Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7224. 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 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation .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 -6.15781 0.16812 0.0005 H -7.22635 0.15404 -0.05346 C -5.4863 1.3661 0.00079 C -4.06488 1.39547 0.00063 C -3.34701 0.17161 0.00026 C -4.06895 -1.05351 0.00026 C -5.44175 -1.05351 0.00026 H -5.99832 -1.96704 0.02511 C -1.94592 0.20072 0. H -1.38816 -0.71241 -0.00057 H -1.43214 1.1393 0.00038 C -3.35265 2.60239 0.00075 H -2.28266 2.59642 0.00059 H -3.88063 3.53305 0.00099 H -5.81177 1.90862 0.86372 H -3.75489 -1.60311 0.86294 S -4.29801 -0.68324 -1.34532 O -5.17003 0.8073 -1.24145 O -2.9182 0.21823 -1.61435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3733 estimate D2E/DX2 ! ! R3 R(1,7) 1.416 estimate D2E/DX2 ! ! R4 R(3,4) 1.4217 estimate D2E/DX2 ! ! R5 R(3,15) 1.07 estimate D2E/DX2 ! ! R6 R(3,18) 1.3984 estimate D2E/DX2 ! ! R7 R(4,5) 1.4189 estimate D2E/DX2 ! ! R8 R(4,12) 1.4014 estimate D2E/DX2 ! ! R9 R(5,6) 1.422 estimate D2E/DX2 ! ! R10 R(5,9) 1.4014 estimate D2E/DX2 ! ! R11 R(6,7) 1.3728 estimate D2E/DX2 ! ! R12 R(6,16) 1.07 estimate D2E/DX2 ! ! R13 R(6,17) 1.4143 estimate D2E/DX2 ! ! R14 R(7,8) 1.07 estimate D2E/DX2 ! ! R15 R(9,10) 1.07 estimate D2E/DX2 ! ! R16 R(9,11) 1.07 estimate D2E/DX2 ! ! R17 R(12,13) 1.07 estimate D2E/DX2 ! ! R18 R(12,14) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.73 estimate D2E/DX2 ! ! R20 R(17,19) 1.67 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.9859 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.579 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.3516 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.4559 estimate D2E/DX2 ! ! A5 A(1,3,15) 107.081 estimate D2E/DX2 ! ! A6 A(1,3,18) 76.2207 estimate D2E/DX2 ! ! A7 A(4,3,15) 107.081 estimate D2E/DX2 ! ! A8 A(4,3,18) 77.4105 estimate D2E/DX2 ! ! A9 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A10 A(3,4,12) 121.73 estimate D2E/DX2 ! ! A11 A(5,4,12) 119.0596 estimate D2E/DX2 ! ! A12 A(4,5,6) 119.0959 estimate D2E/DX2 ! ! A13 A(4,5,9) 119.2037 estimate D2E/DX2 ! ! A14 A(6,5,9) 121.7004 estimate D2E/DX2 ! ! A15 A(5,6,7) 120.5099 estimate D2E/DX2 ! ! A16 A(5,6,16) 107.0683 estimate D2E/DX2 ! ! A17 A(5,6,17) 81.7591 estimate D2E/DX2 ! ! A18 A(7,6,16) 107.0683 estimate D2E/DX2 ! ! A19 A(7,6,17) 80.6792 estimate D2E/DX2 ! ! A20 A(16,6,17) 161.6403 estimate D2E/DX2 ! ! A21 A(1,7,6) 120.3763 estimate D2E/DX2 ! ! A22 A(1,7,8) 118.2633 estimate D2E/DX2 ! ! A23 A(6,7,8) 121.3424 estimate D2E/DX2 ! ! A24 A(5,9,10) 120.2269 estimate D2E/DX2 ! ! A25 A(5,9,11) 119.8865 estimate D2E/DX2 ! ! A26 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A27 A(4,12,13) 120.2269 estimate D2E/DX2 ! ! A28 A(4,12,14) 119.8865 estimate D2E/DX2 ! ! A29 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A30 A(6,17,18) 104.4824 estimate D2E/DX2 ! ! A31 A(6,17,19) 99.2519 estimate D2E/DX2 ! ! A32 A(18,17,19) 87.7682 estimate D2E/DX2 ! ! A33 A(3,18,17) 120.7732 estimate D2E/DX2 ! ! A34 L(15,3,18,1,-1) 183.3017 estimate D2E/DX2 ! ! A35 L(15,3,18,1,-2) 171.3735 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -176.6551 estimate D2E/DX2 ! ! D2 D(2,1,3,15) 60.8555 estimate D2E/DX2 ! ! D3 D(2,1,3,18) -110.518 estimate D2E/DX2 ! ! D4 D(7,1,3,4) 0.0104 estimate D2E/DX2 ! ! D5 D(7,1,3,15) -122.479 estimate D2E/DX2 ! ! D6 D(7,1,3,18) 66.1475 estimate D2E/DX2 ! ! D7 D(2,1,7,6) 176.6761 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -4.8453 estimate D2E/DX2 ! ! D9 D(3,1,7,6) -0.0029 estimate D2E/DX2 ! ! D10 D(3,1,7,8) 178.4757 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -0.004 estimate D2E/DX2 ! ! D12 D(1,3,4,12) 179.9916 estimate D2E/DX2 ! ! D13 D(15,3,4,5) 122.4854 estimate D2E/DX2 ! ! D14 D(15,3,4,12) -57.519 estimate D2E/DX2 ! ! D15 D(18,3,4,5) -65.5202 estimate D2E/DX2 ! ! D16 D(18,3,4,12) 114.4755 estimate D2E/DX2 ! ! D17 D(1,3,18,17) -62.6597 estimate D2E/DX2 ! ! D18 D(4,3,18,17) 63.4635 estimate D2E/DX2 ! ! D19 D(3,4,5,6) -0.0096 estimate D2E/DX2 ! ! D20 D(3,4,5,9) 179.995 estimate D2E/DX2 ! ! D21 D(12,4,5,6) 179.9947 estimate D2E/DX2 ! ! D22 D(12,4,5,9) -0.0008 estimate D2E/DX2 ! ! D23 D(3,4,12,13) -179.9977 estimate D2E/DX2 ! ! D24 D(3,4,12,14) 0.0023 estimate D2E/DX2 ! ! D25 D(5,4,12,13) -0.0021 estimate D2E/DX2 ! ! D26 D(5,4,12,14) 179.9979 estimate D2E/DX2 ! ! D27 D(4,5,6,7) 0.0171 estimate D2E/DX2 ! ! D28 D(4,5,6,16) -122.4835 estimate D2E/DX2 ! ! D29 D(4,5,6,17) 74.0373 estimate D2E/DX2 ! ! D30 D(9,5,6,7) -179.9875 estimate D2E/DX2 ! ! D31 D(9,5,6,16) 57.5119 estimate D2E/DX2 ! ! D32 D(9,5,6,17) -105.9673 estimate D2E/DX2 ! ! D33 D(4,5,9,10) -179.9819 estimate D2E/DX2 ! ! D34 D(4,5,9,11) 0.0181 estimate D2E/DX2 ! ! D35 D(6,5,9,10) 0.0228 estimate D2E/DX2 ! ! D36 D(6,5,9,11) -179.9772 estimate D2E/DX2 ! ! D37 D(5,6,7,1) -0.011 estimate D2E/DX2 ! ! D38 D(5,6,7,8) -178.442 estimate D2E/DX2 ! ! D39 D(16,6,7,1) 122.4896 estimate D2E/DX2 ! ! D40 D(16,6,7,8) -55.9414 estimate D2E/DX2 ! ! D41 D(17,6,7,1) -74.6253 estimate D2E/DX2 ! ! D42 D(17,6,7,8) 106.9437 estimate D2E/DX2 ! ! D43 D(5,6,17,18) -61.954 estimate D2E/DX2 ! ! D44 D(5,6,17,19) 28.1218 estimate D2E/DX2 ! ! D45 D(7,6,17,18) 60.9764 estimate D2E/DX2 ! ! D46 D(7,6,17,19) 151.0522 estimate D2E/DX2 ! ! D47 D(16,6,17,18) 177.7042 estimate D2E/DX2 ! ! D48 D(16,6,17,19) -92.22 estimate D2E/DX2 ! ! D49 D(6,17,18,3) -0.011 estimate D2E/DX2 ! ! D50 D(19,17,18,3) -98.9922 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.157805 0.168124 0.000497 2 1 0 -7.226351 0.154038 -0.053459 3 6 0 -5.486300 1.366099 0.000787 4 6 0 -4.064884 1.395472 0.000633 5 6 0 -3.347014 0.171606 0.000263 6 6 0 -4.068952 -1.053515 0.000263 7 6 0 -5.441753 -1.053515 0.000263 8 1 0 -5.998315 -1.967036 0.025110 9 6 0 -1.945917 0.200721 0.000004 10 1 0 -1.388160 -0.712410 -0.000569 11 1 0 -1.432141 1.139302 0.000380 12 6 0 -3.352647 2.602385 0.000746 13 1 0 -2.282663 2.596423 0.000589 14 1 0 -3.880633 3.533047 0.000991 15 1 0 -5.811769 1.908617 0.863715 16 1 0 -3.754895 -1.603112 0.862939 17 16 0 -4.298012 -0.683241 -1.345323 18 8 0 -5.170027 0.807296 -1.241448 19 8 0 -2.918200 0.218228 -1.614347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.373340 2.121276 0.000000 4 C 2.426253 3.396904 1.421719 0.000000 5 C 2.810793 3.879749 2.450175 1.418868 0.000000 6 C 2.419857 3.380863 2.804177 2.448990 1.422011 7 C 1.416027 2.155425 2.420024 2.809503 2.426696 8 H 2.141250 2.452183 3.372320 3.878816 3.406436 9 C 4.212015 5.280911 3.727254 2.432582 1.401400 10 H 4.850243 5.902373 4.595101 3.407055 2.149092 11 H 4.824426 5.877628 4.060498 2.645177 2.145501 12 C 3.714101 4.582896 2.465945 1.401400 2.430786 13 H 4.573113 5.514365 3.431762 2.149092 2.648128 14 H 4.063031 4.755471 2.697004 2.145501 3.403532 15 H 1.973373 2.433269 1.070000 2.014903 3.136522 16 H 3.107260 3.997295 3.543626 3.135470 2.014994 17 S 2.448446 3.308341 2.724672 2.487367 1.856276 18 O 1.710753 2.463034 1.398370 1.763535 2.295500 19 O 3.620121 4.582648 3.243672 2.304116 1.671233 6 7 8 9 10 6 C 0.000000 7 C 1.372801 0.000000 8 H 2.134849 1.070000 0.000000 9 C 2.465844 3.714025 4.595839 0.000000 10 H 2.702407 4.067920 4.777895 1.070000 0.000000 11 H 3.429463 4.570058 5.522671 1.070000 1.852234 12 C 3.725413 4.210697 5.280130 2.783322 3.853190 13 H 4.063604 4.827204 5.884882 2.419254 3.427610 14 H 4.590426 4.844961 5.893732 3.853248 4.923040 15 H 3.543611 3.107521 3.969728 4.313667 5.213932 16 H 1.070000 1.972754 2.422258 2.696455 2.672159 17 S 1.414275 1.804397 2.533229 2.850200 3.205691 18 O 2.493356 2.253508 3.160245 3.507709 4.260493 19 O 2.355531 3.254630 4.117075 1.884614 2.410682 11 12 13 14 15 11 H 0.000000 12 C 2.414323 0.000000 13 H 1.687184 1.070000 0.000000 14 H 3.424197 1.070000 1.852234 0.000000 15 H 4.529717 2.696908 3.697655 2.666900 0.000000 16 H 3.695947 4.311773 4.532903 5.209500 4.069763 17 S 3.653189 3.674365 4.077905 4.445655 3.726800 18 O 3.952740 2.840469 3.616698 3.261275 2.460986 19 O 2.379935 2.912298 2.944102 3.810987 4.167847 16 17 18 19 16 H 0.000000 17 S 2.453072 0.000000 18 O 3.498730 1.730000 0.000000 19 O 3.186579 1.670000 2.357282 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 1.779900 0.927274 -0.325578 2 1 0 2.731260 1.395882 -0.183377 3 6 0 0.625221 1.639747 -0.113069 4 6 0 -0.643121 1.008153 -0.230042 5 6 0 -0.702581 -0.368271 -0.569318 6 6 0 0.509337 -1.080549 -0.783863 7 6 0 1.720996 -0.446376 -0.664323 8 1 0 2.640022 -0.963084 -0.846817 9 6 0 -1.952865 -0.990725 -0.684478 10 1 0 -2.016771 -2.027984 -0.939254 11 1 0 -2.846647 -0.426789 -0.517053 12 6 0 -1.837940 1.709397 -0.018885 13 1 0 -2.779525 1.209985 -0.113253 14 1 0 -1.808524 2.747788 0.237587 15 1 0 0.631859 2.460911 -0.799033 16 1 0 0.463853 -1.487125 -1.772563 17 16 0 0.578542 -0.982551 0.625314 18 8 0 0.645820 0.717629 0.937983 19 8 0 -1.054054 -0.915211 0.970275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8839010 1.5618022 1.1255289 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.363523732700 1.752293023573 -0.615252341806 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 H2 Shell 2 S 6 bf 5 - 5 5.161332677585 2.637835198454 -0.346532759742 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 C3 Shell 3 SP 6 bf 6 - 9 1.181496115366 3.098673570636 -0.213669557780 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 10 - 13 -1.215323194209 1.905132557421 -0.434715507843 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 14 - 17 -1.327686254459 -0.695930818735 -1.075854886215 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 18 - 21 0.962507199796 -2.041942171370 -1.481286203628 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 C7 Shell 7 SP 6 bf 22 - 25 3.252210913489 -0.843529062045 -1.255388959203 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 H8 Shell 8 S 6 bf 26 - 26 4.988918552052 -1.819965741198 -1.600251468083 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 C9 Shell 9 SP 6 bf 27 - 30 -3.690380894865 -1.872199517168 -1.293475247617 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 H10 Shell 10 S 6 bf 31 - 31 -3.811145614877 -3.832333787004 -1.774933158246 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 H11 Shell 11 S 6 bf 32 - 32 -5.379383051837 -0.806514840791 -0.977089385393 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 C12 Shell 12 SP 6 bf 33 - 36 -3.473203042814 3.230291995027 -0.035686972540 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 H13 Shell 13 S 6 bf 37 - 37 -5.252540701982 2.286539932204 -0.214017338590 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.417615968349 5.192567695838 0.448974009178 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 H15 Shell 15 S 6 bf 39 - 39 1.194041409154 4.650447729842 -1.509953382778 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 0.876555846617 -2.810258321328 -3.349658431672 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 S17 Shell 17 SPD 6 bf 41 - 49 1.093285185906 -1.856752875735 1.181672393236 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 O18 Shell 18 SP 6 bf 50 - 53 1.220423649624 1.356121387527 1.772531821437 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 O19 Shell 19 SP 6 bf 54 - 57 -1.991872846233 -1.729497552314 1.833553388981 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 380.1299206922 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. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.634022795458 A.U. after 41 cycles NFock= 40 Conv=0.47D-08 -V/T= 1.0179 ********************************************************************** 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 -- -1.43714 -1.20254 -1.10552 -1.01601 -0.95709 Alpha occ. eigenvalues -- -0.93021 -0.89551 -0.82531 -0.79672 -0.75357 Alpha occ. eigenvalues -- -0.67766 -0.66813 -0.64584 -0.60468 -0.57712 Alpha occ. eigenvalues -- -0.56481 -0.54052 -0.51777 -0.51430 -0.50179 Alpha occ. eigenvalues -- -0.47684 -0.46490 -0.44760 -0.43297 -0.38329 Alpha occ. eigenvalues -- -0.36479 -0.33116 -0.32033 -0.24311 Alpha virt. eigenvalues -- -0.04039 -0.01723 0.00491 0.02196 0.05489 Alpha virt. eigenvalues -- 0.06471 0.07149 0.08209 0.10475 0.12492 Alpha virt. eigenvalues -- 0.13629 0.14197 0.15548 0.17044 0.18040 Alpha virt. eigenvalues -- 0.18758 0.19379 0.20146 0.22039 0.22607 Alpha virt. eigenvalues -- 0.23000 0.23224 0.23676 0.24495 0.24628 Alpha virt. eigenvalues -- 0.24642 0.26021 0.26466 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.43714 -1.20254 -1.10552 -1.01601 -0.95709 1 1 C 1S 0.17802 0.31971 0.18647 -0.16949 0.43337 2 1PX -0.09739 -0.15114 0.02810 0.00738 0.01839 3 1PY -0.06705 0.05975 -0.10604 -0.01737 0.08834 4 1PZ 0.02201 0.07080 -0.01449 0.08800 -0.01988 5 2 H 1S 0.03542 0.09942 0.07260 -0.07207 0.22252 6 3 C 1S 0.17114 0.44645 -0.08925 -0.20329 0.16201 7 1PX -0.00040 0.04164 0.13767 0.03943 0.26085 8 1PY -0.12612 -0.17282 0.01656 -0.06833 0.03813 9 1PZ 0.01519 0.08042 -0.02791 0.17130 -0.11128 10 4 C 1S 0.17853 0.18191 -0.34187 -0.29451 -0.23530 11 1PX 0.08554 0.15157 0.05082 0.06258 0.05617 12 1PY -0.09001 0.08271 0.06441 -0.04977 -0.02752 13 1PZ 0.01199 0.04304 -0.02162 0.08567 -0.03802 14 5 C 1S 0.31704 -0.15888 -0.34590 -0.18035 0.00035 15 1PX 0.14505 -0.01103 0.14819 0.04439 -0.07949 16 1PY -0.02825 0.13796 -0.05385 -0.08751 -0.13759 17 1PZ 0.07589 -0.02044 -0.09722 0.10734 0.06199 18 6 C 1S 0.41543 -0.23532 0.19274 -0.13645 -0.11722 19 1PX -0.01428 0.05762 0.23012 -0.02702 -0.06055 20 1PY 0.11075 0.02831 0.01146 -0.04353 -0.01294 21 1PZ 0.15885 -0.07109 0.01929 0.09646 0.01060 22 7 C 1S 0.26182 0.01033 0.35773 -0.16485 0.03938 23 1PX -0.15174 0.04333 -0.05420 0.01841 0.08869 24 1PY -0.00362 0.13329 -0.02031 -0.02362 0.17711 25 1PZ 0.06808 0.02373 0.04227 0.04861 0.01380 26 8 H 1S 0.05964 -0.00601 0.13721 -0.06723 0.01566 27 9 C 1S 0.06901 -0.10280 -0.26339 -0.14400 0.11479 28 1PX 0.06797 -0.06266 -0.09504 -0.02219 0.04116 29 1PY 0.01619 -0.00228 -0.07419 -0.05107 -0.02595 30 1PZ 0.01818 -0.01460 -0.04790 0.02070 0.04124 31 10 H 1S 0.02529 -0.04401 -0.08192 -0.04612 0.05987 32 11 H 1S 0.01602 -0.02546 -0.11477 -0.07872 0.02518 33 12 C 1S 0.02063 0.03907 -0.19792 -0.23664 -0.21346 34 1PX 0.02291 0.04676 -0.07024 -0.07023 -0.06404 35 1PY -0.02026 0.00261 0.07471 0.04514 0.02997 36 1PZ -0.00002 0.00331 0.01338 0.03507 0.00555 37 13 H 1S 0.00887 -0.00111 -0.09255 -0.10026 -0.07610 38 14 H 1S 0.00439 0.02245 -0.06084 -0.08894 -0.08554 39 15 H 1S 0.03675 0.12841 -0.03113 -0.15465 0.11106 40 16 H 1S 0.10032 -0.07702 0.06532 -0.09251 -0.04893 41 17 S 1S 0.47033 -0.20822 0.08466 0.22325 -0.01219 42 1PX -0.06946 0.09939 0.23153 -0.11547 -0.13317 43 1PY 0.11925 0.09845 -0.02114 0.10618 -0.06074 44 1PZ -0.23528 0.10581 -0.11257 0.11089 0.05793 45 1D 0 0.02914 -0.02558 0.03292 -0.02696 -0.02189 46 1D+1 -0.00018 -0.00625 -0.02844 -0.00546 -0.00236 47 1D-1 -0.00782 -0.01097 0.00060 0.01566 -0.00787 48 1D+2 0.00500 -0.02070 -0.01279 -0.00218 0.03445 49 1D-2 0.00021 0.00415 0.01746 0.00183 0.00828 50 18 O 1S 0.21525 0.45317 -0.08985 0.54830 -0.30314 51 1PX -0.01189 0.03615 0.11691 -0.00117 0.12598 52 1PY -0.06191 0.15056 -0.04778 -0.10913 0.04722 53 1PZ -0.14281 -0.21409 0.02005 0.02986 -0.03331 54 19 O 1S 0.11634 -0.14466 -0.32392 0.30988 0.50238 55 1PX 0.09533 -0.06364 -0.04345 0.12928 0.04945 56 1PY 0.02321 0.01147 -0.04566 -0.00842 -0.03326 57 1PZ -0.08598 0.07077 0.12702 0.01483 -0.06021 6 7 8 9 10 O O O O O Eigenvalues -- -0.93021 -0.89551 -0.82531 -0.79672 -0.75357 1 1 C 1S 0.08836 0.17776 -0.12570 0.08201 -0.20374 2 1PX 0.02978 0.14873 -0.05329 -0.01304 -0.11728 3 1PY -0.03576 -0.22264 0.07790 0.19255 -0.09134 4 1PZ 0.04982 -0.01878 0.04909 0.09410 -0.03636 5 2 H 1S 0.04919 0.10328 -0.06113 0.08451 -0.18673 6 3 C 1S -0.16434 -0.26695 0.14922 0.10157 0.16178 7 1PX 0.15810 0.01566 -0.01393 0.15610 -0.20537 8 1PY -0.07902 -0.03222 0.07756 0.12289 0.03176 9 1PZ 0.11629 0.01271 0.13504 -0.05944 -0.07937 10 4 C 1S -0.22465 0.09004 -0.12252 -0.13382 0.07456 11 1PX -0.03518 -0.26428 -0.05118 -0.10581 0.20844 12 1PY -0.15886 0.00038 0.28679 0.14257 0.04150 13 1PZ -0.03105 0.02646 0.09129 0.01382 0.01350 14 5 C 1S 0.25572 -0.09368 -0.24057 -0.10899 -0.14418 15 1PX -0.18460 -0.18896 -0.08802 -0.03876 -0.20454 16 1PY -0.14337 0.12734 -0.23686 -0.14732 0.06151 17 1PZ -0.13192 0.08725 -0.04925 0.01446 0.08095 18 6 C 1S 0.05557 -0.21771 0.25065 -0.09935 -0.19219 19 1PX -0.09373 0.21553 0.15367 -0.12285 0.26514 20 1PY 0.00933 0.03874 -0.18696 -0.10076 -0.01386 21 1PZ -0.12030 0.05905 -0.11516 0.31960 0.20239 22 7 C 1S 0.03518 0.32586 0.07925 -0.29520 0.13481 23 1PX 0.02476 0.12771 -0.04988 -0.02951 0.01663 24 1PY 0.04558 0.09663 -0.22103 0.02259 -0.12295 25 1PZ -0.01056 0.08046 -0.08192 0.16500 0.07695 26 8 H 1S 0.01904 0.17250 0.07905 -0.17600 0.09217 27 9 C 1S 0.47237 0.10136 0.17567 0.13201 0.33992 28 1PX 0.07428 -0.07048 -0.05714 -0.05770 -0.13630 29 1PY 0.01949 0.06826 -0.08489 -0.04391 -0.04676 30 1PZ -0.02266 0.03931 0.01079 -0.03099 0.01194 31 10 H 1S 0.21103 0.01116 0.13381 0.09035 0.19472 32 11 H 1S 0.18811 0.11959 0.10033 0.08558 0.19747 33 12 C 1S -0.17883 0.36661 0.25060 0.23209 -0.31611 34 1PX -0.09793 -0.00982 -0.02079 -0.06209 0.08096 35 1PY -0.02339 -0.05818 0.07550 0.05513 -0.03870 36 1PZ -0.00049 -0.01367 0.01953 0.00178 -0.00367 37 13 H 1S -0.01738 0.20281 0.12094 0.13522 -0.16291 38 14 H 1S -0.09754 0.14191 0.16318 0.14227 -0.17529 39 15 H 1S -0.13278 -0.13064 0.07389 0.12294 0.10699 40 16 H 1S 0.08267 -0.12751 0.20455 -0.17221 -0.18369 41 17 S 1S -0.20166 0.08647 -0.05301 0.38438 0.16403 42 1PX 0.10200 0.09478 0.01899 0.00847 0.11352 43 1PY 0.03719 0.11969 -0.17998 -0.03910 -0.00022 44 1PZ -0.02826 0.09192 -0.07567 -0.02414 -0.00079 45 1D 0 0.00182 -0.03059 0.02756 0.01245 -0.00619 46 1D+1 0.02547 -0.03544 -0.02571 0.01999 -0.03690 47 1D-1 0.00108 0.00124 0.01843 0.02410 0.00131 48 1D+2 -0.02121 -0.00278 0.02217 -0.01333 -0.00349 49 1D-2 0.00722 0.01029 0.01124 0.01161 0.00007 50 18 O 1S 0.29159 0.09271 0.16533 -0.02166 -0.11710 51 1PX 0.11234 0.05353 0.03439 0.11813 -0.12072 52 1PY 0.02770 -0.19417 0.26996 -0.10148 -0.04865 53 1PZ 0.01846 0.07649 0.02104 0.02716 -0.07655 54 19 O 1S -0.30452 0.17682 0.30975 -0.37922 -0.01716 55 1PX -0.16061 -0.02143 -0.07660 0.10395 -0.04503 56 1PY 0.00246 0.04758 -0.09974 -0.04861 -0.00138 57 1PZ -0.09812 0.00589 0.01681 -0.02845 -0.02116 11 12 13 14 15 O O O O O Eigenvalues -- -0.67766 -0.66813 -0.64584 -0.60468 -0.57712 1 1 C 1S -0.00619 0.08279 0.02021 -0.14362 0.05129 2 1PX -0.02418 0.38690 -0.10387 -0.18359 0.04263 3 1PY -0.00613 -0.04684 -0.32846 -0.15941 -0.10268 4 1PZ 0.15941 -0.05550 -0.09174 -0.01903 0.15373 5 2 H 1S -0.01333 0.25298 -0.15672 -0.23995 0.03827 6 3 C 1S -0.08913 -0.00155 -0.08406 0.11653 -0.09178 7 1PX 0.07517 -0.23699 -0.18780 0.00513 -0.08624 8 1PY -0.24107 0.08640 -0.23127 0.20414 -0.02084 9 1PZ 0.35059 0.12195 0.04021 -0.08137 -0.00238 10 4 C 1S 0.00951 0.09759 -0.06882 -0.16772 0.21655 11 1PX -0.06240 0.06191 0.17868 0.01131 -0.19723 12 1PY -0.10751 0.15122 0.16819 0.07431 0.23365 13 1PZ 0.08937 0.12625 0.07847 -0.03354 -0.11562 14 5 C 1S 0.01551 0.03330 -0.09077 0.18201 -0.01661 15 1PX -0.06012 -0.00012 0.20461 -0.12393 -0.09083 16 1PY 0.05233 -0.16191 -0.20575 -0.21700 -0.03818 17 1PZ 0.13965 0.04207 -0.05905 0.02856 -0.17018 18 6 C 1S -0.04907 -0.03917 -0.04272 -0.11830 0.04436 19 1PX 0.05661 -0.16959 -0.21554 -0.04982 -0.03301 20 1PY -0.04685 -0.16076 0.17314 0.16666 -0.06059 21 1PZ 0.30643 0.07249 -0.00928 0.16444 0.03654 22 7 C 1S -0.02658 0.11020 0.02543 0.15764 -0.09546 23 1PX 0.00533 0.39534 -0.04357 0.08968 -0.15617 24 1PY -0.05895 0.01828 0.34198 0.00705 0.10619 25 1PZ 0.11490 -0.03263 0.03443 0.06106 0.20946 26 8 H 1S -0.01147 0.25439 -0.11459 0.11782 -0.19358 27 9 C 1S -0.09055 -0.01076 0.10250 -0.11590 0.00715 28 1PX 0.03323 0.13388 -0.07576 0.37747 0.17258 29 1PY 0.08165 -0.10118 -0.24517 0.08619 -0.11948 30 1PZ 0.09056 -0.02369 -0.06794 0.10649 -0.04903 31 10 H 1S -0.11022 0.05077 0.21235 -0.15883 0.08114 32 11 H 1S -0.02578 -0.12554 0.00967 -0.23020 -0.16653 33 12 C 1S 0.00680 -0.06359 0.12185 0.06535 -0.06393 34 1PX -0.02776 0.18167 -0.05105 -0.04612 0.44250 35 1PY -0.07105 0.04603 0.19756 0.18491 -0.06583 36 1PZ 0.02381 0.03725 0.06612 0.02651 -0.10626 37 13 H 1S 0.03345 -0.15661 0.02998 -0.01652 -0.28702 38 14 H 1S -0.03817 0.00188 0.18585 0.15627 -0.09381 39 15 H 1S -0.28784 0.01435 -0.18334 0.20283 -0.05921 40 16 H 1S -0.17871 -0.00601 -0.05441 -0.19142 0.01926 41 17 S 1S -0.03476 0.07632 -0.08977 -0.13351 0.03562 42 1PX 0.04101 -0.11840 -0.08320 0.10310 0.18076 43 1PY 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0.84525 39 15 H 1S 0.00000 0.00000 0.00000 0.78886 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.70476 41 17 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 S 1S 1.80271 42 1PX 0.00000 0.98504 43 1PY 0.00000 0.00000 0.88121 44 1PZ 0.00000 0.00000 0.00000 0.83664 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08925 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1D+1 0.07133 47 1D-1 0.00000 0.04719 48 1D+2 0.00000 0.00000 0.09155 49 1D-2 0.00000 0.00000 0.00000 0.02515 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.90808 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 1PX 1.67307 52 1PY 0.00000 1.30805 53 1PZ 0.00000 0.00000 1.60140 54 19 O 1S 0.00000 0.00000 0.00000 1.96750 55 1PX 0.00000 0.00000 0.00000 0.00000 1.31896 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 1.76748 57 1PZ 0.00000 1.56676 Gross orbital populations: 1 1 1 C 1S 1.11477 2 1PX 1.01896 3 1PY 0.97250 4 1PZ 0.75409 5 2 H 1S 0.85024 6 3 C 1S 1.04406 7 1PX 0.99966 8 1PY 1.13990 9 1PZ 0.90271 10 4 C 1S 1.08369 11 1PX 0.94565 12 1PY 0.94425 13 1PZ 0.97604 14 5 C 1S 1.05378 15 1PX 0.93597 16 1PY 0.94749 17 1PZ 0.85495 18 6 C 1S 1.03736 19 1PX 1.03162 20 1PY 1.29153 21 1PZ 1.21613 22 7 C 1S 1.04898 23 1PX 1.03768 24 1PY 1.03697 25 1PZ 1.46573 26 8 H 1S 0.78894 27 9 C 1S 1.13015 28 1PX 1.04067 29 1PY 1.09728 30 1PZ 1.05651 31 10 H 1S 0.84358 32 11 H 1S 0.82141 33 12 C 1S 1.12456 34 1PX 1.04253 35 1PY 1.10443 36 1PZ 1.12924 37 13 H 1S 0.83576 38 14 H 1S 0.84525 39 15 H 1S 0.78886 40 16 H 1S 0.70476 41 17 S 1S 1.80271 42 1PX 0.98504 43 1PY 0.88121 44 1PZ 0.83664 45 1D 0 0.08925 46 1D+1 0.07133 47 1D-1 0.04719 48 1D+2 0.09155 49 1D-2 0.02515 50 18 O 1S 1.90808 51 1PX 1.67307 52 1PY 1.30805 53 1PZ 1.60140 54 19 O 1S 1.96750 55 1PX 1.31896 56 1PY 1.76748 57 1PZ 1.56676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.860314 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850238 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.086335 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.949627 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.792190 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.576637 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 4.589362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.788944 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.324604 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843583 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.821414 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.400762 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835755 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845245 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.788863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.704765 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830076 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.490593 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.620693 Mulliken charges: 1 1 C 0.139686 2 H 0.149762 3 C -0.086335 4 C 0.050373 5 C 0.207810 6 C -0.576637 7 C -0.589362 8 H 0.211056 9 C -0.324604 10 H 0.156417 11 H 0.178586 12 C -0.400762 13 H 0.164245 14 H 0.154755 15 H 0.211137 16 H 0.295235 17 S 1.169924 18 O -0.490593 19 O -0.620693 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.289449 3 C 0.124802 4 C 0.050373 5 C 0.207810 6 C -0.281402 7 C -0.378306 9 C 0.010399 12 C -0.081762 17 S 1.169924 18 O -0.490593 19 O -0.620693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3078 Y= 0.1019 Z= -3.1791 Tot= 4.5890 N-N= 3.801299206922D+02 E-N=-6.852615655161D+02 KE=-3.533579316039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.437135 -1.284058 2 O -1.202540 -1.083169 3 O -1.105518 -1.065898 4 O -1.016010 -0.917161 5 O -0.957095 -0.877041 6 O -0.930211 -0.883563 7 O -0.895509 -0.873078 8 O -0.825309 -0.773285 9 O -0.796722 -0.737437 10 O -0.753569 -0.750566 11 O -0.677657 -0.566462 12 O -0.668135 -0.610192 13 O -0.645842 -0.596707 14 O -0.604676 -0.590195 15 O -0.577122 -0.549484 16 O -0.564810 -0.498543 17 O -0.540516 -0.472880 18 O -0.517771 -0.497246 19 O -0.514301 -0.463989 20 O -0.501786 -0.473665 21 O -0.476835 -0.465511 22 O -0.464898 -0.434420 23 O -0.447598 -0.395427 24 O -0.432971 -0.379110 25 O -0.383292 -0.300642 26 O -0.364793 -0.292003 27 O -0.331158 -0.301423 28 O -0.320331 -0.313215 29 O -0.243109 -0.221528 30 V -0.040388 -0.218127 31 V -0.017234 -0.224761 32 V 0.004911 -0.223582 33 V 0.021963 -0.208538 34 V 0.054890 -0.205348 35 V 0.064707 -0.139480 36 V 0.071494 -0.183447 37 V 0.082092 -0.217037 38 V 0.104750 -0.208548 39 V 0.124922 -0.197894 40 V 0.136286 -0.192978 41 V 0.141970 -0.186498 42 V 0.155481 -0.222284 43 V 0.170443 -0.206268 44 V 0.180401 -0.249427 45 V 0.187579 -0.245881 46 V 0.193787 -0.235069 47 V 0.201457 -0.200227 48 V 0.220389 -0.244249 49 V 0.226074 -0.249468 50 V 0.230003 -0.238051 51 V 0.232238 -0.172902 52 V 0.236756 -0.111278 53 V 0.244953 -0.133211 54 V 0.246281 -0.234851 55 V 0.246417 -0.143221 56 V 0.260209 -0.252416 57 V 0.264662 -0.100803 Total kinetic energy from orbitals=-3.533579316039D+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 -0.080699517 -0.102268678 0.027117296 2 1 -0.014806182 -0.001243072 -0.003612245 3 6 0.011143755 0.064755198 0.108418193 4 6 0.116847290 0.159213075 0.095926589 5 6 0.160074641 0.108344207 0.100110863 6 6 0.124011654 -0.139631967 0.323977764 7 6 -0.196717947 -0.033902870 0.057168617 8 1 -0.007918462 -0.014140561 0.006157887 9 6 0.032743693 -0.017656258 0.013559248 10 1 0.006844553 0.000684858 0.003195595 11 1 0.008965003 0.001323763 0.002882277 12 6 -0.039469100 -0.038916371 0.006480867 13 1 0.002185065 0.006833170 -0.003660764 14 1 0.004129221 0.003141505 -0.001058370 15 1 -0.029067641 0.057151153 -0.013221416 16 1 0.023721509 -0.040843699 0.017273368 17 16 -0.026825133 -0.058753083 -0.520912200 18 8 -0.097460031 0.056355079 -0.190186393 19 8 0.002297629 -0.010445449 -0.029617176 ------------------------------------------------------------------- Cartesian Forces: Max 0.520912200 RMS 0.106783161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.502267933 RMS 0.072577813 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01847 0.01861 0.01957 0.02070 0.02070 Eigenvalues --- 0.02070 0.02070 0.02172 0.02304 0.02383 Eigenvalues --- 0.02973 0.03759 0.04311 0.05978 0.06379 Eigenvalues --- 0.08409 0.10597 0.13119 0.14974 0.15278 Eigenvalues --- 0.15972 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17914 0.20458 0.22346 0.25000 Eigenvalues --- 0.25000 0.26068 0.35302 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38574 0.39575 0.39757 0.42330 Eigenvalues --- 0.43531 0.45389 0.45389 0.45784 0.48985 Eigenvalues --- 1.04305 RFO step: Lambda=-5.03136986D-01 EMin= 1.84670588D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.454 Iteration 1 RMS(Cart)= 0.06295228 RMS(Int)= 0.00131375 Iteration 2 RMS(Cart)= 0.00138358 RMS(Int)= 0.00024905 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00024903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01498 0.00000 0.00777 0.00777 2.02978 R2 2.59524 0.15672 0.00000 0.06798 0.06781 2.66305 R3 2.67590 0.02010 0.00000 0.00521 0.00492 2.68082 R4 2.68666 0.14498 0.00000 0.06896 0.06882 2.75548 R5 2.02201 0.02716 0.00000 0.01409 0.01409 2.03610 R6 2.64254 0.22099 0.00000 0.09915 0.09938 2.74191 R7 2.68127 0.10091 0.00000 0.04532 0.04507 2.72634 R8 2.64826 -0.04178 0.00000 -0.01983 -0.01983 2.62844 R9 2.68721 0.22547 0.00000 0.10904 0.10894 2.79616 R10 2.64826 0.04821 0.00000 0.02288 0.02288 2.67114 R11 2.59422 0.20523 0.00000 0.09096 0.09085 2.68506 R12 2.02201 0.04187 0.00000 0.02172 0.02172 2.04373 R13 2.67259 0.50227 0.00000 0.14610 0.14627 2.81886 R14 2.02201 0.01633 0.00000 0.00847 0.00847 2.03048 R15 2.02201 0.00298 0.00000 0.00155 0.00155 2.02355 R16 2.02201 0.00547 0.00000 0.00284 0.00284 2.02484 R17 2.02201 0.00215 0.00000 0.00111 0.00111 2.02312 R18 2.02201 0.00069 0.00000 0.00036 0.00036 2.02237 R19 3.26923 0.12276 0.00000 0.07622 0.07676 3.34599 R20 3.15584 0.00103 0.00000 0.00052 0.00052 3.15636 A1 2.09415 0.00207 0.00000 0.00302 0.00323 2.09738 A2 2.08705 0.00000 0.00000 0.00100 0.00119 2.08824 A3 2.10053 -0.00178 0.00000 -0.00407 -0.00448 2.09606 A4 2.10235 0.05058 0.00000 0.03297 0.03298 2.13533 A5 1.86892 -0.00518 0.00000 -0.00129 -0.00095 1.86797 A6 1.33030 0.00203 0.00000 -0.00433 -0.00509 1.32521 A7 1.86892 -0.04209 0.00000 -0.02425 -0.02441 1.84450 A8 1.35107 0.09771 0.00000 0.06126 0.06109 1.41216 A9 2.08061 -0.01875 0.00000 -0.01368 -0.01369 2.06692 A10 2.12459 -0.01068 0.00000 -0.00525 -0.00527 2.11932 A11 2.07798 0.02943 0.00000 0.01893 0.01891 2.09689 A12 2.07862 -0.03592 0.00000 -0.02340 -0.02335 2.05527 A13 2.08050 0.04105 0.00000 0.02563 0.02559 2.10609 A14 2.12407 -0.00513 0.00000 -0.00222 -0.00226 2.12182 A15 2.10330 0.02644 0.00000 0.02225 0.02202 2.12532 A16 1.86869 -0.05688 0.00000 -0.04226 -0.04183 1.82686 A17 1.42697 0.08225 0.00000 0.06254 0.06249 1.48946 A18 1.86869 0.01273 0.00000 0.00498 0.00491 1.87361 A19 1.40812 -0.00823 0.00000 -0.00132 -0.00214 1.40597 A20 2.82115 -0.03451 0.00000 -0.02778 -0.02760 2.79356 A21 2.10096 -0.02057 0.00000 -0.01406 -0.01442 2.08655 A22 2.06408 0.01086 0.00000 0.00745 0.00763 2.07171 A23 2.11782 0.00971 0.00000 0.00671 0.00688 2.12470 A24 2.09836 0.00348 0.00000 0.00239 0.00238 2.10074 A25 2.09241 0.00556 0.00000 0.00381 0.00381 2.09622 A26 2.09241 -0.00905 0.00000 -0.00620 -0.00620 2.08621 A27 2.09836 0.00576 0.00000 0.00395 0.00394 2.10230 A28 2.09241 0.00232 0.00000 0.00159 0.00159 2.09400 A29 2.09241 -0.00808 0.00000 -0.00553 -0.00553 2.08688 A30 1.82356 -0.10564 0.00000 -0.03974 -0.03914 1.78443 A31 1.73227 0.04053 0.00000 0.02882 0.02897 1.76125 A32 1.53184 0.01808 0.00000 0.00937 0.01014 1.54199 A33 2.10789 0.01838 0.00000 -0.00874 -0.00847 2.09942 A34 3.19922 -0.00315 0.00000 -0.00561 -0.00604 3.19318 A35 2.99103 -0.07421 0.00000 -0.04728 -0.04715 2.94388 D1 -3.08321 -0.04044 0.00000 -0.02538 -0.02542 -3.10863 D2 1.06213 -0.01529 0.00000 -0.01524 -0.01526 1.04686 D3 -1.92890 0.05892 0.00000 0.03204 0.03189 -1.89701 D4 0.00018 -0.03466 0.00000 -0.02629 -0.02654 -0.02636 D5 -2.13766 -0.00951 0.00000 -0.01615 -0.01638 -2.15404 D6 1.15449 0.06470 0.00000 0.03112 0.03077 1.18526 D7 3.08358 -0.00104 0.00000 -0.00864 -0.00885 3.07473 D8 -0.08457 -0.00084 0.00000 -0.00457 -0.00460 -0.08916 D9 -0.00005 -0.00686 0.00000 -0.00779 -0.00781 -0.00786 D10 3.11499 -0.00666 0.00000 -0.00373 -0.00355 3.11144 D11 -0.00007 0.03717 0.00000 0.02842 0.02853 0.02846 D12 3.14145 0.02715 0.00000 0.01770 0.01792 -3.12381 D13 2.13777 0.02983 0.00000 0.02936 0.02929 2.16707 D14 -1.00390 0.01982 0.00000 0.01864 0.01869 -0.98520 D15 -1.14354 -0.01252 0.00000 0.00502 0.00483 -1.13872 D16 1.99797 -0.02254 0.00000 -0.00570 -0.00578 1.99220 D17 -1.09362 -0.01548 0.00000 -0.01306 -0.01330 -1.10692 D18 1.10765 -0.00505 0.00000 -0.00256 -0.00191 1.10574 D19 -0.00017 0.00080 0.00000 0.00263 0.00268 0.00251 D20 3.14150 -0.00546 0.00000 -0.00307 -0.00306 3.13845 D21 3.14150 0.01054 0.00000 0.01306 0.01314 -3.12854 D22 -0.00001 0.00429 0.00000 0.00736 0.00740 0.00739 D23 -3.14155 0.00820 0.00000 0.00813 0.00816 -3.13339 D24 0.00004 0.00407 0.00000 0.00455 0.00459 0.00463 D25 -0.00004 -0.00180 0.00000 -0.00258 -0.00262 -0.00265 D26 3.14156 -0.00593 0.00000 -0.00616 -0.00620 3.13536 D27 0.00030 -0.04187 0.00000 -0.03638 -0.03647 -0.03617 D28 -2.13774 -0.02807 0.00000 -0.02190 -0.02164 -2.15938 D29 1.29219 -0.00640 0.00000 -0.00415 -0.00419 1.28800 D30 -3.14138 -0.03545 0.00000 -0.03053 -0.03068 3.11113 D31 1.00377 -0.02165 0.00000 -0.01605 -0.01585 0.98793 D32 -1.84948 0.00002 0.00000 0.00170 0.00160 -1.84788 D33 -3.14128 0.00042 0.00000 0.00051 0.00056 -3.14072 D34 0.00032 0.00574 0.00000 0.00512 0.00517 0.00549 D35 0.00040 -0.00600 0.00000 -0.00535 -0.00540 -0.00500 D36 -3.14120 -0.00068 0.00000 -0.00074 -0.00079 3.14120 D37 -0.00019 0.04534 0.00000 0.03930 0.03952 0.03933 D38 -3.11440 0.04514 0.00000 0.03511 0.03514 -3.07926 D39 2.13785 -0.00201 0.00000 0.00206 0.00237 2.14022 D40 -0.97636 -0.00221 0.00000 -0.00213 -0.00201 -0.97837 D41 -1.30246 -0.03977 0.00000 -0.02795 -0.02776 -1.33021 D42 1.86652 -0.03997 0.00000 -0.03214 -0.03214 1.83438 D43 -1.08130 0.00353 0.00000 0.00296 0.00243 -1.07887 D44 0.49082 0.01567 0.00000 0.01373 0.01292 0.50373 D45 1.06424 0.00982 0.00000 0.00863 0.00898 1.07322 D46 2.63636 0.02196 0.00000 0.01939 0.01946 2.65582 D47 3.10152 -0.01946 0.00000 -0.01561 -0.01532 3.08620 D48 -1.60954 -0.00732 0.00000 -0.00484 -0.00484 -1.61438 D49 -0.00019 0.00139 0.00000 -0.00052 -0.00075 -0.00094 D50 -1.72774 -0.04494 0.00000 -0.03263 -0.03264 -1.76039 Item Value Threshold Converged? Maximum Force 0.502268 0.000450 NO RMS Force 0.072578 0.000300 NO Maximum Displacement 0.371552 0.001800 NO RMS Displacement 0.063082 0.001200 NO Predicted change in Energy=-2.033460D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.193122 0.154799 0.011762 2 1 0 -7.266137 0.151114 -0.036653 3 6 0 -5.487766 1.374727 -0.000863 4 6 0 -4.031011 1.433868 0.022230 5 6 0 -3.293273 0.194039 0.023188 6 6 0 -4.065891 -1.067621 -0.002754 7 6 0 -5.486624 -1.075387 0.015761 8 1 0 -6.046370 -1.991765 0.053848 9 6 0 -1.879882 0.196056 0.041300 10 1 0 -1.337236 -0.727084 0.041120 11 1 0 -1.343951 1.123718 0.059601 12 6 0 -3.354532 2.649162 0.030322 13 1 0 -2.284281 2.674372 0.039755 14 1 0 -3.904384 3.567274 0.023813 15 1 0 -5.815740 1.937692 0.857283 16 1 0 -3.729020 -1.613069 0.868241 17 16 0 -4.331121 -0.733671 -1.432171 18 8 0 -5.214185 0.795565 -1.302785 19 8 0 -2.961915 0.144741 -1.810964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074114 0.000000 3 C 1.409223 2.158961 0.000000 4 C 2.512141 3.480656 1.458138 0.000000 5 C 2.900137 3.973547 2.492068 1.442718 0.000000 6 C 2.453494 3.424623 2.826093 2.501857 1.479662 7 C 1.418630 2.161879 2.450171 2.900898 2.534223 8 H 2.151986 2.467378 3.412961 3.974624 3.515427 9 C 4.313538 5.387006 3.795770 2.481914 1.413508 10 H 4.935403 5.994093 4.652556 3.453476 2.162145 11 H 4.945255 6.002293 4.151851 2.705159 2.159973 12 C 3.778860 4.641700 2.485125 1.390909 2.455897 13 H 4.650599 5.584941 3.457318 2.142481 2.677759 14 H 4.108948 4.793244 2.704620 2.137161 3.428143 15 H 2.008987 2.468731 1.077455 2.033817 3.177874 16 H 3.151303 4.054920 3.574278 3.176596 2.041968 17 S 2.518207 3.368179 2.798538 2.627465 2.013912 18 O 1.759811 2.495780 1.450958 1.887590 2.410381 19 O 3.709869 4.655594 3.342044 2.483025 1.864495 6 7 8 9 10 6 C 0.000000 7 C 1.420874 0.000000 8 H 2.186217 1.074484 0.000000 9 C 2.525362 3.824369 4.705990 0.000000 10 H 2.750173 4.164058 4.876016 1.070819 0.000000 11 H 3.494970 4.690386 5.640835 1.071501 1.850906 12 C 3.784389 4.291653 5.365142 2.862244 3.933019 13 H 4.144690 4.931153 5.993860 2.511094 3.530836 14 H 4.637784 4.904880 5.957510 3.932432 5.003204 15 H 3.582394 3.145651 4.017379 4.380651 5.274861 16 H 1.081494 2.026080 2.485309 2.715893 2.681367 17 S 1.491677 1.883736 2.594828 3.007338 3.336762 18 O 2.545608 2.305048 3.209703 3.644660 4.376673 19 O 2.440944 3.346609 4.189994 2.145765 2.613403 11 12 13 14 15 11 H 0.000000 12 C 2.523940 0.000000 13 H 1.813600 1.070590 0.000000 14 H 3.539500 1.070191 1.849935 0.000000 15 H 4.614732 2.692136 3.698953 2.646411 0.000000 16 H 3.719201 4.359927 4.599545 5.251644 4.118548 17 S 3.820793 3.812633 4.239207 4.560714 3.818622 18 O 4.116125 2.944708 3.730505 3.340331 2.516390 19 O 2.659928 3.133146 3.206771 3.996046 4.298667 16 17 18 19 16 H 0.000000 17 S 2.535304 0.000000 18 O 3.566593 1.770622 0.000000 19 O 3.294919 1.670275 2.398861 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 1.759195 1.027834 -0.358713 2 1 0 2.694803 1.536613 -0.219064 3 6 0 0.545889 1.685607 -0.073872 4 6 0 -0.748407 1.027553 -0.207779 5 6 0 -0.776377 -0.356591 -0.613728 6 6 0 0.518263 -1.026718 -0.867178 7 6 0 1.753376 -0.332199 -0.762183 8 1 0 2.688950 -0.803608 -1.000912 9 6 0 -2.004549 -1.041951 -0.754729 10 1 0 -2.019549 -2.069539 -1.055548 11 1 0 -2.928521 -0.533701 -0.564809 12 6 0 -1.935658 1.701471 0.058490 13 1 0 -2.877083 1.200841 -0.037680 14 1 0 -1.911511 2.726555 0.364967 15 1 0 0.499411 2.552279 -0.712331 16 1 0 0.441438 -1.396700 -1.880509 17 16 0 0.671884 -1.023496 0.616565 18 8 0 0.674990 0.707321 0.989880 19 8 0 -0.926049 -1.075678 1.099997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7365947 1.4595283 1.0727566 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 372.2982761047 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 -0.019129 -0.015066 -0.020337 Ang= -3.64 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) = 0.428499232455 A.U. after 22 cycles NFock= 21 Conv=0.87D-08 -V/T= 1.0123 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 -0.032869839 -0.095739713 0.022664662 2 1 -0.010277118 0.001290487 -0.004385419 3 6 0.046390224 0.010543012 0.059972392 4 6 0.090960705 0.094944945 0.067574062 5 6 0.135039814 0.057433210 0.103249823 6 6 0.076949838 -0.061831078 0.207329451 7 6 -0.135611223 -0.001624825 0.054748984 8 1 -0.001805794 -0.008762652 0.005488776 9 6 -0.044256919 -0.012954949 0.033266040 10 1 0.003602886 0.001953666 0.000686230 11 1 0.003660258 -0.000939187 -0.003256769 12 6 -0.037489519 -0.040892747 0.004953231 13 1 0.002454527 0.005015122 -0.004086907 14 1 0.003976431 0.004118861 -0.000394990 15 1 -0.027532103 0.052582235 -0.021857572 16 1 0.018997224 -0.031076757 0.004527019 17 16 0.076570383 0.018305930 -0.344634066 18 8 -0.092716506 0.061092094 -0.124336938 19 8 -0.076043267 -0.053457655 -0.061508007 ------------------------------------------------------------------- Cartesian Forces: Max 0.344634066 RMS 0.075162438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.372280263 RMS 0.054683033 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.06D-01 DEPred=-2.03D-01 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7855D-01 Trust test= 1.01D+00 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01835 0.01859 0.01967 0.02067 0.02070 Eigenvalues --- 0.02070 0.02071 0.02172 0.02304 0.02394 Eigenvalues --- 0.02837 0.03710 0.04289 0.06005 0.06462 Eigenvalues --- 0.07721 0.09244 0.11728 0.13297 0.15405 Eigenvalues --- 0.15970 0.15996 0.15999 0.16000 0.16000 Eigenvalues --- 0.16009 0.18816 0.20510 0.22165 0.24997 Eigenvalues --- 0.25084 0.26460 0.35802 0.36746 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37240 0.37549 0.38739 0.40455 0.42755 Eigenvalues --- 0.43989 0.45221 0.45829 0.46289 0.71971 Eigenvalues --- 1.51294 RFO step: Lambda=-2.09110840D-01 EMin= 1.83485559D-02 Quartic linear search produced a step of 0.80572. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.13121413 RMS(Int)= 0.02681130 Iteration 2 RMS(Cart)= 0.05136867 RMS(Int)= 0.00300839 Iteration 3 RMS(Cart)= 0.00269672 RMS(Int)= 0.00169785 Iteration 4 RMS(Cart)= 0.00001322 RMS(Int)= 0.00169783 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00169783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 0.01046 0.00626 0.00662 0.01289 2.04267 R2 2.66305 0.10360 0.05464 0.06911 0.12363 2.78668 R3 2.68082 -0.01572 0.00396 -0.04516 -0.04199 2.63883 R4 2.75548 0.08329 0.05545 0.03872 0.09309 2.84857 R5 2.03610 0.01845 0.01135 0.01096 0.02232 2.05841 R6 2.74191 0.13738 0.08007 0.07051 0.15235 2.89426 R7 2.72634 0.04074 0.03631 -0.01028 0.02375 2.75009 R8 2.62844 -0.04285 -0.01597 -0.04475 -0.06072 2.56772 R9 2.79616 0.11085 0.08778 0.01305 0.09978 2.89593 R10 2.67114 -0.03661 0.01844 -0.10171 -0.08327 2.58787 R11 2.68506 0.12240 0.07320 0.06815 0.14068 2.82574 R12 2.04373 0.02524 0.01750 0.01040 0.02790 2.07163 R13 2.81886 0.37228 0.11785 0.26063 0.37868 3.19754 R14 2.03048 0.00861 0.00683 0.00154 0.00837 2.03885 R15 2.02355 0.00014 0.00125 -0.00262 -0.00138 2.02218 R16 2.02484 0.00096 0.00229 -0.00338 -0.00110 2.02375 R17 2.02312 0.00254 0.00090 0.00306 0.00395 2.02707 R18 2.02237 0.00149 0.00029 0.00236 0.00265 2.02501 R19 3.34599 0.08641 0.06185 0.05005 0.11506 3.46105 R20 3.15636 -0.07650 0.00042 -0.14988 -0.14946 3.00690 A1 2.09738 -0.00141 0.00260 -0.01166 -0.00846 2.08892 A2 2.08824 0.00162 0.00096 0.00255 0.00407 2.09230 A3 2.09606 -0.00009 -0.00361 0.00931 0.00449 2.10055 A4 2.13533 0.02506 0.02657 -0.01278 0.01475 2.15008 A5 1.86797 0.00539 -0.00076 0.01943 0.01949 1.88745 A6 1.32521 -0.01133 -0.00410 -0.03043 -0.03656 1.28865 A7 1.84450 -0.03353 -0.01967 -0.02311 -0.04346 1.80105 A8 1.41216 0.09138 0.04922 0.07827 0.12761 1.53977 A9 2.06692 -0.01420 -0.01103 0.00001 -0.01171 2.05522 A10 2.11932 -0.00757 -0.00425 -0.00725 -0.01119 2.10813 A11 2.09689 0.02172 0.01524 0.00741 0.02295 2.11984 A12 2.05527 -0.01519 -0.01881 0.00853 -0.01113 2.04413 A13 2.10609 0.02245 0.02062 -0.00088 0.02006 2.12615 A14 2.12182 -0.00730 -0.00182 -0.00771 -0.00914 2.11267 A15 2.12532 0.01783 0.01775 -0.00205 0.01621 2.14152 A16 1.82686 -0.04930 -0.03371 -0.03278 -0.06552 1.76134 A17 1.48946 0.07277 0.05035 0.04715 0.09594 1.58540 A18 1.87361 0.01281 0.00396 0.02100 0.02457 1.89818 A19 1.40597 -0.01305 -0.00173 -0.03090 -0.03484 1.37114 A20 2.79356 -0.02632 -0.02224 -0.00262 -0.02252 2.77103 A21 2.08655 -0.01556 -0.01161 -0.00402 -0.01741 2.06913 A22 2.07171 0.01088 0.00614 0.01042 0.01748 2.08919 A23 2.12470 0.00469 0.00554 -0.00658 -0.00017 2.12453 A24 2.10074 0.00310 0.00192 0.00225 0.00400 2.10474 A25 2.09622 0.00212 0.00307 -0.00546 -0.00256 2.09367 A26 2.08621 -0.00521 -0.00500 0.00336 -0.00180 2.08442 A27 2.10230 0.00295 0.00318 -0.00329 -0.00011 2.10219 A28 2.09400 0.00411 0.00128 0.00803 0.00930 2.10330 A29 2.08688 -0.00707 -0.00446 -0.00474 -0.00920 2.07768 A30 1.78443 -0.07903 -0.03153 -0.03318 -0.06074 1.72369 A31 1.76125 0.13049 0.02334 0.33313 0.35769 2.11894 A32 1.54199 0.01086 0.00817 0.00000 0.01941 1.56140 A33 2.09942 0.00903 -0.00682 -0.01203 -0.01947 2.07995 A34 3.19318 -0.00594 -0.00487 -0.01100 -0.01707 3.17610 A35 2.94388 -0.07312 -0.03799 -0.05986 -0.09718 2.84670 D1 -3.10863 -0.03724 -0.02048 -0.02344 -0.04367 3.13088 D2 1.04686 -0.01414 -0.01230 0.00045 -0.01193 1.03494 D3 -1.89701 0.05898 0.02569 0.06031 0.08525 -1.81176 D4 -0.02636 -0.03470 -0.02138 -0.01939 -0.04158 -0.06794 D5 -2.15404 -0.01160 -0.01320 0.00450 -0.00984 -2.16388 D6 1.18526 0.06151 0.02479 0.06436 0.08734 1.27261 D7 3.07473 0.00013 -0.00713 0.01863 0.01082 3.08555 D8 -0.08916 0.00060 -0.00370 0.00933 0.00571 -0.08345 D9 -0.00786 -0.00229 -0.00629 0.01508 0.00915 0.00129 D10 3.11144 -0.00182 -0.00286 0.00579 0.00404 3.11548 D11 0.02846 0.03047 0.02298 -0.00810 0.01469 0.04314 D12 -3.12381 0.02474 0.01444 0.01010 0.02364 -3.10018 D13 2.16707 0.02527 0.02360 -0.01191 0.01200 2.17906 D14 -0.98520 0.01954 0.01506 0.00628 0.02095 -0.96426 D15 -1.13872 -0.01323 0.00389 -0.03454 -0.02799 -1.16671 D16 1.99220 -0.01896 -0.00465 -0.01635 -0.01904 1.97316 D17 -1.10692 -0.02213 -0.01072 -0.03682 -0.04692 -1.15384 D18 1.10574 -0.02967 -0.00154 -0.07296 -0.07099 1.03475 D19 0.00251 0.00893 0.00216 0.03773 0.03967 0.04218 D20 3.13845 0.00093 -0.00246 0.02617 0.02258 -3.12216 D21 -3.12854 0.01476 0.01059 0.01987 0.03087 -3.09767 D22 0.00739 0.00677 0.00597 0.00831 0.01379 0.02118 D23 -3.13339 0.00660 0.00658 -0.00598 0.00095 -3.13243 D24 0.00463 0.00265 0.00370 -0.00677 -0.00272 0.00190 D25 -0.00265 0.00056 -0.00211 0.01248 0.01002 0.00737 D26 3.13536 -0.00340 -0.00499 0.01169 0.00634 -3.14148 D27 -0.03617 -0.04528 -0.02939 -0.04318 -0.07320 -0.10937 D28 -2.15938 -0.03121 -0.01744 -0.04126 -0.05947 -2.21885 D29 1.28800 -0.01724 -0.00338 -0.04870 -0.05490 1.23310 D30 3.11113 -0.03731 -0.02472 -0.03152 -0.05635 3.05478 D31 0.98793 -0.02324 -0.01277 -0.02961 -0.04262 0.94531 D32 -1.84788 -0.00927 0.00129 -0.03705 -0.03805 -1.88593 D33 -3.14072 0.00363 0.00045 0.01645 0.01739 -3.12332 D34 0.00549 0.00127 0.00417 -0.02086 -0.01619 -0.01071 D35 -0.00500 -0.00470 -0.00435 0.00449 -0.00036 -0.00536 D36 3.14120 -0.00706 -0.00063 -0.03282 -0.03395 3.10725 D37 0.03933 0.04253 0.03184 0.01657 0.04850 0.08783 D38 -3.07926 0.04197 0.02831 0.02593 0.05349 -3.02578 D39 2.14022 -0.00112 0.00191 -0.01128 -0.00843 2.13179 D40 -0.97837 -0.00168 -0.00162 -0.00192 -0.00344 -0.98181 D41 -1.33021 -0.03177 -0.02236 -0.02064 -0.04031 -1.37053 D42 1.83438 -0.03233 -0.02589 -0.01128 -0.03532 1.79906 D43 -1.07887 -0.00028 0.00196 -0.00990 -0.00880 -1.08767 D44 0.50373 0.02420 0.01041 0.05665 0.06243 0.56617 D45 1.07322 0.00249 0.00723 -0.01754 -0.00976 1.06346 D46 2.65582 0.02697 0.01568 0.04901 0.06147 2.71729 D47 3.08620 -0.02556 -0.01235 -0.04633 -0.05663 3.02957 D48 -1.61438 -0.00108 -0.00390 0.02022 0.01461 -1.59978 D49 -0.00094 0.01959 -0.00060 0.05649 0.05398 0.05304 D50 -1.76039 -0.11534 -0.02630 -0.28401 -0.31106 -2.07144 Item Value Threshold Converged? Maximum Force 0.372280 0.000450 NO RMS Force 0.054683 0.000300 NO Maximum Displacement 1.378884 0.001800 NO RMS Displacement 0.176627 0.001200 NO Predicted change in Energy=-3.672135D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.197484 0.118615 0.018624 2 1 0 -7.277297 0.124434 -0.030210 3 6 0 -5.458357 1.394389 -0.007447 4 6 0 -3.955316 1.478999 0.069763 5 6 0 -3.207942 0.231271 0.119382 6 6 0 -4.013388 -1.069476 0.031337 7 6 0 -5.508463 -1.095830 0.037011 8 1 0 -6.059423 -2.022441 0.080487 9 6 0 -1.841854 0.211125 0.213048 10 1 0 -1.310866 -0.717749 0.231379 11 1 0 -1.294168 1.130951 0.241861 12 6 0 -3.326649 2.683427 0.089861 13 1 0 -2.256329 2.737203 0.136428 14 1 0 -3.892084 3.592939 0.052753 15 1 0 -5.785003 1.993052 0.841907 16 1 0 -3.648090 -1.600313 0.918214 17 16 0 -4.360445 -0.773394 -1.598072 18 8 0 -5.304620 0.783896 -1.403654 19 8 0 -3.328662 -0.012568 -2.540638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080933 0.000000 3 C 1.474647 2.218523 0.000000 4 C 2.623085 3.588927 1.507400 0.000000 5 C 2.993359 4.073504 2.536394 1.455284 0.000000 6 C 2.486362 3.475962 2.856584 2.549426 1.532462 7 C 1.396411 2.149962 2.491119 3.007172 2.657137 8 H 2.146395 2.470738 3.470409 4.085029 3.634787 9 C 4.360948 5.441574 3.811538 2.468755 1.369443 10 H 4.962238 6.031252 4.660456 3.441647 2.124166 11 H 5.011702 6.073296 4.179955 2.689324 2.118243 12 C 3.850328 4.708553 2.493044 1.358776 2.455205 13 H 4.733242 5.662547 3.475174 2.115201 2.680588 14 H 4.169767 4.847378 2.700085 2.114955 3.431224 15 H 2.088408 2.545439 1.089265 2.051393 3.204240 16 H 3.203651 4.128608 3.619690 3.208803 2.046109 17 S 2.604630 3.431080 2.904269 2.831797 2.299405 18 O 1.806289 2.492528 1.531577 2.115359 2.649734 19 O 3.846709 4.681104 3.596135 3.071101 2.673900 6 7 8 9 10 6 C 0.000000 7 C 1.495318 0.000000 8 H 2.257613 1.078914 0.000000 9 C 2.527552 3.896555 4.774335 0.000000 10 H 2.732646 4.219069 4.926843 1.070090 0.000000 11 H 3.504334 4.770828 5.716430 1.070920 1.848805 12 C 3.815668 4.364159 5.441813 2.886532 3.956186 13 H 4.193937 5.027763 6.092689 2.561002 3.583240 14 H 4.664043 4.959585 6.019188 3.958005 5.027587 15 H 3.629700 3.203986 4.096249 4.372545 5.266791 16 H 1.096258 2.119436 2.587374 2.653498 2.591000 17 S 1.692065 2.023711 2.695219 3.254648 3.556673 18 O 2.676092 2.377065 3.263117 3.864264 4.569282 19 O 2.863732 3.545316 4.285667 3.137423 3.500409 11 12 13 14 15 11 H 0.000000 12 C 2.562082 0.000000 13 H 1.875344 1.072681 0.000000 14 H 3.584176 1.071591 1.847967 0.000000 15 H 4.612035 2.661896 3.674643 2.601066 0.000000 16 H 3.668542 4.374920 4.621929 5.270524 4.181446 17 S 4.051412 3.983398 4.445231 4.691423 3.954249 18 O 4.348780 3.122686 3.934378 3.465126 2.595259 19 O 3.631681 3.766685 3.984698 4.476919 4.636565 16 17 18 19 16 H 0.000000 17 S 2.742798 0.000000 18 O 3.717474 1.831507 0.000000 19 O 3.819244 1.591183 2.414849 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 1.410755 1.453483 -0.430807 2 1 0 2.222410 2.154140 -0.294019 3 6 0 0.073920 1.770874 0.104655 4 6 0 -1.115770 0.858578 -0.052214 5 6 0 -0.908018 -0.417166 -0.720921 6 6 0 0.521602 -0.750784 -1.160610 7 6 0 1.648863 0.225654 -1.051860 8 1 0 2.624328 0.013994 -1.461401 9 6 0 -1.934704 -1.299424 -0.928074 10 1 0 -1.756596 -2.239525 -1.407218 11 1 0 -2.921197 -1.061949 -0.585574 12 6 0 -2.337357 1.221358 0.419367 13 1 0 -3.178454 0.564302 0.312224 14 1 0 -2.473205 2.164617 0.909380 15 1 0 -0.263123 2.699911 -0.353372 16 1 0 0.362989 -0.989672 -2.218701 17 16 0 0.994268 -0.961938 0.450317 18 8 0 0.680726 0.737127 1.058009 19 8 0 -0.015874 -1.523408 1.544040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4769939 1.2713922 1.0235990 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 359.8900136973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988330 -0.061572 -0.067528 -0.121870 Ang= -17.52 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) = 0.210676428412 A.U. after 18 cycles NFock= 17 Conv=0.85D-08 -V/T= 1.0061 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 0.003606038 -0.043053990 0.017165879 2 1 -0.004262281 0.004631876 -0.002147984 3 6 0.057178349 -0.051515255 0.012789675 4 6 0.023861804 0.030950938 0.032448064 5 6 0.040143356 0.001625998 0.029743732 6 6 0.018857992 0.026200869 0.057366573 7 6 -0.038738169 0.008505962 0.037588163 8 1 0.005192714 -0.004051531 0.003817712 9 6 -0.043746957 -0.007973923 -0.001133083 10 1 0.006879136 -0.000471272 0.000806429 11 1 0.007782624 0.000811482 -0.000438923 12 6 -0.021077778 -0.021901428 0.001491630 13 1 0.003601446 0.006585837 -0.002843963 14 1 0.003326795 0.006176500 -0.000305720 15 1 -0.026560480 0.039430603 -0.030701601 16 1 0.008821308 -0.027273004 -0.014783499 17 16 0.064076466 0.025358273 -0.161439380 18 8 -0.057047684 0.057294079 -0.034157439 19 8 -0.051894678 -0.051332013 0.054733734 ------------------------------------------------------------------- Cartesian Forces: Max 0.161439380 RMS 0.036263778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098150357 RMS 0.018108100 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.18D-01 DEPred=-3.67D-01 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 8.4853D-01 2.3666D+00 Trust test= 5.93D-01 RLast= 7.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Linear search step of 1.346 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18300735 RMS(Int)= 0.08702137 Iteration 2 RMS(Cart)= 0.07876103 RMS(Int)= 0.04649171 Iteration 3 RMS(Cart)= 0.06341023 RMS(Int)= 0.01085440 Iteration 4 RMS(Cart)= 0.01049588 RMS(Int)= 0.00482210 Iteration 5 RMS(Cart)= 0.00017450 RMS(Int)= 0.00481925 Iteration 6 RMS(Cart)= 0.00000046 RMS(Int)= 0.00481925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04267 0.00438 0.02577 0.00000 0.02577 2.06844 R2 2.78668 0.02691 0.24727 0.00000 0.24366 3.03034 R3 2.63883 -0.01888 -0.08398 0.00000 -0.09149 2.54735 R4 2.84857 0.01491 0.18618 0.00000 0.18452 3.03309 R5 2.05841 0.00570 0.04463 0.00000 0.04463 2.10304 R6 2.89426 0.02567 0.30470 0.00000 0.30867 3.20293 R7 2.75009 0.01230 0.04750 0.00000 0.04079 2.79088 R8 2.56772 -0.01467 -0.12144 0.00000 -0.12144 2.44627 R9 2.89593 0.01121 0.19956 0.00000 0.19505 3.09099 R10 2.58787 -0.02895 -0.16654 0.00000 -0.16654 2.42133 R11 2.82574 0.02195 0.28136 0.00000 0.27776 3.10350 R12 2.07163 0.00419 0.05580 0.00000 0.05580 2.12743 R13 3.19754 0.09815 0.75736 0.00000 0.76098 3.95853 R14 2.03885 0.00098 0.01674 0.00000 0.01674 2.05559 R15 2.02218 0.00384 -0.00275 0.00000 -0.00275 2.01942 R16 2.02375 0.00467 -0.00220 0.00000 -0.00220 2.02155 R17 2.02707 0.00380 0.00791 0.00000 0.00791 2.03498 R18 2.02501 0.00350 0.00529 0.00000 0.00529 2.03030 R19 3.46105 0.04109 0.23011 0.00000 0.24410 3.70514 R20 3.00690 -0.09062 -0.29892 0.00000 -0.29892 2.70798 A1 2.08892 -0.00467 -0.01693 0.00000 -0.01391 2.07500 A2 2.09230 0.00456 0.00813 0.00000 0.01088 2.10318 A3 2.10055 -0.00011 0.00899 0.00000 0.00297 2.10351 A4 2.15008 0.00598 0.02951 0.00000 0.03640 2.18648 A5 1.88745 -0.00021 0.03897 0.00000 0.04259 1.93005 A6 1.28865 0.01513 -0.07312 0.00000 -0.08241 1.20624 A7 1.80105 0.00036 -0.08691 0.00000 -0.09021 1.71084 A8 1.53977 0.02218 0.25522 0.00000 0.25392 1.79369 A9 2.05522 -0.00845 -0.02341 0.00000 -0.02777 2.02745 A10 2.10813 -0.00690 -0.02238 0.00000 -0.02029 2.08784 A11 2.11984 0.01534 0.04589 0.00000 0.04798 2.16782 A12 2.04413 -0.00299 -0.02227 0.00000 -0.03161 2.01252 A13 2.12615 0.01218 0.04013 0.00000 0.04397 2.17012 A14 2.11267 -0.00928 -0.01829 0.00000 -0.01370 2.09897 A15 2.14152 0.00740 0.03241 0.00000 0.03744 2.17897 A16 1.76134 0.00023 -0.13105 0.00000 -0.12647 1.63486 A17 1.58540 0.00961 0.19189 0.00000 0.18433 1.76973 A18 1.89818 -0.00541 0.04914 0.00000 0.04414 1.94231 A19 1.37114 0.01000 -0.06967 0.00000 -0.07475 1.29639 A20 2.77103 -0.01772 -0.04504 0.00000 -0.03622 2.73482 A21 2.06913 -0.00395 -0.03483 0.00000 -0.04088 2.02825 A22 2.08919 0.00894 0.03495 0.00000 0.03809 2.12727 A23 2.12453 -0.00478 -0.00035 0.00000 0.00260 2.12713 A24 2.10474 0.00359 0.00801 0.00000 0.00705 2.11179 A25 2.09367 0.00450 -0.00511 0.00000 -0.00607 2.08759 A26 2.08442 -0.00810 -0.00359 0.00000 -0.00456 2.07986 A27 2.10219 0.00457 -0.00023 0.00000 -0.00024 2.10195 A28 2.10330 0.00386 0.01860 0.00000 0.01859 2.12189 A29 2.07768 -0.00845 -0.01841 0.00000 -0.01842 2.05926 A30 1.72369 -0.01668 -0.12147 0.00000 -0.11188 1.61181 A31 2.11894 -0.00478 0.71538 0.00000 0.71805 2.83699 A32 1.56140 0.01549 0.03882 0.00000 0.03816 1.59956 A33 2.07995 -0.01143 -0.03894 0.00000 -0.03753 2.04242 A34 3.17610 0.01492 -0.03414 0.00000 -0.03981 3.13629 A35 2.84670 -0.04167 -0.19436 0.00000 -0.18984 2.65686 D1 3.13088 -0.01139 -0.08735 0.00000 -0.08501 3.04586 D2 1.03494 -0.01622 -0.02385 0.00000 -0.02474 1.01019 D3 -1.81176 0.02544 0.17051 0.00000 0.16510 -1.64666 D4 -0.06794 -0.01567 -0.08317 0.00000 -0.08599 -0.15393 D5 -2.16388 -0.02051 -0.01967 0.00000 -0.02572 -2.18960 D6 1.27261 0.02116 0.17469 0.00000 0.16412 1.43672 D7 3.08555 -0.00689 0.02163 0.00000 0.01801 3.10356 D8 -0.08345 0.00141 0.01142 0.00000 0.01100 -0.07245 D9 0.00129 -0.00230 0.01830 0.00000 0.01982 0.02112 D10 3.11548 0.00601 0.00809 0.00000 0.01282 3.12829 D11 0.04314 0.01705 0.02937 0.00000 0.02679 0.06993 D12 -3.10018 0.01116 0.04727 0.00000 0.04099 -3.05919 D13 2.17906 0.02122 0.02399 0.00000 0.02573 2.20479 D14 -0.96426 0.01534 0.04189 0.00000 0.03993 -0.92433 D15 -1.16671 -0.01562 -0.05599 0.00000 -0.04259 -1.20930 D16 1.97316 -0.02150 -0.03809 0.00000 -0.02838 1.94477 D17 -1.15384 0.00492 -0.09384 0.00000 -0.09215 -1.24599 D18 1.03475 -0.00076 -0.14198 0.00000 -0.13078 0.90397 D19 0.04218 -0.00153 0.07934 0.00000 0.07750 0.11968 D20 -3.12216 -0.00657 0.04516 0.00000 0.03999 -3.08217 D21 -3.09767 0.00442 0.06175 0.00000 0.06265 -3.03502 D22 0.02118 -0.00062 0.02757 0.00000 0.02513 0.04631 D23 -3.13243 0.00562 0.00191 0.00000 0.00331 -3.12912 D24 0.00190 0.00273 -0.00545 0.00000 -0.00405 -0.00215 D25 0.00737 -0.00051 0.02004 0.00000 0.01864 0.02601 D26 -3.14148 -0.00340 0.01268 0.00000 0.01128 -3.13020 D27 -0.10937 -0.01641 -0.14640 0.00000 -0.15026 -0.25963 D28 -2.21885 -0.01389 -0.11893 0.00000 -0.12128 -2.34013 D29 1.23310 0.00086 -0.10980 0.00000 -0.11969 1.11341 D30 3.05478 -0.01171 -0.11271 0.00000 -0.11521 2.93957 D31 0.94531 -0.00918 -0.08524 0.00000 -0.08624 0.85907 D32 -1.88593 0.00557 -0.07611 0.00000 -0.08465 -1.97058 D33 -3.12332 0.00217 0.03479 0.00000 0.03672 -3.08660 D34 -0.01071 0.00183 -0.03239 0.00000 -0.03038 -0.04109 D35 -0.00536 -0.00297 -0.00072 0.00000 -0.00273 -0.00809 D36 3.10725 -0.00331 -0.06790 0.00000 -0.06983 3.03743 D37 0.08783 0.01852 0.09700 0.00000 0.09717 0.18500 D38 -3.02578 0.00982 0.10698 0.00000 0.10359 -2.92218 D39 2.13179 0.01925 -0.01686 0.00000 -0.01311 2.11868 D40 -0.98181 0.01054 -0.00688 0.00000 -0.00669 -0.98850 D41 -1.37053 0.00215 -0.08063 0.00000 -0.06947 -1.44000 D42 1.79906 -0.00656 -0.07065 0.00000 -0.06305 1.73601 D43 -1.08767 -0.00440 -0.01760 0.00000 -0.02305 -1.11072 D44 0.56617 0.00261 0.12487 0.00000 0.12239 0.68856 D45 1.06346 -0.00018 -0.01952 0.00000 -0.02249 1.04097 D46 2.71729 0.00682 0.12295 0.00000 0.12295 2.84024 D47 3.02957 -0.00392 -0.11325 0.00000 -0.11337 2.91621 D48 -1.59978 0.00309 0.02921 0.00000 0.03208 -1.56770 D49 0.05304 0.00257 0.10796 0.00000 0.10132 0.15436 D50 -2.07144 0.00611 -0.62211 0.00000 -0.61922 -2.69066 Item Value Threshold Converged? Maximum Force 0.098150 0.000450 NO RMS Force 0.018108 0.000300 NO Maximum Displacement 1.977893 0.001800 NO RMS Displacement 0.317399 0.001200 NO Predicted change in Energy=-4.417160D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.177631 0.044522 -0.022956 2 1 0 -7.270249 0.068400 -0.083770 3 6 0 -5.370018 1.429715 -0.045284 4 6 0 -3.785415 1.582224 0.159513 5 6 0 -3.022069 0.325015 0.293194 6 6 0 -3.879669 -1.044250 0.038083 7 6 0 -5.519247 -1.131497 0.001670 8 1 0 -6.044583 -2.083601 0.029428 9 6 0 -1.763161 0.264888 0.524066 10 1 0 -1.254733 -0.674305 0.561390 11 1 0 -1.194902 1.168513 0.594248 12 6 0 -3.257727 2.763129 0.212129 13 1 0 -2.194654 2.880438 0.337640 14 1 0 -3.855532 3.651064 0.119850 15 1 0 -5.698638 2.087719 0.789910 16 1 0 -3.463009 -1.560746 0.947490 17 16 0 -4.415015 -0.828304 -1.975569 18 8 0 -5.484871 0.771999 -1.603157 19 8 0 -4.375318 -0.526390 -3.375840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094570 0.000000 3 C 1.603588 2.337849 0.000000 4 C 2.849653 3.807220 1.605045 0.000000 5 C 3.183739 4.272586 2.616829 1.476869 0.000000 6 C 2.543576 3.570556 2.889393 2.630969 1.635679 7 C 1.347997 2.124397 2.565985 3.224186 2.905566 8 H 2.132922 2.479149 3.578269 4.308020 3.873835 9 C 4.453688 5.544014 3.832806 2.440858 1.281314 10 H 5.009301 6.095431 4.661601 3.414349 2.047937 11 H 5.145084 6.211265 4.231882 2.659118 2.034862 12 C 3.996489 4.842464 2.511181 1.294511 2.450817 13 H 4.902709 5.817802 3.512003 2.060973 2.686406 14 H 4.291815 4.953507 2.693572 2.070407 3.433265 15 H 2.250519 2.703873 1.112883 2.076860 3.243127 16 H 3.299669 4.267633 3.683087 3.256242 2.044169 17 S 2.771523 3.540529 3.120366 3.281100 2.901332 18 O 1.872478 2.447686 1.694919 2.579074 3.140276 19 O 3.849169 4.424039 3.988531 4.158481 4.002247 6 7 8 9 10 6 C 0.000000 7 C 1.642301 0.000000 8 H 2.401495 1.087773 0.000000 9 C 2.535671 4.041159 4.908222 0.000000 10 H 2.702037 4.325320 5.021132 1.068632 0.000000 11 H 3.523296 4.933676 5.866402 1.069758 1.844081 12 C 3.861766 4.508534 5.593813 2.927839 3.993735 13 H 4.281610 5.221247 6.289566 2.657451 3.683709 14 H 4.696088 5.065057 6.138933 4.000949 5.066352 15 H 3.699070 3.319165 4.254165 4.345270 5.237298 16 H 1.125785 2.303680 2.789397 2.530160 2.410671 17 S 2.094761 2.284892 2.872503 3.804678 4.055522 18 O 2.927303 2.489970 3.336625 4.316638 4.967004 19 O 3.488369 3.616946 4.099658 4.760121 5.026103 11 12 13 14 15 11 H 0.000000 12 C 2.635159 0.000000 13 H 1.999010 1.076865 0.000000 14 H 3.669750 1.074390 1.843858 0.000000 15 H 4.600746 2.597702 3.620892 2.508001 0.000000 16 H 3.566223 4.390762 4.658836 5.291693 4.281841 17 S 4.578249 4.361620 4.902622 4.976800 4.218857 18 O 4.836285 3.495716 4.363225 3.729948 2.739267 19 O 5.361842 4.994344 5.491057 5.471850 5.092957 16 17 18 19 16 H 0.000000 17 S 3.160231 0.000000 18 O 4.004425 1.960676 0.000000 19 O 4.537993 1.432999 2.461570 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 0.700183 1.613689 -0.984301 2 1 0 1.309710 2.510261 -1.135027 3 6 0 -0.513698 1.669045 0.062086 4 6 0 -1.577277 0.493032 0.311010 5 6 0 -1.347721 -0.761138 -0.434312 6 6 0 0.055616 -0.830011 -1.271778 7 6 0 1.006933 0.463482 -1.616776 8 1 0 1.817646 0.403782 -2.339570 9 6 0 -2.130876 -1.774743 -0.402087 10 1 0 -1.887525 -2.675042 -0.923830 11 1 0 -2.997424 -1.753446 0.224829 12 6 0 -2.570317 0.688631 1.118085 13 1 0 -3.285093 -0.095186 1.303468 14 1 0 -2.702324 1.623119 1.631524 15 1 0 -1.232372 2.472477 -0.214526 16 1 0 -0.434457 -1.236155 -2.200362 17 16 0 1.465579 -0.733881 0.274440 18 8 0 0.890008 1.066298 0.796290 19 8 0 2.138184 -0.926253 1.525072 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4282010 0.9222060 0.8365087 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 343.5072245234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969766 0.048896 -0.191554 -0.143077 Ang= 28.25 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) = 0.245031475282 A.U. after 22 cycles NFock= 21 Conv=0.67D-08 -V/T= 1.0072 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 0.028986619 0.053574592 -0.001909636 2 1 0.004908605 0.010171616 0.001303311 3 6 0.043427813 -0.105624003 -0.018152723 4 6 -0.072918995 -0.076522097 -0.009876279 5 6 -0.136517033 -0.038791751 -0.034409019 6 6 -0.042063724 0.063691107 0.004163009 7 6 0.088108293 -0.010305848 0.005985843 8 1 0.014057304 0.002576187 0.002911036 9 6 0.064173899 -0.006788034 0.005447164 10 1 0.011877444 -0.003691320 0.004165440 11 1 0.014157523 0.002379507 0.005093405 12 6 0.013697813 0.045211952 0.000642860 13 1 0.004972201 0.008822184 0.000409319 14 1 0.002966893 0.009130400 -0.000570251 15 1 -0.024951401 0.017051806 -0.041693071 16 1 -0.008524654 -0.020988744 -0.034818498 17 16 -0.024927696 0.006844448 0.043004070 18 8 0.002928696 0.043250707 0.054308496 19 8 0.015640400 0.000007291 0.013995523 ------------------------------------------------------------------- Cartesian Forces: Max 0.136517033 RMS 0.038150619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091970069 RMS 0.021850116 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63762. Iteration 1 RMS(Cart)= 0.12277957 RMS(Int)= 0.04732080 Iteration 2 RMS(Cart)= 0.06910585 RMS(Int)= 0.01226432 Iteration 3 RMS(Cart)= 0.02325550 RMS(Int)= 0.00110128 Iteration 4 RMS(Cart)= 0.00056938 RMS(Int)= 0.00095119 Iteration 5 RMS(Cart)= 0.00000094 RMS(Int)= 0.00095119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06844 -0.00475 -0.01643 0.00000 -0.01643 2.05201 R2 3.03034 -0.06640 -0.15537 0.00000 -0.15448 2.87586 R3 2.54735 0.01612 0.05834 0.00000 0.05989 2.60723 R4 3.03309 -0.05600 -0.11766 0.00000 -0.11749 2.91560 R5 2.10304 -0.01384 -0.02846 0.00000 -0.02846 2.07459 R6 3.20293 -0.07542 -0.19682 0.00000 -0.19718 3.00575 R7 2.79088 -0.00227 -0.02601 0.00000 -0.02490 2.76598 R8 2.44627 0.06646 0.07744 0.00000 0.07744 2.52371 R9 3.09099 -0.06575 -0.12437 0.00000 -0.12352 2.96747 R10 2.42133 0.09166 0.10619 0.00000 0.10619 2.52752 R11 3.10350 -0.09197 -0.17710 0.00000 -0.17648 2.92702 R12 2.12743 -0.02165 -0.03558 0.00000 -0.03558 2.09185 R13 3.95853 -0.04825 -0.48522 0.00000 -0.48651 3.47202 R14 2.05559 -0.00897 -0.01067 0.00000 -0.01067 2.04492 R15 2.01942 0.00904 0.00176 0.00000 0.00176 2.02118 R16 2.02155 0.00986 0.00140 0.00000 0.00140 2.02295 R17 2.03498 0.00592 -0.00504 0.00000 -0.00504 2.02994 R18 2.03030 0.00594 -0.00337 0.00000 -0.00337 2.02693 R19 3.70514 -0.01296 -0.15564 0.00000 -0.15816 3.54698 R20 2.70798 -0.01324 0.19060 0.00000 0.19060 2.89858 A1 2.07500 -0.01079 0.00887 0.00000 0.00833 2.08333 A2 2.10318 0.01025 -0.00694 0.00000 -0.00743 2.09575 A3 2.10351 0.00032 -0.00189 0.00000 -0.00081 2.10270 A4 2.18648 -0.01040 -0.02321 0.00000 -0.02449 2.16199 A5 1.93005 -0.00009 -0.02716 0.00000 -0.02778 1.90227 A6 1.20624 0.01108 0.05254 0.00000 0.05415 1.26039 A7 1.71084 0.01909 0.05752 0.00000 0.05809 1.76893 A8 1.79369 -0.00216 -0.16190 0.00000 -0.16154 1.63215 A9 2.02745 0.00216 0.01770 0.00000 0.01847 2.04592 A10 2.08784 -0.00946 0.01294 0.00000 0.01256 2.10040 A11 2.16782 0.00733 -0.03060 0.00000 -0.03097 2.13685 A12 2.01252 0.00347 0.02016 0.00000 0.02180 2.03432 A13 2.17012 0.00464 -0.02804 0.00000 -0.02876 2.14136 A14 2.09897 -0.00819 0.00874 0.00000 0.00796 2.10694 A15 2.17897 -0.00218 -0.02388 0.00000 -0.02480 2.15417 A16 1.63486 0.01693 0.08064 0.00000 0.07996 1.71482 A17 1.76973 -0.00918 -0.11753 0.00000 -0.11677 1.65296 A18 1.94231 -0.00160 -0.02814 0.00000 -0.02711 1.91520 A19 1.29639 0.00117 0.04766 0.00000 0.04805 1.34443 A20 2.73482 -0.00985 0.02309 0.00000 0.02238 2.75720 A21 2.02825 0.00650 0.02607 0.00000 0.02692 2.05517 A22 2.12727 0.00853 -0.02429 0.00000 -0.02472 2.10255 A23 2.12713 -0.01485 -0.00166 0.00000 -0.00208 2.12505 A24 2.11179 0.00502 -0.00450 0.00000 -0.00435 2.10745 A25 2.08759 0.00921 0.00387 0.00000 0.00402 2.09161 A26 2.07986 -0.01374 0.00291 0.00000 0.00305 2.08291 A27 2.10195 0.00607 0.00015 0.00000 0.00015 2.10210 A28 2.12189 0.00459 -0.01185 0.00000 -0.01185 2.11004 A29 2.05926 -0.01067 0.01174 0.00000 0.01175 2.07100 A30 1.61181 0.00621 0.07134 0.00000 0.07127 1.68308 A31 2.83699 -0.02481 -0.45785 0.00000 -0.45794 2.37905 A32 1.59956 -0.00070 -0.02433 0.00000 -0.01842 1.58114 A33 2.04242 -0.00571 0.02393 0.00000 0.02307 2.06549 A34 3.13629 0.01099 0.02539 0.00000 0.02637 3.16266 A35 2.65686 -0.02834 0.12105 0.00000 0.12028 2.77714 D1 3.04586 0.00226 0.05421 0.00000 0.05378 3.09964 D2 1.01019 -0.01726 0.01578 0.00000 0.01599 1.02618 D3 -1.64666 0.01108 -0.10527 0.00000 -0.10429 -1.75096 D4 -0.15393 -0.00163 0.05483 0.00000 0.05516 -0.09877 D5 -2.18960 -0.02116 0.01640 0.00000 0.01737 -2.17224 D6 1.43672 0.00718 -0.10465 0.00000 -0.10291 1.33381 D7 3.10356 -0.00367 -0.01148 0.00000 -0.01091 3.09264 D8 -0.07245 0.00200 -0.00702 0.00000 -0.00680 -0.07925 D9 0.02112 0.00100 -0.01264 0.00000 -0.01283 0.00828 D10 3.12829 0.00667 -0.00817 0.00000 -0.00872 3.11957 D11 0.06993 0.00314 -0.01708 0.00000 -0.01653 0.05340 D12 -3.05919 0.00020 -0.02613 0.00000 -0.02514 -3.08433 D13 2.20479 0.01431 -0.01640 0.00000 -0.01662 2.18817 D14 -0.92433 0.01136 -0.02546 0.00000 -0.02523 -0.94956 D15 -1.20930 -0.00873 0.02715 0.00000 0.02538 -1.18392 D16 1.94477 -0.01168 0.01810 0.00000 0.01677 1.96154 D17 -1.24599 0.01545 0.05876 0.00000 0.05895 -1.18704 D18 0.90397 0.00522 0.08339 0.00000 0.08231 0.98627 D19 0.11968 -0.00202 -0.04942 0.00000 -0.04917 0.07051 D20 -3.08217 -0.00382 -0.02550 0.00000 -0.02490 -3.10707 D21 -3.03502 0.00094 -0.03995 0.00000 -0.04001 -3.07503 D22 0.04631 -0.00086 -0.01603 0.00000 -0.01574 0.03057 D23 -3.12912 0.00160 -0.00211 0.00000 -0.00226 -3.13139 D24 -0.00215 0.00092 0.00258 0.00000 0.00243 0.00028 D25 0.02601 -0.00154 -0.01188 0.00000 -0.01173 0.01427 D26 -3.13020 -0.00222 -0.00719 0.00000 -0.00704 -3.13724 D27 -0.25963 0.00099 0.09581 0.00000 0.09648 -0.16316 D28 -2.34013 -0.01002 0.07733 0.00000 0.07738 -2.26275 D29 1.11341 -0.00387 0.07632 0.00000 0.07706 1.19047 D30 2.93957 0.00226 0.07346 0.00000 0.07410 3.01367 D31 0.85907 -0.00876 0.05499 0.00000 0.05501 0.91408 D32 -1.97058 -0.00260 0.05397 0.00000 0.05469 -1.91589 D33 -3.08660 -0.00167 -0.02341 0.00000 -0.02365 -3.11025 D34 -0.04109 0.00356 0.01937 0.00000 0.01913 -0.02196 D35 -0.00809 -0.00315 0.00174 0.00000 0.00198 -0.00611 D36 3.03743 0.00208 0.04452 0.00000 0.04476 3.08219 D37 0.18500 0.00044 -0.06196 0.00000 -0.06204 0.12296 D38 -2.92218 -0.00573 -0.06605 0.00000 -0.06573 -2.98791 D39 2.11868 0.02116 0.00836 0.00000 0.00791 2.12659 D40 -0.98850 0.01499 0.00427 0.00000 0.00422 -0.98429 D41 -1.44000 0.01052 0.04430 0.00000 0.04328 -1.39671 D42 1.73601 0.00434 0.04020 0.00000 0.03959 1.77560 D43 -1.11072 0.00478 0.01470 0.00000 0.01573 -1.09499 D44 0.68856 0.00333 -0.07804 0.00000 -0.07925 0.60931 D45 1.04097 0.00445 0.01434 0.00000 0.01506 1.05603 D46 2.84024 0.00300 -0.07840 0.00000 -0.07991 2.76033 D47 2.91621 -0.00118 0.07229 0.00000 0.07310 2.98930 D48 -1.56770 -0.00263 -0.02045 0.00000 -0.02188 -1.58958 D49 0.15436 -0.00485 -0.06461 0.00000 -0.06386 0.09051 D50 -2.69066 0.01936 0.39483 0.00000 0.39370 -2.29696 Item Value Threshold Converged? Maximum Force 0.091970 0.000450 NO RMS Force 0.021850 0.000300 NO Maximum Displacement 1.303774 0.001800 NO RMS Displacement 0.197934 0.001200 NO Predicted change in Energy=-6.191847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.192706 0.090095 0.015989 2 1 0 -7.277364 0.101012 -0.034227 3 6 0 -5.430793 1.407059 -0.017076 4 6 0 -3.896339 1.515988 0.101395 5 6 0 -3.140741 0.265183 0.184763 6 6 0 -3.965526 -1.063884 0.046180 7 6 0 -5.513725 -1.110690 0.041326 8 1 0 -6.055366 -2.046467 0.085362 9 6 0 -1.811416 0.232462 0.328811 10 1 0 -1.287300 -0.699432 0.357745 11 1 0 -1.257113 1.147470 0.367247 12 6 0 -3.305104 2.713146 0.129345 13 1 0 -2.236200 2.790686 0.202367 14 1 0 -3.883451 3.614554 0.070512 15 1 0 -5.757375 2.030014 0.825828 16 1 0 -3.578657 -1.585174 0.942810 17 16 0 -4.380500 -0.799931 -1.724085 18 8 0 -5.371374 0.774663 -1.475320 19 8 0 -3.685391 -0.188222 -2.946936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085875 0.000000 3 C 1.521841 2.261831 0.000000 4 C 2.704397 3.667680 1.542870 0.000000 5 C 3.061638 4.145667 2.566896 1.463692 0.000000 6 C 2.508567 3.511655 2.873424 2.581390 1.570316 7 C 1.379689 2.141111 2.519792 3.085285 2.746753 8 H 2.142095 2.473711 3.511044 4.165662 3.721377 9 C 4.394750 5.479568 3.820891 2.458874 1.337508 10 H 4.980277 6.056007 4.663296 3.432330 2.096580 11 H 5.059793 6.123698 4.199368 2.678059 2.088010 12 C 3.902755 4.756979 2.499171 1.335488 2.454101 13 H 4.793941 5.718711 3.488266 2.095498 2.682662 14 H 4.213958 4.886163 2.697215 2.098833 3.432631 15 H 2.146774 2.602135 1.097823 2.062154 3.220616 16 H 3.240181 4.180701 3.647636 3.228949 2.047004 17 S 2.665350 3.472627 2.981241 2.988356 2.513001 18 O 1.835000 2.482610 1.590576 2.282831 2.826866 19 O 3.891403 4.633552 3.765027 3.498736 3.210882 6 7 8 9 10 6 C 0.000000 7 C 1.548914 0.000000 8 H 2.309641 1.082124 0.000000 9 C 2.529937 3.948899 4.823267 0.000000 10 H 2.720807 4.258159 4.962172 1.069562 0.000000 11 H 3.511221 4.829520 5.770956 1.070499 1.847174 12 C 3.835235 4.416727 5.497254 2.902531 3.971069 13 H 4.227608 5.097925 6.164234 2.596332 3.620149 14 H 4.679220 4.998658 6.063382 3.974744 5.043112 15 H 3.659341 3.246357 4.153888 4.364495 5.258379 16 H 1.106958 2.186846 2.661221 2.608436 2.525303 17 S 1.837312 2.120718 2.762811 3.446798 3.729880 18 O 2.769770 2.423847 3.295808 4.027676 4.713039 19 O 3.131135 3.622632 4.273721 3.797273 4.114984 11 12 13 14 15 11 H 0.000000 12 C 2.588862 0.000000 13 H 1.919884 1.074198 0.000000 14 H 3.615550 1.072605 1.846504 0.000000 15 H 4.608855 2.639203 3.655954 2.567657 0.000000 16 H 3.631554 4.383163 4.636659 5.281191 4.222569 17 S 4.233390 4.115020 4.604538 4.791171 4.050485 18 O 4.523403 3.256092 4.087578 3.559282 2.649563 19 O 4.320233 4.245711 4.570794 4.858532 4.842256 16 17 18 19 16 H 0.000000 17 S 2.893422 0.000000 18 O 3.824921 1.876982 0.000000 19 O 4.134367 1.533861 2.436255 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 1.007315 1.706818 -0.556152 2 1 0 1.685745 2.551003 -0.477351 3 6 0 -0.305724 1.730308 0.212858 4 6 0 -1.367981 0.614069 0.134958 5 6 0 -1.048529 -0.558484 -0.680801 6 6 0 0.387219 -0.602310 -1.315306 7 6 0 1.366693 0.597393 -1.293421 8 1 0 2.290703 0.588588 -1.856555 9 6 0 -1.904033 -1.571615 -0.855747 10 1 0 -1.627528 -2.426910 -1.435382 11 1 0 -2.858875 -1.552050 -0.372154 12 6 0 -2.525389 0.737265 0.789753 13 1 0 -3.262218 -0.043060 0.744187 14 1 0 -2.735483 1.609486 1.377609 15 1 0 -0.888610 2.605674 -0.102097 16 1 0 0.093006 -0.825608 -2.358826 17 16 0 1.255600 -0.808196 0.290695 18 8 0 0.720392 0.831528 1.030910 19 8 0 0.974136 -1.518609 1.620665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4041791 1.1282513 0.9648748 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 352.8663001848 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: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991072 -0.022562 -0.080912 -0.103538 Ang= -15.