 0.01052 2.70731 R19 3.22499 -0.00309 -0.01056 -0.02477 -0.03575 3.18924 R20 2.73341 0.00802 -0.00013 0.01745 0.01732 2.75073 A1 2.09435 -0.00014 0.00047 -0.00120 -0.00044 2.09391 A2 2.06319 0.00035 -0.00639 0.01433 0.00634 2.06953 A3 2.12561 -0.00022 0.00593 -0.01300 -0.00588 2.11973 A4 2.09104 -0.00023 0.00130 -0.00346 -0.00213 2.08891 A5 2.06113 -0.00040 -0.01200 0.01604 0.00285 2.06398 A6 2.13057 0.00064 0.01028 -0.01230 -0.00109 2.12947 A7 2.09134 0.00007 -0.00212 0.00397 0.00164 2.09298 A8 2.09762 -0.00006 0.00002 -0.00260 -0.00247 2.09515 A9 2.09419 0.00000 0.00210 -0.00135 0.00085 2.09504 A10 2.10031 0.00010 0.00119 -0.00108 0.00021 2.10052 A11 2.09069 0.00005 -0.00007 0.00115 0.00103 2.09172 A12 2.09216 -0.00016 -0.00112 -0.00007 -0.00124 2.09092 A13 2.09530 0.00020 0.00126 -0.00079 0.00053 2.09583 A14 2.09421 -0.00019 -0.00113 -0.00011 -0.00127 2.09294 A15 2.09364 -0.00001 -0.00014 0.00092 0.00075 2.09439 A16 2.09385 0.00000 -0.00211 0.00269 0.00029 2.09414 A17 2.09524 0.00009 0.00033 -0.00053 -0.00005 2.09519 A18 2.09407 -0.00009 0.00178 -0.00215 -0.00022 2.09385 A19 1.94550 0.00003 0.00633 0.00278 0.00917 1.95467 A20 1.95926 0.00080 0.01093 -0.00263 0.00886 1.96812 A21 1.90743 -0.00051 -0.02652 0.00927 -0.01919 1.88824 A22 1.83595 0.00031 -0.00105 0.00973 0.00839 1.84433 A23 1.90379 -0.00104 -0.00492 -0.01160 -0.01677 1.88702 A24 1.91025 0.00039 0.01657 -0.00833 0.00970 1.91995 A25 1.94265 0.00021 -0.00686 -0.00416 -0.00986 1.93278 A26 1.98486 -0.00103 -0.00300 -0.01168 -0.01419 1.97067 A27 1.96056 0.00071 0.01702 0.02176 0.03502 1.99558 A28 1.88732 0.00081 0.00111 0.01188 0.01267 1.89999 A29 1.89014 -0.00109 -0.01360 -0.01887 -0.03185 1.85829 A30 1.79000 0.00039 0.00536 0.00075 0.00809 1.79808 A31 2.12549 -0.00069 0.00152 0.00382 -0.00214 2.12335 A32 1.72920 0.00175 -0.01494 0.02619 0.00552 1.73472 A33 1.92990 -0.00512 -0.01419 -0.06036 -0.07343 1.85647 A34 1.89456 0.00141 0.03334 0.02488 0.06013 1.95469 D1 -0.00036 -0.00013 -0.00203 0.00437 0.00238 0.00202 D2 -3.11031 -0.00030 0.01806 -0.00496 0.01353 -3.09678 D3 3.13166 -0.00034 -0.00015 0.01925 0.01860 -3.13293 D4 0.02171 -0.00050 0.01994 0.00992 0.02975 0.05145 D5 -0.01442 0.00011 0.00132 0.00221 0.00329 -0.01113 D6 3.12117 0.00002 0.00079 0.00492 0.00549 3.12666 D7 3.13711 0.00031 -0.00055 -0.01338 -0.01348 3.12363 D8 -0.01050 0.00022 -0.00108 -0.01066 -0.01128 -0.02177 D9 1.23502 -0.00020 -0.00882 0.02992 0.02136 1.25638 D10 -2.91129 0.00026 -0.01490 0.03376 0.02018 -2.89111 D11 -0.88789 0.00055 0.00155 0.04187 0.04520 -0.84270 D12 -1.91633 -0.00041 -0.00694 0.04516 0.03786 -1.87847 D13 0.22054 0.00006 -0.01302 0.04899 0.03668 0.25723 D14 2.24394 0.00035 0.00343 0.05711 0.06170 2.30564 D15 0.01407 0.00006 0.00182 -0.00787 -0.00588 0.00819 D16 -3.11874 -0.00008 0.00217 -0.01039 -0.00804 -3.12678 D17 3.12272 0.00022 -0.01928 0.00239 -0.01738 3.10534 D18 -0.01009 0.00007 -0.01894 -0.00013 -0.01954 -0.02963 D19 -1.21766 0.00050 0.05582 -0.05615 -0.00067 -1.21833 D20 3.01085 -0.00045 0.04588 -0.06858 -0.02367 2.98717 D21 0.88804 -0.00112 0.03590 -0.06272 -0.02837 0.85967 D22 1.95633 0.00035 0.07648 -0.06589 0.01077 1.96710 D23 -0.09835 -0.00060 0.06653 -0.07833 -0.01224 -0.11058 D24 -2.22115 -0.00127 0.05656 -0.07247 -0.01694 -2.23809 D25 -0.01309 0.00003 -0.00090 0.00482 0.00373 -0.00936 D26 3.13590 -0.00002 -0.00059 0.00368 0.00304 3.13894 D27 3.11974 0.00018 -0.00125 0.00733 0.00587 3.12561 D28 -0.01446 0.00013 -0.00094 0.00619 0.00518 -0.00928 D29 -0.00170 -0.00006 0.00017 0.00175 0.00194 0.00024 D30 -3.13484 0.00001 0.00125 -0.00020 0.00119 -3.13365 D31 3.13249 -0.00002 -0.00014 0.00290 0.00264 3.13513 D32 -0.00065 0.00006 0.00094 0.00095 0.00189 0.00124 D33 0.01548 0.00000 -0.00038 -0.00527 -0.00545 0.01003 D34 -3.12011 0.00008 0.00015 -0.00798 -0.00765 -3.12776 D35 -3.13457 -0.00008 -0.00146 -0.00332 -0.00470 -3.13927 D36 0.01303 0.00001 -0.00094 -0.00603 -0.00691 0.00612 D37 -0.89620 0.00064 -0.11138 0.04527 -0.06563 -0.96183 D38 1.09057 0.00131 -0.08606 0.06521 -0.02129 1.06929 D39 1.23478 -0.00030 -0.12376 0.04720 -0.07629 1.15849 D40 -3.06163 0.00037 -0.09843 0.06714 -0.03194 -3.09358 D41 -3.04835 -0.00028 -0.11871 0.04792 -0.07033 -3.11868 D42 -1.06157 0.00039 -0.09338 0.06787 -0.02599 -1.08756 D43 0.71629 -0.00024 -0.10485 -0.05234 -0.15750 0.55879 D44 -1.43632 -0.00020 -0.09796 -0.04817 -0.14499 -1.58132 D45 2.85412 -0.00086 -0.09638 -0.05446 -0.15033 2.70379 D46 0.12368 -0.00004 0.14664 0.01180 0.15743 0.28111 D47 -1.89050 0.00437 0.15750 0.05854 0.21656 -1.67394 Item Value Threshold Converged? Maximum Force 0.008019 0.000450 NO RMS Force 0.001316 0.000300 NO Maximum Displacement 0.235613 0.001800 NO RMS Displacement 0.037068 0.001200 NO Predicted change in Energy=-1.286899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.402959 0.651266 0.086494 2 6 0 -3.990786 0.621521 0.112114 3 6 0 -3.269639 1.813106 -0.027614 4 6 0 -3.948383 3.024355 -0.181498 5 6 0 -5.345543 3.052593 -0.208054 6 6 0 -6.072637 1.866167 -0.080179 7 1 0 -2.180311 1.795201 -0.022575 8 1 0 -3.385303 3.952463 -0.287786 9 1 0 -5.867632 4.000483 -0.335879 10 1 0 -7.162227 1.888761 -0.114115 11 6 0 -3.316262 -0.698786 0.233241 12 1 0 -3.459099 -1.145225 1.230442 13 1 0 -2.228318 -0.635425 0.089325 14 6 0 -6.150770 -0.638582 0.249762 15 1 0 -6.083732 -1.000802 1.292289 16 1 0 -7.216452 -0.556845 -0.032317 17 8 0 -5.677544 -1.704785 -0.581948 18 16 0 -4.051406 -1.836277 -1.013957 19 8 0 -3.783875 -1.244688 -2.316759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412719 0.000000 3 C 2.431860 1.399804 0.000000 4 C 2.796276 2.421078 1.396960 0.000000 5 C 2.420005 2.801426 2.424513 1.397698 0.000000 6 C 1.397223 2.433151 2.803992 2.421594 1.397363 7 H 3.421395 2.161824 1.089487 2.159203 3.410885 8 H 3.887019 3.409062 2.158220 1.090752 2.158394 9 H 3.407576 3.891096 3.410162 2.158744 1.089684 10 H 2.160245 3.422735 3.894283 3.409238 2.159553 11 C 2.489675 1.487570 2.525831 3.799127 4.287840 12 H 2.883503 2.157485 3.220299 4.429263 4.821786 13 H 3.425482 2.164884 2.663330 4.052895 4.838078 14 C 1.499863 2.504464 3.793235 4.295766 3.805622 15 H 2.155626 2.899167 4.192773 4.788910 4.384742 16 H 2.182294 3.437198 4.603696 4.850518 4.069303 17 O 2.464385 2.956108 4.298936 5.051250 4.783583 18 S 3.037361 2.704160 3.860315 4.932479 5.121067 19 O 3.462904 3.070012 3.854183 4.776100 5.035084 6 7 8 9 10 6 C 0.000000 7 H 3.893399 0.000000 8 H 3.408444 2.485180 0.000000 9 H 2.159332 4.307872 2.483259 0.000000 10 H 1.090353 4.983635 4.307456 2.486871 0.000000 11 C 3.778203 2.752417 4.680850 5.377408 4.648387 12 H 4.197236 3.442594 5.319481 5.893445 4.972530 13 H 4.589714 2.433673 4.746529 5.909064 5.545841 14 C 2.527595 4.664978 5.386507 4.684450 2.746437 15 H 3.178569 4.978273 5.857729 5.264074 3.389793 16 H 2.679849 5.558321 5.922569 4.762426 2.447574 17 O 3.627612 4.979301 6.111085 5.713735 3.916213 18 S 4.320348 4.203744 5.872012 6.150303 4.935872 19 O 4.462974 4.132266 5.593386 5.981451 5.107192 11 12 13 14 15 11 C 0.000000 12 H 1.101871 0.000000 13 H 1.099249 1.754101 0.000000 14 C 2.835196 2.909212 3.925733 0.000000 15 H 2.978538 2.629331 4.055224 1.105694 0.000000 16 H 3.911796 4.007300 4.990236 1.105408 1.798536 17 O 2.692995 2.918795 3.673051 1.432645 2.042877 18 S 1.841148 2.421923 2.446003 2.727414 3.185457 19 O 2.649372 3.563427 2.929198 3.543527 4.286496 16 17 18 19 16 H 0.000000 17 O 1.997022 0.000000 18 S 3.552193 1.687675 0.000000 19 O 4.180238 2.609069 1.455624 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665342 0.826255 0.224647 2 6 0 0.509774 -0.542182 0.539215 3 6 0 1.574318 -1.426853 0.330517 4 6 0 2.785824 -0.951688 -0.177387 5 6 0 2.938329 0.402142 -0.489554 6 6 0 1.876923 1.289812 -0.294408 7 1 0 1.456190 -2.485742 0.558077 8 1 0 3.615376 -1.641645 -0.337211 9 1 0 3.884047 0.763817 -0.892316 10 1 0 1.993686 2.343168 -0.550683 11 6 0 -0.814319 -1.004772 1.034849 12 1 0 -1.030327 -0.628368 2.047657 13 1 0 -0.883856 -2.099646 1.103858 14 6 0 -0.487576 1.754046 0.468722 15 1 0 -0.631807 1.922863 1.551893 16 1 0 -0.366575 2.731906 -0.032353 17 8 0 -1.741728 1.283804 -0.039654 18 16 0 -2.110697 -0.361806 -0.103494 19 8 0 -1.827930 -0.933556 -1.411923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9420910 0.7950672 0.6625490 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 344.5724068559 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000204 0.005129 -0.007532 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) = -0.761368643587E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-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 0.003456611 -0.002606631 -0.000102904 2 6 -0.001628987 -0.002671276 -0.000879055 3 6 0.001679473 0.000234467 0.000356870 4 6 0.000816601 0.001287530 -0.000002050 5 6 -0.000717292 0.001261536 -0.000041172 6 6 -0.001427543 0.000188449 0.000150715 7 1 -0.000568333 0.000224976 -0.000102581 8 1 -0.000162282 -0.000668039 0.000032296 9 1 0.000099437 -0.000606178 0.000039317 10 1 0.000509909 0.000225709 -0.000086341 11 6 -0.002496926 0.001091585 0.000986540 12 1 -0.000449776 0.000096894 0.002104942 13 1 0.002061568 0.000166696 -0.001522744 14 6 -0.001870287 0.002106564 -0.000557869 15 1 -0.000140315 -0.000983739 0.002081901 16 1 -0.002009042 0.000120934 -0.001131409 17 8 0.004041330 0.000169807 0.000946756 18 16 -0.000959828 0.000184878 -0.000273667 19 8 -0.000234319 0.000175838 -0.001999544 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041330 RMS 0.001333191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449908 RMS 0.000795967 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 11 12 DE= -1.18D-03 DEPred=-1.29D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 4.7507D+00 1.3017D+00 Trust test= 9.20D-01 RLast= 4.34D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00776 0.01101 0.01526 0.01636 Eigenvalues --- 0.02150 0.02154 0.02155 0.02156 0.02157 Eigenvalues --- 0.02158 0.03668 0.04294 0.06064 0.06548 Eigenvalues --- 0.06906 0.09209 0.10365 0.10877 0.12157 Eigenvalues --- 0.12517 0.15978 0.16000 0.16012 0.16021 Eigenvalues --- 0.16638 0.21254 0.22000 0.22637 0.22965 Eigenvalues --- 0.23712 0.24611 0.27040 0.28752 0.33570 Eigenvalues --- 0.33712 0.33720 0.33721 0.34137 0.35934 Eigenvalues --- 0.37223 0.37237 0.37330 0.40842 0.42300 Eigenvalues --- 0.43262 0.46345 0.46430 0.46759 0.51777 Eigenvalues --- 0.75215 RFO step: Lambda=-5.68678543D-04 EMin= 2.00759819D-03 Quartic linear search produced a step of 0.02015. Iteration 1 RMS(Cart)= 0.02723791 RMS(Int)= 0.00104645 Iteration 2 RMS(Cart)= 0.00109955 RMS(Int)= 0.00043594 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00043594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66965 -0.00103 0.00014 0.00043 0.00074 2.67039 R2 2.64037 0.00133 -0.00007 0.00114 0.00102 2.64139 R3 2.83433 -0.00025 0.00000 -0.00079 -0.00061 2.83372 R4 2.64525 0.00140 -0.00009 0.00139 0.00124 2.64648 R5 2.81110 -0.00179 0.00021 -0.00471 -0.00441 2.80669 R6 2.63987 0.00055 0.00003 0.00126 0.00134 2.64122 R7 2.05883 -0.00057 0.00011 -0.00129 -0.00118 2.05765 R8 2.64127 0.00073 -0.00012 -0.00030 -0.00031 2.64096 R9 2.06122 -0.00066 0.00011 -0.00141 -0.00130 2.05992 R10 2.64063 0.00064 0.00002 0.00137 0.00146 2.64209 R11 2.05920 -0.00058 0.00010 -0.00130 -0.00120 2.05800 R12 2.06047 -0.00050 0.00008 -0.00113 -0.00105 2.05942 R13 2.08223 0.00192 -0.00034 0.00337 0.00304 2.08527 R14 2.07728 0.00225 -0.00048 0.00184 0.00136 2.07864 R15 3.47927 0.00056 0.00045 0.00067 0.00101 3.48027 R16 2.08946 0.00228 -0.00025 0.00449 0.00424 2.09370 R17 2.08892 0.00223 -0.00034 0.00377 0.00342 2.09234 R18 2.70731 0.00062 0.00021 0.00141 0.00152 2.70883 R19 3.18924 -0.00140 -0.00072 -0.01719 -0.01819 3.17105 R20 2.75073 0.00182 0.00035 -0.00150 -0.00115 2.74958 A1 2.09391 -0.00015 -0.00001 -0.00201 -0.00197 2.09193 A2 2.06953 0.00092 0.00013 0.00632 0.00589 2.07542 A3 2.11973 -0.00077 -0.00012 -0.00436 -0.00399 2.11573 A4 2.08891 0.00018 -0.00004 0.00053 0.00057 2.08948 A5 2.06398 0.00058 0.00006 -0.00021 -0.00080 2.06317 A6 2.12947 -0.00075 -0.00002 -0.00009 0.00044 2.12991 A7 2.09298 0.00013 0.00003 0.00083 0.00073 2.09371 A8 2.09515 0.00017 -0.00005 0.00095 0.00097 2.09611 A9 2.09504 -0.00030 0.00002 -0.00178 -0.00170 2.09334 A10 2.10052 -0.00024 0.00000 -0.00089 -0.00084 2.09968 A11 2.09172 -0.00009 0.00002 -0.00064 -0.00064 2.09108 A12 2.09092 0.00033 -0.00002 0.00152 0.00147 2.09240 A13 2.09583 -0.00017 0.00001 -0.00029 -0.00023 2.09560 A14 2.09294 0.00029 -0.00003 0.00128 0.00123 2.09416 A15 2.09439 -0.00013 0.00002 -0.00098 -0.00100 2.09340 A16 2.09414 0.00025 0.00001 0.00184 0.00174 2.09588 A17 2.09519 0.00013 0.00000 0.00050 0.00056 2.09575 A18 2.09385 -0.00038 0.00000 -0.00234 -0.00229 2.09156 A19 1.95467 -0.00036 0.00018 0.00210 0.00197 1.95664 A20 1.96812 0.00014 0.00018 0.00544 0.00595 1.97407 A21 1.88824 -0.00065 -0.00039 -0.01957 -0.02018 1.86806 A22 1.84433 0.00040 0.00017 0.00705 0.00717 1.85150 A23 1.88702 0.00113 -0.00034 0.00800 0.00756 1.89458 A24 1.91995 -0.00059 0.00020 -0.00215 -0.00178 1.91817 A25 1.93278 0.00051 -0.00020 -0.00008 0.00000 1.93278 A26 1.97067 0.00090 -0.00029 0.00488 0.00498 1.97565 A27 1.99558 -0.00245 0.00071 -0.00102 -0.00191 1.99367 A28 1.89999 -0.00010 0.00026 0.00378 0.00393 1.90392 A29 1.85829 0.00032 -0.00064 -0.01114 -0.01124 1.84705 A30 1.79808 0.00086 0.00016 0.00315 0.00376 1.80184 A31 2.12335 0.00214 -0.00004 0.01902 0.01637 2.13972 A32 1.73472 -0.00089 0.00011 -0.02092 -0.02279 1.71192 A33 1.85647 0.00150 -0.00148 0.00526 0.00444 1.86092 A34 1.95469 -0.00026 0.00121 0.01290 0.01417 1.96885 D1 0.00202 0.00018 0.00005 0.00459 0.00454 0.00657 D2 -3.09678 0.00021 0.00027 -0.00134 -0.00127 -3.09806 D3 -3.13293 0.00017 0.00037 0.01263 0.01279 -3.12013 D4 0.05145 0.00020 0.00060 0.00671 0.00698 0.05843 D5 -0.01113 -0.00017 0.00007 -0.00210 -0.00198 -0.01311 D6 3.12666 -0.00010 0.00011 -0.00092 -0.00083 3.12583 D7 3.12363 -0.00015 -0.00027 -0.01034 -0.01039 3.11323 D8 -0.02177 -0.00008 -0.00023 -0.00917 -0.00924 -0.03102 D9 1.25638 -0.00018 0.00043 0.02780 0.02805 1.28443 D10 -2.89111 0.00071 0.00041 0.03615 0.03677 -2.85434 D11 -0.84270 0.00075 0.00091 0.04310 0.04397 -0.79872 D12 -1.87847 -0.00019 0.00076 0.03596 0.03641 -1.84205 D13 0.25723 0.00070 0.00074 0.04431 0.04513 0.30236 D14 2.30564 0.00073 0.00124 0.05126 0.05234 2.35798 D15 0.00819 -0.00007 -0.00012 -0.00406 -0.00411 0.00408 D16 -3.12678 0.00000 -0.00016 -0.00322 -0.00338 -3.13016 D17 3.10534 -0.00007 -0.00035 0.00210 0.00190 3.10724 D18 -0.02963 0.00000 -0.00039 0.00293 0.00263 -0.02700 D19 -1.21833 -0.00023 -0.00001 0.01704 0.01711 -1.20121 D20 2.98717 -0.00059 -0.00048 0.00269 0.00224 2.98941 D21 0.85967 0.00053 -0.00057 0.01555 0.01466 0.87433 D22 1.96710 -0.00023 0.00022 0.01095 0.01116 1.97826 D23 -0.11058 -0.00059 -0.00025 -0.00340 -0.00372 -0.11430 D24 -2.23809 0.00053 -0.00034 0.00947 0.00870 -2.22938 D25 -0.00936 -0.00004 0.00008 0.00106 0.00113 -0.00823 D26 3.13894 0.00005 0.00006 0.00174 0.00177 3.14071 D27 3.12561 -0.00011 0.00012 0.00023 0.00041 3.12602 D28 -0.00928 -0.00002 0.00010 0.00092 0.00106 -0.00822 D29 0.00024 0.00006 0.00004 0.00146 0.00146 0.00170 D30 -3.13365 0.00008 0.00002 0.00123 0.00125 -3.13240 D31 3.13513 -0.00004 0.00005 0.00077 0.00081 3.13594 D32 0.00124 -0.00002 0.00004 0.00054 0.00060 0.00184 D33 0.01003 0.00005 -0.00011 -0.00092 -0.00101 0.00902 D34 -3.12776 -0.00002 -0.00015 -0.00210 -0.00216 -3.12992 D35 -3.13927 0.00003 -0.00009 -0.00067 -0.00079 -3.14006 D36 0.00612 -0.00004 -0.00014 -0.00185 -0.00194 0.00418 D37 -0.96183 -0.00018 -0.00132 -0.06781 -0.06812 -1.02995 D38 1.06929 -0.00033 -0.00043 -0.06055 -0.06054 1.00874 D39 1.15849 -0.00033 -0.00154 -0.07203 -0.07315 1.08534 D40 -3.09358 -0.00048 -0.00064 -0.06477 -0.06558 3.12403 D41 -3.11868 0.00045 -0.00142 -0.06036 -0.06135 3.10316 D42 -1.08756 0.00031 -0.00052 -0.05310 -0.05377 -1.14133 D43 0.55879 -0.00112 -0.00317 -0.11613 -0.11945 0.43934 D44 -1.58132 -0.00043 -0.00292 -0.10729 -0.11018 -1.69150 D45 2.70379 -0.00081 -0.00303 -0.10852 -0.11178 2.59201 D46 0.28111 0.00040 0.00317 0.11869 0.12203 0.40314 D47 -1.67394 -0.00077 0.00436 0.11885 0.12384 -1.55010 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000796 0.000300 NO Maximum Displacement 0.154210 0.001800 NO RMS Displacement 0.027281 0.001200 NO Predicted change in Energy=-3.158973D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.398363 0.642843 0.082105 2 6 0 -3.985788 0.615456 0.109847 3 6 0 -3.265454 1.808723 -0.026217 4 6 0 -3.944734 3.020035 -0.183657 5 6 0 -5.341651 3.046116 -0.215988 6 6 0 -6.067614 1.858033 -0.088646 7 1 0 -2.176742 1.793482 -0.016420 8 1 0 -3.381607 3.947466 -0.288522 9 1 0 -5.865499 3.991798 -0.347499 10 1 0 -7.156543 1.881397 -0.125326 11 6 0 -3.311443 -0.701785 0.236605 12 1 0 -3.468912 -1.155027 1.230304 13 1 0 -2.221874 -0.644128 0.097170 14 6 0 -6.151977 -0.641673 0.257339 15 1 0 -6.112704 -0.978873 1.311988 16 1 0 -7.210006 -0.573599 -0.061843 17 8 0 -5.643804 -1.732759 -0.521169 18 16 0 -4.048654 -1.809922 -1.036322 19 8 0 -3.839506 -1.163084 -2.322761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413112 0.000000 3 C 2.433168 1.400458 0.000000 4 C 2.799054 2.422773 1.397671 0.000000 5 C 2.422353 2.802256 2.424407 1.397534 0.000000 6 C 1.397763 2.432570 2.803289 2.421961 1.398134 7 H 3.422356 2.162485 1.088863 2.158286 3.409629 8 H 3.889113 3.409696 2.157897 1.090064 2.158580 9 H 3.408559 3.891293 3.410172 2.158820 1.089048 10 H 2.160612 3.422221 3.893030 3.408169 2.158384 11 C 2.487393 1.485237 2.524646 3.798633 4.286413 12 H 2.876366 2.158053 3.225531 4.433602 4.821671 13 H 3.427331 2.167511 2.668475 4.058719 4.842414 14 C 1.499541 2.508884 3.796954 4.298197 3.805319 15 H 2.157049 2.917327 4.203369 4.788351 4.373759 16 H 2.186894 3.440771 4.608277 4.857061 4.076376 17 O 2.463263 2.943010 4.294603 5.058636 4.798132 18 S 3.014739 2.683303 3.837748 4.905744 5.091747 19 O 3.387445 3.016982 3.799380 4.699502 4.940880 6 7 8 9 10 6 C 0.000000 7 H 3.892078 0.000000 8 H 3.408858 2.483019 0.000000 9 H 2.158890 4.306871 2.484988 0.000000 10 H 1.089797 4.981768 4.306440 2.483938 0.000000 11 C 3.775571 2.752803 4.679339 5.375323 4.646355 12 H 4.191827 3.452207 5.324461 5.892614 4.965504 13 H 4.591846 2.440673 4.751471 5.913167 5.547859 14 C 2.524946 4.669842 5.388238 4.681554 2.742529 15 H 3.164150 4.994239 5.855710 5.246196 3.366989 16 H 2.686748 5.562274 5.928579 4.767824 2.456398 17 O 3.641494 4.970882 6.118547 5.731479 3.937917 18 S 4.292807 4.186738 5.843943 6.118444 4.910675 19 O 4.368396 4.101863 5.519558 5.880401 5.010022 11 12 13 14 15 11 C 0.000000 12 H 1.103478 0.000000 13 H 1.099967 1.760714 0.000000 14 C 2.841246 2.899834 3.933366 0.000000 15 H 3.013352 2.650913 4.089791 1.107940 0.000000 16 H 3.912070 4.000436 4.991164 1.107220 1.804364 17 O 2.660270 2.851594 3.643771 1.433451 2.036829 18 S 1.841681 2.429523 2.445609 2.731728 3.235044 19 O 2.653676 3.572349 2.956707 3.503756 4.291009 16 17 18 19 16 H 0.000000 17 O 2.001903 0.000000 18 S 3.531607 1.678048 0.000000 19 O 4.101159 2.612615 1.455014 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643320 0.829487 0.220193 2 6 0 0.498833 -0.537920 0.546087 3 6 0 1.572607 -1.415450 0.350554 4 6 0 2.781905 -0.935826 -0.160373 5 6 0 2.922825 0.415633 -0.487181 6 6 0 1.852842 1.296356 -0.302138 7 1 0 1.464636 -2.472262 0.589536 8 1 0 3.616357 -1.620878 -0.310812 9 1 0 3.864636 0.782162 -0.892981 10 1 0 1.963338 2.347315 -0.568472 11 6 0 -0.819559 -1.005148 1.045557 12 1 0 -1.047645 -0.608315 2.049630 13 1 0 -0.886574 -2.099962 1.128132 14 6 0 -0.508670 1.758275 0.462875 15 1 0 -0.628443 1.960266 1.545643 16 1 0 -0.414208 2.720524 -0.076652 17 8 0 -1.774423 1.254676 0.016739 18 16 0 -2.092863 -0.386127 -0.132281 19 8 0 -1.739441 -0.912584 -1.441861 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9378072 0.8031001 0.6711989 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 345.1024526655 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000836 0.003243 -0.004268 Ang= -0.62 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) = -0.765008836988E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-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 0.002636961 -0.001223027 0.000501571 2 6 -0.001714077 -0.000299311 0.000559064 3 6 0.000748523 0.000340152 0.000085193 4 6 0.000825226 0.000342074 0.000007450 5 6 -0.000812639 0.000339119 -0.000016219 6 6 -0.000817619 0.000471753 0.000085370 7 1 -0.000325799 0.000045605 -0.000072165 8 1 -0.000087289 -0.000381216 0.000041931 9 1 0.000032911 -0.000330610 0.000033799 10 1 0.000241787 0.000107734 -0.000080047 11 6 -0.000521764 0.000140102 -0.000381827 12 1 -0.000145336 0.000184840 0.000934388 13 1 0.001508950 0.000419470 -0.000680231 14 6 -0.001314589 0.001736368 -0.000273415 15 1 -0.000432567 -0.000434880 0.001206688 16 1 -0.000753507 0.000340072 -0.000760319 17 8 0.000927848 -0.001181568 -0.000165174 18 16 0.000029615 -0.001134354 0.001350525 19 8 -0.000026635 0.000517677 -0.002376581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636961 RMS 0.000828850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002327543 RMS 0.000521535 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 12 13 DE= -3.64D-04 DEPred=-3.16D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.7507D+00 9.8302D-01 Trust test= 1.15D+00 RLast= 3.28D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00241 0.00637 0.01117 0.01528 0.01654 Eigenvalues --- 0.02146 0.02154 0.02154 0.02155 0.02156 Eigenvalues --- 0.02158 0.03638 0.04455 0.06229 0.06569 Eigenvalues --- 0.06944 0.09098 0.10144 0.10749 0.12066 Eigenvalues --- 0.12509 0.15600 0.15992 0.16000 0.16017 Eigenvalues --- 0.16026 0.20847 0.22000 0.22636 0.22864 Eigenvalues --- 0.23185 0.24649 0.27510 0.28757 0.33275 Eigenvalues --- 0.33713 0.33715 0.33720 0.34020 0.35658 Eigenvalues --- 0.37215 0.37272 0.37456 0.39274 0.42259 Eigenvalues --- 0.43445 0.46225 0.46438 0.46883 0.51358 Eigenvalues --- 0.73464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-8.02036278D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.36074 -0.36074 Iteration 1 RMS(Cart)= 0.03634421 RMS(Int)= 0.00121428 Iteration 2 RMS(Cart)= 0.00143925 RMS(Int)= 0.00047585 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00047585 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67039 -0.00086 0.00027 -0.00334 -0.00310 2.66730 R2 2.64139 0.00082 0.00037 0.00255 0.00284 2.64423 R3 2.83372 0.00022 -0.00022 0.00031 0.00005 2.83377 R4 2.64648 0.00055 0.00045 0.00230 0.00268 2.64916 R5 2.80669 -0.00011 -0.00159 0.00107 -0.00035 2.80634 R6 2.64122 -0.00006 0.00049 -0.00111 -0.00054 2.64068 R7 2.05765 -0.00033 -0.00043 -0.00097 -0.00139 2.05626 R8 2.64096 0.00067 -0.00011 -0.00024 -0.00020 2.64075 R9 2.05992 -0.00037 -0.00047 -0.00135 -0.00182 2.05811 R10 2.64209 -0.00006 0.00053 -0.00124 -0.00065 2.64144 R11 2.05800 -0.00031 -0.00043 -0.00111 -0.00155 2.05646 R12 2.05942 -0.00024 -0.00038 -0.00079 -0.00116 2.05825 R13 2.08527 0.00079 0.00110 0.00102 0.00211 2.08738 R14 2.07864 0.00160 0.00049 0.00468 0.00517 2.08380 R15 3.48027 0.00101 0.00036 0.00212 0.00254 3.48281 R16 2.09370 0.00127 0.00153 0.00311 0.00464 2.09835 R17 2.09234 0.00096 0.00124 0.00262 0.00385 2.09619 R18 2.70883 0.00172 0.00055 0.00482 0.00520 2.71403 R19 3.17105 0.00053 -0.00656 -0.00952 -0.01621 3.15484 R20 2.74958 0.00233 -0.00042 0.00713 0.00671 2.75629 A1 2.09193 -0.00004 -0.00071 -0.00208 -0.00261 2.08932 A2 2.07542 0.00093 0.00212 0.01794 0.01905 2.09447 A3 2.11573 -0.00088 -0.00144 -0.01589 -0.01652 2.09922 A4 2.08948 0.00018 0.00021 -0.00123 -0.00095 2.08853 A5 2.06317 0.00024 -0.00029 0.01268 0.01159 2.07476 A6 2.12991 -0.00043 0.00016 -0.01123 -0.01037 2.11954 A7 2.09371 0.00002 0.00026 0.00309 0.00319 2.09691 A8 2.09611 0.00004 0.00035 -0.00084 -0.00042 2.09569 A9 2.09334 -0.00006 -0.00061 -0.00225 -0.00278 2.09056 A10 2.09968 -0.00011 -0.00030 -0.00172 -0.00197 2.09772 A11 2.09108 -0.00007 -0.00023 -0.00029 -0.00055 2.09053 A12 2.09240 0.00018 0.00053 0.00201 0.00251 2.09491 A13 2.09560 -0.00010 -0.00008 -0.00138 -0.00142 2.09418 A14 2.09416 0.00019 0.00044 0.00201 0.00243 2.09659 A15 2.09340 -0.00008 -0.00036 -0.00064 -0.00102 2.09238 A16 2.09588 0.00005 0.00063 0.00331 0.00374 2.09962 A17 2.09575 0.00010 0.00020 -0.00013 0.00016 2.09591 A18 2.09156 -0.00015 -0.00083 -0.00318 -0.00391 2.08765 A19 1.95664 -0.00062 0.00071 -0.00687 -0.00657 1.95007 A20 1.97407 -0.00005 0.00215 -0.00355 -0.00112 1.97295 A21 1.86806 0.00020 -0.00728 0.01000 0.00285 1.87091 A22 1.85150 0.00025 0.00259 0.00717 0.00978 1.86128 A23 1.89458 0.00023 0.00273 0.00215 0.00466 1.89924 A24 1.91817 0.00000 -0.00064 -0.00918 -0.00970 1.90847 A25 1.93278 0.00011 0.00000 0.00140 0.00181 1.93459 A26 1.97565 0.00008 0.00180 -0.00595 -0.00363 1.97202 A27 1.99367 -0.00064 -0.00069 0.00671 0.00389 1.99757 A28 1.90392 0.00001 0.00142 0.00420 0.00548 1.90939 A29 1.84705 -0.00003 -0.00405 -0.00522 -0.00849 1.83856 A30 1.80184 0.00048 0.00136 -0.00120 0.00074 1.80258 A31 2.13972 0.00027 0.00591 0.01524 0.01841 2.15813 A32 1.71192 0.00000 -0.00822 0.00760 -0.00212 1.70980 A33 1.86092 0.00084 0.00160 0.00024 0.00240 1.86332 A34 1.96885 -0.00058 0.00511 -0.00435 0.00070 1.96955 D1 0.00657 0.00006 0.00164 0.00079 0.00230 0.00886 D2 -3.09806 0.00026 -0.00046 -0.00568 -0.00649 -3.10455 D3 -3.12013 -0.00009 0.00462 0.00352 0.00790 -3.11223 D4 0.05843 0.00011 0.00252 -0.00294 -0.00089 0.05754 D5 -0.01311 -0.00012 -0.00072 -0.00082 -0.00147 -0.01459 D6 3.12583 -0.00011 -0.00030 -0.00210 -0.00243 3.12340 D7 3.11323 0.00006 -0.00375 -0.00332 -0.00678 3.10645 D8 -0.03102 0.00007 -0.00333 -0.00460 -0.00773 -0.03875 D9 1.28443 0.00030 0.01012 0.06196 0.07182 1.35625 D10 -2.85434 0.00045 0.01327 0.06418 0.07771 -2.77663 D11 -0.79872 0.00069 0.01586 0.06308 0.07881 -0.71991 D12 -1.84205 0.00013 0.01314 0.06460 0.07732 -1.76473 D13 0.30236 0.00029 0.01628 0.06683 0.08322 0.38558 D14 2.35798 0.00052 0.01888 0.06572 0.08432 2.44230 D15 0.00408 0.00004 -0.00148 -0.00051 -0.00190 0.00218 D16 -3.13016 0.00007 -0.00122 -0.00008 -0.00129 -3.13144 D17 3.10724 -0.00016 0.00069 0.00674 0.00761 3.11485 D18 -0.02700 -0.00012 0.00095 0.00717 0.00822 -0.01878 D19 -1.20121 -0.00040 0.00617 -0.04066 -0.03442 -1.23564 D20 2.98941 -0.00024 0.00081 -0.04246 -0.04156 2.94785 D21 0.87433 -0.00035 0.00529 -0.03565 -0.03071 0.84363 D22 1.97826 -0.00021 0.00402 -0.04753 -0.04360 1.93466 D23 -0.11430 -0.00005 -0.00134 -0.04933 -0.05074 -0.16504 D24 -2.22938 -0.00015 0.00314 -0.04251 -0.03988 -2.26926 D25 -0.00823 -0.00008 0.00041 0.00024 0.00063 -0.00760 D26 3.14071 -0.00001 0.00064 0.00093 0.00153 -3.14094 D27 3.12602 -0.00011 0.00015 -0.00019 0.00003 3.12605 D28 -0.00822 -0.00004 0.00038 0.00051 0.00093 -0.00729 D29 0.00170 0.00002 0.00053 -0.00025 0.00022 0.00192 D30 -3.13240 0.00007 0.00045 0.00169 0.00215 -3.13026 D31 3.13594 -0.00005 0.00029 -0.00096 -0.00069 3.13524 D32 0.00184 0.00000 0.00022 0.00098 0.00123 0.00307 D33 0.00902 0.00008 -0.00036 0.00054 0.00021 0.00923 D34 -3.12992 0.00007 -0.00078 0.00182 0.00115 -3.12877 D35 -3.14006 0.00003 -0.00028 -0.00139 -0.00169 3.14143 D36 0.00418 0.00002 -0.00070 -0.00011 -0.00075 0.00343 D37 -1.02995 0.00061 -0.02457 0.02568 0.00208 -1.02788 D38 1.00874 0.00024 -0.02184 0.02411 0.00272 1.01146 D39 1.08534 0.00011 -0.02639 0.02445 -0.00151 1.08383 D40 3.12403 -0.00026 -0.02366 0.02288 -0.00086 3.12317 D41 3.10316 0.00054 -0.02213 0.02922 0.00747 3.11063 D42 -1.14133 0.00017 -0.01940 0.02765 0.00811 -1.13323 D43 0.43934 -0.00086 -0.04309 -0.07546 -0.11871 0.32063 D44 -1.69150 -0.00059 -0.03975 -0.07766 -0.11735 -1.80885 D45 2.59201 -0.00079 -0.04032 -0.07979 -0.12044 2.47157 D46 0.40314 -0.00013 0.04402 0.03218 0.07652 0.47965 D47 -1.55010 -0.00090 0.04467 0.02943 0.07465 -1.47545 Item Value Threshold Converged? Maximum Force 0.002328 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.164907 0.001800 NO RMS Displacement 0.036423 0.001200 NO Predicted change in Energy=-2.788060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.392868 0.636758 0.075266 2 6 0 -3.981844 0.612538 0.101249 3 6 0 -3.264962 1.810837 -0.022898 4 6 0 -3.944428 3.023140 -0.168976 5 6 0 -5.341290 3.046369 -0.201187 6 6 0 -6.062707 1.854806 -0.084798 7 1 0 -2.176943 1.798855 -0.013241 8 1 0 -3.381520 3.950476 -0.265551 9 1 0 -5.869135 3.989846 -0.325587 10 1 0 -7.150967 1.878610 -0.122741 11 6 0 -3.289192 -0.695328 0.224154 12 1 0 -3.413300 -1.130754 1.231693 13 1 0 -2.203947 -0.627892 0.040723 14 6 0 -6.167951 -0.635665 0.245236 15 1 0 -6.199077 -0.939743 1.312732 16 1 0 -7.202579 -0.568659 -0.149108 17 8 0 -5.620265 -1.763477 -0.455310 18 16 0 -4.047958 -1.832038 -1.012333 19 8 0 -3.881945 -1.204177 -2.318335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411472 0.000000 3 C 2.432300 1.401874 0.000000 4 C 2.802223 2.425989 1.397388 0.000000 5 C 2.425967 2.804122 2.422698 1.397427 0.000000 6 C 1.399266 2.430604 2.798775 2.420578 1.397788 7 H 3.420596 2.162897 1.088128 2.155720 3.406568 8 H 3.891325 3.411270 2.156507 1.089103 2.159225 9 H 3.410383 3.892334 3.409020 2.159524 1.088229 10 H 2.161554 3.420008 3.887878 3.404993 2.155167 11 C 2.494408 1.485054 2.518429 3.796168 4.288627 12 H 2.894842 2.154115 3.201400 4.415745 4.818574 13 H 3.430707 2.168697 2.660300 4.050096 4.837524 14 C 1.499568 2.521470 3.805866 4.301451 3.800005 15 H 2.160243 2.965365 4.237762 4.794095 4.349350 16 H 2.185961 3.439628 4.602473 4.849429 4.066391 17 O 2.468673 2.939324 4.302342 5.079578 4.824627 18 S 3.014400 2.687078 3.855205 4.928968 5.111705 19 O 3.376575 3.027345 3.839272 4.742769 4.967811 6 7 8 9 10 6 C 0.000000 7 H 3.886825 0.000000 8 H 3.407825 2.478737 0.000000 9 H 2.157277 4.304681 2.488651 0.000000 10 H 1.089182 4.975868 4.303691 2.478216 0.000000 11 C 3.780346 2.741241 4.672455 5.376725 4.653901 12 H 4.203103 3.414828 5.297325 5.888700 4.986072 13 H 4.590160 2.427497 4.737292 5.906885 5.548178 14 C 2.514447 4.682077 5.390528 4.670169 2.724575 15 H 3.127490 5.043380 5.860363 5.205171 3.302998 16 H 2.678923 5.557032 5.919175 4.752808 2.447955 17 O 3.664015 4.974143 6.139808 5.760164 3.964650 18 S 4.302598 4.205029 5.868500 6.138619 4.918226 19 O 4.370559 4.151951 5.570888 5.907440 5.001071 11 12 13 14 15 11 C 0.000000 12 H 1.104596 0.000000 13 H 1.102702 1.770258 0.000000 14 C 2.879454 2.967543 3.969284 0.000000 15 H 3.116435 2.793493 4.204321 1.110397 0.000000 16 H 3.933187 4.072001 5.002586 1.109257 1.811546 17 O 2.652642 2.849036 3.634120 1.436205 2.034584 18 S 1.843024 2.435209 2.441162 2.739919 3.290810 19 O 2.659800 3.581580 2.951768 3.481512 4.315516 16 17 18 19 16 H 0.000000 17 O 2.006257 0.000000 18 S 3.506126 1.669468 0.000000 19 O 4.016969 2.608723 1.458565 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639902 0.820764 0.212329 2 6 0 0.501192 -0.548478 0.525680 3 6 0 1.585295 -1.416860 0.336243 4 6 0 2.797689 -0.928340 -0.157863 5 6 0 2.932985 0.426074 -0.474185 6 6 0 1.854301 1.296652 -0.294337 7 1 0 1.482809 -2.475359 0.566673 8 1 0 3.635859 -1.608385 -0.303310 9 1 0 3.874319 0.803395 -0.868852 10 1 0 1.962722 2.348816 -0.554169 11 6 0 -0.810233 -1.042395 1.017202 12 1 0 -1.024285 -0.685478 2.040396 13 1 0 -0.873368 -2.142887 1.046918 14 6 0 -0.502491 1.763298 0.447431 15 1 0 -0.584301 2.024309 1.523610 16 1 0 -0.427378 2.693245 -0.152576 17 8 0 -1.789626 1.239586 0.084536 18 16 0 -2.101373 -0.387306 -0.123216 19 8 0 -1.762406 -0.862716 -1.459816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9487572 0.7974270 0.6667956 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 344.8496796976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006751 -0.001365 -0.000420 Ang= -0.79 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) = -0.768533587726E-01 A.U. after 17 cycles NFock= 16 Conv=0.30D-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 0.001332720 -0.000558216 0.000756071 2 6 -0.000625308 0.000276351 0.000856746 3 6 0.000155750 0.000490298 -0.000186311 4 6 0.000957592 -0.000381441 0.000021347 5 6 -0.000958820 -0.000314130 -0.000134417 6 6 -0.000429585 0.000851155 -0.000088436 7 1 0.000104479 -0.000131442 -0.000003703 8 1 -0.000006578 0.000086895 0.000046122 9 1 -0.000001437 0.000114927 0.000071911 10 1 -0.000167094 -0.000079774 0.000018427 11 6 -0.000676269 -0.000430768 -0.001544522 12 1 0.000188773 -0.000031565 -0.000020732 13 1 0.000294774 0.000436362 0.000283982 14 6 0.000454438 0.000199009 -0.001014547 15 1 -0.000296714 -0.000111714 -0.000238776 16 1 0.000156554 0.000230014 -0.000099930 17 8 -0.001862560 -0.000845669 0.001288601 18 16 0.001444230 0.000673104 -0.000459648 19 8 -0.000064944 -0.000473396 0.000447815 ------------------------------------------------------------------- Cartesian Forces: Max 0.001862560 RMS 0.000610357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001536372 RMS 0.000328228 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 13 14 DE= -3.52D-04 DEPred=-2.79D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 4.7507D+00 9.6649D-01 Trust test= 1.26D+00 RLast= 3.22D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00557 0.01122 0.01526 0.01552 Eigenvalues --- 0.02143 0.02154 0.02154 0.02156 0.02158 Eigenvalues --- 0.02161 0.03589 0.04426 0.06151 0.06562 Eigenvalues --- 0.06904 0.08968 0.10084 0.10683 0.12086 Eigenvalues --- 0.12510 0.15974 0.15999 0.16016 0.16016 Eigenvalues --- 0.16269 0.20911 0.22000 0.22669 0.23187 Eigenvalues --- 0.24331 0.24733 0.27651 0.28768 0.33382 Eigenvalues --- 0.33712 0.33716 0.33721 0.34038 0.35655 Eigenvalues --- 0.37229 0.37271 0.37457 0.39226 0.42249 Eigenvalues --- 0.43795 0.46267 0.46460 0.46883 0.51278 Eigenvalues --- 0.75182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.25609691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.60586 -0.74549 0.13963 Iteration 1 RMS(Cart)= 0.03164857 RMS(Int)= 0.00091426 Iteration 2 RMS(Cart)= 0.00105315 RMS(Int)= 0.00033309 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00033309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66730 -0.00064 -0.00198 -0.00125 -0.00346 2.66383 R2 2.64423 0.00076 0.00158 0.00228 0.00378 2.64801 R3 2.83377 0.00017 0.00012 0.00072 0.00058 2.83435 R4 2.64916 0.00023 0.00145 0.00079 0.00219 2.65135 R5 2.80634 -0.00006 0.00041 -0.00090 -0.00033 2.80601 R6 2.64068 -0.00022 -0.00051 -0.00029 -0.00072 2.63996 R7 2.05626 0.00011 -0.00068 0.00079 0.00011 2.05637 R8 2.64075 0.00096 -0.00008 0.00222 0.00227 2.64302 R9 2.05811 0.00007 -0.00092 0.00057 -0.00035 2.05775 R10 2.64144 -0.00020 -0.00060 -0.00016 -0.00071 2.64073 R11 2.05646 0.00009 -0.00077 0.00064 -0.00013 2.05632 R12 2.05825 0.00016 -0.00056 0.00093 0.00037 2.05862 R13 2.08738 -0.00003 0.00086 -0.00073 0.00012 2.08751 R14 2.08380 0.00027 0.00294 -0.00093 0.00201 2.08581 R15 3.48281 -0.00027 0.00140 -0.00468 -0.00301 3.47980 R16 2.09835 -0.00019 0.00222 -0.00170 0.00052 2.09886 R17 2.09619 -0.00010 0.00186 -0.00102 0.00083 2.09702 R18 2.71403 -0.00009 0.00294 -0.00211 0.00062 2.71466 R19 3.15484 0.00154 -0.00728 0.00254 -0.00469 3.15014 R20 2.75629 -0.00061 0.00423 -0.00167 0.00256 2.75884 A1 2.08932 0.00010 -0.00131 -0.00029 -0.00136 2.08795 A2 2.09447 0.00027 0.01072 0.00471 0.01440 2.10887 A3 2.09922 -0.00037 -0.00945 -0.00440 -0.01304 2.08618 A4 2.08853 0.00027 -0.00066 0.00102 0.00041 2.08894 A5 2.07476 -0.00024 0.00713 0.00038 0.00687 2.08163 A6 2.11954 -0.00003 -0.00635 -0.00152 -0.00728 2.11225 A7 2.09691 -0.00015 0.00183 -0.00040 0.00129 2.09820 A8 2.09569 -0.00006 -0.00039 -0.00076 -0.00108 2.09461 A9 2.09056 0.00021 -0.00145 0.00118 -0.00020 2.09036 A10 2.09772 0.00002 -0.00107 -0.00005 -0.00108 2.09664 A11 2.09053 0.00004 -0.00025 0.00056 0.00029 2.09081 A12 2.09491 -0.00006 0.00132 -0.00050 0.00080 2.09571 A13 2.09418 -0.00003 -0.00083 0.00002 -0.00079 2.09339 A14 2.09659 -0.00004 0.00130 -0.00057 0.00072 2.09731 A15 2.09238 0.00007 -0.00048 0.00058 0.00009 2.09246 A16 2.09962 -0.00022 0.00203 -0.00031 0.00152 2.10114 A17 2.09591 0.00002 0.00002 -0.00055 -0.00044 2.09547 A18 2.08765 0.00020 -0.00205 0.00087 -0.00108 2.08656 A19 1.95007 -0.00021 -0.00426 -0.00025 -0.00463 1.94545 A20 1.97295 -0.00043 -0.00151 -0.00301 -0.00438 1.96857 A21 1.87091 0.00073 0.00454 0.00294 0.00746 1.87837 A22 1.86128 -0.00002 0.00492 -0.00269 0.00222 1.86350 A23 1.89924 -0.00039 0.00177 -0.00231 -0.00064 1.89860 A24 1.90847 0.00032 -0.00563 0.00544 -0.00004 1.90843 A25 1.93459 -0.00011 0.00110 -0.00071 0.00078 1.93537 A26 1.97202 -0.00029 -0.00289 -0.00272 -0.00525 1.96677 A27 1.99757 0.00093 0.00263 0.00972 0.01069 2.00825 A28 1.90939 0.00002 0.00277 -0.00098 0.00169 1.91108 A29 1.83856 -0.00052 -0.00357 -0.00734 -0.01047 1.82809 A30 1.80258 -0.00005 -0.00008 0.00166 0.00221 1.80480 A31 2.15813 -0.00099 0.00887 -0.00339 0.00364 2.16177 A32 1.70980 0.00019 0.00190 -0.00258 -0.00137 1.70843 A33 1.86332 0.00016 0.00084 0.00206 0.00304 1.86636 A34 1.96955 -0.00018 -0.00155 0.00605 0.00452 1.97407 D1 0.00886 -0.00002 0.00076 -0.00213 -0.00138 0.00748 D2 -3.10455 0.00013 -0.00376 0.00266 -0.00113 -3.10568 D3 -3.11223 -0.00012 0.00300 -0.00388 -0.00102 -3.11325 D4 0.05754 0.00003 -0.00151 0.00091 -0.00076 0.05678 D5 -0.01459 -0.00003 -0.00062 0.00020 -0.00043 -0.01502 D6 3.12340 -0.00001 -0.00135 0.00157 0.00017 3.12357 D7 3.10645 0.00008 -0.00266 0.00207 -0.00047 3.10598 D8 -0.03875 0.00010 -0.00339 0.00343 0.00014 -0.03861 D9 1.35625 0.00027 0.03959 0.02727 0.06679 1.42304 D10 -2.77663 0.00000 0.04195 0.02346 0.06574 -2.71089 D11 -0.71991 0.00039 0.04161 0.03062 0.07246 -0.64746 D12 -1.76473 0.00016 0.04176 0.02546 0.06701 -1.69772 D13 0.38558 -0.00011 0.04412 0.02165 0.06596 0.45154 D14 2.44230 0.00028 0.04378 0.02881 0.07268 2.51498 D15 0.00218 0.00006 -0.00058 0.00311 0.00257 0.00475 D16 -3.13144 0.00005 -0.00031 0.00121 0.00093 -3.13052 D17 3.11485 -0.00010 0.00434 -0.00178 0.00255 3.11739 D18 -0.01878 -0.00011 0.00461 -0.00368 0.00090 -0.01787 D19 -1.23564 -0.00028 -0.02324 -0.00826 -0.03153 -1.26717 D20 2.94785 0.00021 -0.02549 -0.00245 -0.02800 2.91986 D21 0.84363 -0.00043 -0.02065 -0.00938 -0.03031 0.81332 D22 1.93466 -0.00013 -0.02797 -0.00343 -0.03141 1.90325 D23 -0.16504 0.00036 -0.03022 0.00239 -0.02787 -0.19291 D24 -2.26926 -0.00028 -0.02538 -0.00455 -0.03018 -2.29944 D25 -0.00760 -0.00006 0.00023 -0.00216 -0.00196 -0.00956 D26 -3.14094 -0.00006 0.00068 -0.00375 -0.00308 3.13916 D27 3.12605 -0.00004 -0.00004 -0.00028 -0.00032 3.12572 D28 -0.00729 -0.00005 0.00042 -0.00187 -0.00145 -0.00874 D29 0.00192 0.00001 -0.00007 0.00021 0.00014 0.00205 D30 -3.13026 -0.00002 0.00113 -0.00271 -0.00156 -3.13182 D31 3.13524 0.00001 -0.00053 0.00181 0.00126 3.13650 D32 0.00307 -0.00002 0.00066 -0.00111 -0.00044 0.00263 D33 0.00923 0.00004 0.00027 0.00076 0.00106 0.01029 D34 -3.12877 0.00002 0.00100 -0.00059 0.00045 -3.12832 D35 3.14143 0.00006 -0.00092 0.00367 0.00276 -3.13900 D36 0.00343 0.00005 -0.00019 0.00231 0.00215 0.00558 D37 -1.02788 0.00024 0.01077 -0.01009 0.00100 -1.02687 D38 1.01146 0.00018 0.01010 -0.00392 0.00631 1.01777 D39 1.08383 0.00019 0.00930 -0.00998 -0.00055 1.08329 D40 3.12317 0.00013 0.00863 -0.00381 0.00476 3.12793 D41 3.11063 0.00012 0.01309 -0.01149 0.00174 3.11236 D42 -1.13323 0.00006 0.01242 -0.00532 0.00704 -1.12618 D43 0.32063 -0.00050 -0.05524 -0.05494 -0.11025 0.21039 D44 -1.80885 -0.00055 -0.05571 -0.05476 -0.11024 -1.91909 D45 2.47157 -0.00035 -0.05736 -0.05153 -0.10896 2.36260 D46 0.47965 -0.00012 0.02932 0.04176 0.07106 0.55071 D47 -1.47545 -0.00034 0.02794 0.03880 0.06686 -1.40859 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.142996 0.001800 NO RMS Displacement 0.031588 0.001200 NO Predicted change in Energy=-1.193334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.387347 0.633072 0.071253 2 6 0 -3.978081 0.612298 0.096246 3 6 0 -3.263218 1.813780 -0.021697 4 6 0 -3.943607 3.026308 -0.157589 5 6 0 -5.341743 3.047173 -0.188235 6 6 0 -6.059662 1.853148 -0.080253 7 1 0 -2.175120 1.802791 -0.013441 8 1 0 -3.381915 3.954945 -0.246326 9 1 0 -5.872163 3.990320 -0.303206 10 1 0 -7.148176 1.875465 -0.117384 11 6 0 -3.273141 -0.689540 0.210879 12 1 0 -3.367901 -1.112464 1.226966 13 1 0 -2.192940 -0.611034 -0.001954 14 6 0 -6.177693 -0.631562 0.231495 15 1 0 -6.272533 -0.906125 1.303506 16 1 0 -7.187131 -0.566152 -0.224779 17 8 0 -5.604173 -1.790944 -0.393436 18 16 0 -4.048526 -1.850977 -0.989417 19 8 0 -3.917809 -1.246003 -2.311641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409640 0.000000 3 C 2.432002 1.403032 0.000000 4 C 2.804342 2.427563 1.397004 0.000000 5 C 2.428436 2.805195 2.422656 1.398628 0.000000 6 C 1.401266 2.429781 2.797334 2.420739 1.397414 7 H 3.419623 2.163325 1.088185 2.155300 3.406837 8 H 3.893258 3.412632 2.156186 1.088916 2.160636 9 H 3.412680 3.893345 3.409277 2.160984 1.088159 10 H 2.163249 3.419171 3.886626 3.405190 2.154326 11 C 2.497732 1.484879 2.514120 3.793787 4.289689 12 H 2.908734 2.150734 3.183241 4.402030 4.816787 13 H 3.428906 2.166314 2.650586 4.039717 4.830336 14 C 1.499875 2.530568 3.812869 4.303782 3.795798 15 H 2.161279 3.004596 4.267320 4.798200 4.326688 16 H 2.182887 3.433628 4.593736 4.840530 4.057451 17 O 2.477661 2.942709 4.314197 5.100885 4.849573 18 S 3.014625 2.692834 3.870870 4.948824 5.128955 19 O 3.371743 3.042176 3.877448 4.784688 4.996779 6 7 8 9 10 6 C 0.000000 7 H 3.885443 0.000000 8 H 3.408147 2.478378 0.000000 9 H 2.156936 4.305505 2.491149 0.000000 10 H 1.089376 4.974673 4.304136 2.476964 0.000000 11 C 3.783480 2.732707 4.668202 5.377759 4.658638 12 H 4.212987 3.385270 5.277255 5.886524 5.002548 13 H 4.585833 2.413919 4.724569 5.899144 5.545302 14 C 2.506970 4.691126 5.392656 4.662730 2.710856 15 H 3.094137 5.085408 5.864099 5.168848 3.243905 16 H 2.673029 5.547685 5.909353 4.743072 2.444288 17 O 3.685778 4.981741 6.162412 5.788176 3.987820 18 S 4.311820 4.220450 5.891120 6.157702 4.924901 19 O 4.378511 4.196883 5.621616 5.939056 4.999360 11 12 13 14 15 11 C 0.000000 12 H 1.104661 0.000000 13 H 1.103765 1.772628 0.000000 14 C 2.905204 3.019464 3.991639 0.000000 15 H 3.199546 2.912958 4.293529 1.110669 0.000000 16 H 3.940094 4.122201 4.999361 1.109697 1.813208 17 O 2.648018 2.843757 3.630697 1.436534 2.027122 18 S 1.841431 2.433312 2.440438 2.740612 3.331134 19 O 2.662397 3.583570 2.951781 3.457189 4.327763 16 17 18 19 16 H 0.000000 17 O 2.008561 0.000000 18 S 3.476534 1.666984 0.000000 19 O 3.937722 2.611570 1.459917 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638247 0.812701 0.206378 2 6 0 0.506165 -0.557594 0.509581 3 6 0 1.597752 -1.418993 0.322690 4 6 0 2.812138 -0.921400 -0.156151 5 6 0 2.942278 0.437012 -0.462648 6 6 0 1.856275 1.298760 -0.287282 7 1 0 1.498540 -2.479545 0.545248 8 1 0 3.655553 -1.595714 -0.296473 9 1 0 3.885150 0.823586 -0.844280 10 1 0 1.960925 2.353289 -0.539782 11 6 0 -0.801686 -1.072369 0.988534 12 1 0 -1.007697 -0.750656 2.025037 13 1 0 -0.856183 -2.174758 0.980437 14 6 0 -0.500494 1.762784 0.430506 15 1 0 -0.550567 2.076897 1.494655 16 1 0 -0.442527 2.661058 -0.218472 17 8 0 -1.803385 1.229223 0.145167 18 16 0 -2.107787 -0.388943 -0.115050 19 8 0 -1.786946 -0.821282 -1.472070 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9590231 0.7921143 0.6625345 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 344.6123522580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005775 -0.001286 -0.000535 Ang= -0.68 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) = -0.770352349124E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000116279 0.000101397 0.000450261 2 6 -0.000152696 0.000383520 0.000264379 3 6 -0.000266336 0.000875490 -0.000083206 4 6 0.000399733 -0.000774808 0.000082937 5 6 -0.000433504 -0.000799088 0.000035122 6 6 0.000174887 0.000890678 -0.000033223 7 1 0.000081635 -0.000114822 0.000001184 8 1 -0.000082007 0.000138477 -0.000024215 9 1 0.000096797 0.000125777 0.000002508 10 1 -0.000053002 -0.000137819 0.000037237 11 6 -0.000602594 -0.000266880 -0.001530582 12 1 0.000260176 -0.000313693 0.000004314 13 1 -0.000015237 0.000118930 0.000435466 14 6 0.000743015 -0.000475548 -0.000985853 15 1 -0.000246328 0.000072992 -0.000216263 16 1 0.000105239 0.000274763 0.000101820 17 8 -0.001820100 -0.000058997 0.001251082 18 16 0.001944627 0.000515719 -0.001366054 19 8 -0.000250584 -0.000556088 0.001573086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001944627 RMS 0.000629317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001677593 RMS 0.000317155 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 14 15 DE= -1.82D-04 DEPred=-1.19D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.83D-01 DXNew= 4.7507D+00 8.5050D-01 Trust test= 1.52D+00 RLast= 2.83D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00105 0.00542 0.01125 0.01512 0.01538 Eigenvalues --- 0.02142 0.02154 0.02154 0.02156 0.02159 Eigenvalues --- 0.02165 0.03523 0.04377 0.05823 0.06655 Eigenvalues --- 0.06859 0.09136 0.10133 0.10550 0.12187 Eigenvalues --- 0.12520 0.15975 0.16000 0.16015 0.16057 Eigenvalues --- 0.16090 0.20757 0.22001 0.22490 0.22828 Eigenvalues --- 0.23753 0.24619 0.27414 0.28861 0.33423 Eigenvalues --- 0.33713 0.33719 0.33730 0.34138 0.35653 Eigenvalues --- 0.37234 0.37284 0.37536 0.39790 0.42268 Eigenvalues --- 0.44352 0.45899 0.46482 0.46850 0.51481 Eigenvalues --- 0.76000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-2.60554072D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.03685 -0.97206 -0.10349 0.03870 Iteration 1 RMS(Cart)= 0.04318538 RMS(Int)= 0.00184868 Iteration 2 RMS(Cart)= 0.00201413 RMS(Int)= 0.00080440 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00080439 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66383 -0.00024 -0.00382 -0.00001 -0.00420 2.65963 R2 2.64801 0.00012 0.00406 -0.00022 0.00366 2.65167 R3 2.83435 0.00003 0.00063 -0.00040 -0.00031 2.83404 R4 2.65135 0.00012 0.00239 0.00057 0.00285 2.65420 R5 2.80601 0.00033 -0.00019 0.00214 0.00243 2.80845 R6 2.63996 -0.00066 -0.00084 -0.00251 -0.00317 2.63679 R7 2.05637 0.00008 0.00007 0.00005 0.00012 2.05649 R8 2.64302 0.00011 0.00235 -0.00108 0.00156 2.64458 R9 2.05775 0.00008 -0.00043 0.00007 -0.00036 2.05739 R10 2.64073 -0.00069 -0.00083 -0.00272 -0.00344 2.63729 R11 2.05632 0.00006 -0.00019 -0.00004 -0.00023 2.05609 R12 2.05862 0.00005 0.00035 -0.00023 0.00012 2.05874 R13 2.08751 0.00010 0.00015 0.00123 0.00138 2.08889 R14 2.08581 -0.00009 0.00236 -0.00049 0.00188 2.08769 R15 3.47980 -0.00056 -0.00299 -0.00474 -0.00709 3.47271 R16 2.09886 -0.00021 0.00067 -0.00016 0.00051 2.09937 R17 2.09702 -0.00012 0.00098 0.00019 0.00117 2.09819 R18 2.71466 -0.00040 0.00092 -0.00195 -0.00162 2.71303 R19 3.15014 0.00154 -0.00521 0.00558 0.00030 3.15045 R20 2.75884 -0.00168 0.00313 -0.00320 -0.00007 2.75877 A1 2.08795 0.00004 -0.00151 -0.00019 -0.00119 2.08677 A2 2.10887 0.00002 0.01594 0.00187 0.01552 2.12439 A3 2.08618 -0.00005 -0.01444 -0.00168 -0.01433 2.07184 A4 2.08894 0.00000 0.00034 -0.00048 -0.00007 2.08887 A5 2.08163 -0.00018 0.00791 0.00047 0.00705 2.08868 A6 2.11225 0.00018 -0.00824 0.00010 -0.00688 2.10537 A7 2.09820 -0.00013 0.00152 -0.00021 0.00102 2.09922 A8 2.09461 -0.00005 -0.00119 -0.00061 -0.00165 2.09296 A9 2.09036 0.00018 -0.00032 0.00081 0.00063 2.09099 A10 2.09664 0.00011 -0.00121 0.00040 -0.00070 2.09594 A11 2.09081 0.00009 0.00029 0.00128 0.00151 2.09233 A12 2.09571 -0.00020 0.00093 -0.00169 -0.00081 2.09490 A13 2.09339 0.00012 -0.00091 0.00062 -0.00024 2.09314 A14 2.09731 -0.00021 0.00085 -0.00180 -0.00097 2.09634 A15 2.09246 0.00009 0.00006 0.00117 0.00122 2.09368 A16 2.10114 -0.00014 0.00175 -0.00013 0.00118 2.10233 A17 2.09547 -0.00008 -0.00046 -0.00119 -0.00143 2.09404 A18 2.08656 0.00022 -0.00129 0.00132 0.00025 2.08681 A19 1.94545 0.00005 -0.00530 0.00195 -0.00353 1.94192 A20 1.96857 -0.00024 -0.00485 0.00035 -0.00422 1.96435 A21 1.87837 0.00059 0.00870 0.00363 0.01204 1.89042 A22 1.86350 -0.00015 0.00266 -0.00500 -0.00240 1.86110 A23 1.89860 -0.00044 -0.00065 -0.00356 -0.00433 1.89427 A24 1.90843 0.00017 -0.00060 0.00246 0.00218 1.91062 A25 1.93537 -0.00014 0.00092 -0.00177 0.00010 1.93547 A26 1.96677 -0.00036 -0.00587 -0.00318 -0.00827 1.95850 A27 2.00825 0.00076 0.01141 0.00541 0.01286 2.02111 A28 1.91108 -0.00002 0.00195 -0.00296 -0.00128 1.90980 A29 1.82809 -0.00032 -0.01097 -0.00121 -0.01117 1.81692 A30 1.80480 0.00010 0.00220 0.00390 0.00764 1.81244 A31 2.16177 -0.00060 0.00433 0.00070 0.00033 2.16210 A32 1.70843 -0.00001 -0.00068 -0.00560 -0.00830 1.70013 A33 1.86636 -0.00017 0.00314 0.00015 0.00357 1.86993 A34 1.97407 -0.00022 0.00419 -0.00474 -0.00035 1.97372 D1 0.00748 0.00002 -0.00146 0.00015 -0.00129 0.00619 D2 -3.10568 0.00008 -0.00154 -0.00395 -0.00545 -3.11112 D3 -3.11325 -0.00002 -0.00104 0.00008 -0.00125 -3.11450 D4 0.05678 0.00004 -0.00112 -0.00403 -0.00540 0.05137 D5 -0.01502 -0.00002 -0.00047 0.00126 0.00073 -0.01429 D6 3.12357 0.00000 0.00005 0.00032 0.00030 3.12387 D7 3.10598 0.00002 -0.00052 0.00138 0.00105 3.10703 D8 -0.03861 0.00004 0.00000 0.00044 0.00062 -0.03799 D9 1.42304 0.00030 0.07281 0.02647 0.09911 1.52214 D10 -2.71089 -0.00011 0.07177 0.01895 0.09154 -2.61935 D11 -0.64746 0.00030 0.07853 0.02562 0.10472 -0.54273 D12 -1.69772 0.00025 0.07308 0.02637 0.09900 -1.59872 D13 0.45154 -0.00015 0.07204 0.01886 0.09143 0.54297 D14 2.51498 0.00026 0.07880 0.02553 0.10461 2.61959 D15 0.00475 -0.00001 0.00270 -0.00178 0.00097 0.00572 D16 -3.13052 0.00002 0.00101 -0.00039 0.00065 -3.12986 D17 3.11739 -0.00008 0.00306 0.00241 0.00540 3.12279 D18 -0.01787 -0.00005 0.00137 0.00379 0.00508 -0.01279 D19 -1.26717 -0.00010 -0.03559 -0.00162 -0.03725 -1.30442 D20 2.91986 0.00022 -0.03181 0.00319 -0.02876 2.89109 D21 0.81332 -0.00024 -0.03398 -0.00256 -0.03705 0.77627 D22 1.90325 -0.00004 -0.03582 -0.00578 -0.04156 1.86169 D23 -0.19291 0.00029 -0.03204 -0.00096 -0.03307 -0.22598 D24 -2.29944 -0.00018 -0.03421 -0.00671 -0.04137 -2.34081 D25 -0.00956 0.00000 -0.00203 0.00198 -0.00010 -0.00966 D26 3.13916 0.00001 -0.00317 0.00237 -0.00081 3.13835 D27 3.12572 -0.00003 -0.00035 0.00060 0.00021 3.12593 D28 -0.00874 -0.00002 -0.00148 0.00099 -0.00050 -0.00925 D29 0.00205 0.00001 0.00010 -0.00056 -0.00047 0.00159 D30 -3.13182 0.00000 -0.00153 0.00013 -0.00136 -3.13318 D31 3.13650 -0.00001 0.00123 -0.00094 0.00026 3.13676 D32 0.00263 -0.00001 -0.00040 -0.00025 -0.00064 0.00199 D33 0.01029 0.00000 0.00115 -0.00106 0.00015 0.01044 D34 -3.12832 -0.00001 0.00063 -0.00012 0.00058 -3.12774 D35 -3.13900 0.00001 0.00278 -0.00176 0.00103 -3.13797 D36 0.00558 0.00000 0.00226 -0.00082 0.00146 0.00704 D37 -1.02687 0.00024 0.00381 -0.00488 -0.00028 -1.02715 D38 1.01777 -0.00005 0.00906 -0.01231 -0.00299 1.01478 D39 1.08329 0.00040 0.00217 -0.00244 0.00004 1.08333 D40 3.12793 0.00010 0.00742 -0.00988 -0.00267 3.12526 D41 3.11236 0.00007 0.00466 -0.00905 -0.00404 3.10832 D42 -1.12618 -0.00023 0.00991 -0.01649 -0.00675 -1.13293 D43 0.21039 -0.00020 -0.11738 -0.03732 -0.15471 0.05568 D44 -1.91909 -0.00025 -0.11764 -0.03748 -0.15449 -2.07358 D45 2.36260 -0.00014 -0.11646 -0.03531 -0.15180 2.21081 D46 0.55071 -0.00014 0.07391 0.02637 0.09987 0.65058 D47 -1.40859 0.00012 0.06937 0.03064 0.10022 -1.30837 Item Value Threshold Converged? Maximum Force 0.001678 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.193777 0.001800 NO RMS Displacement 0.043003 0.001200 NO Predicted change in Energy=-1.107225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.380123 0.629791 0.064462 2 6 0 -3.972977 0.612997 0.086286 3 6 0 -3.261243 1.819058 -0.021341 4 6 0 -3.943541 3.030142 -0.142531 5 6 0 -5.342635 3.047610 -0.169064 6 6 0 -6.055862 1.851948 -0.072232 7 1 0 -2.173052 1.809464 -0.015911 8 1 0 -3.385421 3.961502 -0.222489 9 1 0 -5.874908 3.991024 -0.271432 10 1 0 -7.144590 1.871169 -0.106578 11 6 0 -3.254226 -0.683521 0.191767 12 1 0 -3.312172 -1.091721 1.217391 13 1 0 -2.180598 -0.593841 -0.052711 14 6 0 -6.186001 -0.626553 0.210377 15 1 0 -6.370758 -0.856606 1.281418 16 1 0 -7.155672 -0.568094 -0.327321 17 8 0 -5.579187 -1.821503 -0.304437 18 16 0 -4.046555 -1.878183 -0.958040 19 8 0 -3.973356 -1.300186 -2.296625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407415 0.000000 3 C 2.431331 1.404540 0.000000 4 C 2.805049 2.428130 1.395329 0.000000 5 C 2.429359 2.805085 2.421436 1.399454 0.000000 6 C 1.403202 2.428690 2.795275 2.419707 1.395592 7 H 3.418098 2.163726 1.088247 2.154233 3.406276 8 H 3.893774 3.413656 2.155446 1.088725 2.160726 9 H 3.414019 3.893118 3.407525 2.161038 1.088037 10 H 2.164166 3.417502 3.884631 3.404589 2.152896 11 C 2.502086 1.486166 2.511646 3.791860 4.291036 12 H 2.927332 2.149913 3.163808 4.386088 4.814467 13 H 3.427530 2.165272 2.644023 4.031041 4.824124 14 C 1.499710 2.539558 3.819543 4.304020 3.788762 15 H 2.161415 3.055720 4.304119 4.798523 4.289969 16 H 2.177383 3.419882 4.578066 4.826928 4.047896 17 O 2.486877 2.942680 4.325123 5.122500 4.876735 18 S 3.018915 2.702223 3.894061 4.976678 5.154196 19 O 3.358353 3.055901 3.926029 4.836605 5.030384 6 7 8 9 10 6 C 0.000000 7 H 3.883451 0.000000 8 H 3.406471 2.478665 0.000000 9 H 2.155938 4.304444 2.490143 0.000000 10 H 1.089439 4.972747 4.302822 2.476500 0.000000 11 C 3.787804 2.725260 4.665304 5.379024 4.663731 12 H 4.225653 3.351940 5.254872 5.883749 5.021856 13 H 4.582568 2.403598 4.715037 5.892092 5.542597 14 C 2.497954 4.699909 5.392668 4.653057 2.694062 15 H 3.044305 5.139234 5.864139 5.114365 3.156913 16 H 2.670441 5.529580 5.894321 4.735930 2.449256 17 O 3.711520 4.986875 6.185666 5.820138 4.015652 18 S 4.328492 4.242211 5.922841 6.185620 4.937656 19 O 4.384142 4.255898 5.686217 5.976137 4.991044 11 12 13 14 15 11 C 0.000000 12 H 1.105391 0.000000 13 H 1.104757 1.772428 0.000000 14 C 2.932387 3.080479 4.014167 0.000000 15 H 3.306066 3.068278 4.405268 1.110940 0.000000 16 H 3.937519 4.175262 4.982713 1.110315 1.813110 17 O 2.635653 2.826287 3.622282 1.435675 2.018055 18 S 1.837677 2.427002 2.439457 2.740256 3.385367 19 O 2.662615 3.581749 2.957710 3.410958 4.329744 16 17 18 19 16 H 0.000000 17 O 2.014165 0.000000 18 S 3.432309 1.667144 0.000000 19 O 3.813299 2.611374 1.459879 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637277 0.801426 0.196807 2 6 0 0.512129 -0.570665 0.484072 3 6 0 1.614068 -1.422528 0.302991 4 6 0 2.830175 -0.912408 -0.152866 5 6 0 2.954432 0.450927 -0.443295 6 6 0 1.860713 1.301248 -0.274740 7 1 0 1.518410 -2.485931 0.513484 8 1 0 3.681052 -1.578029 -0.288063 9 1 0 3.900292 0.847715 -0.806243 10 1 0 1.960283 2.359196 -0.514967 11 6 0 -0.793482 -1.109437 0.946450 12 1 0 -0.991348 -0.833058 1.998283 13 1 0 -0.838811 -2.212079 0.895317 14 6 0 -0.498947 1.757637 0.406055 15 1 0 -0.503672 2.145636 1.447027 16 1 0 -0.467116 2.609503 -0.305360 17 8 0 -1.815230 1.212104 0.230112 18 16 0 -2.119038 -0.392468 -0.105174 19 8 0 -1.816352 -0.755937 -1.486304 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773589 0.7852844 0.6574180 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 344.4213246983 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008411 -0.001477 -0.000453 Ang= -0.98 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) = -0.772029639117E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-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 -0.000372975 0.000488870 0.000311386 2 6 0.000708735 -0.000422653 0.000040537 3 6 -0.000090188 0.000164203 -0.000033738 4 6 0.000155991 -0.000254808 0.000048136 5 6 -0.000126800 -0.000211407 0.000028031 6 6 0.000055319 0.000317472 -0.000034328 7 1 0.000089586 -0.000088722 0.000034523 8 1 -0.000009192 0.000210241 -0.000047848 9 1 0.000028566 0.000208320 -0.000035831 10 1 -0.000068122 -0.000110334 0.000071139 11 6 -0.000061930 0.000494443 -0.001055798 12 1 0.000171260 -0.000199369 0.000031935 13 1 -0.000320527 -0.000014907 0.000364319 14 6 0.000318629 -0.001123189 -0.000833637 15 1 -0.000108500 0.000060544 -0.000085759 16 1 0.000090472 0.000105269 0.000063404 17 8 -0.001678814 0.000144296 0.000976304 18 16 0.001387055 0.000570999 -0.000970025 19 8 -0.000168565 -0.000339267 0.001127250 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678814 RMS 0.000491213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280920 RMS 0.000245838 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 15 16 DE= -1.68D-04 DEPred=-1.11D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-01 DXNew= 4.7507D+00 1.1957D+00 Trust test= 1.51D+00 RLast= 3.99D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00558 0.01133 0.01501 0.01541 Eigenvalues --- 0.02144 0.02154 0.02155 0.02156 0.02159 Eigenvalues --- 0.02165 0.03434 0.04343 0.05603 0.06623 Eigenvalues --- 0.06818 0.09180 0.10152 0.10541 0.12194 Eigenvalues --- 0.12546 0.15792 0.16000 0.16004 0.16018 Eigenvalues --- 0.16053 0.20454 0.21999 0.22032 0.22720 Eigenvalues --- 0.23748 0.24645 0.27807 0.29636 0.33495 Eigenvalues --- 0.33713 0.33726 0.33730 0.34235 0.35679 Eigenvalues --- 0.37231 0.37286 0.37657 0.40049 0.42266 Eigenvalues --- 0.44526 0.46217 0.46525 0.46830 0.52029 Eigenvalues --- 0.75671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.65804218D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75475 -0.16602 -0.67668 0.10264 -0.01469 Iteration 1 RMS(Cart)= 0.05215559 RMS(Int)= 0.00297913 Iteration 2 RMS(Cart)= 0.00296740 RMS(Int)= 0.00164588 Iteration 3 RMS(Cart)= 0.00000866 RMS(Int)= 0.00164587 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00164587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65963 0.00048 -0.00493 0.00236 -0.00317 2.65646 R2 2.65167 0.00016 0.00475 -0.00004 0.00435 2.65601 R3 2.83404 0.00061 0.00009 0.00380 0.00279 2.83683 R4 2.65420 0.00003 0.00322 -0.00012 0.00289 2.65709 R5 2.80845 -0.00044 0.00161 -0.00219 0.00055 2.80900 R6 2.63679 -0.00004 -0.00275 0.00001 -0.00237 2.63442 R7 2.05649 0.00009 0.00026 0.00019 0.00045 2.05694 R8 2.64458 0.00014 0.00253 -0.00062 0.00249 2.64708 R9 2.05739 0.00018 -0.00034 0.00069 0.00035 2.05774 R10 2.63729 0.00002 -0.00294 0.00022 -0.00250 2.63478 R11 2.05609 0.00017 -0.00013 0.00065 0.00052 2.05661 R12 2.05874 0.00006 0.00039 0.00000 0.00039 2.05914 R13 2.08889 0.00009 0.00097 0.00059 0.00157 2.09045 R14 2.08769 -0.00039 0.00216 -0.00180 0.00037 2.08805 R15 3.47271 -0.00038 -0.00733 -0.00371 -0.00966 3.46304 R16 2.09937 -0.00008 0.00034 0.00007 0.00041 2.09979 R17 2.09819 -0.00010 0.00108 -0.00015 0.00094 2.09913 R18 2.71303 -0.00064 -0.00129 -0.00238 -0.00503 2.70800 R19 3.15045 0.00128 -0.00138 0.00511 0.00339 3.15383 R20 2.75877 -0.00118 0.00084 -0.00073 0.00011 2.75888 A1 2.08677 -0.00009 -0.00150 -0.00105 -0.00150 2.08526 A2 2.12439 -0.00005 0.01861 0.00116 0.01518 2.13957 A3 2.07184 0.00014 -0.01710 -0.00009 -0.01364 2.05821 A4 2.08887 0.00000 0.00028 -0.00018 0.00016 2.08903 A5 2.08868 0.00005 0.00834 0.00151 0.00740 2.09609 A6 2.10537 -0.00006 -0.00856 -0.00122 -0.00743 2.09795 A7 2.09922 0.00000 0.00126 0.00053 0.00123 2.10045 A8 2.09296 -0.00009 -0.00183 -0.00076 -0.00231 2.09066 A9 2.09099 0.00009 0.00058 0.00023 0.00108 2.09207 A10 2.09594 0.00005 -0.00100 -0.00014 -0.00090 2.09505 A11 2.09233 0.00010 0.00135 0.00109 0.00231 2.09464 A12 2.09490 -0.00015 -0.00034 -0.00095 -0.00141 2.09348 A13 2.09314 0.00005 -0.00053 0.00013 -0.00032 2.09283 A14 2.09634 -0.00016 -0.00050 -0.00116 -0.00170 2.09464 A15 2.09368 0.00010 0.00104 0.00102 0.00202 2.09570 A16 2.10233 -0.00002 0.00148 0.00073 0.00134 2.10367 A17 2.09404 -0.00011 -0.00135 -0.00123 -0.00214 2.09190 A18 2.08681 0.00013 -0.00014 0.00050 0.00079 2.08761 A19 1.94192 0.00014 -0.00478 0.00076 -0.00427 1.93765 A20 1.96435 -0.00008 -0.00558 0.00185 -0.00321 1.96115 A21 1.89042 0.00012 0.01294 -0.00077 0.01143 1.90185 A22 1.86110 -0.00014 -0.00126 -0.00187 -0.00325 1.85786 A23 1.89427 -0.00025 -0.00394 -0.00097 -0.00504 1.88923 A24 1.91062 0.00021 0.00245 0.00092 0.00396 1.91458 A25 1.93547 -0.00010 0.00038 -0.00176 0.00078 1.93625 A26 1.95850 -0.00015 -0.00894 -0.00081 -0.00831 1.95019 A27 2.02111 0.00037 0.01563 0.00152 0.00895 2.03006 A28 1.90980 -0.00001 -0.00040 -0.00064 -0.00157 1.90823 A29 1.81692 -0.00017 -0.01402 0.00005 -0.01194 1.80498 A30 1.81244 0.00006 0.00706 0.00181 0.01210 1.82454 A31 2.16210 -0.00056 0.00101 -0.00261 -0.01112 2.15098 A32 1.70013 0.00037 -0.00722 0.00124 -0.01040 1.68972 A33 1.86993 -0.00019 0.00434 0.00031 0.00509 1.87502 A34 1.97372 -0.00021 0.00254 -0.00651 -0.00338 1.97035 D1 0.00619 0.00000 -0.00192 0.00034 -0.00148 0.00471 D2 -3.11112 0.00004 -0.00422 -0.00485 -0.00884 -3.11996 D3 -3.11450 -0.00008 -0.00205 -0.00096 -0.00349 -3.11799 D4 0.05137 -0.00003 -0.00435 -0.00615 -0.01085 0.04052 D5 -0.01429 0.00000 0.00040 0.00107 0.00129 -0.01300 D6 3.12387 0.00001 0.00053 0.00111 0.00149 3.12536 D7 3.10703 0.00007 0.00096 0.00234 0.00355 3.11058 D8 -0.03799 0.00008 0.00109 0.00238 0.00375 -0.03425 D9 1.52214 0.00020 0.10822 0.01440 0.12232 1.64446 D10 -2.61935 0.00000 0.10150 0.01171 0.11495 -2.50440 D11 -0.54273 0.00024 0.11541 0.01460 0.13118 -0.41156 D12 -1.59872 0.00013 0.10790 0.01312 0.12020 -1.47852 D13 0.54297 -0.00007 0.10118 0.01043 0.11283 0.65580 D14 2.61959 0.00017 0.11509 0.01333 0.12906 2.74865 D15 0.00572 0.00001 0.00235 -0.00193 0.00046 0.00617 D16 -3.12986 0.00000 0.00110 -0.00182 -0.00065 -3.13052 D17 3.12279 -0.00004 0.00493 0.00334 0.00803 3.13083 D18 -0.01279 -0.00004 0.00369 0.00345 0.00692 -0.00586 D19 -1.30442 -0.00008 -0.04340 0.00131 -0.04216 -1.34658 D20 2.89109 0.00006 -0.03450 0.00190 -0.03290 2.85819 D21 0.77627 -0.00023 -0.04289 0.00008 -0.04372 0.73255 D22 1.86169 -0.00004 -0.04586 -0.00394 -0.04967 1.81202 D23 -0.22598 0.00010 -0.03696 -0.00335 -0.04041 -0.26639 D24 -2.34081 -0.00018 -0.04535 -0.00517 -0.05123 -2.39204 D25 -0.00966 0.00000 -0.00127 0.00212 0.00076 -0.00890 D26 3.13835 0.00001 -0.00254 0.00277 0.00021 3.13856 D27 3.12593 0.00000 -0.00003 0.00200 0.00186 3.12779 D28 -0.00925 0.00001 -0.00130 0.00265 0.00131 -0.00793 D29 0.00159 -0.00001 -0.00027 -0.00070 -0.00095 0.00064 D30 -3.13318 0.00001 -0.00212 0.00085 -0.00119 -3.13437 D31 3.13676 -0.00002 0.00101 -0.00135 -0.00039 3.13637 D32 0.00199 0.00000 -0.00084 0.00020 -0.00063 0.00135 D33 0.01044 0.00001 0.00070 -0.00088 -0.00008 0.01036 D34 -3.12774 0.00000 0.00057 -0.00092 -0.00027 -3.12801 D35 -3.13797 -0.00001 0.00254 -0.00244 0.00015 -3.13782 D36 0.00704 -0.00002 0.00241 -0.00248 -0.00004 0.00700 D37 -1.02715 0.00006 -0.00080 -0.00208 -0.00140 -1.02855 D38 1.01478 -0.00007 0.00033 -0.00857 -0.00785 1.00693 D39 1.08333 0.00016 -0.00123 -0.00219 -0.00281 1.08052 D40 3.12526 0.00002 -0.00010 -0.00868 -0.00925 3.11600 D41 3.10832 -0.00004 -0.00358 -0.00445 -0.00734 3.10099 D42 -1.13293 -0.00017 -0.00245 -0.01094 -0.01378 -1.14672 D43 0.05568 -0.00011 -0.17298 -0.01653 -0.18893 -0.13325 D44 -2.07358 -0.00008 -0.17280 -0.01526 -0.18652 -2.26011 D45 2.21081 -0.00003 -0.16977 -0.01528 -0.18480 2.02601 D46 0.65058 -0.00004 0.11227 0.01090 0.12190 0.77248 D47 -1.30837 0.00005 0.11025 0.01197 0.12249 -1.18588 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.229717 0.001800 NO RMS Displacement 0.051921 0.001200 NO Predicted change in Energy=-9.033880D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.372133 0.626162 0.056160 2 6 0 -3.966554 0.613823 0.073186 3 6 0 -3.258206 1.824700 -0.021941 4 6 0 -3.942600 3.034803 -0.125375 5 6 0 -5.343155 3.048731 -0.145763 6 6 0 -6.051639 1.850831 -0.061701 7 1 0 -2.169759 1.816053 -0.019333 8 1 0 -3.388598 3.969592 -0.195904 9 1 0 -5.876960 3.993089 -0.233303 10 1 0 -7.140789 1.866285 -0.090828 11 6 0 -3.233552 -0.675744 0.169559 12 1 0 -3.249177 -1.064597 1.205064 13 1 0 -2.169520 -0.576571 -0.111359 14 6 0 -6.193273 -0.624087 0.183317 15 1 0 -6.485896 -0.801173 1.240524 16 1 0 -7.105710 -0.583078 -0.448882 17 8 0 -5.549601 -1.847851 -0.193005 18 16 0 -4.047341 -1.906162 -0.917688 19 8 0 -4.048412 -1.360307 -2.271741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405737 0.000000 3 C 2.431313 1.406069 0.000000 4 C 2.806791 2.429228 1.394074 0.000000 5 C 2.431142 2.805663 2.420867 1.400773 0.000000 6 C 1.405502 2.428161 2.793839 2.419482 1.394267 7 H 3.417125 2.163883 1.088484 2.153964 3.406747 8 H 3.895700 3.415792 2.155882 1.088909 2.161202 9 H 3.416846 3.893973 3.406532 2.161414 1.088312 10 H 2.165099 3.416333 3.883417 3.405149 2.152367 11 C 2.506261 1.486459 2.507888 3.789181 4.292035 12 H 2.947132 2.147759 3.139054 4.365316 4.809255 13 H 3.425108 2.163429 2.638056 4.023187 4.818294 14 C 1.501187 2.550065 3.827965 4.306774 3.784255 15 H 2.163439 3.116404 4.348220 4.800911 4.248459 16 H 2.173158 3.399916 4.558833 4.816532 4.048273 17 O 2.492853 2.938832 4.332135 5.140753 4.901160 18 S 3.019290 2.709000 3.917197 5.005184 5.179378 19 O 3.334280 3.066361 3.978731 4.892349 5.063177 6 7 8 9 10 6 C 0.000000 7 H 3.882267 0.000000 8 H 3.405723 2.480823 0.000000 9 H 2.156207 4.304487 2.488754 0.000000 10 H 1.089648 4.971798 4.302775 2.478075 0.000000 11 C 3.791923 2.715950 4.662269 5.380325 4.668641 12 H 4.237713 3.310956 5.227352 5.878293 5.041235 13 H 4.578821 2.394393 4.707537 5.885727 5.539087 14 C 2.491047 4.709991 5.395545 4.646713 2.678600 15 H 2.986218 5.202514 5.866582 5.052516 3.052329 16 H 2.680464 5.504902 5.882833 4.743164 2.475644 17 O 3.734908 4.987754 6.205851 5.850245 4.041921 18 S 4.343376 4.264649 5.956458 6.214261 4.948178 19 O 4.382762 4.323417 5.757802 6.013125 4.972934 11 12 13 14 15 11 C 0.000000 12 H 1.106219 0.000000 13 H 1.104950 1.771101 0.000000 14 C 2.960204 3.147335 4.034809 0.000000 15 H 3.426433 3.247615 4.528702 1.111159 0.000000 16 H 3.922329 4.223771 4.947720 1.110810 1.812685 17 O 2.620949 2.803575 3.612170 1.433014 2.006786 18 S 1.832563 2.418961 2.438071 2.731474 3.438812 19 O 2.663188 3.579720 2.968455 3.342119 4.311609 16 17 18 19 16 H 0.000000 17 O 2.021534 0.000000 18 S 3.365108 1.668937 0.000000 19 O 3.643347 2.610060 1.459937 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633206 0.788483 0.185489 2 6 0 0.517750 -0.587042 0.451374 3 6 0 1.632711 -1.425957 0.277843 4 6 0 2.850927 -0.899163 -0.148633 5 6 0 2.966936 0.470726 -0.417164 6 6 0 1.862646 1.306633 -0.256592 7 1 0 1.542230 -2.492914 0.473328 8 1 0 3.711667 -1.553365 -0.278518 9 1 0 3.916338 0.880458 -0.756545 10 1 0 1.954927 2.369327 -0.479072 11 6 0 -0.783311 -1.154236 0.893067 12 1 0 -0.970923 -0.932500 1.960474 13 1 0 -0.818926 -2.253886 0.791015 14 6 0 -0.505835 1.747387 0.376929 15 1 0 -0.460957 2.221976 1.380635 16 1 0 -0.513825 2.537759 -0.403549 17 8 0 -1.823380 1.185506 0.333389 18 16 0 -2.128845 -0.398309 -0.095063 19 8 0 -1.845269 -0.671119 -1.500970 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0000020 0.7788004 0.6528356 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 344.3093473191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.010981 -0.001445 -0.001069 Ang= -1.28 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) = -0.773491604839E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-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 -0.001064887 0.000974842 0.000505212 2 6 0.000757814 -0.000312218 0.000011792 3 6 -0.000128544 -0.000179349 -0.000003008 4 6 -0.000418989 0.000029219 -0.000000399 5 6 0.000460400 0.000053949 -0.000038870 6 6 0.000265988 -0.000392984 0.000013700 7 1 -0.000013222 0.000019773 0.000024651 8 1 -0.000003118 0.000026568 -0.000022169 9 1 0.000009181 0.000020241 -0.000014329 10 1 0.000040704 -0.000030216 0.000080314 11 6 0.000581334 0.000839598 -0.000473340 12 1 0.000139107 -0.000127375 0.000214369 13 1 -0.000237499 -0.000124631 0.000127802 14 6 -0.000158875 -0.000475413 -0.000620189 15 1 -0.000080743 0.000171907 0.000119525 16 1 0.000104022 0.000094459 -0.000043215 17 8 -0.001364391 -0.000161819 0.000542503 18 16 0.001275109 -0.000321383 -0.000934534 19 8 -0.000163390 -0.000105167 0.000510187 ------------------------------------------------------------------- Cartesian Forces: Max 0.001364391 RMS 0.000437650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001431054 RMS 0.000220950 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 16 17 DE= -1.46D-04 DEPred=-9.03D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-01 DXNew= 4.7507D+00 1.4625D+00 Trust test= 1.62D+00 RLast= 4.88D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00597 0.01164 0.01507 0.01545 Eigenvalues --- 0.02144 0.02154 0.02155 0.02158 0.02159 Eigenvalues --- 0.02165 0.03385 0.04315 0.05488 0.06635 Eigenvalues --- 0.06809 0.09267 0.10127 0.10659 0.12174 Eigenvalues --- 0.12523 0.15712 0.16000 0.16002 0.16030 Eigenvalues --- 0.16139 0.20373 0.21940 0.22001 0.22727 Eigenvalues --- 0.23849 0.24655 0.28537 0.29577 0.33560 Eigenvalues --- 0.33713 0.33727 0.33731 0.34395 0.35771 Eigenvalues --- 0.37236 0.37288 0.37626 0.40281 0.42311 Eigenvalues --- 0.45417 0.46525 0.46760 0.49408 0.51873 Eigenvalues --- 0.77224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.74859296D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78491 0.85680 -0.22223 -0.36280 -0.05668 Iteration 1 RMS(Cart)= 0.03515493 RMS(Int)= 0.00248841 Iteration 2 RMS(Cart)= 0.00129701 RMS(Int)= 0.00224025 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00224025 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00224025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65646 0.00081 -0.00364 0.00257 -0.00187 2.65459 R2 2.65601 -0.00047 0.00316 -0.00088 0.00177 2.65778 R3 2.83683 0.00039 -0.00055 0.00304 0.00098 2.83781 R4 2.65709 -0.00017 0.00228 -0.00039 0.00160 2.65869 R5 2.80900 -0.00012 0.00128 -0.00150 0.00137 2.81037 R6 2.63442 0.00004 -0.00186 0.00014 -0.00120 2.63322 R7 2.05694 -0.00001 -0.00005 0.00019 0.00013 2.05707 R8 2.64708 -0.00043 0.00141 -0.00118 0.00103 2.64810 R9 2.05774 0.00002 -0.00056 0.00054 -0.00002 2.05772 R10 2.63478 0.00010 -0.00200 0.00034 -0.00138 2.63340 R11 2.05661 0.00001 -0.00040 0.00050 0.00009 2.05671 R12 2.05914 -0.00004 0.00008 -0.00001 0.00007 2.05921 R13 2.09045 0.00024 0.00072 0.00056 0.00128 2.09173 R14 2.08805 -0.00027 0.00226 -0.00189 0.00037 2.08842 R15 3.46304 0.00039 -0.00359 -0.00216 -0.00400 3.45904 R16 2.09979 0.00011 0.00072 -0.00021 0.00051 2.10030 R17 2.09913 -0.00006 0.00111 -0.00043 0.00068 2.09981 R18 2.70800 0.00018 0.00059 -0.00169 -0.00288 2.70512 R19 3.15383 0.00143 -0.00342 0.00668 0.00280 3.15664 R20 2.75888 -0.00051 0.00138 -0.00048 0.00091 2.75979 A1 2.08526 -0.00008 -0.00116 -0.00076 -0.00048 2.08479 A2 2.13957 -0.00003 0.01382 0.00072 0.00816 2.14773 A3 2.05821 0.00012 -0.01267 0.00011 -0.00763 2.05058 A4 2.08903 -0.00018 0.00004 -0.00058 -0.00048 2.08855 A5 2.09609 0.00029 0.00647 0.00203 0.00515 2.10124 A6 2.09795 -0.00011 -0.00646 -0.00139 -0.00461 2.09334 A7 2.10045 0.00007 0.00111 0.00067 0.00102 2.10146 A8 2.09066 -0.00002 -0.00104 -0.00050 -0.00116 2.08949 A9 2.09207 -0.00005 -0.00007 -0.00017 0.00015 2.09222 A10 2.09505 0.00005 -0.00082 -0.00013 -0.00061 2.09444 A11 2.09464 -0.00001 0.00056 0.00073 0.00112 2.09576 A12 2.09348 -0.00004 0.00026 -0.00059 -0.00051 2.09298 A13 2.09283 0.00006 -0.00050 0.00005 -0.00033 2.09250 A14 2.09464 -0.00005 0.00019 -0.00073 -0.00061 2.09403 A15 2.09570 -0.00001 0.00032 0.00068 0.00095 2.09665 A16 2.10367 0.00009 0.00132 0.00077 0.00089 2.10455 A17 2.09190 -0.00008 -0.00063 -0.00105 -0.00108 2.09082 A18 2.08761 -0.00001 -0.00069 0.00027 0.00019 2.08780 A19 1.93765 0.00002 -0.00366 0.00066 -0.00341 1.93424 A20 1.96115 0.00014 -0.00392 0.00174 -0.00140 1.95974 A21 1.90185 -0.00007 0.00856 0.00004 0.00766 1.90951 A22 1.85786 -0.00009 0.00065 -0.00167 -0.00118 1.85667 A23 1.88923 -0.00006 -0.00170 -0.00069 -0.00258 1.88665 A24 1.91458 0.00005 -0.00002 -0.00019 0.00059 1.91517 A25 1.93625 -0.00018 0.00033 -0.00233 0.00102 1.93727 A26 1.95019 -0.00012 -0.00593 -0.00106 -0.00502 1.94517 A27 2.03006 0.00014 0.01103 0.00184 0.00161 2.03168 A28 1.90823 0.00007 0.00053 -0.00032 -0.00049 1.90774 A29 1.80498 0.00002 -0.00948 0.00063 -0.00582 1.79916 A30 1.82454 0.00011 0.00327 0.00147 0.00894 1.83348 A31 2.15098 -0.00029 0.00517 -0.00259 -0.01022 2.14077 A32 1.68972 0.00025 -0.00379 0.00249 -0.00733 1.68239 A33 1.87502 -0.00010 0.00261 -0.00043 0.00269 1.87771 A34 1.97035 -0.00030 0.00244 -0.00709 -0.00390 1.96645 D1 0.00471 0.00001 -0.00096 0.00036 -0.00056 0.00416 D2 -3.11996 0.00007 -0.00243 -0.00373 -0.00609 -3.12605 D3 -3.11799 -0.00013 -0.00003 -0.00406 -0.00479 -3.12278 D4 0.04052 -0.00008 -0.00151 -0.00815 -0.01032 0.03020 D5 -0.01300 -0.00001 -0.00008 0.00105 0.00083 -0.01217 D6 3.12536 0.00000 -0.00019 0.00110 0.00074 3.12610 D7 3.11058 0.00013 -0.00067 0.00527 0.00500 3.11558 D8 -0.03425 0.00013 -0.00079 0.00532 0.00490 -0.02934 D9 1.64446 0.00025 0.06937 0.01433 0.08316 1.72762 D10 -2.50440 0.00012 0.06600 0.01151 0.07973 -2.42467 D11 -0.41156 0.00027 0.07385 0.01400 0.08891 -0.32265 D12 -1.47852 0.00011 0.07016 0.00998 0.07894 -1.39958 D13 0.65580 -0.00002 0.06679 0.00716 0.07551 0.73131 D14 2.74865 0.00013 0.07464 0.00965 0.08469 2.83333 D15 0.00617 0.00000 0.00149 -0.00179 -0.00020 0.00597 D16 -3.13052 0.00000 0.00088 -0.00179 -0.00083 -3.13135 D17 3.13083 -0.00006 0.00324 0.00234 0.00540 3.13623 D18 -0.00586 -0.00005 0.00262 0.00234 0.00477 -0.00109 D19 -1.34658 -0.00008 -0.03001 0.00037 -0.02967 -1.37625 D20 2.85819 -0.00007 -0.02548 0.00088 -0.02492 2.83328 D21 0.73255 -0.00018 -0.02883 -0.00005 -0.03010 0.70245 D22 1.81202 -0.00002 -0.03163 -0.00374 -0.03526 1.77676 D23 -0.26639 -0.00001 -0.02710 -0.00324 -0.03051 -0.29690 D24 -2.39204 -0.00012 -0.03045 -0.00417 -0.03569 -2.42773 D25 -0.00890 0.00000 -0.00101 0.00180 0.00069 -0.00821 D26 3.13856 0.00001 -0.00177 0.00206 0.00025 3.13882 D27 3.12779 -0.00001 -0.00040 0.00180 0.00131 3.12910 D28 -0.00793 0.00001 -0.00116 0.00206 0.00088 -0.00705 D29 0.00064 0.00000 -0.00003 -0.00038 -0.00041 0.00023 D30 -3.13437 0.00001 -0.00115 0.00026 -0.00081 -3.13519 D31 3.13637 -0.00001 0.00074 -0.00064 0.00003 3.13640 D32 0.00135 0.00000 -0.00039 0.00000 -0.00037 0.00098 D33 0.01036 0.00000 0.00057 -0.00104 -0.00035 0.01001 D34 -3.12801 0.00000 0.00068 -0.00109 -0.00026 -3.12827 D35 -3.13782 -0.00001 0.00169 -0.00169 0.00004 -3.13777 D36 0.00700 -0.00001 0.00181 -0.00173 0.00014 0.00714 D37 -1.02855 0.00025 0.00066 0.00219 0.00499 -1.02356 D38 1.00693 0.00000 0.00257 -0.00463 -0.00148 1.00545 D39 1.08052 0.00020 0.00032 0.00260 0.00382 1.08434 D40 3.11600 -0.00005 0.00222 -0.00422 -0.00265 3.11335 D41 3.10099 0.00009 0.00014 0.00013 0.00129 3.10228 D42 -1.14672 -0.00017 0.00205 -0.00669 -0.00518 -1.15190 D43 -0.13325 -0.00007 -0.11161 -0.01022 -0.12075 -0.25400 D44 -2.26011 0.00007 -0.11191 -0.00882 -0.11874 -2.37885 D45 2.02601 -0.00005 -0.11019 -0.00928 -0.11928 1.90673 D46 0.77248 -0.00008 0.07201 0.00356 0.07368 0.84616 D47 -1.18588 0.00000 0.07024 0.00493 0.07548 -1.11040 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.149934 0.001800 NO RMS Displacement 0.035060 0.001200 NO Predicted change in Energy=-8.143857D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367672 0.624902 0.051900 2 6 0 -3.963019 0.614618 0.064709 3 6 0 -3.256963 1.828417 -0.022409 4 6 0 -3.942540 3.038079 -0.113920 5 6 0 -5.343720 3.049948 -0.129516 6 6 0 -6.049271 1.850654 -0.053115 7 1 0 -2.168436 1.820754 -0.022218 8 1 0 -3.390725 3.974578 -0.178488 9 1 0 -5.878744 3.994549 -0.207026 10 1 0 -7.138587 1.864062 -0.078188 11 6 0 -3.220816 -0.670951 0.155079 12 1 0 -3.206499 -1.044659 1.196883 13 1 0 -2.164666 -0.567707 -0.153523 14 6 0 -6.196998 -0.621981 0.164249 15 1 0 -6.560626 -0.766034 1.204586 16 1 0 -7.065623 -0.596023 -0.528223 17 8 0 -5.531502 -1.857001 -0.120358 18 16 0 -4.049507 -1.926297 -0.887947 19 8 0 -4.096962 -1.405406 -2.251487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404749 0.000000 3 C 2.430856 1.406916 0.000000 4 C 2.807475 2.430122 1.393439 0.000000 5 C 2.431940 2.806223 2.420364 1.401316 0.000000 6 C 1.406439 2.427780 2.792565 2.419089 1.393537 7 H 3.416236 2.163989 1.088554 2.153540 3.406590 8 H 3.896374 3.417016 2.155982 1.088899 2.161372 9 H 3.418005 3.894584 3.405870 2.161571 1.088362 10 H 2.165312 3.415517 3.882188 3.405041 2.151862 11 C 2.509756 1.487185 2.505923 3.788159 4.293343 12 H 2.961265 2.146471 3.121503 4.350713 4.805501 13 H 3.423998 2.163236 2.636610 4.020460 4.816055 14 C 1.501706 2.555337 3.831853 4.307667 3.781196 15 H 2.164839 3.154850 4.376172 4.802510 4.221659 16 H 2.170308 3.382805 4.543088 4.809573 4.051793 17 O 2.493262 2.933136 4.331908 5.146518 4.910549 18 S 3.021505 2.715010 3.933848 5.025494 5.197424 19 O 3.323018 3.076231 4.016466 4.933315 5.089926 6 7 8 9 10 6 C 0.000000 7 H 3.881073 0.000000 8 H 3.405091 2.481404 0.000000 9 H 2.156167 4.304176 2.488263 0.000000 10 H 1.089687 4.970655 4.302419 2.478463 0.000000 11 C 3.794996 2.710633 4.660587 5.381691 4.672219 12 H 4.245784 3.282434 5.207525 5.874136 5.054480 13 H 4.576976 2.392070 4.704912 5.883147 5.537062 14 C 2.486562 4.714980 5.396387 4.642357 2.669414 15 H 2.947940 5.242886 5.868098 5.012062 2.982776 16 H 2.691640 5.484459 5.875167 4.752390 2.501974 17 O 3.744237 4.984549 6.212376 5.862485 4.053493 18 S 4.354464 4.281157 5.979771 6.234275 4.956304 19 O 4.387058 4.370007 5.808642 6.042689 4.966299 11 12 13 14 15 11 C 0.000000 12 H 1.106896 0.000000 13 H 1.105146 1.771016 0.000000 14 C 2.976599 3.191876 4.045198 0.000000 15 H 3.502119 3.365688 4.605243 1.111430 0.000000 16 H 3.905772 4.250894 4.915341 1.111171 1.812885 17 O 2.611867 2.792967 3.605407 1.431489 2.001195 18 S 1.830444 2.415464 2.436754 2.723982 3.468519 19 O 2.664322 3.579709 2.972702 3.295404 4.292188 16 17 18 19 16 H 0.000000 17 O 2.027300 0.000000 18 S 3.316019 1.670420 0.000000 19 O 3.526710 2.608362 1.460417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632100 0.780029 0.178412 2 6 0 0.521525 -0.597852 0.428484 3 6 0 1.644364 -1.428551 0.259406 4 6 0 2.864208 -0.891419 -0.146969 5 6 0 2.975577 0.482462 -0.399430 6 6 0 1.864981 1.309557 -0.243105 7 1 0 1.557209 -2.497847 0.443689 8 1 0 3.730491 -1.538879 -0.273662 9 1 0 3.927008 0.900651 -0.722583 10 1 0 1.953312 2.375251 -0.452654 11 6 0 -0.777110 -1.183114 0.855957 12 1 0 -0.955559 -1.000393 1.932984 13 1 0 -0.809177 -2.278926 0.716258 14 6 0 -0.509580 1.739119 0.356833 15 1 0 -0.435418 2.269834 1.330547 16 1 0 -0.546225 2.484832 -0.466131 17 8 0 -1.821086 1.166962 0.398677 18 16 0 -2.136830 -0.399934 -0.086549 19 8 0 -1.870010 -0.614082 -1.506326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0160307 0.7744311 0.6497227 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 344.2463651352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007392 -0.001183 -0.000358 Ang= -0.86 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) = -0.774409485241E-01 A.U. after 17 cycles NFock= 16 Conv=0.26D-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 -0.001306008 0.001251275 0.000630116 2 6 0.001098164 -0.000436370 0.000025690 3 6 -0.000090916 -0.000412352 0.000012820 4 6 -0.000654630 0.000136937 -0.000016330 5 6 0.000715443 0.000237183 -0.000058265 6 6 0.000248853 -0.000567513 0.000007293 7 1 -0.000029190 0.000052193 0.000018530 8 1 0.000019877 -0.000020533 -0.000016951 9 1 -0.000010973 -0.000024867 -0.000012617 10 1 0.000041648 0.000004364 0.000091191 11 6 0.000772502 0.001060350 -0.000376255 12 1 0.000132644 -0.000072871 0.000171487 13 1 -0.000263106 -0.000088712 0.000067568 14 6 -0.000445213 -0.000344634 -0.000593447 15 1 -0.000049358 0.000150371 0.000102077 16 1 0.000153721 0.000028407 -0.000061983 17 8 -0.001615780 -0.000463340 0.000534690 18 16 0.001449296 -0.000359716 -0.000944524 19 8 -0.000166974 -0.000130171 0.000418910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001615780 RMS 0.000527260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001724525 RMS 0.000280951 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 17 18 DE= -9.18D-05 DEPred=-8.14D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.7507D+00 9.5417D-01 Trust test= 1.13D+00 RLast= 3.18D-01 DXMaxT set to 2.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00703 0.01256 0.01543 0.01633 Eigenvalues --- 0.02144 0.02154 0.02155 0.02158 0.02164 Eigenvalues --- 0.02167 0.03506 0.04280 0.05337 0.06693 Eigenvalues --- 0.07026 0.09334 0.10136 0.10582 0.12156 Eigenvalues --- 0.12462 0.15748 0.16000 0.16003 0.16028 Eigenvalues --- 0.16290 0.19876 0.21939 0.22014 0.22748 Eigenvalues --- 0.23950 0.24718 0.28584 0.31988 0.33597 Eigenvalues --- 0.33713 0.33729 0.33742 0.34436 0.36342 Eigenvalues --- 0.37247 0.37295 0.37655 0.40116 0.42474 Eigenvalues --- 0.45426 0.46592 0.46743 0.51009 0.58327 Eigenvalues --- 0.74431 Eigenvalue 1 is 1.67D-05 Eigenvector: D43 D45 D44 D11 D14 1 -0.37447 -0.37042 -0.36799 0.28594 0.26923 D9 D10 D12 D13 D47 1 0.26751 0.25801 0.25080 0.24129 0.22371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.36918877D-05. DidBck=F Rises=F En-DIIS coefs: 0.80509 0.00000 0.00000 0.00000 0.19491 Iteration 1 RMS(Cart)= 0.12026107 RMS(Int)= 0.31435128 Iteration 2 RMS(Cart)= 0.10519104 RMS(Int)= 0.24286583 Iteration 3 RMS(Cart)= 0.08363444 RMS(Int)= 0.17676019 Iteration 4 RMS(Cart)= 0.07406122 RMS(Int)= 0.11762164 Iteration 5 RMS(Cart)= 0.07061624 RMS(Int)= 0.07245662 Iteration 6 RMS(Cart)= 0.04098375 RMS(Int)= 0.05438511 Iteration 7 RMS(Cart)= 0.01744116 RMS(Int)= 0.05285801 Iteration 8 RMS(Cart)= 0.00194853 RMS(Int)= 0.05282022 Iteration 9 RMS(Cart)= 0.00098850 RMS(Int)= 0.05281299 Iteration 10 RMS(Cart)= 0.00050930 RMS(Int)= 0.05281108 Iteration 11 RMS(Cart)= 0.00026051 RMS(Int)= 0.05281062 Iteration 12 RMS(Cart)= 0.00013338 RMS(Int)= 0.05281052 Iteration 13 RMS(Cart)= 0.00006830 RMS(Int)= 0.05281050 Iteration 14 RMS(Cart)= 0.00003498 RMS(Int)= 0.05281051 Iteration 15 RMS(Cart)= 0.00001792 RMS(Int)= 0.05281051 Iteration 16 RMS(Cart)= 0.00000918 RMS(Int)= 0.05281051 Iteration 17 RMS(Cart)= 0.00000470 RMS(Int)= 0.05281051 Iteration 18 RMS(Cart)= 0.00000241 RMS(Int)= 0.05281052 Iteration 19 RMS(Cart)= 0.00000123 RMS(Int)= 0.05281052 Iteration 20 RMS(Cart)= 0.00000063 RMS(Int)= 0.05281052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65459 0.00113 0.00248 -0.02518 -0.03632 2.61827 R2 2.65778 -0.00051 -0.00264 0.02331 0.00750 2.66528 R3 2.83781 0.00065 -0.00079 0.01652 -0.02804 2.80978 R4 2.65869 -0.00030 -0.00186 0.02079 0.01213 2.67082 R5 2.81037 -0.00029 -0.00078 0.01606 0.06674 2.87712 R6 2.63322 0.00013 0.00145 -0.01619 -0.00175 2.63147 R7 2.05707 -0.00003 -0.00016 0.00221 0.00205 2.05912 R8 2.64810 -0.00059 -0.00143 0.01362 0.03204 2.68014 R9 2.05772 -0.00001 0.00008 0.00020 0.00027 2.05799 R10 2.63340 0.00025 0.00157 -0.01812 -0.00974 2.62366 R11 2.05671 -0.00002 -0.00005 0.00169 0.00164 2.05835 R12 2.05921 -0.00004 -0.00019 0.00141 0.00122 2.06043 R13 2.09173 0.00019 -0.00085 0.01714 0.01629 2.10802 R14 2.08842 -0.00028 -0.00090 0.00459 0.00369 2.09211 R15 3.45904 0.00057 0.00463 -0.05865 -0.01733 3.44171 R16 2.10030 0.00009 -0.00038 0.00484 0.00446 2.10476 R17 2.09981 -0.00008 -0.00070 0.00853 0.00783 2.10764 R18 2.70512 0.00046 0.00174 -0.04294 -0.08584 2.61928 R19 3.15664 0.00172 -0.00035 0.05912 0.04292 3.19956 R20 2.75979 -0.00043 -0.00068 0.01064 0.00996 2.76975 A1 2.08479 -0.00014 0.00088 -0.00501 0.03341 2.11820 A2 2.14773 -0.00006 -0.01038 0.10128 -0.06785 2.07988 A3 2.05058 0.00020 0.00948 -0.09534 0.03321 2.08379 A4 2.08855 -0.00020 0.00000 -0.00655 -0.00880 2.07975 A5 2.10124 0.00042 -0.00516 0.06945 -0.00864 2.09259 A6 2.09334 -0.00022 0.00511 -0.06211 0.01483 2.10817 A7 2.10146 0.00009 -0.00089 0.01296 -0.00561 2.09585 A8 2.08949 0.00001 0.00121 -0.01530 -0.00523 2.08426 A9 2.09222 -0.00010 -0.00032 0.00238 0.01082 2.10304 A10 2.09444 0.00008 0.00064 -0.00741 0.00252 2.09696 A11 2.09576 -0.00007 -0.00102 0.01487 0.00920 2.10495 A12 2.09298 -0.00001 0.00038 -0.00743 -0.01171 2.08127 A13 2.09250 0.00007 0.00033 -0.00429 -0.00089 2.09160 A14 2.09403 -0.00001 0.00050 -0.00874 -0.00977 2.08426 A15 2.09665 -0.00006 -0.00083 0.01305 0.01068 2.10732 A16 2.10455 0.00010 -0.00096 0.01044 -0.02061 2.08394 A17 2.09082 -0.00005 0.00099 -0.01448 0.00156 2.09239 A18 2.08780 -0.00005 -0.00003 0.00404 0.01902 2.10682 A19 1.93424 0.00000 0.00309 -0.04792 -0.04692 1.88732 A20 1.95974 0.00014 0.00257 -0.02300 0.00268 1.96243 A21 1.90951 -0.00012 -0.00752 0.11607 0.06581 1.97532 A22 1.85667 -0.00006 0.00090 -0.01925 -0.02352 1.83316 A23 1.88665 -0.00004 0.00245 -0.03760 -0.02336 1.86328 A24 1.91517 0.00008 -0.00131 0.00647 0.01806 1.93323 A25 1.93727 -0.00015 -0.00052 0.01510 0.11264 2.04991 A26 1.94517 -0.00008 0.00523 -0.06514 -0.04403 1.90114 A27 2.03168 0.00009 -0.00665 0.01017 -0.24878 1.78289 A28 1.90774 0.00008 0.00032 -0.00699 -0.01906 1.88868 A29 1.79916 -0.00002 0.00768 -0.07276 0.04188 1.84104 A30 1.83348 0.00010 -0.00602 0.12345 0.16952 2.00300 A31 2.14077 -0.00038 0.00338 -0.15773 -0.39299 1.74778 A32 1.68239 0.00039 0.00534 -0.08341 -0.19754 1.48485 A33 1.87771 -0.00007 -0.00280 0.04090 -0.01029 1.86742 A34 1.96645 -0.00036 0.00060 -0.07023 -0.05768 1.90877 D1 0.00416 0.00001 0.00092 -0.00768 -0.01495 -0.01080 D2 -3.12605 0.00009 0.00419 -0.08713 -0.10409 3.05305 D3 -3.12278 -0.00019 0.00206 -0.08428 -0.08529 3.07512 D4 0.03020 -0.00010 0.00533 -0.16373 -0.17442 -0.14423 D5 -0.01217 -0.00001 -0.00047 0.01077 0.01818 0.00601 D6 3.12610 -0.00001 -0.00053 0.00938 0.01232 3.13842 D7 3.11558 0.00017 -0.00178 0.08474 0.08783 -3.07978 D8 -0.02934 0.00017 -0.00183 0.08336 0.08197 0.05263 D9 1.72762 0.00026 -0.07238 1.13290 1.02129 2.74891 D10 -2.42467 0.00021 -0.06860 1.08902 1.04414 -1.38053 D11 -0.32265 0.00035 -0.07743 1.20994 1.06776 0.74511 D12 -1.39958 0.00008 -0.07117 1.05704 0.95233 -0.44725 D13 0.73131 0.00002 -0.06739 1.01315 0.97518 1.70650 D14 2.83333 0.00016 -0.07622 1.13408 0.99880 -2.45105 D15 0.00597 0.00000 -0.00074 -0.00251 -0.00039 0.00558 D16 -3.13135 0.00001 -0.00002 -0.01117 -0.01264 3.13920 D17 3.13623 -0.00008 -0.00417 0.07744 0.08941 -3.05755 D18 -0.00109 -0.00007 -0.00345 0.06878 0.07716 0.07607 D19 -1.37625 -0.00010 0.02741 -0.41573 -0.37285 -1.74910 D20 2.83328 -0.00011 0.02233 -0.34376 -0.31507 2.51820 D21 0.70245 -0.00022 0.02752 -0.41831 -0.39115 0.31129 D22 1.77676 -0.00002 0.03078 -0.49576 -0.46331 1.31345 D23 -0.29690 -0.00003 0.02570 -0.42379 -0.40553 -0.70243 D24 -2.42773 -0.00014 0.03089 -0.49834 -0.48161 -2.90934 D25 -0.00821 -0.00001 0.00012 0.00967 0.01247 0.00425 D26 3.13882 0.00001 0.00067 0.00353 0.00300 -3.14137 D27 3.12910 -0.00002 -0.00060 0.01830 0.02480 -3.12928 D28 -0.00705 0.00000 -0.00005 0.01215 0.01534 0.00828 D29 0.00023 0.00000 0.00033 -0.00659 -0.00931 -0.00908 D30 -3.13519 0.00002 0.00096 -0.01154 -0.01299 3.13501 D31 3.13640 -0.00002 -0.00023 -0.00038 0.00010 3.13649 D32 0.00098 0.00000 0.00041 -0.00533 -0.00359 -0.00260 D33 0.01001 0.00001 -0.00015 -0.00369 -0.00601 0.00400 D34 -3.12827 0.00001 -0.00010 -0.00226 -0.00007 -3.12833 D35 -3.13777 -0.00001 -0.00078 0.00119 -0.00235 -3.14012 D36 0.00714 -0.00001 -0.00072 0.00261 0.00359 0.01073 D37 -1.02356 0.00028 -0.00084 0.11908 0.16035 -0.86321 D38 1.00545 0.00003 0.00117 0.02022 0.02963 1.03508 D39 1.08434 0.00019 -0.00010 0.10670 0.12679 1.21113 D40 3.11335 -0.00007 0.00191 0.00784 -0.00393 3.10942 D41 3.10228 0.00013 0.00163 0.06642 0.09538 -3.08553 D42 -1.15190 -0.00012 0.00364 -0.03244 -0.03534 -1.18724 D43 -0.25400 -0.00004 0.11200 -1.57445 -1.34204 -1.59605 D44 -2.37885 0.00011 0.11110 -1.54640 -1.36913 2.53521 D45 1.90673 -0.00001 0.11009 -1.55613 -1.44864 0.45809 D46 0.84616 -0.00013 -0.07144 0.91521 0.71292 1.55909 D47 -1.11040 -0.00013 -0.07115 0.93112 0.81418 -0.29622 Item Value Threshold Converged? Maximum Force 0.001725 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 1.779144 0.001800 NO RMS Displacement 0.444282 0.001200 NO Predicted change in Energy=-1.156271D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.338763 0.664035 -0.009308 2 6 0 -3.954236 0.651112 -0.060385 3 6 0 -3.253100 1.878195 -0.046524 4 6 0 -3.951848 3.080608 0.024497 5 6 0 -5.368679 3.078375 0.088370 6 6 0 -6.059183 1.874037 0.069036 7 1 0 -2.164128 1.872868 -0.084266 8 1 0 -3.420215 4.031008 0.035498 9 1 0 -5.902969 4.025570 0.149843 10 1 0 -7.148775 1.856223 0.105026 11 6 0 -3.205981 -0.674434 -0.027812 12 1 0 -2.832872 -0.837105 1.010795 13 1 0 -2.297672 -0.662620 -0.660663 14 6 0 -6.079658 -0.621162 -0.109933 15 1 0 -7.113015 -0.651923 0.304502 16 1 0 -6.124140 -0.930233 -1.180643 17 8 0 -5.329426 -1.454978 0.704360 18 16 0 -4.259569 -2.102559 -0.437019 19 8 0 -4.788647 -1.872519 -1.784387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385530 0.000000 3 C 2.413619 1.413335 0.000000 4 C 2.786485 2.430980 1.392512 0.000000 5 C 2.416500 2.813252 2.436042 1.418271 0.000000 6 C 1.410406 2.437847 2.808464 2.428715 1.388381 7 H 3.397824 2.167429 1.089639 2.160188 3.428148 8 H 3.875480 3.423167 2.160847 1.089044 2.169520 9 H 3.412268 3.902400 3.416371 2.171529 1.089231 10 H 2.170375 3.418294 3.898683 3.424316 2.159323 11 C 2.518055 1.522504 2.553132 3.828759 4.332936 12 H 3.094111 2.149342 2.944038 4.192059 4.755225 13 H 3.381200 2.197824 2.783119 4.149398 4.897671 14 C 1.486870 2.477611 3.773623 4.271855 3.772452 15 H 2.231186 3.436412 4.628570 4.899302 4.123657 16 H 2.128505 2.909315 4.173292 4.717845 4.272008 17 O 2.235985 2.628992 3.998124 4.788682 4.575181 18 S 3.000273 2.796029 4.124544 5.212764 5.324306 19 O 3.144462 3.168143 4.409753 5.339078 5.324942 6 7 8 9 10 6 C 0.000000 7 H 3.898071 0.000000 8 H 3.408490 2.499933 0.000000 9 H 2.158710 4.320633 2.485392 0.000000 10 H 1.090332 4.988268 4.317023 2.502020 0.000000 11 C 3.826858 2.752707 4.710742 5.421748 4.686950 12 H 4.318133 2.998388 4.999470 5.814838 5.167344 13 H 4.595221 2.603607 4.875951 5.969441 5.519425 14 C 2.501693 4.642437 5.360642 4.657341 2.706780 15 H 2.747085 5.569309 5.969839 4.833950 2.516320 16 H 3.070806 4.974045 5.779631 5.136058 3.235299 17 O 3.466774 4.660001 5.847094 5.538308 3.825348 18 S 4.394089 4.507697 6.208738 6.371745 4.930850 19 O 4.368766 4.879184 6.327418 6.306379 4.800375 11 12 13 14 15 11 C 0.000000 12 H 1.115515 0.000000 13 H 1.107098 1.763705 0.000000 14 C 2.875343 3.441552 3.822099 0.000000 15 H 3.921206 4.341977 4.911129 1.113791 0.000000 16 H 3.148032 3.955189 3.870899 1.115313 1.805821 17 O 2.377886 2.590068 3.417990 1.386063 1.996491 18 S 1.821273 2.394369 2.443865 2.369440 3.285781 19 O 2.650621 3.565133 2.988572 2.456908 3.354997 16 17 18 19 16 H 0.000000 17 O 2.111911 0.000000 18 S 2.324640 1.693134 0.000000 19 O 1.742398 2.580822 1.465688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605457 0.678745 0.062171 2 6 0 0.556453 -0.705580 0.092756 3 6 0 1.759707 -1.439732 -0.010753 4 6 0 2.975817 -0.772828 -0.134884 5 6 0 3.012146 0.644865 -0.152711 6 6 0 1.830502 1.367460 -0.056928 7 1 0 1.726276 -2.528552 0.015090 8 1 0 3.908039 -1.330041 -0.215447 9 1 0 3.970502 1.154401 -0.244095 10 1 0 1.840780 2.457464 -0.081571 11 6 0 -0.769336 -1.412764 0.338099 12 1 0 -0.803805 -1.724251 1.408688 13 1 0 -0.859131 -2.353992 -0.237829 14 6 0 -0.665816 1.449543 0.084954 15 1 0 -0.620470 2.504293 0.439887 16 1 0 -1.110174 1.444769 -0.938005 17 8 0 -1.402760 0.768678 1.041253 18 16 0 -2.215655 -0.342493 0.055755 19 8 0 -2.151130 0.106016 -1.338131 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3219595 0.7573782 0.6462021 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.3021857528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994798 -0.100309 -0.017292 -0.003938 Ang= -11.69 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) = -0.404590139026E-01 A.U. after 19 cycles NFock= 18 Conv=0.54D-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 -0.020622824 0.026533580 -0.007971494 2 6 0.024345990 -0.009764353 0.002438162 3 6 -0.000334143 -0.002995591 0.000572562 4 6 -0.009731231 -0.002154259 0.000249301 5 6 0.011364795 0.002280519 -0.000240751 6 6 0.003449768 0.000592082 -0.001194441 7 1 -0.001283945 0.000621129 -0.000250178 8 1 -0.000137933 -0.001178756 -0.000167650 9 1 0.000565448 -0.001017297 -0.000001533 10 1 0.001483528 0.000108299 0.000329842 11 6 0.016498304 0.015247057 -0.004191239 12 1 -0.001306143 0.001108714 -0.001719222 13 1 -0.002857839 0.002944210 -0.000644632 14 6 -0.047130670 0.037185161 0.015380326 15 1 0.002155892 0.004660040 -0.001425525 16 1 -0.018456421 0.003677235 -0.009698471 17 8 -0.013446769 -0.047759555 0.015010071 18 16 0.051218748 -0.017866042 0.008004084 19 8 0.004225443 -0.012222171 -0.014479213 ------------------------------------------------------------------- Cartesian Forces: Max 0.051218748 RMS 0.015150815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063710673 RMS 0.013548074 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 -- RFO/linear search Update second derivatives using D2CorX and points 17 19 18 DE= 3.70D-02 DEPred=-1.16D-02 R=-3.20D+00 Trust test=-3.20D+00 RLast= 3.81D+00 DXMaxT set to 1.41D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51268. Iteration 1 RMS(Cart)= 0.11648249 RMS(Int)= 0.11839952 Iteration 2 RMS(Cart)= 0.07839369 RMS(Int)= 0.05389547 Iteration 3 RMS(Cart)= 0.06190216 RMS(Int)= 0.01446300 Iteration 4 RMS(Cart)= 0.00472519 RMS(Int)= 0.01384288 Iteration 5 RMS(Cart)= 0.00005842 RMS(Int)= 0.01384281 Iteration 6 RMS(Cart)= 0.00000093 RMS(Int)= 0.01384281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61827 0.03374 0.01862 0.00000 0.02245 2.64072 R2 2.66528 -0.00209 -0.00384 0.00000 -0.00047 2.66482 R3 2.80978 0.02350 0.01437 0.00000 0.02433 2.83410 R4 2.67082 -0.00475 -0.00622 0.00000 -0.00437 2.66645 R5 2.87712 0.00166 -0.03422 0.00000 -0.04615 2.83097 R6 2.63147 -0.00274 0.00090 0.00000 -0.00250 2.62896 R7 2.05912 -0.00128 -0.00105 0.00000 -0.00105 2.05807 R8 2.68014 -0.01071 -0.01643 0.00000 -0.02172 2.65843 R9 2.05799 -0.00110 -0.00014 0.00000 -0.00014 2.05785 R10 2.62366 0.00110 0.00500 0.00000 0.00313 2.62679 R11 2.05835 -0.00116 -0.00084 0.00000 -0.00084 2.05751 R12 2.06043 -0.00147 -0.00063 0.00000 -0.00063 2.05980 R13 2.10802 -0.00220 -0.00835 0.00000 -0.00835 2.09967 R14 2.09211 -0.00194 -0.00189 0.00000 -0.00189 2.09022 R15 3.44171 0.01246 0.00889 0.00000 0.00132 3.44302 R16 2.10476 -0.00266 -0.00229 0.00000 -0.00229 2.10247 R17 2.10764 0.00903 -0.00401 0.00000 -0.00401 2.10362 R18 2.61928 0.06371 0.04401 0.00000 0.05615 2.67543 R19 3.19956 0.04950 -0.02201 0.00000 -0.02106 3.17850 R20 2.76975 0.00987 -0.00511 0.00000 -0.00511 2.76464 A1 2.11820 -0.00555 -0.01713 0.00000 -0.02682 2.09138 A2 2.07988 -0.00045 0.03479 0.00000 0.07735 2.15722 A3 2.08379 0.00613 -0.01702 0.00000 -0.04935 2.03444 A4 2.07975 -0.00579 0.00451 0.00000 0.00473 2.08448 A5 2.09259 0.02077 0.00443 0.00000 0.02517 2.11776 A6 2.10817 -0.01564 -0.00760 0.00000 -0.02761 2.08056 A7 2.09585 0.00307 0.00288 0.00000 0.00775 2.10360 A8 2.08426 -0.00089 0.00268 0.00000 0.00025 2.08452 A9 2.10304 -0.00219 -0.00555 0.00000 -0.00798 2.09507 A10 2.09696 0.00419 -0.00129 0.00000 -0.00371 2.09325 A11 2.10495 -0.00257 -0.00472 0.00000 -0.00350 2.10145 A12 2.08127 -0.00163 0.00600 0.00000 0.00721 2.08848 A13 2.09160 0.00272 0.00046 0.00000 -0.00040 2.09120 A14 2.08426 -0.00135 0.00501 0.00000 0.00544 2.08970 A15 2.10732 -0.00137 -0.00547 0.00000 -0.00505 2.10228 A16 2.08394 0.00133 0.01057 0.00000 0.01849 2.10243 A17 2.09239 -0.00056 -0.00080 0.00000 -0.00476 2.08762 A18 2.10682 -0.00078 -0.00975 0.00000 -0.01370 2.09312 A19 1.88732 -0.01688 0.02406 0.00000 0.02510 1.91242 A20 1.96243 0.00385 -0.00138 0.00000 -0.00723 1.95520 A21 1.97532 0.01642 -0.03374 0.00000 -0.02377 1.95155 A22 1.83316 0.00298 0.01206 0.00000 0.01311 1.84627 A23 1.86328 -0.00029 0.01198 0.00000 0.01149 1.87477 A24 1.93323 -0.00776 -0.00926 0.00000 -0.01430 1.91893 A25 2.04991 0.00865 -0.05775 0.00000 -0.07741 1.97251 A26 1.90114 -0.00961 0.02257 0.00000 0.00909 1.91023 A27 1.78289 -0.00598 0.12755 0.00000 0.19613 1.97902 A28 1.88868 -0.00611 0.00977 0.00000 0.01564 1.90432 A29 1.84104 0.01397 -0.02147 0.00000 -0.04899 1.79205 A30 2.00300 0.00034 -0.08691 0.00000 -0.10164 1.90136 A31 1.74778 0.04696 0.20148 0.00000 0.27388 2.02167 A32 1.48485 -0.00009 0.10128 0.00000 0.13449 1.61934 A33 1.86742 -0.00226 0.00528 0.00000 0.01463 1.88205 A34 1.90877 0.00024 0.02957 0.00000 0.02829 1.93707 D1 -0.01080 -0.00349 0.00767 0.00000 0.01021 -0.00058 D2 3.05305 -0.01388 0.05336 0.00000 0.05811 3.11116 D3 3.07512 -0.00067 0.04373 0.00000 0.04675 3.12187 D4 -0.14423 -0.01106 0.08942 0.00000 0.09465 -0.04957 D5 0.00601 0.00400 -0.00932 0.00000 -0.01112 -0.00511 D6 3.13842 0.00212 -0.00632 0.00000 -0.00650 3.13192 D7 -3.07978 0.00138 -0.04503 0.00000 -0.04910 -3.12888 D8 0.05263 -0.00050 -0.04203 0.00000 -0.04448 0.00815 D9 2.74891 -0.00457 -0.52359 0.00000 -0.51329 2.23562 D10 -1.38053 -0.01449 -0.53531 0.00000 -0.54092 -1.92145 D11 0.74511 -0.02178 -0.54742 0.00000 -0.53980 0.20531 D12 -0.44725 -0.00218 -0.48824 0.00000 -0.47728 -0.92453 D13 1.70650 -0.01210 -0.49996 0.00000 -0.50491 1.20158 D14 -2.45105 -0.01939 -0.51206 0.00000 -0.50380 -2.95485 D15 0.00558 0.00049 0.00020 0.00000 -0.00124 0.00434 D16 3.13920 -0.00134 0.00648 0.00000 0.00662 -3.13737 D17 -3.05755 0.00931 -0.04584 0.00000 -0.05049 -3.10804 D18 0.07607 0.00747 -0.03956 0.00000 -0.04264 0.03343 D19 -1.74910 0.00868 0.19115 0.00000 0.18887 -1.56023 D20 2.51820 0.01325 0.16153 0.00000 0.16131 2.67951 D21 0.31129 0.00702 0.20054 0.00000 0.20507 0.51637 D22 1.31345 -0.00140 0.23753 0.00000 0.23812 1.55157 D23 -0.70243 0.00317 0.20791 0.00000 0.21056 -0.49187 D24 -2.90934 -0.00306 0.24691 0.00000 0.25432 -2.65501 D25 0.00425 0.00201 -0.00639 0.00000 -0.00669 -0.00244 D26 -3.14137 -0.00021 -0.00154 0.00000 -0.00093 3.14089 D27 -3.12928 0.00386 -0.01272 0.00000 -0.01464 3.13927 D28 0.00828 0.00163 -0.00786 0.00000 -0.00887 -0.00059 D29 -0.00908 -0.00157 0.00477 0.00000 0.00582 -0.00325 D30 3.13501 -0.00162 0.00666 0.00000 0.00697 -3.14121 D31 3.13649 0.00062 -0.00005 0.00000 0.00012 3.13662 D32 -0.00260 0.00058 0.00184 0.00000 0.00127 -0.00134 D33 0.00400 -0.00144 0.00308 0.00000 0.00303 0.00703 D34 -3.12833 0.00045 0.00003 0.00000 -0.00166 -3.12999 D35 -3.14012 -0.00140 0.00120 0.00000 0.00189 -3.13823 D36 0.01073 0.00049 -0.00184 0.00000 -0.00279 0.00794 D37 -0.86321 0.02048 -0.08221 0.00000 -0.09414 -0.95735 D38 1.03508 0.02068 -0.01519 0.00000 -0.01852 1.01656 D39 1.21113 0.00900 -0.06500 0.00000 -0.06973 1.14140 D40 3.10942 0.00920 0.00202 0.00000 0.00589 3.11531 D41 -3.08553 0.00850 -0.04890 0.00000 -0.05520 -3.14073 D42 -1.18724 0.00870 0.01812 0.00000 0.02042 -1.16681 D43 -1.59605 0.02935 0.68804 0.00000 0.67480 -0.92124 D44 2.53521 0.01629 0.70192 0.00000 0.69270 -3.05528 D45 0.45809 0.01416 0.74269 0.00000 0.75237 1.21046 D46 1.55909 -0.02508 -0.36550 0.00000 -0.33843 1.22065 D47 -0.29622 -0.02265 -0.41741 0.00000 -0.40832 -0.70455 Item Value Threshold Converged? Maximum Force 0.063711 0.000450 NO RMS Force 0.013548 0.000300 NO Maximum Displacement 1.097967 0.001800 NO RMS Displacement 0.244324 0.001200 NO Predicted change in Energy=-4.494231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.349239 0.632156 0.026968 2 6 0 -3.951989 0.625359 0.006947 3 6 0 -3.253120 1.850584 -0.030367 4 6 0 -3.943926 3.058083 -0.042026 5 6 0 -5.350517 3.062380 -0.019476 6 6 0 -6.044981 1.858624 0.010472 7 1 0 -2.164226 1.845239 -0.049973 8 1 0 -3.402521 4.002510 -0.070177 9 1 0 -5.887807 4.009313 -0.029054 10 1 0 -7.134962 1.859660 0.017016 11 6 0 -3.178187 -0.656203 0.062459 12 1 0 -2.980143 -0.925855 1.121988 13 1 0 -2.184784 -0.561928 -0.414737 14 6 0 -6.185115 -0.612960 0.042060 15 1 0 -6.940450 -0.619958 0.858918 16 1 0 -6.705159 -0.722139 -0.936114 17 8 0 -5.438482 -1.788047 0.299224 18 16 0 -4.099961 -2.036774 -0.688492 19 8 0 -4.397308 -1.675545 -2.074648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397410 0.000000 3 C 2.425195 1.411024 0.000000 4 C 2.804422 2.433230 1.391188 0.000000 5 C 2.430668 2.809920 2.422322 1.406778 0.000000 6 C 1.410160 2.429315 2.792172 2.419895 1.390038 7 H 3.409076 2.165050 1.089083 2.153691 3.410984 8 H 3.893383 3.422428 2.157473 1.088969 2.163586 9 H 3.420290 3.898696 3.406125 2.164181 1.088785 10 H 2.166949 3.413930 3.882142 3.409166 2.152234 11 C 2.524796 1.498082 2.509624 3.793836 4.307388 12 H 3.039586 2.143377 3.018453 4.260935 4.777827 13 H 3.410970 2.170364 2.666326 4.042026 4.828427 14 C 1.499744 2.553727 3.830260 4.301924 3.769412 15 H 2.189037 3.347771 4.526678 4.828958 4.105980 16 H 2.144799 3.207034 4.399530 4.765908 4.122847 17 O 2.437103 2.849494 4.257238 5.082826 4.861681 18 S 3.032452 2.755446 4.032594 5.138076 5.292716 19 O 3.263196 3.134566 4.233419 5.171493 5.251692 6 7 8 9 10 6 C 0.000000 7 H 3.881249 0.000000 8 H 3.403725 2.487489 0.000000 9 H 2.156787 4.306821 2.485635 0.000000 10 H 1.090001 4.971208 4.304709 2.485664 0.000000 11 C 3.813865 2.701475 4.665997 5.396059 4.689104 12 H 4.287426 3.117400 5.088069 5.842541 5.122751 13 H 4.576133 2.434735 4.736634 5.895538 5.527636 14 C 2.475754 4.713678 5.390546 4.632370 2.648902 15 H 2.768590 5.451201 5.894689 4.829772 2.625859 16 H 2.827048 5.291196 5.829200 4.886457 2.785476 17 O 3.708021 4.903413 6.149158 5.824005 4.032796 18 S 4.409736 4.384609 6.110784 6.339275 4.989105 19 O 4.421866 4.634855 6.103099 6.222833 4.936343 11 12 13 14 15 11 C 0.000000 12 H 1.111096 0.000000 13 H 1.106097 1.768209 0.000000 14 C 3.007309 3.396468 4.026650 0.000000 15 H 3.845814 3.980805 4.923608 1.112581 0.000000 16 H 3.666201 4.260637 4.553163 1.113189 1.813268 17 O 2.538910 2.731985 3.549599 1.415776 1.983330 18 S 1.821969 2.401244 2.432696 2.628464 3.531321 19 O 2.663183 3.576153 2.981729 2.967456 4.023387 16 17 18 19 16 H 0.000000 17 O 2.065597 0.000000 18 S 2.928590 1.681989 0.000000 19 O 2.744343 2.594603 1.462986 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.628255 0.731319 0.127027 2 6 0 0.541392 -0.655457 0.275562 3 6 0 1.704976 -1.441724 0.138287 4 6 0 2.931715 -0.846317 -0.137398 5 6 0 3.017027 0.550178 -0.284193 6 6 0 1.873205 1.329705 -0.156848 7 1 0 1.636604 -2.522890 0.250120 8 1 0 3.828576 -1.454999 -0.242289 9 1 0 3.978736 1.012646 -0.500282 10 1 0 1.935328 2.410831 -0.280982 11 6 0 -0.756022 -1.322924 0.615350 12 1 0 -0.865589 -1.383375 1.719378 13 1 0 -0.793127 -2.366880 0.251716 14 6 0 -0.550896 1.652414 0.229094 15 1 0 -0.387260 2.491258 0.941414 16 1 0 -0.784247 2.068623 -0.776644 17 8 0 -1.710013 1.026224 0.747512 18 16 0 -2.184879 -0.390804 -0.024253 19 8 0 -2.031097 -0.274414 -1.474471 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1330894 0.7553740 0.6374448 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 344.7492266656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998981 -0.044404 -0.007992 -0.000948 Ang= -5.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998515 0.053397 0.010316 0.003146 Ang= 6.25 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) = -0.764866330625E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-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 -0.005516715 0.007012708 0.002321236 2 6 0.007216785 -0.003670747 0.000826721 3 6 0.000176213 -0.001672099 -0.000003001 4 6 -0.003460978 -0.000032325 -0.000017637 5 6 0.003861770 0.001407615 -0.000287178 6 6 0.001035116 -0.000808324 -0.000367919 7 1 -0.000382386 0.000295006 -0.000059621 8 1 0.000071295 -0.000450533 -0.000000659 9 1 0.000060018 -0.000430091 0.000008651 10 1 0.000395538 0.000189533 0.000175336 11 6 0.003576964 0.005336080 -0.000482530 12 1 -0.000325120 0.000427628 -0.000489029 13 1 -0.000948241 0.000773311 -0.000434809 14 6 -0.006822559 0.003705757 -0.000784041 15 1 0.001088356 0.000886680 -0.000230856 16 1 -0.001049691 -0.001378024 -0.000053853 17 8 -0.006076056 -0.010165200 0.000999033 18 16 0.008589909 -0.000335352 0.000027329 19 8 -0.001490216 -0.001091622 -0.001147174 ------------------------------------------------------------------- Cartesian Forces: Max 0.010165200 RMS 0.003006585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009307550 RMS 0.001943598 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 20 18 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56751. Iteration 1 RMS(Cart)= 0.08530641 RMS(Int)= 0.03678997 Iteration 2 RMS(Cart)= 0.04253352 RMS(Int)= 0.00317803 Iteration 3 RMS(Cart)= 0.00187820 RMS(Int)= 0.00272526 Iteration 4 RMS(Cart)= 0.00000331 RMS(Int)= 0.00272526 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00272526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64072 0.00713 0.00787 0.00000 0.00882 2.64954 R2 2.66482 -0.00077 -0.00399 0.00000 -0.00333 2.66148 R3 2.83410 0.00700 0.00210 0.00000 0.00423 2.83834 R4 2.66645 -0.00165 -0.00440 0.00000 -0.00406 2.66239 R5 2.83097 -0.00355 -0.01169 0.00000 -0.01396 2.81701 R6 2.62896 -0.00030 0.00241 0.00000 0.00175 2.63071 R7 2.05807 -0.00038 -0.00057 0.00000 -0.00057 2.05750 R8 2.65843 -0.00334 -0.00586 0.00000 -0.00687 2.65155 R9 2.05785 -0.00036 -0.00008 0.00000 -0.00008 2.05778 R10 2.62679 0.00105 0.00375 0.00000 0.00340 2.63020 R11 2.05751 -0.00040 -0.00045 0.00000 -0.00045 2.05705 R12 2.05980 -0.00039 -0.00034 0.00000 -0.00034 2.05947 R13 2.09967 -0.00063 -0.00450 0.00000 -0.00450 2.09516 R14 2.09022 -0.00060 -0.00102 0.00000 -0.00102 2.08920 R15 3.44302 0.00286 0.00909 0.00000 0.00713 3.45016 R16 2.10247 -0.00091 -0.00123 0.00000 -0.00123 2.10124 R17 2.10362 0.00067 -0.00217 0.00000 -0.00217 2.10146 R18 2.67543 0.00931 0.01685 0.00000 0.01916 2.69459 R19 3.17850 0.00791 -0.01241 0.00000 -0.01207 3.16642 R20 2.76464 0.00112 -0.00275 0.00000 -0.00275 2.76189 A1 2.09138 -0.00177 -0.00374 0.00000 -0.00568 2.08570 A2 2.15722 -0.00101 -0.00539 0.00000 0.00306 2.16028 A3 2.03444 0.00276 0.00916 0.00000 0.00277 2.03720 A4 2.08448 -0.00063 0.00231 0.00000 0.00237 2.08686 A5 2.11776 0.00342 -0.00938 0.00000 -0.00537 2.11240 A6 2.08056 -0.00278 0.00725 0.00000 0.00335 2.08391 A7 2.10360 0.00048 -0.00121 0.00000 -0.00029 2.10331 A8 2.08452 0.00006 0.00282 0.00000 0.00236 2.08688 A9 2.09507 -0.00054 -0.00162 0.00000 -0.00208 2.09299 A10 2.09325 0.00088 0.00067 0.00000 0.00021 2.09347 A11 2.10145 -0.00074 -0.00323 0.00000 -0.00300 2.09845 A12 2.08848 -0.00015 0.00255 0.00000 0.00278 2.09126 A13 2.09120 0.00059 0.00073 0.00000 0.00059 2.09180 A14 2.08970 -0.00013 0.00246 0.00000 0.00253 2.09223 A15 2.10228 -0.00046 -0.00320 0.00000 -0.00313 2.09915 A16 2.10243 0.00045 0.00121 0.00000 0.00276 2.10519 A17 2.08762 -0.00003 0.00182 0.00000 0.00104 2.08866 A18 2.09312 -0.00042 -0.00302 0.00000 -0.00380 2.08932 A19 1.91242 -0.00057 0.01238 0.00000 0.01246 1.92488 A20 1.95520 -0.00041 0.00258 0.00000 0.00177 1.95696 A21 1.95155 0.00018 -0.02386 0.00000 -0.02223 1.92932 A22 1.84627 0.00045 0.00590 0.00000 0.00611 1.85238 A23 1.87477 -0.00020 0.00674 0.00000 0.00692 1.88170 A24 1.91893 0.00056 -0.00213 0.00000 -0.00323 1.91570 A25 1.97251 0.00006 -0.02000 0.00000 -0.02383 1.94868 A26 1.91023 0.00112 0.01983 0.00000 0.01702 1.92726 A27 1.97902 -0.00159 0.02988 0.00000 0.04403 2.02305 A28 1.90432 -0.00022 0.00194 0.00000 0.00283 1.90715 A29 1.79205 0.00057 0.00404 0.00000 -0.00028 1.79177 A30 1.90136 0.00001 -0.03852 0.00000 -0.04311 1.85825 A31 2.02167 -0.00091 0.06759 0.00000 0.08185 2.10352 A32 1.61934 0.00239 0.03578 0.00000 0.04300 1.66233 A33 1.88205 0.00089 -0.00246 0.00000 -0.00178 1.88027 A34 1.93707 -0.00191 0.01667 0.00000 0.01568 1.95274 D1 -0.00058 0.00001 0.00269 0.00000 0.00285 0.00227 D2 3.11116 0.00031 0.02609 0.00000 0.02626 3.13742 D3 3.12187 -0.00075 0.02187 0.00000 0.02274 -3.13857 D4 -0.04957 -0.00045 0.04527 0.00000 0.04615 -0.00342 D5 -0.00511 -0.00008 -0.00401 0.00000 -0.00401 -0.00912 D6 3.13192 -0.00012 -0.00331 0.00000 -0.00320 3.12873 D7 -3.12888 0.00066 -0.02198 0.00000 -0.02254 3.13177 D8 0.00815 0.00062 -0.02128 0.00000 -0.02172 -0.01357 D9 2.23562 0.00052 -0.28829 0.00000 -0.28720 1.94843 D10 -1.92145 0.00110 -0.28558 0.00000 -0.28776 -2.20921 D11 0.20531 0.00084 -0.29962 0.00000 -0.30008 -0.09478 D12 -0.92453 -0.00026 -0.26959 0.00000 -0.26790 -1.19243 D13 1.20158 0.00031 -0.26688 0.00000 -0.26847 0.93312 D14 -2.95485 0.00006 -0.28092 0.00000 -0.28079 3.04755 D15 0.00434 0.00007 0.00093 0.00000 0.00072 0.00506 D16 -3.13737 0.00014 0.00342 0.00000 0.00332 -3.13405 D17 -3.10804 -0.00033 -0.02208 0.00000 -0.02215 -3.13019 D18 0.03343 -0.00026 -0.01959 0.00000 -0.01956 0.01388 D19 -1.56023 -0.00040 0.10441 0.00000 0.10445 -1.45578 D20 2.67951 -0.00034 0.08726 0.00000 0.08769 2.76720 D21 0.51637 -0.00091 0.10560 0.00000 0.10709 0.62345 D22 1.55157 -0.00007 0.12779 0.00000 0.12781 1.67938 D23 -0.49187 -0.00001 0.11065 0.00000 0.11105 -0.38082 D24 -2.65501 -0.00058 0.12899 0.00000 0.13044 -2.52457 D25 -0.00244 -0.00008 -0.00328 0.00000 -0.00319 -0.00563 D26 3.14089 0.00000 -0.00118 0.00000 -0.00110 3.13979 D27 3.13927 -0.00015 -0.00577 0.00000 -0.00580 3.13348 D28 -0.00059 -0.00007 -0.00367 0.00000 -0.00370 -0.00429 D29 -0.00325 -0.00001 0.00198 0.00000 0.00205 -0.00121 D30 -3.14121 0.00007 0.00342 0.00000 0.00336 -3.13784 D31 3.13662 -0.00008 -0.00013 0.00000 -0.00004 3.13658 D32 -0.00134 -0.00001 0.00132 0.00000 0.00128 -0.00006 D33 0.00703 0.00009 0.00169 0.00000 0.00158 0.00861 D34 -3.12999 0.00013 0.00098 0.00000 0.00075 -3.12924 D35 -3.13823 0.00002 0.00026 0.00000 0.00027 -3.13796 D36 0.00794 0.00005 -0.00045 0.00000 -0.00056 0.00738 D37 -0.95735 0.00119 -0.03757 0.00000 -0.03956 -0.99691 D38 1.01656 0.00020 -0.00630 0.00000 -0.00667 1.00988 D39 1.14140 0.00046 -0.03238 0.00000 -0.03312 1.10828 D40 3.11531 -0.00053 -0.00111 0.00000 -0.00024 3.11507 D41 -3.14073 0.00117 -0.02280 0.00000 -0.02379 3.11867 D42 -1.16681 0.00018 0.00847 0.00000 0.00910 -1.15772 D43 -0.92124 0.00206 0.37867 0.00000 0.37651 -0.54473 D44 -3.05528 0.00247 0.38388 0.00000 0.38168 -2.67360 D45 1.21046 0.00243 0.39514 0.00000 0.39581 1.60627 D46 1.22065 -0.00193 -0.21253 0.00000 -0.20866 1.01199 D47 -0.70455 -0.00355 -0.23033 0.00000 -0.22946 -0.93400 Item Value Threshold Converged? Maximum Force 0.009308 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.457956 0.001800 NO RMS Displacement 0.122314 0.001200 NO Predicted change in Energy=-1.070240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.358527 0.625214 0.042201 2 6 0 -3.956475 0.617232 0.039759 3 6 0 -3.254412 1.837009 -0.024890 4 6 0 -3.942014 3.046198 -0.080080 5 6 0 -5.345128 3.054802 -0.078332 6 6 0 -6.045226 1.853138 -0.022825 7 1 0 -2.165686 1.830479 -0.033920 8 1 0 -3.394788 3.986405 -0.128254 9 1 0 -5.881622 4.000805 -0.125054 10 1 0 -7.134963 1.861946 -0.033269 11 6 0 -3.195151 -0.662312 0.112765 12 1 0 -3.099290 -0.993005 1.166661 13 1 0 -2.163754 -0.555631 -0.270765 14 6 0 -6.200493 -0.616627 0.112056 15 1 0 -6.744054 -0.689871 1.079300 16 1 0 -6.934024 -0.635645 -0.723535 17 8 0 -5.492717 -1.853253 0.056884 18 16 0 -4.063375 -1.977828 -0.808621 19 8 0 -4.221177 -1.524557 -2.189095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402077 0.000000 3 C 2.429043 1.408875 0.000000 4 C 2.807601 2.431963 1.392114 0.000000 5 C 2.432613 2.807855 2.420118 1.403141 0.000000 6 C 1.408396 2.427810 2.790862 2.418713 1.391840 7 H 3.413604 2.164330 1.088783 2.153008 3.407314 8 H 3.896528 3.419803 2.156454 1.088929 2.161990 9 H 3.419973 3.896399 3.405038 2.162262 1.088545 10 H 2.165854 3.414298 3.880640 3.405814 2.151383 11 C 2.518511 1.490697 2.503810 3.787881 4.298355 12 H 2.997865 2.144187 3.074546 4.310418 4.793593 13 H 3.420368 2.164690 2.640968 4.021410 4.815953 14 C 1.501984 2.561885 3.836467 4.307427 3.774559 15 H 2.173639 3.249578 4.447691 4.811839 4.161692 16 H 2.158312 3.319355 4.487947 4.787706 4.069433 17 O 2.482140 2.909231 4.316796 5.140822 4.912135 18 S 3.029380 2.732308 3.977642 5.078024 5.244385 19 O 3.300570 3.102437 4.113215 5.041594 5.166151 6 7 8 9 10 6 C 0.000000 7 H 3.879622 0.000000 8 H 3.403934 2.483467 0.000000 9 H 2.156315 4.304277 2.486878 0.000000 10 H 1.089823 4.969377 4.302471 2.480728 0.000000 11 C 3.803787 2.700986 4.659240 5.386868 4.681380 12 H 4.265436 3.207035 5.153508 5.860720 5.086967 13 H 4.574873 2.397837 4.708062 5.882592 5.532992 14 C 2.478314 4.721155 5.396076 4.634499 2.652862 15 H 2.858309 5.343489 5.877357 4.919014 2.811118 16 H 2.734044 5.412429 5.851829 4.791910 2.599001 17 O 3.748192 4.964601 6.207832 5.869782 4.062979 18 S 4.384233 4.324880 6.040031 6.286282 4.977919 19 O 4.407799 4.486211 5.941438 6.127558 4.960457 11 12 13 14 15 11 C 0.000000 12 H 1.108713 0.000000 13 H 1.105557 1.769949 0.000000 14 C 3.005689 3.297168 4.055310 0.000000 15 H 3.678269 3.658391 4.777012 1.111928 0.000000 16 H 3.831355 4.290190 4.792377 1.112044 1.813627 17 O 2.588488 2.774910 3.587921 1.425915 1.991140 18 S 1.825745 2.408542 2.433207 2.695883 3.522657 19 O 2.663597 3.578026 2.975197 3.168173 4.212364 16 17 18 19 16 H 0.000000 17 O 2.041809 0.000000 18 S 3.170066 1.675600 0.000000 19 O 3.208982 2.601783 1.461528 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.631650 0.758934 0.157854 2 6 0 0.530575 -0.624144 0.364484 3 6 0 1.671604 -1.435653 0.208170 4 6 0 2.895854 -0.873683 -0.143091 5 6 0 2.997491 0.510294 -0.350656 6 6 0 1.872549 1.316996 -0.205899 7 1 0 1.591558 -2.510578 0.361716 8 1 0 3.775247 -1.504965 -0.261061 9 1 0 3.954568 0.948041 -0.628706 10 1 0 1.951534 2.390087 -0.378964 11 6 0 -0.764612 -1.250109 0.755426 12 1 0 -0.913677 -1.172711 1.851342 13 1 0 -0.794375 -2.329194 0.516789 14 6 0 -0.520901 1.711184 0.302088 15 1 0 -0.389627 2.384618 1.177095 16 1 0 -0.635536 2.323996 -0.618760 17 8 0 -1.792533 1.116896 0.553099 18 16 0 -2.159244 -0.399012 -0.059423 19 8 0 -1.942098 -0.470399 -1.502966 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0618917 0.7642857 0.6423064 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 344.2251583044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.018563 -0.003397 -0.000291 Ang= -2.