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990106 -0.079122 0.104427 0.050251 Ang= -16.13 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) = 0.180671803844 A.U. after 18 cycles NFock= 17 Conv=0.56D-08 -V/T= 1.0053 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 0.019508778 -0.008043655 0.011864445 2 1 -0.000482743 0.006806331 -0.000921782 3 6 0.055606697 -0.080028743 -0.005887442 4 6 -0.017765407 -0.008037244 0.014338148 5 6 -0.025663728 -0.021082594 0.004332271 6 6 -0.012599047 0.054113579 0.016184955 7 6 0.015929788 0.007024662 0.026094019 8 1 0.009043647 -0.001350959 0.003080937 9 6 -0.011613726 -0.006631954 -0.003239310 10 1 0.008749583 -0.001377135 0.002095759 11 1 0.010113967 0.001203651 0.001553939 12 6 -0.008851818 -0.001904470 0.000280059 13 1 0.004262843 0.007409451 -0.001614707 14 1 0.003046910 0.007357576 -0.000371681 15 1 -0.026003132 0.030605711 -0.035532436 16 1 0.002599532 -0.025393936 -0.024466493 17 16 0.024605788 0.016807167 -0.081839153 18 8 -0.031266691 0.053887179 0.008379724 19 8 -0.019221240 -0.031364617 0.065668747 ------------------------------------------------------------------- Cartesian Forces: Max 0.081839153 RMS 0.025896782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073572490 RMS 0.013014187 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01853 0.01868 0.01969 0.02070 0.02071 Eigenvalues --- 0.02071 0.02090 0.02167 0.02301 0.02414 Eigenvalues --- 0.03009 0.03819 0.04576 0.05950 0.06800 Eigenvalues --- 0.08126 0.08780 0.13571 0.14518 0.15056 Eigenvalues --- 0.15980 0.15993 0.15999 0.16000 0.16000 Eigenvalues --- 0.16489 0.18861 0.20031 0.22622 0.24988 Eigenvalues --- 0.25087 0.28078 0.34742 0.37103 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37236 Eigenvalues --- 0.37297 0.37384 0.38849 0.41020 0.42683 Eigenvalues --- 0.44761 0.45428 0.46028 0.47767 0.61443 Eigenvalues --- 1.53377 RFO step: Lambda=-7.75751774D-02 EMin= 1.85287948D-02 Quartic linear search produced a step of -0.01370. Iteration 1 RMS(Cart)= 0.07872406 RMS(Int)= 0.00764451 Iteration 2 RMS(Cart)= 0.00780693 RMS(Int)= 0.00099219 Iteration 3 RMS(Cart)= 0.00010248 RMS(Int)= 0.00098648 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00098648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05201 0.00059 -0.00013 0.00182 0.00170 2.05370 R2 2.87586 -0.01414 -0.00122 -0.01870 -0.01869 2.85718 R3 2.60723 -0.01215 0.00043 -0.02993 -0.02904 2.57820 R4 2.91560 -0.01900 -0.00092 -0.03263 -0.03347 2.88213 R5 2.07459 -0.00218 -0.00022 -0.00385 -0.00407 2.07052 R6 3.00575 -0.02319 -0.00153 -0.04840 -0.04953 2.95622 R7 2.76598 0.00352 -0.00022 0.01166 0.01127 2.77725 R8 2.52371 0.01081 0.00060 0.01852 0.01913 2.54283 R9 2.96747 -0.02859 -0.00098 -0.04856 -0.04978 2.91769 R10 2.52752 0.00742 0.00083 0.01417 0.01499 2.54252 R11 2.92702 -0.03105 -0.00139 -0.05356 -0.05578 2.87125 R12 2.09185 -0.00695 -0.00028 -0.01388 -0.01416 2.07769 R13 3.47202 0.01515 -0.00376 0.02800 0.02364 3.49565 R14 2.04492 -0.00323 -0.00008 -0.00655 -0.00663 2.03829 R15 2.02118 0.00554 0.00001 0.01232 0.01233 2.03351 R16 2.02295 0.00632 0.00001 0.01412 0.01413 2.03708 R17 2.02994 0.00467 -0.00004 0.01032 0.01028 2.04022 R18 2.02693 0.00456 -0.00003 0.01005 0.01002 2.03695 R19 3.54698 0.01677 -0.00118 0.04909 0.04778 3.59476 R20 2.89858 -0.07357 0.00148 -0.15383 -0.15235 2.74623 A1 2.08333 -0.00713 0.00008 -0.02984 -0.03077 2.05256 A2 2.09575 0.00657 -0.00005 0.02588 0.02473 2.12049 A3 2.10270 0.00029 -0.00003 0.00113 0.00176 2.10446 A4 2.16199 -0.00234 -0.00016 0.00210 -0.00127 2.16071 A5 1.90227 -0.00064 -0.00020 0.03365 0.03145 1.93372 A6 1.26039 0.01668 0.00039 0.08584 0.08739 1.34779 A7 1.76893 0.01026 0.00044 0.07814 0.07715 1.84608 A8 1.63215 0.00671 -0.00127 0.05190 0.05109 1.68324 A9 2.04592 -0.00422 0.00013 -0.01768 -0.01791 2.02802 A10 2.10040 -0.00760 0.00011 -0.02125 -0.02174 2.07866 A11 2.13685 0.01184 -0.00023 0.03914 0.03827 2.17512 A12 2.03432 -0.00012 0.00013 -0.00587 -0.00615 2.02816 A13 2.14136 0.00922 -0.00021 0.03122 0.03076 2.17213 A14 2.10694 -0.00920 0.00008 -0.02663 -0.02659 2.08035 A15 2.15417 0.00316 -0.00017 0.01391 0.01202 2.16619 A16 1.71482 0.01040 0.00064 0.05712 0.05700 1.77182 A17 1.65296 -0.00227 -0.00093 0.00254 0.00126 1.65422 A18 1.91520 -0.00628 -0.00023 -0.03260 -0.03183 1.88336 A19 1.34443 0.00994 0.00037 0.06177 0.06134 1.40578 A20 2.75720 -0.01481 0.00019 -0.10566 -0.10515 2.65205 A21 2.05517 0.00148 0.00019 -0.00985 -0.01153 2.04364 A22 2.10255 0.00833 -0.00018 0.04287 0.04204 2.14459 A23 2.12505 -0.00957 -0.00001 -0.03081 -0.03130 2.09375 A24 2.10745 0.00416 -0.00004 0.01768 0.01756 2.12500 A25 2.09161 0.00619 0.00003 0.02644 0.02638 2.11799 A26 2.08291 -0.01025 0.00002 -0.04303 -0.04310 2.03982 A27 2.10210 0.00521 0.00000 0.02211 0.02206 2.12416 A28 2.11004 0.00399 -0.00009 0.01654 0.01639 2.12643 A29 2.07100 -0.00922 0.00009 -0.03881 -0.03877 2.03223 A30 1.68308 -0.00269 0.00056 0.02652 0.02673 1.70981 A31 2.37905 -0.02237 -0.00356 -0.11338 -0.11717 2.26189 A32 1.58114 0.00831 -0.00027 0.01543 0.01868 1.59982 A33 2.06549 -0.01165 0.00020 -0.07626 -0.07661 1.98888 A34 3.16266 0.01604 0.00018 0.11949 0.11884 3.28151 A35 2.77714 -0.03381 0.00095 -0.27240 -0.27084 2.50630 D1 3.09964 -0.00447 0.00043 -0.01790 -0.01714 3.08251 D2 1.02618 -0.01670 0.00012 -0.16301 -0.16312 0.86306 D3 -1.75096 0.01711 -0.00083 0.10939 0.10771 -1.64324 D4 -0.09877 -0.00976 0.00042 -0.07438 -0.07292 -0.17169 D5 -2.17224 -0.02199 0.00011 -0.21949 -0.21890 -2.39114 D6 1.33381 0.01181 -0.00084 0.05291 0.05194 1.38575 D7 3.09264 -0.00693 -0.00010 -0.08466 -0.08615 3.00650 D8 -0.07925 0.00160 -0.00006 -0.00370 -0.00299 -0.08224 D9 0.00828 -0.00115 -0.00010 -0.02596 -0.02633 -0.01805 D10 3.11957 0.00738 -0.00006 0.05500 0.05683 -3.10678 D11 0.05340 0.01130 -0.00014 0.09111 0.08991 0.14331 D12 -3.08433 0.00671 -0.00022 0.03231 0.03203 -3.05230 D13 2.18817 0.01832 -0.00012 0.21075 0.21138 2.39955 D14 -0.94956 0.01374 -0.00020 0.15195 0.15349 -0.79606 D15 -1.18392 -0.01400 0.00024 -0.04869 -0.05012 -1.23403 D16 1.96154 -0.01859 0.00016 -0.10749 -0.10800 1.85354 D17 -1.18704 0.01186 0.00045 0.04104 0.03797 -1.14907 D18 0.98627 0.00461 0.00066 0.01271 0.01594 1.00222 D19 0.07051 -0.00220 -0.00039 -0.00985 -0.01128 0.05923 D20 -3.10707 -0.00536 -0.00021 -0.05090 -0.05278 3.12334 D21 -3.07503 0.00244 -0.00031 0.05013 0.05003 -3.02500 D22 0.03057 -0.00071 -0.00013 0.00907 0.00854 0.03911 D23 -3.13139 0.00396 -0.00001 0.04681 0.04734 -3.08405 D24 0.00028 0.00200 0.00002 0.02666 0.02722 0.02751 D25 0.01427 -0.00084 -0.00009 -0.01500 -0.01564 -0.00137 D26 -3.13724 -0.00279 -0.00006 -0.03515 -0.03576 3.11019 D27 -0.16316 -0.00904 0.00074 -0.09115 -0.08977 -0.25292 D28 -2.26275 -0.01133 0.00060 -0.10433 -0.10441 -2.36716 D29 1.19047 0.00120 0.00058 -0.01622 -0.01554 1.17493 D30 3.01367 -0.00635 0.00056 -0.05222 -0.05182 2.96185 D31 0.91408 -0.00864 0.00043 -0.06540 -0.06646 0.84762 D32 -1.91589 0.00389 0.00041 0.02271 0.02241 -1.89348 D33 -3.11025 0.00029 -0.00018 0.00750 0.00739 -3.10286 D34 -0.02196 0.00220 0.00015 0.03018 0.03040 0.00845 D35 -0.00611 -0.00280 0.00001 -0.03474 -0.03480 -0.04091 D36 3.08219 -0.00088 0.00034 -0.01206 -0.01179 3.07040 D37 0.12296 0.01106 -0.00048 0.11105 0.11049 0.23345 D38 -2.98791 0.00209 -0.00052 0.02763 0.02853 -2.95939 D39 2.12659 0.02210 0.00007 0.17095 0.16962 2.29621 D40 -0.98429 0.01313 0.00003 0.08753 0.08767 -0.89662 D41 -1.39671 0.00799 0.00036 0.07006 0.07014 -1.32657 D42 1.77560 -0.00098 0.00032 -0.01337 -0.01181 1.76378 D43 -1.09499 -0.00238 0.00010 -0.00648 -0.00635 -1.10135 D44 0.60931 0.00128 -0.00059 0.01577 0.01452 0.62383 D45 1.05603 0.00085 0.00010 0.00400 0.00373 1.05976 D46 2.76033 0.00450 -0.00059 0.02626 0.02460 2.78493 D47 2.98930 -0.00126 0.00055 -0.00090 -0.00075 2.98855 D48 -1.58958 0.00239 -0.00014 0.02135 0.02012 -1.56946 D49 0.09051 -0.00218 -0.00051 -0.00406 -0.00492 0.08559 D50 -2.29696 0.01944 0.00309 0.10477 0.10690 -2.19006 Item Value Threshold Converged? Maximum Force 0.073572 0.000450 NO RMS Force 0.013014 0.000300 NO Maximum Displacement 0.330852 0.001800 NO RMS Displacement 0.079856 0.001200 NO Predicted change in Energy=-5.826812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.166239 0.071510 0.075263 2 1 0 -7.250248 0.105163 0.005494 3 6 0 -5.416831 1.380875 -0.024501 4 6 0 -3.904660 1.506795 0.129069 5 6 0 -3.152600 0.246174 0.200678 6 6 0 -3.975326 -1.049183 0.030289 7 6 0 -5.491007 -1.113338 0.114939 8 1 0 -5.988355 -2.069636 0.154337 9 6 0 -1.814618 0.163522 0.315501 10 1 0 -1.304845 -0.784063 0.329019 11 1 0 -1.200725 1.047905 0.370619 12 6 0 -3.346319 2.731095 0.126204 13 1 0 -2.276582 2.866995 0.179290 14 1 0 -3.940355 3.626729 0.043436 15 1 0 -5.848027 2.128272 0.650749 16 1 0 -3.564936 -1.677226 0.834011 17 16 0 -4.392366 -0.734612 -1.744242 18 8 0 -5.400688 0.859743 -1.499425 19 8 0 -3.591711 -0.118191 -2.788698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086772 0.000000 3 C 1.511953 2.233776 0.000000 4 C 2.679119 3.629435 1.525156 0.000000 5 C 3.021301 4.104716 2.542635 1.469656 0.000000 6 C 2.461316 3.472498 2.825972 2.558862 1.543975 7 C 1.364323 2.142814 2.499208 3.062971 2.706247 8 H 2.149977 2.518785 3.502091 4.139237 3.661506 9 C 4.359219 5.444775 3.817524 2.491469 1.345441 10 H 4.942626 6.020233 4.660511 3.470886 2.119448 11 H 5.069213 6.133417 4.247651 2.753215 2.116948 12 C 3.876589 4.706458 2.476455 1.345609 2.493573 13 H 4.791137 5.691684 3.480122 2.122099 2.763434 14 H 4.194658 4.833038 2.688580 2.121963 3.474685 15 H 2.159331 2.544709 1.095671 2.105958 3.318159 16 H 3.224989 4.176706 3.676756 3.278772 2.066542 17 S 2.665907 3.454604 2.912443 2.961597 2.506327 18 O 1.920162 2.501008 1.564366 2.304076 2.884565 19 O 3.855704 4.608935 3.635800 3.354382 3.043345 6 7 8 9 10 6 C 0.000000 7 C 1.519398 0.000000 8 H 2.260309 1.078616 0.000000 9 C 2.494125 3.896977 4.736354 0.000000 10 H 2.700185 4.204546 4.859885 1.076089 0.000000 11 H 3.494569 4.810703 5.717276 1.077978 1.835395 12 C 3.833452 4.402213 5.479796 2.995726 4.070023 13 H 4.271344 5.116612 6.176423 2.746040 3.781126 14 H 4.676061 4.987772 6.054352 4.072663 5.146120 15 H 3.740080 3.304934 4.229485 4.499002 5.406081 16 H 1.099467 2.131850 2.547332 2.592454 2.482090 17 S 1.849821 2.192488 2.816749 3.419645 3.719361 18 O 2.831197 2.550956 3.414900 4.079041 4.777157 19 O 2.993425 3.609536 4.267727 3.587962 3.923430 11 12 13 14 15 11 H 0.000000 12 C 2.737963 0.000000 13 H 2.122066 1.079640 0.000000 14 H 3.776633 1.077910 1.834064 0.000000 15 H 4.779444 2.626231 3.677391 2.500683 0.000000 16 H 3.637384 4.470132 4.768486 5.375675 4.441610 17 S 4.223337 4.074790 4.598705 4.735125 4.006374 18 O 4.601321 3.219482 4.075191 3.488439 2.536242 19 O 4.130118 4.083540 4.410198 4.708180 4.686933 16 17 18 19 16 H 0.000000 17 S 2.867150 0.000000 18 O 3.905267 1.902266 0.000000 19 O 3.944024 1.453241 2.427133 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 1.088050 1.603739 -0.677907 2 1 0 1.794002 2.426118 -0.597919 3 6 0 -0.203809 1.711241 0.100260 4 6 0 -1.323375 0.677736 0.032885 5 6 0 -1.020672 -0.559841 -0.699688 6 6 0 0.418669 -0.696812 -1.241349 7 6 0 1.404139 0.455185 -1.342954 8 1 0 2.328927 0.326952 -1.883079 9 6 0 -1.876986 -1.587432 -0.844582 10 1 0 -1.597310 -2.489165 -1.360941 11 1 0 -2.868599 -1.554885 -0.423060 12 6 0 -2.475988 0.918183 0.684294 13 1 0 -3.275868 0.193460 0.708571 14 1 0 -2.639614 1.832071 1.231948 15 1 0 -0.682981 2.681144 -0.073456 16 1 0 0.235845 -1.075917 -2.257067 17 16 0 1.201520 -0.818282 0.430245 18 8 0 0.719945 0.906198 1.072795 19 8 0 0.707694 -1.453607 1.640372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3880949 1.1585672 0.9914951 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 353.9064871017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999058 0.031023 0.020078 0.022767 Ang= 4.98 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) = 0.114451414830 A.U. after 17 cycles NFock= 16 Conv=0.55D-08 -V/T= 1.0033 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 0.004879690 -0.014025179 0.026333027 2 1 -0.000739907 0.004106096 0.001808564 3 6 0.033367022 -0.062230795 -0.021179449 4 6 -0.003872144 0.004295026 0.012287149 5 6 -0.007655346 -0.010734286 0.007086529 6 6 -0.007195655 0.041634558 0.011690015 7 6 0.002969181 0.013917744 0.021985879 8 1 0.004063958 -0.001897080 0.002612958 9 6 -0.014909918 0.000848040 -0.000976447 10 1 0.004386934 0.000715640 0.001190459 11 1 0.003996698 -0.001453002 0.000549492 12 6 -0.005649177 -0.013094509 0.000592154 13 1 0.000161456 0.003522211 -0.000781529 14 1 0.002321434 0.002956886 0.000268701 15 1 -0.016970924 0.018036258 -0.033330429 16 1 0.006238569 -0.022188991 -0.021802697 17 16 -0.004745453 0.011510811 -0.035230917 18 8 -0.008129981 0.035956932 0.014098118 19 8 0.007483566 -0.011876362 0.012798423 ------------------------------------------------------------------- Cartesian Forces: Max 0.062230795 RMS 0.016729331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022478727 RMS 0.008861704 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.62D-02 DEPred=-5.83D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-01 DXNew= 1.4270D+00 2.1243D+00 Trust test= 1.14D+00 RLast= 7.08D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01712 0.01857 0.01938 0.02011 0.02070 Eigenvalues --- 0.02071 0.02077 0.02100 0.02164 0.02310 Eigenvalues --- 0.02588 0.03948 0.04417 0.05918 0.06996 Eigenvalues --- 0.08544 0.09129 0.11632 0.14473 0.14963 Eigenvalues --- 0.15908 0.15987 0.15994 0.16000 0.16007 Eigenvalues --- 0.16510 0.18296 0.19781 0.22419 0.24894 Eigenvalues --- 0.25648 0.27248 0.34146 0.37073 0.37224 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37243 Eigenvalues --- 0.37295 0.37412 0.38645 0.41579 0.42802 Eigenvalues --- 0.45379 0.45802 0.46455 0.57717 0.60194 Eigenvalues --- 1.53301 RFO step: Lambda=-4.89993985D-02 EMin= 1.71188975D-02 Quartic linear search produced a step of 1.39857. Iteration 1 RMS(Cart)= 0.12930636 RMS(Int)= 0.04349870 Iteration 2 RMS(Cart)= 0.04046083 RMS(Int)= 0.00704288 Iteration 3 RMS(Cart)= 0.00286111 RMS(Int)= 0.00642075 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00642075 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00642075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05370 0.00075 0.00237 0.00153 0.00390 2.05761 R2 2.85718 -0.00442 -0.02614 -0.00303 -0.01944 2.83774 R3 2.57820 -0.01693 -0.04061 -0.04686 -0.08007 2.49813 R4 2.88213 -0.00939 -0.04682 -0.01208 -0.06160 2.82052 R5 2.07052 -0.00156 -0.00569 -0.00429 -0.00998 2.06054 R6 2.95622 -0.02122 -0.06927 -0.06349 -0.13094 2.82528 R7 2.77725 -0.00750 0.01576 -0.03679 -0.02155 2.75570 R8 2.54283 -0.00733 0.02675 -0.04205 -0.01530 2.52753 R9 2.91769 -0.01883 -0.06962 -0.03908 -0.10649 2.81120 R10 2.54252 -0.00643 0.02097 -0.03798 -0.01701 2.52550 R11 2.87125 -0.00957 -0.07801 -0.00092 -0.08193 2.78932 R12 2.07769 -0.00093 -0.01980 0.00663 -0.01317 2.06452 R13 3.49565 0.01889 0.03306 -0.00198 0.02597 3.52162 R14 2.03829 -0.00010 -0.00927 0.00480 -0.00447 2.03382 R15 2.03351 0.00146 0.01725 -0.00380 0.01345 2.04696 R16 2.03708 0.00111 0.01977 -0.00693 0.01284 2.04992 R17 2.04022 0.00056 0.01438 -0.00628 0.00811 2.04833 R18 2.03695 0.00116 0.01402 -0.00332 0.01070 2.04765 R19 3.59476 0.00452 0.06682 -0.02655 0.03421 3.62897 R20 2.74623 -0.01011 -0.21307 0.08524 -0.12783 2.61839 A1 2.05256 -0.00147 -0.04303 0.01030 -0.03784 2.01472 A2 2.12049 0.00561 0.03459 0.01730 0.04498 2.16547 A3 2.10446 -0.00496 0.00246 -0.03615 -0.03580 2.06866 A4 2.16071 -0.00019 -0.00178 -0.00348 -0.02793 2.13279 A5 1.93372 -0.00602 0.04399 -0.05073 -0.00936 1.92436 A6 1.34779 0.02248 0.12223 0.16382 0.29315 1.64094 A7 1.84608 0.00870 0.10790 0.01740 0.13210 1.97818 A8 1.68324 -0.00038 0.07145 -0.02388 0.04986 1.73310 A9 2.02802 -0.00107 -0.02505 0.00341 -0.03069 1.99733 A10 2.07866 0.00046 -0.03041 0.02621 -0.00346 2.07519 A11 2.17512 0.00044 0.05352 -0.03037 0.02479 2.19992 A12 2.02816 -0.00187 -0.00861 -0.01414 -0.02586 2.00231 A13 2.17213 0.00061 0.04303 -0.02186 0.02017 2.19230 A14 2.08035 0.00108 -0.03718 0.03426 -0.00248 2.07787 A15 2.16619 0.00069 0.01681 -0.01551 -0.01456 2.15163 A16 1.77182 0.01057 0.07972 0.05411 0.12434 1.89617 A17 1.65422 -0.00407 0.00177 -0.00676 -0.00104 1.65318 A18 1.88336 -0.00807 -0.04452 -0.05499 -0.08104 1.80233 A19 1.40578 0.01350 0.08579 0.10695 0.19049 1.59627 A20 2.65205 -0.01380 -0.14705 -0.09854 -0.24592 2.40613 A21 2.04364 0.00323 -0.01613 0.02084 -0.00959 2.03405 A22 2.14459 0.00229 0.05879 -0.01181 0.04549 2.19008 A23 2.09375 -0.00591 -0.04378 -0.01096 -0.05435 2.03940 A24 2.12500 0.00302 0.02456 0.00941 0.03379 2.15879 A25 2.11799 0.00272 0.03689 -0.00226 0.03446 2.15245 A26 2.03982 -0.00571 -0.06027 -0.00746 -0.06792 1.97190 A27 2.12416 0.00233 0.03085 -0.00126 0.02952 2.15368 A28 2.12643 0.00248 0.02293 0.00560 0.02845 2.15489 A29 2.03223 -0.00481 -0.05423 -0.00371 -0.05801 1.97422 A30 1.70981 -0.00590 0.03738 -0.00439 0.02480 1.73462 A31 2.26189 -0.01865 -0.16386 -0.06943 -0.23473 2.02715 A32 1.59982 0.01220 0.02613 0.05799 0.10613 1.70595 A33 1.98888 -0.00398 -0.10714 -0.00795 -0.11780 1.87109 A34 3.28151 0.01645 0.16621 0.11309 0.28379 3.56530 A35 2.50630 -0.02124 -0.37879 -0.04812 -0.42315 2.08316 D1 3.08251 -0.00616 -0.02397 -0.09047 -0.11448 2.96803 D2 0.86306 -0.01270 -0.22814 -0.05687 -0.28635 0.57671 D3 -1.64324 0.00854 0.15065 -0.00875 0.13680 -1.50645 D4 -0.17169 -0.01385 -0.10198 -0.17371 -0.26883 -0.44052 D5 -2.39114 -0.02039 -0.30615 -0.14011 -0.44070 -2.83184 D6 1.38575 0.00085 0.07264 -0.09199 -0.01755 1.36819 D7 3.00650 -0.00763 -0.12048 -0.03963 -0.16614 2.84036 D8 -0.08224 0.00112 -0.00418 0.00297 0.00031 -0.08193 D9 -0.01805 0.00086 -0.03683 0.04754 0.00853 -0.00952 D10 -3.10678 0.00961 0.07948 0.09014 0.17498 -2.93181 D11 0.14331 0.01394 0.12575 0.13959 0.26085 0.40417 D12 -3.05230 0.01063 0.04480 0.12401 0.16740 -2.88490 D13 2.39955 0.01421 0.29562 0.07887 0.37545 2.77500 D14 -0.79606 0.01089 0.21467 0.06329 0.28200 -0.51407 D15 -1.23403 -0.01286 -0.07009 -0.04187 -0.12075 -1.35478 D16 1.85354 -0.01618 -0.15105 -0.05745 -0.21420 1.63934 D17 -1.14907 0.00613 0.05311 0.03603 0.06792 -1.08115 D18 1.00222 0.00570 0.02230 0.03493 0.07316 1.07537 D19 0.05923 -0.00146 -0.01578 0.00930 -0.01238 0.04685 D20 3.12334 -0.00409 -0.07381 -0.01544 -0.09406 3.02928 D21 -3.02500 0.00206 0.06997 0.02380 0.09003 -2.93497 D22 0.03911 -0.00057 0.01194 -0.00094 0.00836 0.04747 D23 -3.08405 0.00238 0.06620 -0.00418 0.06381 -3.02024 D24 0.02751 0.00206 0.03807 0.02135 0.06121 0.08872 D25 -0.00137 -0.00129 -0.02188 -0.01983 -0.04349 -0.04486 D26 3.11019 -0.00160 -0.05001 0.00570 -0.04609 3.06409 D27 -0.25292 -0.01133 -0.12554 -0.12874 -0.24943 -0.50235 D28 -2.36716 -0.01039 -0.14602 -0.09283 -0.24246 -2.60962 D29 1.17493 0.00224 -0.02174 -0.00390 -0.02161 1.15331 D30 2.96185 -0.00883 -0.07247 -0.10288 -0.17467 2.78719 D31 0.84762 -0.00789 -0.09295 -0.06697 -0.16770 0.67991 D32 -1.89348 0.00473 0.03134 0.02196 0.05314 -1.84034 D33 -3.10286 0.00067 0.01034 0.01749 0.02747 -3.07538 D34 0.00845 0.00166 0.04252 0.00486 0.04702 0.05547 D35 -0.04091 -0.00216 -0.04867 -0.01002 -0.05832 -0.09923 D36 3.07040 -0.00116 -0.01649 -0.02265 -0.03877 3.03163 D37 0.23345 0.01230 0.15452 0.10335 0.25679 0.49024 D38 -2.95939 0.00406 0.03990 0.06199 0.10815 -2.85123 D39 2.29621 0.02012 0.23723 0.11661 0.34431 2.64052 D40 -0.89662 0.01188 0.12261 0.07524 0.19567 -0.70096 D41 -1.32657 0.00821 0.09810 0.03626 0.13057 -1.19600 D42 1.76378 -0.00002 -0.01652 -0.00510 -0.01807 1.74571 D43 -1.10135 -0.00240 -0.00889 0.00273 -0.00618 -1.10753 D44 0.62383 0.00366 0.02031 0.05706 0.07490 0.69873 D45 1.05976 -0.00126 0.00521 -0.01318 -0.01068 1.04908 D46 2.78493 0.00480 0.03441 0.04114 0.07040 2.85533 D47 2.98855 0.00006 -0.00105 0.02236 0.01063 2.99918 D48 -1.56946 0.00612 0.02814 0.07669 0.09171 -1.47775 D49 0.08559 -0.00432 -0.00688 -0.03617 -0.04608 0.03951 D50 -2.19006 0.01312 0.14951 0.02339 0.16579 -2.02427 Item Value Threshold Converged? Maximum Force 0.022479 0.000450 NO RMS Force 0.008862 0.000300 NO Maximum Displacement 0.780945 0.001800 NO RMS Displacement 0.155868 0.001200 NO Predicted change in Energy=-9.214071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.132820 0.049777 0.259282 2 1 0 -7.218593 0.109149 0.203248 3 6 0 -5.399514 1.316874 -0.074978 4 6 0 -3.933931 1.473321 0.160224 5 6 0 -3.194736 0.217631 0.217903 6 6 0 -4.014515 -0.998863 -0.029322 7 6 0 -5.453589 -1.083976 0.287743 8 1 0 -5.884288 -2.069330 0.331269 9 6 0 -1.865786 0.099861 0.295952 10 1 0 -1.344613 -0.849549 0.277654 11 1 0 -1.195796 0.949352 0.374746 12 6 0 -3.400858 2.699503 0.124867 13 1 0 -2.334746 2.888309 0.176482 14 1 0 -3.987949 3.603271 0.012396 15 1 0 -5.982187 2.183939 0.237490 16 1 0 -3.584160 -1.830350 0.533679 17 16 0 -4.382418 -0.577223 -1.806885 18 8 0 -5.380408 1.042342 -1.544507 19 8 0 -3.335536 -0.035507 -2.535208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088838 0.000000 3 C 1.501666 2.201149 0.000000 4 C 2.621336 3.556940 1.492557 0.000000 5 C 2.943166 4.025346 2.480960 1.458251 0.000000 6 C 2.381209 3.398219 2.698693 2.480749 1.487620 7 C 1.321954 2.132118 2.428698 2.977481 2.607964 8 H 2.134846 2.557836 3.444767 4.047657 3.532242 9 C 4.267485 5.353617 3.755787 2.486371 1.336438 10 H 4.871966 5.952166 4.610852 3.480530 2.136679 11 H 5.019639 6.083538 4.243650 2.796059 2.134426 12 C 3.808245 4.614237 2.438489 1.337512 2.492154 13 H 4.742308 5.619289 3.453323 2.135380 2.806033 14 H 4.157973 4.762601 2.688450 2.135757 3.483387 15 H 2.139582 2.415497 1.090388 2.169400 3.411251 16 H 3.178968 4.132789 3.683882 3.343061 2.108457 17 S 2.779583 3.543392 2.760723 2.876698 2.478336 18 O 2.192023 2.702669 1.495075 2.276872 2.926329 19 O 3.954902 4.753756 3.484490 3.146426 2.768307 6 7 8 9 10 6 C 0.000000 7 C 1.476045 0.000000 8 H 2.184486 1.076252 0.000000 9 C 2.435165 3.778077 4.566727 0.000000 10 H 2.691637 4.115671 4.701000 1.083206 0.000000 11 H 3.450216 4.719195 5.576405 1.084773 1.807656 12 C 3.752101 4.307546 5.380688 3.023881 4.104541 13 H 4.239585 5.051595 6.099294 2.830130 3.868098 14 H 4.602400 4.918761 5.989673 4.105833 5.185094 15 H 3.751420 3.310772 4.255429 4.614277 5.541729 16 H 1.092495 2.027886 2.321351 2.595195 2.458271 17 S 1.863562 2.406589 3.008937 3.348701 3.694283 18 O 2.885822 2.807797 3.668096 4.077760 4.815306 19 O 2.769212 3.681642 4.341574 3.192797 3.540993 11 12 13 14 15 11 H 0.000000 12 C 2.826263 0.000000 13 H 2.257447 1.083931 0.000000 14 H 3.869199 1.083570 1.808640 0.000000 15 H 4.944955 2.634720 3.715331 2.458079 0.000000 16 H 3.668282 4.551956 4.894320 5.473484 4.685379 17 S 4.152650 3.928367 4.487384 4.576234 3.789821 18 O 4.604689 3.074348 3.955434 3.304731 2.200204 19 O 3.743830 3.815829 4.111392 4.489614 4.429284 16 17 18 19 16 H 0.000000 17 S 2.772324 0.000000 18 O 3.974635 1.920369 0.000000 19 O 3.563894 1.385595 2.514905 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 1.352634 1.416174 -0.769033 2 1 0 2.159085 2.135953 -0.638185 3 6 0 0.152092 1.626163 0.108238 4 6 0 -1.120258 0.871727 -0.090959 5 6 0 -0.965902 -0.396559 -0.793896 6 6 0 0.437622 -0.751307 -1.136371 7 6 0 1.489797 0.253901 -1.383745 8 1 0 2.379433 -0.086785 -1.884543 9 6 0 -1.929374 -1.302918 -0.984432 10 1 0 -1.766246 -2.262262 -1.460230 11 1 0 -2.956658 -1.156112 -0.668414 12 6 0 -2.230526 1.305109 0.516022 13 1 0 -3.165557 0.756834 0.511868 14 1 0 -2.279427 2.225139 1.086351 15 1 0 -0.000648 2.690262 0.290750 16 1 0 0.434217 -1.342022 -2.055387 17 16 0 0.981075 -0.954010 0.634627 18 8 0 0.719269 0.845969 1.250541 19 8 0 0.078490 -1.574792 1.483061 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3519061 1.2280970 1.0501161 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 356.8240647510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995413 0.002001 0.044740 0.084536 Ang= 10.98 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) = 0.358927593610E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 1.0010 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 -0.021572462 0.012950102 0.012174786 2 1 -0.000763371 0.001542872 0.008585506 3 6 -0.011065519 -0.015929100 -0.037498533 4 6 0.005432286 0.014736280 0.014083219 5 6 0.011908762 0.000046221 0.012212067 6 6 -0.002380296 0.002739130 0.008179154 7 6 -0.003047936 -0.009978911 0.006564360 8 1 -0.002681337 -0.005059914 0.006781368 9 6 0.008148444 0.002771552 0.004704559 10 1 -0.000445935 0.001860043 0.000427724 11 1 -0.001155220 -0.001584250 0.000123319 12 6 0.005201152 0.001962227 0.002808136 13 1 -0.001276461 -0.000181758 0.000190872 14 1 0.000630523 -0.000976042 0.000752170 15 1 -0.004002462 0.009519940 -0.011150351 16 1 0.015211856 -0.015865674 -0.017791192 17 16 -0.066586224 0.002506682 0.009788702 18 8 0.013782154 -0.018697264 0.015176244 19 8 0.054662044 0.017637864 -0.036112113 ------------------------------------------------------------------- Cartesian Forces: Max 0.066586224 RMS 0.016098820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067177442 RMS 0.009630787 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -7.86D-02 DEPred=-9.21D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 2.4000D+00 4.2457D+00 Trust test= 8.53D-01 RLast= 1.42D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01846 0.01875 0.02065 0.02070 0.02070 Eigenvalues --- 0.02075 0.02096 0.02195 0.02211 0.02571 Eigenvalues --- 0.02879 0.03998 0.04484 0.06079 0.07744 Eigenvalues --- 0.08817 0.10141 0.12846 0.14860 0.15237 Eigenvalues --- 0.15643 0.15750 0.15981 0.15997 0.16001 Eigenvalues --- 0.16061 0.16928 0.19122 0.21954 0.24463 Eigenvalues --- 0.25352 0.29535 0.35363 0.36946 0.37221 Eigenvalues --- 0.37230 0.37230 0.37231 0.37235 0.37246 Eigenvalues --- 0.37309 0.37613 0.38292 0.42181 0.43008 Eigenvalues --- 0.45081 0.45682 0.46662 0.58794 0.59865 Eigenvalues --- 1.57723 RFO step: Lambda=-3.24860495D-02 EMin= 1.84621272D-02 Quartic linear search produced a step of 0.20567. Iteration 1 RMS(Cart)= 0.08052004 RMS(Int)= 0.00546419 Iteration 2 RMS(Cart)= 0.00633814 RMS(Int)= 0.00249577 Iteration 3 RMS(Cart)= 0.00002403 RMS(Int)= 0.00249570 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00249570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05761 0.00040 0.00080 -0.00054 0.00026 2.05787 R2 2.83774 0.00682 -0.00400 0.00077 -0.00032 2.83742 R3 2.49813 0.01722 -0.01647 0.05275 0.03948 2.53761 R4 2.82052 0.01965 -0.01267 0.03072 0.01773 2.83825 R5 2.06054 0.00651 -0.00205 0.01423 0.01218 2.07271 R6 2.82528 -0.00960 -0.02693 -0.04127 -0.06811 2.75717 R7 2.75570 0.00841 -0.00443 0.02394 0.02073 2.77643 R8 2.52753 0.00245 -0.00315 0.02010 0.01696 2.54449 R9 2.81120 0.01721 -0.02190 0.01649 -0.00409 2.80711 R10 2.52550 0.00655 -0.00350 0.01409 0.01059 2.53609 R11 2.78932 0.02181 -0.01685 0.02262 0.00575 2.79507 R12 2.06452 0.00890 -0.00271 0.01436 0.01165 2.07616 R13 3.52162 0.02375 0.00534 0.00351 0.00664 3.52826 R14 2.03382 0.00598 -0.00092 0.01118 0.01026 2.04408 R15 2.04696 -0.00185 0.00277 -0.00249 0.00028 2.04724 R16 2.04992 -0.00195 0.00264 -0.00212 0.00052 2.05044 R17 2.04833 -0.00128 0.00167 -0.00024 0.00143 2.04976 R18 2.04765 -0.00123 0.00220 -0.00070 0.00150 2.04915 R19 3.62897 -0.01368 0.00704 -0.06700 -0.06417 3.56480 R20 2.61839 0.06718 -0.02629 0.10917 0.08287 2.70127 A1 2.01472 0.00400 -0.00778 0.01011 0.00251 2.01723 A2 2.16547 0.00151 0.00925 0.00743 0.01691 2.18237 A3 2.06866 -0.00656 -0.00736 -0.01852 -0.02920 2.03946 A4 2.13279 0.00167 -0.00574 -0.03074 -0.04592 2.08687 A5 1.92436 -0.00136 -0.00193 0.02289 0.02239 1.94675 A6 1.64094 0.00453 0.06029 0.02064 0.08419 1.72513 A7 1.97818 -0.00262 0.02717 -0.00145 0.03169 2.00987 A8 1.73310 0.00076 0.01025 0.04603 0.05915 1.79225 A9 1.99733 0.00152 -0.00631 0.00589 -0.00559 1.99174 A10 2.07519 0.00538 -0.00071 0.00935 0.01030 2.08550 A11 2.19992 -0.00742 0.00510 -0.01751 -0.01029 2.18962 A12 2.00231 -0.00375 -0.00532 -0.00376 -0.01215 1.99015 A13 2.19230 -0.00485 0.00415 -0.01386 -0.00842 2.18388 A14 2.07787 0.00811 -0.00051 0.01586 0.01634 2.09421 A15 2.15163 -0.00351 -0.00299 -0.04593 -0.05694 2.09469 A16 1.89617 0.00107 0.02557 0.01270 0.03759 1.93376 A17 1.65318 0.00406 -0.00021 0.04888 0.05297 1.70615 A18 1.80233 0.00394 -0.01667 0.04088 0.03213 1.83446 A19 1.59627 0.00050 0.03918 0.01576 0.05711 1.65338 A20 2.40613 -0.00836 -0.05058 -0.09966 -0.15220 2.25393 A21 2.03405 0.00170 -0.00197 0.01304 0.00502 2.03906 A22 2.19008 -0.00375 0.00936 -0.01200 -0.00093 2.18915 A23 2.03940 0.00143 -0.01118 -0.00159 -0.01117 2.02823 A24 2.15879 0.00068 0.00695 0.00345 0.01039 2.16918 A25 2.15245 -0.00025 0.00709 0.00132 0.00839 2.16084 A26 1.97190 -0.00042 -0.01397 -0.00477 -0.01875 1.95315 A27 2.15368 0.00003 0.00607 0.00228 0.00834 2.16202 A28 2.15489 0.00002 0.00585 0.00180 0.00765 2.16253 A29 1.97422 -0.00003 -0.01193 -0.00397 -0.01590 1.95832 A30 1.73462 -0.00426 0.00510 0.00626 0.00702 1.74164 A31 2.02715 -0.00358 -0.04828 0.03311 -0.01527 2.01188 A32 1.70595 0.00727 0.02183 0.02511 0.05144 1.75739 A33 1.87109 0.01434 -0.02423 0.03557 0.01053 1.88161 A34 3.56530 0.00317 0.05837 0.04353 0.10658 3.67188 A35 2.08316 -0.00010 -0.08703 -0.05252 -0.13972 1.94343 D1 2.96803 -0.00883 -0.02354 -0.10021 -0.12313 2.84490 D2 0.57671 -0.00464 -0.05889 -0.09054 -0.14977 0.42694 D3 -1.50645 -0.00454 0.02814 -0.03802 -0.01004 -1.51649 D4 -0.44052 -0.01254 -0.05529 -0.10257 -0.15455 -0.59507 D5 -2.83184 -0.00834 -0.09064 -0.09291 -0.18119 -3.01302 D6 1.36819 -0.00824 -0.00361 -0.04039 -0.04146 1.32673 D7 2.84036 -0.00266 -0.03417 0.00477 -0.02947 2.81089 D8 -0.08193 0.00054 0.00006 0.00773 0.00794 -0.07399 D9 -0.00952 0.00115 0.00175 0.00743 0.00862 -0.00090 D10 -2.93181 0.00434 0.03599 0.01040 0.04603 -2.88577 D11 0.40417 0.01317 0.05365 0.09549 0.14743 0.55159 D12 -2.88490 0.00897 0.03443 0.07848 0.11224 -2.77266 D13 2.77500 0.00940 0.07722 0.09423 0.16986 2.94486 D14 -0.51407 0.00520 0.05800 0.07722 0.13467 -0.37940 D15 -1.35478 0.00668 -0.02483 0.04825 0.02154 -1.33324 D16 1.63934 0.00247 -0.04406 0.03124 -0.01365 1.62569 D17 -1.08115 -0.00373 0.01397 -0.00979 -0.00083 -1.08198 D18 1.07537 -0.00076 0.01505 -0.02760 -0.00786 1.06751 D19 0.04685 0.00008 -0.00255 0.00681 0.00377 0.05062 D20 3.02928 -0.00277 -0.01935 -0.00469 -0.02308 3.00619 D21 -2.93497 0.00329 0.01852 0.02238 0.03934 -2.89562 D22 0.04747 0.00044 0.00172 0.01088 0.01249 0.05995 D23 -3.02024 0.00164 0.01312 0.01005 0.02320 -2.99704 D24 0.08872 0.00240 0.01259 0.01423 0.02685 0.11556 D25 -0.04486 -0.00208 -0.00895 -0.00658 -0.01555 -0.06042 D26 3.06409 -0.00133 -0.00948 -0.00240 -0.01191 3.05219 D27 -0.50235 -0.00930 -0.05130 -0.09465 -0.14300 -0.64535 D28 -2.60962 -0.01321 -0.04987 -0.12938 -0.17861 -2.78823 D29 1.15331 -0.00649 -0.00445 -0.04949 -0.05213 1.10118 D30 2.78719 -0.00546 -0.03592 -0.08118 -0.11540 2.67179 D31 0.67991 -0.00938 -0.03449 -0.11591 -0.15101 0.52891 D32 -1.84034 -0.00265 0.01093 -0.03602 -0.02453 -1.86487 D33 -3.07538 0.00170 0.00565 0.00325 0.00865 -3.06674 D34 0.05547 0.00223 0.00967 0.00392 0.01334 0.06881 D35 -0.09923 -0.00231 -0.01200 -0.01047 -0.02220 -0.12143 D36 3.03163 -0.00178 -0.00797 -0.00980 -0.01752 3.01411 D37 0.49024 0.01009 0.05282 0.09212 0.14306 0.63331 D38 -2.85123 0.00651 0.02224 0.08785 0.11025 -2.74098 D39 2.64052 0.01278 0.07081 0.11549 0.18314 2.82366 D40 -0.70096 0.00919 0.04024 0.11123 0.15033 -0.55063 D41 -1.19600 0.00524 0.02686 0.02764 0.05286 -1.14314 D42 1.74571 0.00166 -0.00372 0.02338 0.02004 1.76576 D43 -1.10753 0.00130 -0.00127 0.01865 0.01736 -1.09016 D44 0.69873 0.00631 0.01541 0.06047 0.07575 0.77448 D45 1.04908 -0.00183 -0.00220 -0.02160 -0.02407 1.02500 D46 2.85533 0.00318 0.01448 0.02022 0.03431 2.88964 D47 2.99918 0.00100 0.00219 0.01454 0.01309 3.01227 D48 -1.47775 0.00601 0.01886 0.05636 0.07147 -1.40628 D49 0.03951 -0.00255 -0.00948 0.00522 -0.00442 0.03509 D50 -2.02427 0.00032 0.03410 -0.03736 -0.00465 -2.02892 Item Value Threshold Converged? Maximum Force 0.067177 0.000450 NO RMS Force 0.009631 0.000300 NO Maximum Displacement 0.436037 0.001800 NO RMS Displacement 0.082139 0.001200 NO Predicted change in Energy=-2.577523D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.130066 0.073271 0.333351 2 1 0 -7.217032 0.139220 0.338638 3 6 0 -5.408146 1.304671 -0.132460 4 6 0 -3.947226 1.468351 0.175333 5 6 0 -3.201215 0.204089 0.236338 6 6 0 -4.016535 -0.995395 -0.084713 7 6 0 -5.426932 -1.070581 0.354409 8 1 0 -5.847029 -2.063296 0.444254 9 6 0 -1.867937 0.098807 0.347523 10 1 0 -1.325800 -0.838860 0.324663 11 1 0 -1.203074 0.948061 0.466072 12 6 0 -3.399573 2.698285 0.156332 13 1 0 -2.334673 2.887267 0.238916 14 1 0 -3.969428 3.612266 0.030829 15 1 0 -6.017786 2.205781 0.006750 16 1 0 -3.544563 -1.905187 0.310978 17 16 0 -4.428624 -0.554403 -1.851542 18 8 0 -5.405242 1.034101 -1.566181 19 8 0 -3.335560 -0.057917 -2.627456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088978 0.000000 3 C 1.501497 2.202789 0.000000 4 C 2.595382 3.533396 1.501937 0.000000 5 C 2.933376 4.017644 2.493560 1.469222 0.000000 6 C 2.404961 3.421953 2.688711 2.478401 1.485457 7 C 1.342847 2.160631 2.424710 2.944108 2.567595 8 H 2.158085 2.595986 3.445058 4.019216 3.490644 9 C 4.262229 5.349255 3.770620 2.495745 1.342042 10 H 4.890095 5.971888 4.633491 3.495339 2.147725 11 H 5.005809 6.069445 4.262399 2.808131 2.144490 12 C 3.791784 4.599461 2.461692 1.346486 2.503351 13 H 4.725728 5.603494 3.476891 2.148882 2.819636 14 H 4.157447 4.764843 2.724256 2.148894 3.499723 15 H 2.160294 2.412263 1.096831 2.204414 3.463027 16 H 3.255706 4.203260 3.738017 3.400190 2.138341 17 S 2.839479 3.612925 2.714933 2.903704 2.537930 18 O 2.248730 2.777001 1.459031 2.312413 2.965760 19 O 4.073432 4.889008 3.518133 3.249501 2.878891 6 7 8 9 10 6 C 0.000000 7 C 1.479088 0.000000 8 H 2.184245 1.081683 0.000000 9 C 2.449608 3.746193 4.529593 0.000000 10 H 2.726196 4.107781 4.685622 1.083353 0.000000 11 H 3.463517 4.682773 5.534895 1.085048 1.796704 12 C 3.752601 4.284130 5.361492 3.023203 4.103690 13 H 4.243638 5.023939 6.073457 2.829337 3.861243 14 H 4.609350 4.915087 5.992355 4.106209 5.185328 15 H 3.776360 3.347315 4.294832 4.666553 5.602289 16 H 1.098659 2.059555 2.311733 2.613121 2.461737 17 S 1.867077 2.475738 3.091814 3.437977 3.800565 18 O 2.870907 2.849355 3.718991 4.129112 4.870843 19 O 2.794303 3.780323 4.445719 3.320991 3.655682 11 12 13 14 15 11 H 0.000000 12 C 2.825568 0.000000 13 H 2.256687 1.084688 0.000000 14 H 3.865247 1.084364 1.800374 0.000000 15 H 4.997428 2.668328 3.752819 2.484865 0.000000 16 H 3.694273 4.608351 4.943344 5.540874 4.807228 17 S 4.246516 3.958596 4.538693 4.595140 3.687451 18 O 4.668583 3.123983 4.015096 3.355434 2.054789 19 O 3.889653 3.917936 4.229891 4.575862 4.388360 16 17 18 19 16 H 0.000000 17 S 2.698643 0.000000 18 O 3.952880 1.886414 0.000000 19 O 3.477136 1.429450 2.569511 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 1.211049 1.543122 -0.816722 2 1 0 1.975117 2.314851 -0.736054 3 6 0 0.128273 1.591761 0.222376 4 6 0 -1.153387 0.843106 -0.007139 5 6 0 -0.997018 -0.387840 -0.793863 6 6 0 0.409240 -0.698420 -1.157949 7 6 0 1.343523 0.395579 -1.501438 8 1 0 2.195730 0.122843 -2.109216 9 6 0 -1.960956 -1.297634 -1.004038 10 1 0 -1.813115 -2.232852 -1.530502 11 1 0 -2.983695 -1.184084 -0.659885 12 6 0 -2.261340 1.203099 0.668043 13 1 0 -3.186609 0.637144 0.657154 14 1 0 -2.323577 2.077938 1.305718 15 1 0 0.011108 2.601262 0.634950 16 1 0 0.447781 -1.386980 -2.013197 17 16 0 1.072221 -0.929655 0.572069 18 8 0 0.779288 0.801520 1.261834 19 8 0 0.246389 -1.705554 1.443453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3180103 1.2005910 1.0371623 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 354.9300204137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999142 -0.024706 -0.026982 -0.019419 Ang= -4.75 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) = 0.653037577342E-02 A.U. after 15 cycles NFock= 14 Conv=0.94D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005049557 -0.009290989 0.004788719 2 1 0.001895535 -0.000171490 0.010189875 3 6 -0.011052928 -0.002436182 -0.023138234 4 6 0.009507227 0.020829927 0.007553841 5 6 0.017472134 0.004681470 0.006545665 6 6 -0.003789915 0.000749095 0.008015671 7 6 -0.015362191 0.007416623 0.000352556 8 1 -0.002072938 -0.000815160 0.008332903 9 6 0.000450520 0.002688788 0.004622749 10 1 -0.002105612 0.001399281 0.000099950 11 1 -0.002475978 -0.001088847 0.000326826 12 6 -0.000971225 -0.008524468 0.003309395 13 1 -0.001859456 -0.001700668 0.000795828 14 1 -0.000240556 -0.002528313 0.000718534 15 1 -0.000718891 0.007583623 -0.000236533 16 1 0.010716342 -0.007864961 -0.016506556 17 16 -0.033879799 0.017510798 -0.008730250 18 8 0.020821492 -0.030290165 0.001658985 19 8 0.018715796 0.001851636 -0.008699924 ------------------------------------------------------------------- Cartesian Forces: Max 0.033879799 RMS 0.010483080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020797632 RMS 0.005987816 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.94D-02 DEPred=-2.58D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.98D-01 DXNew= 4.0363D+00 2.0955D+00 Trust test= 1.14D+00 RLast= 6.