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999661 0.025616 0.004695 0.000669 Ang= 2.99 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) = -0.776091784230E-01 A.U. after 14 cycles NFock= 13 Conv=0.82D-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 -0.002046255 0.002646109 0.001654031 2 6 0.002763384 -0.001364830 0.000308936 3 6 0.000045176 -0.000988701 -0.000009830 4 6 -0.001542853 0.000287146 -0.000032048 5 6 0.001686419 0.000745726 -0.000144821 6 6 0.000379896 -0.000847687 -0.000100820 7 1 -0.000130493 0.000153423 -0.000013565 8 1 0.000062955 -0.000185579 -0.000005076 9 1 -0.000025985 -0.000185122 -0.000004077 10 1 0.000125139 0.000095395 0.000122875 11 6 0.001325620 0.002239365 -0.000111504 12 1 -0.000006620 0.000115357 -0.000054025 13 1 -0.000399251 0.000193493 -0.000154131 14 6 -0.001994101 0.000562731 -0.001322061 15 1 0.000429726 0.000221990 -0.000056599 16 1 -0.000285507 -0.000445963 -0.000004095 17 8 -0.002629953 -0.002776668 0.000843664 18 16 0.002614394 -0.000022671 -0.000657971 19 8 -0.000371692 -0.000443513 -0.000258883 ------------------------------------------------------------------- Cartesian Forces: Max 0.002776668 RMS 0.001092234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003098864 RMS 0.000665845 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 Update second derivatives using D2CorX and points 18 21 ITU= 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00697 0.01225 0.01525 0.01569 Eigenvalues --- 0.02145 0.02154 0.02155 0.02156 0.02160 Eigenvalues --- 0.02164 0.03329 0.04263 0.05006 0.06629 Eigenvalues --- 0.07048 0.09376 0.09850 0.10538 0.11177 Eigenvalues --- 0.12040 0.15275 0.15998 0.16001 0.16027 Eigenvalues --- 0.16373 0.18711 0.21802 0.22008 0.22734 Eigenvalues --- 0.23893 0.24749 0.28732 0.33305 0.33648 Eigenvalues --- 0.33713 0.33732 0.33781 0.34509 0.36722 Eigenvalues --- 0.37317 0.37387 0.37762 0.40001 0.42570 Eigenvalues --- 0.45538 0.46613 0.46756 0.50966 0.63781 Eigenvalues --- 0.77670 RFO step: Lambda=-1.58325944D-04 EMin= 3.40796258D-04 Quartic linear search produced a step of -0.02774. Iteration 1 RMS(Cart)= 0.02646920 RMS(Int)= 0.00042973 Iteration 2 RMS(Cart)= 0.00053438 RMS(Int)= 0.00006312 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64954 0.00247 0.00014 -0.00114 -0.00108 2.64846 R2 2.66148 -0.00057 -0.00010 0.00059 0.00047 2.66195 R3 2.83834 0.00232 -0.00001 0.00303 0.00295 2.84129 R4 2.66239 -0.00071 -0.00010 0.00145 0.00133 2.66372 R5 2.81701 -0.00153 -0.00018 -0.00042 -0.00059 2.81642 R6 2.63071 0.00017 0.00007 -0.00187 -0.00179 2.62893 R7 2.05750 -0.00013 -0.00001 0.00016 0.00015 2.05765 R8 2.65155 -0.00137 -0.00010 0.00016 0.00009 2.65164 R9 2.05778 -0.00013 0.00000 0.00035 0.00035 2.05813 R10 2.63020 0.00061 0.00009 -0.00180 -0.00170 2.62849 R11 2.05705 -0.00015 -0.00001 0.00039 0.00038 2.05743 R12 2.05947 -0.00013 -0.00001 -0.00015 -0.00016 2.05931 R13 2.09516 -0.00009 -0.00010 0.00208 0.00199 2.09715 R14 2.08920 -0.00030 -0.00002 -0.00012 -0.00014 2.08906 R15 3.45016 0.00122 0.00025 -0.00529 -0.00499 3.44516 R16 2.10124 -0.00027 -0.00003 -0.00070 -0.00072 2.10052 R17 2.10146 0.00020 -0.00005 0.00144 0.00139 2.10285 R18 2.69459 0.00238 0.00029 -0.00299 -0.00271 2.69188 R19 3.16642 0.00310 -0.00027 0.01419 0.01397 3.18039 R20 2.76189 0.00015 -0.00006 -0.00081 -0.00087 2.76102 A1 2.08570 -0.00058 -0.00003 -0.00031 -0.00029 2.08541 A2 2.16028 -0.00020 -0.00035 0.00306 0.00244 2.16272 A3 2.03720 0.00078 0.00037 -0.00275 -0.00221 2.03500 A4 2.08686 -0.00023 0.00005 -0.00067 -0.00060 2.08625 A5 2.11240 0.00106 -0.00031 0.00466 0.00417 2.11657 A6 2.08391 -0.00083 0.00026 -0.00402 -0.00361 2.08030 A7 2.10331 0.00019 -0.00005 0.00069 0.00061 2.10392 A8 2.08688 0.00007 0.00007 -0.00131 -0.00122 2.08566 A9 2.09299 -0.00025 -0.00002 0.00062 0.00062 2.09361 A10 2.09347 0.00025 0.00003 -0.00031 -0.00028 2.09319 A11 2.09845 -0.00028 -0.00007 0.00188 0.00180 2.10025 A12 2.09126 0.00003 0.00005 -0.00157 -0.00152 2.08974 A13 2.09180 0.00016 0.00002 -0.00001 0.00001 2.09181 A14 2.09223 0.00004 0.00005 -0.00179 -0.00175 2.09048 A15 2.09915 -0.00020 -0.00007 0.00181 0.00174 2.10089 A16 2.10519 0.00021 -0.00002 0.00062 0.00056 2.10576 A17 2.08866 -0.00001 0.00006 -0.00205 -0.00197 2.08669 A18 2.08932 -0.00020 -0.00004 0.00143 0.00141 2.09073 A19 1.92488 -0.00010 0.00026 -0.00331 -0.00300 1.92188 A20 1.95696 -0.00008 0.00008 -0.00191 -0.00184 1.95513 A21 1.92932 -0.00009 -0.00055 0.01233 0.01164 1.94095 A22 1.85238 0.00011 0.00012 -0.00472 -0.00463 1.84776 A23 1.88170 -0.00009 0.00014 -0.00341 -0.00327 1.87843 A24 1.91570 0.00025 -0.00001 0.00019 0.00024 1.91593 A25 1.94868 -0.00033 -0.00032 -0.00117 -0.00141 1.94726 A26 1.92726 0.00060 0.00050 -0.00502 -0.00449 1.92277 A27 2.02305 -0.00026 0.00024 -0.00050 -0.00056 2.02250 A28 1.90715 0.00001 0.00002 -0.00165 -0.00167 1.90549 A29 1.79177 -0.00016 0.00020 -0.00198 -0.00172 1.79005 A30 1.85825 0.00011 -0.00069 0.01097 0.01040 1.86865 A31 2.10352 -0.00100 0.00103 -0.00991 -0.00898 2.09453 A32 1.66233 0.00097 0.00056 0.00280 0.00324 1.66557 A33 1.88027 0.00045 -0.00007 0.00378 0.00369 1.88396 A34 1.95274 -0.00061 0.00038 -0.01536 -0.01493 1.93782 D1 0.00227 0.00000 0.00005 -0.00052 -0.00047 0.00180 D2 3.13742 0.00023 0.00055 -0.00656 -0.00600 3.13142 D3 -3.13857 -0.00041 0.00044 -0.01349 -0.01309 3.13152 D4 -0.00342 -0.00019 0.00093 -0.01953 -0.01862 -0.02204 D5 -0.00912 -0.00004 -0.00008 0.00103 0.00094 -0.00819 D6 3.12873 -0.00005 -0.00007 0.00056 0.00049 3.12921 D7 3.13177 0.00035 -0.00045 0.01310 0.01265 -3.13876 D8 -0.01357 0.00034 -0.00044 0.01263 0.01220 -0.00137 D9 1.94843 0.00023 -0.00613 0.06630 0.06017 2.00859 D10 -2.20921 0.00044 -0.00598 0.05989 0.05399 -2.15523 D11 -0.09478 0.00087 -0.00632 0.07012 0.06385 -0.03093 D12 -1.19243 -0.00017 -0.00575 0.05366 0.04788 -1.14455 D13 0.93312 0.00004 -0.00560 0.04725 0.04170 0.97481 D14 3.04755 0.00046 -0.00594 0.05748 0.05156 3.09911 D15 0.00506 0.00003 0.00003 -0.00046 -0.00043 0.00463 D16 -3.13405 0.00007 0.00007 -0.00072 -0.00063 -3.13468 D17 -3.13019 -0.00019 -0.00046 0.00545 0.00495 -3.12524 D18 0.01388 -0.00016 -0.00042 0.00519 0.00475 0.01863 D19 -1.45578 -0.00026 0.00221 -0.02740 -0.02522 -1.48100 D20 2.76720 -0.00028 0.00183 -0.01810 -0.01632 2.75088 D21 0.62345 -0.00049 0.00219 -0.02594 -0.02383 0.59963 D22 1.67938 -0.00003 0.00270 -0.03342 -0.03071 1.64867 D23 -0.38082 -0.00006 0.00233 -0.02412 -0.02182 -0.40264 D24 -2.52457 -0.00026 0.00269 -0.03196 -0.02932 -2.55389 D25 -0.00563 -0.00004 -0.00007 0.00095 0.00087 -0.00476 D26 3.13979 0.00001 -0.00003 0.00099 0.00096 3.14075 D27 3.13348 -0.00007 -0.00012 0.00120 0.00107 3.13455 D28 -0.00429 -0.00003 -0.00008 0.00124 0.00116 -0.00313 D29 -0.00121 0.00000 0.00004 -0.00044 -0.00040 -0.00161 D30 -3.13784 0.00004 0.00007 -0.00092 -0.00084 -3.13869 D31 3.13658 -0.00004 -0.00001 -0.00048 -0.00049 3.13609 D32 -0.00006 0.00000 0.00003 -0.00095 -0.00093 -0.00099 D33 0.00861 0.00004 0.00004 -0.00054 -0.00050 0.00811 D34 -3.12924 0.00005 0.00003 -0.00007 -0.00004 -3.12928 D35 -3.13796 0.00000 0.00001 -0.00007 -0.00007 -3.13803 D36 0.00738 0.00001 -0.00001 0.00040 0.00039 0.00777 D37 -0.99691 0.00028 -0.00074 0.02659 0.02584 -0.97107 D38 1.00988 0.00011 -0.00012 0.01206 0.01193 1.02181 D39 1.10828 0.00005 -0.00066 0.02775 0.02705 1.13533 D40 3.11507 -0.00011 -0.00005 0.01322 0.01314 3.12821 D41 3.11867 0.00026 -0.00045 0.02039 0.01992 3.13859 D42 -1.15772 0.00010 0.00016 0.00586 0.00601 -1.15171 D43 -0.54473 -0.00008 0.00807 -0.06388 -0.05576 -0.60050 D44 -2.67360 0.00059 0.00818 -0.06071 -0.05247 -2.72607 D45 1.60627 0.00060 0.00834 -0.06224 -0.05388 1.55239 D46 1.01199 -0.00025 -0.00460 0.01784 0.01313 1.02512 D47 -0.93400 -0.00104 -0.00489 0.01630 0.01138 -0.92263 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.108066 0.001800 NO RMS Displacement 0.026414 0.001200 NO Predicted change in Energy=-8.048295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.357787 0.626976 0.042759 2 6 0 -3.956334 0.619050 0.033261 3 6 0 -3.254984 1.840253 -0.027417 4 6 0 -3.942382 3.048901 -0.072193 5 6 0 -5.345516 3.057092 -0.062825 6 6 0 -6.044558 1.855703 -0.010702 7 1 0 -2.166233 1.833158 -0.041308 8 1 0 -3.397011 3.990507 -0.118236 9 1 0 -5.880939 4.004328 -0.100687 10 1 0 -7.134266 1.862742 -0.015107 11 6 0 -3.189429 -0.657064 0.101376 12 1 0 -3.065807 -0.972105 1.158280 13 1 0 -2.166423 -0.547945 -0.303148 14 6 0 -6.203426 -0.615216 0.092832 15 1 0 -6.789068 -0.673145 1.035805 16 1 0 -6.901770 -0.639068 -0.773212 17 8 0 -5.494256 -1.850621 0.092158 18 16 0 -4.059920 -1.997302 -0.775955 19 8 0 -4.242767 -1.581743 -2.164694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401507 0.000000 3 C 2.428733 1.409579 0.000000 4 C 2.807544 2.432178 1.391168 0.000000 5 C 2.432439 2.807687 2.419147 1.403190 0.000000 6 C 1.408645 2.427328 2.789666 2.417984 1.390939 7 H 3.412911 2.164274 1.088863 2.152601 3.406805 8 H 3.896652 3.420894 2.156851 1.089115 2.161252 9 H 3.420639 3.896429 3.403561 2.161402 1.088746 10 H 2.164796 3.412969 3.879367 3.405636 2.151366 11 C 2.520709 1.490386 2.501496 3.785663 4.297747 12 H 3.009090 2.142541 3.057944 4.295455 4.787755 13 H 3.418318 2.163061 2.639032 4.018044 4.812555 14 C 1.503547 2.564446 3.838893 4.308748 3.774398 15 H 2.173712 3.270970 4.465128 4.815071 4.147951 16 H 2.156980 3.302855 4.472392 4.780222 4.072858 17 O 2.481844 2.909973 4.318702 5.142046 4.912411 18 S 3.039998 2.740594 3.991874 5.096397 5.263858 19 O 3.315804 3.123545 4.153760 5.090349 5.210824 6 7 8 9 10 6 C 0.000000 7 H 3.878511 0.000000 8 H 3.402713 2.484932 0.000000 9 H 2.156724 4.303086 2.484029 0.000000 10 H 1.089740 4.968190 4.301755 2.482850 0.000000 11 C 3.805039 2.696015 4.657385 5.386431 4.682385 12 H 4.270360 3.180840 5.134852 5.854473 5.095641 13 H 4.571978 2.395456 4.705963 5.878930 5.529362 14 C 2.478184 4.723500 5.397518 4.634828 2.649224 15 H 2.836291 5.367712 5.881115 4.898477 2.766641 16 H 2.745927 5.391929 5.843398 4.801616 2.624468 17 O 3.748366 4.966264 6.209788 5.870872 4.060813 18 S 4.401141 4.335686 6.060189 6.308063 4.993038 19 O 4.438711 4.525738 5.996103 6.176400 4.984572 11 12 13 14 15 11 C 0.000000 12 H 1.109766 0.000000 13 H 1.105482 1.767647 0.000000 14 C 3.014300 3.332748 4.056935 0.000000 15 H 3.718981 3.737252 4.814284 1.111545 0.000000 16 H 3.814014 4.307690 4.759493 1.112782 1.812845 17 O 2.595552 2.793882 3.595512 1.424482 1.988330 18 S 1.823102 2.404279 2.430949 2.694359 3.533287 19 O 2.664512 3.577576 2.974104 3.142416 4.189558 16 17 18 19 16 H 0.000000 17 O 2.048858 0.000000 18 S 3.149749 1.682990 0.000000 19 O 3.145656 2.594591 1.461067 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.636964 0.754786 0.153315 2 6 0 0.535494 -0.629875 0.344732 3 6 0 1.679712 -1.438403 0.189942 4 6 0 2.905519 -0.872179 -0.144927 5 6 0 3.007336 0.514103 -0.336753 6 6 0 1.880988 1.317492 -0.193161 7 1 0 1.598851 -2.514869 0.332438 8 1 0 3.787589 -1.500036 -0.262899 9 1 0 3.967331 0.954243 -0.601432 10 1 0 1.958736 2.392541 -0.353656 11 6 0 -0.757884 -1.265638 0.724504 12 1 0 -0.895484 -1.223112 1.824884 13 1 0 -0.786792 -2.337996 0.457480 14 6 0 -0.520220 1.706304 0.280570 15 1 0 -0.377881 2.411850 1.127610 16 1 0 -0.645503 2.286062 -0.660954 17 8 0 -1.781515 1.115061 0.578421 18 16 0 -2.167998 -0.400909 -0.041998 19 8 0 -1.984276 -0.436771 -1.491024 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0749314 0.7597592 0.6377923 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 344.0476424219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003988 -0.001767 0.000474 Ang= -0.50 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) = -0.777220855729E-01 A.U. after 16 cycles NFock= 15 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 -0.002160358 0.001886843 0.000942940 2 6 0.002508485 -0.001169607 0.000334555 3 6 0.000381768 -0.001528253 0.000062093 4 6 -0.001515318 0.000835414 -0.000084399 5 6 0.001606601 0.001349891 -0.000081305 6 6 -0.000021866 -0.001243492 -0.000037169 7 1 -0.000136018 0.000221966 -0.000025127 8 1 0.000156248 -0.000319189 0.000008735 9 1 -0.000137743 -0.000313266 -0.000007137 10 1 0.000029285 0.000248342 0.000118658 11 6 0.001590783 0.001744988 0.000748852 12 1 -0.000143168 0.000223548 -0.000115624 13 1 -0.000227757 0.000186638 -0.000498650 14 6 -0.001716860 0.001530925 -0.001250929 15 1 0.000254707 0.000068367 0.000177808 16 1 0.000198900 -0.000869698 0.000110270 17 8 -0.000796686 -0.002798587 0.000286475 18 16 0.000164775 0.000212465 0.000299803 19 8 -0.000035780 -0.000267294 -0.000989848 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798587 RMS 0.000962512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002388002 RMS 0.000548946 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 21 22 DE= -1.13D-04 DEPred=-8.05D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.3754D+00 5.5432D-01 Trust test= 1.40D+00 RLast= 1.85D-01 DXMaxT set to 1.41D+00 ITU= 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00032 0.00612 0.01223 0.01434 0.01553 Eigenvalues --- 0.02140 0.02148 0.02155 0.02155 0.02159 Eigenvalues --- 0.02165 0.03666 0.04216 0.05038 0.06510 Eigenvalues --- 0.06980 0.08990 0.09888 0.10805 0.11412 Eigenvalues --- 0.12264 0.15025 0.15999 0.16001 0.16025 Eigenvalues --- 0.16651 0.18605 0.22001 0.22507 0.22765 Eigenvalues --- 0.24228 0.24846 0.28748 0.30489 0.33649 Eigenvalues --- 0.33713 0.33733 0.33757 0.34495 0.36061 Eigenvalues --- 0.37309 0.37542 0.37764 0.39974 0.42544 Eigenvalues --- 0.45173 0.46175 0.46749 0.48098 0.52893 Eigenvalues --- 0.74788 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-5.57344809D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78945 -0.78945 Iteration 1 RMS(Cart)= 0.04364401 RMS(Int)= 0.00130299 Iteration 2 RMS(Cart)= 0.00154153 RMS(Int)= 0.00041385 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00041385 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64846 0.00239 -0.00085 0.00254 0.00139 2.64986 R2 2.66195 -0.00029 0.00037 -0.00017 0.00009 2.66204 R3 2.84129 0.00158 0.00233 0.00242 0.00439 2.84568 R4 2.66372 -0.00069 0.00105 -0.00010 0.00088 2.66460 R5 2.81642 -0.00125 -0.00046 -0.00172 -0.00194 2.81448 R6 2.62893 0.00073 -0.00141 0.00056 -0.00073 2.62819 R7 2.05765 -0.00014 0.00012 0.00000 0.00012 2.05778 R8 2.65164 -0.00095 0.00007 -0.00099 -0.00073 2.65091 R9 2.05813 -0.00020 0.00028 -0.00017 0.00010 2.05823 R10 2.62849 0.00109 -0.00134 0.00092 -0.00036 2.62814 R11 2.05743 -0.00020 0.00030 -0.00018 0.00012 2.05755 R12 2.05931 -0.00003 -0.00012 0.00012 0.00000 2.05931 R13 2.09715 -0.00019 0.00157 0.00025 0.00182 2.09897 R14 2.08906 -0.00001 -0.00011 -0.00067 -0.00078 2.08828 R15 3.44516 0.00128 -0.00394 0.00129 -0.00232 3.44284 R16 2.10052 0.00001 -0.00057 -0.00026 -0.00083 2.09969 R17 2.10285 -0.00019 0.00110 -0.00092 0.00018 2.10303 R18 2.69188 0.00213 -0.00214 0.00098 -0.00141 2.69047 R19 3.18039 0.00118 0.01103 0.00198 0.01306 3.19345 R20 2.76102 0.00087 -0.00069 0.00076 0.00007 2.76109 A1 2.08541 -0.00041 -0.00023 -0.00028 -0.00020 2.08521 A2 2.16272 -0.00043 0.00193 -0.00032 0.00007 2.16280 A3 2.03500 0.00083 -0.00174 0.00060 -0.00002 2.03498 A4 2.08625 -0.00016 -0.00048 -0.00118 -0.00160 2.08465 A5 2.11657 0.00090 0.00329 0.00603 0.00844 2.12501 A6 2.08030 -0.00074 -0.00285 -0.00485 -0.00690 2.07340 A7 2.10392 0.00017 0.00048 0.00105 0.00133 2.10526 A8 2.08566 0.00014 -0.00097 0.00011 -0.00076 2.08490 A9 2.09361 -0.00031 0.00049 -0.00116 -0.00058 2.09303 A10 2.09319 0.00022 -0.00022 0.00008 -0.00007 2.09311 A11 2.10025 -0.00042 0.00142 -0.00078 0.00061 2.10086 A12 2.08974 0.00019 -0.00120 0.00071 -0.00053 2.08921 A13 2.09181 0.00005 0.00001 -0.00040 -0.00037 2.09143 A14 2.09048 0.00026 -0.00138 0.00090 -0.00049 2.08999 A15 2.10089 -0.00031 0.00137 -0.00050 0.00086 2.10175 A16 2.10576 0.00013 0.00044 0.00076 0.00093 2.10668 A17 2.08669 0.00019 -0.00155 0.00025 -0.00116 2.08553 A18 2.09073 -0.00031 0.00111 -0.00101 0.00024 2.09097 A19 1.92188 -0.00004 -0.00237 -0.00086 -0.00304 1.91883 A20 1.95513 -0.00001 -0.00145 -0.00182 -0.00312 1.95200 A21 1.94095 -0.00042 0.00919 0.00400 0.01251 1.95347 A22 1.84776 0.00020 -0.00365 0.00187 -0.00188 1.84588 A23 1.87843 0.00009 -0.00258 -0.00098 -0.00349 1.87494 A24 1.91593 0.00021 0.00019 -0.00232 -0.00184 1.91410 A25 1.94726 -0.00021 -0.00111 -0.00124 -0.00175 1.94551 A26 1.92277 0.00081 -0.00354 0.00299 -0.00021 1.92256 A27 2.02250 -0.00010 -0.00044 -0.00186 -0.00443 2.01807 A28 1.90549 0.00006 -0.00131 0.00168 0.00023 1.90572 A29 1.79005 -0.00013 -0.00136 -0.00258 -0.00340 1.78665 A30 1.86865 -0.00051 0.00821 0.00091 0.00991 1.87856 A31 2.09453 -0.00086 -0.00709 -0.01331 -0.02189 2.07265 A32 1.66557 0.00091 0.00256 0.00358 0.00511 1.67069 A33 1.88396 0.00042 0.00292 -0.00023 0.00257 1.88653 A34 1.93782 -0.00010 -0.01178 0.00376 -0.00776 1.93006 D1 0.00180 -0.00005 -0.00037 -0.00436 -0.00472 -0.00292 D2 3.13142 0.00014 -0.00473 -0.00490 -0.00956 3.12187 D3 3.13152 -0.00031 -0.01034 -0.00475 -0.01518 3.11635 D4 -0.02204 -0.00012 -0.01470 -0.00530 -0.02001 -0.04205 D5 -0.00819 0.00000 0.00074 0.00475 0.00545 -0.00273 D6 3.12921 0.00001 0.00038 0.00591 0.00627 3.13548 D7 -3.13876 0.00025 0.00999 0.00512 0.01516 -3.12361 D8 -0.00137 0.00025 0.00963 0.00629 0.01597 0.01461 D9 2.00859 0.00006 0.04750 0.04478 0.09218 2.10077 D10 -2.15523 0.00056 0.04262 0.04813 0.09116 -2.06407 D11 -0.03093 0.00046 0.05041 0.05035 0.10093 0.07001 D12 -1.14455 -0.00020 0.03780 0.04438 0.08200 -1.06255 D13 0.97481 0.00030 0.03292 0.04774 0.08098 1.05579 D14 3.09911 0.00020 0.04071 0.04996 0.09075 -3.09332 D15 0.00463 0.00006 -0.00034 0.00071 0.00039 0.00503 D16 -3.13468 0.00008 -0.00050 0.00128 0.00081 -3.13387 D17 -3.12524 -0.00014 0.00391 0.00117 0.00498 -3.12026 D18 0.01863 -0.00012 0.00375 0.00174 0.00540 0.02403 D19 -1.48100 -0.00021 -0.01991 -0.02906 -0.04900 -1.52999 D20 2.75088 -0.00043 -0.01289 -0.02970 -0.04278 2.70810 D21 0.59963 -0.00040 -0.01881 -0.02830 -0.04736 0.55226 D22 1.64867 -0.00001 -0.02425 -0.02958 -0.05377 1.59490 D23 -0.40264 -0.00023 -0.01723 -0.03022 -0.04755 -0.45019 D24 -2.55389 -0.00019 -0.02315 -0.02882 -0.05214 -2.60603 D25 -0.00476 -0.00002 0.00068 0.00264 0.00329 -0.00147 D26 3.14075 -0.00001 0.00076 0.00117 0.00192 -3.14052 D27 3.13455 -0.00004 0.00084 0.00206 0.00287 3.13742 D28 -0.00313 -0.00003 0.00092 0.00059 0.00149 -0.00163 D29 -0.00161 -0.00003 -0.00032 -0.00228 -0.00259 -0.00420 D30 -3.13869 0.00002 -0.00067 -0.00192 -0.00256 -3.14125 D31 3.13609 -0.00005 -0.00038 -0.00082 -0.00123 3.13486 D32 -0.00099 0.00000 -0.00073 -0.00046 -0.00119 -0.00218 D33 0.00811 0.00004 -0.00039 -0.00142 -0.00179 0.00632 D34 -3.12928 0.00004 -0.00003 -0.00259 -0.00260 -3.13188 D35 -3.13803 -0.00001 -0.00005 -0.00178 -0.00182 -3.13985 D36 0.00777 -0.00001 0.00031 -0.00295 -0.00264 0.00513 D37 -0.97107 -0.00008 0.02040 0.01722 0.03774 -0.93333 D38 1.02181 0.00028 0.00942 0.02266 0.03203 1.05385 D39 1.13533 -0.00033 0.02135 0.01794 0.03926 1.17459 D40 3.12821 0.00003 0.01037 0.02337 0.03356 -3.12141 D41 3.13859 0.00007 0.01573 0.01842 0.03423 -3.11037 D42 -1.15171 0.00043 0.00474 0.02385 0.02853 -1.12318 D43 -0.60050 -0.00008 -0.04402 -0.05571 -0.09928 -0.69978 D44 -2.72607 0.00033 -0.04142 -0.05128 -0.09225 -2.81832 D45 1.55239 0.00052 -0.04253 -0.05237 -0.09485 1.45754 D46 1.02512 0.00009 0.01036 0.02390 0.03351 1.05864 D47 -0.92263 -0.00075 0.00898 0.02158 0.03039 -0.89224 Item Value Threshold Converged? Maximum Force 0.002388 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.164442 0.001800 NO RMS Displacement 0.043544 0.001200 NO Predicted change in Energy=-8.818039D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.359125 0.630655 0.039323 2 6 0 -3.956993 0.621423 0.024135 3 6 0 -3.256356 1.843971 -0.027970 4 6 0 -3.942805 3.053161 -0.058210 5 6 0 -5.345441 3.062325 -0.038654 6 6 0 -6.044556 1.860891 0.005872 7 1 0 -2.167619 1.836817 -0.047093 8 1 0 -3.397476 3.995078 -0.099448 9 1 0 -5.879894 4.010630 -0.062748 10 1 0 -7.134253 1.868226 0.011872 11 6 0 -3.180837 -0.648346 0.082896 12 1 0 -3.008121 -0.938127 1.141155 13 1 0 -2.176993 -0.537727 -0.365696 14 6 0 -6.207443 -0.613321 0.062273 15 1 0 -6.858644 -0.644930 0.961992 16 1 0 -6.842179 -0.661488 -0.850573 17 8 0 -5.495435 -1.842523 0.157850 18 16 0 -4.064131 -2.023453 -0.722148 19 8 0 -4.274575 -1.668762 -2.123839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402245 0.000000 3 C 2.428641 1.410046 0.000000 4 C 2.807848 2.433174 1.390780 0.000000 5 C 2.432958 2.808867 2.418424 1.402802 0.000000 6 C 1.408692 2.427866 2.788457 2.417224 1.390751 7 H 3.412917 2.164282 1.088929 2.151953 3.405949 8 H 3.897007 3.421970 2.156916 1.089170 2.160623 9 H 3.421381 3.897669 3.402730 2.160806 1.088808 10 H 2.164120 3.413158 3.878178 3.405044 2.151343 11 C 2.526397 1.489357 2.495924 3.781754 4.297600 12 H 3.033534 2.140161 3.027960 4.271123 4.781070 13 H 3.413960 2.159629 2.636583 4.013368 4.806911 14 C 1.505871 2.567211 3.841268 4.311171 3.776719 15 H 2.174165 3.301939 4.489001 4.818590 4.127325 16 H 2.158935 3.276472 4.451081 4.778371 4.094658 17 O 2.479766 2.907871 4.317203 5.140532 4.911074 18 S 3.049777 2.750234 4.011403 5.121284 5.289051 19 O 3.338089 3.155882 4.215297 5.164635 5.279956 6 7 8 9 10 6 C 0.000000 7 H 3.877373 0.000000 8 H 3.401894 2.484628 0.000000 9 H 2.157128 4.301941 2.482738 0.000000 10 H 1.089738 4.967084 4.301093 2.483724 0.000000 11 C 3.808292 2.686921 4.652050 5.386296 4.686969 12 H 4.282909 3.133479 5.101686 5.846936 5.116235 13 H 4.566123 2.395841 4.701785 5.872888 5.523187 14 C 2.480209 4.726025 5.399946 4.637224 2.649451 15 H 2.802864 5.402132 5.885237 4.866445 2.700859 16 H 2.780665 5.360841 5.840700 4.834806 2.688600 17 O 3.746986 4.965270 6.208480 5.869913 4.059149 18 S 4.420433 4.353636 6.087274 6.335769 5.010948 19 O 4.486307 4.587071 6.078367 6.251451 5.024868 11 12 13 14 15 11 C 0.000000 12 H 1.110728 0.000000 13 H 1.105068 1.766832 0.000000 14 C 3.026879 3.391923 4.053813 0.000000 15 H 3.781413 3.865823 4.867454 1.111106 0.000000 16 H 3.778486 4.329377 4.691949 1.112878 1.812716 17 O 2.605579 2.823393 3.603977 1.423737 1.984745 18 S 1.821874 2.401039 2.428113 2.682829 3.542027 19 O 2.665931 3.577418 2.961445 3.103066 4.153070 16 17 18 19 16 H 0.000000 17 O 2.055597 0.000000 18 S 3.096609 1.689901 0.000000 19 O 3.037827 2.593607 1.461105 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.642902 0.749738 0.140250 2 6 0 0.542172 -0.637966 0.314663 3 6 0 1.692044 -1.440451 0.166189 4 6 0 2.920568 -0.867390 -0.144614 5 6 0 3.021987 0.521351 -0.314810 6 6 0 1.891537 1.319624 -0.176853 7 1 0 1.612626 -2.518880 0.294444 8 1 0 3.805958 -1.491260 -0.259338 9 1 0 3.985144 0.966877 -0.558406 10 1 0 1.969014 2.397388 -0.318106 11 6 0 -0.746929 -1.291152 0.674874 12 1 0 -0.867295 -1.308509 1.778924 13 1 0 -0.776388 -2.347914 0.353067 14 6 0 -0.523512 1.696527 0.243765 15 1 0 -0.363786 2.452854 1.041896 16 1 0 -0.682187 2.217059 -0.726990 17 8 0 -1.762501 1.107843 0.625060 18 16 0 -2.177687 -0.399612 -0.016005 19 8 0 -2.048088 -0.392281 -1.471333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0951709 0.7534030 0.6316783 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 343.8018960321 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005738 -0.002674 0.000326 Ang= -0.73 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) = -0.778427500695E-01 A.U. after 16 cycles NFock= 15 Conv=0.88D-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 -0.001723835 0.000892663 0.000429294 2 6 0.001288836 -0.000139960 0.000172647 3 6 0.000473122 -0.001717941 0.000063899 4 6 -0.001388536 0.001152568 -0.000000327 5 6 0.001406681 0.001483515 -0.000093538 6 6 -0.000203772 -0.001745869 -0.000011833 7 1 -0.000119387 0.000253855 -0.000008034 8 1 0.000215294 -0.000353273 0.000007251 9 1 -0.000210630 -0.000371055 0.000013857 10 1 0.000000495 0.000287345 0.000018074 11 6 0.001135930 0.000586496 0.001247985 12 1 -0.000219407 0.000287197 -0.000217134 13 1 0.000176435 0.000110428 -0.000811057 14 6 -0.001371605 0.002455073 -0.000533950 15 1 -0.000123051 0.000011596 0.000314322 16 1 0.000458463 -0.000734923 0.000193664 17 8 0.000952790 -0.001957023 -0.000880243 18 16 -0.000535441 -0.000534098 0.001281445 19 8 -0.000212382 0.000033407 -0.001186323 ------------------------------------------------------------------- Cartesian Forces: Max 0.002455073 RMS 0.000860830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022541 RMS 0.000411087 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 21 22 23 DE= -1.21D-04 DEPred=-8.82D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 2.3754D+00 9.5823D-01 Trust test= 1.37D+00 RLast= 3.19D-01 DXMaxT set to 1.41D+00 ITU= 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00038 0.00411 0.01166 0.01376 0.01559 Eigenvalues --- 0.02143 0.02148 0.02155 0.02156 0.02159 Eigenvalues --- 0.02165 0.03635 0.04172 0.05323 0.06382 Eigenvalues --- 0.07021 0.09183 0.09952 0.10857 0.11347 Eigenvalues --- 0.12422 0.15106 0.15994 0.16002 0.16024 Eigenvalues --- 0.16571 0.18414 0.21979 0.22199 0.23054 Eigenvalues --- 0.24544 0.25081 0.28901 0.29970 0.33664 Eigenvalues --- 0.33714 0.33734 0.33758 0.34509 0.35759 Eigenvalues --- 0.37301 0.37629 0.38040 0.40452 0.42176 Eigenvalues --- 0.43355 0.46048 0.46789 0.47981 0.52177 Eigenvalues --- 0.74661 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-3.48159497D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.28780 0.19595 -0.48375 Iteration 1 RMS(Cart)= 0.02368270 RMS(Int)= 0.00049592 Iteration 2 RMS(Cart)= 0.00037712 RMS(Int)= 0.00039248 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00039248 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64986 0.00152 -0.00012 0.00378 0.00336 2.65322 R2 2.66204 -0.00054 0.00025 -0.00144 -0.00129 2.66075 R3 2.84568 0.00018 0.00269 -0.00016 0.00225 2.84793 R4 2.66460 -0.00060 0.00090 -0.00094 -0.00012 2.66448 R5 2.81448 -0.00012 -0.00084 -0.00209 -0.00277 2.81170 R6 2.62819 0.00102 -0.00108 0.00202 0.00105 2.62924 R7 2.05778 -0.00012 0.00011 -0.00028 -0.00017 2.05761 R8 2.65091 -0.00065 -0.00017 -0.00210 -0.00208 2.64883 R9 2.05823 -0.00020 0.00020 -0.00036 -0.00016 2.05807 R10 2.62814 0.00117 -0.00093 0.00247 0.00162 2.62975 R11 2.05755 -0.00022 0.00022 -0.00052 -0.00030 2.05725 R12 2.05931 0.00000 -0.00008 -0.00001 -0.00009 2.05922 R13 2.09897 -0.00032 0.00149 -0.00076 0.00072 2.09970 R14 2.08828 0.00050 -0.00029 0.00114 0.00084 2.08912 R15 3.44284 0.00096 -0.00308 0.00471 0.00188 3.44472 R16 2.09969 0.00033 -0.00059 0.00075 0.00016 2.09984 R17 2.10303 -0.00039 0.00073 -0.00125 -0.00052 2.10251 R18 2.69047 0.00202 -0.00172 0.00583 0.00395 2.69442 R19 3.19345 -0.00032 0.01051 -0.00415 0.00645 3.19990 R20 2.76109 0.00118 -0.00040 0.00065 0.00025 2.76134 A1 2.08521 -0.00007 -0.00020 -0.00048 -0.00040 2.08481 A2 2.16280 -0.00031 0.00120 -0.00055 -0.00080 2.16199 A3 2.03498 0.00038 -0.00107 0.00107 0.00105 2.03603 A4 2.08465 -0.00013 -0.00075 -0.00107 -0.00173 2.08293 A5 2.12501 0.00056 0.00445 0.00458 0.00808 2.13310 A6 2.07340 -0.00042 -0.00373 -0.00347 -0.00638 2.06702 A7 2.10526 0.00011 0.00068 0.00101 0.00148 2.10674 A8 2.08490 0.00021 -0.00081 0.00108 0.00037 2.08527 A9 2.09303 -0.00031 0.00013 -0.00209 -0.00186 2.09117 A10 2.09311 0.00008 -0.00016 0.00006 -0.00004 2.09307 A11 2.10086 -0.00041 0.00105 -0.00217 -0.00115 2.09971 A12 2.08921 0.00033 -0.00089 0.00211 0.00119 2.09040 A13 2.09143 -0.00006 -0.00010 -0.00055 -0.00062 2.09081 A14 2.08999 0.00041 -0.00098 0.00244 0.00144 2.09144 A15 2.10175 -0.00035 0.00109 -0.00189 -0.00082 2.10093 A16 2.10668 0.00007 0.00054 0.00103 0.00131 2.10799 A17 2.08553 0.00026 -0.00129 0.00114 -0.00002 2.08551 A18 2.09097 -0.00033 0.00075 -0.00217 -0.00129 2.08968 A19 1.91883 -0.00017 -0.00233 0.00147 -0.00065 1.91818 A20 1.95200 0.00007 -0.00179 -0.00189 -0.00347 1.94853 A21 1.95347 -0.00025 0.00923 0.00131 0.00974 1.96320 A22 1.84588 0.00027 -0.00278 0.00402 0.00113 1.84701 A23 1.87494 0.00015 -0.00258 0.00140 -0.00110 1.87384 A24 1.91410 -0.00004 -0.00041 -0.00604 -0.00608 1.90801 A25 1.94551 0.00002 -0.00119 -0.00158 -0.00222 1.94329 A26 1.92256 0.00059 -0.00223 0.00379 0.00187 1.92443 A27 2.01807 -0.00021 -0.00154 0.00503 0.00159 2.01966 A28 1.90572 0.00005 -0.00074 0.00272 0.00186 1.90758 A29 1.78665 0.00012 -0.00181 0.00033 -0.00098 1.78566 A30 1.87856 -0.00062 0.00789 -0.01080 -0.00224 1.87633 A31 2.07265 0.00011 -0.01065 0.01237 0.00038 2.07303 A32 1.67069 0.00029 0.00304 0.01061 0.01255 1.68324 A33 1.88653 0.00024 0.00253 -0.00366 -0.00119 1.88534 A34 1.93006 -0.00017 -0.00945 0.00005 -0.00912 1.92093 D1 -0.00292 -0.00002 -0.00159 -0.00013 -0.00173 -0.00465 D2 3.12187 0.00005 -0.00565 0.00214 -0.00346 3.11841 D3 3.11635 -0.00018 -0.01070 0.00185 -0.00895 3.10740 D4 -0.04205 -0.00010 -0.01477 0.00413 -0.01068 -0.05273 D5 -0.00273 -0.00001 0.00202 0.00057 0.00257 -0.00016 D6 3.13548 -0.00003 0.00204 0.00187 0.00389 3.13937 D7 -3.12361 0.00014 0.01048 -0.00126 0.00930 -3.11431 D8 0.01461 0.00013 0.01050 0.00005 0.01062 0.02522 D9 2.10077 0.00000 0.05564 -0.02050 0.03505 2.13582 D10 -2.06407 0.00048 0.05235 -0.01552 0.03719 -2.02688 D11 0.07001 -0.00002 0.05994 -0.02318 0.03687 0.10688 D12 -1.06255 -0.00015 0.04676 -0.01858 0.02800 -1.03455 D13 1.05579 0.00033 0.04348 -0.01361 0.03014 1.08593 D14 -3.09332 -0.00018 0.05106 -0.02126 0.02982 -3.06349 D15 0.00503 0.00005 -0.00009 -0.00027 -0.00032 0.00471 D16 -3.13387 0.00003 -0.00007 0.00024 0.00021 -3.13366 D17 -3.12026 -0.00004 0.00383 -0.00255 0.00121 -3.11905 D18 0.02403 -0.00005 0.00385 -0.00204 0.00174 0.02577 D19 -1.52999 -0.00011 -0.02630 -0.00748 -0.03380 -1.56380 D20 2.70810 -0.00038 -0.02021 -0.01225 -0.03266 2.67543 D21 0.55226 -0.00019 -0.02516 -0.00390 -0.02934 0.52292 D22 1.59490 -0.00003 -0.03033 -0.00520 -0.03548 1.55942 D23 -0.45019 -0.00030 -0.02424 -0.00997 -0.03434 -0.48453 D24 -2.60603 -0.00011 -0.02919 -0.00162 -0.03102 -2.63704 D25 -0.00147 -0.00003 0.00137 0.00025 0.00158 0.00011 D26 -3.14052 -0.00002 0.00102 0.00078 0.00178 -3.13874 D27 3.13742 -0.00002 0.00134 -0.00026 0.00105 3.13847 D28 -0.00163 0.00000 0.00099 0.00026 0.00125 -0.00039 D29 -0.00420 0.00000 -0.00094 0.00018 -0.00076 -0.00497 D30 -3.14125 0.00002 -0.00115 0.00005 -0.00108 3.14085 D31 3.13486 -0.00002 -0.00059 -0.00035 -0.00096 3.13390 D32 -0.00218 0.00000 -0.00079 -0.00048 -0.00128 -0.00346 D33 0.00632 0.00003 -0.00076 -0.00059 -0.00132 0.00500 D34 -3.13188 0.00004 -0.00077 -0.00191 -0.00264 -3.13452 D35 -3.13985 0.00001 -0.00056 -0.00044 -0.00099 -3.14084 D36 0.00513 0.00002 -0.00057 -0.00176 -0.00232 0.00282 D37 -0.93333 0.00015 0.02336 0.01588 0.03936 -0.89397 D38 1.05385 0.00014 0.01499 0.01927 0.03422 1.08807 D39 1.17459 -0.00010 0.02438 0.01941 0.04375 1.21834 D40 -3.12141 -0.00012 0.01601 0.02280 0.03861 -3.08280 D41 -3.11037 0.00027 0.01949 0.02184 0.04142 -3.06894 D42 -1.12318 0.00026 0.01112 0.02522 0.03629 -1.08690 D43 -0.69978 0.00005 -0.05555 0.03877 -0.01636 -0.71614 D44 -2.81832 0.00006 -0.05193 0.03774 -0.01380 -2.83212 D45 1.45754 0.00019 -0.05336 0.03876 -0.01456 1.44298 D46 1.05864 -0.00005 0.01600 -0.03387 -0.01861 1.04002 D47 -0.89224 -0.00039 0.01425 -0.03458 -0.02045 -0.91269 Item Value Threshold Converged? Maximum Force 0.002023 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.119268 0.001800 NO RMS Displacement 0.023657 0.001200 NO Predicted change in Energy=-7.178985D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.363505 0.634222 0.038952 2 6 0 -3.959650 0.622179 0.020926 3 6 0 -3.258749 1.844693 -0.026483 4 6 0 -3.943343 3.055728 -0.049738 5 6 0 -5.344791 3.067300 -0.025838 6 6 0 -6.045616 1.865745 0.015097 7 1 0 -2.170147 1.837685 -0.048058 8 1 0 -3.395381 3.996100 -0.089038 9 1 0 -5.878887 4.015765 -0.043390 10 1 0 -7.135196 1.875796 0.026961 11 6 0 -3.176476 -0.641818 0.073521 12 1 0 -2.969745 -0.915011 1.130496 13 1 0 -2.187593 -0.529077 -0.407685 14 6 0 -6.214152 -0.609797 0.046193 15 1 0 -6.888612 -0.633386 0.928967 16 1 0 -6.823067 -0.665612 -0.883316 17 8 0 -5.507411 -1.841881 0.170562 18 16 0 -4.061268 -2.042257 -0.687243 19 8 0 -4.269288 -1.731876 -2.099900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404023 0.000000 3 C 2.428893 1.409983 0.000000 4 C 2.808632 2.434629 1.391335 0.000000 5 C 2.434012 2.810590 2.417920 1.401699 0.000000 6 C 1.408010 2.428528 2.787257 2.416571 1.391606 7 H 3.413712 2.164378 1.088838 2.151244 3.404527 8 H 3.897706 3.422548 2.156649 1.089085 2.160292 9 H 3.421583 3.899235 3.402788 2.160566 1.088648 10 H 2.163455 3.414043 3.876941 3.403829 2.151284 11 C 2.532306 1.487889 2.489881 3.778243 4.297559 12 H 3.053143 2.138694 3.006341 4.255303 4.778781 13 H 3.411622 2.156219 2.632009 4.007693 4.800794 14 C 1.507062 2.569276 3.842422 4.312986 3.779156 15 H 2.173685 3.313578 4.497740 4.820999 4.121906 16 H 2.161126 3.267295 4.442990 4.778706 4.105508 17 O 2.483771 2.913683 4.322746 5.146009 4.915798 18 S 3.063776 2.758812 4.023558 5.139043 5.309657 19 O 3.372005 3.183606 4.255831 5.218290 5.337651 6 7 8 9 10 6 C 0.000000 7 H 3.876085 0.000000 8 H 3.401912 2.482264 0.000000 9 H 2.157268 4.301024 2.484003 0.000000 10 H 1.089691 4.965762 4.300624 2.482485 0.000000 11 C 3.810938 2.678697 4.645926 5.386072 4.691696 12 H 4.293915 3.099303 5.078133 5.844114 5.133944 13 H 4.560511 2.393992 4.694413 5.866340 5.518252 14 C 2.481467 4.727899 5.401670 4.638561 2.650823 15 H 2.791318 5.415227 5.888220 4.855886 2.677762 16 H 2.796309 5.349188 5.840502 4.848942 2.717496 17 O 3.749710 4.972357 6.213701 5.873311 4.060963 18 S 4.438851 4.363352 6.104343 6.357509 5.030930 19 O 4.535574 4.621495 6.133269 6.313114 5.074668 11 12 13 14 15 11 C 0.000000 12 H 1.111111 0.000000 13 H 1.105513 1.768250 0.000000 14 C 3.037967 3.434391 4.052862 0.000000 15 H 3.809437 3.934139 4.888465 1.111190 0.000000 16 H 3.770109 4.354966 4.661811 1.112601 1.813754 17 O 2.623514 2.867109 3.616492 1.425826 1.985788 18 S 1.822868 2.401308 2.424566 2.687895 3.548370 19 O 2.665750 3.576527 2.940029 3.106006 4.152297 16 17 18 19 16 H 0.000000 17 O 2.055533 0.000000 18 S 3.092107 1.693313 0.000000 19 O 3.023041 2.588445 1.461236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651835 0.750384 0.133017 2 6 0 0.546566 -0.639718 0.299793 3 6 0 1.696910 -1.442071 0.154918 4 6 0 2.929194 -0.869777 -0.144697 5 6 0 3.034810 0.518676 -0.305336 6 6 0 1.904027 1.318420 -0.170040 7 1 0 1.616326 -2.521101 0.276442 8 1 0 3.813019 -1.496018 -0.257764 9 1 0 3.999893 0.964920 -0.539074 10 1 0 1.986072 2.397015 -0.301673 11 6 0 -0.739376 -1.301611 0.649175 12 1 0 -0.847796 -1.358344 1.753528 13 1 0 -0.771246 -2.346334 0.289041 14 6 0 -0.516634 1.697973 0.222418 15 1 0 -0.351241 2.471459 1.002871 16 1 0 -0.685178 2.195469 -0.758383 17 8 0 -1.754437 1.117478 0.627199 18 16 0 -2.185888 -0.397654 0.006283 19 8 0 -2.099266 -0.384760 -1.452326 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1043962 0.7481515 0.6259255 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 343.4497886721 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000902 -0.001928 0.000893 Ang= -0.26 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) = -0.779029407183E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-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 -0.000342116 -0.000423558 -0.000186455 2 6 -0.000283227 0.001023419 0.000071619 3 6 0.000218460 -0.001441469 0.000071806 4 6 -0.000896904 0.000983428 -0.000027119 5 6 0.000834478 0.000989852 -0.000005808 6 6 -0.000218977 -0.001585612 0.000100440 7 1 -0.000032689 0.000209667 0.000006303 8 1 0.000203316 -0.000262976 0.000029776 9 1 -0.000219507 -0.000289960 0.000012978 10 1 -0.000062816 0.000256390 -0.000079416 11 6 0.000545932 -0.001057482 0.001337804 12 1 -0.000254431 0.000311977 -0.000378842 13 1 0.000319349 0.000033475 -0.000721600 14 6 -0.000121808 0.001722736 -0.000311839 15 1 -0.000124432 -0.000194952 0.000153068 16 1 0.000455041 -0.000409497 0.000207564 17 8 0.002287114 -0.000274476 -0.000836457 18 16 -0.002409578 0.000305570 0.001793211 19 8 0.000102796 0.000103468 -0.001237033 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409578 RMS 0.000776438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002166933 RMS 0.000361734 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 20 22 23 24 DE= -6.02D-05 DEPred=-7.18D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.3754D+00 4.7159D-01 Trust test= 8.38D-01 RLast= 1.57D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00082 0.00540 0.01346 0.01371 0.01587 Eigenvalues --- 0.02144 0.02154 0.02155 0.02158 0.02162 Eigenvalues --- 0.02165 0.03960 0.04156 0.05365 0.06256 Eigenvalues --- 0.06970 0.09049 0.10019 0.10919 0.11333 Eigenvalues --- 0.12406 0.14984 0.15994 0.16002 0.16020 Eigenvalues --- 0.16352 0.18468 0.21999 0.22353 0.23569 Eigenvalues --- 0.24531 0.25064 0.29033 0.33623 0.33701 Eigenvalues --- 0.33719 0.33743 0.34228 0.34713 0.35938 Eigenvalues --- 0.37297 0.37597 0.38901 0.41162 0.42046 Eigenvalues --- 0.43248 0.46087 0.46773 0.50343 0.53025 Eigenvalues --- 0.74138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-2.17495338D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96436 0.47117 -0.77529 0.33976 Iteration 1 RMS(Cart)= 0.02600555 RMS(Int)= 0.00045522 Iteration 2 RMS(Cart)= 0.00054664 RMS(Int)= 0.00011835 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00011835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65322 -0.00012 0.00085 -0.00039 0.00037 2.65359 R2 2.66075 -0.00060 -0.00007 -0.00132 -0.00143 2.65932 R3 2.84793 -0.00110 0.00083 -0.00229 -0.00153 2.84640 R4 2.66448 -0.00053 -0.00006 -0.00047 -0.00056 2.66392 R5 2.81170 0.00063 -0.00055 0.00235 0.00184 2.81354 R6 2.62924 0.00086 0.00025 0.00099 0.00127 2.63052 R7 2.05761 -0.00003 0.00001 -0.00003 -0.00002 2.05758 R8 2.64883 -0.00028 -0.00028 -0.00075 -0.00097 2.64786 R9 2.05807 -0.00013 -0.00007 -0.00019 -0.00025 2.05782 R10 2.62975 0.00074 0.00037 0.00080 0.00119 2.63094 R11 2.05725 -0.00015 -0.00007 -0.00028 -0.00035 2.05690 R12 2.05922 0.00006 0.00006 0.00002 0.00007 2.05929 R13 2.09970 -0.00048 0.00009 -0.00061 -0.00052 2.09918 R14 2.08912 0.00060 -0.00032 0.00147 0.00115 2.09027 R15 3.44472 0.00002 0.00062 0.00012 0.00079 3.44551 R16 2.09984 0.00020 -0.00012 0.00019 0.00007 2.09991 R17 2.10251 -0.00040 -0.00038 -0.00015 -0.00053 2.10198 R18 2.69442 0.00016 0.00017 0.00024 0.00037 2.69479 R19 3.19990 -0.00217 0.00071 -0.00235 -0.00160 3.19829 R20 2.76134 0.00120 0.00032 0.00136 0.00168 2.76302 A1 2.08481 0.00022 0.00003 0.00075 0.00086 2.08567 A2 2.16199 0.00004 -0.00077 0.00027 -0.00090 2.16109 A3 2.03603 -0.00025 0.00070 -0.00110 -0.00005 2.03598 A4 2.08293 0.00005 -0.00043 -0.00077 -0.00116 2.08176 A5 2.13310 -0.00021 0.00197 0.00251 0.00417 2.13727 A6 2.06702 0.00016 -0.00155 -0.00178 -0.00306 2.06396 A7 2.10674 -0.00001 0.00032 0.00049 0.00075 2.10749 A8 2.08527 0.00022 0.00007 0.00067 0.00078 2.08605 A9 2.09117 -0.00021 -0.00040 -0.00116 -0.00152 2.08965 A10 2.09307 -0.00010 0.00006 -0.00022 -0.00014 2.09293 A11 2.09971 -0.00027 -0.00031 -0.00103 -0.00134 2.09837 A12 2.09040 0.00037 0.00024 0.00125 0.00148 2.09188 A13 2.09081 -0.00015 -0.00014 -0.00042 -0.00055 2.09026 A14 2.09144 0.00042 0.00033 0.00144 0.00176 2.09320 A15 2.10093 -0.00027 -0.00019 -0.00102 -0.00121 2.09972 A16 2.10799 -0.00001 0.00017 0.00017 0.00025 2.10824 A17 2.08551 0.00027 0.00016 0.00071 0.00092 2.08642 A18 2.08968 -0.00026 -0.00033 -0.00088 -0.00116 2.08852 A19 1.91818 -0.00009 -0.00028 -0.00182 -0.00204 1.91614 A20 1.94853 0.00012 -0.00061 -0.00166 -0.00216 1.94637 A21 1.96320 -0.00033 0.00115 0.00446 0.00532 1.96853 A22 1.84701 0.00020 0.00071 0.00194 0.00263 1.84964 A23 1.87384 0.00020 -0.00037 0.00044 0.00012 1.87396 A24 1.90801 -0.00005 -0.00066 -0.00345 -0.00398 1.90404 A25 1.94329 0.00010 -0.00021 0.00323 0.00315 1.94644 A26 1.92443 0.00033 0.00137 -0.00113 0.00036 1.92479 A27 2.01966 0.00001 -0.00180 -0.00396 -0.00630 2.01335 A28 1.90758 0.00004 0.00060 0.00074 0.00131 1.90889 A29 1.78566 -0.00003 -0.00086 -0.00023 -0.00093 1.78473 A30 1.87633 -0.00050 0.00086 0.00158 0.00262 1.87894 A31 2.07303 0.00025 -0.00649 -0.00309 -0.00998 2.06306 A32 1.68324 0.00004 0.00068 0.00131 0.00169 1.68492 A33 1.88534 0.00016 -0.00009 -0.00131 -0.00148 1.88386 A34 1.92093 0.00027 0.00202 -0.00427 -0.00218 1.91875 D1 -0.00465 -0.00003 -0.00183 0.00193 0.00009 -0.00456 D2 3.11841 -0.00002 -0.00200 -0.00093 -0.00293 3.11548 D3 3.10740 -0.00002 -0.00184 -0.00155 -0.00339 3.10401 D4 -0.05273 -0.00002 -0.00201 -0.00441 -0.00641 -0.05914 D5 -0.00016 0.00000 0.00197 -0.00137 0.00059 0.00043 D6 3.13937 -0.00002 0.00243 -0.00164 0.00078 3.14015 D7 -3.11431 -0.00001 0.00197 0.00184 0.00385 -3.11047 D8 0.02522 -0.00004 0.00243 0.00157 0.00403 0.02925 D9 2.13582 -0.00015 0.01846 0.03140 0.04980 2.18563 D10 -2.02688 0.00019 0.02003 0.03374 0.05384 -1.97304 D11 0.10688 -0.00020 0.02095 0.03201 0.05296 0.15985 D12 -1.03455 -0.00013 0.01845 0.02804 0.04643 -0.98813 D13 1.08593 0.00021 0.02003 0.03037 0.05046 1.13640 D14 -3.06349 -0.00018 0.02094 0.02865 0.04959 -3.01391 D15 0.00471 0.00004 0.00033 -0.00099 -0.00065 0.00405 D16 -3.13366 0.00000 0.00056 -0.00146 -0.00090 -3.13456 D17 -3.11905 0.00004 0.00044 0.00171 0.00216 -3.11690 D18 0.02577 0.00000 0.00068 0.00124 0.00192 0.02768 D19 -1.56380 -0.00004 -0.01157 -0.02288 -0.03443 -1.59823 D20 2.67543 -0.00029 -0.01192 -0.02312 -0.03509 2.64035 D21 0.52292 -0.00006 -0.01149 -0.02066 -0.03220 0.49073 D22 1.55942 -0.00003 -0.01172 -0.02570 -0.03740 1.52202 D23 -0.48453 -0.00028 -0.01207 -0.02594 -0.03806 -0.52259 D24 -2.63704 -0.00005 -0.01164 -0.02349 -0.03517 -2.67221 D25 0.00011 -0.00002 0.00108 -0.00054 0.00054 0.00065 D26 -3.13874 -0.00003 0.00045 0.00018 0.00062 -3.13812 D27 3.13847 0.00002 0.00085 -0.00006 0.00079 3.13926 D28 -0.00039 0.00001 0.00021 0.00066 0.00087 0.00048 D29 -0.00497 -0.00001 -0.00097 0.00111 0.00014 -0.00482 D30 3.14085 0.00001 -0.00079 0.00054 -0.00024 3.14061 D31 3.13390 0.00000 -0.00033 0.00040 0.00006 3.13396 D32 -0.00346 0.00002 -0.00016 -0.00017 -0.00033 -0.00379 D33 0.00500 0.00002 -0.00056 -0.00015 -0.00071 0.00430 D34 -3.13452 0.00004 -0.00103 0.00012 -0.00090 -3.13542 D35 -3.14084 0.00000 -0.00074 0.00042 -0.00031 -3.14115 D36 0.00282 0.00003 -0.00120 0.00069 -0.00050 0.00232 D37 -0.89397 -0.00014 0.00625 0.01830 0.02459 -0.86938 D38 1.08807 0.00022 0.00868 0.01386 0.02252 1.11059 D39 1.21834 -0.00032 0.00635 0.01906 0.02542 1.24376 D40 -3.08280 0.00004 0.00878 0.01462 0.02334 -3.05946 D41 -3.06894 -0.00001 0.00666 0.01985 0.02657 -3.04237 D42 -1.08690 0.00035 0.00909 0.01540 0.02449 -1.06240 D43 -0.71614 -0.00019 -0.02371 -0.03233 -0.05598 -0.77211 D44 -2.83212 -0.00030 -0.02186 -0.03400 -0.05579 -2.88791 D45 1.44298 -0.00014 -0.02248 -0.03533 -0.05785 1.38513 D46 1.04002 0.00032 0.01080 0.00853 0.01906 1.05909 D47 -0.91269 0.00005 0.01010 0.01053 0.02054 -0.89215 Item Value Threshold Converged? Maximum Force 0.002167 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.092045 0.001800 NO RMS Displacement 0.026001 0.001200 NO Predicted change in Energy=-2.857180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.364275 0.636929 0.035457 2 6 0 -3.960260 0.623793 0.015461 3 6 0 -3.259920 1.846562 -0.024221 4 6 0 -3.944332 3.058609 -0.038762 5 6 0 -5.345234 3.070443 -0.013034 6 6 0 -6.046031 1.867932 0.021160 7 1 0 -2.171336 1.840893 -0.046503 8 1 0 -3.394806 3.998120 -0.072724 9 1 0 -5.880634 4.018068 -0.023470 10 1 0 -7.135613 1.878918 0.035291 11 6 0 -3.172284 -0.638615 0.061654 12 1 0 -2.933634 -0.894570 1.115928 13 1 0 -2.199223 -0.528582 -0.452689 14 6 0 -6.214481 -0.606420 0.030763 15 1 0 -6.924817 -0.617799 0.885229 16 1 0 -6.782786 -0.681323 -0.922481 17 8 0 -5.506280 -1.831188 0.209467 18 16 0 -4.067879 -2.056688 -0.653428 19 8 0 -4.289049 -1.780584 -2.072111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404219 0.000000 3 C 2.427979 1.409686 0.000000 4 C 2.808252 2.435472 1.392009 0.000000 5 C 2.434072 2.811595 2.417963 1.401188 0.000000 6 C 1.407254 2.428653 2.786563 2.416287 1.392236 7 H 3.413372 2.164583 1.088827 2.150908 3.403901 8 H 3.897193 3.422514 2.156328 1.088950 2.160629 9 H 3.420847 3.900058 3.403466 2.161032 1.088464 10 H 2.163371 3.414470 3.876285 3.403150 2.151168 11 C 2.536242 1.488863 2.488204 3.778307 4.299349 12 H 3.069353 2.137853 2.986672 4.240572 4.776160 13 H 3.407970 2.156011 2.636280 4.010571 4.800382 14 C 1.506250 2.568107 3.840518 4.311711 3.778470 15 H 2.175258 3.329662 4.509063 4.822139 4.111580 16 H 2.160465 3.248033 4.428054 4.777539 4.119394 17 O 2.478316 2.907705 4.315854 5.139204 4.909321 18 S 3.067700 2.764774 4.035351 5.153576 5.322520 19 O 3.382651 3.201107 4.290588 5.260335 5.374736 6 7 8 9 10 6 C 0.000000 7 H 3.875380 0.000000 8 H 3.402281 2.480160 0.000000 9 H 2.156950 4.301105 2.486396 0.000000 10 H 1.089729 4.965097 4.300735 2.480803 0.000000 11 C 3.813507 2.676108 4.644016 5.387680 4.695385 12 H 4.303133 3.068405 5.056085 5.840980 5.149432 13 H 4.556945 2.404200 4.697321 5.865922 5.513813 14 C 2.480098 4.726768 5.400284 4.636840 2.650550 15 H 2.774480 5.432207 5.889428 4.838110 2.645832 16 H 2.816375 5.328638 5.839323 4.868919 2.756202 17 O 3.743031 4.967047 6.206351 5.865850 4.055855 18 S 4.446437 4.376799 6.119718 6.370682 5.037294 19 O 4.558556 4.658636 6.179858 6.352514 5.092742 11 12 13 14 15 11 C 0.000000 12 H 1.110838 0.000000 13 H 1.106121 1.770273 0.000000 14 C 3.042524 3.467646 4.045007 0.000000 15 H 3.841902 4.007414 4.912151 1.111224 0.000000 16 H 3.742469 4.360798 4.610107 1.112320 1.814394 17 O 2.625189 2.883996 3.615503 1.426023 1.985249 18 S 1.823284 2.401593 2.422247 2.679421 3.549643 19 O 2.665373 3.575719 2.925305 3.083509 4.128584 16 17 18 19 16 H 0.000000 17 O 2.057417 0.000000 18 S 3.055281 1.692465 0.000000 19 O 2.957828 2.586467 1.462126 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.654531 0.746812 0.123981 2 6 0 0.549938 -0.644636 0.281346 3 6 0 1.703701 -1.442700 0.143001 4 6 0 2.938177 -0.865856 -0.141621 5 6 0 3.042216 0.523265 -0.292780 6 6 0 1.907547 1.319503 -0.162965 7 1 0 1.625960 -2.522677 0.257676 8 1 0 3.823387 -1.490749 -0.249898 9 1 0 4.007545 0.974667 -0.514430 10 1 0 1.989273 2.399110 -0.286568 11 6 0 -0.735551 -1.316327 0.617595 12 1 0 -0.832503 -1.412434 1.720012 13 1 0 -0.771484 -2.347043 0.217798 14 6 0 -0.517225 1.689939 0.203287 15 1 0 -0.345779 2.490900 0.954212 16 1 0 -0.709059 2.150984 -0.790641 17 8 0 -1.739231 1.109149 0.653759 18 16 0 -2.191189 -0.394307 0.021471 19 8 0 -2.134310 -0.358378 -1.439106 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1188499 0.7449665 0.6231145 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 343.3939260345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003499 -0.001471 0.000222 Ang= -0.44 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) = -0.779583390736E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.000105693 -0.000324676 -0.000214324 2 6 0.000075233 0.000830900 0.000153090 3 6 0.000143089 -0.001030424 0.000067907 4 6 -0.000665493 0.000630031 -0.000058469 5 6 0.000637093 0.000662924 0.000014512 6 6 -0.000209671 -0.000906917 0.000074692 7 1 -0.000019083 0.000137708 0.000004812 8 1 0.000140855 -0.000163625 0.000040809 9 1 -0.000148932 -0.000170215 0.000011222 10 1 -0.000053410 0.000191594 -0.000085743 11 6 0.000164953 -0.000847689 0.000816143 12 1 -0.000176048 0.000237009 -0.000353557 13 1 0.000204455 0.000106461 -0.000490080 14 6 -0.000305449 0.001055183 -0.000030356 15 1 -0.000096460 -0.000145391 0.000046848 16 1 0.000180664 -0.000262408 0.000134408 17 8 0.001692478 -0.000308886 -0.000755910 18 16 -0.001498543 0.000259817 0.001469832 19 8 0.000039961 0.000048606 -0.000845835 ------------------------------------------------------------------- Cartesian Forces: Max 0.001692478 RMS 0.000541229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001516724 RMS 0.000238431 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 20 23 24 25 DE= -5.54D-05 DEPred=-2.86D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 2.3754D+00 5.7916D-01 Trust test= 1.94D+00 RLast= 1.93D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00052 0.00572 0.01331 0.01386 0.01575 Eigenvalues --- 0.02146 0.02155 0.02155 0.02156 0.02160 Eigenvalues --- 0.02165 0.03933 0.04149 0.05291 0.06227 Eigenvalues --- 0.06807 0.09088 0.10110 0.10897 0.11128 Eigenvalues --- 0.11999 0.14912 0.15614 0.16000 0.16005 Eigenvalues --- 0.16033 0.18408 0.21981 0.22078 0.22960 Eigenvalues --- 0.23964 0.24672 0.29316 0.32532 0.33696 Eigenvalues --- 0.33713 0.33741 0.33778 0.34603 0.36097 Eigenvalues --- 0.37158 0.37488 0.37743 0.40275 0.42057 Eigenvalues --- 0.42950 0.45948 0.46721 0.47208 0.52772 Eigenvalues --- 0.72254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.30770661D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.37408 -1.04688 -0.42043 -0.14729 0.24053 Iteration 1 RMS(Cart)= 0.03726362 RMS(Int)= 0.00083374 Iteration 2 RMS(Cart)= 0.00103644 RMS(Int)= 0.00010191 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00010191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65359 0.00004 0.00174 -0.00016 0.00151 2.65510 R2 2.65932 -0.00021 -0.00251 0.00044 -0.00209 2.65723 R3 2.84640 -0.00042 -0.00249 0.00098 -0.00146 2.84494 R4 2.66392 -0.00043 -0.00121 -0.00062 -0.00186 2.66206 R5 2.81354 0.00034 0.00194 -0.00025 0.00162 2.81516 R6 2.63052 0.00057 0.00259 0.00007 0.00268 2.63320 R7 2.05758 -0.00002 -0.00013 0.00001 -0.00012 2.05746 R8 2.64786 -0.00024 -0.00196 -0.00060 -0.00251 2.64535 R9 2.05782 -0.00007 -0.00050 0.00002 -0.00048 2.05734 R10 2.63094 0.00053 0.00261 0.00019 0.00283 2.63377 R11 2.05690 -0.00008 -0.00068 0.00005 -0.00063 2.05627 R12 2.05929 0.00005 0.00011 0.00005 0.00016 2.05945 R13 2.09918 -0.00043 -0.00112 -0.00086 -0.00198 2.09720 R14 2.09027 0.00042 0.00196 0.00061 0.00257 2.09284 R15 3.44551 -0.00012 0.00311 -0.00133 0.00169 3.44720 R16 2.09991 0.00010 0.00039 -0.00024 0.00016 2.10007 R17 2.10198 -0.00019 -0.00125 0.00062 -0.00063 2.10135 R18 2.69479 0.00029 0.00258 0.00007 0.00271 2.69750 R19 3.19829 -0.00152 -0.00467 -0.00261 -0.00720 3.19110 R20 2.76302 0.00082 0.00259 0.00019 0.00278 2.76580 A1 2.08567 0.00004 0.00114 -0.00053 0.00064 2.08631 A2 2.16109 0.00003 -0.00210 0.00074 -0.00155 2.15954 A3 2.03598 -0.00007 0.00081 -0.00012 0.00091 2.03690 A4 2.08176 0.00010 -0.00187 0.00050 -0.00130 2.08046 A5 2.13727 -0.00019 0.00659 -0.00016 0.00608 2.14335 A6 2.06396 0.00009 -0.00478 -0.00031 -0.00481 2.05915 A7 2.10749 -0.00001 0.00124 -0.00005 0.00112 2.10861 A8 2.08605 0.00015 0.00156 0.00028 0.00187 2.08791 A9 2.08965 -0.00014 -0.00280 -0.00022 -0.00299 2.08666 A10 2.09293 -0.00004 -0.00013 -0.00003 -0.00014 2.09279 A11 2.09837 -0.00019 -0.00271 -0.00025 -0.00296 2.09540 A12 2.09188 0.00023 0.00284 0.00028 0.00311 2.09499 A13 2.09026 -0.00007 -0.00093 0.00009 -0.00082 2.08944 A14 2.09320 0.00026 0.00336 0.00016 0.00351 2.09671 A15 2.09972 -0.00018 -0.00243 -0.00025 -0.00269 2.09703 A16 2.10824 -0.00002 0.00055 0.00001 0.00051 2.10875 A17 2.08642 0.00021 0.00183 0.00052 0.00238 2.08881 A18 2.08852 -0.00019 -0.00238 -0.00054 -0.00289 2.08563 A19 1.91614 -0.00011 -0.00201 -0.00063 -0.00258 1.91356 A20 1.94637 -0.00003 -0.00336 -0.00250 -0.00567 1.94070 A21 1.96853 -0.00007 0.00654 0.00311 0.00923 1.97775 A22 1.84964 0.00015 0.00527 -0.00017 0.00507 1.85471 A23 1.87396 0.00009 0.00092 0.00016 0.00115 1.87511 A24 1.90404 -0.00001 -0.00734 -0.00008 -0.00720 1.89684 A25 1.94644 0.00013 0.00411 0.00056 0.00467 1.95112 A26 1.92479 0.00026 0.00220 0.00110 0.00336 1.92815 A27 2.01335 -0.00013 -0.00760 -0.00165 -0.00942 2.00393 A28 1.90889 -0.00004 0.00278 -0.00144 0.00131 1.91019 A29 1.78473 0.00002 -0.00087 -0.00079 -0.00153 1.78320 A30 1.87894 -0.00028 -0.00056 0.00206 0.00150 1.88044 A31 2.06306 0.00027 -0.00938 0.00098 -0.00867 2.05439 A32 1.68492 0.00004 0.00517 0.00120 0.00600 1.69093 A33 1.88386 0.00010 -0.00355 -0.00015 -0.00375 1.88011 A34 1.91875 0.00014 -0.00167 -0.00004 -0.00163 1.91712 D1 -0.00456 -0.00002 0.00011 0.00081 0.00088 -0.00368 D2 3.11548 -0.00001 -0.00282 0.00222 -0.00065 3.11482 D3 3.10401 0.00000 -0.00303 0.00418 0.00111 3.10512 D4 -0.05914 0.00001 -0.00596 0.00560 -0.00042 -0.05956 D5 0.00043 0.00000 0.00092 -0.00083 0.00012 0.00055 D6 3.14015 -0.00003 0.00164 -0.00153 0.00011 3.14025 D7 -3.11047 -0.00002 0.00387 -0.00398 -0.00005 -3.11052 D8 0.02925 -0.00005 0.00459 -0.00468 -0.00006 0.02919 D9 2.18563 -0.00012 0.05684 0.00042 0.05718 2.24280 D10 -1.97304 0.00010 0.06467 -0.00027 0.06439 -1.90864 D11 0.15985 -0.00016 0.06007 0.00214 0.06211 0.22196 D12 -0.98813 -0.00010 0.05379 0.00370 0.05740 -0.93073 D13 1.13640 0.00012 0.06162 0.00301 0.06462 1.20101 D14 -3.01391 -0.00014 0.05703 0.00541 0.06234 -2.95157 D15 0.00405 0.00003 -0.00094 -0.00038 -0.00129 0.00276 D16 -3.13456 0.00000 -0.00109 -0.00030 -0.00138 -3.13594 D17 -3.11690 0.00002 0.00171 -0.00173 0.00004 -3.11686 D18 0.02768 0.00000 0.00156 -0.00165 -0.00006 0.02762 D19 -1.59823 -0.00007 -0.04774 -0.01242 -0.06012 -1.65835 D20 2.64035 -0.00016 -0.05099 -0.01030 -0.06134 2.57901 D21 0.49073 -0.00008 -0.04370 -0.01061 -0.05439 0.43634 D22 1.52202 -0.00006 -0.05060 -0.01101 -0.06160 1.46042 D23 -0.52259 -0.00015 -0.05385 -0.00889 -0.06281 -0.58540 D24 -2.67221 -0.00007 -0.04656 -0.00920 -0.05587 -2.72808 D25 0.00065 -0.00001 0.00074 -0.00006 0.00069 0.00134 D26 -3.13812 -0.00003 0.00102 -0.00124 -0.00022 -3.13834 D27 3.13926 0.00002 0.00090 -0.00013 0.00079 3.14005 D28 0.00048 0.00000 0.00118 -0.00131 -0.00012 0.00036 D29 -0.00482 -0.00001 0.00029 0.00005 0.00032 -0.00450 D30 3.14061 0.00000 -0.00025 -0.00007 -0.00032 3.14029 D31 3.13396 0.00001 0.00000 0.00123 0.00122 3.13519 D32 -0.00379 0.00002 -0.00054 0.00111 0.00058 -0.00321 D33 0.00430 0.00002 -0.00112 0.00039 -0.00072 0.00357 D34 -3.13542 0.00004 -0.00184 0.00110 -0.00072 -3.13614 D35 -3.14115 0.00000 -0.00057 0.00051 -0.00007 -3.14122 D36 0.00232 0.00003 -0.00129 0.00122 -0.00006 0.00226 D37 -0.86938 -0.00005 0.03694 0.00775 0.04479 -0.82459 D38 1.11059 0.00014 0.03628 0.00816 0.04443 1.15502 D39 1.24376 -0.00017 0.03907 0.00900 0.04811 1.29187 D40 -3.05946 0.00002 0.03841 0.00941 0.04775 -3.01171 D41 -3.04237 0.00004 0.04208 0.00884 0.05103 -2.99134 D42 -1.06240 0.00023 0.04142 0.00925 0.05067 -1.01174 D43 -0.77211 -0.00009 -0.05960 -0.00404 -0.06368 -0.83579 D44 -2.88791 -0.00020 -0.05996 -0.00330 -0.06332 -2.95124 D45 1.38513 -0.00005 -0.06246 -0.00213 -0.06468 1.32045 D46 1.05909 0.00016 0.01382 -0.00082 0.01279 1.07188 D47 -0.89215 0.00000 0.01596 -0.00117 0.01473 -0.87742 Item Value Threshold Converged? Maximum Force 0.001517 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.148021 0.001800 NO RMS Displacement 0.037236 0.001200 NO Predicted change in Energy=-3.524773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.366843 0.641576 0.027646 2 6 0 -3.962039 0.626590 0.008343 3 6 0 -3.261966 1.848756 -0.017232 4 6 0 -3.945535 3.062991 -0.020193 5 6 0 -5.345122 3.076123 0.004065 6 6 0 -6.047055 1.872250 0.025623 7 1 0 -2.173401 1.845196 -0.037644 8 1 0 -3.392122 4.000258 -0.043137 9 1 0 -5.882609 4.022237 0.003070 10 1 0 -7.136691 1.886582 0.039302 11 6 0 -3.167784 -0.633271 0.042577 12 1 0 -2.876913 -0.862510 1.088748 13 1 0 -2.223253 -0.526690 -0.525771 14 6 0 -6.216484 -0.601105 0.009898 15 1 0 -6.968678 -0.598281 0.827946 16 1 0 -6.734265 -0.704333 -0.968756 17 8 0 -5.507569 -1.815168 0.257128 18 16 0 -4.077093 -2.077791 -0.600968 19 8 0 -4.307454 -1.858913 -2.029655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405016 0.000000 3 C 2.426892 1.408703 0.000000 4 C 2.808141 2.436624 1.393429 0.000000 5 C 2.434758 2.813032 2.417938 1.399858 0.000000 6 C 1.406148 2.428839 2.785518 2.415854 1.393731 7 H 3.413362 2.164797 1.088762 2.150300 3.402460 8 H 3.896829 3.421854 2.155591 1.088697 2.161125 9 H 3.419867 3.901159 3.404733 2.161701 1.088130 10 H 2.163917 3.415692 3.875322 3.401610 2.150806 11 C 2.541912 1.489719 2.484533 3.777723 4.301382 12 H 3.096443 2.135929 2.953374 4.216783 4.772989 13 H 3.399010 2.153766 2.642021 4.013436 4.796566 14 C 1.505477 2.567053 3.838194 4.310883 3.779062 15 H 2.177981 3.348423 4.521286 4.823240 4.100726 16 H 2.161974 3.226657 4.413674 4.782208 4.143422 17 O 2.471448 2.900472 4.306082 5.129648 4.900526 18 S 3.074665 2.774558 4.052523 5.175157 5.341984 19 O 3.406939 3.232719 4.346228 5.328608 5.437587 6 7 8 9 10 6 C 0.000000 7 H 3.874266 0.000000 8 H 3.403207 2.475803 0.000000 9 H 2.156386 4.301092 2.491012 0.000000 10 H 1.089815 4.964059 4.300722 2.476905 0.000000 11 C 3.816821 2.671710 4.639748 5.389396 4.701265 12 H 4.319601 3.015852 5.019274 5.837265 5.177311 13 H 4.547572 2.422106 4.700260 5.862021 5.503186 14 C 2.479201 4.725799 5.399293 4.635387 2.652589 15 H 2.756199 5.451102 5.890424 4.817588 2.612419 16 H 2.846019 5.307405 5.844643 4.900023 2.809087 17 O 3.733857 4.960024 6.195518 5.854955 4.050240 18 S 4.458272 4.396727 6.141908 6.390234 5.048499 19 O 4.601299 4.716219 6.254116 6.418802 5.129707 11 12 13 14 15 11 C 0.000000 12 H 1.109788 0.000000 13 H 1.107483 1.773899 0.000000 14 C 3.049045 3.519231 4.029687 0.000000 15 H 3.881343 4.108574 4.935254 1.111308 0.000000 16 H 3.707780 4.374644 4.536190 1.111988 1.815030 17 O 2.630115 2.918818 3.613839 1.427457 1.985318 18 S 1.824179 2.402598 2.418324 2.670347 3.548522 19 O 2.663680 3.572633 2.894889 3.063699 4.103314 16 17 18 19 16 H 0.000000 17 O 2.059498 0.000000 18 S 3.013672 1.688656 0.000000 19 O 2.889285 2.582937 1.463599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.659736 0.742924 0.107928 2 6 0 0.555725 -0.650503 0.254935 3 6 0 1.713393 -1.443207 0.128956 4 6 0 2.951707 -0.861308 -0.134892 5 6 0 3.054350 0.527617 -0.276148 6 6 0 1.914195 1.320303 -0.157061 7 1 0 1.639876 -2.524166 0.236312 8 1 0 3.837974 -1.485967 -0.232847 9 1 0 4.019731 0.985980 -0.481012 10 1 0 1.997339 2.400765 -0.272762 11 6 0 -0.729439 -1.335232 0.569200 12 1 0 -0.808840 -1.494963 1.664560 13 1 0 -0.771662 -2.339990 0.105308 14 6 0 -0.515782 1.680925 0.176999 15 1 0 -0.338287 2.512823 0.892155 16 1 0 -0.739548 2.098848 -0.828877 17 8 0 -1.717097 1.099710 0.683622 18 16 0 -2.198585 -0.388380 0.046980 19 8 0 -2.193220 -0.328255 -1.415374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1401810 0.7397206 0.6183027 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 343.2453221312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004188 -0.002361 0.000455 Ang= -0.55 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) = -0.780003079420E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-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 0.000027819 -0.000213493 -0.000114141 2 6 -0.000051929 0.000472974 0.000097978 3 6 -0.000012333 -0.000000931 0.000027936 4 6 0.000011245 -0.000034809 -0.000006302 5 6 -0.000035362 -0.000135041 0.000009375 6 6 -0.000006510 0.000068208 -0.000000011 7 1 0.000034544 -0.000009726 0.000007884 8 1 0.000014618 0.000053188 0.000018260 9 1 -0.000017791 0.000060029 0.000000180 10 1 -0.000003365 -0.000013190 -0.000066971 11 6 -0.000205249 -0.000670910 -0.000203378 12 1 0.000039434 -0.000000439 -0.000125912 13 1 0.000062199 0.000092892 -0.000004241 14 6 -0.000068419 -0.000065517 0.000322141 15 1 0.000028907 0.000000131 -0.000130735 16 1 -0.000045600 0.000067167 0.000060501 17 8 0.000180594 0.000149928 -0.000321651 18 16 0.000038528 0.000161435 0.000548720 19 8 0.000008669 0.000018103 -0.000119634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670910 RMS 0.000164458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349652 RMS 0.000072230 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 20 23 24 25 26 DE= -4.20D-05 DEPred=-3.52D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 2.3754D+00 7.9892D-01 Trust test= 1.19D+00 RLast= 2.66D-01 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00540 0.01352 0.01390 0.01581 Eigenvalues --- 0.02145 0.02147 0.02155 0.02156 0.02158 Eigenvalues --- 0.02165 0.03972 0.04205 0.05295 0.06211 Eigenvalues --- 0.06791 0.09058 0.10172 0.10935 0.11071 Eigenvalues --- 0.12057 0.14764 0.15520 0.16000 0.16004 Eigenvalues --- 0.16032 0.18338 0.21995 0.22095 0.22753 Eigenvalues --- 0.24034 0.24687 0.29191 0.32263 0.33702 Eigenvalues --- 0.33713 0.33753 0.33793 0.34585 0.36271 Eigenvalues --- 0.36917 0.37377 0.37803 0.40253 0.42372 Eigenvalues --- 0.43176 0.46021 0.46705 0.47315 0.52850 Eigenvalues --- 0.71934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.30415857D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23259 -0.47305 0.31584 -0.16637 0.09099 Iteration 1 RMS(Cart)= 0.00474165 RMS(Int)= 0.00014208 Iteration 2 RMS(Cart)= 0.00001574 RMS(Int)= 0.00014139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65510 0.00001 0.00039 -0.00007 0.00042 2.65551 R2 2.65723 0.00001 -0.00025 -0.00011 -0.00032 2.65692 R3 2.84494 -0.00007 -0.00020 -0.00060 -0.00068 2.84426 R4 2.66206 -0.00001 -0.00039 0.00012 -0.00025 2.66182 R5 2.81516 0.00032 -0.00010 0.00099 0.00080 2.81596 R6 2.63320 0.00001 0.00046 -0.00001 0.00041 2.63361 R7 2.05746 0.00003 -0.00005 0.00013 0.00008 2.05755 R8 2.64535 0.00005 -0.00044 0.00012 -0.00039 2.64496 R9 2.05734 0.00005 -0.00007 0.00018 0.00011 2.05744 R10 2.63377 -0.00005 0.00052 -0.00019 0.00031 2.63408 R11 2.05627 0.00006 -0.00010 0.00019 0.00010 2.05637 R12 2.05945 0.00000 0.00001 -0.00001 0.00001 2.05946 R13 2.09720 -0.00011 -0.00045 -0.00014 -0.00059 2.09661 R14 2.09284 0.00006 0.00046 0.00013 0.00059 2.09343 R15 3.44720 -0.00035 0.00056 -0.00132 -0.00087 3.44633 R16 2.10007 -0.00012 0.00011 -0.00040 -0.00029 2.09978 R17 2.10135 -0.00004 -0.00007 -0.00015 -0.00023 2.10113 R18 2.69750 -0.00007 0.00097 -0.00071 0.00035 2.69785 R19 3.19110 -0.00020 -0.00199 -0.00014 -0.00216 3.18894 R20 2.76580 0.00012 0.00026 0.00011 0.00036 2.76617 A1 2.08631 -0.00002 -0.00007 -0.00001 -0.00019 2.08612 A2 2.15954 0.00008 -0.00021 0.00052 0.00082 2.16036 A3 2.03690 -0.00005 0.00030 -0.00049 -0.00058 2.03631 A4 2.08046 0.00006 -0.00001 0.00008 0.00005 2.08051 A5 2.14335 -0.00016 0.00025 0.00000 0.00055 2.14390 A6 2.05915 0.00010 -0.00024 -0.00007 -0.00058 2.05857 A7 2.10861 -0.00005 0.00007 -0.00010 0.00004 2.10864 A8 2.08791 0.00001 0.00034 -0.00002 0.00029 2.08821 A9 2.08666 0.00003 -0.00042 0.00012 -0.00033 2.08633 A10 2.09279 -0.00001 0.00000 -0.00006 -0.00008 2.09271 A11 2.09540 0.00002 -0.00051 0.00017 -0.00032 2.09508 A12 2.09499 -0.00001 0.00051 -0.00012 0.00040 2.09539 A13 2.08944 0.00003 -0.00007 0.00009 0.00001 2.08946 A14 2.09671 -0.00003 0.00055 -0.00018 0.00037 2.09708 A15 2.09703 0.00000 -0.00047 0.00008 -0.00039 2.09665 A16 2.10875 -0.00001 0.00007 0.00000 0.00017 2.10892 A17 2.08881 -0.00001 0.00044 -0.00019 0.00020 2.08901 A18 2.08563 0.00002 -0.00051 0.00019 -0.00037 2.08525 A19 1.91356 -0.00003 0.00012 0.00016 0.00022 1.91378 A20 1.94070 -0.00006 -0.00078 -0.00081 -0.00165 1.93905 A21 1.97775 0.00009 0.00046 0.00122 0.00189 1.97964 A22 1.85471 -0.00002 0.00080 -0.00066 0.00017 1.85489 A23 1.87511 -0.00006 0.00047 -0.00030 0.00014 1.87526 A24 1.89684 0.00006 -0.00101 0.00029 -0.00082 1.89601 A25 1.95112 0.00005 0.00032 0.00000 0.00013 1.95125 A26 1.92815 -0.00003 0.00085 -0.00034 0.00038 1.92852 A27 2.00393 -0.00008 -0.00015 -0.00014 0.00043 2.00436 A28 1.91019 -0.00006 0.00011 -0.00046 -0.00030 1.90989 A29 1.78320 0.00006 0.00011 0.00021 0.00009 1.78329 A30 1.88044 0.00006 -0.00135 0.00077 -0.00081 1.87963 A31 2.05439 0.00018 0.00240 0.00031 0.00326 2.05765 A32 1.69093 0.00001 0.00147 0.00150 0.00329 1.69422 A33 1.88011 -0.00003 -0.00084 -0.00018 -0.00096 1.87915 A34 1.91712 -0.00004 0.00016 0.00029 0.00038 1.91750 D1 -0.00368 0.00003 0.00048 0.00168 0.00217 -0.00151 D2 3.11482 0.00003 0.00116 0.00230 0.00347 3.11829 D3 3.10512 0.00004 0.00178 0.00235 0.00415 3.10927 D4 -0.05956 0.00004 0.00246 0.00297 0.00545 -0.05411 D5 0.00055 -0.00003 -0.00042 -0.00140 -0.00182 -0.00127 D6 3.14025 -0.00004 -0.00044 -0.00147 -0.00190 3.13835 D7 -3.11052 -0.00004 -0.00162 -0.00204 -0.00369 -3.11421 D8 0.02919 -0.00005 -0.00164 -0.00211 -0.00377 0.02542 D9 2.24280 0.00000 -0.00442 0.00144 -0.00291 2.23989 D10 -1.90864 -0.00005 -0.00346 0.00062 -0.00295 -1.91159 D11 0.22196 -0.00006 -0.00469 0.00127 -0.00341 0.21855 D12 -0.93073 0.00001 -0.00316 0.00210 -0.00098 -0.93170 D13 1.20101 -0.00004 -0.00220 0.00128 -0.00101 1.20000 D14 -2.95157 -0.00005 -0.00343 0.00193 -0.00147 -2.95304 D15 0.00276 -0.00001 -0.00020 -0.00067 -0.00089 0.00187 D16 -3.13594 -0.00002 -0.00016 -0.00053 -0.00071 -3.13665 D17 -3.11686 0.00000 -0.00087 -0.00126 -0.00214 -3.11899 D18 0.02762 -0.00001 -0.00083 -0.00112 -0.00195 0.02567 D19 -1.65835 -0.00003 -0.00379 -0.00690 -0.01069 -1.66904 D20 2.57901 0.00005 -0.00440 -0.00570 -0.01005 2.56895 D21 0.43634 -0.00006 -0.00281 -0.00636 -0.00910 0.42723 D22 1.46042 -0.00003 -0.00312 -0.00628 -0.00941 1.45102 D23 -0.58540 0.00004 -0.00372 -0.00509 -0.00877 -0.59417 D24 -2.72808 -0.00006 -0.00213 -0.00574 -0.00782 -2.73589 D25 0.00134 -0.00001 -0.00015 -0.00065 -0.00079 0.00055 D26 -3.13834 -0.00001 -0.00024 -0.00005 -0.00029 -3.13864 D27 3.14005 -0.00001 -0.00019 -0.00079 -0.00097 3.13908 D28 0.00036 0.00000 -0.00028 -0.00019 -0.00047 -0.00011 D29 -0.00450 0.00002 0.00022 0.00094 0.00117 -0.00333 D30 3.14029 0.00001 0.00014 0.00076 0.00090 3.14119 D31 3.13519 0.00001 0.00031 0.00035 0.00067 3.13585 D32 -0.00321 0.00001 0.00023 0.00017 0.00040 -0.00281 D33 0.00357 0.00000 0.00006 0.00008 0.00014 0.00371 D34 -3.13614 0.00001 0.00009 0.00015 0.00022 -3.13592 D35 -3.14122 0.00001 0.00015 0.00026 0.00041 -3.14081 D36 0.00226 0.00002 0.00017 0.00032 0.00049 0.00275 D37 -0.82459 0.00010 0.00404 0.00539 0.00939 -0.81519 D38 1.15502 0.00005 0.00458 0.00627 0.01087 1.16589 D39 1.29187 0.00008 0.00480 0.00616 0.01096 1.30283 D40 -3.01171 0.00004 0.00535 0.00703 0.01244 -2.99928 D41 -2.99134 0.00006 0.00549 0.00538 0.01083 -2.98051 D42 -1.01174 0.00002 0.00603 0.00625 0.01230 -0.99943 D43 -0.83579 0.00005 0.00645 -0.00103 0.00528 -0.83051 D44 -2.95124 -0.00001 0.00604 -0.00109 0.00483 -2.94640 D45 1.32045 0.00000 0.00640 -0.00098 0.00545 1.32590 D46 1.07188 -0.00003 -0.00606 -0.00187 -0.00766 1.06421 D47 -0.87742 0.00001 -0.00582 -0.00241 -0.00816 -0.88558 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.022338 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-2.525448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367422 0.642031 0.026058 2 6 0 -3.962379 0.627002 0.008322 3 6 0 -3.262211 1.849027 -0.014043 4 6 0 -3.945726 3.063546 -0.016453 5 6 0 -5.345165 3.076702 0.004192 6 6 0 -6.047286 1.872703 0.023030 7 1 0 -2.173567 1.845712 -0.032558 8 1 0 -3.391814 4.000647 -0.036635 9 1 0 -5.882994 4.022681 0.002778 10 1 0 -7.136953 1.887480 0.033688 11 6 0 -3.167332 -0.632945 0.039338 12 1 0 -2.868104 -0.859715 1.083359 13 1 0 -2.227223 -0.525556 -0.536747 14 6 0 -6.217868 -0.599690 0.010121 15 1 0 -6.968917 -0.595954 0.829010 16 1 0 -6.737182 -0.703368 -0.967537 17 8 0 -5.509912 -1.814719 0.256420 18 16 0 -4.077463 -2.080352 -0.595185 19 8 0 -4.303358 -1.870733 -2.026170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405236 0.000000 3 C 2.427007 1.408574 0.000000 4 C 2.808339 2.436727 1.393648 0.000000 5 C 2.434871 2.813031 2.417895 1.399653 0.000000 6 C 1.405979 2.428750 2.785423 2.415827 1.393895 7 H 3.413649 2.164895 1.088806 2.150332 3.402311 8 H 3.897084 3.421848 2.155638 1.088753 2.161231 9 H 3.419818 3.901209 3.404932 2.161786 1.088182 10 H 2.163895 3.415753 3.875227 3.401408 2.150727 11 C 2.542860 1.490144 2.484358 3.777970 4.301822 12 H 3.101567 2.136228 2.949050 4.214598 4.774495 13 H 3.397184 2.153196 2.642548 4.013180 4.794834 14 C 1.505119 2.567491 3.838322 4.310759 3.778559 15 H 2.177642 3.347899 4.519773 4.821456 4.099426 16 H 2.161844 3.228268 4.415800 4.783976 4.143778 17 O 2.471637 2.901451 4.306780 5.130167 4.900690 18 S 3.075924 2.776190 4.054921 5.178028 5.344298 19 O 3.414361 3.239461 4.355372 5.339849 5.448380 6 7 8 9 10 6 C 0.000000 7 H 3.874212 0.000000 8 H 3.403415 2.475458 0.000000 9 H 2.156341 4.301197 2.491589 0.000000 10 H 1.089820 4.964004 4.300754 2.476379 0.000000 11 C 3.817417 2.671418 4.639648 5.389899 4.702177 12 H 4.324072 3.007821 5.015155 5.839093 5.183817 13 H 4.545093 2.424870 4.700308 5.860222 5.500326 14 C 2.478305 4.726329 5.399247 4.634492 2.651658 15 H 2.755590 5.449717 5.888442 4.815981 2.613086 16 H 2.844876 5.310233 5.846864 4.899662 2.806200 17 O 3.733675 4.961196 6.196023 5.854807 4.050080 18 S 4.459713 4.399471 6.144969 6.392536 5.049718 19 O 4.610187 4.724665 6.265961 6.429947 5.137747 11 12 13 14 15 11 C 0.000000 12 H 1.109478 0.000000 13 H 1.107795 1.774017 0.000000 14 C 3.050858 3.527091 4.028624 0.000000 15 H 3.882912 4.117151 4.934968 1.111156 0.000000 16 H 3.709796 4.381824 4.533974 1.111868 1.814613 17 O 2.632755 2.928312 3.614845 1.427641 1.985433 18 S 1.823718 2.402085 2.417477 2.672094 3.548560 19 O 2.662518 3.570894 2.887598 3.070404 4.108810 16 17 18 19 16 H 0.000000 17 O 2.058971 0.000000 18 S 3.018085 1.687514 0.000000 19 O 2.899473 2.582465 1.463792 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661002 0.742754 0.105792 2 6 0 0.556828 -0.650870 0.252926 3 6 0 1.714697 -1.443459 0.129547 4 6 0 2.953560 -0.861596 -0.132957 5 6 0 3.055999 0.526923 -0.276309 6 6 0 1.915465 1.319662 -0.159308 7 1 0 1.641442 -2.524409 0.237619 8 1 0 3.839940 -1.486551 -0.228584 9 1 0 4.021348 0.985578 -0.480946 10 1 0 1.998846 2.399903 -0.276924 11 6 0 -0.729195 -1.336737 0.563185 12 1 0 -0.807266 -1.506273 1.656850 13 1 0 -0.771705 -2.337499 0.090027 14 6 0 -0.513034 1.681867 0.177135 15 1 0 -0.334525 2.511873 0.893998 16 1 0 -0.736699 2.102530 -0.827488 17 8 0 -1.715621 1.101343 0.682048 18 16 0 -2.199398 -0.387025 0.050841 19 8 0 -2.203496 -0.329346 -1.411808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1416526 0.7388094 0.6173320 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 343.1820360235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000351 0.000175 Ang= -0.05 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) = -0.780053523491E-01 A.U. after 14 cycles NFock= 13 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 0.000303802 -0.000139613 -0.000014128 2 6 -0.000115284 0.000168644 0.000047284 3 6 -0.000058986 0.000120252 0.000011162 4 6 0.000153481 -0.000125701 -0.000035878 5 6 -0.000154191 -0.000163952 0.000017377 6 6 -0.000000241 0.000249892 0.000006237 7 1 0.000010413 -0.000029905 0.000014588 8 1 -0.000019402 0.000038727 0.000023749 9 1 0.000015942 0.000053760 -0.000005937 10 1 -0.000012328 -0.000024871 -0.000038871 11 6 -0.000284982 -0.000274913 -0.000223842 12 1 0.000065732 -0.000006048 -0.000011595 13 1 0.000029137 0.000059984 0.000050948 14 6 0.000069277 -0.000350133 0.000093155 15 1 0.000000461 -0.000007948 -0.000050487 16 1 -0.000072541 0.000066047 -0.000006974 17 8 0.000054496 0.000280962 -0.000045851 18 16 -0.000022200 0.000056502 0.000155204 19 8 0.000037411 0.000028314 0.000013860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350133 RMS 0.000119809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223091 RMS 0.000053626 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 20 24 25 26 27 DE= -5.04D-06 DEPred=-2.53D-06 R= 2.00D+00 TightC=F SS= 1.41D+00 RLast= 4.09D-02 DXNew= 2.3754D+00 1.2255D-01 Trust test= 2.00D+00 RLast= 4.09D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00054 0.00343 0.01356 0.01373 0.01567 Eigenvalues --- 0.02098 0.02149 0.02155 0.02157 0.02159 Eigenvalues --- 0.02166 0.03942 0.04081 0.05283 0.06310 Eigenvalues --- 0.06838 0.09049 0.09969 0.10946 0.11082 Eigenvalues --- 0.12083 0.14777 0.15860 0.15999 0.16005 Eigenvalues --- 0.16040 0.18368 0.22001 0.22271 0.22493 Eigenvalues --- 0.23743 0.24650 0.28289 0.32333 0.33699 Eigenvalues --- 0.33716 0.33745 0.33772 0.34183 0.36233 Eigenvalues --- 0.37166 0.37426 0.37709 0.40255 0.42857 Eigenvalues --- 0.43754 0.45968 0.46795 0.47055 0.52582 Eigenvalues --- 0.72123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.36553872D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23580 -0.13427 -0.15242 0.03834 0.01255 Iteration 1 RMS(Cart)= 0.00661564 RMS(Int)= 0.00002573 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65551 -0.00018 0.00019 -0.00045 -0.00026 2.65525 R2 2.65692 0.00014 -0.00020 0.00030 0.00010 2.65702 R3 2.84426 0.00008 -0.00026 0.00026 0.00001 2.84427 R4 2.66182 0.00000 -0.00022 0.00007 -0.00014 2.66168 R5 2.81596 0.00004 0.00029 0.00013 0.00041 2.81637 R6 2.63361 -0.00010 0.00029 -0.00025 0.00004 2.63365 R7 2.05755 0.00001 0.00001 0.00001 0.00002 2.05757 R8 2.64496 0.00008 -0.00027 0.00023 -0.00004 2.64492 R9 2.05744 0.00002 -0.00001 0.00004 0.00003 2.05748 R10 2.63408 -0.00012 0.00028 -0.00027 0.00001 2.63409 R11 2.05637 0.00004 -0.00002 0.00009 0.00007 2.05644 R12 2.05946 0.00001 0.00002 0.00002 0.00003 2.05949 R13 2.09661 0.00001 -0.00032 0.00019 -0.00013 2.09648 R14 2.09343 0.00000 0.00033 0.00017 0.00050 2.09393 R15 3.44633 -0.00021 -0.00010 -0.00066 -0.00076 3.44556 R16 2.09978 -0.00004 -0.00006 -0.00006 -0.00011 2.09967 R17 2.10113 0.00003 -0.00008 0.00016 0.00008 2.10121 R18 2.69785 -0.00022 0.00029 -0.00070 -0.00040 2.69745 R19 3.18894 -0.00011 -0.00124 0.00026 -0.00097 3.18797 R20 2.76617 -0.00002 0.00028 -0.00007 0.00021 2.76637 A1 2.08612 -0.00002 -0.00002 0.00004 0.00002 2.08614 A2 2.16036 0.00003 0.00009 -0.00015 -0.00005 2.16031 A3 2.03631 -0.00001 -0.00006 0.00010 0.00004 2.03636 A4 2.08051 0.00006 -0.00004 0.00006 0.00003 2.08054 A5 2.14390 -0.00010 0.00043 0.00018 0.00060 2.14450 A6 2.05857 0.00004 -0.00039 -0.00025 -0.00062 2.05795 A7 2.10864 -0.00001 0.00007 -0.00002 0.00004 2.10869 A8 2.08821 -0.00002 0.00021 -0.00017 0.00004 2.08825 A9 2.08633 0.00004 -0.00028 0.00019 -0.00008 2.08625 A10 2.09271 -0.00001 -0.00003 0.00000 -0.00003 2.09268 A11 2.09508 0.00004 -0.00029 0.00024 -0.00005 2.09503 A12 2.09539 -0.00003 0.00032 -0.00024 0.00008 2.09547 A13 2.08946 0.00000 -0.00004 0.00000 -0.00004 2.08942 A14 2.09708 -0.00004 0.00034 -0.00027 0.00006 2.09714 A15 2.09665 0.00004 -0.00029 0.00027 -0.00002 2.09663 A16 2.10892 -0.00002 0.00006 -0.00008 -0.00002 2.10890 A17 2.08901 -0.00002 0.00024 -0.00016 0.00009 2.08910 A18 2.08525 0.00004 -0.00031 0.00024 -0.00007 2.08519 A19 1.91378 -0.00002 -0.00010 -0.00021 -0.00030 1.91348 A20 1.93905 -0.00006 -0.00081 -0.00086 -0.00166 1.93739 A21 1.97964 0.00009 0.00099 0.00170 0.00266 1.98230 A22 1.85489 -0.00003 0.00041 -0.00082 -0.00042 1.85447 A23 1.87526 -0.00003 0.00016 -0.00014 0.00002 1.87528 A24 1.89601 0.00004 -0.00065 0.00019 -0.00044 1.89557 A25 1.95125 0.00001 0.00037 0.00026 0.00063 1.95188 A26 1.92852 -0.00002 0.00039 -0.00018 0.00020 1.92872 A27 2.00436 -0.00003 -0.00055 -0.00095 -0.00148 2.00288 A28 1.90989 -0.00004 -0.00003 -0.00051 -0.00054 1.90935 A29 1.78329 0.00001 -0.00007 0.00009 0.00002 1.78331 A30 1.87963 0.00007 -0.00014 0.00134 0.00119 1.88082 A31 2.05765 0.00006 0.00039 -0.00055 -0.00015 2.05750 A32 1.69422 -0.00004 0.00114 0.00010 0.00123 1.69545 A33 1.87915 -0.00005 -0.00052 -0.00041 -0.00092 1.87823 A34 1.91750 0.00001 0.00015 -0.00041 -0.00026 1.91724 D1 -0.00151 0.00002 0.00062 0.00119 0.00180 0.00029 D2 3.11829 0.00002 0.00094 0.00127 0.00221 3.12050 D3 3.10927 0.00003 0.00138 0.00077 0.00214 3.11141 D4 -0.05411 0.00003 0.00170 0.00085 0.00255 -0.05156 D5 -0.00127 -0.00002 -0.00048 -0.00086 -0.00134 -0.00261 D6 3.13835 -0.00002 -0.00053 -0.00109 -0.00162 3.13674 D7 -3.11421 -0.00002 -0.00119 -0.00047 -0.00165 -3.11586 D8 0.02542 -0.00003 -0.00123 -0.00070 -0.00193 0.02349 D9 2.23989 0.00000 0.00214 0.00527 0.00741 2.24730 D10 -1.91159 -0.00005 0.00264 0.00467 0.00730 -1.90429 D11 0.21855 0.00000 0.00235 0.00560 0.00794 0.22650 D12 -0.93170 0.00000 0.00288 0.00486 0.00774 -0.92396 D13 1.20000 -0.00005 0.00338 0.00426 0.00763 1.20763 D14 -2.95304 0.00001 0.00308 0.00519 0.00827 -2.94477 D15 0.00187 -0.00001 -0.00030 -0.00069 -0.00100 0.00088 D16 -3.13665 -0.00002 -0.00026 -0.00075 -0.00102 -3.13766 D17 -3.11899 -0.00001 -0.00062 -0.00078 -0.00140 -3.12039 D18 0.02567 -0.00001 -0.00059 -0.00083 -0.00142 0.02426 D19 -1.66904 -0.00003 -0.00645 -0.00673 -0.01318 -1.68222 D20 2.56895 0.00005 -0.00640 -0.00507 -0.01148 2.55747 D21 0.42723 -0.00002 -0.00566 -0.00593 -0.01159 0.41564 D22 1.45102 -0.00003 -0.00612 -0.00665 -0.01277 1.43825 D23 -0.59417 0.00005 -0.00608 -0.00499 -0.01107 -0.60524 D24 -2.73589 -0.00003 -0.00534 -0.00585 -0.01119 -2.74708 D25 0.00055 0.00000 -0.00016 -0.00015 -0.00032 0.00024 D26 -3.13864 -0.00001 -0.00014 -0.00034 -0.00048 -3.13912 D27 3.13908 0.00000 -0.00020 -0.00010 -0.00030 3.13878 D28 -0.00011 -0.00001 -0.00018 -0.00028 -0.00046 -0.00057 D29 -0.00333 0.00001 0.00031 0.00050 0.00080 -0.00253 D30 3.14119 0.00001 0.00020 0.00039 0.00059 -3.14141 D31 3.13585 0.00002 0.00029 0.00068 0.00097 3.13682 D32 -0.00281 0.00001 0.00019 0.00057 0.00076 -0.00205 D33 0.00371 0.00000 0.00001 0.00001 0.00002 0.00373 D34 -3.13592 0.00001 0.00006 0.00024 0.00030 -3.13562 D35 -3.14081 0.00000 0.00012 0.00012 0.00024 -3.14057 D36 0.00275 0.00001 0.00016 0.00035 0.00051 0.00326 D37 -0.81519 0.00003 0.00502 0.00494 0.00997 -0.80522 D38 1.16589 0.00002 0.00550 0.00442 0.00993 1.17581 D39 1.30283 0.00005 0.00563 0.00566 0.01129 1.31411 D40 -2.99928 0.00003 0.00611 0.00514 0.01124 -2.98803 D41 -2.98051 0.00001 0.00586 0.00472 0.01059 -2.96992 D42 -0.99943 0.00000 0.00634 0.00420 0.01054 -0.98889 D43 -0.83051 -0.00002 -0.00217 -0.00601 -0.00818 -0.83869 D44 -2.94640 -0.00002 -0.00228 -0.00589 -0.00817 -2.95457 D45 1.32590 -0.00002 -0.00215 -0.00588 -0.00803 1.31787 D46 1.06421 0.00000 -0.00125 0.00082 -0.00042 1.06379 D47 -0.88558 0.00007 -0.00122 0.00134 0.00012 -0.88546 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.028918 0.001800 NO RMS Displacement 0.006615 0.001200 NO Predicted change in Energy=-1.538240D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367747 0.642838 0.024487 2 6 0 -3.962835 0.627686 0.007258 3 6 0 -3.262512 1.849594 -0.011557 4 6 0 -3.945818 3.064256 -0.012168 5 6 0 -5.345262 3.077576 0.006368 6 6 0 -6.047534 1.873615 0.022289 7 1 0 -2.173834 1.846215 -0.028697 8 1 0 -3.391650 4.001288 -0.029154 9 1 0 -5.883033 4.023632 0.005792 10 1 0 -7.137233 1.888557 0.031026 11 6 0 -3.167086 -0.632159 0.034676 12 1 0 -2.856761 -0.854463 1.076340 13 1 0 -2.232653 -0.524536 -0.551033 14 6 0 -6.218241 -0.598842 0.007565 15 1 0 -6.974777 -0.592657 0.821290 16 1 0 -6.731428 -0.706156 -0.972980 17 8 0 -5.510483 -1.811697 0.263711 18 16 0 -4.078692 -2.084209 -0.585805 19 8 0 -4.305299 -1.886036 -2.018420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405099 0.000000 3 C 2.426845 1.408498 0.000000 4 C 2.808291 2.436708 1.393669 0.000000 5 C 2.434909 2.813017 2.417873 1.399631 0.000000 6 C 1.406033 2.428690 2.785332 2.415787 1.393901 7 H 3.413507 2.164863 1.088818 2.150308 3.402270 8 H 3.897054 3.421808 2.155638 1.088770 2.161275 9 H 3.419889 3.901233 3.404978 2.161834 1.088219 10 H 2.164010 3.415722 3.875151 3.401362 2.150705 11 C 2.543350 1.490361 2.484017 3.777844 4.302021 12 H 3.106985 2.136142 2.942801 4.210375 4.774768 13 H 3.394525 2.152402 2.643508 4.013071 4.793145 14 C 1.505123 2.567338 3.838169 4.310752 3.778642 15 H 2.178047 3.350176 4.520966 4.821023 4.097563 16 H 2.162024 3.225694 4.414700 4.785269 4.146951 17 O 2.470292 2.900271 4.305136 5.128276 4.898828 18 S 3.077483 2.778403 4.058413 5.182028 5.347793 19 O 3.420156 3.246452 4.366902 5.353473 5.460653 6 7 8 9 10 6 C 0.000000 7 H 3.874133 0.000000 8 H 3.403433 2.475362 0.000000 9 H 2.156364 4.301220 2.491728 0.000000 10 H 1.089836 4.963939 4.300773 2.476329 0.000000 11 C 3.817858 2.670749 4.639325 5.390138 4.702774 12 H 4.328334 2.996858 5.008647 5.839539 5.190306 13 H 4.542372 2.428323 4.700927 5.858426 5.496973 14 C 2.478387 4.726187 5.399274 4.634613 2.651839 15 H 2.753304 5.451571 5.887817 4.813218 2.609086 16 H 2.848419 5.308289 5.848501 4.903944 2.811626 17 O 3.732056 4.959743 6.194031 5.852896 4.048745 18 S 4.462118 4.403077 6.149404 6.396199 5.051537 19 O 4.618967 4.736226 6.281124 6.442892 5.144670 11 12 13 14 15 11 C 0.000000 12 H 1.109408 0.000000 13 H 1.108062 1.773895 0.000000 14 C 3.051457 3.536548 4.025228 0.000000 15 H 3.888294 4.134205 4.937170 1.111095 0.000000 16 H 3.704778 4.385744 4.522167 1.111911 1.814251 17 O 2.633491 2.935797 3.614520 1.427428 1.985223 18 S 1.823314 2.401691 2.416951 2.671343 3.548514 19 O 2.661379 3.569306 2.881452 3.069337 4.106445 16 17 18 19 16 H 0.000000 17 O 2.059692 0.000000 18 S 3.014290 1.686998 0.000000 19 O 2.893296 2.581882 1.463902 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662127 0.741976 0.102866 2 6 0 0.558159 -0.651697 0.248358 3 6 0 1.716737 -1.443598 0.128125 4 6 0 2.956049 -0.861076 -0.130888 5 6 0 3.058079 0.527455 -0.274200 6 6 0 1.916861 1.319585 -0.159700 7 1 0 1.643823 -2.524613 0.235903 8 1 0 3.843064 -1.485591 -0.223650 9 1 0 4.023661 0.986670 -0.476669 10 1 0 1.999923 2.399840 -0.277566 11 6 0 -0.728414 -1.339415 0.553237 12 1 0 -0.803848 -1.522193 1.644881 13 1 0 -0.771276 -2.334867 0.068428 14 6 0 -0.512298 1.680639 0.173813 15 1 0 -0.332544 2.514337 0.885971 16 1 0 -0.739783 2.096651 -0.831935 17 8 0 -1.711397 1.100113 0.686357 18 16 0 -2.200787 -0.386026 0.055603 19 8 0 -2.215382 -0.324741 -1.406942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1455472 0.7377571 0.6163647 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 343.1482840647 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000664 -0.000454 0.000115 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) = -0.780073280241E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 0.000133332 -0.000050088 -0.000018198 2 6 -0.000112571 -0.000072961 0.000030290 3 6 -0.000014759 0.000229917 0.000003921 4 6 0.000188049 -0.000135940 -0.000016494 5 6 -0.000188241 -0.000158152 0.000016311 6 6 0.000020603 0.000248081 -0.000002125 7 1 0.000008610 -0.000028877 0.000008465 8 1 -0.000028907 0.000033455 0.000008825 9 1 0.000029074 0.000038847 -0.000008557 10 1 -0.000000262 -0.000035901 -0.000007565 11 6 -0.000104322 -0.000060279 -0.000181434 12 1 0.000055668 -0.000024511 0.000033524 13 1 0.000002219 0.000017282 0.000058493 14 6 0.000060605 -0.000241788 0.000011301 15 1 0.000004693 0.000018586 -0.000015439 16 1 -0.000034556 0.000042685 -0.000002079 17 8 -0.000088524 0.000124784 0.000048830 18 16 0.000055602 0.000043080 0.000022533 19 8 0.000013687 0.000011780 0.000009398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248081 RMS 0.000086830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126346 RMS 0.000035906 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 24 25 26 27 28 DE= -1.98D-06 DEPred=-1.54D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 2.3754D+00 1.3883D-01 Trust test= 1.28D+00 RLast= 4.63D-02 DXMaxT set to 1.41D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00041 0.00341 0.01327 0.01364 0.01541 Eigenvalues --- 0.02086 0.02150 0.02155 0.02158 0.02161 Eigenvalues --- 0.02166 0.03922 0.04018 0.05331 0.06058 Eigenvalues --- 0.06710 0.09165 0.09849 0.10904 0.11136 Eigenvalues --- 0.11990 0.14796 0.15594 0.16001 0.16008 Eigenvalues --- 0.16036 0.18347 0.21848 0.22025 0.22933 Eigenvalues --- 0.23679 0.24659 0.28227 0.33112 0.33691 Eigenvalues --- 0.33712 0.33725 0.33800 0.34181 0.35964 Eigenvalues --- 0.37263 0.37645 0.37773 0.40056 0.41049 Eigenvalues --- 0.43370 0.46115 0.46986 0.47935 0.52838 Eigenvalues --- 0.71971 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.89521264D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78561 -0.83995 -0.05397 0.21721 -0.10890 Iteration 1 RMS(Cart)= 0.00531873 RMS(Int)= 0.00003004 Iteration 2 RMS(Cart)= 0.00002054 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65525 -0.00008 -0.00035 0.00002 -0.00034 2.65491 R2 2.65702 0.00010 0.00017 0.00012 0.00029 2.65730 R3 2.84427 0.00006 0.00003 0.00018 0.00019 2.84446 R4 2.66168 0.00011 0.00004 0.00029 0.00033 2.66200 R5 2.81637 0.00000 0.00030 -0.00001 0.00031 2.81668 R6 2.63365 -0.00012 -0.00014 -0.00019 -0.00032 2.63333 R7 2.05757 0.00001 0.00002 0.00003 0.00005 2.05762 R8 2.64492 0.00010 0.00016 0.00015 0.00031 2.64523 R9 2.05748 0.00001 0.00004 0.00002 0.00006 2.05754 R10 2.63409 -0.00013 -0.00018 -0.00018 -0.00036 2.63373 R11 2.05644 0.00002 0.00008 0.00001 0.00009 2.05653 R12 2.05949 0.00000 0.00001 0.00000 0.00001 2.05950 R13 2.09648 0.00005 0.00009 0.00009 0.00017 2.09665 R14 2.09393 -0.00003 0.00021 -0.00002 0.00019 2.09412 R15 3.44556 -0.00008 -0.00065 -0.00029 -0.00093 3.44464 R16 2.09967 -0.00001 -0.00008 -0.00003 -0.00012 2.09955 R17 2.10121 0.00001 0.00009 -0.00005 0.00003 2.10124 R18 2.69745 -0.00012 -0.00059 -0.00002 -0.00062 2.69683 R19 3.18797 0.00004 -0.00004 0.00033 0.00030 3.18826 R20 2.76637 -0.00001 0.00002 0.00014 0.00017 2.76654 A1 2.08614 -0.00001 0.00005 -0.00001 0.00006 2.08620 A2 2.16031 0.00001 -0.00002 -0.00005 -0.00016 2.16015 A3 2.03636 0.00001 -0.00004 0.00008 0.00011 2.03647 A4 2.08054 0.00001 0.00003 -0.00005 -0.00001 2.08053 A5 2.14450 -0.00001 0.00024 0.00033 0.00051 2.14501 A6 2.05795 0.00000 -0.00027 -0.00028 -0.00049 2.05746 A7 2.10869 -0.00001 -0.00001 -0.00001 -0.00003 2.10865 A8 2.08825 -0.00002 -0.00010 -0.00008 -0.00017 2.08807 A9 2.08625 0.00004 0.00011 0.00009 0.00021 2.08646 A10 2.09268 0.00000 -0.00002 0.00002 0.00000 2.09269 A11 2.09503 0.00004 0.00015 0.00016 0.00031 2.09534 A12 2.09547 -0.00005 -0.00013 -0.00018 -0.00031 2.09516 A13 2.08942 0.00001 0.00000 0.00004 0.00004 2.08946 A14 2.09714 -0.00005 -0.00016 -0.00020 -0.00036 2.09678 A15 2.09663 0.00004 0.00016 0.00016 0.00032 2.09695 A16 2.10890 -0.00001 -0.00005 0.00001 -0.00006 2.10884 A17 2.08910 -0.00003 -0.00010 -0.00017 -0.00026 2.08884 A18 2.08519 0.00004 0.00015 0.00016 0.00032 2.08551 A19 1.91348 0.00002 -0.00019 0.00004 -0.00014 1.91334 A20 1.93739 -0.00001 -0.00084 -0.00014 -0.00096 1.93643 A21 1.98230 0.00001 0.00157 0.00026 0.00179 1.98409 A22 1.85447 -0.00003 -0.00060 -0.00015 -0.00075 1.85372 A23 1.87528 -0.00002 -0.00010 -0.00006 -0.00016 1.87512 A24 1.89557 0.00003 0.00005 0.00002 0.00009 1.89566 A25 1.95188 -0.00002 0.00032 -0.00025 0.00011 1.95199 A26 1.92872 -0.00002 -0.00019 0.00004 -0.00012 1.92860 A27 2.00288 0.00000 -0.00085 -0.00026 -0.00124 2.00164 A28 1.90935 -0.00001 -0.00041 -0.00004 -0.00046 1.90889 A29 1.78331 0.00001 0.00007 0.00013 0.00025 1.78355 A30 1.88082 0.00005 0.00110 0.00040 0.00153 1.88235 A31 2.05750 -0.00002 -0.00044 -0.00083 -0.00138 2.05612 A32 1.69545 0.00001 0.00032 0.00060 0.00086 1.69631 A33 1.87823 -0.00002 -0.00042 0.00009 -0.00034 1.87789 A34 1.91724 0.00000 -0.00029 -0.00028 -0.00055 1.91669 D1 0.00029 0.00001 0.00121 -0.00021 0.00100 0.00129 D2 3.12050 0.00001 0.00130 0.00008 0.00138 3.12188 D3 3.11141 0.00002 0.00097 0.00064 0.00160 3.11301 D4 -0.05156 0.00002 0.00105 0.00094 0.00198 -0.04958 D5 -0.00261 -0.00001 -0.00090 0.00029 -0.00061 -0.00322 D6 3.13674 -0.00001 -0.00109 0.00044 -0.00065 3.13608 D7 -3.11586 -0.00001 -0.00067 -0.00050 -0.00116 -3.11702 D8 0.02349 -0.00001 -0.00087 -0.00035 -0.00121 0.02228 D9 2.24730 0.00001 0.00521 0.00191 0.00711 2.25441 D10 -1.90429 -0.00003 0.00478 0.00172 0.00651 -1.89778 D11 0.22650 0.00002 0.00546 0.00209 0.00754 0.23404 D12 -0.92396 0.00001 0.00498 0.00274 0.00770 -0.91626 D13 1.20763 -0.00002 0.00454 0.00255 0.00710 1.21473 D14 -2.94477 0.00002 0.00522 0.00292 0.00813 -2.93664 D15 0.00088 -0.00001 -0.00067 -0.00001 -0.00067 0.00021 D16 -3.13766 -0.00001 -0.00071 0.00002 -0.00069 -3.13835 D17 -3.12039 -0.00001 -0.00075 -0.00030 -0.00105 -3.12144 D18 0.02426 -0.00001 -0.00079 -0.00027 -0.00106 0.02320 D19 -1.68222 -0.00001 -0.00701 -0.00314 -0.01015 -1.69237 D20 2.55747 0.00002 -0.00565 -0.00290 -0.00856 2.54891 D21 0.41564 -0.00002 -0.00623 -0.00301 -0.00926 0.40638 D22 1.43825 -0.00001 -0.00692 -0.00284 -0.00976 1.42849 D23 -0.60524 0.00003 -0.00556 -0.00261 -0.00818 -0.61342 D24 -2.74708 -0.00001 -0.00614 -0.00272 -0.00887 -2.75595 D25 0.00024 0.00000 -0.00022 0.00016 -0.00006 0.00018 D26 -3.13912 0.00000 -0.00027 0.00001 -0.00026 -3.13938 D27 3.13878 0.00000 -0.00018 0.00013 -0.00005 3.13873 D28 -0.00057 0.00000 -0.00023 -0.00002 -0.00025 -0.00082 D29 -0.00253 0.00000 0.00055 -0.00009 0.00046 -0.00207 D30 -3.14141 0.00000 0.00042 -0.00001 0.00041 -3.14100 D31 3.13682 0.00001 0.00060 0.00007 0.00067 3.13749 D32 -0.00205 0.00001 0.00048 0.00014 0.00061 -0.00144 D33 0.00373 0.00000 0.00001 -0.00014 -0.00013 0.00361 D34 -3.13562 0.00000 0.00021 -0.00029 -0.00008 -3.13570 D35 -3.14057 0.00000 0.00014 -0.00021 -0.00008 -3.14065 D36 0.00326 0.00000 0.00033 -0.00036 -0.00003 0.00323 D37 -0.80522 0.00001 0.00515 0.00204 0.00720 -0.79803 D38 1.17581 0.00001 0.00485 0.00201 0.00685 1.18267 D39 1.31411 0.00002 0.00583 0.00222 0.00804 1.32216 D40 -2.98803 0.00002 0.00553 0.00218 0.00770 -2.98033 D41 -2.96992 -0.00001 0.00510 0.00202 0.00713 -2.96280 D42 -0.98889 -0.00001 0.00479 0.00199 0.00678 -0.98211 D43 -0.83869 -0.00001 -0.00591 -0.00227 -0.00816 -0.84684 D44 -2.95457 0.00001 -0.00590 -0.00191 -0.00780 -2.96237 D45 1.31787 0.00000 -0.00590 -0.00208 -0.00799 1.30987 D46 1.06379 0.00001 0.00077 0.00041 0.00114 1.06493 D47 -0.88546 0.00003 0.00118 0.00012 0.00129 -0.88417 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021591 0.001800 NO RMS Displacement 0.005318 0.001200 NO Predicted change in Energy=-5.390099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367864 0.643379 0.023014 2 6 0 -3.963128 0.628162 0.006283 3 6 0 -3.262635 1.850213 -0.009747 4 6 0 -3.945832 3.064739 -0.008910 5 6 0 -5.345461 3.078062 0.008237 6 6 0 -6.047723 1.874290 0.021885 7 1 0 -2.173913 1.846614 -0.025836 8 1 0 -3.391901 4.001989 -0.023492 9 1 0 -5.882894 4.024367 0.008390 10 1 0 -7.137439 1.888937 0.029624 11 6 0 -3.166756 -0.631537 0.030905 12 1 0 -2.847875 -0.850563 1.070776 13 1 0 -2.236583 -0.523882 -0.561730 14 6 0 -6.218281 -0.598466 0.005203 15 1 0 -6.979867 -0.589528 0.814092 16 1 0 -6.725783 -0.708838 -0.977978 17 8 0 -5.510878 -1.809127 0.270715 18 16 0 -4.079689 -2.086850 -0.578441 19 8 0 -4.308376 -1.897462 -2.012003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404918 0.000000 3 C 2.426832 1.408671 0.000000 4 C 2.808234 2.436686 1.393497 0.000000 5 C 2.434831 2.812979 2.417871 1.399797 0.000000 6 C 1.406184 2.428706 2.785372 2.415794 1.393709 7 H 3.413428 2.164936 1.088847 2.150306 3.402402 8 H 3.897032 3.421972 2.155699 1.088802 2.161260 9 H 3.420022 3.901244 3.404854 2.161803 1.088268 10 H 2.163990 3.415603 3.875198 3.401522 2.150735 11 C 2.543688 1.490523 2.483934 3.777698 4.302138 12 H 3.111272 2.136250 2.938323 4.207235 4.775040 13 H 3.392542 2.151930 2.644578 4.013146 4.792074 14 C 1.505225 2.567164 3.838241 4.310834 3.778714 15 H 2.178168 3.352020 4.522041 4.820411 4.095351 16 H 2.162040 3.223136 4.413571 4.786137 4.149520 17 O 2.469128 2.899281 4.303954 5.126609 4.897026 18 S 3.078196 2.779709 4.060967 5.184704 5.350017 19 O 3.423401 3.251377 4.375805 5.363512 5.469255 6 7 8 9 10 6 C 0.000000 7 H 3.874203 0.000000 8 H 3.403315 2.475710 0.000000 9 H 2.156427 4.301200 2.491297 0.000000 10 H 1.089842 4.964017 4.300798 2.476771 0.000000 11 C 3.818275 2.670241 4.639312 5.390302 4.703096 12 H 4.331746 2.988570 5.004063 5.839943 5.195114 13 H 4.540553 2.431123 4.701911 5.857233 5.494522 14 C 2.478687 4.726129 5.399392 4.634984 2.651909 15 H 2.750797 5.453206 5.887026 4.810460 2.604420 16 H 2.851674 5.306264 5.849590 4.907811 2.816586 17 O 3.730641 4.958600 6.192389 5.851227 4.047159 18 S 4.463651 4.405621 6.152640 6.398663 5.052371 19 O 4.624732 4.745408 6.292664 6.452065 5.148655 11 12 13 14 15 11 C 0.000000 12 H 1.109500 0.000000 13 H 1.108163 1.773549 0.000000 14 C 3.051812 3.543816 4.022547 0.000000 15 H 3.892938 4.148178 4.939224 1.111033 0.000000 16 H 3.700067 4.388126 4.512248 1.111929 1.813921 17 O 2.634224 2.941177 3.614668 1.427100 1.985097 18 S 1.822823 2.401185 2.416648 2.670112 3.548542 19 O 2.660702 3.568275 2.877905 3.066634 4.102970 16 17 18 19 16 H 0.000000 17 O 2.060550 0.000000 18 S 3.010043 1.687156 0.000000 19 O 2.885462 2.581591 1.463990 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662655 0.741217 0.100395 2 6 0 0.559089 -0.652440 0.244575 3 6 0 1.718567 -1.443700 0.126790 4 6 0 2.957924 -0.860393 -0.129300 5 6 0 3.059375 0.528388 -0.272214 6 6 0 1.917656 1.319740 -0.159676 7 1 0 1.645893 -2.524791 0.234252 8 1 0 3.845807 -1.484034 -0.220002 9 1 0 4.025262 0.987897 -0.472815 10 1 0 1.999983 2.400106 -0.277092 11 6 0 -0.727767 -1.341879 0.545128 12 1 0 -0.801366 -1.534959 1.635216 13 1 0 -0.770791 -2.333227 0.051769 14 6 0 -0.512432 1.679245 0.170961 15 1 0 -0.331114 2.516420 0.878532 16 1 0 -0.743226 2.090760 -0.835903 17 8 0 -1.708002 1.098823 0.690901 18 16 0 -2.201562 -0.385657 0.059067 19 8 0 -2.223980 -0.319913 -1.403274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485263 0.7370489 0.6157160 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 343.1288427299 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000655 -0.000336 0.000040 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) = -0.780081018742E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 0.000041248 -0.000005068 0.000012055 2 6 -0.000062170 -0.000135578 0.000005278 3 6 0.000006589 0.000140663 -0.000000624 4 6 0.000114508 -0.000073268 0.000003944 5 6 -0.000112276 -0.000058950 0.000000856 6 6 0.000009966 0.000137307 -0.000006480 7 1 -0.000007470 -0.000018714 0.000003750 8 1 -0.000019815 0.000008730 -0.000002104 9 1 0.000020488 0.000008681 -0.000004243 10 1 0.000003068 -0.000017700 0.000003803 11 6 0.000014388 0.000113105 -0.000051679 12 1 0.000021472 -0.000012946 0.000029931 13 1 -0.000002504 -0.000003708 0.000016794 14 6 -0.000002372 -0.000001009 -0.000017263 15 1 -0.000009847 0.000011932 0.000018578 16 1 -0.000002345 -0.000010362 -0.000004742 17 8 -0.000041471 -0.000023816 0.000007734 18 16 0.000034870 -0.000070726 -0.000031007 19 8 -0.000006327 0.000011424 0.000015419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140663 RMS 0.000047341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070636 RMS 0.000020692 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 DE= -7.74D-07 DEPred=-5.39D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 3.71D-02 DXMaxT set to 1.41D+00 ITU= 0 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00336 0.01287 0.01366 0.01536 Eigenvalues --- 0.02103 0.02151 0.02156 0.02158 0.02159 Eigenvalues --- 0.02167 0.03903 0.03935 0.05192 0.05812 Eigenvalues --- 0.06703 0.09228 0.10000 0.10794 0.11116 Eigenvalues --- 0.11469 0.14539 0.14816 0.16000 0.16005 Eigenvalues --- 0.16031 0.18435 0.21557 0.22007 0.22661 Eigenvalues --- 0.24210 0.24639 0.28802 0.33060 0.33666 Eigenvalues --- 0.33706 0.33734 0.33790 0.34621 0.35300 Eigenvalues --- 0.36826 0.37562 0.37773 0.38711 0.40747 Eigenvalues --- 0.43373 0.46095 0.47006 0.47816 0.52969 Eigenvalues --- 0.72124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-7.71086562D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08317 -0.00239 -0.07711 -0.03107 0.02740 Iteration 1 RMS(Cart)= 0.00063618 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65491 -0.00002 -0.00009 -0.00006 -0.00014 2.65477 R2 2.65730 0.00007 0.00009 0.00013 0.00021 2.65752 R3 2.84446 0.00003 0.00005 0.00004 0.00010 2.84456 R4 2.66200 0.00007 0.00007 0.00015 0.00022 2.66222 R5 2.81668 -0.00004 0.00002 -0.00012 -0.00010 2.81658 R6 2.63333 -0.00007 -0.00010 -0.00013 -0.00023 2.63310 R7 2.05762 -0.00001 0.00001 -0.00002 -0.00001 2.05761 R8 2.64523 0.00006 0.00009 0.00012 0.00020 2.64543 R9 2.05754 0.00000 0.00002 -0.00001 0.00001 2.05754 R10 2.63373 -0.00006 -0.00011 -0.00011 -0.00022 2.63351 R11 2.05653 0.00000 0.00003 -0.00002 0.00001 2.05654 R12 2.05950 0.00000 0.00000 -0.00001 -0.00001 2.05949 R13 2.09665 0.00004 0.00006 0.00009 0.00014 2.09679 R14 2.09412 -0.00001 -0.00001 0.00003 0.00001 2.09414 R15 3.44464 0.00005 -0.00019 0.00023 0.00004 3.44468 R16 2.09955 0.00002 -0.00002 0.00006 0.00004 2.09959 R17 2.10124 0.00001 0.00003 0.00001 0.00003 2.10127 R18 2.69683 0.00003 -0.00016 0.00009 -0.00007 2.69676 R19 3.18826 0.00005 0.00014 0.00001 0.00015 3.18841 R20 2.76654 -0.00001 -0.00004 0.00000 -0.00004 2.76650 A1 2.08620 0.00000 -0.00001 0.00002 0.00001 2.08621 A2 2.16015 -0.00002 0.00003 -0.00013 -0.00008 2.16008 A3 2.03647 0.00002 -0.00001 0.00010 0.00007 2.03654 A4 2.08053 -0.00001 0.00004 -0.00006 -0.00003 2.08051 A5 2.14501 0.00005 -0.00007 0.00027 0.00022 2.14524 A6 2.05746 -0.00003 0.00004 -0.00021 -0.00019 2.05726 A7 2.10865 0.00000 -0.00003 0.00003 0.00001 2.10866 A8 2.08807 -0.00002 -0.00006 -0.00011 -0.00017 2.08790 A9 2.08646 0.00002 0.00009 0.00008 0.00017 2.08662 A10 2.09269 0.00001 0.00000 0.00001 0.00002 2.09270 A11 2.09534 0.00002 0.00010 0.00010 0.00020 2.09553 A12 2.09516 -0.00003 -0.00010 -0.00011 -0.00021 2.09495 A13 2.08946 0.00000 0.00002 -0.00002 0.00001 2.08947 A14 2.09678 -0.00002 -0.00012 -0.00010 -0.00022 2.09656 A15 2.09695 0.00002 0.00010 0.00011 0.00021 2.09716 A16 2.10884 0.00000 -0.00002 0.00001 -0.00001 2.10883 A17 2.08884 -0.00002 -0.00008 -0.00009 -0.00017 2.08867 A18 2.08551 0.00002 0.00010 0.00009 0.00018 2.08569 A19 1.91334 0.00001 0.00004 0.00005 0.00008 1.91342 A20 1.93643 0.00001 -0.00007 -0.00003 -0.00011 1.93632 A21 1.98409 -0.00001 0.00012 0.00019 0.00033 1.98442 A22 1.85372 -0.00001 -0.00023 -0.00007 -0.00030 1.85342 A23 1.87512 0.00000 -0.00004 -0.00003 -0.00008 1.87504 A24 1.89566 0.00001 0.00017 -0.00012 0.00004 1.89570 A25 1.95199 -0.00001 -0.00007 -0.00004 -0.00011 1.95187 A26 1.92860 0.00001 -0.00008 0.00012 0.00004 1.92864 A27 2.00164 0.00000 0.00004 -0.00006 0.00000 2.00164 A28 1.90889 0.00000 -0.00012 0.00006 -0.00005 1.90884 A29 1.78355 0.00001 0.00006 0.00001 0.00007 1.78362 A30 1.88235 -0.00001 0.00018 -0.00011 0.00007 1.88242 A31 2.05612 -0.00001 0.00012 0.00003 0.00017 2.05629 A32 1.69631 -0.00001 0.00002 0.00012 0.00016 1.69646 A33 1.87789 -0.00002 0.00000 -0.00023 -0.00023 1.87766 A34 1.91669 -0.00001 -0.00002 -0.00017 -0.00019 1.91650 D1 0.00129 0.00000 0.00021 0.00012 0.00034 0.00162 D2 3.12188 0.00000 0.00032 0.00020 0.00053 3.12240 D3 3.11301 0.00000 0.00029 0.00013 0.00042 3.11344 D4 -0.04958 0.00000 0.00040 0.00021 0.00061 -0.04897 D5 -0.00322 0.00000 -0.00017 0.00001 -0.00016 -0.00337 D6 3.13608 0.00000 -0.00019 0.00004 -0.00015 3.13593 D7 -3.11702 0.00000 -0.00024 0.00001 -0.00024 -3.11726 D8 0.02228 0.00000 -0.00027 0.00004 -0.00023 0.02204 D9 2.25441 0.00000 -0.00039 0.00063 0.00025 2.25466 D10 -1.89778 0.00000 -0.00064 0.00077 0.00012 -1.89765 D11 0.23404 0.00000 -0.00045 0.00068 0.00024 0.23428 D12 -0.91626 0.00000 -0.00031 0.00064 0.00033 -0.91593 D13 1.21473 0.00000 -0.00057 0.00078 0.00021 1.21494 D14 -2.93664 0.00000 -0.00037 0.00069 0.00033 -2.93632 D15 0.00021 0.00000 -0.00010 -0.00014 -0.00025 -0.00004 D16 -3.13835 0.00000 -0.00010 -0.00011 -0.00021 -3.13856 D17 -3.12144 -0.00001 -0.00021 -0.00023 -0.00044 -3.12187 D18 0.02320 0.00000 -0.00021 -0.00019 -0.00040 0.02280 D19 -1.69237 0.00000 -0.00030 -0.00122 -0.00153 -1.69389 D20 2.54891 0.00000 0.00000 -0.00115 -0.00114 2.54777 D21 0.40638 -0.00001 -0.00025 -0.00110 -0.00135 0.40503 D22 1.42849 0.00000 -0.00019 -0.00114 -0.00134 1.42715 D23 -0.61342 0.00000 0.00011 -0.00107 -0.00095 -0.61438 D24 -2.75595 0.00000 -0.00014 -0.00102 -0.00116 -2.75711 D25 0.00018 0.00000 -0.00005 0.00003 -0.00002 0.00015 D26 -3.13938 0.00000 -0.00006 0.00011 0.00005 -3.13933 D27 3.13873 0.00000 -0.00005 -0.00001 -0.00006 3.13867 D28 -0.00082 0.00000 -0.00006 0.00007 0.00001 -0.00081 D29 -0.00207 0.00000 0.00010 0.00011 0.00021 -0.00186 D30 -3.14100 0.00000 0.00009 0.00010 0.00019 -3.14081 D31 3.13749 0.00000 0.00010 0.00003 0.00013 3.13762 D32 -0.00144 0.00000 0.00010 0.00002 0.00012 -0.00132 D33 0.00361 0.00000 0.00001 -0.00013 -0.00012 0.00349 D34 -3.13570 0.00000 0.00004 -0.00016 -0.00012 -3.13582 D35 -3.14065 0.00000 0.00002 -0.00012 -0.00010 -3.14075 D36 0.00323 0.00000 0.00004 -0.00015 -0.00010 0.00313 D37 -0.79803 0.00001 0.00021 0.00106 0.00127 -0.79676 D38 1.18267 -0.00001 0.00019 0.00086 0.00106 1.18372 D39 1.32216 0.00001 0.00030 0.00122 0.00152 1.32368 D40 -2.98033 0.00000 0.00029 0.00102 0.00131 -2.97902 D41 -2.96280 0.00001 0.00009 0.00106 0.00115 -2.96165 D42 -0.98211 -0.00001 0.00007 0.00087 0.00094 -0.98117 D43 -0.84684 0.00000 0.00042 -0.00062 -0.00020 -0.84704 D44 -2.96237 0.00001 0.00044 -0.00055 -0.00010 -2.96247 D45 1.30987 0.00001 0.00048 -0.00058 -0.00010 1.30977 D46 1.06493 -0.00001 -0.00032 -0.00024 -0.00055 1.06438 D47 -0.88417 0.00001 -0.00032 0.00000 -0.00031 -0.88448 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002690 0.001800 NO RMS Displacement 0.000636 0.001200 YES Predicted change in Energy=-9.965586D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367945 0.643458 0.022875 2 6 0 -3.963283 0.628156 0.006282 3 6 0 -3.262683 1.850284 -0.009281 4 6 0 -3.945772 3.064734 -0.008417 5 6 0 -5.345512 3.078134 0.008260 6 6 0 -6.047795 1.874504 0.021666 7 1 0 -2.173965 1.846461 -0.025060 8 1 0 -3.391980 4.002075 -0.022682 9 1 0 -5.882691 4.024591 0.008250 10 1 0 -7.137510 1.889019 0.029153 11 6 0 -3.166748 -0.631387 0.030328 12 1 0 -2.846538 -0.850150 1.069927 13 1 0 -2.237128 -0.523549 -0.563154 14 6 0 -6.218368 -0.598446 0.005103 15 1 0 -6.980170 -0.589212 0.813814 16 1 0 -6.725696 -0.709028 -0.978165 17 8 0 -5.511044 -1.809001 0.271102 18 16 0 -4.079655 -2.087302 -0.577681 19 8 0 -4.308392 -1.898843 -2.011334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404844 0.000000 3 C 2.426848 1.408786 0.000000 4 C 2.808227 2.436685 1.393377 0.000000 5 C 2.434824 2.812997 2.417871 1.399904 0.000000 6 C 1.406298 2.428747 2.785389 2.415793 1.393595 7 H 3.413360 2.164927 1.088840 2.150294 3.402476 8 H 3.897028 3.422069 2.155714 1.088805 2.161229 9 H 3.420123 3.901269 3.404755 2.161772 1.088275 10 H 2.163983 3.415555 3.875211 3.401605 2.150742 11 C 2.543728 1.490468 2.483841 3.777525 4.302098 12 H 3.112022 2.136317 2.937722 4.206835 4.775293 13 H 3.392248 2.151811 2.644545 4.012850 4.791730 14 C 1.505277 2.567092 3.838301 4.310889 3.778773 15 H 2.178148 3.351970 4.521983 4.820266 4.095174 16 H 2.162125 3.223061 4.413759 4.786405 4.149764 17 O 2.469139 2.899212 4.303964 5.126549 4.896997 18 S 3.078539 2.779976 4.061416 5.185119 5.350462 19 O 3.424026 3.252015 4.376948 5.364725 5.470346 6 7 8 9 10 6 C 0.000000 7 H 3.874214 0.000000 8 H 3.403216 2.475932 0.000000 9 H 2.156458 4.301164 2.491004 0.000000 10 H 1.089837 4.964024 4.300778 2.477030 0.000000 11 C 3.818376 2.669910 4.639236 5.390266 4.703127 12 H 4.332510 2.987149 5.003538 5.840247 5.196028 13 H 4.540248 2.431148 4.701815 5.856808 5.494092 14 C 2.478881 4.726063 5.399448 4.635209 2.651958 15 H 2.750767 5.453056 5.886829 4.810465 2.604242 16 H 2.851990 5.306335 5.849881 4.908240 2.816758 17 O 3.730755 4.958449 6.192362 5.851325 4.047133 18 S 4.464157 4.405852 6.153165 6.399178 5.052707 19 O 4.625663 4.746406 6.294076 6.453232 5.149311 11 12 13 14 15 11 C 0.000000 12 H 1.109575 0.000000 13 H 1.108171 1.773415 0.000000 14 C 3.051902 3.544918 4.022287 0.000000 15 H 3.893304 4.149771 4.939311 1.111054 0.000000 16 H 3.699892 4.388903 4.511527 1.111946 1.813918 17 O 2.634477 2.942297 3.614816 1.427062 1.985133 18 S 1.822844 2.401195 2.416700 2.670285 3.548734 19 O 2.660485 3.568045 2.877289 3.066767 4.103047 16 17 18 19 16 H 0.000000 17 O 2.060580 0.000000 18 S 3.010242 1.687234 0.000000 19 O 2.885561 2.581465 1.463967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662821 0.741192 0.100169 2 6 0 0.559182 -0.652395 0.244255 3 6 0 1.718804 -1.443706 0.126858 4 6 0 2.958100 -0.860464 -0.129022 5 6 0 3.059576 0.528398 -0.272188 6 6 0 1.917959 1.319722 -0.159841 7 1 0 1.645946 -2.524761 0.234478 8 1 0 3.846132 -1.483931 -0.219498 9 1 0 4.025585 0.987654 -0.472819 10 1 0 2.000129 2.400091 -0.277302 11 6 0 -0.727639 -1.342107 0.544058 12 1 0 -0.801160 -1.536733 1.633954 13 1 0 -0.770560 -2.332927 0.049612 14 6 0 -0.512315 1.679229 0.170875 15 1 0 -0.330751 2.516460 0.878349 16 1 0 -0.743286 2.090746 -0.835967 17 8 0 -1.707731 1.098849 0.691113 18 16 0 -2.201790 -0.385640 0.059484 19 8 0 -2.225060 -0.319544 -1.402805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487957 0.7369262 0.6155984 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 343.1222629026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 -0.000039 0.000016 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) = -0.780082189944E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 0.000021011 -0.000010816 0.000007999 2 6 -0.000065659 -0.000085778 -0.000003759 3 6 0.000009389 0.000074653 -0.000001745 4 6 0.000059043 -0.000029389 0.000000489 5 6 -0.000058882 -0.000020683 0.000002359 6 6 0.000006396 0.000048364 -0.000003689 7 1 -0.000002695 -0.000007489 0.000002472 8 1 -0.000008659 0.000001471 -0.000001225 9 1 0.000009224 -0.000001185 -0.000002039 10 1 0.000001482 -0.000008234 0.000004144 11 6 0.000055628 0.000058023 0.000013630 12 1 -0.000000572 -0.000002077 0.000006620 13 1 -0.000005795 -0.000009189 -0.000000734 14 6 -0.000003017 0.000048546 -0.000034061 15 1 -0.000000735 0.000003067 0.000013553 16 1 0.000008896 -0.000009592 0.000003116 17 8 -0.000006794 -0.000043459 0.000016324 18 16 -0.000012156 -0.000002624 -0.000007010 19 8 -0.000006106 -0.000003611 -0.000016446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085778 RMS 0.000027267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046656 RMS 0.000011554 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 DE= -1.17D-07 DEPred=-9.97D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 4.71D-03 DXMaxT set to 1.41D+00 ITU= 0 0 1 1 1 1 1 1 1 0 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00316 0.01276 0.01367 0.01528 Eigenvalues --- 0.02103 0.02125 0.02154 0.02159 0.02160 Eigenvalues --- 0.02168 0.03907 0.03983 0.05141 0.06201 Eigenvalues --- 0.06757 0.09858 0.10107 0.10482 0.11055 Eigenvalues --- 0.11365 0.13271 0.15069 0.16000 0.16005 Eigenvalues --- 0.16032 0.18704 0.21977 0.22013 0.22485 Eigenvalues --- 0.24171 0.24699 0.28527 0.31242 0.33464 Eigenvalues --- 0.33705 0.33727 0.33774 0.33937 0.34848 Eigenvalues --- 0.36311 0.37390 0.37778 0.38260 0.40665 Eigenvalues --- 0.43744 0.45550 0.46677 0.47454 0.52651 Eigenvalues --- 0.72559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.54603086D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21799 -0.09958 -0.25353 0.13665 -0.00153 Iteration 1 RMS(Cart)= 0.00022787 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 -0.00002 -0.00004 -0.00008 -0.00012 2.65465 R2 2.65752 0.00002 0.00007 0.00003 0.00010 2.65762 R3 2.84456 -0.00001 0.00004 -0.00006 -0.00002 2.84455 R4 2.66222 0.00005 0.00011 0.00006 0.00017 2.66239 R5 2.81658 -0.00001 -0.00004 -0.00001 -0.00005 2.81653 R6 2.63310 -0.00003 -0.00009 -0.00005 -0.00014 2.63296 R7 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R8 2.64543 0.00003 0.00009 0.00006 0.00014 2.64558 R9 2.05754 0.00000 0.00000 -0.00001 0.00000 2.05754 R10 2.63351 -0.00003 -0.00009 -0.00005 -0.00014 2.63338 R11 2.05654 -0.00001 0.00000 -0.00001 -0.00001 2.05653 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.09679 0.00001 0.00007 -0.00002 0.00005 2.09684 R14 2.09414 -0.00001 -0.00004 0.00001 -0.00003 2.09411 R15 3.44468 0.00003 0.00000 0.00008 0.00008 3.44476 R16 2.09959 0.00001 0.00001 0.00001 0.00002 2.09961 R17 2.10127 -0.00001 0.00000 -0.00002 -0.00002 2.10126 R18 2.69676 0.00003 -0.00003 0.00008 0.00004 2.69680 R19 3.18841 0.00001 0.00020 -0.00007 0.00012 3.18853 R20 2.76650 0.00002 -0.00002 0.00004 0.00003 2.76652 A1 2.08621 0.00001 0.00001 0.00002 0.00003 2.08624 A2 2.16008 0.00000 -0.00003 -0.00001 -0.00003 2.16004 A3 2.03654 0.00000 0.00002 -0.00002 0.00000 2.03654 A4 2.08051 -0.00001 -0.00001 -0.00003 -0.00004 2.08047 A5 2.14524 0.00003 0.00003 0.00013 0.00016 2.14540 A6 2.05726 -0.00002 -0.00002 -0.00010 -0.00012 2.05714 A7 2.10866 0.00000 -0.00001 0.00002 0.00001 2.10867 A8 2.08790 -0.00001 -0.00006 -0.00005 -0.00011 2.08779 A9 2.08662 0.00001 0.00007 0.00003 0.00010 2.08672 A10 2.09270 0.00000 0.00001 0.00000 0.00000 2.09270 A11 2.09553 0.00001 0.00009 0.00004 0.00012 2.09566 A12 2.09495 -0.00001 -0.00009 -0.00003 -0.00013 2.09482 A13 2.08947 0.00000 0.00001 -0.00002 -0.00001 2.08946 A14 2.09656 -0.00001 -0.00010 -0.00002 -0.00012 2.09644 A15 2.09716 0.00001 0.00009 0.00004 0.00012 2.09728 A16 2.10883 0.00000 -0.00001 0.00001 0.00000 2.10883 A17 2.08867 -0.00001 -0.00008 -0.00004 -0.00012 2.08855 A18 2.08569 0.00001 0.00009 0.00003 0.00011 2.08580 A19 1.91342 0.00001 0.00004 0.00001 0.00005 1.91347 A20 1.93632 0.00001 0.00008 0.00000 0.00008 1.93640 A21 1.98442 -0.00003 -0.00007 -0.00001 -0.00008 1.98435 A22 1.85342 0.00000 -0.00010 0.00007 -0.00003 1.85339 A23 1.87504 0.00001 -0.00004 0.00002 -0.00002 1.87502 A24 1.89570 0.00000 0.00008 -0.00009 -0.00002 1.89568 A25 1.95187 -0.00001 -0.00010 0.00001 -0.00009 1.95179 A26 1.92864 0.00001 -0.00003 0.00008 0.00005 1.92869 A27 2.00164 0.00000 0.00005 -0.00008 -0.00002 2.00162 A28 1.90884 0.00001 0.00001 0.00006 0.00006 1.90890 A29 1.78362 0.00000 0.00004 -0.00005 -0.00001 1.78361 A30 1.88242 -0.00001 0.00003 -0.00003 0.00000 1.88243 A31 2.05629 -0.00002 -0.00010 -0.00012 -0.00022 2.05607 A32 1.69646 0.00001 -0.00002 0.00011 0.00009 1.69655 A33 1.87766 0.00001 0.00003 -0.00002 0.00001 1.87768 A34 1.91650 0.00000 -0.00007 -0.00003 -0.00010 1.91640 D1 0.00162 0.00000 -0.00005 0.00014 0.00009 0.00171 D2 3.12240 0.00000 -0.00002 0.00010 0.00009 3.12249 D3 3.11344 0.00000 0.00000 0.00005 0.00005 3.11348 D4 -0.04897 0.00000 0.00003 0.00001 0.00004 -0.04892 D5 -0.00337 0.00000 0.00007 -0.00007 0.00000 -0.00337 D6 3.13593 0.00000 0.00010 -0.00006 0.00004 3.13597 D7 -3.11726 0.00000 0.00003 0.00001 0.00004 -3.11722 D8 0.02204 0.00000 0.00006 0.00002 0.00008 0.02213 D9 2.25466 0.00000 -0.00011 0.00044 0.00033 2.25498 D10 -1.89765 0.00001 -0.00019 0.00058 0.00038 -1.89727 D11 0.23428 0.00000 -0.00013 0.00054 0.00041 0.23469 D12 -0.91593 0.00000 -0.00006 0.00035 0.00029 -0.91565 D13 1.21494 0.00001 -0.00015 0.00049 0.00034 1.21528 D14 -2.93632 0.00000 -0.00009 0.00046 0.00037 -2.93594 D15 -0.00004 0.00000 0.00000 -0.00011 -0.00011 -0.00016 D16 -3.13856 0.00000 0.00001 -0.00013 -0.00012 -3.13868 D17 -3.12187 0.00000 -0.00003 -0.00008 -0.00011 -3.12198 D18 0.02280 0.00000 -0.00002 -0.00010 -0.00012 0.02267 D19 -1.69389 0.00000 0.00023 -0.00057 -0.00034 -1.69424 D20 2.54777 -0.00001 0.00027 -0.00067 -0.00039 2.54738 D21 0.40503 0.00000 0.00016 -0.00054 -0.00038 0.40465 D22 1.42715 0.00000 0.00026 -0.00061 -0.00035 1.42680 D23 -0.61438 -0.00001 0.00031 -0.00070 -0.00039 -0.61477 D24 -2.75711 0.00000 0.00020 -0.00058 -0.00038 -2.75749 D25 0.00015 0.00000 0.00003 0.00002 0.00005 0.00020 D26 -3.13933 0.00000 0.00004 0.00002 0.00006 -3.13927 D27 3.13867 0.00000 0.00002 0.00004 0.00006 3.13873 D28 -0.00081 0.00000 0.00004 0.00004 0.00007 -0.00074 D29 -0.00186 0.00000 -0.00001 0.00005 0.00005 -0.00181 D30 -3.14081 0.00000 0.00001 0.00004 0.00006 -3.14075 D31 3.13762 0.00000 -0.00002 0.00005 0.00003 3.13765 D32 -0.00132 0.00000 0.00000 0.00004 0.00004 -0.00128 D33 0.00349 0.00000 -0.00004 -0.00003 -0.00007 0.00342 D34 -3.13582 0.00000 -0.00008 -0.00003 -0.00011 -3.13593 D35 -3.14075 0.00000 -0.00006 -0.00002 -0.00008 -3.14083 D36 0.00313 0.00000 -0.00009 -0.00003 -0.00012 0.00301 D37 -0.79676 -0.00001 -0.00020 0.00045 0.00025 -0.79651 D38 1.18372 0.00000 -0.00028 0.00046 0.00018 1.18391 D39 1.32368 -0.00001 -0.00022 0.00048 0.00026 1.32394 D40 -2.97902 0.00000 -0.00030 0.00049 0.00019 -2.97883 D41 -2.96165 0.00000 -0.00032 0.00053 0.00021 -2.96144 D42 -0.98117 0.00000 -0.00040 0.00054 0.00014 -0.98103 D43 -0.84704 0.00000 0.00010 -0.00051 -0.00041 -0.84746 D44 -2.96247 0.00001 0.00017 -0.00045 -0.00029 -2.96276 D45 1.30977 0.00000 0.00012 -0.00048 -0.00036 1.30941 D46 1.06438 0.00000 0.00006 0.00006 0.00012 1.06450 D47 -0.88448 -0.00001 0.00006 0.00003 0.00009 -0.88439 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.059601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5053 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3999 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0898 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,18) 1.8228 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6872 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.531 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7632 -DE/DX = 0.0 ! ! A3 A(6,1,14) 116.6852 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2043 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.9129 -DE/DX = 0.0 ! ! A6 A(3,2,11) 117.8725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8171 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.628 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5547 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9029 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0652 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0317 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7176 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.124 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1583 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8268 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6718 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5013 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.6306 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.9429 -DE/DX = 0.0 ! ! A21 A(2,11,18) 113.699 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1929 -DE/DX = 0.0 ! ! A23 A(12,11,18) 107.4319 -DE/DX = 0.0 ! ! A24 A(13,11,18) 108.6153 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.834 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.5028 -DE/DX = 0.0 ! ! A27 A(1,14,17) 114.6856 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3682 -DE/DX = 0.0 ! ! A29 A(15,14,17) 102.194 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.8548 -DE/DX = 0.0 ! ! A31 A(14,17,18) 117.8166 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2001 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5822 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0931 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.9006 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 178.3868 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -2.8057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1932 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6755 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -178.6057 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 1.263 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 129.1825 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -108.7275 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) 13.4231 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -52.4791 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 69.6109 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) -168.2385 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.8262 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -178.87 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) 1.3062 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -97.0529 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 145.9764 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) 23.2066 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 81.7696 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -35.2011 -DE/DX = 0.0 ! ! D24 D(3,2,11,18) -157.9709 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0088 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -179.8703 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.8326 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0465 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1066 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9549 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7725 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0758 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1998 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6691 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9519 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1792 -DE/DX = 0.0 ! ! D37 D(2,11,18,17) -45.6509 -DE/DX = 0.0 ! ! D38 D(2,11,18,19) 67.8224 -DE/DX = 0.0 ! ! D39 D(12,11,18,17) 75.8413 -DE/DX = 0.0 ! ! D40 D(12,11,18,19) -170.6854 -DE/DX = 0.0 ! ! D41 D(13,11,18,17) -169.69 -DE/DX = 0.0 ! ! D42 D(13,11,18,19) -56.2167 -DE/DX = 0.0 ! ! D43 D(1,14,17,18) -48.5321 -DE/DX = 0.0 ! ! D44 D(15,14,17,18) -169.7372 -DE/DX = 0.0 ! ! D45 D(16,14,17,18) 75.0444 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 60.9845 -DE/DX = 0.0 ! ! D47 D(14,17,18,19) -50.677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.367945 0.643458 0.022875 2 6 0 -3.963283 0.628156 0.006282 3 6 0 -3.262683 1.850284 -0.009281 4 6 0 -3.945772 3.064734 -0.008417 5 6 0 -5.345512 3.078134 0.008260 6 6 0 -6.047795 1.874504 0.021666 7 1 0 -2.173965 1.846461 -0.025060 8 1 0 -3.391980 4.002075 -0.022682 9 1 0 -5.882691 4.024591 0.008250 10 1 0 -7.137510 1.889019 0.029153 11 6 0 -3.166748 -0.631387 0.030328 12 1 0 -2.846538 -0.850150 1.069927 13 1 0 -2.237128 -0.523549 -0.563154 14 6 0 -6.218368 -0.598446 0.005103 15 1 0 -6.980170 -0.589212 0.813814 16 1 0 -6.725696 -0.709028 -0.978165 17 8 0 -5.511044 -1.809001 0.271102 18 16 0 -4.079655 -2.087302 -0.577681 19 8 