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01463 0.01881 0.02050 0.02070 0.02071 Eigenvalues --- 0.02073 0.02088 0.02111 0.02221 0.02656 Eigenvalues --- 0.03128 0.04263 0.04494 0.06325 0.08131 Eigenvalues --- 0.08774 0.10356 0.11966 0.14530 0.14961 Eigenvalues --- 0.15060 0.15441 0.15794 0.15994 0.16000 Eigenvalues --- 0.16028 0.16638 0.18696 0.21741 0.24242 Eigenvalues --- 0.24985 0.27200 0.36593 0.36852 0.37128 Eigenvalues --- 0.37225 0.37230 0.37231 0.37231 0.37236 Eigenvalues --- 0.37317 0.37686 0.39593 0.42621 0.43771 Eigenvalues --- 0.44804 0.45939 0.49149 0.52018 0.63435 Eigenvalues --- 1.48794 RFO step: Lambda=-2.42932827D-02 EMin= 1.46252742D-02 Quartic linear search produced a step of 1.04836. Iteration 1 RMS(Cart)= 0.12567827 RMS(Int)= 0.02646582 Iteration 2 RMS(Cart)= 0.03418711 RMS(Int)= 0.00657077 Iteration 3 RMS(Cart)= 0.00096885 RMS(Int)= 0.00651893 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00651893 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00651893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 -0.00185 0.00028 -0.00934 -0.00906 2.04881 R2 2.83742 0.00801 -0.00033 0.01263 0.01578 2.85320 R3 2.53761 -0.00820 0.04139 -0.05136 -0.00308 2.53454 R4 2.83825 0.01094 0.01858 0.00695 0.02549 2.86374 R5 2.07271 0.00660 0.01276 0.01907 0.03183 2.10454 R6 2.75717 0.00314 -0.07141 0.00103 -0.07149 2.68568 R7 2.77643 0.00048 0.02173 -0.00141 0.02506 2.80149 R8 2.54449 -0.01297 0.01778 -0.03957 -0.02179 2.52270 R9 2.80711 0.01522 -0.00429 0.01543 0.01482 2.82193 R10 2.53609 -0.00392 0.01110 -0.02192 -0.01082 2.52527 R11 2.79507 0.01737 0.00603 0.01346 0.02201 2.81709 R12 2.07616 0.00517 0.01221 0.00459 0.01680 2.09297 R13 3.52826 0.01519 0.00696 0.02123 0.02336 3.55163 R14 2.04408 0.00225 0.01076 -0.00075 0.01001 2.05409 R15 2.04724 -0.00227 0.00029 -0.00438 -0.00409 2.04315 R16 2.05044 -0.00233 0.00055 -0.00409 -0.00355 2.04690 R17 2.04976 -0.00206 0.00150 -0.00391 -0.00241 2.04735 R18 2.04915 -0.00209 0.00157 -0.00432 -0.00275 2.04640 R19 3.56480 -0.02080 -0.06727 -0.09706 -0.17550 3.38930 R20 2.70127 0.01968 0.08688 -0.05241 0.03447 2.73574 A1 2.01723 0.00468 0.00263 0.02602 0.03397 2.05120 A2 2.18237 -0.00237 0.01772 -0.01236 0.01259 2.19496 A3 2.03946 -0.00243 -0.03062 0.00270 -0.04008 1.99938 A4 2.08687 0.00005 -0.04814 -0.05102 -0.12218 1.96469 A5 1.94675 -0.00012 0.02348 -0.00302 0.02288 1.96963 A6 1.72513 0.00144 0.08826 0.02815 0.12529 1.85042 A7 2.00987 -0.00414 0.03322 -0.03850 0.00620 2.01606 A8 1.79225 0.00010 0.06201 0.02446 0.09860 1.89085 A9 1.99174 -0.00035 -0.00586 -0.00388 -0.02401 1.96774 A10 2.08550 0.00482 0.01080 0.01201 0.02907 2.11457 A11 2.18962 -0.00470 -0.01079 -0.00517 -0.00812 2.18150 A12 1.99015 -0.00360 -0.01274 -0.00583 -0.02831 1.96184 A13 2.18388 -0.00330 -0.00883 -0.00745 -0.01057 2.17331 A14 2.09421 0.00671 0.01713 0.01852 0.03987 2.13408 A15 2.09469 -0.00438 -0.05969 -0.04647 -0.12502 1.96967 A16 1.93376 -0.00040 0.03941 0.00771 0.05300 1.98676 A17 1.70615 0.00517 0.05553 0.04302 0.11155 1.81770 A18 1.83446 0.00468 0.03368 0.04827 0.10001 1.93447 A19 1.65338 0.00158 0.05988 0.03936 0.10887 1.76225 A20 2.25393 -0.00813 -0.15956 -0.10879 -0.27563 1.97830 A21 2.03906 0.00157 0.00526 0.00561 -0.00305 2.03602 A22 2.18915 -0.00485 -0.00098 -0.01693 -0.01033 2.17882 A23 2.02823 0.00327 -0.01171 0.02437 0.01883 2.04706 A24 2.16918 -0.00065 0.01089 -0.00389 0.00689 2.17607 A25 2.16084 -0.00097 0.00880 -0.00171 0.00698 2.16782 A26 1.95315 0.00162 -0.01966 0.00571 -0.01405 1.93910 A27 2.16202 -0.00089 0.00875 -0.00294 0.00568 2.16770 A28 2.16253 -0.00109 0.00802 -0.00536 0.00252 2.16506 A29 1.95832 0.00200 -0.01667 0.00891 -0.00789 1.95043 A30 1.74164 -0.00507 0.00736 -0.03023 -0.03372 1.70791 A31 2.01188 -0.00596 -0.01601 -0.04411 -0.05793 1.95396 A32 1.75739 0.00587 0.05393 0.02740 0.08598 1.84338 A33 1.88161 0.01209 0.01104 0.06256 0.07188 1.95349 A34 3.67188 0.00132 0.11173 0.02514 0.14817 3.82005 A35 1.94343 0.00600 -0.14648 0.10304 -0.04499 1.89844 D1 2.84490 -0.00856 -0.12909 -0.15816 -0.28126 2.56364 D2 0.42694 -0.00147 -0.15701 -0.02599 -0.18363 0.24332 D3 -1.51649 -0.00747 -0.01053 -0.12903 -0.13864 -1.65512 D4 -0.59507 -0.00936 -0.16203 -0.10677 -0.25708 -0.85215 D5 -3.01302 -0.00227 -0.18995 0.02540 -0.15944 3.11072 D6 1.32673 -0.00827 -0.04347 -0.07763 -0.11445 1.21227 D7 2.81089 0.00071 -0.03090 0.08240 0.05539 2.86628 D8 -0.07399 0.00019 0.00833 0.01706 0.02565 -0.04834 D9 -0.00090 0.00027 0.00903 0.01797 0.02600 0.02510 D10 -2.88577 -0.00025 0.04826 -0.04737 -0.00374 -2.88952 D11 0.55159 0.00906 0.15456 0.10217 0.24741 0.79900 D12 -2.77266 0.00724 0.11766 0.11787 0.22985 -2.54281 D13 2.94486 0.00337 0.17808 -0.02104 0.15153 3.09640 D14 -0.37940 0.00155 0.14118 -0.00534 0.13398 -0.24542 D15 -1.33324 0.00721 0.02258 0.07279 0.09174 -1.24150 D16 1.62569 0.00539 -0.01431 0.08849 0.07418 1.69987 D17 -1.08198 0.00031 -0.00087 0.02611 0.02337 -1.05861 D18 1.06751 0.00093 -0.00824 -0.01030 -0.01334 1.05417 D19 0.05062 0.00029 0.00395 -0.02134 -0.01699 0.03363 D20 3.00619 -0.00010 -0.02420 0.01295 -0.00678 2.99941 D21 -2.89562 0.00104 0.04125 -0.04024 -0.00306 -2.89869 D22 0.05995 0.00064 0.01309 -0.00594 0.00714 0.06710 D23 -2.99704 -0.00002 0.02432 -0.03017 -0.00670 -3.00375 D24 0.11556 0.00116 0.02814 -0.00195 0.02534 0.14090 D25 -0.06042 -0.00140 -0.01631 -0.01209 -0.02754 -0.08796 D26 3.05219 -0.00022 -0.01248 0.01613 0.00450 3.05669 D27 -0.64535 -0.00619 -0.14992 -0.05866 -0.19723 -0.84258 D28 -2.78823 -0.00884 -0.18725 -0.09604 -0.27891 -3.06714 D29 1.10118 -0.00223 -0.05466 0.00286 -0.04809 1.05309 D30 2.67179 -0.00472 -0.12098 -0.08816 -0.20149 2.47029 D31 0.52891 -0.00737 -0.15831 -0.12554 -0.28318 0.24573 D32 -1.86487 -0.00076 -0.02572 -0.02663 -0.05236 -1.91723 D33 -3.06674 0.00060 0.00907 -0.02131 -0.01355 -3.08028 D34 0.06881 0.00128 0.01398 0.00272 0.01540 0.08421 D35 -0.12143 -0.00090 -0.02328 0.01228 -0.00969 -0.13113 D36 3.01411 -0.00023 -0.01836 0.03632 0.01926 3.03337 D37 0.63331 0.00748 0.14998 0.06596 0.20765 0.84096 D38 -2.74098 0.00675 0.11558 0.11925 0.23099 -2.50999 D39 2.82366 0.00789 0.19200 0.08554 0.26912 3.09278 D40 -0.55063 0.00716 0.15760 0.13883 0.29246 -0.25816 D41 -1.14314 0.00136 0.05541 0.00112 0.05375 -1.08939 D42 1.76576 0.00063 0.02101 0.05441 0.07709 1.84285 D43 -1.09016 0.00132 0.01820 0.01581 0.03237 -1.05779 D44 0.77448 0.00339 0.07941 0.01664 0.09464 0.86912 D45 1.02500 -0.00192 -0.02524 -0.01587 -0.03756 0.98744 D46 2.88964 0.00016 0.03597 -0.01504 0.02471 2.91435 D47 3.01227 0.00227 0.01372 0.03752 0.04471 3.05698 D48 -1.40628 0.00435 0.07493 0.03835 0.10698 -1.29930 D49 0.03509 -0.00211 -0.00463 -0.00687 -0.01113 0.02396 D50 -2.02892 0.00402 -0.00488 0.04103 0.03711 -1.99181 Item Value Threshold Converged? Maximum Force 0.020798 0.000450 NO RMS Force 0.005988 0.000300 NO Maximum Displacement 0.790231 0.001800 NO RMS Displacement 0.152908 0.001200 NO Predicted change in Energy=-2.799939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.077903 0.129289 0.427822 2 1 0 -7.139069 0.219381 0.630961 3 6 0 -5.402904 1.279391 -0.280191 4 6 0 -3.965690 1.470780 0.160614 5 6 0 -3.209987 0.196763 0.220178 6 6 0 -4.031066 -0.972849 -0.213167 7 6 0 -5.372238 -1.011250 0.436512 8 1 0 -5.774247 -1.988212 0.692350 9 6 0 -1.892904 0.106465 0.427239 10 1 0 -1.330513 -0.816896 0.417529 11 1 0 -1.251778 0.951274 0.647506 12 6 0 -3.421569 2.687682 0.232599 13 1 0 -2.371261 2.874938 0.421208 14 1 0 -3.978086 3.608790 0.112011 15 1 0 -6.026170 2.202161 -0.297726 16 1 0 -3.513949 -1.946515 -0.107194 17 16 0 -4.504292 -0.569949 -1.986869 18 8 0 -5.406239 0.945814 -1.661686 19 8 0 -3.356577 -0.178526 -2.777660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084185 0.000000 3 C 1.509847 2.228921 0.000000 4 C 2.516434 3.443481 1.515428 0.000000 5 C 2.876214 3.950562 2.496264 1.482482 0.000000 6 C 2.411455 3.434188 2.637995 2.472915 1.493302 7 C 1.341219 2.161934 2.400341 2.866176 2.486247 8 H 2.155457 2.596147 3.429426 3.939320 3.401836 9 C 4.185060 5.251333 3.767799 2.495773 1.336314 10 H 4.840772 5.904129 4.633098 3.499088 2.144498 11 H 4.900551 5.932633 4.266160 2.805756 2.141606 12 C 3.693182 4.480068 2.484336 1.334954 2.499920 13 H 4.612789 5.461499 3.496940 2.140508 2.813627 14 H 4.076260 4.663606 2.758628 2.138599 3.499086 15 H 2.196792 2.456099 1.113676 2.233959 3.495816 16 H 3.342016 4.286896 3.742265 3.457412 2.189340 17 S 2.965791 3.797121 2.672136 3.011038 2.670979 18 O 2.341770 2.964226 1.421202 2.381501 2.987643 19 O 4.216097 5.107276 3.542644 3.424133 3.024792 6 7 8 9 10 6 C 0.000000 7 C 1.490737 0.000000 8 H 2.211244 1.086977 0.000000 9 C 2.479269 3.654467 4.418459 0.000000 10 H 2.777604 4.046439 4.603724 1.081191 0.000000 11 H 3.488187 4.568830 5.394007 1.083172 1.784800 12 C 3.737604 4.186739 5.254565 3.006223 4.085190 13 H 4.238261 4.910046 5.941722 2.809502 3.835728 14 H 4.593470 4.836707 5.906727 4.088230 5.166205 15 H 3.750771 3.360468 4.313114 4.690565 5.628098 16 H 1.107550 2.150250 2.397907 2.669856 2.513715 17 S 1.879439 2.611676 3.286711 3.620055 3.989359 18 O 2.769581 2.869441 3.779607 4.172725 4.903246 19 O 2.768124 3.884227 4.600115 3.534818 3.836885 11 12 13 14 15 11 H 0.000000 12 C 2.809849 0.000000 13 H 2.237171 1.083414 0.000000 14 H 3.844723 1.082909 1.793328 0.000000 15 H 5.025236 2.702021 3.785215 2.518161 0.000000 16 H 3.752888 4.647556 4.983108 5.578969 4.853769 17 S 4.453414 4.087846 4.713375 4.705747 3.585235 18 O 4.753098 3.249821 4.155846 3.503864 1.955278 19 O 4.175929 4.157046 4.530701 4.804190 4.352525 16 17 18 19 16 H 0.000000 17 S 2.531579 0.000000 18 O 3.789825 1.793541 0.000000 19 O 3.206546 1.447692 2.590493 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 0.432864 1.910920 -0.822330 2 1 0 0.815338 2.924048 -0.874676 3 6 0 -0.214927 1.475558 0.470134 4 6 0 -1.346252 0.491375 0.251019 5 6 0 -0.992797 -0.584381 -0.705836 6 6 0 0.413538 -0.471464 -1.195145 7 6 0 0.760182 0.905890 -1.647949 8 1 0 1.423276 0.996800 -2.504432 9 6 0 -1.750252 -1.657233 -0.952787 10 1 0 -1.470759 -2.469766 -1.609024 11 1 0 -2.736859 -1.815403 -0.534634 12 6 0 -2.424238 0.491743 1.038450 13 1 0 -3.201850 -0.261977 1.006659 14 1 0 -2.628961 1.248275 1.785739 15 1 0 -0.446103 2.329163 1.147031 16 1 0 0.679920 -1.218921 -1.967812 17 16 0 1.454611 -0.608096 0.363634 18 8 0 0.803159 0.826791 1.220079 19 8 0 1.074781 -1.748933 1.169880 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3197171 1.1479794 1.0002615 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 353.2534081322 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984645 -0.054747 -0.079730 -0.145329 Ang= -20.11 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) = -0.213090650790E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004537072 -0.005911702 -0.007912832 2 1 0.003335875 0.001351486 0.008867885 3 6 -0.012263683 0.012278519 0.006740129 4 6 0.005623795 0.004439268 -0.005927652 5 6 0.008271915 0.005185094 -0.005065887 6 6 -0.003117301 -0.004959339 0.003480965 7 6 -0.008632231 -0.004724331 -0.006648619 8 1 0.002080160 0.002164158 0.007354580 9 6 0.002819694 -0.000514365 0.006197613 10 1 -0.002039871 -0.000272601 -0.001118541 11 1 -0.002226844 0.000254754 0.000036392 12 6 0.000391890 0.001999386 0.004900960 13 1 -0.000676342 -0.001629760 0.000898326 14 1 -0.000829595 -0.001400339 -0.000401291 15 1 0.001951301 0.003630123 0.005823766 16 1 0.002713010 0.001844110 -0.004431541 17 16 -0.014943877 0.014999089 -0.000241625 18 8 0.016123729 -0.027786420 -0.012346667 19 8 0.005955448 -0.000947130 -0.000205961 ------------------------------------------------------------------- Cartesian Forces: Max 0.027786420 RMS 0.007079672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015322118 RMS 0.003274500 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.78D-02 DEPred=-2.80D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.10D+00 DXNew= 4.0363D+00 3.2954D+00 Trust test= 9.94D-01 RLast= 1.10D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01496 0.01886 0.02063 0.02070 0.02073 Eigenvalues --- 0.02080 0.02092 0.02136 0.02220 0.02821 Eigenvalues --- 0.04033 0.04170 0.04838 0.06861 0.08134 Eigenvalues --- 0.08505 0.10369 0.10826 0.13704 0.14070 Eigenvalues --- 0.14988 0.15354 0.15779 0.15986 0.16002 Eigenvalues --- 0.16020 0.16238 0.18288 0.21150 0.24130 Eigenvalues --- 0.24768 0.26347 0.36591 0.36727 0.37144 Eigenvalues --- 0.37225 0.37230 0.37231 0.37233 0.37234 Eigenvalues --- 0.37347 0.37676 0.39456 0.42683 0.43787 Eigenvalues --- 0.44215 0.46084 0.48990 0.52195 0.62909 Eigenvalues --- 1.46890 RFO step: Lambda=-8.86129461D-03 EMin= 1.49610238D-02 Quartic linear search produced a step of 0.28340. Iteration 1 RMS(Cart)= 0.07537267 RMS(Int)= 0.00405351 Iteration 2 RMS(Cart)= 0.00454841 RMS(Int)= 0.00172257 Iteration 3 RMS(Cart)= 0.00001719 RMS(Int)= 0.00172252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00172252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04881 -0.00149 -0.00257 -0.00396 -0.00653 2.04229 R2 2.85320 0.00450 0.00447 0.00589 0.01138 2.86458 R3 2.53454 -0.00089 -0.00087 0.01283 0.01406 2.54860 R4 2.86374 0.00462 0.00723 0.00967 0.01708 2.88082 R5 2.10454 0.00182 0.00902 0.00287 0.01189 2.11643 R6 2.68568 0.01445 -0.02026 0.03421 0.01359 2.69927 R7 2.80149 0.00036 0.00710 0.00278 0.01105 2.81254 R8 2.52270 -0.00110 -0.00618 0.00892 0.00275 2.52544 R9 2.82193 0.00765 0.00420 0.01007 0.01496 2.83690 R10 2.52527 -0.00060 -0.00307 -0.00194 -0.00500 2.52026 R11 2.81709 0.00544 0.00624 0.00319 0.01022 2.82730 R12 2.09297 -0.00078 0.00476 -0.00523 -0.00047 2.09250 R13 3.55163 0.00181 0.00662 -0.01540 -0.01022 3.54140 R14 2.05409 -0.00098 0.00284 -0.00374 -0.00091 2.05318 R15 2.04315 -0.00082 -0.00116 -0.00179 -0.00294 2.04021 R16 2.04690 -0.00111 -0.00100 -0.00266 -0.00366 2.04324 R17 2.04735 -0.00078 -0.00068 -0.00113 -0.00181 2.04555 R18 2.04640 -0.00072 -0.00078 -0.00107 -0.00185 2.04455 R19 3.38930 -0.01532 -0.04974 -0.05237 -0.10523 3.28407 R20 2.73574 0.00458 0.00977 0.01227 0.02204 2.75778 A1 2.05120 0.00264 0.00963 0.01784 0.02594 2.07714 A2 2.19496 -0.00145 0.00357 0.00176 0.00391 2.19887 A3 1.99938 -0.00020 -0.01136 0.01050 -0.00454 1.99484 A4 1.96469 0.00148 -0.03462 -0.00216 -0.04289 1.92181 A5 1.96963 0.00041 0.00648 0.00302 0.00849 1.97812 A6 1.85042 -0.00232 0.03551 -0.02785 0.01041 1.86082 A7 2.01606 -0.00375 0.00176 -0.03190 -0.02880 1.98726 A8 1.89085 -0.00314 0.02794 -0.01961 0.01151 1.90236 A9 1.96774 -0.00111 -0.00680 0.00229 -0.00821 1.95953 A10 2.11457 0.00199 0.00824 0.00820 0.01697 2.13154 A11 2.18150 -0.00052 -0.00230 0.00409 0.00258 2.18408 A12 1.96184 -0.00039 -0.00802 0.00643 -0.00448 1.95736 A13 2.17331 -0.00001 -0.00299 0.00380 0.00129 2.17460 A14 2.13408 0.00068 0.01130 0.00041 0.01205 2.14613 A15 1.96967 -0.00008 -0.03543 -0.00116 -0.04131 1.92836 A16 1.98676 -0.00126 0.01502 -0.01506 0.00207 1.98883 A17 1.81770 0.00031 0.03161 -0.00379 0.03142 1.84913 A18 1.93447 0.00107 0.02834 0.01194 0.04486 1.97933 A19 1.76225 0.00154 0.03085 0.00507 0.03860 1.80085 A20 1.97830 -0.00136 -0.07811 0.00461 -0.07559 1.90271 A21 2.03602 -0.00069 -0.00086 -0.00405 -0.00862 2.02740 A22 2.17882 -0.00074 -0.00293 0.00769 0.00400 2.18282 A23 2.04706 0.00207 0.00534 0.01627 0.02073 2.06779 A24 2.17607 -0.00151 0.00195 -0.00983 -0.00794 2.16813 A25 2.16782 -0.00120 0.00198 -0.00742 -0.00551 2.16232 A26 1.93910 0.00271 -0.00398 0.01768 0.01363 1.95272 A27 2.16770 -0.00109 0.00161 -0.00647 -0.00492 2.16278 A28 2.16506 -0.00098 0.00072 -0.00500 -0.00433 2.16072 A29 1.95043 0.00207 -0.00224 0.01146 0.00917 1.95960 A30 1.70791 0.00029 -0.00956 -0.00230 -0.01516 1.69276 A31 1.95396 -0.00471 -0.01642 -0.00844 -0.02382 1.93014 A32 1.84338 0.00186 0.02437 0.00969 0.03501 1.87838 A33 1.95349 0.00455 0.02037 0.03446 0.05443 2.00793 A34 3.82005 -0.00191 0.04199 -0.02483 0.01890 3.83895 A35 1.89844 0.00807 -0.01275 0.08784 0.07475 1.97319 D1 2.56364 -0.00410 -0.07971 -0.09586 -0.17457 2.38907 D2 0.24332 -0.00048 -0.05204 -0.05046 -0.10296 0.14036 D3 -1.65512 -0.00855 -0.03929 -0.13831 -0.17771 -1.83283 D4 -0.85215 -0.00086 -0.07285 0.01110 -0.05846 -0.91060 D5 3.11072 0.00276 -0.04519 0.05650 0.01315 3.12387 D6 1.21227 -0.00531 -0.03244 -0.03135 -0.06160 1.15067 D7 2.86628 0.00363 0.01570 0.11777 0.13412 3.00040 D8 -0.04834 -0.00001 0.00727 0.01118 0.01841 -0.02993 D9 0.02510 -0.00070 0.00737 -0.00251 0.00469 0.02979 D10 -2.88952 -0.00433 -0.00106 -0.10911 -0.11103 -3.00055 D11 0.79900 0.00039 0.07011 -0.01456 0.05258 0.85158 D12 -2.54281 0.00214 0.06514 0.06017 0.12340 -2.41941 D13 3.09640 -0.00120 0.04294 -0.04354 -0.00108 3.09531 D14 -0.24542 0.00056 0.03797 0.03119 0.06974 -0.17568 D15 -1.24150 0.00437 0.02600 0.03338 0.05759 -1.18392 D16 1.69987 0.00612 0.02102 0.10811 0.12841 1.82828 D17 -1.05861 0.00132 0.00662 0.00593 0.01276 -1.04585 D18 1.05417 0.00009 -0.00378 -0.02269 -0.02600 1.02817 D19 0.03363 0.00054 -0.00481 0.00531 0.00031 0.03394 D20 2.99941 0.00235 -0.00192 0.07183 0.07036 3.06977 D21 -2.89869 -0.00163 -0.00087 -0.07335 -0.07494 -2.97362 D22 0.06710 0.00018 0.00202 -0.00682 -0.00488 0.06221 D23 -3.00375 -0.00180 -0.00190 -0.06003 -0.06244 -3.06618 D24 0.14090 -0.00121 0.00718 -0.05758 -0.05090 0.09000 D25 -0.08796 0.00016 -0.00780 0.02412 0.01682 -0.07114 D26 3.05669 0.00075 0.00128 0.02658 0.02836 3.08504 D27 -0.84258 -0.00099 -0.05589 0.00000 -0.05273 -0.89531 D28 -3.06714 -0.00132 -0.07904 -0.00256 -0.08054 3.13551 D29 1.05309 0.00093 -0.01363 0.00339 -0.00940 1.04369 D30 2.47029 -0.00267 -0.05710 -0.06518 -0.12025 2.35004 D31 0.24573 -0.00300 -0.08025 -0.06775 -0.14807 0.09766 D32 -1.91723 -0.00075 -0.01484 -0.06179 -0.07693 -1.99415 D33 -3.08028 -0.00033 -0.00384 -0.01005 -0.01444 -3.09473 D34 0.08421 -0.00060 0.00436 -0.03615 -0.03235 0.05186 D35 -0.13113 0.00153 -0.00275 0.06339 0.06120 -0.06993 D36 3.03337 0.00126 0.00546 0.03728 0.04329 3.07666 D37 0.84096 0.00083 0.05885 -0.00481 0.05152 0.89247 D38 -2.50999 0.00384 0.06546 0.09261 0.15731 -2.35269 D39 3.09278 -0.00005 0.07627 -0.01620 0.05717 -3.13323 D40 -0.25816 0.00296 0.08288 0.08122 0.16296 -0.09520 D41 -1.08939 -0.00030 0.01523 -0.00269 0.01180 -1.07759 D42 1.84285 0.00271 0.02185 0.09473 0.11759 1.96044 D43 -1.05779 -0.00038 0.00917 -0.00457 0.00383 -1.05397 D44 0.86912 0.00044 0.02682 0.00266 0.02875 0.89787 D45 0.98744 0.00023 -0.01064 -0.00521 -0.01415 0.97330 D46 2.91435 0.00105 0.00700 0.00201 0.01077 2.92513 D47 3.05698 0.00180 0.01267 0.01402 0.02496 3.08194 D48 -1.29930 0.00262 0.03032 0.02124 0.04988 -1.24941 D49 0.02396 -0.00014 -0.00315 0.01199 0.00868 0.03264 D50 -1.99181 0.00429 0.01052 0.01917 0.03047 -1.96135 Item Value Threshold Converged? Maximum Force 0.015322 0.000450 NO RMS Force 0.003275 0.000300 NO Maximum Displacement 0.298583 0.001800 NO RMS Displacement 0.075732 0.001200 NO Predicted change in Energy=-7.563970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.054654 0.154055 0.428343 2 1 0 -7.065517 0.280898 0.788964 3 6 0 -5.407690 1.277925 -0.356653 4 6 0 -3.968877 1.479251 0.105172 5 6 0 -3.211986 0.199250 0.167157 6 6 0 -4.038459 -0.969464 -0.285296 7 6 0 -5.348667 -0.995033 0.436608 8 1 0 -5.702147 -1.941978 0.835137 9 6 0 -1.915510 0.099768 0.463672 10 1 0 -1.362663 -0.827572 0.466503 11 1 0 -1.292781 0.941014 0.734931 12 6 0 -3.439019 2.694939 0.270525 13 1 0 -2.403583 2.872128 0.531654 14 1 0 -4.000118 3.614653 0.171180 15 1 0 -6.015680 2.218429 -0.368000 16 1 0 -3.501614 -1.937509 -0.256916 17 16 0 -4.532398 -0.596733 -2.054217 18 8 0 -5.403903 0.870472 -1.725694 19 8 0 -3.361177 -0.245963 -2.851036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080732 0.000000 3 C 1.515871 2.248309 0.000000 4 C 2.492198 3.390104 1.524467 0.000000 5 C 2.854999 3.904230 2.501806 1.488331 0.000000 6 C 2.415909 3.446813 2.632611 2.480628 1.501221 7 C 1.348661 2.167885 2.408128 2.852324 2.462584 8 H 2.164046 2.608080 3.445989 3.904086 3.351411 9 C 4.139650 5.163448 3.775752 2.499562 1.333667 10 H 4.793728 5.818525 4.633891 3.499192 2.136344 11 H 4.836190 5.810607 4.270543 2.801389 2.134462 12 C 3.650005 4.387238 2.505383 1.336408 2.508125 13 H 4.552901 5.339879 3.515001 2.138255 2.816141 14 H 4.032740 4.570805 2.778519 2.136650 3.505160 15 H 2.212990 2.488926 1.119968 2.227034 3.496310 16 H 3.370790 4.326268 3.739263 3.467520 2.197603 17 S 3.007333 3.907762 2.676229 3.047988 2.703993 18 O 2.361484 3.071166 1.428393 2.404576 2.972865 19 O 4.262530 5.220088 3.568248 3.476324 3.054499 6 7 8 9 10 6 C 0.000000 7 C 1.496143 0.000000 8 H 2.229128 1.086498 0.000000 9 C 2.492212 3.603594 4.318024 0.000000 10 H 2.783024 3.989632 4.495433 1.079633 0.000000 11 H 3.497075 4.504163 5.269174 1.081234 1.790205 12 C 3.754479 4.158152 5.190523 3.015509 4.093622 13 H 4.254181 4.861840 5.843650 2.815815 3.843896 14 H 4.606948 4.810223 5.849264 4.097018 5.174625 15 H 3.752187 3.379147 4.342215 4.689541 5.623619 16 H 1.107302 2.186513 2.456612 2.680573 2.516030 17 S 1.874029 2.651254 3.395050 3.697699 4.056419 18 O 2.706390 2.856345 3.815321 4.190011 4.901092 19 O 2.750488 3.914055 4.684493 3.632736 3.916426 11 12 13 14 15 11 H 0.000000 12 C 2.810385 0.000000 13 H 2.237052 1.082456 0.000000 14 H 3.846535 1.081932 1.797278 0.000000 15 H 5.015378 2.697028 3.779411 2.510508 0.000000 16 H 3.761462 4.662798 4.996010 5.590910 4.858465 17 S 4.543031 4.175525 4.821989 4.792858 3.601193 18 O 4.791761 3.342804 4.254899 3.619293 2.008630 19 O 4.306545 4.289418 4.699156 4.944330 4.391478 16 17 18 19 16 H 0.000000 17 S 2.467891 0.000000 18 O 3.696047 1.737855 0.000000 19 O 3.100082 1.459355 2.585643 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 0.085603 1.941477 -0.833936 2 1 0 0.184668 3.007176 -0.983778 3 6 0 -0.352727 1.427487 0.523100 4 6 0 -1.381296 0.314927 0.355011 5 6 0 -0.944491 -0.713272 -0.628421 6 6 0 0.422556 -0.425916 -1.178216 7 6 0 0.498414 0.979854 -1.684674 8 1 0 0.964043 1.158284 -2.649988 9 6 0 -1.617699 -1.830846 -0.904982 10 1 0 -1.274991 -2.592684 -1.588913 11 1 0 -2.576869 -2.079621 -0.472351 12 6 0 -2.462816 0.223143 1.134676 13 1 0 -3.175418 -0.590195 1.085775 14 1 0 -2.732916 0.960916 1.878525 15 1 0 -0.675061 2.240608 1.222575 16 1 0 0.779989 -1.176781 -1.909353 17 16 0 1.578260 -0.411630 0.296955 18 8 0 0.812255 0.892406 1.153030 19 8 0 1.408886 -1.622752 1.093330 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3391679 1.1175062 0.9789096 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 352.4940124242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997581 -0.001687 -0.028926 -0.063183 Ang= -7.97 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) = -0.293838543516E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9991 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 0.003058647 -0.009980054 -0.005764592 2 1 0.002805475 0.001152679 0.004138955 3 6 -0.006684320 0.008547360 0.009751807 4 6 0.005074138 0.001946640 -0.005880593 5 6 0.001035081 0.005645238 -0.005652010 6 6 -0.002396976 -0.004164557 0.002439462 7 6 -0.007696733 0.002783271 -0.004355751 8 1 0.002191558 0.002668885 0.002786830 9 6 0.002784174 -0.001027708 0.003742627 10 1 -0.000789656 -0.000673157 -0.000581290 11 1 -0.000939905 0.000533744 0.000096253 12 6 -0.002588072 -0.002437142 0.003576622 13 1 -0.000270706 -0.001165335 0.000020823 14 1 -0.000461239 -0.000836504 -0.000683771 15 1 0.002909846 -0.002793457 -0.000054314 16 1 0.000893005 0.001393928 0.001193556 17 16 -0.002107935 0.010256926 -0.003378135 18 8 0.005024197 -0.009147291 -0.006205243 19 8 -0.001840582 -0.002703466 0.004808764 ------------------------------------------------------------------- Cartesian Forces: Max 0.010256926 RMS 0.004233193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007883446 RMS 0.001864542 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.07D-03 DEPred=-7.56D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-01 DXNew= 5.0454D+00 1.7711D+00 Trust test= 1.07D+00 RLast= 5.90D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.01872 0.02047 0.02070 0.02074 Eigenvalues --- 0.02077 0.02087 0.02123 0.02164 0.02880 Eigenvalues --- 0.03984 0.04293 0.04940 0.06989 0.07915 Eigenvalues --- 0.08197 0.10574 0.10835 0.13703 0.13906 Eigenvalues --- 0.15278 0.15633 0.15872 0.15967 0.16000 Eigenvalues --- 0.16014 0.16154 0.18385 0.20967 0.24537 Eigenvalues --- 0.24990 0.25733 0.36540 0.36758 0.37212 Eigenvalues --- 0.37220 0.37230 0.37230 0.37234 0.37332 Eigenvalues --- 0.37479 0.37594 0.39433 0.42657 0.43044 Eigenvalues --- 0.44044 0.46624 0.48858 0.52409 0.62232 Eigenvalues --- 1.47008 RFO step: Lambda=-2.80424460D-03 EMin= 1.32521658D-02 Quartic linear search produced a step of 0.48464. Iteration 1 RMS(Cart)= 0.05122767 RMS(Int)= 0.00255629 Iteration 2 RMS(Cart)= 0.00273857 RMS(Int)= 0.00097587 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.00097586 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04229 -0.00111 -0.00316 -0.00210 -0.00527 2.03702 R2 2.86458 0.00077 0.00552 -0.00220 0.00381 2.86839 R3 2.54860 -0.00788 0.00682 -0.02516 -0.01756 2.53104 R4 2.88082 0.00004 0.00828 -0.00374 0.00469 2.88552 R5 2.11643 -0.00392 0.00576 -0.01749 -0.01173 2.10470 R6 2.69927 0.00582 0.00659 0.00514 0.01158 2.71085 R7 2.81254 -0.00276 0.00536 -0.00935 -0.00400 2.80853 R8 2.52544 -0.00499 0.00133 -0.01248 -0.01115 2.51429 R9 2.83690 0.00222 0.00725 0.00059 0.00768 2.84457 R10 2.52026 0.00184 -0.00242 0.00631 0.00389 2.52415 R11 2.82730 -0.00032 0.00495 -0.00696 -0.00183 2.82547 R12 2.09250 -0.00076 -0.00023 -0.00168 -0.00190 2.09060 R13 3.54140 0.00031 -0.00495 -0.00144 -0.00669 3.53471 R14 2.05318 -0.00202 -0.00044 -0.00625 -0.00669 2.04649 R15 2.04021 0.00017 -0.00143 0.00169 0.00027 2.04048 R16 2.04324 -0.00010 -0.00177 0.00088 -0.00090 2.04234 R17 2.04555 -0.00044 -0.00088 -0.00070 -0.00157 2.04397 R18 2.04455 -0.00041 -0.00090 -0.00057 -0.00146 2.04309 R19 3.28407 -0.00664 -0.05100 -0.00275 -0.05450 3.22957 R20 2.75778 -0.00475 0.01068 -0.01491 -0.00423 2.75355 A1 2.07714 -0.00012 0.01257 -0.00225 0.00585 2.08299 A2 2.19887 -0.00107 0.00190 0.00062 -0.00201 2.19686 A3 1.99484 0.00154 -0.00220 0.01077 0.00760 2.00244 A4 1.92181 0.00009 -0.02079 0.00543 -0.01542 1.90639 A5 1.97812 0.00074 0.00412 0.01304 0.01627 1.99439 A6 1.86082 -0.00027 0.00504 0.00211 0.00752 1.86835 A7 1.98726 -0.00041 -0.01396 0.01013 -0.00453 1.98273 A8 1.90236 -0.00148 0.00558 -0.01377 -0.00787 1.89449 A9 1.95953 0.00014 -0.00398 0.00419 -0.00037 1.95915 A10 2.13154 -0.00039 0.00823 -0.00218 0.00366 2.13521 A11 2.18408 0.00048 0.00125 0.00524 0.00410 2.18818 A12 1.95736 -0.00070 -0.00217 -0.00043 -0.00320 1.95417 A13 2.17460 0.00122 0.00063 0.00767 0.00637 2.18097 A14 2.14613 -0.00034 0.00584 -0.00217 0.00174 2.14788 A15 1.92836 0.00065 -0.02002 0.01031 -0.00976 1.91860 A16 1.98883 -0.00097 0.00100 -0.01140 -0.01044 1.97839 A17 1.84913 -0.00127 0.01523 -0.02097 -0.00515 1.84397 A18 1.97933 -0.00008 0.02174 -0.00900 0.01292 1.99225 A19 1.80085 0.00051 0.01871 -0.00097 0.01807 1.81892 A20 1.90271 0.00125 -0.03663 0.03307 -0.00418 1.89854 A21 2.02740 0.00012 -0.00418 0.00025 -0.00462 2.02278 A22 2.18282 -0.00019 0.00194 0.00438 0.00259 2.18541 A23 2.06779 0.00029 0.01005 0.00089 0.00720 2.07499 A24 2.16813 -0.00083 -0.00385 -0.00338 -0.00726 2.16087 A25 2.16232 -0.00066 -0.00267 -0.00301 -0.00571 2.15660 A26 1.95272 0.00149 0.00660 0.00640 0.01297 1.96570 A27 2.16278 -0.00085 -0.00238 -0.00459 -0.00707 2.15571 A28 2.16072 -0.00056 -0.00210 -0.00201 -0.00420 2.15652 A29 1.95960 0.00141 0.00445 0.00695 0.01130 1.97090 A30 1.69276 0.00096 -0.00735 0.01110 0.00310 1.69586 A31 1.93014 -0.00434 -0.01154 -0.02744 -0.03875 1.89139 A32 1.87838 0.00183 0.01697 0.01389 0.03117 1.90955 A33 2.00793 -0.00057 0.02638 -0.01357 0.01263 2.02056 A34 3.83895 0.00048 0.00916 0.01515 0.02379 3.86274 A35 1.97319 0.00175 0.03623 -0.01678 0.01938 1.99257 D1 2.38907 -0.00147 -0.08460 -0.04367 -0.12899 2.26009 D2 0.14036 -0.00160 -0.04990 -0.07275 -0.12289 0.01747 D3 -1.83283 -0.00334 -0.08612 -0.05597 -0.14227 -1.97510 D4 -0.91060 0.00072 -0.02833 0.01447 -0.01387 -0.92448 D5 3.12387 0.00060 0.00637 -0.01460 -0.00778 3.11609 D6 1.15067 -0.00115 -0.02985 0.00218 -0.02715 1.12352 D7 3.00040 0.00235 0.06500 0.06536 0.12972 3.13012 D8 -0.02993 0.00010 0.00892 0.00617 0.01485 -0.01508 D9 0.02979 -0.00014 0.00227 0.00268 0.00497 0.03476 D10 -3.00055 -0.00239 -0.05381 -0.05652 -0.10990 -3.11045 D11 0.85158 -0.00154 0.02548 -0.02119 0.00431 0.85590 D12 -2.41941 0.00034 0.05980 0.03735 0.09715 -2.32226 D13 3.09531 -0.00078 -0.00053 0.00962 0.00967 3.10498 D14 -0.17568 0.00110 0.03380 0.06816 0.10251 -0.07317 D15 -1.18392 -0.00041 0.02791 -0.01880 0.00838 -1.17554 D16 1.82828 0.00148 0.06223 0.03974 0.10122 1.92949 D17 -1.04585 0.00177 0.00618 0.00379 0.00989 -1.03596 D18 1.02817 0.00094 -0.01260 0.00409 -0.00833 1.01984 D19 0.03394 -0.00023 0.00015 0.00345 0.00349 0.03743 D20 3.06977 0.00165 0.03410 0.05577 0.08965 -3.12376 D21 -2.97362 -0.00210 -0.03632 -0.05653 -0.09265 -3.06628 D22 0.06221 -0.00022 -0.00237 -0.00421 -0.00649 0.05572 D23 -3.06618 -0.00116 -0.03026 -0.02377 -0.05428 -3.12047 D24 0.09000 -0.00149 -0.02467 -0.05509 -0.08001 0.00998 D25 -0.07114 0.00094 0.00815 0.04235 0.05076 -0.02037 D26 3.08504 0.00060 0.01374 0.01103 0.02503 3.11008 D27 -0.89531 0.00089 -0.02556 0.01038 -0.01519 -0.91050 D28 3.13551 0.00125 -0.03903 0.02337 -0.01582 3.11968 D29 1.04369 0.00112 -0.00456 0.00319 -0.00129 1.04240 D30 2.35004 -0.00107 -0.05828 -0.04164 -0.09978 2.25025 D31 0.09766 -0.00071 -0.07176 -0.02865 -0.10041 -0.00275 D32 -1.99415 -0.00084 -0.03728 -0.04883 -0.08588 -2.08003 D33 -3.09473 -0.00080 -0.00700 -0.02364 -0.03087 -3.12560 D34 0.05186 -0.00084 -0.01568 -0.02569 -0.04160 0.01026 D35 -0.06993 0.00128 0.02966 0.03434 0.06424 -0.00569 D36 3.07666 0.00124 0.02098 0.03229 0.05351 3.13017 D37 0.89247 -0.00054 0.02497 -0.01426 0.01063 0.90311 D38 -2.35269 0.00153 0.07624 0.04108 0.11757 -2.23511 D39 -3.13323 -0.00138 0.02771 -0.02854 -0.00141 -3.13464 D40 -0.09520 0.00069 0.07898 0.02680 0.10553 0.01033 D41 -1.07759 0.00040 0.00572 0.00598 0.01155 -1.06603 D42 1.96044 0.00246 0.05699 0.06132 0.11849 2.07893 D43 -1.05397 -0.00096 0.00185 -0.01014 -0.00863 -1.06259 D44 0.89787 0.00027 0.01393 0.00249 0.01603 0.91390 D45 0.97330 -0.00053 -0.00686 -0.00748 -0.01380 0.95950 D46 2.92513 0.00070 0.00522 0.00515 0.01086 2.93599 D47 3.08194 0.00025 0.01210 -0.00264 0.00916 3.09111 D48 -1.24941 0.00148 0.02418 0.00999 0.03382 -1.21559 D49 0.03264 -0.00007 0.00421 0.00512 0.00921 0.04185 D50 -1.96135 0.00374 0.01477 0.02656 0.04148 -1.91987 Item Value Threshold Converged? Maximum Force 0.007883 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.211868 0.001800 NO RMS Displacement 0.051430 0.001200 NO Predicted change in Energy=-2.518428D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.032223 0.160212 0.418746 2 1 0 -6.982372 0.323110 0.901080 3 6 0 -5.412036 1.278096 -0.399598 4 6 0 -3.965364 1.482997 0.043946 5 6 0 -3.209461 0.204895 0.106354 6 6 0 -4.046411 -0.966317 -0.333708 7 6 0 -5.335993 -0.983971 0.422737 8 1 0 -5.634842 -1.895071 0.926109 9 6 0 -1.932920 0.088203 0.481829 10 1 0 -1.397262 -0.849008 0.506760 11 1 0 -1.321692 0.924766 0.789404 12 6 0 -3.461613 2.688794 0.294022 13 1 0 -2.435245 2.857431 0.590739 14 1 0 -4.032125 3.603540 0.212433 15 1 0 -6.009963 2.217557 -0.418553 16 1 0 -3.498839 -1.927452 -0.317176 17 16 0 -4.552151 -0.591679 -2.095130 18 8 0 -5.413126 0.847945 -1.768108 19 8 0 -3.352802 -0.275519 -2.859851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077945 0.000000 3 C 1.517888 2.251603 0.000000 4 C 2.482366 3.344003 1.526950 0.000000 5 C 2.840347 3.857515 2.501816 1.486212 0.000000 6 C 2.403893 3.436159 2.628053 2.479582 1.505284 7 C 1.339368 2.155884 2.408104 2.847462 2.456754 8 H 2.153954 2.595533 3.446177 3.869976 3.311243 9 C 4.100421 5.072270 3.781139 2.503602 1.335723 10 H 4.744379 5.720385 4.632976 3.499656 2.134268 11 H 4.786547 5.693660 4.274282 2.802915 2.132708 12 C 3.607952 4.284941 2.505061 1.330507 2.503708 13 H 4.499202 5.214926 3.512314 2.128218 2.805349 14 H 3.987413 4.465357 2.772440 2.128273 3.498402 15 H 2.221313 2.505183 1.113761 2.221231 3.488430 16 H 3.364217 4.322520 3.733986 3.461100 2.193176 17 S 3.012561 3.964856 2.666512 3.037144 2.698866 18 O 2.374571 3.140469 1.434520 2.404755 2.963656 19 O 4.256566 5.260868 3.564689 3.449587 3.008274 6 7 8 9 10 6 C 0.000000 7 C 1.495173 0.000000 8 H 2.229986 1.082958 0.000000 9 C 2.498791 3.568467 4.223149 0.000000 10 H 2.781752 3.941939 4.384882 1.079775 0.000000 11 H 3.501667 4.460083 5.154943 1.080759 1.797741 12 C 3.754447 4.125418 5.112170 3.022458 4.101566 13 H 4.251059 4.816527 5.739004 2.816525 3.849954 14 H 4.602398 4.773841 5.771721 4.103271 5.182115 15 H 3.741629 3.378134 4.343103 4.686909 5.615784 16 H 1.106295 2.193801 2.471703 2.674579 2.501707 17 S 1.870490 2.666075 3.463948 3.736753 4.097484 18 O 2.686440 2.856863 3.851247 4.213224 4.917503 19 O 2.709186 3.900042 4.707881 3.648997 3.935365 11 12 13 14 15 11 H 0.000000 12 C 2.817173 0.000000 13 H 2.239344 1.081624 0.000000 14 H 3.854241 1.081157 1.802726 0.000000 15 H 5.011023 2.687734 3.769179 2.496184 0.000000 16 H 3.754948 4.656681 4.985042 5.581823 4.847383 17 S 4.588683 4.202240 4.857112 4.816132 3.581610 18 O 4.825619 3.383712 4.297669 3.663742 2.013293 19 O 4.345475 4.329655 4.750142 4.994748 4.385872 16 17 18 19 16 H 0.000000 17 S 2.460666 0.000000 18 O 3.670494 1.709017 0.000000 19 O 3.035687 1.457118 2.588245 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 -0.035323 1.901249 -0.887166 2 1 0 -0.110723 2.951110 -1.119702 3 6 0 -0.378792 1.422626 0.511737 4 6 0 -1.361223 0.257496 0.417519 5 6 0 -0.914526 -0.778468 -0.549987 6 6 0 0.421638 -0.443356 -1.156819 7 6 0 0.393367 0.942201 -1.718044 8 1 0 0.709136 1.098421 -2.742097 9 6 0 -1.589512 -1.892968 -0.843992 10 1 0 -1.240358 -2.640841 -1.540189 11 1 0 -2.544273 -2.146502 -0.405595 12 6 0 -2.459528 0.190366 1.165496 13 1 0 -3.158136 -0.634526 1.127951 14 1 0 -2.742281 0.949439 1.881569 15 1 0 -0.709881 2.230269 1.203515 16 1 0 0.786678 -1.211059 -1.864823 17 16 0 1.614776 -0.332946 0.279483 18 8 0 0.837997 0.946711 1.104003 19 8 0 1.501605 -1.554718 1.065395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3549515 1.1117228 0.9764392 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 352.8174087056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999655 0.012414 -0.014024 -0.018413 Ang= 3.01 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) = -0.319941653661E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9991 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 -0.000670396 0.003050285 -0.001642273 2 1 -0.000323671 0.000983179 0.000742653 3 6 -0.003114415 0.004689841 0.005146019 4 6 0.000141732 -0.004371661 -0.001637879 5 6 0.001519166 0.002433905 -0.000743409 6 6 -0.000075607 -0.004301739 0.000233615 7 6 0.001921932 -0.003350732 0.000276588 8 1 0.000422628 -0.000242819 -0.000032885 9 6 -0.000723353 -0.000474789 0.000656587 10 1 -0.000336490 -0.000172119 -0.000250892 11 1 -0.000259139 0.000219440 -0.000359282 12 6 0.000469170 0.003313610 0.001250749 13 1 0.000357826 -0.000015371 0.000032914 14 1 -0.000139304 0.000189560 0.000095538 15 1 0.000670474 -0.001826460 -0.000306193 16 1 0.000183459 0.000378319 0.001599122 17 16 0.000323242 0.002415587 -0.003654224 18 8 -0.000269563 -0.001733383 -0.002685031 19 8 -0.000097689 -0.001184652 0.001278284 ------------------------------------------------------------------- Cartesian Forces: Max 0.005146019 RMS 0.001828035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226514 RMS 0.000891594 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -2.61D-03 DEPred=-2.52D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D+00 1.4450D+00 Trust test= 1.04D+00 RLast= 4.82D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01299 0.01865 0.02042 0.02070 0.02072 Eigenvalues --- 0.02078 0.02084 0.02119 0.02153 0.02902 Eigenvalues --- 0.03867 0.04153 0.04970 0.06967 0.07892 Eigenvalues --- 0.08097 0.10604 0.10837 0.13512 0.13858 Eigenvalues --- 0.15145 0.15828 0.15994 0.15999 0.16003 Eigenvalues --- 0.16045 0.16121 0.18438 0.20902 0.24951 Eigenvalues --- 0.25159 0.25875 0.36521 0.36809 0.37090 Eigenvalues --- 0.37218 0.37230 0.37231 0.37238 0.37337 Eigenvalues --- 0.37344 0.37581 0.39391 0.42446 0.42935 Eigenvalues --- 0.43977 0.47136 0.50632 0.52338 0.63018 Eigenvalues --- 1.47139 RFO step: Lambda=-3.90658626D-04 EMin= 1.29904436D-02 Quartic linear search produced a step of 0.13526. Iteration 1 RMS(Cart)= 0.01208513 RMS(Int)= 0.00016848 Iteration 2 RMS(Cart)= 0.00014603 RMS(Int)= 0.00012676 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03702 0.00077 -0.00071 0.00246 0.00175 2.03877 R2 2.86839 -0.00096 0.00052 -0.00244 -0.00188 2.86651 R3 2.53104 0.00423 -0.00238 0.01076 0.00846 2.53950 R4 2.88552 0.00065 0.00063 0.00039 0.00105 2.88657 R5 2.10470 -0.00190 -0.00159 -0.00572 -0.00731 2.09740 R6 2.71085 0.00359 0.00157 0.00977 0.01132 2.72217 R7 2.80853 0.00020 -0.00054 -0.00111 -0.00163 2.80690 R8 2.51429 0.00368 -0.00151 0.00878 0.00727 2.52157 R9 2.84457 0.00157 0.00104 0.00297 0.00400 2.84857 R10 2.52415 -0.00121 0.00053 -0.00531 -0.00479 2.51936 R11 2.82547 -0.00034 -0.00025 -0.00069 -0.00091 2.82455 R12 2.09060 -0.00021 -0.00026 -0.00084 -0.00110 2.08949 R13 3.53471 0.00230 -0.00090 0.00274 0.00180 3.53651 R14 2.04649 0.00007 -0.00090 0.00021 -0.00070 2.04580 R15 2.04048 -0.00002 0.00004 -0.00024 -0.00020 2.04028 R16 2.04234 -0.00008 -0.00012 -0.00043 -0.00055 2.04179 R17 2.04397 0.00035 -0.00021 0.00103 0.00081 2.04479 R18 2.04309 0.00023 -0.00020 0.00067 0.00047 2.04356 R19 3.22957 0.00077 -0.00737 0.00503 -0.00243 3.22714 R20 2.75355 -0.00101 -0.00057 -0.00484 -0.00541 2.74814 A1 2.08299 -0.00085 0.00079 -0.00672 -0.00646 2.07653 A2 2.19686 0.00048 -0.00027 0.00279 0.00199 2.19884 A3 2.00244 0.00038 0.00103 0.00424 0.00518 2.00762 A4 1.90639 -0.00011 -0.00209 -0.00204 -0.00408 1.90231 A5 1.99439 -0.00019 0.00220 0.00069 0.00286 1.99726 A6 1.86835 0.00020 0.00102 -0.00357 -0.00258 1.86576 A7 1.98273 0.00070 -0.00061 0.00617 0.00550 1.98823 A8 1.89449 -0.00101 -0.00107 -0.00673 -0.00780 1.88669 A9 1.95915 0.00044 -0.00005 0.00310 0.00299 1.96215 A10 2.13521 -0.00080 0.00050 -0.00375 -0.00367 2.13154 A11 2.18818 0.00038 0.00056 0.00112 0.00126 2.18944 A12 1.95417 0.00058 -0.00043 0.00554 0.00507 1.95924 A13 2.18097 0.00037 0.00086 -0.00007 0.00046 2.18143 A14 2.14788 -0.00094 0.00024 -0.00527 -0.00536 2.14251 A15 1.91860 -0.00038 -0.00132 -0.00165 -0.00294 1.91567 A16 1.97839 0.00023 -0.00141 -0.00284 -0.00427 1.97413 A17 1.84397 -0.00108 -0.00070 -0.01010 -0.01074 1.83324 A18 1.99225 -0.00033 0.00175 -0.00420 -0.00258 1.98967 A19 1.81892 0.00074 0.00244 0.00271 0.00514 1.82406 A20 1.89854 0.00084 -0.00056 0.01657 0.01593 1.91447 A21 2.02278 -0.00036 -0.00062 0.00098 0.00032 2.02310 A22 2.18541 0.00066 0.00035 0.00280 0.00270 2.18811 A23 2.07499 -0.00030 0.00097 -0.00379 -0.00325 2.07174 A24 2.16087 -0.00033 -0.00098 -0.00235 -0.00339 2.15748 A25 2.15660 -0.00023 -0.00077 -0.00195 -0.00279 2.15381 A26 1.96570 0.00056 0.00175 0.00421 0.00590 1.97160 A27 2.15571 -0.00011 -0.00096 -0.00096 -0.00193 2.15379 A28 2.15652 0.00007 -0.00057 0.00059 0.00001 2.15653 A29 1.97090 0.00004 0.00153 0.00041 0.00193 1.97283 A30 1.69586 0.00030 0.00042 0.00128 0.00163 1.69749 A31 1.89139 -0.00145 -0.00524 -0.00299 -0.00821 1.88318 A32 1.90955 0.00092 0.00422 0.00743 0.01169 1.92124 A33 2.02056 0.00014 0.00171 0.00382 0.00551 2.02608 A34 3.86274 0.00001 0.00322 -0.00289 0.00028 3.86302 A35 1.99257 0.00044 0.00262 0.00381 0.00641 1.99897 D1 2.26009 0.00017 -0.01745 -0.00317 -0.02066 2.23943 D2 0.01747 -0.00053 -0.01662 -0.01037 -0.02697 -0.00950 D3 -1.97510 -0.00097 -0.01924 -0.01418 -0.03337 -2.00847 D4 -0.92448 0.00051 -0.00188 0.00435 0.00240 -0.92208 D5 3.11609 -0.00019 -0.00105 -0.00285 -0.00390 3.11219 D6 1.12352 -0.00062 -0.00367 -0.00666 -0.01031 1.11321 D7 3.13012 0.00007 0.01755 0.00901 0.02658 -3.12648 D8 -0.01508 -0.00004 0.00201 0.00467 0.00669 -0.00839 D9 0.03476 -0.00026 0.00067 0.00119 0.00188 0.03664 D10 -3.11045 -0.00038 -0.01486 -0.00315 -0.01801 -3.12846 D11 0.85590 -0.00021 0.00058 -0.00373 -0.00309 0.85281 D12 -2.32226 0.00014 0.01314 0.00986 0.02303 -2.29922 D13 3.10498 -0.00001 0.00131 0.00041 0.00175 3.10674 D14 -0.07317 0.00035 0.01386 0.01400 0.02787 -0.04530 D15 -1.17554 0.00017 0.00113 0.00539 0.00645 -1.16908 D16 1.92949 0.00052 0.01369 0.01898 0.03257 1.96207 D17 -1.03596 0.00025 0.00134 -0.00074 0.00054 -1.03542 D18 1.01984 -0.00030 -0.00113 -0.00861 -0.00964 1.01019 D19 0.03743 -0.00002 0.00047 -0.00188 -0.00141 0.03602 D20 -3.12376 0.00035 0.01213 0.00914 0.02135 -3.10241 D21 -3.06628 -0.00035 -0.01253 -0.01584 -0.02844 -3.09472 D22 0.05572 0.00002 -0.00088 -0.00482 -0.00568 0.05004 D23 -3.12047 -0.00015 -0.00734 -0.00470 -0.01204 -3.13251 D24 0.00998 -0.00010 -0.01082 -0.00044 -0.01126 -0.00127 D25 -0.02037 0.00025 0.00687 0.01075 0.01761 -0.00276 D26 3.11008 0.00030 0.00339 0.01501 0.01840 3.12847 D27 -0.91050 0.00021 -0.00205 0.00706 0.00496 -0.90554 D28 3.11968 0.00080 -0.00214 0.01651 0.01437 3.13405 D29 1.04240 0.00035 -0.00017 0.00437 0.00422 1.04662 D30 2.25025 -0.00017 -0.01350 -0.00378 -0.01729 2.23296 D31 -0.00275 0.00042 -0.01358 0.00567 -0.00788 -0.01063 D32 -2.08003 -0.00003 -0.01162 -0.00647 -0.01803 -2.09806 D33 -3.12560 -0.00011 -0.00418 -0.00133 -0.00550 -3.13110 D34 0.01026 -0.00047 -0.00563 -0.02192 -0.02754 -0.01728 D35 -0.00569 0.00031 0.00869 0.01099 0.01968 0.01398 D36 3.13017 -0.00004 0.00724 -0.00960 -0.00236 3.12780 D37 0.90311 -0.00044 0.00144 -0.00844 -0.00696 0.89615 D38 -2.23511 -0.00034 0.01590 -0.00441 0.01152 -2.22359 D39 -3.13464 -0.00074 -0.00019 -0.01722 -0.01739 3.13116 D40 0.01033 -0.00063 0.01427 -0.01319 0.00109 0.01142 D41 -1.06603 0.00059 0.00156 0.00248 0.00404 -1.06199 D42 2.07893 0.00070 0.01603 0.00652 0.02252 2.10145 D43 -1.06259 0.00007 -0.00117 -0.00315 -0.00434 -1.06693 D44 0.91390 0.00079 0.00217 0.00465 0.00676 0.92066 D45 0.95950 -0.00049 -0.00187 -0.00803 -0.00989 0.94961 D46 2.93599 0.00023 0.00147 -0.00023 0.00121 2.93720 D47 3.09111 -0.00003 0.00124 -0.00295 -0.00163 3.08948 D48 -1.21559 0.00069 0.00457 0.00485 0.00947 -1.20612 D49 0.04185 0.00025 0.00125 0.00753 0.00880 0.05064 D50 -1.91987 0.00146 0.00561 0.00816 0.01379 -1.90608 Item Value Threshold Converged? Maximum Force 0.004227 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.047096 0.001800 NO RMS Displacement 0.012110 0.001200 NO Predicted change in Energy=-2.340007D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.028169 0.165563 0.415742 2 1 0 -6.965623 0.341106 0.920054 3 6 0 -5.415530 1.283330 -0.406588 4 6 0 -3.965159 1.483459 0.028902 5 6 0 -3.210374 0.205621 0.089644 6 6 0 -4.046356 -0.972305 -0.341484 7 6 0 -5.332849 -0.984409 0.419362 8 1 0 -5.621218 -1.889436 0.938754 9 6 0 -1.941312 0.085210 0.479996 10 1 0 -1.410818 -0.854762 0.506738 11 1 0 -1.328909 0.923557 0.779249 12 6 0 -3.466602 2.690472 0.302883 13 1 0 -2.440971 2.856808 0.604967 14 1 0 -4.041853 3.603833 0.237355 15 1 0 -6.012487 2.218800 -0.426654 16 1 0 -3.495551 -1.930508 -0.308879 17 16 0 -4.547579 -0.592759 -2.104157 18 8 0 -5.414228 0.842087 -1.777852 19 8 0 -3.340855 -0.287138 -2.855995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078872 0.000000 3 C 1.516890 2.247343 0.000000 4 C 2.478408 3.331952 1.527507 0.000000 5 C 2.836884 3.848354 2.504079 1.485348 0.000000 6 C 2.407430 3.440734 2.639463 2.484866 1.507398 7 C 1.343844 2.161858 2.414884 2.848404 2.455562 8 H 2.159206 2.604437 3.452346 3.866107 3.304909 9 C 4.088152 5.050033 3.780438 2.500908 1.333189 10 H 4.729617 5.697086 4.630693 3.495749 2.129972 11 H 4.773860 5.668476 4.270376 2.797557 2.128590 12 C 3.598546 4.259527 2.506336 1.334356 2.507111 13 H 4.488496 5.186570 3.513841 2.130983 2.808261 14 H 3.974792 4.433948 2.772433 2.131976 3.501574 15 H 2.219383 2.499565 1.109894 2.222569 3.488738 16 H 3.366414 4.325726 3.744946 3.462629 2.191619 17 S 3.019452 3.983075 2.674844 3.033123 2.690407 18 O 2.376229 3.152222 1.440508 2.403231 2.957973 19 O 4.258035 5.271829 3.573548 3.442006 2.989419 6 7 8 9 10 6 C 0.000000 7 C 1.494690 0.000000 8 H 2.227180 1.082589 0.000000 9 C 2.494870 3.556724 4.201356 0.000000 10 H 2.771165 3.925146 4.357139 1.079670 0.000000 11 H 3.497836 4.449875 5.134422 1.080470 1.800941 12 C 3.763943 4.123251 5.101202 3.024114 4.103229 13 H 4.258537 4.811689 5.722955 2.819047 3.853130 14 H 4.612605 4.769881 5.758677 4.105101 5.184012 15 H 3.749144 3.382040 4.346842 4.684943 5.611895 16 H 1.105713 2.191142 2.465103 2.664790 2.483662 17 S 1.871442 2.671738 3.477553 3.732307 4.089583 18 O 2.688168 2.858401 3.857980 4.210925 4.911817 19 O 2.699991 3.896433 4.708242 3.636784 3.918573 11 12 13 14 15 11 H 0.000000 12 C 2.814008 0.000000 13 H 2.237077 1.082054 0.000000 14 H 3.851960 1.081405 1.804442 0.000000 15 H 5.006772 2.690025 3.771873 2.498525 0.000000 16 H 3.744870 4.661389 4.986546 5.588000 4.854441 17 S 4.579638 4.212121 4.865867 4.832166 3.586759 18 O 4.820295 3.396945 4.310126 3.683981 2.019651 19 O 4.327668 4.342867 4.761559 5.019948 4.395344 16 17 18 19 16 H 0.000000 17 S 2.473733 0.000000 18 O 3.677837 1.707730 0.000000 19 O 3.035193 1.454252 2.595462 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 -0.081782 1.893183 -0.896497 2 1 0 -0.207028 2.936455 -1.141164 3 6 0 -0.409087 1.423381 0.508178 4 6 0 -1.359648 0.230598 0.424629 5 6 0 -0.890244 -0.801862 -0.534509 6 6 0 0.435885 -0.443650 -1.155247 7 6 0 0.370778 0.936698 -1.724895 8 1 0 0.664102 1.088021 -2.755944 9 6 0 -1.547311 -1.922734 -0.833341 10 1 0 -1.180511 -2.663505 -1.527892 11 1 0 -2.492065 -2.195758 -0.385776 12 6 0 -2.471747 0.156697 1.158306 13 1 0 -3.155022 -0.681532 1.121580 14 1 0 -2.778855 0.922643 1.857196 15 1 0 -0.753922 2.226518 1.192228 16 1 0 0.802436 -1.206837 -1.866434 17 16 0 1.623171 -0.301325 0.284333 18 8 0 0.825487 0.971383 1.096895 19 8 0 1.530647 -1.526217 1.062747 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3564935 1.1114294 0.9753927 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 352.7849595369 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.002897 -0.000262 -0.009822 Ang= 1.17 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) = -0.322233866749E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9991 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 0.001736670 -0.000868741 -0.000236273 2 1 -0.000235003 -0.000015111 -0.000024954 3 6 -0.000145740 0.000310555 0.001778872 4 6 0.000632106 0.000792921 0.000654671 5 6 -0.002205560 0.001866273 -0.000364178 6 6 -0.000856375 -0.002050350 0.000522385 7 6 -0.000182340 0.002116370 0.000597172 8 1 -0.000345847 -0.000142057 -0.000426896 9 6 0.002727129 -0.000250372 -0.000224980 10 1 0.000098399 -0.000158747 0.000310726 11 1 0.000166074 0.000078264 0.000253182 12 6 -0.000861948 -0.001139796 0.000024025 13 1 -0.000008084 -0.000050036 -0.000172999 14 1 0.000060955 -0.000204398 -0.000073500 15 1 0.000115204 -0.000820349 -0.000764982 16 1 -0.000045527 0.000252509 0.000482524 17 16 -0.001892911 0.001225938 -0.001626416 18 8 -0.000505783 -0.000686402 -0.000363725 19 8 0.001748580 -0.000256472 -0.000344656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727129 RMS 0.000944154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002976825 RMS 0.000533598 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 DE= -2.29D-04 DEPred=-2.34D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 5.0454D+00 3.4618D-01 Trust test= 9.80D-01 RLast= 1.15D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.01196 0.01862 0.02048 0.02070 0.02073 Eigenvalues --- 0.02075 0.02091 0.02143 0.02151 0.02847 Eigenvalues --- 0.03777 0.04397 0.05151 0.06847 0.07800 Eigenvalues --- 0.08099 0.10192 0.10963 0.12750 0.13893 Eigenvalues --- 0.15178 0.15823 0.15982 0.16000 0.16002 Eigenvalues --- 0.16080 0.16121 0.18483 0.20911 0.24982 Eigenvalues --- 0.25105 0.25848 0.36044 0.36703 0.37049 Eigenvalues --- 0.37228 0.37231 0.37232 0.37251 0.37343 Eigenvalues --- 0.37365 0.37838 0.39381 0.42005 0.43010 Eigenvalues --- 0.44019 0.46973 0.51945 0.60522 0.62794 Eigenvalues --- 1.45886 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-4.51494797D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98656 0.01344 Iteration 1 RMS(Cart)= 0.00475926 RMS(Int)= 0.00001514 Iteration 2 RMS(Cart)= 0.00001693 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03877 0.00019 -0.00002 0.00067 0.00064 2.03941 R2 2.86651 -0.00079 0.00003 -0.00268 -0.00266 2.86385 R3 2.53950 -0.00174 -0.00011 -0.00322 -0.00334 2.53616 R4 2.88657 -0.00009 -0.00001 -0.00075 -0.00077 2.88580 R5 2.09740 -0.00074 0.00010 -0.00324 -0.00314 2.09426 R6 2.72217 0.00072 -0.00015 0.00281 0.00266 2.72483 R7 2.80690 -0.00047 0.00002 -0.00191 -0.00189 2.80501 R8 2.52157 -0.00161 -0.00010 -0.00217 -0.00227 2.51930 R9 2.84857 0.00125 -0.00005 0.00254 0.00249 2.85106 R10 2.51936 0.00298 0.00006 0.00357 0.00363 2.52300 R11 2.82455 -0.00029 0.00001 -0.00139 -0.00138 2.82318 R12 2.08949 -0.00023 0.00001 -0.00107 -0.00105 2.08844 R13 3.53651 0.00163 -0.00002 0.00150 0.00148 3.53799 R14 2.04580 0.00001 0.00001 -0.00024 -0.00023 2.04557 R15 2.04028 0.00019 0.00000 0.00036 0.00036 2.04064 R16 2.04179 0.00022 0.00001 0.00032 0.00033 2.04212 R17 2.04479 -0.00006 -0.00001 -0.00001 -0.00002 2.04476 R18 2.04356 -0.00020 -0.00001 -0.00044 -0.00045 2.04311 R19 3.22714 -0.00043 0.00003 -0.00468 -0.00465 3.22249 R20 2.74814 0.00158 0.00007 0.00128 0.00135 2.74949 A1 2.07653 -0.00016 0.00009 -0.00120 -0.00111 2.07542 A2 2.19884 -0.00017 -0.00003 0.00020 0.00017 2.19901 A3 2.00762 0.00032 -0.00007 0.00105 0.00098 2.00860 A4 1.90231 -0.00006 0.00005 -0.00338 -0.00333 1.89898 A5 1.99726 -0.00002 -0.00004 0.00282 0.00278 2.00004 A6 1.86576 0.00025 0.00003 0.00089 0.00093 1.86669 A7 1.98823 0.00025 -0.00007 0.00529 0.00522 1.99345 A8 1.88669 0.00006 0.00010 0.00028 0.00039 1.88708 A9 1.96215 0.00007 -0.00004 0.00019 0.00015 1.96230 A10 2.13154 -0.00030 0.00005 -0.00128 -0.00123 2.13031 A11 2.18944 0.00022 -0.00002 0.00114 0.00112 2.19057 A12 1.95924 -0.00039 -0.00007 0.00051 0.00044 1.95968 A13 2.18143 0.00038 -0.00001 0.00067 0.00067 2.18210 A14 2.14251 0.00001 0.00007 -0.00120 -0.00113 2.14138 A15 1.91567 -0.00027 0.00004 -0.00294 -0.00289 1.91278 A16 1.97413 0.00002 0.00006 -0.00146 -0.00140 1.97273 A17 1.83324 -0.00012 0.00014 -0.00401 -0.00386 1.82938 A18 1.98967 0.00007 0.00003 -0.00003 -0.00001 1.98966 A19 1.82406 0.00027 -0.00007 0.00482 0.00474 1.82880 A20 1.91447 0.00004 -0.00021 0.00389 0.00367 1.91814 A21 2.02310 0.00020 0.00000 0.00104 0.00104 2.02414 A22 2.18811 -0.00018 -0.00004 -0.00049 -0.00053 2.18758 A23 2.07174 -0.00001 0.00004 -0.00049 -0.00045 2.07129 A24 2.15748 0.00007 0.00005 -0.00035 -0.00032 2.15716 A25 2.15381 0.00009 0.00004 -0.00019 -0.00017 2.15365 A26 1.97160 -0.00015 -0.00008 0.00076 0.00067 1.97227 A27 2.15379 -0.00003 0.00003 -0.00078 -0.00077 2.15302 A28 2.15653 -0.00007 0.00000 -0.00041 -0.00042 2.15610 A29 1.97283 0.00009 -0.00003 0.00113 0.00110 1.97393 A30 1.69749 -0.00050 -0.00002 -0.00104 -0.00107 1.69641 A31 1.88318 -0.00079 0.00011 -0.00283 -0.00272 1.88046 A32 1.92124 0.00091 -0.00016 0.00913 0.00898 1.93022 A33 2.02608 0.00018 -0.00007 0.00256 0.00247 2.02855 A34 3.86302 0.00023 0.00000 0.00371 0.00371 3.86673 A35 1.99897 -0.00045 -0.00009 -0.00566 -0.00575 1.99323 D1 2.23943 0.00000 0.00028 -0.00529 -0.00501 2.23441 D2 -0.00950 -0.00027 0.00036 -0.01187 -0.01151 -0.02100 D3 -2.00847 0.00017 0.00045 -0.00621 -0.00576 -2.01423 D4 -0.92208 -0.00020 -0.00003 -0.00296 -0.00299 -0.92507 D5 3.11219 -0.00048 0.00005 -0.00954 -0.00949 3.10270 D6 1.11321 -0.00003 0.00014 -0.00388 -0.00374 1.10947 D7 -3.12648 -0.00034 -0.00036 0.00265 0.00229 -3.12419 D8 -0.00839 0.00003 -0.00009 0.00553 0.00544 -0.00295 D9 0.03664 -0.00012 -0.00003 0.00014 0.00012 0.03676 D10 -3.12846 0.00025 0.00024 0.00302 0.00327 -3.12519 D11 0.85281 0.00007 0.00004 0.00434 0.00438 0.85719 D12 -2.29922 0.00005 -0.00031 0.00922 0.00890 -2.29032 D13 3.10674 0.00019 -0.00002 0.00954 0.00952 3.11625 D14 -0.04530 0.00017 -0.00037 0.01442 0.01404 -0.03126 D15 -1.16908 -0.00023 -0.00009 0.00492 0.00483 -1.16425 D16 1.96207 -0.00024 -0.00044 0.00980 0.00936 1.97142 D17 -1.03542 0.00019 -0.00001 -0.00193 -0.00194 -1.03736 D18 1.01019 0.00028 0.00013 -0.00528 -0.00515 1.00504 D19 0.03602 -0.00014 0.00002 -0.00400 -0.00398 0.03204 D20 -3.10241 -0.00005 -0.00029 0.00093 0.00064 -3.10176 D21 -3.09472 -0.00012 0.00038 -0.00905 -0.00867 -3.10339 D22 0.05004 -0.00003 0.00008 -0.00413 -0.00405 0.04599 D23 -3.13251 0.00015 0.00016 0.00362 0.00378 -3.12872 D24 -0.00127 -0.00005 0.00015 -0.00479 -0.00464 -0.00592 D25 -0.00276 0.00013 -0.00024 0.00915 0.00891 0.00615 D26 3.12847 -0.00007 -0.00025 0.00073 0.00049 3.12896 D27 -0.90554 0.00024 -0.00007 0.00242 0.00235 -0.90319 D28 3.13405 0.00036 -0.00019 0.00606 0.00587 3.13992 D29 1.04662 0.00038 -0.00006 0.00469 0.00464 1.05125 D30 2.23296 0.00016 0.00023 -0.00238 -0.00214 2.23082 D31 -0.01063 0.00028 0.00011 0.00127 0.00138 -0.00925 D32 -2.09806 0.00029 0.00024 -0.00010 0.00014 -2.09792 D33 -3.13110 -0.00029 0.00007 -0.01113 -0.01106 3.14103 D34 -0.01728 0.00011 0.00037 -0.00040 -0.00003 -0.01731 D35 0.01398 -0.00020 -0.00026 -0.00572 -0.00598 0.00800 D36 3.12780 0.00020 0.00003 0.00501 0.00505 3.13285 D37 0.89615 0.00012 0.00009 0.00008 0.00018 0.89633 D38 -2.22359 -0.00023 -0.00015 -0.00259 -0.00275 -2.22634 D39 3.13116 -0.00004 0.00023 -0.00440 -0.00417 3.12700 D40 0.01142 -0.00038 -0.00001 -0.00708 -0.00709 0.00433 D41 -1.06199 0.00023 -0.00005 0.00354 0.00349 -1.05850 D42 2.10145 -0.00011 -0.00030 0.00087 0.00057 2.10202 D43 -1.06693 -0.00026 0.00006 -0.00449 -0.00442 -1.07135 D44 0.92066 0.00031 -0.00009 0.00423 0.00414 0.92479 D45 0.94961 -0.00050 0.00013 -0.00739 -0.00726 0.94235 D46 2.93720 0.00007 -0.00002 0.00132 0.00129 2.93849 D47 3.08948 -0.00023 0.00002 -0.00249 -0.00246 3.08702 D48 -1.20612 0.00033 -0.00013 0.00622 0.00610 -1.20002 D49 0.05064 0.00008 -0.00012 0.00612 0.00600 0.05664 D50 -1.90608 0.00091 -0.00019 0.00709 0.00691 -1.89917 Item Value Threshold Converged? Maximum Force 0.002977 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.017777 0.001800 NO RMS Displacement 0.004759 0.001200 NO Predicted change in Energy=-4.959621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.024635 0.168402 0.417883 2 1 0 -6.959254 0.346633 0.927216 3 6 0 -5.415815 1.283888 -0.407780 4 6 0 -3.965721 1.483356 0.027506 5 6 0 -3.210776 0.206607 0.084631 6 6 0 -4.048213 -0.972808 -0.344206 7 6 0 -5.331388 -0.980762 0.420855 8 1 0 -5.620507 -1.885056 0.940851 9 6 0 -1.939919 0.084686 0.475247 10 1 0 -1.412724 -0.857154 0.508374 11 1 0 -1.327482 0.922292 0.777121 12 6 0 -3.470783 2.688867 0.308720 13 1 0 -2.444327 2.855703 0.607663 14 1 0 -4.047764 3.601023 0.245575 15 1 0 -6.014285 2.216204 -0.436062 16 1 0 -3.497330 -1.930190 -0.307943 17 16 0 -4.546052 -0.590402 -2.108049 18 8 0 -5.415228 0.839470 -1.779499 19 8 0 -3.334238 -0.292229 -2.856068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079212 0.000000 3 C 1.515483 2.245632 0.000000 4 C 2.473989 3.326087 1.527101 0.000000 5 C 2.833781 3.844560 2.503038 1.484349 0.000000 6 C 2.406114 3.439709 2.639518 2.485501 1.508715 7 C 1.342080 2.160630 2.412965 2.844582 2.453546 8 H 2.157199 2.602473 3.450060 3.862475 3.303781 9 C 4.085976 5.046446 3.781491 2.502123 1.335112 10 H 4.725428 5.691091 4.631213 3.496714 2.131698 11 H 4.770812 5.663106 4.271910 2.799467 2.130386 12 C 3.589821 4.247119 2.504094 1.333155 2.505880 13 H 4.480648 5.175144 3.511620 2.129450 2.806906 14 H 3.964920 4.419554 2.769035 2.130446 3.499788 15 H 2.218743 2.499357 1.108232 2.224540 3.488447 16 H 3.364251 4.323708 3.744443 3.461822 2.191376 17 S 3.023628 3.989287 2.675886 3.032796 2.688128 18 O 2.377014 3.154870 1.441916 2.404356 2.955521 19 O 4.262531 5.278458 3.579277 3.444774 2.985262 6 7 8 9 10 6 C 0.000000 7 C 1.493961 0.000000 8 H 2.226135 1.082467 0.000000 9 C 2.496939 3.555306 4.200405 0.000000 10 H 2.772376 3.921589 4.353051 1.079859 0.000000 11 H 3.500165 4.447449 5.132064 1.080643 1.801643 12 C 3.763988 4.115896 5.093298 3.025398 4.104843 13 H 4.258639 4.805048 5.716112 2.819663 3.854786 14 H 4.611700 4.761425 5.749261 4.106140 5.185349 15 H 3.747489 3.379533 4.344109 4.687677 5.613542 16 H 1.105155 2.190052 2.463616 2.664328 2.482612 17 S 1.872223 2.676657 3.482295 3.731098 4.090791 18 O 2.685730 2.856892 3.855578 4.210861 4.912528 19 O 2.698592 3.898835 4.709641 3.630957 3.915459 11 12 13 14 15 11 H 0.000000 12 C 2.816723 0.000000 13 H 2.239228 1.082042 0.000000 14 H 3.854618 1.081167 1.804888 0.000000 15 H 5.011202 2.692120 3.773980 2.499912 0.000000 16 H 3.744630 4.660115 4.985171 5.586026 4.852222 17 S 4.579480 4.213144 4.864975 4.832792 3.581660 18 O 4.822119 3.400264 4.311612 3.687419 2.014718 19 O 4.324602 4.349880 4.764331 5.028590 4.396740 16 17 18 19 16 H 0.000000 17 S 2.476940 0.000000 18 O 3.676251 1.705270 0.000000 19 O 3.033555 1.454968 2.601973 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 -0.105787 1.891490 -0.895613 2 1 0 -0.247022 2.932947 -1.140802 3 6 0 -0.420072 1.420562 0.510140 4 6 0 -1.359723 0.219561 0.428365 5 6 0 -0.882048 -0.809150 -0.529170 6 6 0 0.439015 -0.437619 -1.156050 7 6 0 0.353588 0.941277 -1.724617 8 1 0 0.642178 1.096539 -2.756287 9 6 0 -1.529968 -1.937651 -0.827849 10 1 0 -1.160779 -2.670849 -1.529429 11 1 0 -2.472491 -2.218696 -0.380131 12 6 0 -2.472069 0.140378 1.158926 13 1 0 -3.146447 -0.705175 1.126248 14 1 0 -2.784326 0.905238 1.856355 15 1 0 -0.761804 2.219066 1.198463 16 1 0 0.807198 -1.196324 -1.870315 17 16 0 1.626774 -0.288059 0.283422 18 8 0 0.822520 0.978929 1.093275 19 8 0 1.547165 -1.519789 1.053770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570987 1.1121867 0.9744172 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 352.8062850334 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000184 -0.001259 -0.004268 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.322834766707E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9991 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 -0.000144069 0.000720266 0.000152564 2 1 -0.000276282 -0.000085258 -0.000072846 3 6 0.000202004 -0.000102718 0.000669453 4 6 0.000004167 0.000065634 0.000289639 5 6 0.000294991 0.000641391 0.000381057 6 6 0.000097764 -0.001031276 0.000760240 7 6 0.000423032 -0.000061961 0.000323356 8 1 -0.000308005 -0.000306715 -0.000233674 9 6 0.000227543 -0.000075340 -0.000254723 10 1 0.000061538 0.000050448 -0.000063481 11 1 0.000078081 -0.000018432 -0.000047101 12 6 0.000092023 0.000257064 -0.000271793 13 1 -0.000012274 0.000070249 0.000115804 14 1 0.000026051 -0.000000820 0.000108667 15 1 -0.000119741 0.000009646 -0.000248708 16 1 -0.000021401 0.000046789 0.000189545 17 16 -0.001393722 0.000401634 -0.001763076 18 8 -0.000284563 -0.000493612 -0.000130474 19 8 0.001052864 -0.000086987 0.000095551 ------------------------------------------------------------------- Cartesian Forces: Max 0.001763076 RMS 0.000442872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001362306 RMS 0.000264372 Search for a local minimum. Step number 13 out of a maximum of 114 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 11 12 13 DE= -6.01D-05 DEPred=-4.96D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.49D-02 DXNew= 5.0454D+00 1.3456D-01 Trust test= 1.21D+00 RLast= 4.49D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.01251 0.01737 0.02033 0.02053 0.02071 Eigenvalues --- 0.02075 0.02093 0.02106 0.02384 0.02610 Eigenvalues --- 0.03665 0.04513 0.04748 0.06847 0.07541 Eigenvalues --- 0.08117 0.09584 0.10965 0.12435 0.13912 Eigenvalues --- 0.15270 0.15881 0.15999 0.16000 0.16032 Eigenvalues --- 0.16099 0.16195 0.18631 0.20892 0.24993 Eigenvalues --- 0.25128 0.25744 0.35655 0.36838 0.37025 Eigenvalues --- 0.37228 0.37230 0.37231 0.37245 0.37364 Eigenvalues --- 0.37435 0.37917 0.39830 0.41345 0.43002 Eigenvalues --- 0.44017 0.46558 0.52548 0.60698 0.65441 Eigenvalues --- 1.40346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.30606394D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27426 -0.21303 -0.06123 Iteration 1 RMS(Cart)= 0.00668349 RMS(Int)= 0.00001947 Iteration 2 RMS(Cart)= 0.00002265 RMS(Int)= 0.00000768 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03941 0.00019 0.00028 0.00062 0.00091 2.04032 R2 2.86385 -0.00007 -0.00084 -0.00140 -0.00225 2.86160 R3 2.53616 0.00051 -0.00040 0.00015 -0.00025 2.53591 R4 2.88580 0.00035 -0.00015 -0.00051 -0.00065 2.88515 R5 2.09426 0.00008 -0.00131 -0.00035 -0.00166 2.09260 R6 2.72483 0.00055 0.00142 0.00082 0.00224 2.72707 R7 2.80501 0.00027 -0.00062 -0.00088 -0.00150 2.80351 R8 2.51930 0.00032 -0.00018 0.00036 0.00018 2.51948 R9 2.85106 0.00092 0.00093 0.00108 0.00201 2.85306 R10 2.52300 0.00025 0.00070 -0.00089 -0.00019 2.52281 R11 2.82318 0.00020 -0.00043 -0.00061 -0.00105 2.82213 R12 2.08844 -0.00004 -0.00036 -0.00063 -0.00099 2.08745 R13 3.53799 0.00136 0.00052 0.00128 0.00179 3.53978 R14 2.04557 0.00023 -0.00011 0.00053 0.00042 2.04599 R15 2.04064 -0.00002 0.00009 -0.00012 -0.00003 2.04061 R16 2.04212 0.00002 0.00006 -0.00006 0.00000 2.04212 R17 2.04476 0.00003 0.00004 0.00009 0.00013 2.04490 R18 2.04311 -0.00002 -0.00009 -0.00013 -0.00022 2.04289 R19 3.22249 -0.00008 -0.00142 -0.00154 -0.00297 3.21953 R20 2.74949 0.00081 0.00004 0.00054 0.00058 2.75007 A1 2.07542 0.00009 -0.00070 0.00047 -0.00024 2.07517 A2 2.19901 -0.00001 0.00017 -0.00008 0.00008 2.19910 A3 2.00860 -0.00008 0.00059 -0.00049 0.00009 2.00869 A4 1.89898 0.00029 -0.00116 0.00059 -0.00057 1.89841 A5 2.00004 -0.00009 0.00094 0.00104 0.00197 2.00201 A6 1.86669 0.00006 0.00010 -0.00116 -0.00106 1.86563 A7 1.99345 -0.00004 0.00177 0.00195 0.00371 1.99716 A8 1.88708 -0.00013 -0.00037 0.00004 -0.00034 1.88674 A9 1.96230 -0.00006 0.00022 -0.00047 -0.00025 1.96205 A10 2.13031 -0.00006 -0.00056 -0.00016 -0.00074 2.12957 A11 2.19057 0.00012 0.00038 0.00062 0.00099 2.19156 A12 1.95968 -0.00010 0.00043 0.00083 0.00125 1.96093 A13 2.18210 0.00016 0.00021 -0.00003 0.00017 2.18227 A14 2.14138 -0.00006 -0.00064 -0.00075 -0.00140 2.13998 A15 1.91278 0.00009 -0.00097 0.00084 -0.00013 1.91265 A16 1.97273 0.00004 -0.00064 -0.00028 -0.00092 1.97181 A17 1.82938 -0.00015 -0.00172 -0.00317 -0.00488 1.82450 A18 1.98966 -0.00003 -0.00016 -0.00005 -0.00024 1.98942 A19 1.82880 0.00006 0.00161 0.00098 0.00258 1.83139 A20 1.91814 -0.00001 0.00198 0.00153 0.00350 1.92164 A21 2.02414 -0.00001 0.00030 0.00081 0.00111 2.02525 A22 2.18758 -0.00004 0.00002 -0.00064 -0.00064 2.18695 A23 2.07129 0.00005 -0.00032 -0.00004 -0.00038 2.07092 A24 2.15716 0.00003 -0.00030 0.00001 -0.00030 2.15686 A25 2.15365 0.00005 -0.00022 0.00001 -0.00022 2.15343 A26 1.97227 -0.00008 0.00055 -0.00013 0.00040 1.97267 A27 2.15302 0.00007 -0.00033 0.00026 -0.00008 2.15294 A28 2.15610 0.00002 -0.00012 0.00016 0.00003 2.15613 A29 1.97393 -0.00009 0.00042 -0.00028 0.00013 1.97406 A30 1.69641 -0.00032 -0.00020 -0.00133 -0.00154 1.69487 A31 1.88046 -0.00081 -0.00125 -0.00211 -0.00334 1.87712 A32 1.93022 0.00044 0.00318 0.00420 0.00737 1.93759 A33 2.02855 0.00034 0.00102 0.00190 0.00291 2.03146 A34 3.86673 -0.00004 0.00103 -0.00011 0.00091 3.86764 A35 1.99323 -0.00015 -0.00118 -0.00377 -0.00495 1.98828 D1 2.23441 0.00009 -0.00264 0.00450 0.00186 2.23628 D2 -0.02100 -0.00003 -0.00481 0.00046 -0.00434 -0.02534 D3 -2.01423 0.00012 -0.00362 0.00423 0.00061 -2.01362 D4 -0.92507 -0.00004 -0.00067 -0.00115 -0.00183 -0.92690 D5 3.10270 -0.00016 -0.00284 -0.00518 -0.00803 3.09467 D6 1.10947 -0.00001 -0.00166 -0.00141 -0.00308 1.10639 D7 -3.12419 -0.00021 0.00226 -0.00481 -0.00255 -3.12674 D8 -0.00295 0.00001 0.00190 0.00285 0.00476 0.00181 D9 0.03676 -0.00007 0.00015 0.00129 0.00145 0.03821 D10 -3.12519 0.00015 -0.00021 0.00896 0.00876 -3.11643 D11 0.85719 0.00009 0.00101 0.00203 0.00304 0.86023 D12 -2.29032 0.00001 0.00385 0.00003 0.00388 -2.28645 D13 3.11625 0.00018 0.00272 0.00555 0.00827 3.12452 D14 -0.03126 0.00010 0.00556 0.00354 0.00910 -0.02215 D15 -1.16425 -0.00006 0.00172 0.00306 0.00478 -1.15947 D16 1.97142 -0.00013 0.00456 0.00106 0.00561 1.97703 D17 -1.03736 -0.00006 -0.00050 -0.00336 -0.00387 -1.04123 D18 1.00504 0.00023 -0.00200 -0.00326 -0.00526 0.99978 D19 0.03204 -0.00007 -0.00118 -0.00297 -0.00415 0.02789 D20 -3.10176 -0.00017 0.00148 -0.00983 -0.00834 -3.11011 D21 -3.10339 0.00001 -0.00412 -0.00088 -0.00501 -3.10841 D22 0.04599 -0.00009 -0.00146 -0.00774 -0.00921 0.03678 D23 -3.12872 -0.00005 0.00030 -0.00369 -0.00339 -3.13211 D24 -0.00592 0.00013 -0.00196 0.00596 0.00400 -0.00192 D25 0.00615 -0.00014 0.00352 -0.00597 -0.00245 0.00371 D26 3.12896 0.00004 0.00126 0.00368 0.00494 3.13390 D27 -0.90319 0.00015 0.00095 0.00390 0.00485 -0.89835 D28 3.13992 0.00009 0.00249 0.00350 0.00600 -3.13726 D29 1.05125 0.00019 0.00153 0.00383 0.00535 1.05661 D30 2.23082 0.00025 -0.00165 0.01058 0.00893 2.23975 D31 -0.00925 0.00019 -0.00010 0.01018 0.01008 0.00083 D32 -2.09792 0.00028 -0.00106 0.01050 0.00944 -2.08848 D33 3.14103 0.00012 -0.00337 0.00821 0.00485 -3.13731 D34 -0.01731 0.00000 -0.00169 -0.00134 -0.00303 -0.02034 D35 0.00800 0.00002 -0.00044 0.00067 0.00023 0.00823 D36 3.13285 -0.00011 0.00124 -0.00889 -0.00765 3.12520 D37 0.89633 -0.00008 -0.00038 -0.00311 -0.00348 0.89285 D38 -2.22634 -0.00028 -0.00005 -0.01023 -0.01027 -2.23662 D39 3.12700 0.00003 -0.00221 -0.00282 -0.00502 3.12197 D40 0.00433 -0.00017 -0.00188 -0.00994 -0.01181 -0.00749 D41 -1.05850 0.00003 0.00121 -0.00032 0.00089 -1.05760 D42 2.10202 -0.00017 0.00154 -0.00744 -0.00590 2.09612 D43 -1.07135 -0.00008 -0.00148 -0.00332 -0.00478 -1.07613 D44 0.92479 0.00004 0.00155 0.00011 0.00166 0.92645 D45 0.94235 -0.00002 -0.00260 -0.00329 -0.00589 0.93646 D46 2.93849 0.00010 0.00043 0.00013 0.00055 2.93904 D47 3.08702 -0.00002 -0.00077 -0.00193 -0.00268 3.08434 D48 -1.20002 0.00010 0.00225 0.00149 0.00376 -1.19626 D49 0.05664 -0.00003 0.00218 0.00429 0.00648 0.06312 D50 -1.89917 0.00088 0.00274 0.00602 0.00877 -1.89041 Item Value Threshold Converged? Maximum Force 0.001362 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.031852 0.001800 NO RMS Displacement 0.006686 0.001200 NO Predicted change in Energy=-2.442952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.024983 0.171378 0.419146 2 1 0 -6.961167 0.350533 0.926293 3 6 0 -5.415671 1.284434 -0.407249 4 6 0 -3.966204 1.483357 0.029163 5 6 0 -3.211882 0.207095 0.084769 6 6 0 -4.050060 -0.974296 -0.340905 7 6 0 -5.333471 -0.978676 0.422708 8 1 0 -5.628053 -1.884293 0.937778 9 6 0 -1.938650 0.085419 0.467301 10 1 0 -1.410808 -0.856209 0.495240 11 1 0 -1.323096 0.923901 0.760265 12 6 0 -3.472653 2.688888 0.313177 13 1 0 -2.447274 2.855735 0.616042 14 1 0 -4.051440 3.600090 0.255001 15 1 0 -6.014781 2.215009 -0.443724 16 1 0 -3.499467 -1.931019 -0.299188 17 16 0 -4.540831 -0.590435 -2.107415 18 8 0 -5.413427 0.835445 -1.778726 19 8 0 -3.322523 -0.297823 -2.847640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079692 0.000000 3 C 1.514293 2.244786 0.000000 4 C 2.472236 3.325348 1.526755 0.000000 5 C 2.833129 3.845241 2.501885 1.483556 0.000000 6 C 2.406359 3.440277 2.640295 2.486773 1.509776 7 C 1.341948 2.160970 2.411898 2.843572 2.453853 8 H 2.156922 2.602263 3.448917 3.863727 3.307478 9 C 4.087521 5.050410 3.780496 2.501434 1.335012 10 H 4.727826 5.696361 4.629878 3.495832 2.131425 11 H 4.773929 5.669582 4.271093 2.798842 2.130169 12 C 3.586569 4.244237 2.503363 1.333253 2.505887 13 H 4.477113 5.171801 3.511053 2.129553 2.807520 14 H 3.959531 4.413249 2.768025 2.130452 3.499464 15 H 2.218350 2.499773 1.107354 2.226119 3.488161 16 H 3.363675 4.323269 3.744683 3.461737 2.191269 17 S 3.027636 3.993349 2.677881 3.032454 2.684740 18 