0 -4.308392 -1.898843 -2.011334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404844 0.000000 3 C 2.426848 1.408786 0.000000 4 C 2.808227 2.436685 1.393377 0.000000 5 C 2.434824 2.812997 2.417871 1.399904 0.000000 6 C 1.406298 2.428747 2.785389 2.415793 1.393595 7 H 3.413360 2.164927 1.088840 2.150294 3.402476 8 H 3.897028 3.422069 2.155714 1.088805 2.161229 9 H 3.420123 3.901269 3.404755 2.161772 1.088275 10 H 2.163983 3.415555 3.875211 3.401605 2.150742 11 C 2.543728 1.490468 2.483841 3.777525 4.302098 12 H 3.112022 2.136317 2.937722 4.206835 4.775293 13 H 3.392248 2.151811 2.644545 4.012850 4.791730 14 C 1.505277 2.567092 3.838301 4.310889 3.778773 15 H 2.178148 3.351970 4.521983 4.820266 4.095174 16 H 2.162125 3.223061 4.413759 4.786405 4.149764 17 O 2.469139 2.899212 4.303964 5.126549 4.896997 18 S 3.078539 2.779976 4.061416 5.185119 5.350462 19 O 3.424026 3.252015 4.376948 5.364725 5.470346 6 7 8 9 10 6 C 0.000000 7 H 3.874214 0.000000 8 H 3.403216 2.475932 0.000000 9 H 2.156458 4.301164 2.491004 0.000000 10 H 1.089837 4.964024 4.300778 2.477030 0.000000 11 C 3.818376 2.669910 4.639236 5.390266 4.703127 12 H 4.332510 2.987149 5.003538 5.840247 5.196028 13 H 4.540248 2.431148 4.701815 5.856808 5.494092 14 C 2.478881 4.726063 5.399448 4.635209 2.651958 15 H 2.750767 5.453056 5.886829 4.810465 2.604242 16 H 2.851990 5.306335 5.849881 4.908240 2.816758 17 O 3.730755 4.958449 6.192362 5.851325 4.047133 18 S 4.464157 4.405852 6.153165 6.399178 5.052707 19 O 4.625663 4.746406 6.294076 6.453232 5.149311 11 12 13 14 15 11 C 0.000000 12 H 1.109575 0.000000 13 H 1.108171 1.773415 0.000000 14 C 3.051902 3.544918 4.022287 0.000000 15 H 3.893304 4.149771 4.939311 1.111054 0.000000 16 H 3.699892 4.388903 4.511527 1.111946 1.813918 17 O 2.634477 2.942297 3.614816 1.427062 1.985133 18 S 1.822844 2.401195 2.416700 2.670285 3.548734 19 O 2.660485 3.568045 2.877289 3.066767 4.103047 16 17 18 19 16 H 0.000000 17 O 2.060580 0.000000 18 S 3.010242 1.687234 0.000000 19 O 2.885561 2.581465 1.463967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662821 0.741192 0.100169 2 6 0 0.559182 -0.652395 0.244255 3 6 0 1.718804 -1.443706 0.126858 4 6 0 2.958100 -0.860464 -0.129022 5 6 0 3.059576 0.528398 -0.272188 6 6 0 1.917959 1.319722 -0.159841 7 1 0 1.645946 -2.524761 0.234478 8 1 0 3.846132 -1.483931 -0.219498 9 1 0 4.025585 0.987654 -0.472819 10 1 0 2.000129 2.400091 -0.277302 11 6 0 -0.727639 -1.342107 0.544058 12 1 0 -0.801160 -1.536733 1.633954 13 1 0 -0.770560 -2.332927 0.049612 14 6 0 -0.512315 1.679229 0.170875 15 1 0 -0.330751 2.516460 0.878349 16 1 0 -0.743286 2.090746 -0.835967 17 8 0 -1.707731 1.098849 0.691113 18 16 0 -2.201790 -0.385640 0.059484 19 8 0 -2.225060 -0.319544 -1.402805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487957 0.7369262 0.6155984 ********************************************************************** 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 -1.10358 -1.06586 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86110 -0.81017 -0.78517 -0.70602 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02678 0.04948 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21089 0.21698 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23402 0.26680 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06586 -1.00319 -0.98080 1 1 C 1S 0.13473 0.37699 0.08376 -0.08719 -0.40041 2 1PX -0.04685 0.08872 -0.12518 -0.08308 0.03697 3 1PY -0.02768 -0.06021 0.06366 -0.18458 -0.07269 4 1PZ 0.00421 -0.00774 0.01762 0.03350 0.00506 5 2 C 1S 0.15948 0.36006 -0.04336 0.37757 -0.14117 6 1PX -0.05298 0.10718 -0.06753 -0.08009 0.09557 7 1PY 0.01736 0.05702 0.05005 -0.14388 -0.13093 8 1PZ -0.00121 -0.01814 0.01158 0.03332 -0.00317 9 3 C 1S 0.05637 0.33988 -0.14659 0.22396 0.23056 10 1PX -0.02784 0.00075 -0.02543 -0.14495 0.14620 11 1PY 0.02135 0.12818 -0.03652 -0.00811 0.01163 12 1PZ 0.00120 -0.01065 0.00838 0.02599 -0.02454 13 4 C 1S 0.02549 0.32913 -0.16876 -0.08299 0.39495 14 1PX -0.01644 -0.10606 0.03765 -0.05667 -0.02482 15 1PY 0.00578 0.07177 -0.02728 -0.10688 0.01224 16 1PZ 0.00192 0.01120 -0.00360 0.01929 0.00331 17 5 C 1S 0.02332 0.32999 -0.15141 -0.27936 0.21828 18 1PX -0.01519 -0.11703 0.02941 0.05481 0.04723 19 1PY -0.00478 -0.05080 0.03495 -0.03730 -0.14179 20 1PZ 0.00272 0.02394 -0.00790 -0.00546 0.00561 21 6 C 1S 0.04277 0.35050 -0.06854 -0.31488 -0.17512 22 1PX -0.02222 -0.02268 -0.05801 -0.03067 0.18253 23 1PY -0.01752 -0.12442 0.04709 0.02035 -0.03980 24 1PZ 0.00426 0.01580 0.00582 0.00340 -0.02527 25 7 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09268 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03069 0.16652 27 9 H 1S 0.00438 0.09408 -0.04934 -0.11145 0.08988 28 10 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09341 29 11 C 1S 0.22079 0.08679 -0.01497 0.45335 -0.10466 30 1PX -0.04336 0.08734 0.00318 0.09111 -0.03335 31 1PY 0.07358 0.02218 0.02650 0.01802 -0.02465 32 1PZ -0.04488 0.00091 0.02278 -0.00234 0.01043 33 12 H 1S 0.07419 0.03835 0.00244 0.19828 -0.03811 34 13 H 1S 0.08060 0.03206 -0.02510 0.19624 -0.03728 35 14 C 1S 0.15973 0.14899 0.36706 -0.17348 -0.25620 36 1PX -0.05354 0.05716 -0.13882 -0.00998 -0.20523 37 1PY -0.07904 -0.04149 -0.08327 -0.02404 -0.00149 38 1PZ 0.00713 0.00312 0.06318 0.00166 0.04560 39 15 H 1S 0.04351 0.05952 0.13819 -0.08634 -0.11714 40 16 H 1S 0.06366 0.05325 0.13145 -0.08102 -0.11107 41 17 O 1S 0.31771 0.03116 0.63201 -0.07068 0.41979 42 1PX 0.04867 0.05274 0.17332 -0.04229 -0.06533 43 1PY -0.10248 0.02505 0.02512 -0.06980 -0.07063 44 1PZ -0.11080 0.00210 -0.09449 0.03232 -0.02647 45 18 S 1S 0.57492 -0.13886 -0.09911 0.05087 0.06384 46 1PX 0.13588 0.02083 0.06349 0.10844 -0.00649 47 1PY 0.07359 -0.00670 0.12818 -0.07528 0.11866 48 1PZ -0.20564 0.10464 0.20831 0.14433 0.06379 49 1D 0 0.05186 -0.02764 -0.05177 -0.03490 -0.00943 50 1D+1 0.01470 -0.00181 0.00189 0.00674 0.00253 51 1D-1 0.00302 -0.00014 0.01001 0.00014 0.01584 52 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 53 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 54 19 O 1S 0.47690 -0.21009 -0.35811 -0.24808 -0.06454 55 1PX 0.03148 0.00184 0.00815 0.01974 -0.00555 56 1PY -0.00249 0.00489 0.03213 -0.01377 0.02038 57 1PZ 0.27575 -0.09665 -0.13305 -0.05798 -0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86110 -0.81017 -0.78517 -0.70602 1 1 C 1S 0.03918 -0.16137 0.23350 -0.15114 0.17300 2 1PX -0.12423 -0.18608 -0.04463 0.16048 0.14679 3 1PY -0.01203 0.16713 0.06176 0.30383 0.07635 4 1PZ 0.02029 0.01274 -0.01568 -0.05691 0.00951 5 2 C 1S 0.09528 -0.20250 -0.15175 -0.24694 -0.13560 6 1PX 0.15674 -0.17952 0.01737 0.10856 -0.12450 7 1PY -0.02417 -0.10228 0.20905 -0.26040 0.11076 8 1PZ -0.02598 0.03986 -0.03575 0.00276 0.04652 9 3 C 1S 0.35183 -0.09072 -0.01102 0.33028 -0.15376 10 1PX 0.04392 0.14604 0.23192 0.05515 0.21928 11 1PY 0.00382 -0.06533 0.01924 -0.17909 -0.00443 12 1PZ -0.00776 -0.01799 -0.04313 0.00650 -0.02357 13 4 C 1S 0.15419 0.27747 0.24157 -0.07832 0.20993 14 1PX -0.10784 0.12868 0.00812 -0.17038 0.08497 15 1PY -0.17450 0.04816 -0.11580 -0.22930 -0.11951 16 1PZ 0.03355 -0.02525 0.00833 0.04832 0.00197 17 5 C 1S -0.30390 0.20409 -0.20004 -0.18943 -0.19941 18 1PX 0.04541 0.12796 0.01357 -0.14628 -0.07449 19 1PY -0.14222 -0.12144 -0.18581 0.18251 -0.14804 20 1PZ 0.00550 -0.00977 0.01324 0.00667 0.03110 21 6 C 1S -0.30936 -0.14319 -0.11098 0.32576 0.10966 22 1PX -0.13406 0.09449 -0.22518 -0.03809 -0.24271 23 1PY 0.01748 0.04454 -0.01643 0.17716 0.00786 24 1PZ 0.01978 -0.02020 0.03309 -0.01079 0.05330 25 7 H 1S 0.15439 -0.00738 -0.02907 0.25350 -0.07617 26 8 H 1S 0.07441 0.17056 0.15006 -0.04166 0.18230 27 9 H 1S -0.14864 0.12896 -0.12968 -0.11665 -0.17520 28 10 H 1S -0.13638 -0.03100 -0.07227 0.25044 0.03924 29 11 C 1S -0.26754 0.31442 -0.13766 0.06775 0.23353 30 1PX 0.10368 -0.08407 -0.19903 -0.10282 -0.03262 31 1PY -0.01937 -0.06453 0.11159 -0.13231 -0.14133 32 1PZ -0.02040 0.02012 -0.01184 0.01816 0.11094 33 12 H 1S -0.13191 0.16040 -0.07203 0.05886 0.19165 34 13 H 1S -0.10366 0.16862 -0.11287 0.10005 0.15514 35 14 C 1S 0.26721 0.36148 0.00297 0.05399 -0.19464 36 1PX -0.02476 0.00765 0.20676 0.02024 0.03679 37 1PY 0.02922 0.09681 -0.06643 0.12567 -0.10102 38 1PZ 0.01281 -0.00903 -0.09352 -0.02362 0.12225 39 15 H 1S 0.12794 0.19475 -0.03860 0.07557 -0.08698 40 16 H 1S 0.11732 0.17851 0.01154 0.06196 -0.18258 41 17 O 1S -0.05560 -0.26161 -0.17260 0.02041 0.22704 42 1PX 0.13419 0.17684 -0.12974 -0.05769 -0.00499 43 1PY 0.18889 0.14540 -0.27956 -0.01291 0.07410 44 1PZ -0.02181 -0.01928 -0.03757 -0.00463 0.16479 45 18 S 1S -0.23115 0.01711 0.36653 0.12650 -0.27005 46 1PX -0.10937 0.07922 0.05866 -0.00422 0.01584 47 1PY 0.00992 -0.18430 0.05604 -0.02319 -0.07828 48 1PZ -0.17822 0.00192 0.13370 0.03988 0.01469 49 1D 0 0.03625 -0.00857 -0.02632 -0.00559 0.00675 50 1D+1 -0.01158 0.00264 0.00681 0.00200 0.00784 51 1D-1 -0.01081 -0.02525 0.01417 0.00081 0.00017 52 1D+2 0.00791 0.02108 -0.01239 -0.00872 0.00270 53 1D-2 0.01015 -0.02358 0.00515 -0.00660 -0.01473 54 19 O 1S 0.29076 -0.06042 -0.34077 -0.09736 0.30251 55 1PX -0.02055 0.02326 0.01832 -0.00439 -0.00852 56 1PY 0.00570 -0.03955 0.01445 -0.01009 -0.03459 57 1PZ 0.00464 -0.00239 0.09481 0.03715 -0.17968 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.06726 0.03192 0.10511 -0.07990 -0.18454 2 1PX 0.19626 -0.14086 0.04729 0.17817 -0.02000 3 1PY -0.12926 -0.14330 0.14386 -0.05231 -0.08527 4 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0.82934 37 1PY 0.00000 0.99118 38 1PZ 0.00000 0.00000 1.10142 39 15 H 1S 0.00000 0.00000 0.00000 0.84479 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85292 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86806 42 1PX 0.00000 1.47861 43 1PY 0.00000 0.00000 1.52045 44 1PZ 0.00000 0.00000 0.00000 1.70516 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83088 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.04359 47 1PY 0.00000 0.76778 48 1PZ 0.00000 0.00000 0.78732 49 1D 0 0.00000 0.00000 0.00000 0.08239 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10893 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.10134 52 1D+2 0.00000 0.02251 53 1D-2 0.00000 0.00000 0.03924 54 19 O 1S 0.00000 0.00000 0.00000 1.88524 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77377 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70564 57 1PZ 0.00000 1.32694 Gross orbital populations: 1 1 1 C 1S 1.10260 2 1PX 0.97857 3 1PY 0.98098 4 1PZ 1.03068 5 2 C 1S 1.07824 6 1PX 0.91968 7 1PY 0.93783 8 1PZ 0.96113 9 3 C 1S 1.10918 10 1PX 0.98328 11 1PY 1.07185 12 1PZ 1.03697 13 4 C 1S 1.10460 14 1PX 1.02897 15 1PY 1.00157 16 1PZ 0.98388 17 5 C 1S 1.10439 18 1PX 1.04547 19 1PY 0.99290 20 1PZ 1.01527 21 6 C 1S 1.10519 22 1PX 0.97017 23 1PY 1.06470 24 1PZ 1.00211 25 7 H 1S 0.84792 26 8 H 1S 0.85440 27 9 H 1S 0.85082 28 10 H 1S 0.85236 29 11 C 1S 1.13370 30 1PX 1.11263 31 1PY 1.16927 32 1PZ 1.19145 33 12 H 1S 0.80515 34 13 H 1S 0.80711 35 14 C 1S 1.09744 36 1PX 0.82934 37 1PY 0.99118 38 1PZ 1.10142 39 15 H 1S 0.84479 40 16 H 1S 0.85292 41 17 O 1S 1.86806 42 1PX 1.47861 43 1PY 1.52045 44 1PZ 1.70516 45 18 S 1S 1.83088 46 1PX 1.04359 47 1PY 0.76778 48 1PZ 0.78732 49 1D 0 0.08239 50 1D+1 0.10893 51 1D-1 0.10134 52 1D+2 0.02251 53 1D-2 0.03924 54 19 O 1S 1.88524 55 1PX 1.77377 56 1PY 1.70564 57 1PZ 1.32694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.092837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119021 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142164 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.847922 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852360 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.807113 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019392 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844789 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572284 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.783986 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691598 Mulliken charges: 1 1 C -0.092837 2 C 0.103114 3 C -0.201276 4 C -0.119021 5 C -0.158027 6 C -0.142164 7 H 0.152078 8 H 0.145598 9 H 0.149182 10 H 0.147640 11 C -0.607050 12 H 0.194849 13 H 0.192887 14 C -0.019392 15 H 0.155211 16 H 0.147075 17 O -0.572284 18 S 1.216014 19 O -0.691598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092837 2 C 0.103114 3 C -0.049198 4 C 0.026577 5 C -0.008845 6 C 0.005476 11 C -0.219314 14 C 0.282895 17 O -0.572284 18 S 1.216014 19 O -0.691598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9221 Z= 2.6680 Tot= 3.1700 N-N= 3.431222629026D+02 E-N=-6.145749799574D+02 KE=-3.440794725339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164601 -0.938728 2 O -1.103581 -1.088998 3 O -1.065858 -0.917355 4 O -1.003185 -0.996253 5 O -0.980804 -0.942787 6 O -0.920416 -0.884432 7 O -0.861096 -0.837752 8 O -0.810169 -0.726964 9 O -0.785171 -0.775395 10 O -0.706023 -0.673626 11 O -0.649449 -0.581823 12 O -0.616408 -0.549639 13 O -0.590189 -0.545532 14 O -0.587719 -0.554544 15 O -0.572374 -0.572014 16 O -0.545478 -0.494912 17 O -0.535336 -0.463289 18 O -0.526539 -0.505357 19 O -0.515147 -0.451814 20 O -0.487799 -0.437002 21 O -0.474608 -0.430514 22 O -0.468027 -0.415013 23 O -0.450892 -0.407743 24 O -0.445686 -0.378192 25 O -0.409660 -0.292072 26 O -0.396679 -0.290073 27 O -0.359018 -0.392918 28 O -0.348015 -0.387012 29 O -0.328882 -0.272222 30 V 0.004047 -0.286042 31 V 0.005499 -0.279942 32 V 0.010279 -0.112246 33 V 0.026780 -0.144369 34 V 0.049477 -0.127071 35 V 0.090081 -0.244025 36 V 0.111637 -0.130444 37 V 0.123298 -0.211529 38 V 0.137211 -0.203359 39 V 0.161650 -0.226213 40 V 0.170555 -0.208465 41 V 0.174440 -0.172406 42 V 0.178265 -0.223262 43 V 0.180083 -0.226068 44 V 0.185539 -0.201765 45 V 0.192958 -0.249441 46 V 0.200421 -0.249370 47 V 0.202220 -0.237309 48 V 0.206781 -0.196758 49 V 0.209264 -0.238042 50 V 0.210886 -0.180303 51 V 0.216976 -0.144339 52 V 0.220322 -0.229987 53 V 0.222540 -0.228566 54 V 0.226302 -0.190821 55 V 0.228786 -0.122955 56 V 0.234024 -0.106257 57 V 0.266798 -0.032229 Total kinetic energy from orbitals=-3.440794725339D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-5.3679452551,0.6434577114,0.022 8746686|C,-3.9632828572,0.6281560775,0.0062823035|C,-3.2626833754,1.85 02839613,-0.009280996|C,-3.9457715761,3.0647341799,-0.0084172737|C,-5. 3455119248,3.0781340603,0.0082602079|C,-6.0477951986,1.8745042125,0.02 16655961|H,-2.1739648612,1.8464609756,-0.0250599709|H,-3.3919802936,4. 0020754178,-0.0226819474|H,-5.8826908596,4.0245910499,0.0082499535|H,- 7.1375102355,1.8890189598,0.0291534892|C,-3.1667481144,-0.6313871803,0 .0303284514|H,-2.8465376588,-0.8501499959,1.0699273082|H,-2.2371284618 ,-0.5235485984,-0.5631537798|C,-6.218367896,-0.598445772,0.0051025956| H,-6.9801701333,-0.5892119342,0.8138138747|H,-6.7256962756,-0.70902783 26,-0.9781645715|O,-5.5110442084,-1.809001062,0.2711023012|S,-4.079655 3893,-2.0873016982,-0.5776807597|O,-4.3083920352,-1.8988431226,-2.0113 34171||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=9.446e-00 9|RMSF=2.727e-005|Dipole=0.4432107,0.4322516,1.0826832|PG=C01 [X(C8H8O 2S1)]||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. Job cpu time: 0 days 0 hours 0 minutes 50.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 12:11:45 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.3679452551,0.6434577114,0.0228746686 C,0,-3.9632828572,0.6281560775,0.0062823035 C,0,-3.2626833754,1.8502839613,-0.009280996 C,0,-3.9457715761,3.0647341799,-0.0084172737 C,0,-5.3455119248,3.0781340603,0.0082602079 C,0,-6.0477951986,1.8745042125,0.0216655961 H,0,-2.1739648612,1.8464609756,-0.0250599709 H,0,-3.3919802936,4.0020754178,-0.0226819474 H,0,-5.8826908596,4.0245910499,0.0082499535 H,0,-7.1375102355,1.8890189598,0.0291534892 C,0,-3.1667481144,-0.6313871803,0.0303284514 H,0,-2.8465376588,-0.8501499959,1.0699273082 H,0,-2.2371284618,-0.5235485984,-0.5631537798 C,0,-6.218367896,-0.598445772,0.0051025956 H,0,-6.9801701333,-0.5892119342,0.8138138747 H,0,-6.7256962756,-0.7090278326,-0.9781645715 O,0,-5.5110442084,-1.809001062,0.2711023012 S,0,-4.0796553893,-2.0873016982,-0.5776807597 O,0,-4.3083920352,-1.8988431226,-2.011334171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5053 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.4905 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3934 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3999 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0888 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0898 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.1082 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.8228 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1119 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.4271 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(18,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.531 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.7632 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 116.6852 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.2043 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.9129 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 117.8725 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.8171 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.628 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 119.5547 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.9029 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 120.0652 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0317 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7176 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.124 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1583 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8268 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.6718 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5013 calculate D2E/DX2 analytically ! ! A19 A(2,11,12) 109.6306 calculate D2E/DX2 analytically ! ! A20 A(2,11,13) 110.9429 calculate D2E/DX2 analytically ! ! A21 A(2,11,18) 113.699 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.1929 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 107.4319 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 108.6153 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 111.834 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 110.5028 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 114.6856 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 109.3682 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 102.194 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 107.8548 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 117.8166 calculate D2E/DX2 analytically ! ! A32 A(11,18,17) 97.2001 calculate D2E/DX2 analytically ! ! A33 A(11,18,19) 107.5822 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 109.8074 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0931 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 178.9006 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 178.3868 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -2.8057 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1932 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.6755 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) -178.6057 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,10) 1.263 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 129.1825 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -108.7275 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,17) 13.4231 calculate D2E/DX2 analytically ! ! D12 D(6,1,14,15) -52.4791 calculate D2E/DX2 analytically ! ! D13 D(6,1,14,16) 69.6109 calculate D2E/DX2 analytically ! ! D14 D(6,1,14,17) -168.2385 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -0.0025 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,7) -179.8262 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,4) -178.87 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,7) 1.3062 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) -97.0529 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) 145.9764 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,18) 23.2066 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) 81.7696 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) -35.2011 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,18) -157.9709 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.0088 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,8) -179.8703 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,5) 179.8326 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,8) -0.0465 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.1066 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) -179.9549 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) 179.7725 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.0758 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1998 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) -179.6691 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) -179.9519 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) 0.1792 calculate D2E/DX2 analytically ! ! D37 D(2,11,18,17) -45.6509 calculate D2E/DX2 analytically ! ! D38 D(2,11,18,19) 67.8224 calculate D2E/DX2 analytically ! ! D39 D(12,11,18,17) 75.8413 calculate D2E/DX2 analytically ! ! D40 D(12,11,18,19) -170.6854 calculate D2E/DX2 analytically ! ! D41 D(13,11,18,17) -169.69 calculate D2E/DX2 analytically ! ! D42 D(13,11,18,19) -56.2167 calculate D2E/DX2 analytically ! ! D43 D(1,14,17,18) -48.5321 calculate D2E/DX2 analytically ! ! D44 D(15,14,17,18) -169.7372 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,18) 75.0444 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 60.9845 calculate D2E/DX2 analytically ! ! D47 D(14,17,18,19) -50.677 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 -5.367945 0.643458 0.022875 2 6 0 -3.963283 0.628156 0.006282 3 6 0 -3.262683 1.850284 -0.009281 4 6 0 -3.945772 3.064734 -0.008417 5 6 0 -5.345512 3.078134 0.008260 6 6 0 -6.047795 1.874504 0.021666 7 1 0 -2.173965 1.846461 -0.025060 8 1 0 -3.391980 4.002075 -0.022682 9 1 0 -5.882691 4.024591 0.008250 10 1 0 -7.137510 1.889019 0.029153 11 6 0 -3.166748 -0.631387 0.030328 12 1 0 -2.846538 -0.850150 1.069927 13 1 0 -2.237128 -0.523549 -0.563154 14 6 0 -6.218368 -0.598446 0.005103 15 1 0 -6.980170 -0.589212 0.813814 16 1 0 -6.725696 -0.709028 -0.978165 17 8 0 -5.511044 -1.809001 0.271102 18 16 0 -4.079655 -2.087302 -0.577681 19 8 0 -4.308392 -1.898843 -2.011334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404844 0.000000 3 C 2.426848 1.408786 0.000000 4 C 2.808227 2.436685 1.393377 0.000000 5 C 2.434824 2.812997 2.417871 1.399904 0.000000 6 C 1.406298 2.428747 2.785389 2.415793 1.393595 7 H 3.413360 2.164927 1.088840 2.150294 3.402476 8 H 3.897028 3.422069 2.155714 1.088805 2.161229 9 H 3.420123 3.901269 3.404755 2.161772 1.088275 10 H 2.163983 3.415555 3.875211 3.401605 2.150742 11 C 2.543728 1.490468 2.483841 3.777525 4.302098 12 H 3.112022 2.136317 2.937722 4.206835 4.775293 13 H 3.392248 2.151811 2.644545 4.012850 4.791730 14 C 1.505277 2.567092 3.838301 4.310889 3.778773 15 H 2.178148 3.351970 4.521983 4.820266 4.095174 16 H 2.162125 3.223061 4.413759 4.786405 4.149764 17 O 2.469139 2.899212 4.303964 5.126549 4.896997 18 S 3.078539 2.779976 4.061416 5.185119 5.350462 19 O 3.424026 3.252015 4.376948 5.364725 5.470346 6 7 8 9 10 6 C 0.000000 7 H 3.874214 0.000000 8 H 3.403216 2.475932 0.000000 9 H 2.156458 4.301164 2.491004 0.000000 10 H 1.089837 4.964024 4.300778 2.477030 0.000000 11 C 3.818376 2.669910 4.639236 5.390266 4.703127 12 H 4.332510 2.987149 5.003538 5.840247 5.196028 13 H 4.540248 2.431148 4.701815 5.856808 5.494092 14 C 2.478881 4.726063 5.399448 4.635209 2.651958 15 H 2.750767 5.453056 5.886829 4.810465 2.604242 16 H 2.851990 5.306335 5.849881 4.908240 2.816758 17 O 3.730755 4.958449 6.192362 5.851325 4.047133 18 S 4.464157 4.405852 6.153165 6.399178 5.052707 19 O 4.625663 4.746406 6.294076 6.453232 5.149311 11 12 13 14 15 11 C 0.000000 12 H 1.109575 0.000000 13 H 1.108171 1.773415 0.000000 14 C 3.051902 3.544918 4.022287 0.000000 15 H 3.893304 4.149771 4.939311 1.111054 0.000000 16 H 3.699892 4.388903 4.511527 1.111946 1.813918 17 O 2.634477 2.942297 3.614816 1.427062 1.985133 18 S 1.822844 2.401195 2.416700 2.670285 3.548734 19 O 2.660485 3.568045 2.877289 3.066767 4.103047 16 17 18 19 16 H 0.000000 17 O 2.060580 0.000000 18 S 3.010242 1.687234 0.000000 19 O 2.885561 2.581465 1.463967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662821 0.741192 0.100169 2 6 0 0.559182 -0.652395 0.244255 3 6 0 1.718804 -1.443706 0.126858 4 6 0 2.958100 -0.860464 -0.129022 5 6 0 3.059576 0.528398 -0.272188 6 6 0 1.917959 1.319722 -0.159841 7 1 0 1.645946 -2.524761 0.234478 8 1 0 3.846132 -1.483931 -0.219498 9 1 0 4.025585 0.987654 -0.472819 10 1 0 2.000129 2.400091 -0.277302 11 6 0 -0.727639 -1.342107 0.544058 12 1 0 -0.801160 -1.536733 1.633954 13 1 0 -0.770560 -2.332927 0.049612 14 6 0 -0.512315 1.679229 0.170875 15 1 0 -0.330751 2.516460 0.878349 16 1 0 -0.743286 2.090746 -0.835967 17 8 0 -1.707731 1.098849 0.691113 18 16 0 -2.201790 -0.385640 0.059484 19 8 0 -2.225060 -0.319544 -1.402805 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487957 0.7369262 0.6155984 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.252550559739 1.400649995693 0.189292358875 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 1.056701399936 -1.232847447546 0.461574507210 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 3.248069631536 -2.728208438991 0.239727447263 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 5.589999228433 -1.626041591932 -0.243816643572 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 5.781760936407 0.998526653905 -0.514361540716 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 3.624417059734 2.493913291958 -0.302055630950 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 3.110387455711 -4.771107592957 0.443098344945 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 7.268136327913 -2.804222303332 -0.414791110510 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 7.607253436359 1.866394825782 -0.893497679236 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 H10 Shell 10 S 6 bf 28 - 28 3.779696652995 4.535514264655 -0.524024809424 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 C11 Shell 11 SP 6 bf 29 - 32 -1.375038678123 -2.536215327998 1.028121240851 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 33 - 33 -1.513972322077 -2.904004595438 3.087726166980 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 34 - 34 -1.456148246895 -4.408593068651 0.093752953864 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 C14 Shell 14 SP 6 bf 35 - 38 -0.968135622888 3.173283283296 0.322906564712 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 H15 Shell 15 S 6 bf 39 - 39 -0.625029316728 4.755421015751 1.659839678644 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 H16 Shell 16 S 6 bf 40 - 40 -1.404606495455 3.950937386865 -1.579749583824 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 O17 Shell 17 SP 6 bf 41 - 44 -3.227143024253 2.076523119687 1.306014086742 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 S18 Shell 18 SPD 6 bf 45 - 53 -4.160780209057 -0.728754905171 0.112408694382 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 O19 Shell 19 SP 6 bf 54 - 57 -4.204754630192 -0.603851114716 -2.650916948441 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 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 343.1222629026 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Exo_diels\initialoptproduct.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) = -0.780082189914E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-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=2.39D-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=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-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=2.08D-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 -1.10358 -1.06586 -1.00319 -0.98080 Alpha occ. eigenvalues -- -0.92042 -0.86110 -0.81017 -0.78517 -0.70602 Alpha occ. eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52654 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01028 0.02678 0.04948 Alpha virt. eigenvalues -- 0.09008 0.11164 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17827 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20678 0.20926 Alpha virt. eigenvalues -- 0.21089 0.21698 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22879 0.23402 0.26680 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06586 -1.00319 -0.98080 1 1 C 1S 0.13473 0.37699 0.08376 -0.08719 -0.40041 2 1PX -0.04685 0.08872 -0.12518 -0.08308 0.03697 3 1PY -0.02768 -0.06021 0.06366 -0.18458 -0.07269 4 1PZ 0.00421 -0.00774 0.01762 0.03350 0.00506 5 2 C 1S 0.15948 0.36006 -0.04336 0.37757 -0.14117 6 1PX -0.05298 0.10718 -0.06753 -0.08009 0.09557 7 1PY 0.01736 0.05702 0.05005 -0.14388 -0.13093 8 1PZ -0.00121 -0.01814 0.01158 0.03332 -0.00317 9 3 C 1S 0.05637 0.33988 -0.14659 0.22396 0.23056 10 1PX -0.02784 0.00075 -0.02543 -0.14495 0.14620 11 1PY 0.02135 0.12818 -0.03652 -0.00811 0.01163 12 1PZ 0.00120 -0.01065 0.00838 0.02599 -0.02454 13 4 C 1S 0.02549 0.32913 -0.16876 -0.08299 0.39495 14 1PX -0.01644 -0.10606 0.03765 -0.05667 -0.02482 15 1PY 0.00578 0.07177 -0.02728 -0.10688 0.01224 16 1PZ 0.00192 0.01120 -0.00360 0.01929 0.00331 17 5 C 1S 0.02332 0.32999 -0.15141 -0.27936 0.21828 18 1PX -0.01519 -0.11703 0.02941 0.05481 0.04723 19 1PY -0.00478 -0.05080 0.03495 -0.03730 -0.14179 20 1PZ 0.00272 0.02394 -0.00790 -0.00546 0.00561 21 6 C 1S 0.04277 0.35050 -0.06854 -0.31488 -0.17512 22 1PX -0.02222 -0.02268 -0.05801 -0.03067 0.18253 23 1PY -0.01752 -0.12442 0.04709 0.02035 -0.03980 24 1PZ 0.00426 0.01580 0.00582 0.00340 -0.02527 25 7 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09268 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03069 0.16652 27 9 H 1S 0.00438 0.09408 -0.04934 -0.11145 0.08988 28 10 H 1S 0.01292 0.10546 -0.00935 -0.13637 -0.09341 29 11 C 1S 0.22079 0.08679 -0.01497 0.45335 -0.10466 30 1PX -0.04336 0.08734 0.00318 0.09111 -0.03335 31 1PY 0.07358 0.02218 0.02650 0.01802 -0.02465 32 1PZ -0.04488 0.00091 0.02278 -0.00234 0.01043 33 12 H 1S 0.07419 0.03835 0.00244 0.19828 -0.03811 34 13 H 1S 0.08060 0.03206 -0.02510 0.19624 -0.03728 35 14 C 1S 0.15973 0.14899 0.36706 -0.17348 -0.25620 36 1PX -0.05354 0.05716 -0.13882 -0.00998 -0.20523 37 1PY -0.07904 -0.04149 -0.08327 -0.02404 -0.00149 38 1PZ 0.00713 0.00312 0.06318 0.00166 0.04560 39 15 H 1S 0.04351 0.05952 0.13819 -0.08634 -0.11714 40 16 H 1S 0.06366 0.05325 0.13145 -0.08102 -0.11107 41 17 O 1S 0.31771 0.03116 0.63201 -0.07068 0.41979 42 1PX 0.04867 0.05274 0.17332 -0.04229 -0.06533 43 1PY -0.10248 0.02505 0.02512 -0.06980 -0.07063 44 1PZ -0.11080 0.00210 -0.09449 0.03232 -0.02647 45 18 S 1S 0.57492 -0.13886 -0.09911 0.05087 0.06384 46 1PX 0.13588 0.02083 0.06349 0.10844 -0.00649 47 1PY 0.07359 -0.00670 0.12818 -0.07528 0.11866 48 1PZ -0.20564 0.10464 0.20831 0.14433 0.06379 49 1D 0 0.05186 -0.02764 -0.05177 -0.03490 -0.00943 50 1D+1 0.01470 -0.00181 0.00189 0.00674 0.00253 51 1D-1 0.00302 -0.00014 0.01001 0.00014 0.01584 52 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 53 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 54 19 O 1S 0.47690 -0.21009 -0.35811 -0.24808 -0.06454 55 1PX 0.03148 0.00184 0.00815 0.01974 -0.00555 56 1PY -0.00249 0.00489 0.03213 -0.01377 0.02038 57 1PZ 0.27575 -0.09665 -0.13305 -0.05798 -0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92042 -0.86110 -0.81017 -0.78517 -0.70602 1 1 C 1S 0.03918 -0.16137 0.23350 -0.15114 0.17300 2 1PX -0.12423 -0.18608 -0.04463 0.16048 0.14679 3 1PY -0.01203 0.16713 0.06176 0.30383 0.07635 4 1PZ 0.02029 0.01274 -0.01568 -0.05691 0.00951 5 2 C 1S 0.09528 -0.20250 -0.15175 -0.24694 -0.13560 6 1PX 0.15674 -0.17952 0.01737 0.10856 -0.12450 7 1PY -0.02417 -0.10228 0.20905 -0.26040 0.11076 8 1PZ -0.02598 0.03986 -0.03575 0.00276 0.04652 9 3 C 1S 0.35183 -0.09072 -0.01102 0.33028 -0.15376 10 1PX 0.04392 0.14604 0.23192 0.05515 0.21928 11 1PY 0.00382 -0.06533 0.01924 -0.17909 -0.00443 12 1PZ -0.00776 -0.01799 -0.04313 0.00650 -0.02357 13 4 C 1S 0.15419 0.27747 0.24157 -0.07832 0.20993 14 1PX -0.10784 0.12868 0.00812 -0.17038 0.08497 15 1PY -0.17450 0.04816 -0.11580 -0.22930 -0.11951 16 1PZ 0.03355 -0.02525 0.00833 0.04832 0.00197 17 5 C 1S -0.30390 0.20409 -0.20004 -0.18943 -0.19941 18 1PX 0.04541 0.12796 0.01357 -0.14628 -0.07449 19 1PY -0.14222 -0.12144 -0.18581 0.18251 -0.14804 20 1PZ 0.00550 -0.00977 0.01324 0.00667 0.03110 21 6 C 1S -0.30936 -0.14319 -0.11098 0.32576 0.10966 22 1PX -0.13406 0.09449 -0.22518 -0.03809 -0.24271 23 1PY 0.01748 0.04454 -0.01643 0.17716 0.00786 24 1PZ 0.01978 -0.02020 0.03309 -0.01079 0.05330 25 7 H 1S 0.15439 -0.00738 -0.02907 0.25350 -0.07617 26 8 H 1S 0.07441 0.17056 0.15006 -0.04166 0.18230 27 9 H 1S -0.14864 0.12896 -0.12968 -0.11665 -0.17520 28 10 H 1S -0.13638 -0.03100 -0.07227 0.25044 0.03924 29 11 C 1S -0.26754 0.31442 -0.13766 0.06775 0.23353 30 1PX 0.10368 -0.08407 -0.19903 -0.10282 -0.03262 31 1PY -0.01937 -0.06453 0.11159 -0.13231 -0.14133 32 1PZ -0.02040 0.02012 -0.01184 0.01816 0.11094 33 12 H 1S -0.13191 0.16040 -0.07203 0.05886 0.19165 34 13 H 1S -0.10366 0.16862 -0.11287 0.10005 0.15514 35 14 C 1S 0.26721 0.36148 0.00297 0.05399 -0.19464 36 1PX -0.02476 0.00765 0.20676 0.02024 0.03679 37 1PY 0.02922 0.09681 -0.06643 0.12567 -0.10102 38 1PZ 0.01281 -0.00903 -0.09352 -0.02362 0.12225 39 15 H 1S 0.12794 0.19475 -0.03860 0.07557 -0.08698 40 16 H 1S 0.11732 0.17851 0.01154 0.06196 -0.18258 41 17 O 1S -0.05560 -0.26161 -0.17260 0.02041 0.22704 42 1PX 0.13419 0.17684 -0.12974 -0.05769 -0.00499 43 1PY 0.18889 0.14540 -0.27956 -0.01291 0.07410 44 1PZ -0.02181 -0.01928 -0.03757 -0.00463 0.16479 45 18 S 1S -0.23115 0.01711 0.36653 0.12650 -0.27005 46 1PX -0.10937 0.07922 0.05866 -0.00422 0.01584 47 1PY 0.00992 -0.18430 0.05604 -0.02319 -0.07828 48 1PZ -0.17822 0.00192 0.13370 0.03988 0.01469 49 1D 0 0.03625 -0.00857 -0.02632 -0.00559 0.00675 50 1D+1 -0.01158 0.00264 0.00681 0.00200 0.00784 51 1D-1 -0.01081 -0.02525 0.01417 0.00081 0.00017 52 1D+2 0.00791 0.02108 -0.01239 -0.00872 0.00270 53 1D-2 0.01015 -0.02358 0.00515 -0.00660 -0.01473 54 19 O 1S 0.29076 -0.06042 -0.34077 -0.09736 0.30251 55 1PX -0.02055 0.02326 0.01832 -0.00439 -0.00852 56 1PY 0.00570 -0.03955 0.01445 -0.01009 -0.03459 57 1PZ 0.00464 -0.00239 0.09481 0.03715 -0.17968 11 12 13 14 15 O O O O O Eigenvalues -- -0.64945 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.06726 0.03192 0.10511 -0.07990 -0.18454 2 1PX 0.19626 -0.14086 0.04729 0.17817 -0.02000 3 1PY -0.12926 -0.14330 0.14386 -0.05231 -0.08527 4 1PZ 0.01034 0.09701 0.15942 -0.07045 0.18032 5 2 C 1S -0.07659 0.01900 -0.00094 0.19541 0.12558 6 1PX 0.18173 -0.12671 0.15685 -0.07420 -0.06242 7 1PY 0.09919 0.17467 -0.06634 -0.10963 0.01106 8 1PZ -0.04990 -0.00058 0.07478 -0.06740 0.22013 9 3 C 1S -0.03039 0.06280 0.06245 -0.15438 -0.05215 10 1PX 0.06120 0.15247 -0.19212 -0.13899 0.11598 11 1PY 0.23943 -0.17709 -0.07164 0.09951 0.23144 12 1PZ -0.03572 -0.01030 0.08640 -0.03099 0.07358 13 4 C 1S -0.03272 -0.00293 -0.07400 0.14149 0.09306 14 1PX -0.24327 0.02478 0.11888 0.30342 -0.07659 15 1PY 0.12535 -0.26030 0.12045 -0.07651 -0.06939 16 1PZ 0.02826 0.02174 0.00241 -0.06596 0.08574 17 5 C 1S -0.05382 -0.01535 0.08242 -0.14409 -0.08705 18 1PX -0.27349 0.04998 0.25853 0.05974 -0.13668 19 1PY -0.09285 0.24806 -0.06081 -0.10834 0.02866 20 1PZ 0.05768 -0.02033 0.00891 -0.01679 0.07902 21 6 C 1S -0.01008 0.07910 -0.10532 0.12575 0.06177 22 1PX 0.00886 0.17097 -0.15426 -0.14260 0.17824 23 1PY -0.24559 0.15302 -0.00249 0.21842 0.17689 24 1PZ 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0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 0.82934 37 1PY 0.00000 0.99118 38 1PZ 0.00000 0.00000 1.10142 39 15 H 1S 0.00000 0.00000 0.00000 0.84479 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.85292 41 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 O 1S 1.86806 42 1PX 0.00000 1.47861 43 1PY 0.00000 0.00000 1.52045 44 1PZ 0.00000 0.00000 0.00000 1.70516 45 18 S 1S 0.00000 0.00000 0.00000 0.00000 1.83088 46 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PX 1.04359 47 1PY 0.00000 0.76778 48 1PZ 0.00000 0.00000 0.78732 49 1D 0 0.00000 0.00000 0.00000 0.08239 50 1D+1 0.00000 0.00000 0.00000 0.00000 0.10893 51 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-1 0.10134 52 1D+2 0.00000 0.02251 53 1D-2 0.00000 0.00000 0.03924 54 19 O 1S 0.00000 0.00000 0.00000 1.88524 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77377 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70564 57 1PZ 0.00000 1.32694 Gross orbital populations: 1 1 1 C 1S 1.10260 2 1PX 0.97857 3 1PY 0.98098 4 1PZ 1.03068 5 2 C 1S 1.07824 6 1PX 0.91968 7 1PY 0.93783 8 1PZ 0.96113 9 3 C 1S 1.10918 10 1PX 0.98328 11 1PY 1.07185 12 1PZ 1.03697 13 4 C 1S 1.10460 14 1PX 1.02897 15 1PY 1.00157 16 1PZ 0.98388 17 5 C 1S 1.10439 18 1PX 1.04547 19 1PY 0.99290 20 1PZ 1.01527 21 6 C 1S 1.10519 22 1PX 0.97017 23 1PY 1.06470 24 1PZ 1.00211 25 7 H 1S 0.84792 26 8 H 1S 0.85440 27 9 H 1S 0.85082 28 10 H 1S 0.85236 29 11 C 1S 1.13370 30 1PX 1.11263 31 1PY 1.16927 32 1PZ 1.19145 33 12 H 1S 0.80515 34 13 H 1S 0.80711 35 14 C 1S 1.09744 36 1PX 0.82934 37 1PY 0.99118 38 1PZ 1.10142 39 15 H 1S 0.84479 40 16 H 1S 0.85292 41 17 O 1S 1.86806 42 1PX 1.47861 43 1PY 1.52045 44 1PZ 1.70516 45 18 S 1S 1.83088 46 1PX 1.04359 47 1PY 0.76778 48 1PZ 0.78732 49 1D 0 0.08239 50 1D+1 0.10893 51 1D-1 0.10134 52 1D+2 0.02251 53 1D-2 0.03924 54 19 O 1S 1.88524 55 1PX 1.77377 56 1PY 1.70564 57 1PZ 1.32694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.092837 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.896886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.201276 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.119021 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.158027 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142163 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 0.847922 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854402 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850818 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852360 