O 2.376053 3.154009 1.443103 2.404726 2.951989 19 O 4.265599 5.282298 3.583339 3.444260 2.977618 6 7 8 9 10 6 C 0.000000 7 C 1.493408 0.000000 8 H 2.225575 1.082690 0.000000 9 C 2.496847 3.557962 4.208659 0.000000 10 H 2.771053 3.925245 4.363251 1.079843 0.000000 11 H 3.500294 4.451612 5.142968 1.080642 1.801867 12 C 3.765653 4.114082 5.094100 3.025719 4.105127 13 H 4.260728 4.803146 5.717406 2.820545 3.855824 14 H 4.613037 4.757817 5.747203 4.106320 5.185485 15 H 3.747314 3.378536 4.343084 4.688280 5.613430 16 H 1.104632 2.188986 2.462346 2.662645 2.479684 17 S 1.873170 2.679652 3.482718 3.722538 4.079399 18 O 2.683517 2.853724 3.849992 4.204908 4.904445 19 O 2.696414 3.899058 4.707627 3.612591 3.891182 11 12 13 14 15 11 H 0.000000 12 C 2.817030 0.000000 13 H 2.239767 1.082112 0.000000 14 H 3.855014 1.081049 1.804928 0.000000 15 H 5.012829 2.694416 3.776340 2.502274 0.000000 16 H 3.742941 4.660392 4.985757 5.586141 4.851519 17 S 4.568437 4.213577 4.865828 4.835392 3.579234 18 O 4.815091 3.402633 4.314458 3.692467 2.011729 19 O 4.302011 4.351292 4.765300 5.035020 4.397885 16 17 18 19 16 H 0.000000 17 S 2.480179 0.000000 18 O 3.674997 1.703701 0.000000 19 O 3.032037 1.455276 2.607442 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 -0.119414 1.896843 -0.886154 2 1 0 -0.266615 2.939296 -1.125650 3 6 0 -0.432771 1.416643 0.515381 4 6 0 -1.362786 0.209247 0.424570 5 6 0 -0.872753 -0.811496 -0.534017 6 6 0 0.446629 -0.426072 -1.158599 7 6 0 0.351009 0.955125 -1.718436 8 1 0 0.647967 1.120380 -2.746408 9 6 0 -1.505913 -1.947983 -0.833620 10 1 0 -1.125244 -2.677216 -1.533170 11 1 0 -2.442971 -2.243058 -0.383463 12 6 0 -2.478409 0.120300 1.149163 13 1 0 -3.148323 -0.728528 1.108258 14 1 0 -2.801376 0.882509 1.844431 15 1 0 -0.776060 2.207931 1.209823 16 1 0 0.819064 -1.177293 -1.877746 17 16 0 1.626910 -0.279621 0.288554 18 8 0 0.813435 0.979951 1.097462 19 8 0 1.550247 -1.520665 1.044704 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3565876 1.1149034 0.9739188 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 352.8496660572 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002365 0.001512 -0.003526 Ang= -0.52 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) = -0.323139265874E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9991 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 -0.000839246 0.000617800 0.000351564 2 1 -0.000060073 -0.000148006 -0.000076188 3 6 0.000497558 -0.000312832 -0.000105124 4 6 -0.000227112 0.000646136 0.000250788 5 6 0.000372505 -0.000067971 0.000171536 6 6 0.000369805 -0.000153310 0.001138254 7 6 0.000117858 -0.000638935 0.000052269 8 1 -0.000164084 -0.000168474 -0.000029017 9 6 0.000517787 0.000020292 -0.000625963 10 1 0.000054767 0.000019542 0.000125880 11 1 0.000046572 -0.000055696 0.000181751 12 6 0.000071512 0.000092324 0.000231263 13 1 -0.000006354 0.000084901 -0.000039788 14 1 0.000063283 0.000059284 -0.000098588 15 1 -0.000198832 0.000473974 0.000101558 16 1 0.000014839 -0.000123189 -0.000031739 17 16 -0.001214827 -0.000040143 -0.001577502 18 8 -0.000096524 -0.000384555 -0.000224275 19 8 0.000680566 0.000078857 0.000203324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577502 RMS 0.000419381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001204430 RMS 0.000253700 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -3.04D-05 DEPred=-2.44D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.37D-02 DXNew= 5.0454D+00 1.3114D-01 Trust test= 1.25D+00 RLast= 4.37D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00971 0.01342 0.02049 0.02061 0.02074 Eigenvalues --- 0.02076 0.02101 0.02120 0.02473 0.02785 Eigenvalues --- 0.03632 0.04331 0.05104 0.06967 0.07453 Eigenvalues --- 0.08146 0.09501 0.10980 0.12701 0.14003 Eigenvalues --- 0.15348 0.15881 0.15999 0.16000 0.16037 Eigenvalues --- 0.16135 0.16320 0.18456 0.20894 0.25007 Eigenvalues --- 0.25430 0.25722 0.35693 0.36988 0.37140 Eigenvalues --- 0.37220 0.37229 0.37236 0.37239 0.37348 Eigenvalues --- 0.37387 0.38475 0.40259 0.41255 0.43433 Eigenvalues --- 0.44360 0.46223 0.52627 0.60752 0.66951 Eigenvalues --- 1.35378 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-9.06825248D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.35572 -0.24185 -0.13745 0.02358 Iteration 1 RMS(Cart)= 0.00575795 RMS(Int)= 0.00001442 Iteration 2 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000533 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04032 -0.00001 0.00035 0.00017 0.00052 2.04084 R2 2.86160 0.00044 -0.00106 -0.00020 -0.00126 2.86034 R3 2.53591 0.00075 -0.00067 0.00140 0.00073 2.53665 R4 2.88515 0.00044 -0.00034 -0.00010 -0.00044 2.88471 R5 2.09260 0.00050 -0.00078 0.00065 -0.00013 2.09247 R6 2.72707 0.00053 0.00083 0.00115 0.00199 2.72906 R7 2.80351 0.00070 -0.00071 0.00013 -0.00057 2.80294 R8 2.51948 0.00028 -0.00036 0.00068 0.00032 2.51980 R9 2.85306 0.00067 0.00090 0.00021 0.00111 2.85417 R10 2.52281 0.00050 0.00046 -0.00055 -0.00009 2.52271 R11 2.82213 0.00043 -0.00051 -0.00018 -0.00069 2.82144 R12 2.08745 0.00011 -0.00045 -0.00018 -0.00063 2.08682 R13 3.53978 0.00120 0.00076 0.00185 0.00261 3.54239 R14 2.04599 0.00017 0.00014 0.00040 0.00054 2.04653 R15 2.04061 0.00001 0.00003 -0.00004 0.00000 2.04061 R16 2.04212 0.00003 0.00005 -0.00003 0.00002 2.04214 R17 2.04490 0.00000 0.00003 0.00004 0.00006 2.04496 R18 2.04289 0.00002 -0.00014 0.00004 -0.00010 2.04279 R19 3.21953 -0.00004 -0.00153 -0.00094 -0.00246 3.21706 R20 2.75007 0.00048 0.00049 -0.00049 0.00000 2.75007 A1 2.07517 0.00020 -0.00006 0.00065 0.00058 2.07576 A2 2.19910 -0.00002 0.00000 -0.00015 -0.00015 2.19895 A3 2.00869 -0.00018 0.00002 -0.00056 -0.00054 2.00815 A4 1.89841 0.00032 -0.00049 0.00084 0.00036 1.89876 A5 2.00201 -0.00008 0.00095 -0.00017 0.00077 2.00278 A6 1.86563 -0.00005 -0.00021 -0.00166 -0.00187 1.86376 A7 1.99716 -0.00022 0.00179 -0.00045 0.00134 1.99850 A8 1.88674 -0.00006 0.00011 0.00013 0.00023 1.88697 A9 1.96205 -0.00008 -0.00014 -0.00010 -0.00025 1.96180 A10 2.12957 0.00006 -0.00032 0.00004 -0.00027 2.12930 A11 2.19156 0.00002 0.00045 0.00005 0.00051 2.19206 A12 1.96093 -0.00014 0.00038 0.00052 0.00088 1.96181 A13 2.18227 0.00012 0.00013 -0.00008 0.00005 2.18231 A14 2.13998 0.00002 -0.00050 -0.00043 -0.00092 2.13906 A15 1.91265 0.00030 -0.00031 0.00250 0.00219 1.91484 A16 1.97181 -0.00004 -0.00038 -0.00003 -0.00041 1.97140 A17 1.82450 -0.00004 -0.00192 -0.00275 -0.00468 1.81982 A18 1.98942 -0.00005 -0.00003 -0.00030 -0.00033 1.98909 A19 1.83139 -0.00011 0.00134 -0.00057 0.00077 1.83216 A20 1.92164 -0.00007 0.00129 0.00088 0.00217 1.92381 A21 2.02525 -0.00005 0.00051 0.00049 0.00099 2.02624 A22 2.18695 -0.00003 -0.00035 -0.00036 -0.00072 2.18623 A23 2.07092 0.00008 -0.00011 -0.00010 -0.00022 2.07070 A24 2.15686 0.00006 -0.00006 0.00031 0.00024 2.15710 A25 2.15343 0.00007 -0.00003 0.00020 0.00016 2.15359 A26 1.97267 -0.00013 0.00008 -0.00034 -0.00027 1.97240 A27 2.15294 0.00007 -0.00007 0.00019 0.00011 2.15305 A28 2.15613 0.00002 -0.00004 0.00018 0.00013 2.15627 A29 1.97406 -0.00009 0.00013 -0.00044 -0.00032 1.97374 A30 1.69487 -0.00019 -0.00071 -0.00088 -0.00160 1.69328 A31 1.87712 -0.00069 -0.00131 -0.00051 -0.00181 1.87531 A32 1.93759 0.00015 0.00337 0.00204 0.00541 1.94300 A33 2.03146 0.00026 0.00119 0.00144 0.00261 2.03407 A34 3.86764 -0.00013 0.00074 -0.00184 -0.00110 3.86654 A35 1.98828 0.00001 -0.00257 0.00032 -0.00225 1.98603 D1 2.23628 0.00002 0.00058 0.00261 0.00319 2.23947 D2 -0.02534 0.00010 -0.00222 0.00262 0.00041 -0.02494 D3 -2.01362 0.00009 0.00035 0.00231 0.00265 -2.01097 D4 -0.92690 -0.00002 -0.00105 -0.00021 -0.00126 -0.92815 D5 3.09467 0.00007 -0.00385 -0.00020 -0.00404 3.09063 D6 1.10639 0.00006 -0.00128 -0.00051 -0.00180 1.10459 D7 -3.12674 -0.00004 -0.00127 -0.00192 -0.00320 -3.12993 D8 0.00181 0.00001 0.00215 0.00137 0.00352 0.00533 D9 0.03821 -0.00001 0.00048 0.00112 0.00160 0.03981 D10 -3.11643 0.00004 0.00391 0.00441 0.00832 -3.10811 D11 0.86023 0.00011 0.00165 0.00242 0.00407 0.86430 D12 -2.28645 0.00001 0.00185 -0.00007 0.00178 -2.28466 D13 3.12452 0.00010 0.00398 0.00255 0.00654 3.13106 D14 -0.02215 0.00000 0.00418 0.00007 0.00425 -0.01790 D15 -1.15947 0.00003 0.00210 0.00387 0.00596 -1.15351 D16 1.97703 -0.00008 0.00229 0.00138 0.00367 1.98071 D17 -1.04123 -0.00010 -0.00161 -0.00234 -0.00396 -1.04519 D18 0.99978 0.00023 -0.00223 -0.00215 -0.00440 0.99538 D19 0.02789 -0.00013 -0.00190 -0.00464 -0.00654 0.02134 D20 -3.11011 -0.00019 -0.00340 -0.00839 -0.01180 -3.12190 D21 -3.10841 -0.00003 -0.00210 -0.00205 -0.00415 -3.11256 D22 0.03678 -0.00008 -0.00360 -0.00580 -0.00941 0.02738 D23 -3.13211 0.00010 -0.00049 0.00425 0.00376 -3.12835 D24 -0.00192 -0.00004 0.00116 -0.00370 -0.00254 -0.00446 D25 0.00371 -0.00002 -0.00027 0.00143 0.00116 0.00487 D26 3.13390 -0.00016 0.00138 -0.00652 -0.00514 3.12875 D27 -0.89835 0.00014 0.00187 0.00537 0.00725 -0.89110 D28 -3.13726 0.00000 0.00246 0.00374 0.00621 -3.13106 D29 1.05661 0.00013 0.00233 0.00444 0.00677 1.06338 D30 2.23975 0.00020 0.00334 0.00902 0.01236 2.25211 D31 0.00083 0.00005 0.00393 0.00739 0.01132 0.01215 D32 -2.08848 0.00018 0.00380 0.00808 0.01187 -2.07661 D33 -3.13731 -0.00006 0.00059 -0.00245 -0.00186 -3.13916 D34 -0.02034 0.00017 -0.00043 0.00726 0.00683 -0.01352 D35 0.00823 -0.00012 -0.00106 -0.00656 -0.00762 0.00061 D36 3.12520 0.00011 -0.00209 0.00315 0.00106 3.12626 D37 0.89285 -0.00008 -0.00105 -0.00357 -0.00463 0.88822 D38 -2.23662 -0.00012 -0.00424 -0.00663 -0.01088 -2.24749 D39 3.12197 0.00008 -0.00185 -0.00175 -0.00360 3.11837 D40 -0.00749 0.00004 -0.00504 -0.00481 -0.00985 -0.01734 D41 -1.05760 -0.00010 0.00062 -0.00122 -0.00059 -1.05819 D42 2.09612 -0.00015 -0.00256 -0.00428 -0.00684 2.08928 D43 -1.07613 -0.00006 -0.00210 -0.00237 -0.00446 -1.08060 D44 0.92645 -0.00017 0.00090 -0.00065 0.00025 0.92670 D45 0.93646 0.00022 -0.00269 -0.00098 -0.00366 0.93280 D46 2.93904 0.00011 0.00031 0.00075 0.00106 2.94010 D47 3.08434 0.00006 -0.00120 -0.00118 -0.00237 3.08197 D48 -1.19626 -0.00006 0.00181 0.00054 0.00235 -1.19391 D49 0.06312 -0.00012 0.00278 0.00227 0.00506 0.06818 D50 -1.89041 0.00069 0.00358 0.00265 0.00624 -1.88416 Item Value Threshold Converged? Maximum Force 0.001204 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.023640 0.001800 NO RMS Displacement 0.005758 0.001200 NO Predicted change in Energy=-1.483370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.027005 0.173175 0.419841 2 1 0 -6.965779 0.351766 0.922970 3 6 0 -5.415577 1.284813 -0.405683 4 6 0 -3.966995 1.483378 0.033013 5 6 0 -3.212276 0.207568 0.085394 6 6 0 -4.051346 -0.975349 -0.336350 7 6 0 -5.336380 -0.977863 0.423816 8 1 0 -5.636616 -1.885368 0.932866 9 6 0 -1.935699 0.086956 0.456785 10 1 0 -1.407874 -0.854694 0.484259 11 1 0 -1.319185 0.925441 0.747755 12 6 0 -3.474205 2.688965 0.318888 13 1 0 -2.448437 2.856404 0.620222 14 1 0 -4.052422 3.600324 0.258508 15 1 0 -6.014679 2.215123 -0.446676 16 1 0 -3.501208 -1.931763 -0.290559 17 16 0 -4.536045 -0.590577 -2.105803 18 8 0 -5.411409 0.832024 -1.777014 19 8 0 -3.313306 -0.301792 -2.840198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079968 0.000000 3 C 1.513628 2.244776 0.000000 4 C 2.471822 3.326450 1.526523 0.000000 5 C 2.834738 3.848521 2.501230 1.483252 0.000000 6 C 2.407106 3.441081 2.640883 2.487746 1.510364 7 C 1.342337 2.161483 2.411232 2.843527 2.455930 8 H 2.157127 2.602219 3.448277 3.865981 3.313007 9 C 4.092381 5.058573 3.779982 2.501148 1.334963 10 H 4.732551 5.704237 4.629382 3.495612 2.131516 11 H 4.778807 5.678365 4.270831 2.798759 2.130224 12 C 3.585551 4.244821 2.503113 1.333419 2.506083 13 H 4.477277 5.174094 3.510883 2.129797 2.808170 14 H 3.958580 4.413874 2.767839 2.130635 3.499515 15 H 2.218232 2.500524 1.107286 2.226783 3.488100 16 H 3.363790 4.323241 3.744919 3.461913 2.191246 17 S 3.030702 3.995633 2.679752 3.033091 2.681556 18 O 2.374703 3.152242 1.444156 2.405575 2.948677 19 O 4.268209 5.284802 3.586604 3.445211 2.971320 6 7 8 9 10 6 C 0.000000 7 C 1.493041 0.000000 8 H 2.225337 1.082977 0.000000 9 C 2.496701 3.563643 4.220604 0.000000 10 H 2.770541 3.930901 4.375591 1.079842 0.000000 11 H 3.500426 4.457057 5.155106 1.080652 1.801715 12 C 3.766911 4.113919 5.096813 3.025965 4.105434 13 H 4.262238 4.804205 5.722467 2.821250 3.856618 14 H 4.614177 4.757696 5.749543 4.106529 5.185729 15 H 3.747794 3.378314 4.342821 4.688647 5.613651 16 H 1.104299 2.188175 2.461480 2.661685 2.478400 17 S 1.874553 2.681324 3.481558 3.713180 4.069844 18 O 2.681768 2.850434 3.844266 4.198279 4.897618 19 O 2.695856 3.899191 4.705475 3.594304 3.871483 11 12 13 14 15 11 H 0.000000 12 C 2.817455 0.000000 13 H 2.240556 1.082145 0.000000 14 H 3.855509 1.080998 1.804722 0.000000 15 H 5.013742 2.695296 3.777247 2.503301 0.000000 16 H 3.742049 4.660824 4.986420 5.586528 4.851657 17 S 4.559527 4.214502 4.865284 4.836063 3.579248 18 O 4.809312 3.404967 4.315560 3.695089 2.011641 19 O 4.284393 4.353198 4.764105 5.037338 4.400140 16 17 18 19 16 H 0.000000 17 S 2.482897 0.000000 18 O 3.673817 1.702397 0.000000 19 O 3.031959 1.455274 2.611117 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 -0.126176 1.903924 -0.875580 2 1 0 -0.274192 2.948034 -1.108512 3 6 0 -0.442898 1.413146 0.520806 4 6 0 -1.366849 0.202297 0.418676 5 6 0 -0.865407 -0.812109 -0.540266 6 6 0 0.452766 -0.414966 -1.161471 7 6 0 0.353471 0.969525 -1.711466 8 1 0 0.660954 1.144798 -2.734976 9 6 0 -1.484917 -1.956140 -0.839477 10 1 0 -1.097019 -2.679979 -1.540655 11 1 0 -2.421023 -2.259960 -0.393147 12 6 0 -2.485941 0.104817 1.137104 13 1 0 -3.150338 -0.748109 1.090934 14 1 0 -2.814694 0.860868 1.836293 15 1 0 -0.790048 2.198050 1.220444 16 1 0 0.829371 -1.159195 -1.885189 17 16 0 1.625851 -0.275014 0.293944 18 8 0 0.805004 0.977923 1.102965 19 8 0 1.549883 -1.523830 1.037254 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3556937 1.1175007 0.9732138 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 352.8661548075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002597 0.001915 -0.002431 Ang= -0.46 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) = -0.323305983001E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 0.9991 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 -0.000874802 0.000069491 0.000358490 2 1 0.000129611 -0.000149642 -0.000061468 3 6 0.000528560 -0.000400284 -0.000394852 4 6 -0.000246095 0.000958145 0.000088687 5 6 0.000313186 -0.000448365 0.000043293 6 6 0.000462116 0.000408067 0.001151621 7 6 -0.000262073 -0.000548883 -0.000124669 8 1 -0.000008215 0.000018477 0.000119561 9 6 0.000434085 -0.000032979 0.000103654 10 1 0.000105300 0.000030425 -0.000085775 11 1 0.000096009 -0.000018279 -0.000015954 12 6 0.000181065 -0.000038060 -0.000192031 13 1 -0.000072299 0.000033710 0.000126536 14 1 -0.000014845 0.000036129 0.000075521 15 1 -0.000143958 0.000506764 0.000166992 16 1 0.000040090 -0.000204473 -0.000155949 17 16 -0.001216084 -0.000398056 -0.001251510 18 8 -0.000004414 -0.000035289 -0.000176677 19 8 0.000552763 0.000213103 0.000224532 ------------------------------------------------------------------- Cartesian Forces: Max 0.001251510 RMS 0.000403316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000975630 RMS 0.000224927 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.67D-05 DEPred=-1.48D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 5.0454D+00 1.2805D-01 Trust test= 1.12D+00 RLast= 4.27D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00739 0.01279 0.02053 0.02066 0.02076 Eigenvalues --- 0.02093 0.02099 0.02183 0.02490 0.03406 Eigenvalues --- 0.03731 0.04293 0.05297 0.06979 0.07539 Eigenvalues --- 0.08204 0.09591 0.11016 0.12721 0.14015 Eigenvalues --- 0.15429 0.15896 0.15999 0.16000 0.16038 Eigenvalues --- 0.16117 0.16390 0.18260 0.20930 0.25008 Eigenvalues --- 0.25460 0.25652 0.35545 0.37012 0.37105 Eigenvalues --- 0.37212 0.37229 0.37232 0.37255 0.37335 Eigenvalues --- 0.37426 0.38505 0.40030 0.41141 0.43665 Eigenvalues --- 0.45023 0.46084 0.52919 0.60659 0.67239 Eigenvalues --- 1.26554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.62145671D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13842 0.17437 -0.47208 0.10562 0.05368 Iteration 1 RMS(Cart)= 0.00506081 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00001453 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04084 -0.00017 0.00016 -0.00034 -0.00018 2.04066 R2 2.86034 0.00063 -0.00035 0.00034 -0.00001 2.86033 R3 2.53665 0.00035 0.00010 0.00007 0.00017 2.53682 R4 2.88471 0.00037 -0.00020 0.00001 -0.00019 2.88452 R5 2.09247 0.00050 0.00036 0.00048 0.00083 2.09330 R6 2.72906 0.00032 -0.00005 0.00053 0.00048 2.72954 R7 2.80294 0.00075 -0.00016 0.00064 0.00048 2.80342 R8 2.51980 0.00007 0.00007 -0.00016 -0.00009 2.51971 R9 2.85417 0.00039 0.00017 -0.00021 -0.00004 2.85413 R10 2.52271 0.00061 -0.00039 0.00108 0.00068 2.52340 R11 2.82144 0.00043 -0.00015 -0.00032 -0.00048 2.82096 R12 2.08682 0.00019 -0.00017 0.00011 -0.00006 2.08676 R13 3.54239 0.00098 0.00059 0.00172 0.00231 3.54470 R14 2.04653 0.00004 0.00028 -0.00004 0.00024 2.04677 R15 2.04061 0.00002 -0.00006 0.00014 0.00008 2.04069 R16 2.04214 0.00004 -0.00002 0.00012 0.00010 2.04224 R17 2.04496 -0.00003 0.00001 -0.00004 -0.00003 2.04493 R18 2.04279 0.00003 -0.00004 0.00007 0.00003 2.04282 R19 3.21706 0.00002 -0.00040 -0.00114 -0.00154 3.21553 R20 2.75007 0.00039 0.00026 -0.00027 -0.00002 2.75005 A1 2.07576 0.00019 0.00053 0.00045 0.00097 2.07673 A2 2.19895 -0.00005 -0.00013 -0.00012 -0.00025 2.19869 A3 2.00815 -0.00015 -0.00048 -0.00030 -0.00078 2.00737 A4 1.89876 0.00024 0.00062 0.00006 0.00068 1.89944 A5 2.00278 -0.00004 0.00013 -0.00016 -0.00003 2.00275 A6 1.86376 -0.00005 -0.00060 -0.00034 -0.00093 1.86284 A7 1.99850 -0.00025 0.00022 -0.00077 -0.00054 1.99796 A8 1.88697 0.00005 0.00028 0.00067 0.00095 1.88792 A9 1.96180 -0.00008 -0.00030 -0.00010 -0.00040 1.96139 A10 2.12930 0.00010 0.00013 0.00014 0.00028 2.12958 A11 2.19206 -0.00002 0.00013 -0.00003 0.00012 2.19218 A12 1.96181 -0.00018 0.00017 -0.00032 -0.00016 1.96165 A13 2.18231 0.00009 -0.00007 0.00021 0.00014 2.18245 A14 2.13906 0.00009 -0.00010 0.00011 0.00001 2.13907 A15 1.91484 0.00033 0.00088 0.00158 0.00246 1.91729 A16 1.97140 -0.00010 0.00011 0.00003 0.00013 1.97154 A17 1.81982 0.00008 -0.00098 -0.00094 -0.00193 1.81789 A18 1.98909 -0.00004 0.00002 -0.00007 -0.00004 1.98905 A19 1.83216 -0.00019 -0.00012 -0.00029 -0.00039 1.83176 A20 1.92381 -0.00008 -0.00004 -0.00042 -0.00046 1.92335 A21 2.02624 -0.00003 0.00030 0.00001 0.00030 2.02655 A22 2.18623 -0.00004 -0.00036 -0.00005 -0.00042 2.18581 A23 2.07070 0.00007 0.00010 0.00003 0.00012 2.07082 A24 2.15710 0.00004 0.00017 0.00023 0.00041 2.15751 A25 2.15359 0.00006 0.00013 0.00023 0.00036 2.15395 A26 1.97240 -0.00011 -0.00034 -0.00047 -0.00081 1.97160 A27 2.15305 0.00006 0.00022 0.00009 0.00030 2.15336 A28 2.15627 0.00000 0.00010 0.00010 0.00019 2.15646 A29 1.97374 -0.00006 -0.00028 -0.00015 -0.00044 1.97331 A30 1.69328 -0.00011 -0.00062 -0.00030 -0.00091 1.69237 A31 1.87531 -0.00064 -0.00042 -0.00115 -0.00157 1.87374 A32 1.94300 -0.00003 0.00100 0.00107 0.00206 1.94506 A33 2.03407 0.00012 0.00058 0.00026 0.00084 2.03491 A34 3.86654 -0.00008 -0.00047 -0.00049 -0.00096 3.86558 A35 1.98603 0.00002 -0.00129 0.00050 -0.00079 1.98524 D1 2.23947 -0.00006 0.00293 -0.00136 0.00157 2.24104 D2 -0.02494 0.00011 0.00198 -0.00023 0.00175 -0.02319 D3 -2.01097 0.00009 0.00327 -0.00073 0.00254 -2.00843 D4 -0.92815 -0.00002 -0.00040 -0.00029 -0.00069 -0.92884 D5 3.09063 0.00015 -0.00135 0.00084 -0.00051 3.09012 D6 1.10459 0.00013 -0.00006 0.00034 0.00028 1.10487 D7 -3.12993 0.00007 -0.00303 0.00129 -0.00174 -3.13168 D8 0.00533 0.00000 0.00075 0.00017 0.00092 0.00625 D9 0.03981 0.00002 0.00055 0.00013 0.00068 0.04049 D10 -3.10811 -0.00005 0.00434 -0.00099 0.00334 -3.10477 D11 0.86430 0.00006 0.00098 0.00203 0.00302 0.86731 D12 -2.28466 0.00004 -0.00120 0.00321 0.00202 -2.28264 D13 3.13106 0.00001 0.00188 0.00124 0.00312 3.13418 D14 -0.01790 -0.00001 -0.00030 0.00242 0.00213 -0.01578 D15 -1.15351 -0.00003 0.00120 0.00204 0.00324 -1.15027 D16 1.98071 -0.00006 -0.00098 0.00322 0.00225 1.98296 D17 -1.04519 -0.00002 -0.00148 -0.00059 -0.00207 -1.04725 D18 0.99538 0.00026 -0.00092 -0.00036 -0.00128 0.99410 D19 0.02134 -0.00012 -0.00149 -0.00320 -0.00470 0.01665 D20 -3.12190 -0.00016 -0.00549 -0.00422 -0.00972 -3.13163 D21 -3.11256 -0.00009 0.00076 -0.00444 -0.00366 -3.11622 D22 0.02738 -0.00013 -0.00323 -0.00545 -0.00869 0.01869 D23 -3.12835 -0.00010 -0.00049 -0.00246 -0.00295 -3.13130 D24 -0.00446 0.00008 0.00224 -0.00024 0.00201 -0.00245 D25 0.00487 -0.00013 -0.00297 -0.00112 -0.00408 0.00078 D26 3.12875 0.00005 -0.00023 0.00111 0.00088 3.12963 D27 -0.89110 0.00008 0.00188 0.00262 0.00450 -0.88660 D28 -3.13106 -0.00006 0.00103 0.00139 0.00242 -3.12864 D29 1.06338 0.00004 0.00165 0.00248 0.00413 1.06751 D30 2.25211 0.00012 0.00577 0.00360 0.00938 2.26149 D31 0.01215 -0.00002 0.00492 0.00238 0.00730 0.01945 D32 -2.07661 0.00008 0.00554 0.00347 0.00901 -2.06760 D33 -3.13916 0.00012 0.00332 0.00138 0.00469 -3.13447 D34 -0.01352 -0.00001 0.00148 0.00016 0.00164 -0.01188 D35 0.00061 0.00008 -0.00109 0.00026 -0.00082 -0.00021 D36 3.12626 -0.00006 -0.00292 -0.00095 -0.00387 3.12238 D37 0.88822 -0.00001 -0.00138 -0.00084 -0.00222 0.88599 D38 -2.24749 0.00005 -0.00490 0.00021 -0.00469 -2.25219 D39 3.11837 0.00010 -0.00047 0.00047 -0.00001 3.11836 D40 -0.01734 0.00016 -0.00399 0.00151 -0.00248 -0.01981 D41 -1.05819 -0.00015 -0.00058 -0.00029 -0.00087 -1.05906 D42 2.08928 -0.00008 -0.00409 0.00076 -0.00334 2.08594 D43 -1.08060 -0.00001 -0.00118 -0.00105 -0.00223 -1.08283 D44 0.92670 -0.00027 -0.00047 -0.00034 -0.00080 0.92590 D45 0.93280 0.00031 -0.00066 0.00019 -0.00046 0.93233 D46 2.94010 0.00005 0.00005 0.00091 0.00097 2.94106 D47 3.08197 0.00010 -0.00069 -0.00031 -0.00101 3.08096 D48 -1.19391 -0.00015 0.00002 0.00041 0.00042 -1.19350 D49 0.06818 -0.00019 0.00130 0.00030 0.00160 0.06978 D50 -1.88416 0.00058 0.00177 0.00140 0.00317 -1.88099 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.022850 0.001800 NO RMS Displacement 0.005060 0.001200 NO Predicted change in Energy=-7.445121D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.029297 0.174479 0.419020 2 1 0 -6.969870 0.352826 0.918657 3 6 0 -5.415015 1.284694 -0.406287 4 6 0 -3.967419 1.483581 0.035162 5 6 0 -3.212295 0.207689 0.086847 6 6 0 -4.052398 -0.975516 -0.331941 7 6 0 -5.339109 -0.976920 0.424886 8 1 0 -5.642495 -1.884796 0.931666 9 6 0 -1.932932 0.088042 0.450175 10 1 0 -1.403526 -0.852883 0.473410 11 1 0 -1.314420 0.927008 0.735664 12 6 0 -3.475309 2.689020 0.322608 13 1 0 -2.450892 2.856406 0.628478 14 1 0 -4.053870 3.600262 0.263475 15 1 0 -6.013571 2.215766 -0.449813 16 1 0 -3.503053 -1.932263 -0.284417 17 16 0 -4.533615 -0.592286 -2.103973 18 8 0 -5.409397 0.829522 -1.777090 19 8 0 -3.307959 -0.306099 -2.834494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079872 0.000000 3 C 1.513622 2.245312 0.000000 4 C 2.472335 3.327745 1.526424 0.000000 5 C 2.836713 3.851278 2.501020 1.483504 0.000000 6 C 2.407189 3.440949 2.640228 2.487799 1.510341 7 C 1.342428 2.161346 2.410707 2.843850 2.457826 8 H 2.157089 2.601739 3.447830 3.867243 3.316336 9 C 4.097395 5.065603 3.780266 2.501780 1.335324 10 H 4.738796 5.712807 4.629811 3.496380 2.132109 11 H 4.785042 5.687468 4.271636 2.799800 2.130801 12 C 3.585396 4.245590 2.503174 1.333371 2.506344 13 H 4.476783 5.174290 3.510989 2.129912 2.808701 14 H 3.957587 4.413407 2.768240 2.130713 3.499857 15 H 2.218551 2.501552 1.107727 2.226665 3.488199 16 H 3.363791 4.322943 3.744230 3.462045 2.191294 17 S 3.031581 3.995605 2.679936 3.034090 2.680586 18 O 2.374081 3.151090 1.444408 2.406523 2.947575 19 O 4.268722 5.284876 3.586991 3.445688 2.967721 6 7 8 9 10 6 C 0.000000 7 C 1.492787 0.000000 8 H 2.225287 1.083102 0.000000 9 C 2.496998 3.568869 4.229040 0.000000 10 H 2.771309 3.937836 4.386765 1.079885 0.000000 11 H 3.500843 4.463143 5.164968 1.080706 1.801313 12 C 3.767000 4.113797 5.097788 3.026596 4.106105 13 H 4.262728 4.803919 5.723395 2.822041 3.857441 14 H 4.614354 4.756941 5.749441 4.107179 5.186414 15 H 3.747582 3.378349 4.342901 4.689222 5.614398 16 H 1.104266 2.187896 2.461366 2.662055 2.479390 17 S 1.875775 2.681770 3.480704 3.708109 4.063037 18 O 2.681057 2.849013 3.841774 4.194796 4.893081 19 O 2.695382 3.898606 4.703861 3.582611 3.855914 11 12 13 14 15 11 H 0.000000 12 C 2.818642 0.000000 13 H 2.241793 1.082130 0.000000 14 H 3.856661 1.081014 1.804463 0.000000 15 H 5.014806 2.695066 3.777012 2.503206 0.000000 16 H 3.742474 4.661062 4.987160 5.586807 4.851412 17 S 4.553571 4.216073 4.868008 4.838638 3.579339 18 O 4.805442 3.406928 4.318306 3.698426 2.012055 19 O 4.270922 4.355001 4.767408 5.041175 4.400778 16 17 18 19 16 H 0.000000 17 S 2.483622 0.000000 18 O 3.672830 1.701583 0.000000 19 O 3.030737 1.455266 2.612237 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 -0.127056 1.908314 -0.869480 2 1 0 -0.273710 2.953354 -1.098622 3 6 0 -0.447083 1.410915 0.523800 4 6 0 -1.369540 0.199658 0.414719 5 6 0 -0.862252 -0.812110 -0.544327 6 6 0 0.455289 -0.408871 -1.162885 7 6 0 0.356497 0.977571 -1.707339 8 1 0 0.669582 1.158042 -2.728376 9 6 0 -1.473887 -1.961301 -0.841573 10 1 0 -1.080056 -2.685042 -1.539604 11 1 0 -2.407723 -2.271367 -0.394657 12 6 0 -2.491375 0.098928 1.128315 13 1 0 -3.156231 -0.753218 1.075239 14 1 0 -2.824824 0.853320 1.827097 15 1 0 -0.797189 2.192615 1.226245 16 1 0 0.835202 -1.149622 -1.888389 17 16 0 1.625155 -0.273275 0.297101 18 8 0 0.800721 0.975739 1.106828 19 8 0 1.547893 -1.526278 1.033180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3552275 1.1190644 0.9725015 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 352.8674789116 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001324 0.001299 -0.000983 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323412355471E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-08 -V/T= 0.9991 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 -0.000718050 -0.000024153 0.000232532 2 1 0.000138558 -0.000071142 -0.000028499 3 6 0.000297344 -0.000154054 -0.000328212 4 6 -0.000144012 0.000671602 -0.000015162 5 6 0.000631027 -0.000410573 0.000038372 6 6 0.000497581 0.000369658 0.000955973 7 6 -0.000321702 -0.000539669 -0.000110253 8 1 0.000066887 0.000080999 0.000170261 9 6 0.000069405 0.000051376 -0.000109827 10 1 -0.000002377 0.000014676 -0.000010063 11 1 -0.000004867 -0.000020799 0.000032838 12 6 0.000085534 -0.000019803 0.000168870 13 1 -0.000029845 0.000014106 0.000003678 14 1 -0.000001396 0.000030185 -0.000033738 15 1 -0.000054636 0.000321771 0.000150101 16 1 0.000052034 -0.000190920 -0.000126434 17 16 -0.001063844 -0.000545619 -0.000962871 18 8 -0.000006053 0.000175567 -0.000182223 19 8 0.000508413 0.000246793 0.000154657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063844 RMS 0.000340520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799328 RMS 0.000174592 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -1.06D-05 DEPred=-7.45D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 5.0454D+00 8.0496D-02 Trust test= 1.43D+00 RLast= 2.68D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00587 0.01376 0.02051 0.02066 0.02077 Eigenvalues --- 0.02088 0.02107 0.02233 0.02628 0.03630 Eigenvalues --- 0.03931 0.04219 0.05316 0.06809 0.07639 Eigenvalues --- 0.08162 0.09828 0.10849 0.12587 0.13717 Eigenvalues --- 0.15109 0.15704 0.15987 0.16000 0.16006 Eigenvalues --- 0.16043 0.16256 0.18794 0.20941 0.24976 Eigenvalues --- 0.25085 0.25587 0.34671 0.35884 0.37102 Eigenvalues --- 0.37218 0.37230 0.37233 0.37262 0.37320 Eigenvalues --- 0.37463 0.37913 0.38677 0.41146 0.43208 Eigenvalues --- 0.44010 0.46019 0.54832 0.60856 0.68711 Eigenvalues --- 1.07472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.95938795D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.86498 -0.64681 -0.45266 0.18945 0.04505 Iteration 1 RMS(Cart)= 0.00645553 RMS(Int)= 0.00001181 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04066 -0.00015 -0.00029 -0.00029 -0.00057 2.04009 R2 2.86033 0.00054 0.00036 0.00017 0.00053 2.86086 R3 2.53682 0.00032 0.00052 -0.00024 0.00027 2.53710 R4 2.88452 0.00030 -0.00007 -0.00007 -0.00014 2.88439 R5 2.09330 0.00029 0.00122 -0.00002 0.00120 2.09450 R6 2.72954 0.00027 0.00020 -0.00001 0.00019 2.72972 R7 2.80342 0.00055 0.00072 0.00012 0.00085 2.80426 R8 2.51971 0.00007 0.00005 -0.00016 -0.00011 2.51960 R9 2.85413 0.00024 -0.00038 -0.00032 -0.00070 2.85343 R10 2.52340 0.00003 0.00045 -0.00105 -0.00060 2.52279 R11 2.82096 0.00040 -0.00026 -0.00023 -0.00049 2.82047 R12 2.08676 0.00019 0.00009 0.00012 0.00021 2.08697 R13 3.54470 0.00080 0.00208 0.00156 0.00365 3.54835 R14 2.04677 -0.00001 0.00023 -0.00012 0.00011 2.04688 R15 2.04069 -0.00001 0.00006 -0.00008 -0.00002 2.04066 R16 2.04224 -0.00001 0.00008 -0.00009 -0.00002 2.04222 R17 2.04493 -0.00003 -0.00004 -0.00004 -0.00008 2.04485 R18 2.04282 0.00003 0.00008 0.00002 0.00009 2.04291 R19 3.21553 0.00018 -0.00096 -0.00071 -0.00168 3.21385 R20 2.75005 0.00040 -0.00021 0.00062 0.00041 2.75046 A1 2.07673 0.00010 0.00108 0.00011 0.00119 2.07792 A2 2.19869 -0.00002 -0.00028 0.00007 -0.00021 2.19849 A3 2.00737 -0.00008 -0.00086 -0.00013 -0.00099 2.00638 A4 1.89944 0.00012 0.00095 -0.00038 0.00056 1.89999 A5 2.00275 -0.00002 -0.00045 0.00021 -0.00023 2.00252 A6 1.86284 -0.00001 -0.00100 0.00018 -0.00082 1.86201 A7 1.99796 -0.00017 -0.00128 -0.00009 -0.00136 1.99660 A8 1.88792 0.00005 0.00093 0.00083 0.00176 1.88969 A9 1.96139 -0.00003 -0.00035 -0.00016 -0.00052 1.96087 A10 2.12958 0.00008 0.00041 0.00025 0.00066 2.13024 A11 2.19218 -0.00005 -0.00007 -0.00007 -0.00014 2.19204 A12 1.96165 -0.00010 -0.00026 -0.00010 -0.00038 1.96127 A13 2.18245 0.00002 0.00006 -0.00011 -0.00006 2.18239 A14 2.13907 0.00008 0.00019 0.00021 0.00040 2.13946 A15 1.91729 0.00023 0.00276 0.00076 0.00352 1.92081 A16 1.97154 -0.00008 0.00030 0.00011 0.00041 1.97194 A17 1.81789 0.00007 -0.00137 -0.00066 -0.00204 1.81585 A18 1.98905 -0.00002 -0.00005 0.00020 0.00015 1.98920 A19 1.83176 -0.00016 -0.00099 0.00008 -0.00090 1.83086 A20 1.92335 -0.00004 -0.00091 -0.00059 -0.00150 1.92185 A21 2.02655 -0.00005 0.00017 -0.00005 0.00012 2.02666 A22 2.18581 -0.00001 -0.00034 -0.00010 -0.00044 2.18537 A23 2.07082 0.00006 0.00017 0.00015 0.00033 2.07115 A24 2.15751 -0.00001 0.00049 -0.00021 0.00028 2.15778 A25 2.15395 0.00002 0.00041 -0.00006 0.00034 2.15429 A26 1.97160 -0.00001 -0.00088 0.00027 -0.00062 1.97098 A27 2.15336 0.00002 0.00034 -0.00003 0.00031 2.15367 A28 2.15646 -0.00001 0.00021 -0.00001 0.00020 2.15666 A29 1.97331 -0.00002 -0.00053 0.00002 -0.00051 1.97280 A30 1.69237 -0.00006 -0.00073 -0.00026 -0.00098 1.69139 A31 1.87374 -0.00054 -0.00084 -0.00240 -0.00325 1.87049 A32 1.94506 -0.00009 0.00083 0.00049 0.00132 1.94638 A33 2.03491 0.00004 0.00050 0.00012 0.00063 2.03554 A34 3.86558 -0.00004 -0.00145 0.00039 -0.00105 3.86453 A35 1.98524 0.00003 0.00025 -0.00058 -0.00034 1.98491 D1 2.24104 -0.00007 0.00185 -0.00175 0.00010 2.24114 D2 -0.02319 0.00008 0.00314 -0.00147 0.00167 -0.02152 D3 -2.00843 0.00005 0.00289 -0.00088 0.00201 -2.00643 D4 -0.92884 0.00001 -0.00030 0.00014 -0.00016 -0.92900 D5 3.09012 0.00016 0.00099 0.00042 0.00141 3.09153 D6 1.10487 0.00013 0.00074 0.00100 0.00175 1.10662 D7 -3.13168 0.00009 -0.00171 0.00080 -0.00091 -3.13258 D8 0.00625 -0.00001 0.00020 -0.00062 -0.00042 0.00583 D9 0.04049 0.00000 0.00059 -0.00124 -0.00065 0.03984 D10 -3.10477 -0.00010 0.00250 -0.00266 -0.00017 -3.10493 D11 0.86731 0.00006 0.00259 0.00263 0.00522 0.87253 D12 -2.28264 0.00005 0.00083 0.00433 0.00516 -2.27748 D13 3.13418 -0.00001 0.00176 0.00252 0.00427 3.13845 D14 -0.01578 -0.00001 0.00000 0.00422 0.00421 -0.01156 D15 -1.15027 -0.00002 0.00277 0.00218 0.00495 -1.14531 D16 1.98296 -0.00002 0.00101 0.00388 0.00490 1.98786 D17 -1.04725 0.00004 -0.00166 0.00042 -0.00123 -1.04849 D18 0.99410 0.00019 -0.00060 0.00048 -0.00012 0.99398 D19 0.01665 -0.00012 -0.00434 -0.00373 -0.00806 0.00859 D20 -3.13163 -0.00010 -0.00905 -0.00349 -0.01253 3.13903 D21 -3.11622 -0.00011 -0.00251 -0.00550 -0.00800 -3.12423 D22 0.01869 -0.00010 -0.00722 -0.00526 -0.01248 0.00621 D23 -3.13130 -0.00001 -0.00111 -0.00037 -0.00148 -3.13278 D24 -0.00245 -0.00003 0.00045 -0.00221 -0.00176 -0.00421 D25 0.00078 -0.00001 -0.00311 0.00157 -0.00154 -0.00076 D26 3.12963 -0.00003 -0.00154 -0.00028 -0.00182 3.12781 D27 -0.88660 0.00007 0.00423 0.00240 0.00664 -0.87996 D28 -3.12864 -0.00003 0.00178 0.00142 0.00319 -3.12545 D29 1.06751 0.00002 0.00358 0.00249 0.00607 1.07357 D30 2.26149 0.00005 0.00881 0.00217 0.01099 2.27248 D31 0.01945 -0.00004 0.00636 0.00119 0.00754 0.02699 D32 -2.06760 0.00001 0.00816 0.00226 0.01042 -2.05718 D33 -3.13447 0.00000 0.00301 0.00010 0.00312 -3.13136 D34 -0.01188 0.00002 0.00362 -0.00063 0.00299 -0.00889 D35 -0.00021 0.00002 -0.00216 0.00036 -0.00180 -0.00201 D36 3.12238 0.00004 -0.00155 -0.00037 -0.00192 3.12046 D37 0.88599 0.00000 -0.00213 0.00043 -0.00170 0.88429 D38 -2.25219 0.00009 -0.00390 0.00176 -0.00215 -2.25434 D39 3.11836 0.00007 0.00057 0.00138 0.00195 3.12032 D40 -0.01981 0.00016 -0.00120 0.00271 0.00151 -0.01831 D41 -1.05906 -0.00010 -0.00125 0.00083 -0.00042 -1.05949 D42 2.08594 -0.00001 -0.00302 0.00215 -0.00087 2.08507 D43 -1.08283 0.00005 -0.00158 -0.00011 -0.00169 -1.08452 D44 0.92590 -0.00023 -0.00121 -0.00035 -0.00157 0.92434 D45 0.93233 0.00027 0.00051 0.00050 0.00100 0.93334 D46 2.94106 -0.00001 0.00088 0.00025 0.00113 2.94220 D47 3.08096 0.00012 -0.00065 0.00045 -0.00021 3.08075 D48 -1.19350 -0.00016 -0.00028 0.00021 -0.00008 -1.19358 D49 0.06978 -0.00020 0.00069 -0.00082 -0.00013 0.06965 D50 -1.88099 0.00046 0.00174 0.00184 0.00357 -1.87742 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.027900 0.001800 NO RMS Displacement 0.006455 0.001200 NO Predicted change in Energy=-7.148888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.032337 0.175984 0.416780 2 1 0 -6.974421 0.354643 0.912792 3 6 0 -5.414030 1.284452 -0.408384 4 6 0 -3.967946 1.483731 0.037573 5 6 0 -3.211857 0.207813 0.087339 6 6 0 -4.053491 -0.975521 -0.326644 7 6 0 -5.342112 -0.975537 0.426412 8 1 0 -5.647548 -1.882559 0.933621 9 6 0 -1.929857 0.089778 0.440586 10 1 0 -1.398965 -0.850382 0.460058 11 1 0 -1.309781 0.929323 0.720899 12 6 0 -3.477269 2.688485 0.330021 13 1 0 -2.454216 2.855630 0.640410 14 1 0 -4.055571 3.599938 0.270709 15 1 0 -6.011525 2.216838 -0.454468 16 1 0 -3.505162 -1.932906 -0.277690 17 16 0 -4.531858 -0.595432 -2.102165 18 8 0 -5.406457 0.826767 -1.778445 19 8 0 -3.302037 -0.312514 -2.827370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079569 0.000000 3 C 1.513902 2.246078 0.000000 4 C 2.472996 3.328624 1.526351 0.000000 5 C 2.839833 3.854844 2.500892 1.483952 0.000000 6 C 2.407171 3.440548 2.639172 2.487547 1.509970 7 C 1.342573 2.161106 2.410313 2.843858 2.460341 8 H 2.157031 2.601172 3.447530 3.867282 3.319404 9 C 4.103454 5.073535 3.779876 2.501866 1.335005 10 H 4.745886 5.722129 4.629520 3.496604 2.131965 11 H 4.791925 5.696949 4.271565 2.800026 2.130697 12 C 3.584489 4.244587 2.503516 1.333313 2.506605 13 H 4.475875 5.173140 3.511277 2.130000 2.809064 14 H 3.956311 4.411790 2.769125 2.130813 3.500284 15 H 2.219143 2.502866 1.108362 2.226155 3.488249 16 H 3.363973 4.322718 3.743294 3.462220 2.191335 17 S 3.031766 3.994837 2.679755 3.036345 2.679838 18 O 2.373660 3.150265 1.444507 2.408077 2.946273 19 O 4.268217 5.283968 3.586407 3.446422 2.962161 6 7 8 9 10 6 C 0.000000 7 C 1.492527 0.000000 8 H 2.225309 1.083162 0.000000 9 C 2.496663 3.574714 4.237266 0.000000 10 H 2.771474 3.945276 4.397739 1.079873 0.000000 11 H 3.500532 4.469330 5.173795 1.080697 1.800928 12 C 3.766720 4.112419 5.095968 3.026547 4.106073 13 H 4.262698 4.802455 5.721344 2.822201 3.857539 14 H 4.614289 4.755460 5.747313 4.107158 5.186401 15 H 3.747185 3.378657 4.343308 4.688872 5.614260 16 H 1.104376 2.187853 2.461631 2.662471 2.480361 17 S 1.877705 2.682292 3.481014 3.702094 4.055244 18 O 2.680762 2.848480 3.841077 4.189749 4.887097 19 O 2.694048 3.897256 4.702288 3.567106 3.836426 11 12 13 14 15 11 H 0.000000 12 C 2.818766 0.000000 13 H 2.242068 1.082088 0.000000 14 H 3.856711 1.081064 1.804165 0.000000 15 H 5.014538 2.694500 3.776409 2.502919 0.000000 16 H 3.742891 4.661259 4.987732 5.587133 4.851132 17 S 4.547126 4.220402 4.873206 4.843398 3.579550 18 O 4.800000 3.410775 4.322369 3.703296 2.012789 19 O 4.254581 4.359566 4.772990 5.047097 4.401092 16 17 18 19 16 H 0.000000 17 S 2.484281 0.000000 18 O 3.671919 1.700696 0.000000 19 O 3.027837 1.455481 2.612813 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 -0.128640 1.912698 -0.862902 2 1 0 -0.275204 2.958268 -1.088229 3 6 0 -0.452161 1.407761 0.527160 4 6 0 -1.373004 0.196110 0.410122 5 6 0 -0.857891 -0.813720 -0.547487 6 6 0 0.457629 -0.402469 -1.164163 7 6 0 0.358419 0.985780 -1.703198 8 1 0 0.674284 1.171216 -2.722552 9 6 0 -1.459374 -1.968923 -0.840678 10 1 0 -1.058984 -2.692264 -1.535366 11 1 0 -2.390949 -2.285424 -0.393573 12 6 0 -2.499572 0.092737 1.115729 13 1 0 -3.163897 -0.759310 1.055703 14 1 0 -2.838116 0.844616 1.814846 15 1 0 -0.806757 2.185846 1.232364 16 1 0 0.842325 -1.139607 -1.890995 17 16 0 1.625411 -0.269520 0.300210 18 8 0 0.795490 0.973609 1.111523 19 8 0 1.546794 -1.527466 1.028095 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3553921 1.1207413 0.9713991 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 352.8756948230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001193 0.001432 -0.001436 Ang= -0.27 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) = -0.323513592186E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9991 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 -0.000287597 -0.000059267 0.000100893 2 1 0.000049724 0.000025849 -0.000001738 3 6 -0.000091731 0.000146327 -0.000128405 4 6 -0.000036466 0.000277232 -0.000108454 5 6 0.000025379 -0.000114663 -0.000085827 6 6 0.000336110 0.000020042 0.000422445 7 6 -0.000293144 -0.000359834 -0.000000998 8 1 0.000094197 0.000086824 0.000143715 9 6 0.000446788 0.000007106 0.000094147 10 1 -0.000016059 -0.000032351 0.000007774 11 1 -0.000010759 0.000016877 0.000022344 12 6 0.000028035 0.000059220 0.000137428 13 1 -0.000009681 -0.000019612 0.000002537 14 1 -0.000020614 -0.000007187 -0.000002606 15 1 0.000042193 0.000040363 0.000086728 16 1 0.000034703 -0.000113989 -0.000044094 17 16 -0.000548639 -0.000586937 -0.000503023 18 8 -0.000044856 0.000405888 -0.000175908 19 8 0.000302418 0.000208113 0.000033043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586937 RMS 0.000200674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000487987 RMS 0.000119558 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -1.01D-05 DEPred=-7.15D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 3.33D-02 DXNew= 5.0454D+00 9.9945D-02 Trust test= 1.42D+00 RLast= 3.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00536 0.01391 0.01947 0.02060 0.02069 Eigenvalues --- 0.02087 0.02109 0.02170 0.02591 0.03635 Eigenvalues --- 0.04066 0.04324 0.04908 0.06588 0.07591 Eigenvalues --- 0.08123 0.09576 0.10846 0.12512 0.13877 Eigenvalues --- 0.14792 0.15690 0.15995 0.16000 0.16029 Eigenvalues --- 0.16043 0.16262 0.19290 0.20910 0.25019 Eigenvalues --- 0.25260 0.26277 0.32212 0.35979 0.37110 Eigenvalues --- 0.37217 0.37230 0.37233 0.37259 0.37296 Eigenvalues --- 0.37444 0.37703 0.38642 0.41252 0.42779 Eigenvalues --- 0.43980 0.46068 0.54971 0.60757 0.68746 Eigenvalues --- 0.97843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.33206650D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46050 -0.35317 -0.26470 0.03953 0.11783 Iteration 1 RMS(Cart)= 0.00387919 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000694 RMS(Int)= 0.00000259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04009 -0.00004 -0.00047 0.00009 -0.00038 2.03971 R2 2.86086 0.00031 0.00071 0.00006 0.00076 2.86162 R3 2.53710 0.00024 0.00006 0.00019 0.00025 2.53734 R4 2.88439 0.00019 0.00006 0.00005 0.00011 2.88450 R5 2.09450 0.00001 0.00086 -0.00035 0.00051 2.09501 R6 2.72972 0.00021 -0.00044 0.00045 0.00001 2.72973 R7 2.80426 0.00032 0.00071 0.00016 0.00086 2.80513 R8 2.51960 0.00006 -0.00013 0.00009 -0.00004 2.51955 R9 2.85343 0.00023 -0.00074 0.00032 -0.00042 2.85301 R10 2.52279 0.00044 -0.00017 0.00067 0.00050 2.52330 R11 2.82047 0.00032 -0.00005 0.00014 0.00009 2.82056 R12 2.08697 0.00011 0.00031 0.00000 0.00030 2.08727 R13 3.54835 0.00049 0.00131 0.00130 0.00260 3.55095 R14 2.04688 -0.00003 -0.00006 -0.00004 -0.00009 2.04678 R15 2.04066 0.00002 0.00000 0.00006 0.00006 2.04073 R16 2.04222 0.00001 0.00000 0.00003 0.00003 2.04225 R17 2.04485 -0.00001 -0.00006 0.00001 -0.00006 2.04479 R18 2.04291 0.00001 0.00009 -0.00003 0.00006 2.04298 R19 3.21385 0.00037 -0.00020 0.00056 0.00037 3.21422 R20 2.75046 0.00028 0.00012 0.00002 0.00014 2.75060 A1 2.07792 -0.00004 0.00059 -0.00045 0.00014 2.07805 A2 2.19849 0.00001 -0.00011 0.00013 0.00002 2.19851 A3 2.00638 0.00003 -0.00046 0.00035 -0.00012 2.00626 A4 1.89999 -0.00002 0.00034 -0.00046 -0.00012 1.89987 A5 2.00252 -0.00001 -0.00046 0.00009 -0.00037 2.00215 A6 1.86201 0.00003 -0.00006 0.00014 0.00007 1.86208 A7 1.99660 -0.00003 -0.00133 0.00021 -0.00112 1.99548 A8 1.88969 0.00004 0.00092 0.00003 0.00095 1.89064 A9 1.96087 0.00006 -0.00021 0.00028 0.00007 1.96094 A10 2.13024 -0.00002 0.00046 -0.00024 0.00022 2.13046 A11 2.19204 -0.00004 -0.00025 -0.00003 -0.00028 2.19176 A12 1.96127 -0.00006 -0.00048 0.00010 -0.00037 1.96090 A13 2.18239 0.00000 -0.00004 -0.00009 -0.00013 2.18226 A14 2.13946 0.00006 0.00050 0.00000 0.00049 2.13996 A15 1.92081 0.00005 0.00155 0.00025 0.00180 1.92262 A16 1.97194 -0.00003 0.00037 0.00011 0.00048 1.97242 A17 1.81585 0.00004 0.00016 -0.00077 -0.00060 1.81525 A18 1.98920 0.00000 0.00014 -0.00008 0.00006 1.98926 A19 1.83086 -0.00008 -0.00088 -0.00010 -0.00099 1.82987 A20 1.92185 0.00001 -0.00149 0.00052 -0.00097 1.92088 A21 2.02666 -0.00005 -0.00020 0.00007 -0.00013 2.02653 A22 2.18537 0.00002 -0.00006 -0.00003 -0.00009 2.18528 A23 2.07115 0.00003 0.00024 -0.00004 0.00021 2.07136 A24 2.15778 -0.00002 0.00017 -0.00016 0.00001 2.15779 A25 2.15429 0.00000 0.00020 -0.00007 0.00013 2.15441 A26 1.97098 0.00003 -0.00038 0.00025 -0.00013 1.97085 A27 2.15367 -0.00001 0.00017 -0.00011 0.00006 2.15372 A28 2.15666 -0.00002 0.00009 -0.00005 0.00004 2.15669 A29 1.97280 0.00003 -0.00025 0.00017 -0.00008 1.97272 A30 1.69139 0.00001 -0.00012 0.00007 -0.00004 1.69135 A31 1.87049 -0.00026 -0.00099 -0.00043 -0.00142 1.86907 A32 1.94638 -0.00012 -0.00089 -0.00007 -0.00096 1.94542 A33 2.03554 -0.00004 -0.00037 0.00002 -0.00035 2.03519 A34 3.86453 0.00002 -0.00052 0.00023 -0.00030 3.86423 A35 1.98491 0.00002 0.00070 0.00016 0.00086 1.98577 D1 2.24114 -0.00004 -0.00051 -0.00035 -0.00086 2.24028 D2 -0.02152 0.00003 0.00140 -0.00031 0.00109 -0.02043 D3 -2.00643 0.00001 0.00071 -0.00047 0.00023 -2.00619 D4 -0.92900 0.00002 0.00026 0.00042 0.00069 -0.92831 D5 3.09153 0.00009 0.00218 0.00046 0.00264 3.09416 D6 1.10662 0.00007 0.00148 0.00030 0.00178 1.10840 D7 -3.13258 0.00006 0.00020 0.00017 0.00037 -3.13221 D8 0.00583 -0.00002 -0.00121 -0.00071 -0.00192 0.00391 D9 0.03984 0.00000 -0.00065 -0.00065 -0.00130 0.03854 D10 -3.10493 -0.00008 -0.00206 -0.00153 -0.00359 -3.10852 D11 0.87253 0.00003 0.00173 0.00116 0.00289 0.87543 D12 -2.27748 0.00006 0.00186 0.00338 0.00524 -2.27224 D13 3.13845 -0.00004 0.00030 0.00106 0.00136 3.13981 D14 -0.01156 0.00000 0.00043 0.00328 0.00371 -0.00785 D15 -1.14531 -0.00002 0.00113 0.00123 0.00236 -1.14295 D16 1.98786 0.00001 0.00126 0.00345 0.00471 1.99257 D17 -1.04849 0.00009 0.00029 0.00083 0.00112 -1.04736 D18 0.99398 0.00010 0.00112 0.00037 0.00150 0.99548 D19 0.00859 -0.00007 -0.00270 -0.00220 -0.00490 0.00369 D20 3.13903 -0.00003 -0.00398 -0.00150 -0.00547 3.13356 D21 -3.12423 -0.00010 -0.00283 -0.00452 -0.00735 -3.13158 D22 0.00621 -0.00006 -0.00411 -0.00381 -0.00792 -0.00171 D23 -3.13278 -0.00003 -0.00119 -0.00168 -0.00287 -3.13565 D24 -0.00421 -0.00002 -0.00067 -0.00069 -0.00136 -0.00557 D25 -0.00076 0.00001 -0.00104 0.00084 -0.00020 -0.00096 D26 3.12781 0.00002 -0.00052 0.00183 0.00131 3.12912 D27 -0.87996 0.00003 0.00183 0.00182 0.00365 -0.87631 D28 -3.12545 0.00001 0.00004 0.00163 0.00167 -3.12377 D29 1.07357 -0.00001 0.00154 0.00143 0.00297 1.07655 D30 2.27248 -0.00001 0.00307 0.00114 0.00421 2.27669 D31 0.02699 -0.00003 0.00129 0.00095 0.00223 0.02922 D32 -2.05718 -0.00005 0.00278 0.00075 0.00353 -2.05364 D33 -3.13136 -0.00004 0.00166 -0.00140 0.00026 -3.13110 D34 -0.00889 0.00000 0.00084 -0.00009 0.00075 -0.00814 D35 -0.00201 0.00001 0.00026 -0.00063 -0.00038 -0.00239 D36 3.12046 0.00004 -0.00057 0.00068 0.00011 3.12057 D37 0.88429 0.00001 0.00012 -0.00021 -0.00010 0.88419 D38 -2.25434 0.00009 0.00143 0.00060 0.00203 -2.25231 D39 3.12032 0.00002 0.00206 0.00009 0.00214 3.12246 D40 -0.01831 0.00009 0.00337 0.00090 0.00427 -0.01404 D41 -1.05949 -0.00002 -0.00030 0.00061 0.00031 -1.05917 D42 2.08507 0.00005 0.00101 0.00143 0.00244 2.08751 D43 -1.08452 0.00008 0.00025 0.00026 0.00050 -1.08402 D44 0.92434 -0.00012 -0.00104 0.00009 -0.00095 0.92339 D45 0.93334 0.00013 0.00168 0.00018 0.00186 0.93519 D46 2.94220 -0.00008 0.00039 0.00001 0.00040 2.94260 D47 3.08075 0.00009 0.00048 0.00031 0.00079 3.08154 D48 -1.19358 -0.00012 -0.00080 0.00014 -0.00067 -1.19424 D49 0.06965 -0.00014 -0.00145 -0.00074 -0.00219 0.06746 D50 -1.87742 0.00019 -0.00003 -0.00028 -0.00031 -1.87773 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.017351 0.001800 NO RMS Displacement 0.003879 0.001200 NO Predicted change in Energy=-3.271958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.033686 0.177029 0.414525 2 1 0 -6.976024 0.356695 0.909249 3 6 0 -5.413397 1.284573 -0.411131 4 6 0 -3.968010 1.483825 0.037300 5 6 0 -3.211104 0.207829 0.086280 6 6 0 -4.053753 -0.975693 -0.324278 7 6 0 -5.343239 -0.974480 0.427393 8 1 0 -5.648202 -1.879773 0.937858 9 6 0 -1.927674 0.090815 0.435659 10 1 0 -1.396206 -0.849071 0.454449 11 1 0 -1.307161 0.930858 0.713563 12 6 0 -3.478796 2.687883 0.334910 13 1 0 -2.457004 2.854515 0.649592 14 1 0 -4.057513 3.599219 0.277258 15 1 0 -6.010019 2.217816 -0.457616 16 1 0 -3.506143 -1.933634 -0.274546 17 16 0 -4.532352 -0.598469 -2.101805 18 8 0 -5.404848 0.825879 -1.780853 19 8 0 -3.301313 -0.317285 -2.825769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079367 0.000000 3 C 1.514305 2.246367 0.000000 4 C 2.473263 3.328493 1.526412 0.000000 5 C 2.841771 3.856691 2.501378 1.484410 0.000000 6 C 2.407224 3.440423 2.639124 2.487432 1.509748 7 C 1.342704 2.161064 2.410678 2.843711 2.461750 8 H 2.157060 2.601099 3.447896 3.866243 3.320047 9 C 4.106971 5.077481 3.780525 2.502426 1.335271 10 H 4.749810 5.726699 4.630280 3.497226 2.132238 11 H 4.795594 5.701225 4.272145 2.800575 2.131022 12 C 3.583042 4.242041 2.503704 1.333289 2.506820 13 H 4.474018 5.169919 3.511425 2.129984 2.809081 14 H 3.954173 4.408070 2.769455 2.130841 3.500630 15 H 2.219460 2.503050 1.108630 2.225642 3.488523 16 H 3.364251 4.322852 3.743412 3.462599 2.191599 17 S 3.031059 3.993785 2.679639 3.038124 2.680210 18 O 2.374053 3.150456 1.444511 2.408957 2.946300 19 O 4.267284 5.282812 3.585711 3.447556 2.960390 6 7 8 9 10 6 C 0.000000 7 C 1.492576 0.000000 8 H 2.225447 1.083112 0.000000 9 C 2.497030 3.577849 4.240017 0.000000 10 H 2.772185 3.949118 4.401761 1.079907 0.000000 11 H 3.500831 4.472374 5.176349 1.080712 1.800893 12 C 3.766549 4.110670 5.092480 3.026696 4.106278 13 H 4.262455 4.800096 5.716670 2.822055 3.857451 14 H 4.614290 4.753352 5.743346 4.107334 5.186640 15 H 3.747432 3.379140 4.343787 4.689094 5.614706 16 H 1.104537 2.188062 2.461959 2.663522 2.481843 17 S 1.879084 2.682492 3.482300 3.701105 4.053720 18 O 2.681926 2.849814 3.843327 4.188553 4.885821 19 O 2.693904 3.896720 4.702567 3.562350 3.830412 11 12 13 14 15 11 H 0.000000 12 C 2.818956 0.000000 13 H 2.242028 1.082058 0.000000 14 H 3.856805 1.081096 1.804118 0.000000 15 H 5.014458 2.693724 3.775607 2.502118 0.000000 16 H 3.743954 4.661610 4.988095 5.587571 4.851540 17 S 4.546096 4.224650 4.878560 4.848298 3.580268 18 O 4.798350 3.413676 4.325760 3.707094 2.013622 19 O 4.249867 4.364909 4.780304 5.053674 4.401360 16 17 18 19 16 H 0.000000 17 S 2.484884 0.000000 18 O 3.672731 1.700890 0.000000 19 O 3.027090 1.455556 2.612190 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 -0.130433 1.912957 -0.862083 2 1 0 -0.278282 2.958240 -1.086934 3 6 0 -0.454176 1.406542 0.527829 4 6 0 -1.374228 0.194358 0.409303 5 6 0 -0.856026 -0.816418 -0.546348 6 6 0 0.457426 -0.401703 -1.164568 7 6 0 0.356764 0.986655 -1.703189 8 1 0 0.669785 1.172416 -2.723307 9 6 0 -1.453557 -1.974954 -0.835656 10 1 0 -1.051066 -2.698865 -1.528587 11 1 0 -2.383779 -2.293541 -0.387182 12 6 0 -2.504017 0.092031 1.109850 13 1 0 -3.169033 -0.759209 1.046656 14 1 0 -2.845555 0.844702 1.806706 15 1 0 -0.811413 2.183946 1.232871 16 1 0 0.844205 -1.138113 -1.891276 17 16 0 1.626792 -0.266231 0.300076 18 8 0 0.793736 0.974078 1.112897 19 8 0 1.549507 -1.524914 1.026979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3558301 1.1207501 0.9703859 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 352.8489367530 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000268 0.000245 -0.000861 Ang= 0.11 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) = -0.323563071020E-01 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9991 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 0.000072487 -0.000043961 0.000021675 2 1 -0.000032847 0.000047079 0.000000768 3 6 -0.000209352 0.000105651 -0.000062509 4 6 0.000081535 -0.000061197 -0.000046087 5 6 0.000072811 0.000085540 0.000009240 6 6 0.000167600 -0.000143722 0.000009343 7 6 -0.000148786 -0.000047902 0.000079870 8 1 0.000048990 0.000037301 0.000052803 9 6 0.000085140 0.000006522 0.000046994 10 1 -0.000047732 -0.000016874 -0.000006392 11 1 -0.000039193 0.000015230 -0.000017938 12 6 -0.000035023 0.000067083 0.000191240 13 1 0.000015610 -0.000016687 -0.000049196 14 1 -0.000002360 -0.000019677 -0.000034670 15 1 0.000065010 -0.000109555 -0.000009904 16 1 0.000004149 -0.000000685 -0.000000189 17 16 -0.000281123 -0.000435676 -0.000092621 18 8 -0.000048300 0.000388737 -0.000040502 19 8 0.000231383 0.000142792 -0.000051925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435676 RMS 0.000116062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297380 RMS 0.000059215 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -4.95D-06 DEPred=-3.27D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D+00 6.1688D-02 Trust test= 1.51D+00 RLast= 2.06D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00486 0.01297 0.01604 0.02064 0.02068 Eigenvalues --- 0.02088 0.02132 0.02190 0.02486 0.03612 Eigenvalues --- 0.04135 0.04372 0.04767 0.06603 0.07465 Eigenvalues --- 0.08198 0.09452 0.10914 0.12783 0.14158 Eigenvalues --- 0.14499 0.15717 0.15996 0.16000 0.16039 Eigenvalues --- 0.16047 0.16342 0.18828 0.20907 0.25018 Eigenvalues --- 0.25477 0.26753 0.33122 0.36795 0.37188 Eigenvalues --- 0.37209 0.37229 0.37234 0.37260 0.37294 Eigenvalues --- 0.37448 0.37762 0.38732 0.41236 0.43077 Eigenvalues --- 0.44110 0.46120 0.56868 0.61363 0.68838 Eigenvalues --- 0.91130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.53024542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39133 -0.20338 -0.52399 0.28439 0.05166 Iteration 1 RMS(Cart)= 0.00215865 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03971 0.00004 -0.00022 0.00016 -0.00007 2.03964 R2 2.86162 0.00004 0.00047 -0.00013 0.00033 2.86195 R3 2.53734 0.00005 0.00005 -0.00003 0.00003 2.53737 R4 2.88450 0.00009 0.00010 0.00006 0.00016 2.88466 R5 2.09501 -0.00013 0.00015 -0.00024 -0.00009 2.09492 R6 2.72973 0.00003 -0.00023 -0.00010 -0.00032 2.72941 R7 2.80513 0.00000 0.00037 -0.00009 0.00028 2.80540 R8 2.51955 0.00004 -0.00002 0.00010 0.00008 2.51963 R9 2.85301 0.00010 -0.00034 0.00014 -0.00020 2.85282 R10 2.52330 0.00000 -0.00014 0.00014 0.00000 2.52330 R11 2.82056 0.00015 0.00014 0.00005 0.00019 2.82075 R12 2.08727 0.00000 0.00021 -0.00015 0.00007 2.08734 R13 3.55095 0.00015 0.00079 0.00033 0.00112 3.55208 R14 2.04678 -0.00002 -0.00012 0.00002 -0.00011 2.04668 R15 2.04073 -0.00001 -0.00001 0.00000 -0.00001 2.04072 R16 2.04225 -0.00002 -0.00003 -0.00001 -0.00004 2.04221 R17 2.04479 0.00000 -0.00003 0.00001 -0.00003 2.04477 R18 2.04298 -0.00001 0.00004 -0.00005 -0.00001 2.04297 R19 3.21422 0.00030 0.00047 0.00048 0.00096 3.21517 R20 2.75060 0.00025 0.00014 0.00027 0.00041 2.75101 A1 2.07805 -0.00007 -0.00008 -0.00024 -0.00032 2.07773 A2 2.19851 0.00002 0.00006 0.00011 0.00018 2.19869 A3 2.00626 0.00006 0.00006 0.00011 0.00017 2.00643 A4 1.89987 -0.00008 -0.00019 -0.00049 -0.00068 1.89919 A5 2.00215 -0.00001 -0.00022 0.00004 -0.00018 2.00197 A6 1.86208 0.00007 0.00028 0.00049 0.00077 1.86285 A7 1.99548 0.00005 -0.00058 0.00029 -0.00030 1.99518 A8 1.89064 0.00003 0.00037 0.00015 0.00053 1.89117 A9 1.96094 0.00005 0.00008 0.00004 0.00012 1.96106 A10 2.13046 -0.00004 0.00013 -0.00012 0.00001 2.13048 A11 2.19176 -0.00001 -0.00020 0.00008 -0.00012 2.19164 A12 1.96090 0.00000 -0.00021 0.00008 -0.00012 1.96078 A13 2.18226 0.00000 -0.00011 0.00001 -0.00009 2.18217 A14 2.13996 0.00000 0.00031 -0.00009 0.00022 2.14018 A15 1.92262 -0.00006 0.00043 -0.00021 0.00022 1.92284 A16 1.97242 0.00000 0.00024 0.00008 0.00032 1.97274 A17 1.81525 0.00002 0.00027 -0.00016 0.00011 1.81536 A18 1.98926 0.00003 0.00008 0.00009 0.00017 1.98942 A19 1.82987 0.00000 -0.00046 0.00014 -0.00032 1.82954 A20 1.92088 0.00001 -0.00062 0.00005 -0.00057 1.92031 A21 2.02653 -0.00002 -0.00018 0.00003 -0.00015 2.02638 A22 2.18528 0.00002 0.00006 0.00002 0.00008 2.18536 A23 2.07136 0.00000 0.00011 -0.00005 0.00006 2.07142 A24 2.15779 -0.00004 -0.00009 -0.00014 -0.00024 2.15755 A25 2.15441 -0.00002 -0.00002 -0.00009 -0.00011 2.15430 A26 1.97085 0.00006 0.00012 0.00021 0.00033 1.97118 A27 2.15372 -0.00002 -0.00003 -0.00004 -0.00007 2.15366 A28 2.15669 -0.00002 -0.00002 -0.00006 -0.00007 2.15662 A29 1.97272 0.00003 0.00004 0.00008 0.00012 1.97284 A30 1.69135 0.00001 0.00019 0.00003 0.00022 1.69157 A31 1.86907 -0.00011 -0.00055 -0.00043 -0.00098 1.86809 A32 1.94542 -0.00008 -0.00110 -0.00036 -0.00146 1.94396 A33 2.03519 -0.00006 -0.00044 -0.00010 -0.00054 2.03465 A34 3.86423 0.00006 0.00006 0.00053 0.00059 3.86482 A35 1.98577 -0.00001 0.00065 -0.00019 0.00047 1.98623 D1 2.24028 -0.00002 -0.00101 0.00028 -0.00073 2.23955 D2 -0.02043 0.00000 0.00013 0.00028 0.00042 -0.02001 D3 -2.00619 0.00001 -0.00052 0.00047 -0.00005 -2.00624 D4 -0.92831 0.00000 0.00053 -0.00007 0.00046 -0.92785 D5 3.09416 0.00001 0.00168 -0.00007 0.00161 3.09577 D6 1.10840 0.00003 0.00102 0.00012 0.00114 1.10954 D7 -3.13221 0.00000 0.00072 -0.00087 -0.00014 -3.13236 D8 0.00391 -0.00001 -0.00132 -0.00039 -0.00171 0.00219 D9 0.03854 -0.00001 -0.00094 -0.00048 -0.00142 0.03712 D10 -3.10852 -0.00003 -0.00299 -0.00001 -0.00299 -3.11151 D11 0.87543 0.00003 0.00089 0.00104 0.00192 0.87735 D12 -2.27224 0.00005 0.00225 0.00145 0.00370 -2.26853 D13 3.13981 -0.00001 -0.00005 0.00090 0.00085 3.14066 D14 -0.00785 0.00000 0.00131 0.00131 0.00262 -0.00523 D15 -1.14295 -0.00002 0.00046 0.00063 0.00109 -1.14186 D16 1.99257 0.00000 0.00182 0.00105 0.00287 1.99544 D17 -1.04736 0.00008 0.00111 0.00080 0.00191 -1.04546 D18 0.99548 0.00004 0.00122 0.00056 0.00178 0.99726 D19 0.00369 -0.00003 -0.00152 -0.00127 -0.00278 0.00091 D20 3.13356 -0.00001 -0.00062 -0.00156 -0.00218 3.13137 D21 -3.13158 -0.00005 -0.00293 -0.00170 -0.00464 -3.13621 D22 -0.00171 -0.00003 -0.00204 -0.00200 -0.00404 -0.00575 D23 -3.13565 0.00003 -0.00060 0.00082 0.00022 -3.13543 D24 -0.00557 -0.00003 -0.00141 -0.00073 -0.00213 -0.00771 D25 -0.00096 0.00005 0.00094 0.00130 0.00224 0.00128 D26 3.12912 -0.00002 0.00014 -0.00025 -0.00011 3.12901 D27 -0.87631 0.00001 0.00079 0.00073 0.00152 -0.87478 D28 -3.12377 0.00002 0.00012 0.00073 0.00085 -3.12292 D29 1.07655 -0.00001 0.00057 0.00073 0.00130 1.07785 D30 2.27669 -0.00002 -0.00008 0.00102 0.00094 2.27763 D31 0.02922 0.00000 -0.00075 0.00102 0.00027 0.02949 D32 -2.05364 -0.00003 -0.00030 0.00102 0.00072 -2.05293 D33 -3.13110 -0.00002 -0.00079 0.00097 0.00017 -3.13093 D34 -0.00814 -0.00002 -0.00005 -0.00131 -0.00136 -0.00950 D35 -0.00239 0.00001 0.00019 0.00064 0.00083 -0.00156 D36 3.12057 0.00001 0.00093 -0.00163 -0.00070 3.11987 D37 0.88419 0.00002 0.00063 0.00028 0.00091 0.88510 D38 -2.25231 0.00004 0.00253 -0.00016 0.00237 -2.24993 D39 3.12246 0.00000 0.00139 0.00028 0.00167 3.12414 D40 -0.01404 0.00001 0.00330 -0.00016 0.00314 -0.01090 D41 -1.05917 0.00002 0.00037 0.00048 0.00085 -1.05833 D42 2.08751 0.00004 0.00227 0.00004 0.00231 2.08982 D43 -1.08402 0.00008 0.00086 0.00045 0.00130 -1.08271 D44 0.92339 -0.00004 -0.00041 -0.00005 -0.00046 0.92292 D45 0.93519 0.00002 0.00126 0.00021 0.00147 0.93666 D46 2.94260 -0.00009 -0.00001 -0.00029 -0.00030 2.94230 D47 3.08154 0.00006 0.00073 0.00042 0.00115 3.08269 D48 -1.19424 -0.00006 -0.00054 -0.00008 -0.00061 -1.19486 D49 0.06746 -0.00008 -0.00168 -0.00080 -0.00247 0.06499 D50 -1.87773 0.00006 -0.00084 -0.00023 -0.00108 -1.87880 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008788 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-1.376279D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.033966 0.177648 0.413154 2 1 0 -6.976366 0.358203 0.907361 3 6 0 -5.413041 1.284646 -0.413080 4 6 0 -3.968076 1.483701 0.037080 5 6 0 -3.210733 0.207771 0.085448 6 6 0 -4.053751 -0.975883 -0.323589 7 6 0 -5.343283 -0.973709 0.428201 8 1 0 -5.647302 -1.877663 0.941475 9 6 0 -1.926976 0.091208 0.433771 10 1 0 -1.395346 -0.848595 0.451933 11 1 0 -1.306292 0.931671 0.709933 12 6 0 -3.479950 2.687306 0.338481 13 1 0 -2.458474 2.853736 0.654242 14 1 0 -4.058792 3.598574 0.281089 15 1 0 -6.009287 2.218061 -0.459829 16 1 0 -3.506488 -1.934051 -0.273623 17 16 0 -4.533143 -0.600402 -2.101898 18 8 0 -5.403710 0.826117 -1.782672 19 8 0 -3.301466 -0.319810 -2.825440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079332 0.000000 3 C 1.514481 2.246296 0.000000 4 C 2.472875 3.327754 1.526497 0.000000 5 C 2.842348 3.857222 2.501670 1.484556 0.000000 6 C 2.407213 3.440451 2.639256 2.487364 1.509645 7 C 1.342719 2.161144 2.410972 2.843068 2.461939 8 H 2.157067 2.601283 3.448173 3.864777 3.319441 9 C 4.107951 5.078574 3.780754 2.502496 1.335270 10 H 4.750944 5.728137 4.630425 3.497234 2.132100 11 H 4.796617 5.702419 4.272135 2.800457 2.130941 12 C 3.581474 4.239489 2.503825 1.333332 2.506910 13 H 4.472551 5.167505 3.511508 2.129972 2.809012 14 H 3.952402 4.405049 2.769499 2.130834 3.500717 15 H 2.219457 2.502703 1.108584 2.225477 3.488624 16 H 3.364384 4.323101 3.743581 3.462749 2.191758 17 S 3.030399 3.992982 2.679502 3.039410 2.680746 18 O 2.374739 3.150947 1.444340 2.409349 2.946417 19 O 4.266440 5.281893 3.585040 3.448339 2.959704 6 7 8 9 10 6 C 0.000000 7 C 1.492677 0.000000 8 H 2.225533 1.083056 0.000000 9 C 2.497088 3.578440 4.239698 0.000000 10 H 2.772139 3.949990 4.402018 1.079903 0.000000 11 H 3.500780 4.472934 5.175939 1.080690 1.801066 12 C 3.766502 4.108904 5.089201 3.026637 4.106220 13 H 4.262282 4.798182 5.712904 2.821818 3.857256 14 H 4.614251 4.751561 5.740091 4.107257 5.186563 15 H 3.747527 3.379283 4.343920 4.689060 5.614636 16 H 1.104572 2.188293 2.462260 2.664008 2.482251 17 S 1.879677 2.682739 3.483514 3.701357 4.053322 18 O 2.683005 2.851488 3.845873 4.188124 4.885192 19 O 2.693627 3.896509 4.703137 3.560985 3.828065 11 12 13 14 15 11 H 0.000000 12 C 2.818692 0.000000 13 H 2.241642 1.082044 0.000000 14 H 3.856493 1.081092 1.804174 0.000000 15 H 5.014111 2.693517 3.775383 2.501841 0.000000 16 H 3.744410 4.661793 4.988203 5.587726 4.851670 17 S 4.546010 4.227728 4.881765 4.851291 3.580380 18 O 4.797193 3.415284 4.327148 3.708696 2.013491 19 O 4.248033 4.368638 4.784372 5.057449 4.401045 16 17 18 19 16 H 0.000000 17 S 2.485001 0.000000 18 O 3.673582 1.701396 0.000000 19 O 3.026480 1.455772 2.611502 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 -0.132876 1.911937 -0.862802 2 1 0 -0.282349 2.956898 -1.087906 3 6 0 -0.455355 1.405884 0.527727 4 6 0 -1.374687 0.193033 0.409355 5 6 0 -0.854862 -0.818711 -0.544617 6 6 0 0.457142 -0.402267 -1.164494 7 6 0 0.353880 0.985606 -1.704154 8 1 0 0.663499 1.170642 -2.725383 9 6 0 -1.450448 -1.978858 -0.831466 10 1 0 -1.046635 -2.703321 -1.523043 11 1 0 -2.379319 -2.298645 -0.381102 12 6 0 -2.506338 0.091767 1.107126 13 1 0 -3.170707 -0.759972 1.044083 14 1 0 -2.849002 0.844964 1.802853 15 1 0 -0.813700 2.183269 1.232156 16 1 0 0.845019 -1.138689 -1.890656 17 16 0 1.628256 -0.263268 0.299186 18 8 0 0.792709 0.975179 1.113346 19 8 0 1.552586 -1.521830 1.026900 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3563762 1.1204377 0.9698414 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 352.8355782602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000492 -0.000114 -0.000692 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323581090825E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 0.9991 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 0.000147600 -0.000014229 -0.000007585 2 1 -0.000049901 0.000029738 0.000006911 3 6 -0.000187169 0.000048325 -0.000010368 4 6 0.000121116 -0.000092028 0.000028579 5 6 -0.000041782 0.000172688 0.000044748 6 6 0.000010211 -0.000186353 -0.000168376 7 6 -0.000062807 0.000061132 0.000081040 8 1 0.000006475 -0.000004622 -0.000004721 9 6 0.000080395 -0.000001746 -0.000074378 10 1 -0.000033609 -0.000014052 0.000028553 11 1 -0.000030609 0.000006921 0.000021252 12 6 -0.000020806 0.000024115 -0.000020087 13 1 -0.000001284 -0.000016930 0.000009457 14 1 -0.000008802 -0.000023956 0.000016992 15 1 0.000038502 -0.000087473 -0.000029967 16 1 -0.000004440 0.000037696 0.000026767 17 16 -0.000018318 -0.000210493 0.000094074 18 8 -0.000022714 0.000213120 0.000013256 19 8 0.000077943 0.000058145 -0.000056147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213120 RMS 0.000077312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158196 RMS 0.000032831 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 DE= -1.80D-06 DEPred=-1.38D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 5.0454D+00 3.9889D-02 Trust test= 1.31D+00 RLast= 1.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00444 0.01221 0.01497 0.02067 0.02075 Eigenvalues --- 0.02090 0.02129 0.02455 0.02540 0.03555 Eigenvalues --- 0.04205 0.04293 0.04973 0.06652 0.07279 Eigenvalues --- 0.08188 0.09211 0.10919 0.12844 0.13976 Eigenvalues --- 0.14932 0.15763 0.16000 0.16000 0.16042 Eigenvalues --- 0.16065 0.16137 0.17905 0.20931 0.25015 Eigenvalues --- 0.25513 0.25570 0.34127 0.36645 0.37139 Eigenvalues --- 0.37216 0.37228 0.37237 0.37257 0.37340 Eigenvalues --- 0.37468 0.37582 0.38675 0.41391 0.43736 Eigenvalues --- 0.44147 0.46139 0.55942 0.61465 0.69215 Eigenvalues --- 0.87839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.49754929D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04964 0.17858 -0.33004 0.01070 0.09113 Iteration 1 RMS(Cart)= 0.00091392 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03964 0.00005 -0.00002 0.00012 0.00010 2.03974 R2 2.86195 -0.00004 0.00014 -0.00012 0.00002 2.86198 R3 2.53737 -0.00001 0.00001 -0.00004 -0.00003 2.53734 R4 2.88466 0.00005 0.00007 0.00008 0.00015 2.88481 R5 2.09492 -0.00009 -0.00009 -0.00013 -0.00021 2.09471 R6 2.72941 -0.00003 -0.00008 -0.00010 -0.00018 2.72923 R7 2.80540 -0.00009 0.00008 -0.00017 -0.00009 2.80531 R8 2.51963 -0.00003 0.00001 -0.00001 0.00001 2.51964 R9 2.85282 0.00008 -0.00003 0.00013 0.00010 2.85292 R10 2.52330 0.00001 0.00011 -0.00017 -0.00005 2.52324 R11 2.82075 0.00006 0.00012 0.00004 0.00017 2.82092 R12 2.08734 -0.00003 0.00006 -0.00013 -0.00007 2.08727 R13 3.55208 -0.00004 0.00007 0.00008 0.00014 3.55222 R14 2.04668 0.00000 -0.00006 0.00002 -0.00004 2.04664 R15 2.04072 0.00000 0.00001 -0.00003 -0.00002 2.04070 R16 2.04221 -0.00001 0.00000 -0.00003 -0.00003 2.04218 R17 2.04477 0.00000 0.00000 0.00000 -0.00001 2.04476 R18 2.04297 -0.00002 0.00000 -0.00004 -0.00004 2.04293 R19 3.21517 0.00016 0.00044 0.00035 0.00079 3.21597 R20 2.75101 0.00011 0.00001 0.00021 0.00022 2.75123 A1 2.07773 -0.00005 -0.00019 -0.00011 -0.00030 2.07743 A2 2.19869 0.00001 0.00006 0.00004 0.00009 2.19878 A3 2.00643 0.00004 0.00015 0.00006 0.00022 2.00665 A4 1.89919 -0.00005 -0.00018 -0.00022 -0.00040 1.89879 A5 2.00197 0.00000 -0.00007 0.00008 0.00001 2.00199 A6 1.86285 0.00004 0.00022 0.00024 0.00047 1.86332 A7 1.99518 0.00004 -0.00008 0.00018 0.00009 1.99527 A8 1.89117 0.00000 -0.00002 0.00006 0.00003 1.89120 A9 1.96106 0.00003 0.00011 -0.00001 0.00010 1.96116 A10 2.13048 -0.00004 -0.00004 -0.00007 -0.00011 2.13036 A11 2.19164 0.00001 -0.00007 0.00008 0.00001 2.19165 A12 1.96078 0.00002 -0.00004 0.00011 0.00007 1.96085 A13 2.18217 0.00001 -0.00004 0.00003 -0.00001 2.18216 A14 2.14018 -0.00002 0.00008 -0.00014 -0.00006 2.14012 A15 1.92284 -0.00006 -0.00016 -0.00005 -0.00021 1.92264 A16 1.97274 0.00001 0.00007 -0.00002 0.00005 1.97279 A17 1.81536 0.00000 0.00025 -0.00018 0.00007 1.81543 A18 1.98942 0.00002 0.00001 0.00004 0.00005 1.98947 A19 1.82954 0.00002 -0.00011 0.00004 -0.00007 1.82947 A20 1.92031 0.00001 -0.00006 0.00016 0.00010 1.92041 A21 2.02638 -0.00001 -0.00008 0.00004 -0.00004 2.02635 A22 2.18536 0.00001 0.00007 0.00001 0.00008 2.18544 A23 2.07142 0.00000 0.00001 -0.00005 -0.00004 2.07138 A24 2.15755 -0.00002 -0.00008 -0.00009 -0.00016 2.15738 A25 2.15430 -0.00002 -0.00004 -0.00008 -0.00012 2.15418 A26 1.97118 0.00003 0.00012 0.00018 0.00031 1.97149 A27 2.15366 -0.00001 -0.00005 -0.00002 -0.00007 2.15358 A28 2.15662 -0.00001 -0.00003 -0.00003 -0.00007 2.15656 A29 1.97284 0.00002 0.00008 0.00007 0.00015 1.97299 A30 1.69157 0.00001 0.00018 -0.00001 0.00018 1.69174 A31 1.86809 0.00001 0.00010 -0.00018 -0.00007 1.86802 A32 1.94396 -0.00004 -0.00061 -0.00032 -0.00094 1.94302 A33 2.03465 -0.00003 -0.00025 -0.00004 -0.00029 2.03436 A34 3.86482 0.00003 0.00016 0.00032 0.00048 3.86530 A35 1.98623 -0.00001 0.00033 -0.00020 0.00013 1.98636 D1 2.23955 0.00000 -0.00038 0.00032 -0.00007 2.23948 D2 -0.02001 -0.00001 -0.00006 0.00020 0.00014 -0.01987 D3 -2.00624 0.00000 -0.00038 0.00040 0.00001 -2.00622 D4 -0.92785 -0.00001 0.00026 0.00001 0.00027 -0.92758 D5 3.09577 -0.00002 0.00058 -0.00010 0.00048 3.09625 D6 1.10954 -0.00001 0.00026 0.00009 0.00035 1.10989 D7 -3.13236 -0.00002 0.00033 -0.00065 -0.00032 -3.13268 D8 0.00219 -0.00001 -0.00056 -0.00010 -0.00066 0.00153 D9 0.03712 -0.00001 -0.00036 -0.00032 -0.00068 0.03644 D10 -3.11151 0.00000 -0.00125 0.00023 -0.00102 -3.11254 D11 0.87735 0.00002 -0.00005 0.00068 0.00063 0.87798 D12 -2.26853 0.00002 0.00067 0.00080 0.00147 -2.26707 D13 3.14066 0.00000 -0.00037 0.00075 0.00038 3.14104 D14 -0.00523 0.00001 0.00035 0.00086 0.00122 -0.00401 D15 -1.14186 -0.00001 -0.00021 0.00049 0.00028 -1.14158 D16 1.99544 0.00000 0.00051 0.00060 0.00111 1.99655 D17 -1.04546 0.00004 0.00066 0.00049 0.00116 -1.04430 D18 0.99726 0.00000 0.00056 0.00039 0.00095 0.99821 D19 0.00091 -0.00001 -0.00001 -0.00094 -0.00094 -0.00003 D20 3.13137 0.00000 0.00081 -0.00122 -0.00042 3.13095 D21 -3.13621 -0.00002 -0.00076 -0.00105 -0.00181 -3.13803 D22 -0.00575 -0.00001 0.00005 -0.00134 -0.00129 -0.00704 D23 -3.13543 -0.00001 -0.00023 -0.00071 -0.00093 -3.13637 D24 -0.00771 0.00001 -0.00042 0.00070 0.00028 -0.00742 D25 0.00128 -0.00001 0.00059 -0.00058 0.00002 0.00130 D26 3.12901 0.00002 0.00040 0.00083 0.00123 3.13024 D27 -0.87478 0.00000 -0.00018 0.00067 0.00049 -0.87430 D28 -3.12292 0.00002 -0.00012 0.00067 0.00055 -3.12237 D29 1.07785 0.00000 -0.00025 0.00061 0.00036 1.07820 D30 2.27763 -0.00001 -0.00097 0.00095 -0.00002 2.27761 D31 0.02949 0.00001 -0.00091 0.00095 0.00004 0.02953 D32 -2.05293 -0.00001 -0.00104 0.00089 -0.00015 -2.05308 D33 -3.13093 -0.00004 -0.00068 -0.00062 -0.00130 -3.13223 D34 -0.00950 0.00002 -0.00035 0.00070 0.00035 -0.00916 D35 -0.00156 -0.00003 0.00021 -0.00094 -0.00072 -0.00228 D36 3.11987 0.00003 0.00054 0.00038 0.00092 3.12079 D37 0.88510 0.00001 0.00040 0.00004 0.00044 0.88555 D38 -2.24993 0.00000 0.00123 -0.00047 0.00076 -2.24917 D39 3.12414 -0.00002 0.00037 0.00000 0.00038 3.12451 D40 -0.01090 -0.00002 0.00120 -0.00051 0.00070 -0.01020 D41 -1.05833 0.00002 0.00024 0.00025 0.00049 -1.05784 D42 2.08982 0.00001 0.00106 -0.00026 0.00080 2.09063 D43 -1.08271 0.00003 0.00056 0.00028 0.00083 -1.08188 D44 0.92292 0.00000 -0.00001 -0.00012 -0.00013 0.92279 D45 0.93666 -0.00002 0.00044 0.00017 0.00060 0.93726 D46 2.94230 -0.00006 -0.00013 -0.00023 -0.00036 2.94194 D47 3.08269 0.00002 0.00035 0.00033 0.00068 3.08337 D48 -1.19486 -0.00001 -0.00021 -0.00007 -0.00028 -1.19514 D49 0.06499 -0.00002 -0.00075 -0.00053 -0.00128 0.06371 D50 -1.87880 -0.00002 -0.00078 -0.00024 -0.00101 -1.87982 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003950 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-4.205721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.033733 0.177989 0.412709 2 1 0 -6.976175 0.358970 0.906799 3 6 0 -5.412898 1.284748 -0.413932 4 6 0 -3.967947 1.483665 0.036604 5 6 0 -3.210503 0.207840 0.084715 6 6 0 -4.053620 -0.976051 -0.323627 7 6 0 -5.342987 -0.973301 0.428622 8 1 0 -5.646570 -1.876723 0.943048 9 6 0 -1.926709 0.091375 0.432824 10 1 0 -1.395446 -0.848608 0.451867 11 1 0 -1.306263 0.931902 0.709258 12 6 0 -3.480288 2.687114 0.339394 13 1 0 -2.459124 2.853376 0.656240 14 1 0 -4.059574 3.598150 0.283179 15 1 0 -6.009057 2.218075 -0.460861 16 1 0 -3.506415 -1.934190 -0.273304 17 16 0 -4.533673 -0.601359 -2.102006 18 8 0 -5.403331 0.826369 -1.783473 19 8 0 -3.302128 -0.320809 -2.826020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079386 0.000000 3 C 1.514492 2.246159 0.000000 4 C 2.472593 3.327403 1.526576 0.000000 5 C 2.842376 3.857324 2.501784 1.484509 0.000000 6 C 2.407249 3.440575 2.639508 2.487431 1.509698 7 C 1.342703 2.161226 2.411134 2.842726 2.461880 8 H 2.157080 2.601439 3.448317 3.864146 3.319121 9 C 4.107986 5.078717 3.780826 2.502422 1.335242 10 H 4.750699 5.727979 4.630414 3.497099 2.131974 11 H 4.796383 5.702207 4.272061 2.800262 2.130833 12 C 3.580666 4.238329 2.503820 1.333335 2.506880 13 H 4.471558 5.166100 3.511501 2.129930 2.808927 14 H 3.951150 4.403153 2.769347 2.130784 3.500644 15 H 2.219388 2.502415 1.108471 2.225525 3.488639 16 H 3.364409 4.323246 3.743797 3.462772 2.191811 17 S 3.030075 3.992612 2.679558 3.039905 2.680920 18 O 2.375083 3.151168 1.444246 2.409366 2.946388 19 O 4.266126 5.281539 3.584875 3.448776 2.959771 6 7 8 9 10 6 C 0.000000 7 C 1.492767 0.000000 8 H 2.225571 1.083037 0.000000 9 C 2.497072 3.578339 4.239234 0.000000 10 H 2.771917 3.949578 4.401174 1.079894 0.000000 11 H 