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.607050 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.807113 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.019392 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.844789 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.852925 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.572284 0.000000 18 S 0.000000 0.000000 0.000000 0.000000 0.000000 4.783986 19 O 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 O 0.000000 18 S 0.000000 19 O 6.691598 Mulliken charges: 1 1 C -0.092837 2 C 0.103114 3 C -0.201276 4 C -0.119021 5 C -0.158027 6 C -0.142163 7 H 0.152078 8 H 0.145598 9 H 0.149182 10 H 0.147640 11 C -0.607050 12 H 0.194849 13 H 0.192887 14 C -0.019392 15 H 0.155211 16 H 0.147075 17 O -0.572284 18 S 1.216014 19 O -0.691598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.092837 2 C 0.103114 3 C -0.049198 4 C 0.026577 5 C -0.008845 6 C 0.005476 11 C -0.219315 14 C 0.282895 17 O -0.572284 18 S 1.216014 19 O -0.691598 APT charges: 1 1 C -0.109809 2 C 0.192452 3 C -0.242764 4 C -0.133442 5 C -0.241863 6 C -0.124424 7 H 0.178517 8 H 0.180704 9 H 0.188372 10 H 0.170480 11 C -0.813941 12 H 0.200792 13 H 0.217872 14 C 0.083941 15 H 0.131683 16 H 0.113341 17 O -0.781222 18 S 1.564539 19 O -0.775216 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.109809 2 C 0.192452 3 C -0.064248 4 C 0.047262 5 C -0.053490 6 C 0.046055 11 C -0.395277 14 C 0.328965 17 O -0.781222 18 S 1.564539 19 O -0.775216 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4425 Y= -0.9221 Z= 2.6680 Tot= 3.1700 N-N= 3.431222629026D+02 E-N=-6.145749799558D+02 KE=-3.440794725357D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164601 -0.938728 2 O -1.103581 -1.088998 3 O -1.065858 -0.917354 4 O -1.003185 -0.996253 5 O -0.980804 -0.942787 6 O -0.920416 -0.884432 7 O -0.861096 -0.837752 8 O -0.810169 -0.726964 9 O -0.785171 -0.775395 10 O -0.706023 -0.673626 11 O -0.649449 -0.581823 12 O -0.616408 -0.549639 13 O -0.590189 -0.545532 14 O -0.587719 -0.554544 15 O -0.572374 -0.572014 16 O -0.545478 -0.494912 17 O -0.535336 -0.463289 18 O -0.526539 -0.505357 19 O -0.515147 -0.451814 20 O -0.487799 -0.437002 21 O -0.474608 -0.430514 22 O -0.468027 -0.415013 23 O -0.450892 -0.407743 24 O -0.445686 -0.378192 25 O -0.409660 -0.292072 26 O -0.396679 -0.290073 27 O -0.359018 -0.392918 28 O -0.348015 -0.387012 29 O -0.328882 -0.272222 30 V 0.004047 -0.286042 31 V 0.005499 -0.279942 32 V 0.010279 -0.112246 33 V 0.026780 -0.144369 34 V 0.049477 -0.127071 35 V 0.090081 -0.244025 36 V 0.111637 -0.130444 37 V 0.123298 -0.211529 38 V 0.137211 -0.203359 39 V 0.161650 -0.226213 40 V 0.170555 -0.208465 41 V 0.174440 -0.172406 42 V 0.178265 -0.223262 43 V 0.180083 -0.226068 44 V 0.185539 -0.201765 45 V 0.192958 -0.249441 46 V 0.200421 -0.249370 47 V 0.202220 -0.237309 48 V 0.206781 -0.196758 49 V 0.209264 -0.238042 50 V 0.210886 -0.180303 51 V 0.216976 -0.144339 52 V 0.220322 -0.229987 53 V 0.222540 -0.228566 54 V 0.226302 -0.190821 55 V 0.228786 -0.122955 56 V 0.234024 -0.106257 57 V 0.266798 -0.032229 Total kinetic energy from orbitals=-3.440794725357D+01 Exact polarizability: 119.840 -0.593 102.529 -1.174 -0.675 50.091 Approx polarizability: 87.923 0.842 93.851 -2.994 -0.604 44.291 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 --- -2.8069 -1.1220 -0.1893 0.0737 0.4777 0.8028 Low frequencies --- 27.6586 97.1517 141.2374 Diagonal vibrational polarizability: 186.8743868 49.3772939 59.7934952 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 -- 27.6576 97.1517 141.2374 Red. masses -- 4.1139 5.3688 2.9694 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6958 9.0940 11.3877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 2 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 3 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 4 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 5 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 6 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.10 7 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 10 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 11 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 12 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 13 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 14 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 15 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 16 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 17 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 18 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 19 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.5430 254.8605 294.3356 Red. masses -- 3.1026 3.3808 7.3412 Frc consts -- 0.0930 0.1294 0.3747 IR Inten -- 5.3584 3.3131 19.6356 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.18 0.06 0.02 0.00 -0.06 -0.19 0.02 2 6 0.03 0.01 0.18 0.05 0.02 0.02 0.08 -0.19 0.01 3 6 0.04 0.02 0.16 0.03 0.01 0.00 0.16 -0.08 -0.05 4 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 0.11 0.06 0.00 5 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 -0.02 0.07 0.02 6 6 0.03 0.01 0.16 0.06 0.01 -0.01 -0.12 -0.07 -0.01 7 1 0.07 0.03 0.28 0.02 0.01 0.00 0.27 -0.09 -0.12 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 0.19 0.16 0.01 9 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 -0.07 0.19 0.06 10 1 0.04 0.03 0.28 0.07 0.01 -0.02 -0.24 -0.06 -0.05 11 6 0.00 -0.03 -0.04 0.02 0.13 0.16 0.04 -0.08 0.09 12 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 0.04 0.01 0.10 13 1 0.07 0.05 -0.22 0.05 -0.08 0.61 -0.06 -0.11 0.17 14 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 -0.07 0.02 15 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 0.08 -0.23 0.21 16 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 0.29 0.16 0.05 17 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 -0.23 0.18 -0.32 18 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 0.03 -0.03 0.07 19 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 -0.03 0.28 0.09 7 8 9 A A A Frequencies -- 338.9573 393.0174 410.0674 Red. masses -- 5.8803 9.0013 2.4860 Frc consts -- 0.3981 0.8192 0.2463 IR Inten -- 20.3249 26.3142 12.0923 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.21 -0.03 0.12 0.04 0.00 0.05 0.03 0.20 2 6 -0.03 0.22 -0.02 0.09 0.05 -0.13 0.03 0.03 0.18 3 6 -0.15 0.05 0.01 0.13 0.05 0.00 -0.02 0.00 -0.16 4 6 -0.09 -0.14 0.02 0.19 -0.04 0.02 0.02 0.00 0.06 5 6 0.02 -0.14 0.01 0.20 -0.05 -0.11 0.03 0.00 0.03 6 6 0.11 0.02 -0.02 0.20 -0.03 0.02 0.00 -0.01 -0.15 7 1 -0.32 0.06 0.03 0.10 0.06 0.09 -0.09 -0.04 -0.55 8 1 -0.16 -0.24 0.04 0.17 -0.08 0.13 0.02 0.00 0.12 9 1 0.08 -0.26 0.02 0.18 -0.07 -0.24 0.03 -0.01 0.05 10 1 0.28 0.01 -0.05 0.25 -0.03 0.11 -0.06 -0.05 -0.54 11 6 0.10 0.00 -0.05 -0.02 0.20 -0.10 0.00 0.00 0.00 12 1 0.18 -0.19 -0.08 0.12 0.14 -0.10 -0.11 -0.19 -0.05 13 1 0.26 0.04 -0.18 -0.07 0.24 -0.19 0.06 0.08 -0.18 14 6 -0.07 0.13 0.01 -0.09 -0.17 0.05 -0.01 -0.03 0.00 15 1 -0.20 0.02 0.18 -0.16 -0.14 0.03 -0.12 0.14 -0.17 16 1 -0.04 0.26 0.07 -0.09 -0.24 0.01 0.05 -0.26 -0.12 17 8 -0.09 -0.02 -0.16 -0.25 -0.01 0.01 -0.02 0.00 0.00 18 16 0.07 -0.19 0.06 -0.31 0.01 0.07 -0.01 0.00 -0.01 19 8 0.02 0.16 0.08 0.22 -0.02 0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0330 454.8372 568.7215 Red. masses -- 6.2604 2.6993 6.2540 Frc consts -- 0.7045 0.3290 1.1918 IR Inten -- 21.7482 1.4244 1.5796 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 2 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 3 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 4 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 5 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 6 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 7 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 10 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 11 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 12 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 13 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 14 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 15 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 16 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 17 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 18 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 19 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.9152 639.1910 663.1716 Red. masses -- 6.2169 3.4203 5.8210 Frc consts -- 1.3805 0.8233 1.5083 IR Inten -- 36.0597 26.2384 68.1903 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 0.02 0.00 0.02 0.22 0.01 -0.04 -0.19 2 6 0.14 0.03 0.09 -0.03 -0.03 -0.19 0.08 0.00 0.19 3 6 0.15 -0.04 -0.05 0.03 0.01 0.08 0.02 -0.10 -0.06 4 6 0.20 -0.12 0.01 0.02 -0.01 -0.08 -0.02 0.00 0.06 5 6 -0.19 -0.10 0.02 -0.01 0.00 0.08 -0.05 0.02 -0.05 6 6 -0.18 -0.07 0.07 -0.05 -0.05 -0.07 0.02 0.07 0.05 7 1 0.02 -0.05 -0.24 0.09 0.04 0.36 -0.01 -0.12 -0.34 8 1 0.28 0.02 -0.01 0.00 -0.01 -0.22 0.05 0.09 0.12 9 1 -0.30 0.09 -0.10 -0.01 0.06 0.20 -0.04 -0.04 -0.13 10 1 -0.07 -0.08 0.04 -0.10 -0.07 -0.39 0.05 0.09 0.32 11 6 0.08 0.08 -0.01 -0.03 0.00 -0.10 0.01 0.03 0.02 12 1 0.05 0.07 -0.02 0.11 0.34 0.00 -0.13 -0.21 -0.04 13 1 0.12 0.12 -0.07 -0.06 -0.15 0.23 0.17 0.10 -0.20 14 6 -0.03 0.24 -0.07 0.06 0.12 0.04 0.08 0.08 -0.03 15 1 -0.13 0.07 0.18 0.00 0.32 -0.19 0.46 0.01 -0.02 16 1 -0.03 0.48 0.05 0.19 -0.14 -0.10 0.03 0.23 0.06 17 8 0.21 -0.17 -0.10 0.07 0.14 0.04 0.03 0.32 0.17 18 16 -0.13 0.02 0.02 -0.05 -0.10 -0.01 -0.09 -0.18 -0.05 19 8 0.05 0.02 0.02 0.02 -0.01 0.00 0.00 -0.01 -0.05 16 17 18 A A A Frequencies -- 747.0451 792.7812 828.0629 Red. masses -- 4.9278 1.2674 4.5997 Frc consts -- 1.6203 0.4693 1.8583 IR Inten -- 22.7406 47.8296 13.0840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 2 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 3 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 4 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 5 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.10 0.08 6 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.11 0.02 7 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 10 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 11 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 12 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 13 1 -0.22 0.32 -0.16 0.01 -0.15 0.17 0.02 0.04 -0.07 14 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 15 1 0.11 -0.15 0.07 0.03 -0.06 0.06 0.26 -0.22 -0.01 16 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 17 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 18 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 19 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8514 873.4810 897.5096 Red. masses -- 1.9687 2.7169 1.4064 Frc consts -- 0.8477 1.2213 0.6675 IR Inten -- 41.3047 16.6435 10.1547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 2 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 3 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 4 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 5 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 6 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 7 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.06 0.05 0.02 0.43 9 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 10 1 -0.16 -0.12 -0.26 -0.11 -0.10 0.31 -0.09 -0.05 -0.53 11 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 12 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 13 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 14 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 15 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 16 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 17 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 18 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8447 971.1569 984.4393 Red. masses -- 1.6092 1.7346 1.7160 Frc consts -- 0.8446 0.9639 0.9798 IR Inten -- 2.2868 8.7374 0.4689 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.08 0.02 0.01 0.12 0.01 0.00 0.06 2 6 -0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.02 0.01 0.10 -0.01 -0.01 -0.09 0.01 0.01 0.07 4 6 0.00 -0.01 -0.04 0.02 0.00 0.10 -0.02 -0.01 -0.13 5 6 -0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 0.15 6 6 0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 -0.11 7 1 -0.08 -0.04 -0.47 0.06 0.04 0.41 -0.04 -0.02 -0.25 8 1 0.04 0.01 0.19 -0.08 -0.05 -0.47 0.09 0.04 0.52 9 1 0.09 0.03 0.50 0.02 -0.02 0.01 -0.09 -0.06 -0.58 10 1 -0.03 -0.01 -0.28 0.08 0.05 0.43 0.08 0.05 0.43 11 6 -0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 -0.10 0.02 -0.04 0.01 0.00 0.06 -0.02 0.01 13 1 -0.15 0.04 -0.05 0.01 -0.01 0.00 -0.06 0.00 0.00 14 6 -0.04 -0.03 -0.11 -0.05 -0.04 -0.13 -0.02 -0.01 -0.05 15 1 0.12 -0.29 0.22 0.10 -0.33 0.25 0.03 -0.12 0.09 16 1 -0.05 0.35 0.08 -0.01 0.38 0.08 0.01 0.14 0.03 17 8 0.00 0.01 0.03 0.01 0.02 0.03 0.00 0.01 0.01 18 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0395 1070.3125 1092.9203 Red. masses -- 2.3396 5.3134 1.7068 Frc consts -- 1.5431 3.5863 1.2012 IR Inten -- 94.9819 124.7870 39.9845 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 -0.04 -0.05 0.00 2 6 0.06 -0.07 0.09 -0.11 0.17 0.03 -0.02 0.04 0.07 3 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 0.04 0.00 -0.03 4 6 0.02 0.07 0.00 -0.05 -0.18 0.02 -0.01 -0.05 0.01 5 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 0.05 0.00 6 6 -0.07 0.01 0.01 0.17 0.00 -0.03 0.05 0.02 -0.01 7 1 0.13 0.04 0.10 -0.38 0.00 0.10 -0.16 0.03 0.10 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.07 0.05 0.03 0.00 9 1 -0.07 0.09 0.00 0.17 -0.25 0.00 0.07 -0.11 0.00 10 1 0.15 -0.01 0.01 -0.40 0.05 0.06 -0.13 0.04 0.03 11 6 0.00 -0.01 -0.06 -0.06 0.00 -0.03 -0.01 -0.01 -0.03 12 1 0.66 0.12 0.05 0.14 0.10 0.02 0.71 0.06 0.04 13 1 -0.58 -0.05 0.08 0.17 -0.09 0.13 -0.59 0.01 0.02 14 6 0.02 0.00 0.00 0.06 0.08 -0.02 -0.01 0.01 0.01 15 1 -0.06 0.01 0.01 0.08 0.04 -0.03 0.07 0.04 -0.05 16 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 -0.02 -0.01 0.00 17 8 -0.01 0.00 0.00 -0.06 -0.05 0.02 0.00 0.00 0.00 18 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 19 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 0.13 28 29 30 A A A Frequencies -- 1114.6989 1151.4905 1155.3716 Red. masses -- 5.7627 1.2207 1.3548 Frc consts -- 4.2188 0.9536 1.0655 IR Inten -- 37.0644 4.8433 4.0838 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.10 0.04 -0.01 0.06 0.03 -0.03 0.00 -0.01 2 6 -0.05 -0.09 0.00 0.01 0.04 -0.01 -0.02 0.00 0.01 3 6 -0.02 0.11 -0.01 0.00 -0.04 0.00 0.05 0.05 -0.01 4 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 0.01 5 6 -0.09 -0.05 0.02 -0.01 0.00 0.00 -0.08 -0.05 0.02 6 6 -0.01 0.00 -0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 7 1 0.24 0.07 -0.05 -0.03 -0.03 0.02 0.48 0.02 -0.08 8 1 -0.08 -0.05 0.02 0.18 0.29 -0.06 0.17 0.40 -0.06 9 1 -0.07 -0.07 0.02 -0.08 0.15 0.00 0.15 -0.52 0.02 10 1 0.07 -0.01 0.03 0.28 -0.07 -0.01 0.39 -0.09 -0.06 11 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 -0.01 12 1 -0.05 0.05 -0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 13 1 0.03 0.10 -0.12 0.01 -0.05 0.07 0.02 0.00 0.01 14 6 0.33 0.26 -0.15 0.00 -0.04 0.03 -0.02 -0.02 0.00 15 1 0.61 0.10 -0.18 0.58 0.00 -0.17 -0.15 -0.01 0.04 16 1 -0.26 0.10 0.00 -0.59 -0.07 0.14 0.19 0.01 -0.04 17 8 -0.28 -0.18 0.09 0.01 0.00 -0.05 0.01 0.01 0.01 18 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5123 1204.4562 1235.0129 Red. masses -- 1.3679 1.1580 1.1520 Frc consts -- 1.0892 0.9898 1.0353 IR Inten -- 22.2729 39.4680 44.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 2 6 0.00 0.06 0.00 0.03 0.00 -0.02 -0.06 0.01 0.01 3 6 -0.02 -0.06 0.01 0.01 0.02 0.00 0.02 -0.02 0.00 4 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 5 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.05 0.01 -0.01 7 1 -0.28 -0.03 0.05 -0.26 0.04 0.02 0.35 -0.05 -0.05 8 1 0.26 0.38 -0.08 0.06 0.12 -0.02 -0.14 -0.21 0.04 9 1 -0.24 0.48 -0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 10 1 0.26 -0.09 -0.05 0.05 -0.01 -0.01 0.28 -0.01 -0.04 11 6 -0.03 -0.02 0.00 0.07 -0.07 0.04 -0.04 -0.04 0.02 12 1 0.02 -0.05 0.00 -0.40 0.48 0.08 0.24 0.42 0.12 13 1 -0.10 -0.04 0.06 -0.45 0.22 -0.46 0.27 0.16 -0.39 14 6 0.07 -0.01 -0.04 0.01 -0.01 0.00 -0.02 -0.01 0.01 15 1 -0.29 -0.07 0.13 0.03 0.01 -0.02 -0.01 0.05 -0.07 16 1 0.42 0.00 -0.11 -0.02 0.01 0.01 0.04 0.08 0.03 17 8 -0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6845 1245.3004 1275.7804 Red. masses -- 1.1655 1.2202 1.4378 Frc consts -- 1.0604 1.1149 1.3788 IR Inten -- 19.1511 4.0874 45.9057 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 2 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.05 -0.01 -0.01 3 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 4 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 5 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 6 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 0.01 7 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.31 0.00 0.05 8 1 0.24 0.32 -0.07 -0.22 -0.28 0.06 -0.02 -0.06 0.01 9 1 0.04 -0.08 0.00 -0.03 0.07 0.00 0.22 -0.35 0.00 10 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 11 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 12 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 13 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 14 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 15 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 16 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 17 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.0988 1304.3027 1347.7169 Red. masses -- 2.0728 1.3125 4.2127 Frc consts -- 2.0075 1.3155 4.5083 IR Inten -- 32.8185 16.5237 1.8378 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.16 0.01 -0.04 -0.01 0.01 0.21 -0.05 -0.03 2 6 -0.06 -0.13 0.02 0.04 -0.01 0.00 0.24 0.05 -0.05 3 6 -0.01 0.06 0.00 0.06 0.00 -0.01 0.14 0.11 -0.03 4 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.14 0.11 0.01 5 6 -0.01 0.01 0.00 -0.02 0.04 0.00 -0.16 -0.07 0.03 6 6 0.03 0.05 -0.01 -0.03 -0.01 0.00 0.10 -0.15 0.00 7 1 -0.60 0.10 0.09 -0.34 0.03 0.05 -0.42 0.15 0.05 8 1 0.06 0.10 -0.02 -0.17 -0.21 0.05 -0.32 -0.16 0.07 9 1 -0.08 0.15 0.00 0.09 -0.18 0.00 -0.24 0.11 0.03 10 1 0.65 -0.02 -0.11 0.33 -0.04 -0.05 -0.45 -0.10 0.08 11 6 0.09 0.07 -0.02 -0.06 -0.01 0.01 -0.17 -0.07 0.03 12 1 0.00 -0.10 -0.04 0.12 0.02 0.02 0.07 0.00 0.04 13 1 0.09 -0.01 0.09 0.18 0.00 -0.04 0.13 -0.03 -0.03 14 6 -0.14 0.07 0.03 0.11 -0.02 -0.03 -0.13 0.06 0.02 15 1 0.09 0.04 -0.02 -0.52 -0.05 0.20 0.14 0.07 -0.09 16 1 0.06 -0.01 -0.03 -0.50 -0.07 0.09 0.14 0.09 -0.01 17 8 0.03 0.00 -0.02 0.00 0.03 0.00 0.00 -0.01 0.00 18 16 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.9140 1535.4393 1645.0509 Red. masses -- 4.6870 4.9077 10.4033 Frc consts -- 6.0318 6.8170 16.5875 IR Inten -- 18.4349 35.5932 0.9482 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.05 -0.05 -0.17 0.19 0.01 -0.11 0.32 -0.01 2 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 0.17 -0.44 0.01 3 6 0.00 -0.18 0.02 0.20 -0.08 -0.03 -0.26 0.13 0.03 4 6 0.20 0.12 -0.04 0.00 0.23 -0.02 0.08 -0.20 0.01 5 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 -0.26 0.41 0.01 6 6 -0.06 -0.18 0.03 0.20 0.04 -0.04 0.34 -0.19 -0.04 7 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 0.02 0.04 -0.01 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 0.07 -0.06 -0.01 9 1 0.17 -0.52 0.02 -0.18 0.15 0.02 0.03 -0.14 0.01 10 1 0.09 -0.15 0.00 -0.48 0.09 0.07 -0.17 -0.07 0.03 11 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 0.03 0.00 12 1 -0.03 0.04 0.00 0.07 0.03 0.01 0.07 -0.01 0.00 13 1 -0.12 0.00 0.00 0.09 0.02 -0.03 0.20 0.00 -0.04 14 6 -0.07 0.01 0.01 0.04 -0.05 0.00 0.02 -0.04 0.00 15 1 0.07 0.02 -0.05 0.11 -0.05 0.02 0.12 -0.04 0.03 16 1 0.06 0.04 0.01 0.08 -0.06 -0.04 0.08 -0.05 -0.06 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.5533 2647.9469 2663.5103 Red. masses -- 10.6788 1.0840 1.0861 Frc consts -- 17.0786 4.4781 4.5397 IR Inten -- 16.6933 51.1882 102.2510 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.19 -0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.34 -0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.35 -0.05 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.04 0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.06 -0.03 -0.01 0.00 0.00 0.00 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 0.06 0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 13 1 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 0.27 14 6 0.00 -0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 15 1 0.14 -0.02 -0.01 0.09 0.45 0.33 0.00 0.00 0.00 16 1 0.10 -0.01 -0.02 0.17 -0.34 0.73 0.00 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6701 2732.1075 2747.7410 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6094 4.7577 IR Inten -- 65.6082 102.8211 25.9662 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 7 1 0.00 0.00 0.00 0.01 0.11 -0.01 0.02 0.35 -0.04 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.45 -0.22 0.09 10 1 0.00 -0.05 0.01 0.00 -0.01 0.00 0.05 0.61 -0.07 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 -0.03 -0.05 -0.11 0.67 0.00 0.00 -0.03 13 1 0.00 0.03 0.02 -0.03 -0.64 -0.33 0.00 0.04 0.02 14 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.62 0.51 0.01 0.03 0.02 0.00 0.02 0.02 16 1 -0.12 0.20 -0.52 -0.01 0.01 -0.02 0.00 0.01 -0.02 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4757 2757.7428 2767.2715 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8691 IR Inten -- 46.2583 206.2227 130.5204 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 4 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 5 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 6 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 7 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.25 -0.11 10 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 13 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 16 and mass 31.97207 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.884962449.012142931.68601 X 0.99998 -0.00115 -0.00654 Y 0.00098 0.99966 -0.02610 Z 0.00657 0.02609 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 0.03537 0.02954 Rotational constants (GHZ): 2.14880 0.73693 0.61560 Zero-point vibrational energy 355781.3 (Joules/Mol) 85.03377 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 39.79 139.78 203.21 324.51 366.69 (Kelvin) 423.48 487.68 565.46 589.99 628.79 654.41 818.26 883.29 919.65 954.15 1074.83 1140.63 1191.40 1229.94 1256.74 1291.31 1357.98 1397.28 1416.39 1522.28 1539.94 1572.47 1603.80 1656.74 1662.32 1672.59 1732.94 1776.91 1787.94 1791.71 1835.56 1844.65 1876.60 1939.06 2126.39 2209.15 2366.86 2370.46 3809.80 3832.19 3901.48 3930.89 3953.38 3960.19 3967.77 3981.48 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099697 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= 0.021689 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.359 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.915 Vibration 1 0.593 1.984 5.991 Vibration 2 0.603 1.951 3.511 Vibration 3 0.615 1.912 2.787 Vibration 4 0.650 1.802 1.914 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 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.138900D-45 -45.857298 -105.590331 Total V=0 0.297042D+17 16.472817 37.930063 Vib (Bot) 0.184577D-59 -59.733823 -137.542210 Vib (Bot) 1 0.748695D+01 0.874305 2.013162 Vib (Bot) 2 0.211359D+01 0.325021 0.748389 Vib (Bot) 3 0.143919D+01 0.158119 0.364081 Vib (Bot) 4 0.874952D+00 -0.058016 -0.133587 Vib (Bot) 5 0.764020D+00 -0.116895 -0.269161 Vib (Bot) 6 0.648167D+00 -0.188313 -0.433607 Vib (Bot) 7 0.548173D+00 -0.261082 -0.601164 Vib (Bot) 8 0.455813D+00 -0.341213 -0.785672 Vib (Bot) 9 0.431425D+00 -0.365095 -0.840662 Vib (Bot) 10 0.396489D+00 -0.401769 -0.925108 Vib (Bot) 11 0.375546D+00 -0.425337 -0.979374 Vib (Bot) 12 0.270958D+00 -0.567098 -1.305791 Vib (Bot) 13 0.239738D+00 -0.620263 -1.428207 Vib (V=0) 0.394723D+03 2.596293 5.978185 Vib (V=0) 1 0.800363D+01 0.903287 2.079895 Vib (V=0) 2 0.267193D+01 0.426825 0.982801 Vib (V=0) 3 0.202357D+01 0.306119 0.704864 Vib (V=0) 4 0.150774D+01 0.178327 0.410612 Vib (V=0) 5 0.141309D+01 0.150169 0.345776 Vib (V=0) 6 0.131861D+01 0.120116 0.276577 Vib (V=0) 7 0.124195D+01 0.094105 0.216685 Vib (V=0) 8 0.117658D+01 0.070623 0.162615 Vib (V=0) 9 0.116040D+01 0.064608 0.148764 Vib (V=0) 10 0.113812D+01 0.056190 0.129382 Vib (V=0) 11 0.112533D+01 0.051279 0.118074 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105450D+01 0.023048 0.053070 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879044D+06 5.944011 13.686590 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021014 -0.000010818 0.000007999 2 6 -0.000065661 -0.000085780 -0.000003762 3 6 0.000009389 0.000074656 -0.000001743 4 6 0.000059045 -0.000029391 0.000000491 5 6 -0.000058885 -0.000020685 0.000002358 6 6 0.000006396 0.000048367 -0.000003690 7 1 -0.000002695 -0.000007489 0.000002472 8 1 -0.000008659 0.000001471 -0.000001224 9 1 0.000009225 -0.000001185 -0.000002039 10 1 0.000001481 -0.000008234 0.000004144 11 6 0.000055629 0.000058022 0.000013632 12 1 -0.000000572 -0.000002075 0.000006620 13 1 -0.000005795 -0.000009190 -0.000000733 14 6 -0.000003017 0.000048547 -0.000034060 15 1 -0.000000735 0.000003067 0.000013553 16 1 0.000008897 -0.000009592 0.000003116 17 8 -0.000006793 -0.000043459 0.000016323 18 16 -0.000012158 -0.000002620 -0.000007016 19 8 -0.000006105 -0.000003613 -0.000016442 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085780 RMS 0.000027268 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046658 RMS 0.000011554 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 --- 0.01763 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05347 0.07473 0.08150 0.08911 0.09104 Eigenvalues --- 0.09385 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16694 0.19260 0.20709 0.24243 0.24997 Eigenvalues --- 0.25242 0.25461 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28148 0.35815 0.37866 0.40882 Eigenvalues --- 0.48206 0.49692 0.52485 0.53148 0.53976 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 66.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028765 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65477 -0.00002 0.00000 -0.00019 -0.00019 2.65458 R2 2.65752 0.00002 0.00000 0.00017 0.00017 2.65769 R3 2.84456 -0.00001 0.00000 -0.00005 -0.00005 2.84451 R4 2.66222 0.00005 0.00000 0.00026 0.00026 2.66248 R5 2.81658 -0.00001 0.00000 -0.00006 -0.00006 2.81652 R6 2.63310 -0.00003 0.00000 -0.00021 -0.00021 2.63290 R7 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R8 2.64543 0.00003 0.00000 0.00021 0.00021 2.64565 R9 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R10 2.63351 -0.00003 0.00000 -0.00019 -0.00019 2.63332 R11 2.05654 -0.00001 0.00000 -0.00002 -0.00002 2.05652 R12 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R13 2.09679 0.00001 0.00000 0.00000 0.00000 2.09679 R14 2.09414 -0.00001 0.00000 -0.00005 -0.00005 2.09409 R15 3.44468 0.00003 0.00000 0.00022 0.00022 3.44490 R16 2.09959 0.00001 0.00000 0.00004 0.00004 2.09963 R17 2.10127 -0.00001 0.00000 -0.00004 -0.00004 2.10124 R18 2.69676 0.00003 0.00000 0.00015 0.00015 2.69690 R19 3.18841 0.00001 0.00000 0.00007 0.00007 3.18848 R20 2.76650 0.00002 0.00000 0.00004 0.00004 2.76654 A1 2.08621 0.00001 0.00000 0.00005 0.00005 2.08626 A2 2.16008 0.00000 0.00000 -0.00001 -0.00001 2.16006 A3 2.03654 0.00000 0.00000 -0.00004 -0.00004 2.03651 A4 2.08051 -0.00001 0.00000 -0.00006 -0.00006 2.08045 A5 2.14524 0.00003 0.00000 0.00025 0.00025 2.14548 A6 2.05726 -0.00002 0.00000 -0.00019 -0.00019 2.05707 A7 2.10866 0.00000 0.00000 0.00002 0.00002 2.10868 A8 2.08790 -0.00001 0.00000 -0.00016 -0.00016 2.08774 A9 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A10 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A11 2.09553 0.00001 0.00000 0.00015 0.00015 2.09569 A12 2.09495 -0.00001 0.00000 -0.00016 -0.00016 2.09479 A13 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08945 A14 2.09656 -0.00001 0.00000 -0.00014 -0.00014 2.09642 A15 2.09716 0.00001 0.00000 0.00016 0.00016 2.09731 A16 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A17 2.08867 -0.00001 0.00000 -0.00015 -0.00015 2.08852 A18 2.08569 0.00001 0.00000 0.00014 0.00014 2.08584 A19 1.91342 0.00001 0.00000 0.00007 0.00007 1.91348 A20 1.93632 0.00001 0.00000 0.00013 0.00013 1.93645 A21 1.98442 -0.00003 0.00000 -0.00017 -0.00017 1.98425 A22 1.85342 0.00000 0.00000 0.00010 0.00010 1.85352 A23 1.87504 0.00001 0.00000 -0.00001 -0.00001 1.87503 A24 1.89570 0.00000 0.00000 -0.00011 -0.00011 1.89559 A25 1.95187 -0.00001 0.00000 -0.00004 -0.00004 1.95183 A26 1.92864 0.00001 0.00000 0.00011 0.00011 1.92875 A27 2.00164 0.00000 0.00000 -0.00007 -0.00007 2.00157 A28 1.90884 0.00001 0.00000 0.00013 0.00013 1.90897 A29 1.78362 0.00000 0.00000 -0.00006 -0.00006 1.78357 A30 1.88242 -0.00001 0.00000 -0.00009 -0.00009 1.88234 A31 2.05629 -0.00002 0.00000 -0.00026 -0.00026 2.05603 A32 1.69646 0.00001 0.00000 0.00013 0.00013 1.69659 A33 1.87766 0.00001 0.00000 0.00001 0.00001 1.87767 A34 1.91650 0.00000 0.00000 -0.00011 -0.00011 1.91639 D1 0.00162 0.00000 0.00000 0.00002 0.00002 0.00164 D2 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D3 3.11344 0.00000 0.00000 -0.00003 -0.00003 3.11340 D4 -0.04897 0.00000 0.00000 -0.00005 -0.00005 -0.04902 D5 -0.00337 0.00000 0.00000 0.00007 0.00007 -0.00330 D6 3.13593 0.00000 0.00000 0.00013 0.00013 3.13606 D7 -3.11726 0.00000 0.00000 0.00012 0.00012 -3.11714 D8 0.02204 0.00000 0.00000 0.00018 0.00018 0.02222 D9 2.25466 0.00000 0.00000 0.00041 0.00041 2.25507 D10 -1.89765 0.00001 0.00000 0.00064 0.00064 -1.89702 D11 0.23428 0.00000 0.00000 0.00056 0.00056 0.23484 D12 -0.91593 0.00000 0.00000 0.00037 0.00037 -0.91557 D13 1.21494 0.00001 0.00000 0.00059 0.00059 1.21553 D14 -2.93632 0.00000 0.00000 0.00051 0.00051 -2.93580 D15 -0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00014 D16 -3.13856 0.00000 0.00000 -0.00011 -0.00011 -3.13867 D17 -3.12187 0.00000 0.00000 -0.00008 -0.00008 -3.12195 D18 0.02280 0.00000 0.00000 -0.00010 -0.00010 0.02270 D19 -1.69389 0.00000 0.00000 -0.00034 -0.00034 -1.69423 D20 2.54777 -0.00001 0.00000 -0.00058 -0.00058 2.54719 D21 0.40503 0.00000 0.00000 -0.00041 -0.00041 0.40462 D22 1.42715 0.00000 0.00000 -0.00035 -0.00035 1.42680 D23 -0.61438 -0.00001 0.00000 -0.00059 -0.00059 -0.61497 D24 -2.75711 0.00000 0.00000 -0.00043 -0.00043 -2.75754 D25 0.00015 0.00000 0.00000 0.00008 0.00008 0.00024 D26 -3.13933 0.00000 0.00000 0.00009 0.00009 -3.13924 D27 3.13867 0.00000 0.00000 0.00010 0.00010 3.13877 D28 -0.00081 0.00000 0.00000 0.00011 0.00011 -0.00070 D29 -0.00186 0.00000 0.00000 0.00001 0.00001 -0.00185 D30 -3.14081 0.00000 0.00000 0.00002 0.00002 -3.14078 D31 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D32 -0.00132 0.00000 0.00000 0.00001 0.00001 -0.00131 D33 0.00349 0.00000 0.00000 -0.00008 -0.00008 0.00340 D34 -3.13582 0.00000 0.00000 -0.00014 -0.00014 -3.13596 D35 -3.14075 0.00000 0.00000 -0.00010 -0.00010 -3.14086 D36 0.00313 0.00000 0.00000 -0.00016 -0.00016 0.00297 D37 -0.79676 -0.00001 0.00000 0.00029 0.00029 -0.79646 D38 1.18372 0.00000 0.00000 0.00022 0.00022 1.18395 D39 1.32368 -0.00001 0.00000 0.00027 0.00027 1.32395 D40 -2.97902 0.00000 0.00000 0.00020 0.00020 -2.97883 D41 -2.96165 0.00000 0.00000 0.00033 0.00033 -2.96132 D42 -0.98117 0.00000 0.00000 0.00026 0.00026 -0.98091 D43 -0.84704 0.00000 0.00000 -0.00052 -0.00052 -0.84757 D44 -2.96247 0.00001 0.00000 -0.00040 -0.00040 -2.96287 D45 1.30977 0.00000 0.00000 -0.00049 -0.00049 1.30928 D46 1.06438 0.00000 0.00000 0.00016 0.00016 1.06454 D47 -0.88448 -0.00001 0.00000 0.00013 0.00013 -0.88435 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001004 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-5.191306D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5053 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,11) 1.4905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3934 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3999 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0888 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0898 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1096 -DE/DX = 0.0 ! ! R14 R(11,13) 1.1082 -DE/DX = 0.0 ! ! R15 R(11,18) 1.8228 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1111 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1119 -DE/DX = 0.0 ! ! R18 R(14,17) 1.4271 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6872 -DE/DX = 0.0 ! ! R20 R(18,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.531 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.7632 -DE/DX = 0.0 ! ! A3 A(6,1,14) 116.6852 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.2043 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.9129 -DE/DX = 0.0 ! ! A6 A(3,2,11) 117.8725 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.8171 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.628 -DE/DX = 0.0 ! ! A9 A(4,3,7) 119.5547 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.9029 -DE/DX = 0.0 ! ! A11 A(3,4,8) 120.0652 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0317 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.7176 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.124 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1583 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8268 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.6718 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5013 -DE/DX = 0.0 ! ! A19 A(2,11,12) 109.6306 -DE/DX = 0.0 ! ! A20 A(2,11,13) 110.9429 -DE/DX = 0.0 ! ! A21 A(2,11,18) 113.699 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.1929 -DE/DX = 0.0 ! ! A23 A(12,11,18) 107.4319 -DE/DX = 0.0 ! ! A24 A(13,11,18) 108.6153 -DE/DX = 0.0 ! ! A25 A(1,14,15) 111.834 -DE/DX = 0.0 ! ! A26 A(1,14,16) 110.5028 -DE/DX = 0.0 ! ! A27 A(1,14,17) 114.6856 -DE/DX = 0.0 ! ! A28 A(15,14,16) 109.3682 -DE/DX = 0.0 ! ! A29 A(15,14,17) 102.194 -DE/DX = 0.0 ! ! A30 A(16,14,17) 107.8548 -DE/DX = 0.0 ! ! A31 A(14,17,18) 117.8166 -DE/DX = 0.0 ! ! A32 A(11,18,17) 97.2001 -DE/DX = 0.0 ! ! A33 A(11,18,19) 107.5822 -DE/DX = 0.0 ! ! A34 A(17,18,19) 109.8074 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0931 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.9006 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 178.3868 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -2.8057 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1932 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.6755 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) -178.6057 -DE/DX = 0.0 ! ! D8 D(14,1,6,10) 1.263 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 129.1825 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -108.7275 -DE/DX = 0.0 ! ! D11 D(2,1,14,17) 13.4231 -DE/DX = 0.0 ! ! D12 D(6,1,14,15) -52.4791 -DE/DX = 0.0 ! ! D13 D(6,1,14,16) 69.6109 -DE/DX = 0.0 ! ! D14 D(6,1,14,17) -168.2385 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D16 D(1,2,3,7) -179.8262 -DE/DX = 0.0 ! ! D17 D(11,2,3,4) -178.87 -DE/DX = 0.0 ! ! D18 D(11,2,3,7) 1.3062 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) -97.0529 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) 145.9764 -DE/DX = 0.0 ! ! D21 D(1,2,11,18) 23.2066 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) 81.7696 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) -35.2011 -DE/DX = 0.0 ! ! D24 D(3,2,11,18) -157.9709 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 0.0088 -DE/DX = 0.0 ! ! D26 D(2,3,4,8) -179.8703 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.8326 -DE/DX = 0.0 ! ! D28 D(7,3,4,8) -0.0465 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.1066 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) -179.9549 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) 179.7725 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.0758 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1998 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) -179.6691 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) -179.9519 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) 0.1792 -DE/DX = 0.0 ! ! D37 D(2,11,18,17) -45.6509 -DE/DX = 0.0 ! ! D38 D(2,11,18,19) 67.8224 -DE/DX = 0.0 ! ! D39 D(12,11,18,17) 75.8413 -DE/DX = 0.0 ! ! D40 D(12,11,18,19) -170.6854 -DE/DX = 0.0 ! ! D41 D(13,11,18,17) -169.69 -DE/DX = 0.0 ! ! D42 D(13,11,18,19) -56.2167 -DE/DX = 0.0 ! ! D43 D(1,14,17,18) -48.5321 -DE/DX = 0.0 ! ! D44 D(15,14,17,18) -169.7372 -DE/DX = 0.0 ! ! D45 D(16,14,17,18) 75.0444 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 60.9845 -DE/DX = 0.0 ! ! D47 D(14,17,18,19) -50.677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-5.3679452551,0.6434577114,0.0228746686|C,-3 .9632828572,0.6281560775,0.0062823035|C,-3.2626833754,1.8502839613,-0. 009280996|C,-3.9457715761,3.0647341799,-0.0084172737|C,-5.3455119248,3 .0781340603,0.0082602079|C,-6.0477951986,1.8745042125,0.0216655961|H,- 2.1739648612,1.8464609756,-0.0250599709|H,-3.3919802936,4.0020754178,- 0.0226819474|H,-5.8826908596,4.0245910499,0.0082499535|H,-7.1375102355 ,1.8890189598,0.0291534892|C,-3.1667481144,-0.6313871803,0.0303284514| H,-2.8465376588,-0.8501499959,1.0699273082|H,-2.2371284618,-0.52354859 84,-0.5631537798|C,-6.218367896,-0.598445772,0.0051025956|H,-6.9801701 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68,-0.00000236,-0.00000640,-0.00004837,0.00000369,0.00000270,0.0000074 9,-0.00000247,0.00000866,-0.00000147,0.00000122,-0.00000922,0.00000118 ,0.00000204,-0.00000148,0.00000823,-0.00000414,-0.00005563,-0.00005802 ,-0.00001363,0.00000057,0.00000208,-0.00000662,0.00000580,0.00000919,0 .00000073,0.00000302,-0.00004855,0.00003406,0.00000073,-0.00000307,-0. 00001355,-0.00000890,0.00000959,-0.00000312,0.00000679,0.00004346,-0.0 0001632,0.00001216,0.00000262,0.00000702,0.00000610,0.00000361,0.00001 644|||@ SATCHEL PAIGE'S GUIDE TO LONGEVITY 1. AVOID FRIED MEATS, WHICH ANGRY UP THE BLOOD. 2. IF YOUR STOMACH DISPUTES YOU, LIE DOWN AND PACIFY IT WITH COOL THOUGHTS. 3. KEEP THE JUICES FLOWING BY JANGLING AROUND GENTLY AS YOU MOVE. 4. GO VERY LIGHT ON THE VICES, SUCH AS CARRYING ON IN SOCIETY. THE SOCIAL RUMBLE AIN'T RESTFUL. 5. AVOID RUNNING AT ALL TIMES. 6. DON'T LOOK BACK. SOMETHING MAY BE GAINING ON YOU. 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 Fri Dec 15 12:11:50 2017.