3.500730 4.472549 5.175065 1.080673 1.801228 12 C 3.766575 4.108071 5.087808 3.026582 4.106160 13 H 4.262285 4.797075 5.711034 2.821707 3.857184 14 H 4.614279 4.750417 5.738311 4.107186 5.186491 15 H 3.747667 3.379306 4.343930 4.689040 5.614537 16 H 1.104534 2.188380 2.462332 2.664020 2.482046 17 S 1.879754 2.682798 3.483884 3.701554 4.053624 18 O 2.683578 2.852335 3.847050 4.187970 4.885226 19 O 2.693706 3.896607 4.703526 3.561143 3.828648 11 12 13 14 15 11 H 0.000000 12 C 2.818502 0.000000 13 H 2.241419 1.082040 0.000000 14 H 3.856311 1.081072 1.804245 0.000000 15 H 5.013950 2.693526 3.775387 2.501737 0.000000 16 H 3.744407 4.661817 4.988152 5.587705 4.851773 17 S 4.546457 4.228961 4.883325 4.852809 3.580408 18 O 4.796958 3.415704 4.327737 3.709380 2.013219 19 O 4.248641 4.370262 4.786673 5.059553 4.400838 16 17 18 19 16 H 0.000000 17 S 2.485125 0.000000 18 O 3.674179 1.701816 0.000000 19 O 3.026729 1.455887 2.611126 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 -0.134536 1.911095 -0.863519 2 1 0 -0.284897 2.955925 -1.088898 3 6 0 -0.456033 1.405681 0.527482 4 6 0 -1.374754 0.192212 0.409672 5 6 0 -0.854306 -0.819946 -0.543446 6 6 0 0.457037 -0.402852 -1.164415 7 6 0 0.352050 0.984684 -1.704855 8 1 0 0.660125 1.169229 -2.726620 9 6 0 -1.449089 -1.980733 -0.829237 10 1 0 -1.045273 -2.704883 -1.521127 11 1 0 -2.377844 -2.300532 -0.378683 12 6 0 -2.506972 0.091378 1.106593 13 1 0 -3.171340 -0.760340 1.043334 14 1 0 -2.850575 0.845436 1.800892 15 1 0 -0.814645 2.183150 1.231504 16 1 0 0.845054 -1.139355 -1.890364 17 16 0 1.629013 -0.261701 0.298466 18 8 0 0.792181 0.976009 1.113305 19 8 0 1.554669 -1.519826 1.027302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566675 1.1201885 0.9696454 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 352.8293674897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 -0.000135 -0.000377 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323585465729E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9991 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 0.000105508 -0.000002288 0.000002219 2 1 -0.000029131 0.000009375 0.000008253 3 6 -0.000102041 -0.000011306 -0.000033711 4 6 0.000082620 -0.000056037 0.000025454 5 6 -0.000092030 0.000135266 0.000014885 6 6 -0.000054051 -0.000110163 -0.000182989 7 6 -0.000021898 0.000070971 0.000044891 8 1 -0.000008801 -0.000015119 -0.000019745 9 6 0.000067257 -0.000025513 0.000032111 10 1 0.000000385 -0.000002516 -0.000010730 11 1 0.000001033 0.000007636 -0.000014721 12 6 -0.000038015 -0.000002070 0.000048645 13 1 0.000006496 -0.000002472 -0.000020173 14 1 0.000005981 -0.000008085 -0.000016580 15 1 0.000013637 -0.000033387 -0.000019870 16 1 -0.000002645 0.000032288 0.000020443 17 16 0.000065409 -0.000071113 0.000124175 18 8 0.000003293 0.000073395 0.000024858 19 8 -0.000003008 0.000011138 -0.000027414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182989 RMS 0.000053683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101035 RMS 0.000021116 Search for a local minimum. Step number 20 out of a maximum of 114 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 11 12 13 14 15 16 17 18 19 20 DE= -4.37D-07 DEPred=-4.21D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.68D-03 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00411 0.01368 0.01466 0.02068 0.02081 Eigenvalues --- 0.02089 0.02093 0.02429 0.03365 0.03431 Eigenvalues --- 0.04235 0.04313 0.05010 0.06685 0.07018 Eigenvalues --- 0.08212 0.08957 0.10714 0.12336 0.13500 Eigenvalues --- 0.14997 0.15625 0.15938 0.16000 0.16025 Eigenvalues --- 0.16042 0.16108 0.17660 0.20933 0.24313 Eigenvalues --- 0.25025 0.25645 0.33087 0.35708 0.37110 Eigenvalues --- 0.37217 0.37228 0.37235 0.37258 0.37282 Eigenvalues --- 0.37478 0.37601 0.38733 0.41318 0.43078 Eigenvalues --- 0.44014 0.46166 0.56658 0.61474 0.68729 Eigenvalues --- 0.87939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.01692236D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00214 0.21860 -0.33663 0.07021 0.04569 Iteration 1 RMS(Cart)= 0.00029352 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03974 0.00003 0.00006 0.00006 0.00012 2.03986 R2 2.86198 -0.00004 -0.00004 -0.00006 -0.00010 2.86188 R3 2.53734 -0.00004 -0.00004 -0.00001 -0.00005 2.53729 R4 2.88481 0.00003 0.00003 0.00009 0.00012 2.88493 R5 2.09471 -0.00003 -0.00013 -0.00003 -0.00016 2.09455 R6 2.72923 -0.00004 -0.00008 0.00001 -0.00007 2.72916 R7 2.80531 -0.00007 -0.00008 -0.00008 -0.00015 2.80516 R8 2.51964 -0.00002 0.00003 -0.00003 0.00000 2.51963 R9 2.85292 0.00006 0.00004 0.00019 0.00023 2.85314 R10 2.52324 0.00007 -0.00003 0.00019 0.00015 2.52340 R11 2.82092 0.00001 0.00005 0.00004 0.00010 2.82102 R12 2.08727 -0.00003 -0.00003 -0.00007 -0.00010 2.08717 R13 3.55222 -0.00010 -0.00022 -0.00002 -0.00024 3.55198 R14 2.04664 0.00001 -0.00002 0.00002 0.00001 2.04665 R15 2.04070 0.00000 -0.00001 0.00001 0.00000 2.04070 R16 2.04218 0.00000 -0.00001 0.00001 0.00000 2.04217 R17 2.04476 0.00000 0.00000 -0.00001 0.00000 2.04476 R18 2.04293 -0.00001 -0.00001 -0.00002 -0.00004 2.04290 R19 3.21597 0.00005 0.00025 0.00014 0.00038 3.21635 R20 2.75123 0.00001 0.00006 0.00003 0.00009 2.75132 A1 2.07743 -0.00001 -0.00014 -0.00001 -0.00015 2.07728 A2 2.19878 0.00000 0.00005 -0.00003 0.00002 2.19880 A3 2.00665 0.00002 0.00010 0.00003 0.00013 2.00678 A4 1.89879 -0.00002 -0.00016 -0.00011 -0.00027 1.89852 A5 2.00199 0.00000 0.00001 0.00006 0.00007 2.00206 A6 1.86332 0.00001 0.00020 0.00008 0.00028 1.86360 A7 1.99527 0.00001 0.00013 0.00002 0.00014 1.99542 A8 1.89120 0.00000 -0.00007 0.00000 -0.00008 1.89112 A9 1.96116 0.00000 0.00004 0.00000 0.00004 1.96120 A10 2.13036 -0.00002 -0.00005 -0.00006 -0.00012 2.13024 A11 2.19165 0.00002 0.00001 0.00007 0.00008 2.19173 A12 1.96085 0.00001 0.00003 0.00005 0.00009 1.96094 A13 2.18216 0.00001 0.00000 0.00005 0.00005 2.18220 A14 2.14012 -0.00002 -0.00003 -0.00011 -0.00013 2.13999 A15 1.92264 -0.00003 -0.00032 0.00008 -0.00025 1.92239 A16 1.97279 0.00000 0.00000 -0.00006 -0.00006 1.97273 A17 1.81543 0.00000 0.00019 -0.00018 0.00001 1.81544 A18 1.98947 0.00001 0.00002 -0.00001 0.00002 1.98949 A19 1.82947 0.00002 0.00008 -0.00002 0.00007 1.82954 A20 1.92041 0.00000 0.00006 0.00018 0.00024 1.92065 A21 2.02635 0.00000 -0.00002 0.00004 0.00002 2.02636 A22 2.18544 0.00001 0.00005 0.00000 0.00004 2.18548 A23 2.07138 -0.00001 -0.00003 -0.00003 -0.00006 2.07132 A24 2.15738 0.00000 -0.00007 -0.00001 -0.00007 2.15731 A25 2.15418 -0.00001 -0.00005 -0.00003 -0.00008 2.15410 A26 1.97149 0.00001 0.00012 0.00003 0.00015 1.97164 A27 2.15358 0.00000 -0.00004 -0.00002 -0.00006 2.15353 A28 2.15656 0.00000 -0.00003 -0.00002 -0.00005 2.15651 A29 1.97299 0.00001 0.00006 0.00004 0.00010 1.97308 A30 1.69174 0.00001 0.00010 -0.00003 0.00007 1.69181 A31 1.86802 0.00003 0.00010 0.00008 0.00017 1.86819 A32 1.94302 -0.00001 -0.00027 -0.00013 -0.00040 1.94262 A33 2.03436 -0.00001 -0.00011 0.00006 -0.00005 2.03431 A34 3.86530 0.00001 0.00021 0.00013 0.00035 3.86565 A35 1.98636 0.00000 0.00002 0.00005 0.00006 1.98642 D1 2.23948 0.00000 -0.00007 0.00009 0.00003 2.23951 D2 -0.01987 0.00000 -0.00011 0.00012 0.00001 -0.01985 D3 -2.00622 0.00000 -0.00013 0.00008 -0.00005 -2.00628 D4 -0.92758 -0.00001 0.00003 -0.00009 -0.00006 -0.92765 D5 3.09625 -0.00002 -0.00001 -0.00006 -0.00008 3.09617 D6 1.10989 -0.00002 -0.00003 -0.00011 -0.00014 1.10975 D7 -3.13268 -0.00002 -0.00003 -0.00021 -0.00025 -3.13293 D8 0.00153 0.00000 -0.00014 0.00011 -0.00003 0.00150 D9 0.03644 0.00000 -0.00013 -0.00001 -0.00015 0.03629 D10 -3.11254 0.00001 -0.00024 0.00031 0.00007 -3.11247 D11 0.87798 0.00001 -0.00015 0.00045 0.00031 0.87829 D12 -2.26707 0.00001 -0.00002 0.00047 0.00044 -2.26662 D13 3.14104 0.00001 -0.00017 0.00045 0.00028 3.14132 D14 -0.00401 0.00000 -0.00004 0.00046 0.00042 -0.00359 D15 -1.14158 0.00001 -0.00026 0.00042 0.00016 -1.14142 D16 1.99655 0.00000 -0.00013 0.00043 0.00030 1.99685 D17 -1.04430 0.00001 0.00035 0.00025 0.00060 -1.04370 D18 0.99821 0.00000 0.00023 0.00016 0.00039 0.99860 D19 -0.00003 0.00000 0.00032 -0.00065 -0.00034 -0.00037 D20 3.13095 -0.00001 0.00072 -0.00104 -0.00032 3.13064 D21 -3.13803 0.00000 0.00019 -0.00067 -0.00048 -3.13850 D22 -0.00704 0.00000 0.00059 -0.00105 -0.00046 -0.00750 D23 -3.13637 0.00002 0.00045 0.00002 0.00047 -3.13590 D24 -0.00742 -0.00001 -0.00023 -0.00014 -0.00037 -0.00779 D25 0.00130 0.00002 0.00059 0.00004 0.00063 0.00192 D26 3.13024 -0.00002 -0.00009 -0.00012 -0.00021 3.13003 D27 -0.87430 0.00000 -0.00039 0.00056 0.00018 -0.87412 D28 -3.12237 0.00001 -0.00015 0.00056 0.00041 -3.12196 D29 1.07820 0.00001 -0.00033 0.00049 0.00016 1.07836 D30 2.27761 0.00000 -0.00078 0.00094 0.00016 2.27776 D31 0.02953 0.00001 -0.00054 0.00094 0.00039 0.02992 D32 -2.05308 0.00001 -0.00073 0.00086 0.00014 -2.05294 D33 -3.13223 0.00001 -0.00014 0.00027 0.00013 -3.13209 D34 -0.00916 -0.00001 -0.00052 0.00010 -0.00042 -0.00958 D35 -0.00228 0.00001 0.00031 -0.00015 0.00016 -0.00213 D36 3.12079 -0.00002 -0.00008 -0.00032 -0.00040 3.12039 D37 0.88555 0.00001 0.00029 -0.00019 0.00010 0.88565 D38 -2.24917 -0.00001 0.00039 -0.00049 -0.00010 -2.24927 D39 3.12451 -0.00001 0.00003 -0.00022 -0.00018 3.12433 D40 -0.01020 -0.00002 0.00013 -0.00052 -0.00039 -0.01059 D41 -1.05784 0.00001 0.00017 -0.00001 0.00016 -1.05768 D42 2.09063 0.00000 0.00027 -0.00031 -0.00004 2.09059 D43 -1.08188 0.00001 0.00031 0.00008 0.00039 -1.08150 D44 0.92279 0.00001 0.00008 -0.00005 0.00003 0.92282 D45 0.93726 -0.00002 0.00006 0.00008 0.00015 0.93741 D46 2.94194 -0.00002 -0.00017 -0.00005 -0.00021 2.94173 D47 3.08337 0.00000 0.00017 0.00016 0.00034 3.08371 D48 -1.19514 0.00000 -0.00006 0.00003 -0.00002 -1.19516 D49 0.06371 0.00000 -0.00029 -0.00023 -0.00052 0.06319 D50 -1.87982 -0.00004 -0.00037 -0.00027 -0.00063 -1.88045 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000294 0.001200 YES Predicted change in Energy=-1.460044D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5145 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3427 -DE/DX = 0.0 ! ! R4 R(3,4) 1.5266 -DE/DX = 0.0 ! ! R5 R(3,15) 1.1085 -DE/DX = 0.0 ! ! R6 R(3,18) 1.4442 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4845 -DE/DX = -0.0001 ! ! R8 R(4,12) 1.3333 -DE/DX = 0.0 ! ! R9 R(5,6) 1.5097 -DE/DX = 0.0001 ! ! R10 R(5,9) 1.3352 -DE/DX = 0.0001 ! ! R11 R(6,7) 1.4928 -DE/DX = 0.0 ! ! R12 R(6,16) 1.1045 -DE/DX = 0.0 ! ! R13 R(6,17) 1.8798 -DE/DX = -0.0001 ! ! R14 R(7,8) 1.083 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(9,11) 1.0807 -DE/DX = 0.0 ! ! R17 R(12,13) 1.082 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0811 -DE/DX = 0.0 ! ! R19 R(17,18) 1.7018 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4559 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0282 -DE/DX = 0.0 ! ! A2 A(2,1,7) 125.9811 -DE/DX = 0.0 ! ! A3 A(3,1,7) 114.9725 -DE/DX = 0.0 ! ! A4 A(1,3,4) 108.7928 -DE/DX = 0.0 ! ! A5 A(1,3,15) 114.7053 -DE/DX = 0.0 ! ! A6 A(1,3,18) 106.7602 -DE/DX = 0.0 ! ! A7 A(4,3,15) 114.3208 -DE/DX = 0.0 ! ! A8 A(4,3,18) 108.3577 -DE/DX = 0.0 ! ! A9 A(3,4,5) 112.3665 -DE/DX = 0.0 ! ! A10 A(3,4,12) 122.0608 -DE/DX = 0.0 ! ! A11 A(5,4,12) 125.5724 -DE/DX = 0.0 ! ! A12 A(4,5,6) 112.3485 -DE/DX = 0.0 ! ! A13 A(4,5,9) 125.0285 -DE/DX = 0.0 ! ! A14 A(6,5,9) 122.62 -DE/DX = 0.0 ! ! A15 A(5,6,7) 110.1589 -DE/DX = 0.0 ! ! A16 A(5,6,16) 113.0327 -DE/DX = 0.0 ! ! A17 A(5,6,17) 104.0165 -DE/DX = 0.0 ! ! A18 A(7,6,16) 113.9884 -DE/DX = 0.0 ! ! A19 A(7,6,17) 104.8211 -DE/DX = 0.0 ! ! A20 A(16,6,17) 110.0314 -DE/DX = 0.0 ! ! A21 A(1,7,6) 116.1011 -DE/DX = 0.0 ! ! A22 A(1,7,8) 125.2165 -DE/DX = 0.0 ! ! A23 A(6,7,8) 118.6812 -DE/DX = 0.0 ! ! A24 A(5,9,10) 123.6091 -DE/DX = 0.0 ! ! A25 A(5,9,11) 123.4257 -DE/DX = 0.0 ! ! A26 A(10,9,11) 112.9579 -DE/DX = 0.0 ! ! A27 A(4,12,13) 123.3912 -DE/DX = 0.0 ! ! A28 A(4,12,14) 123.5615 -DE/DX = 0.0 ! ! A29 A(13,12,14) 113.0438 -DE/DX = 0.0 ! ! A30 A(6,17,18) 96.9298 -DE/DX = 0.0 ! ! A31 A(6,17,19) 107.0295 -DE/DX = 0.0 ! ! A32 A(18,17,19) 111.327 -DE/DX = 0.0 ! ! A33 A(3,18,17) 116.5605 -DE/DX = 0.0 ! ! A34 L(15,3,18,1,-1) 221.4655 -DE/DX = 0.0 ! ! A35 L(15,3,18,1,-2) 113.81 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 128.313 -DE/DX = 0.0 ! ! D2 D(2,1,3,15) -1.1382 -DE/DX = 0.0 ! ! D3 D(2,1,3,18) -114.9482 -DE/DX = 0.0 ! ! D4 D(7,1,3,4) -53.1466 -DE/DX = 0.0 ! ! D5 D(7,1,3,15) 177.4022 -DE/DX = 0.0 ! ! D6 D(7,1,3,18) 63.5922 -DE/DX = 0.0 ! ! D7 D(2,1,7,6) -179.4895 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) 0.0876 -DE/DX = 0.0 ! ! D9 D(3,1,7,6) 2.0878 -DE/DX = 0.0 ! ! D10 D(3,1,7,8) -178.3352 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 50.3047 -DE/DX = 0.0 ! ! D12 D(1,3,4,12) -129.8933 -DE/DX = 0.0 ! ! D13 D(15,3,4,5) 179.9682 -DE/DX = 0.0 ! ! D14 D(15,3,4,12) -0.2298 -DE/DX = 0.0 ! ! D15 D(18,3,4,5) -65.4079 -DE/DX = 0.0 ! ! D16 D(18,3,4,12) 114.394 -DE/DX = 0.0 ! ! D17 D(1,3,18,17) -59.834 -DE/DX = 0.0 ! ! D18 D(4,3,18,17) 57.1932 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.002 -DE/DX = 0.0 ! ! D20 D(3,4,5,9) 179.3904 -DE/DX = 0.0 ! ! D21 D(12,4,5,6) -179.7956 -DE/DX = 0.0 ! ! D22 D(12,4,5,9) -0.4033 -DE/DX = 0.0 ! ! D23 D(3,4,12,13) -179.7005 -DE/DX = 0.0 ! ! D24 D(3,4,12,14) -0.4253 -DE/DX = 0.0 ! ! D25 D(5,4,12,13) 0.0743 -DE/DX = 0.0 ! ! D26 D(5,4,12,14) 179.3496 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) -50.0935 -DE/DX = 0.0 ! ! D28 D(4,5,6,16) -178.8988 -DE/DX = 0.0 ! ! D29 D(4,5,6,17) 61.7765 -DE/DX = 0.0 ! ! D30 D(9,5,6,7) 130.4973 -DE/DX = 0.0 ! ! D31 D(9,5,6,16) 1.692 -DE/DX = 0.0 ! ! D32 D(9,5,6,17) -117.6328 -DE/DX = 0.0 ! ! D33 D(4,5,9,10) -179.4634 -DE/DX = 0.0 ! ! D34 D(4,5,9,11) -0.5247 -DE/DX = 0.0 ! ! D35 D(6,5,9,10) -0.1307 -DE/DX = 0.0 ! ! D36 D(6,5,9,11) 178.8081 -DE/DX = 0.0 ! ! D37 D(5,6,7,1) 50.738 -DE/DX = 0.0 ! ! D38 D(5,6,7,8) -128.8681 -DE/DX = 0.0 ! ! D39 D(16,6,7,1) 179.0215 -DE/DX = 0.0 ! ! D40 D(16,6,7,8) -0.5847 -DE/DX = 0.0 ! ! D41 D(17,6,7,1) -60.6096 -DE/DX = 0.0 ! ! D42 D(17,6,7,8) 119.7842 -DE/DX = 0.0 ! ! D43 D(5,6,17,18) -61.9873 -DE/DX = 0.0 ! ! D44 D(5,6,17,19) 52.8721 -DE/DX = 0.0 ! ! D45 D(7,6,17,18) 53.7012 -DE/DX = 0.0 ! ! D46 D(7,6,17,19) 168.5607 -DE/DX = 0.0 ! ! D47 D(16,6,17,18) 176.6641 -DE/DX = 0.0 ! ! D48 D(16,6,17,19) -68.4765 -DE/DX = 0.0 ! ! D49 D(6,17,18,3) 3.6503 -DE/DX = 0.0 ! ! D50 D(19,17,18,3) -107.7056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.033733 0.177989 0.412709 2 1 0 -6.976175 0.358970 0.906799 3 6 0 -5.412898 1.284748 -0.413932 4 6 0 -3.967947 1.483665 0.036604 5 6 0 -3.210503 0.207840 0.084715 6 6 0 -4.053620 -0.976051 -0.323627 7 6 0 -5.342987 -0.973301 0.428622 8 1 0 -5.646570 -1.876723 0.943048 9 6 0 -1.926709 0.091375 0.432824 10 1 0 -1.395446 -0.848608 0.451867 11 1 0 -1.306263 0.931902 0.709258 12 6 0 -3.480288 2.687114 0.339394 13 1 0 -2.459124 2.853376 0.656240 14 1 0 -4.059574 3.598150 0.283179 15 1 0 -6.009057 2.218075 -0.460861 16 1 0 -3.506415 -1.934190 -0.273304 17 16 0 -4.533673 -0.601359 -2.102006 18 8 0 -5.403331 0.826369 -1.783473 19 8 0 -3.302128 -0.320809 -2.826020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079386 0.000000 3 C 1.514492 2.246159 0.000000 4 C 2.472593 3.327403 1.526576 0.000000 5 C 2.842376 3.857324 2.501784 1.484509 0.000000 6 C 2.407249 3.440575 2.639508 2.487431 1.509698 7 C 1.342703 2.161226 2.411134 2.842726 2.461880 8 H 2.157080 2.601439 3.448317 3.864146 3.319121 9 C 4.107986 5.078717 3.780826 2.502422 1.335242 10 H 4.750699 5.727979 4.630414 3.497099 2.131974 11 H 4.796383 5.702207 4.272061 2.800262 2.130833 12 C 3.580666 4.238329 2.503820 1.333335 2.506880 13 H 4.471558 5.166100 3.511501 2.129930 2.808927 14 H 3.951150 4.403153 2.769347 2.130784 3.500644 15 H 2.219388 2.502415 1.108471 2.225525 3.488639 16 H 3.364409 4.323246 3.743797 3.462772 2.191811 17 S 3.030075 3.992612 2.679558 3.039905 2.680920 18 O 2.375083 3.151168 1.444246 2.409366 2.946388 19 O 4.266126 5.281539 3.584875 3.448776 2.959771 6 7 8 9 10 6 C 0.000000 7 C 1.492767 0.000000 8 H 2.225571 1.083037 0.000000 9 C 2.497072 3.578339 4.239234 0.000000 10 H 2.771917 3.949578 4.401174 1.079894 0.000000 11 H 3.500730 4.472549 5.175065 1.080673 1.801228 12 C 3.766575 4.108071 5.087808 3.026582 4.106160 13 H 4.262285 4.797075 5.711034 2.821707 3.857184 14 H 4.614279 4.750417 5.738311 4.107186 5.186491 15 H 3.747667 3.379306 4.343930 4.689040 5.614537 16 H 1.104534 2.188380 2.462332 2.664020 2.482046 17 S 1.879754 2.682798 3.483884 3.701554 4.053624 18 O 2.683578 2.852335 3.847050 4.187970 4.885226 19 O 2.693706 3.896607 4.703526 3.561143 3.828648 11 12 13 14 15 11 H 0.000000 12 C 2.818502 0.000000 13 H 2.241419 1.082040 0.000000 14 H 3.856311 1.081072 1.804245 0.000000 15 H 5.013950 2.693526 3.775387 2.501737 0.000000 16 H 3.744407 4.661817 4.988152 5.587705 4.851773 17 S 4.546457 4.228961 4.883325 4.852809 3.580408 18 O 4.796958 3.415704 4.327737 3.709380 2.013219 19 O 4.248641 4.370262 4.786673 5.059553 4.400838 16 17 18 19 16 H 0.000000 17 S 2.485125 0.000000 18 O 3.674179 1.701816 0.000000 19 O 3.026729 1.455887 2.611126 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 -0.134536 1.911095 -0.863519 2 1 0 -0.284897 2.955925 -1.088898 3 6 0 -0.456033 1.405681 0.527482 4 6 0 -1.374754 0.192212 0.409672 5 6 0 -0.854306 -0.819946 -0.543446 6 6 0 0.457037 -0.402852 -1.164415 7 6 0 0.352050 0.984684 -1.704855 8 1 0 0.660125 1.169229 -2.726620 9 6 0 -1.449089 -1.980733 -0.829237 10 1 0 -1.045273 -2.704883 -1.521127 11 1 0 -2.377844 -2.300532 -0.378683 12 6 0 -2.506972 0.091378 1.106593 13 1 0 -3.171340 -0.760340 1.043334 14 1 0 -2.850575 0.845436 1.800892 15 1 0 -0.814645 2.183150 1.231504 16 1 0 0.845054 -1.139355 -1.890364 17 16 0 1.629013 -0.261701 0.298466 18 8 0 0.792181 0.976009 1.113305 19 8 0 1.554669 -1.519826 1.027302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566675 1.1201885 0.9696454 ********************************************************************** 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 -- -1.17309 -1.11263 -1.03895 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90309 -0.86574 -0.79888 -0.78170 -0.71133 Alpha occ. eigenvalues -- -0.64587 -0.63740 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52779 -0.51909 -0.50481 -0.49433 Alpha occ. eigenvalues -- -0.47265 -0.46706 -0.45289 -0.43330 -0.40917 Alpha occ. eigenvalues -- -0.39727 -0.38786 -0.36011 -0.32185 Alpha virt. eigenvalues -- -0.00884 -0.00174 0.01791 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11381 0.11653 0.12697 0.13552 Alpha virt. eigenvalues -- 0.13604 0.14836 0.18333 0.18882 0.20157 Alpha virt. eigenvalues -- 0.20268 0.20386 0.20430 0.20698 0.20984 Alpha virt. eigenvalues -- 0.21186 0.21350 0.22116 0.22385 0.22821 Alpha virt. eigenvalues -- 0.23226 0.23517 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11263 -1.03895 -1.01203 -0.98346 1 1 C 1S 0.17474 -0.27801 0.00463 0.27695 -0.30032 2 1PX 0.01756 -0.01187 0.01518 0.06666 0.02356 3 1PY -0.08759 0.09799 0.02367 -0.08511 0.02172 4 1PZ 0.02628 -0.03716 0.06064 -0.12397 -0.02419 5 2 H 1S 0.04184 -0.08236 0.00575 0.09562 -0.12742 6 3 C 1S 0.22341 -0.33404 0.13867 -0.14162 -0.26759 7 1PX 0.06380 -0.04640 0.18646 0.03344 0.13095 8 1PY -0.07663 0.04949 0.00354 0.08524 -0.04367 9 1PZ -0.03629 0.04557 0.08120 -0.13527 0.07838 10 4 C 1S 0.17639 -0.24553 -0.24603 -0.37352 -0.20970 11 1PX 0.07431 -0.05259 0.06659 0.10893 0.06493 12 1PY 0.00738 -0.03884 0.10328 0.02023 -0.14322 13 1PZ -0.03176 0.02209 0.04874 -0.09226 -0.09332 14 5 C 1S 0.20691 -0.17612 -0.39835 -0.10749 0.30637 15 1PX 0.06409 0.00061 0.04209 0.13484 0.01738 16 1PY 0.05367 -0.06564 0.04428 0.02498 -0.15533 17 1PZ 0.01206 -0.01197 0.01103 -0.10159 -0.08523 18 6 C 1S 0.28069 -0.14230 -0.20780 0.26606 0.19892 19 1PX -0.00421 0.07495 0.09104 0.02420 -0.04880 20 1PY 0.04014 -0.08387 0.03664 0.11079 -0.09265 21 1PZ 0.09235 0.01363 0.00232 -0.05638 0.02581 22 7 C 1S 0.19188 -0.24197 -0.09665 0.42534 -0.11795 23 1PX -0.01451 0.03863 0.01905 -0.01320 0.04332 24 1PY -0.03303 -0.01117 0.05241 0.00781 -0.12828 25 1PZ 0.08721 -0.08992 -0.00072 0.06076 -0.04408 26 8 H 1S 0.04956 -0.06934 -0.03835 0.16653 -0.03871 27 9 C 1S 0.06482 -0.06315 -0.30863 -0.12959 0.35019 28 1PX 0.02945 -0.01311 -0.04993 0.01595 0.06948 29 1PY 0.04163 -0.04179 -0.11144 -0.04105 0.07939 30 1PZ 0.00973 -0.00964 -0.02899 -0.04091 0.00382 31 10 H 1S 0.02274 -0.01774 -0.11010 -0.03094 0.14829 32 11 H 1S 0.01767 -0.02298 -0.11707 -0.07414 0.11965 33 12 C 1S 0.04777 -0.10516 -0.19747 -0.38451 -0.23519 34 1PX 0.03650 -0.05625 -0.05583 -0.10638 -0.06229 35 1PY 0.00320 -0.01243 0.02154 -0.00535 -0.05220 36 1PZ -0.01949 0.03241 0.05850 0.06080 0.02000 37 13 H 1S 0.01418 -0.03212 -0.08920 -0.14882 -0.06588 38 14 H 1S 0.01493 -0.03800 -0.05853 -0.14601 -0.11136 39 15 H 1S 0.05775 -0.11218 0.05470 -0.08303 -0.13217 40 16 H 1S 0.08795 -0.03198 -0.09527 0.10503 0.10476 41 17 S 1S 0.52367 0.27519 0.06841 0.03628 0.07445 42 1PX -0.16463 0.03602 -0.04413 -0.00549 -0.08367 43 1PY -0.11572 -0.25331 0.13581 -0.00461 0.14282 44 1PZ 0.07558 0.14135 0.08494 -0.10347 -0.03356 45 1D 0 -0.00737 -0.00600 -0.00682 0.00882 0.00347 46 1D+1 0.00519 -0.00471 -0.01417 0.01368 -0.00077 47 1D-1 -0.03230 -0.04493 0.01450 -0.00077 0.03590 48 1D+2 -0.03518 -0.04617 -0.00462 0.00585 0.01421 49 1D-2 -0.01143 0.00774 -0.01863 0.00311 -0.01035 50 18 O 1S 0.30095 -0.21574 0.60751 -0.25989 0.34515 51 1PX -0.03910 0.12723 -0.06882 0.07610 0.07518 52 1PY -0.09028 -0.06144 -0.01341 0.00361 -0.07395 53 1PZ -0.11806 0.08205 -0.09927 0.00170 -0.02969 54 19 O 1S 0.39638 0.50355 -0.06033 -0.05290 -0.24196 55 1PX -0.01684 0.01632 -0.00395 -0.00011 -0.02220 56 1PY 0.20292 0.19109 0.00577 -0.01451 -0.03549 57 1PZ -0.11907 -0.11182 0.02592 -0.01021 0.02474 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86574 -0.79888 -0.78170 -0.71133 1 1 C 1S 0.24470 0.25758 0.20447 0.09782 0.25374 2 1PX -0.04526 0.09324 -0.03752 -0.03817 -0.04255 3 1PY 0.05223 0.00858 0.04228 0.10102 0.18161 4 1PZ 0.10958 -0.22473 0.01640 0.16446 0.06092 5 2 H 1S 0.13043 0.14183 0.11748 0.08648 0.22414 6 3 C 1S 0.29099 -0.27944 -0.07787 0.18778 -0.12155 7 1PX 0.05541 0.08622 -0.09417 -0.02352 0.15224 8 1PY 0.10879 0.05115 -0.03995 0.19322 0.17671 9 1PZ -0.03279 -0.04375 -0.22739 -0.01293 -0.11064 10 4 C 1S -0.13209 -0.09601 0.13891 -0.23076 -0.18987 11 1PX 0.15586 -0.21691 0.08116 -0.10600 -0.08240 12 1PY 0.04143 -0.10633 -0.06990 0.15836 -0.15123 13 1PZ -0.09498 0.06643 -0.12695 0.15709 -0.06372 14 5 C 1S 0.13912 -0.08720 0.10098 -0.23431 0.21438 15 1PX -0.10307 -0.17649 -0.08163 0.05748 0.15825 16 1PY -0.16666 -0.16012 0.08156 -0.21375 0.01206 17 1PZ -0.03969 -0.00597 0.14281 -0.11833 -0.08610 18 6 C 1S -0.25425 -0.25362 -0.25982 0.11420 0.14309 19 1PX -0.09746 0.02581 -0.00991 0.20713 -0.15411 20 1PY -0.07333 0.09286 0.00735 -0.09556 -0.20578 21 1PZ 0.00918 -0.07612 0.23569 0.02899 0.08256 22 7 C 1S -0.12202 0.29829 -0.19095 -0.15806 -0.23651 23 1PX 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1.10687 29 1PY 1.04211 30 1PZ 1.09092 31 10 H 1S 0.83919 32 11 H 1S 0.83724 33 12 C 1S 1.12115 34 1PX 1.03340 35 1PY 1.12289 36 1PZ 1.03414 37 13 H 1S 0.83929 38 14 H 1S 0.84310 39 15 H 1S 0.85110 40 16 H 1S 0.82112 41 17 S 1S 1.85374 42 1PX 1.03445 43 1PY 0.76735 44 1PZ 0.80310 45 1D 0 0.06494 46 1D+1 0.05148 47 1D-1 0.07007 48 1D+2 0.08360 49 1D-2 0.09394 50 18 O 1S 1.88038 51 1PX 1.42611 52 1PY 1.61595 53 1PZ 1.64987 54 19 O 1S 1.88301 55 1PX 1.73974 56 1PY 1.41118 57 1PZ 1.61884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250138 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843489 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912111 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414487 7 C 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 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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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843096 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822677 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572312 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652767 Mulliken charges: 1 1 C -0.250138 2 H 0.164172 3 C 0.156511 4 C -0.047315 5 C 0.087889 6 C -0.414487 7 C -0.095676 8 H 0.149665 9 C -0.360254 10 H 0.160813 11 H 0.162763 12 C -0.311579 13 H 0.160705 14 H 0.156904 15 H 0.148905 16 H 0.178877 17 S 1.177323 18 O -0.572312 19 O -0.652767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085966 3 C 0.305416 4 C -0.047315 5 C 0.087889 6 C -0.235610 7 C 0.053990 9 C -0.036677 12 C 0.006030 17 S 1.177323 18 O -0.572312 19 O -0.652767 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7509 Y= 1.5169 Z= -3.4991 Tot= 3.8870 N-N= 3.528293674897D+02 E-N=-6.337311181949D+02 KE=-3.453674408513D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173087 -0.998767 2 O -1.112632 -0.981471 3 O -1.038946 -0.956325 4 O -1.012029 -1.001020 5 O -0.983456 -0.946063 6 O -0.903090 -0.878570 7 O -0.865736 -0.847437 8 O -0.798878 -0.728216 9 O -0.781695 -0.749432 10 O -0.711334 -0.715839 11 O -0.645870 -0.621725 12 O -0.637403 -0.550919 13 O -0.613043 -0.595473 14 O -0.597686 -0.544880 15 O -0.556912 -0.514849 16 O -0.547787 -0.455885 17 O -0.527792 -0.491419 18 O -0.519089 -0.510182 19 O -0.504814 -0.471525 20 O -0.494331 -0.421266 21 O -0.472654 -0.400669 22 O -0.467065 -0.398138 23 O -0.452893 -0.421677 24 O -0.433299 -0.421705 25 O -0.409175 -0.345716 26 O -0.397273 -0.289740 27 O -0.387860 -0.366319 28 O -0.360114 -0.364145 29 O -0.321854 -0.279000 30 V -0.008840 -0.212750 31 V -0.001739 -0.250412 32 V 0.017908 -0.190028 33 V 0.034455 -0.195243 34 V 0.041618 -0.142335 35 V 0.063331 -0.236748 36 V 0.113812 -0.216420 37 V 0.116529 -0.147307 38 V 0.126967 -0.229967 39 V 0.135516 -0.201769 40 V 0.136041 -0.216017 41 V 0.148358 -0.241040 42 V 0.183326 -0.238096 43 V 0.188818 -0.256845 44 V 0.201568 -0.213108 45 V 0.202677 -0.185887 46 V 0.203864 -0.173833 47 V 0.204303 -0.194294 48 V 0.206981 -0.169012 49 V 0.209835 -0.164122 50 V 0.211861 -0.215372 51 V 0.213495 -0.223620 52 V 0.221156 -0.246374 53 V 0.223853 -0.241814 54 V 0.228208 -0.129152 55 V 0.232261 -0.122716 56 V 0.235174 -0.246459 57 V 0.267674 -0.036068 Total kinetic energy from orbitals=-3.453674408513D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RPM6|ZDO|C8H8O2S1|AP6715|23-Jan-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-6.0337329075,0.1779887401,0.412 709181|H,-6.9761746266,0.3589696173,0.9067987059|C,-5.41289793,1.28474 75633,-0.4139318423|C,-3.9679470652,1.4836649357,0.0366043298|C,-3.210 5028796,0.2078398669,0.0847148964|C,-4.0536200316,-0.9760513702,-0.323 6273908|C,-5.342986886,-0.9733006327,0.4286217168|H,-5.6465702285,-1.8 7672278,0.9430482442|C,-1.9267088885,0.0913748236,0.4328242499|H,-1.39 54459515,-0.8486083746,0.451866522|H,-1.3062634642,0.9319022246,0.7092 581276|C,-3.480288108,2.6871143978,0.3393939118|H,-2.4591242405,2.8533 759658,0.6562395438|H,-4.059573646,3.5981499808,0.2831789573|H,-6.0090 574114,2.2180747614,-0.4608611903|H,-3.5064151237,-1.93419023,-0.27330 44792|S,-4.5336728801,-0.6013589506,-2.1020059201|O,-5.4033310202,0.82 63693375,-1.783473219|O,-3.3021277509,-0.3208088369,-2.8260200048||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0323585|RMSD=4.981e-009|RMSF=5.3 68e-005|Dipole=-0.5031564,-0.6852483,1.2711814|PG=C01 [X(C8H8O2S1)]||@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:05:32 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-6.0337329075,0.1779887401,0.412709181 H,0,-6.9761746266,0.3589696173,0.9067987059 C,0,-5.41289793,1.2847475633,-0.4139318423 C,0,-3.9679470652,1.4836649357,0.0366043298 C,0,-3.2105028796,0.2078398669,0.0847148964 C,0,-4.0536200316,-0.9760513702,-0.3236273908 C,0,-5.342986886,-0.9733006327,0.4286217168 H,0,-5.6465702285,-1.87672278,0.9430482442 C,0,-1.9267088885,0.0913748236,0.4328242499 H,0,-1.3954459515,-0.8486083746,0.451866522 H,0,-1.3062634642,0.9319022246,0.7092581276 C,0,-3.480288108,2.6871143978,0.3393939118 H,0,-2.4591242405,2.8533759658,0.6562395438 H,0,-4.059573646,3.5981499808,0.2831789573 H,0,-6.0090574114,2.2180747614,-0.4608611903 H,0,-3.5064151237,-1.93419023,-0.2733044792 S,0,-4.5336728801,-0.6013589506,-2.1020059201 O,0,-5.4033310202,0.8263693375,-1.783473219 O,0,-3.3021277509,-0.3208088369,-2.8260200048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0794 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5145 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3427 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.5266 calculate D2E/DX2 analytically ! ! R5 R(3,15) 1.1085 calculate D2E/DX2 analytically ! ! R6 R(3,18) 1.4442 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4845 calculate D2E/DX2 analytically ! ! R8 R(4,12) 1.3333 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.5097 calculate D2E/DX2 analytically ! ! R10 R(5,9) 1.3352 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4928 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.1045 calculate D2E/DX2 analytically ! ! R13 R(6,17) 1.8798 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.083 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(9,11) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.082 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0811 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.7018 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4559 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0282 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 125.9811 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 114.9725 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 108.7928 calculate D2E/DX2 analytically ! ! A5 A(1,3,15) 114.7053 calculate D2E/DX2 analytically ! ! A6 A(1,3,18) 106.7602 calculate D2E/DX2 analytically ! ! A7 A(4,3,15) 114.3208 calculate D2E/DX2 analytically ! ! A8 A(4,3,18) 108.3577 calculate D2E/DX2 analytically ! ! A9 A(3,4,5) 112.3665 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 122.0608 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 125.5724 calculate D2E/DX2 analytically ! ! A12 A(4,5,6) 112.3485 calculate D2E/DX2 analytically ! ! A13 A(4,5,9) 125.0285 calculate D2E/DX2 analytically ! ! A14 A(6,5,9) 122.62 calculate D2E/DX2 analytically ! ! A15 A(5,6,7) 110.1589 calculate D2E/DX2 analytically ! ! A16 A(5,6,16) 113.0327 calculate D2E/DX2 analytically ! ! A17 A(5,6,17) 104.0165 calculate D2E/DX2 analytically ! ! A18 A(7,6,16) 113.9884 calculate D2E/DX2 analytically ! ! A19 A(7,6,17) 104.8211 calculate D2E/DX2 analytically ! ! A20 A(16,6,17) 110.0314 calculate D2E/DX2 analytically ! ! A21 A(1,7,6) 116.1011 calculate D2E/DX2 analytically ! ! A22 A(1,7,8) 125.2165 calculate D2E/DX2 analytically ! ! A23 A(6,7,8) 118.6812 calculate D2E/DX2 analytically ! ! A24 A(5,9,10) 123.6091 calculate D2E/DX2 analytically ! ! A25 A(5,9,11) 123.4257 calculate D2E/DX2 analytically ! ! A26 A(10,9,11) 112.9579 calculate D2E/DX2 analytically ! ! A27 A(4,12,13) 123.3912 calculate D2E/DX2 analytically ! ! A28 A(4,12,14) 123.5615 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 113.0438 calculate D2E/DX2 analytically ! ! A30 A(6,17,18) 96.9298 calculate D2E/DX2 analytically ! ! A31 A(6,17,19) 107.0295 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 111.327 calculate D2E/DX2 analytically ! ! A33 A(3,18,17) 116.5605 calculate D2E/DX2 analytically ! ! A34 L(15,3,18,1,-1) 221.4655 calculate D2E/DX2 analytically ! ! A35 L(15,3,18,1,-2) 113.81 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 128.313 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,15) -1.1382 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,18) -114.9482 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,4) -53.1466 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,15) 177.4022 calculate D2E/DX2 analytically ! ! D6 D(7,1,3,18) 63.5922 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,6) -179.4895 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) 0.0876 calculate D2E/DX2 analytically ! ! D9 D(3,1,7,6) 2.0878 calculate D2E/DX2 analytically ! ! D10 D(3,1,7,8) -178.3352 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 50.3047 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,12) -129.8933 calculate D2E/DX2 analytically ! ! D13 D(15,3,4,5) 179.9682 calculate D2E/DX2 analytically ! ! D14 D(15,3,4,12) -0.2298 calculate D2E/DX2 analytically ! ! D15 D(18,3,4,5) -65.4079 calculate D2E/DX2 analytically ! ! D16 D(18,3,4,12) 114.394 calculate D2E/DX2 analytically ! ! D17 D(1,3,18,17) -59.834 calculate D2E/DX2 analytically ! ! D18 D(4,3,18,17) 57.1932 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.002 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,9) 179.3904 calculate D2E/DX2 analytically ! ! D21 D(12,4,5,6) -179.7956 calculate D2E/DX2 analytically ! ! D22 D(12,4,5,9) -0.4033 calculate D2E/DX2 analytically ! ! D23 D(3,4,12,13) -179.7005 calculate D2E/DX2 analytically ! ! D24 D(3,4,12,14) -0.4253 calculate D2E/DX2 analytically ! ! D25 D(5,4,12,13) 0.0743 calculate D2E/DX2 analytically ! ! D26 D(5,4,12,14) 179.3496 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) -50.0935 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,16) -178.8988 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,17) 61.7765 calculate D2E/DX2 analytically ! ! D30 D(9,5,6,7) 130.4973 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,16) 1.692 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,17) -117.6328 calculate D2E/DX2 analytically ! ! D33 D(4,5,9,10) -179.4634 calculate D2E/DX2 analytically ! ! D34 D(4,5,9,11) -0.5247 calculate D2E/DX2 analytically ! ! D35 D(6,5,9,10) -0.1307 calculate D2E/DX2 analytically ! ! D36 D(6,5,9,11) 178.8081 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,1) 50.738 calculate D2E/DX2 analytically ! ! D38 D(5,6,7,8) -128.8681 calculate D2E/DX2 analytically ! ! D39 D(16,6,7,1) 179.0215 calculate D2E/DX2 analytically ! ! D40 D(16,6,7,8) -0.5847 calculate D2E/DX2 analytically ! ! D41 D(17,6,7,1) -60.6096 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,8) 119.7842 calculate D2E/DX2 analytically ! ! D43 D(5,6,17,18) -61.9873 calculate D2E/DX2 analytically ! ! D44 D(5,6,17,19) 52.8721 calculate D2E/DX2 analytically ! ! D45 D(7,6,17,18) 53.7012 calculate D2E/DX2 analytically ! ! D46 D(7,6,17,19) 168.5607 calculate D2E/DX2 analytically ! ! D47 D(16,6,17,18) 176.6641 calculate D2E/DX2 analytically ! ! D48 D(16,6,17,19) -68.4765 calculate D2E/DX2 analytically ! ! D49 D(6,17,18,3) 3.6503 calculate D2E/DX2 analytically ! ! D50 D(19,17,18,3) -107.7056 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 -6.033733 0.177989 0.412709 2 1 0 -6.976175 0.358970 0.906799 3 6 0 -5.412898 1.284748 -0.413932 4 6 0 -3.967947 1.483665 0.036604 5 6 0 -3.210503 0.207840 0.084715 6 6 0 -4.053620 -0.976051 -0.323627 7 6 0 -5.342987 -0.973301 0.428622 8 1 0 -5.646570 -1.876723 0.943048 9 6 0 -1.926709 0.091375 0.432824 10 1 0 -1.395446 -0.848608 0.451867 11 1 0 -1.306263 0.931902 0.709258 12 6 0 -3.480288 2.687114 0.339394 13 1 0 -2.459124 2.853376 0.656240 14 1 0 -4.059574 3.598150 0.283179 15 1 0 -6.009057 2.218075 -0.460861 16 1 0 -3.506415 -1.934190 -0.273304 17 16 0 -4.533673 -0.601359 -2.102006 18 8 0 -5.403331 0.826369 -1.783473 19 8 0 -3.302128 -0.320809 -2.826020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079386 0.000000 3 C 1.514492 2.246159 0.000000 4 C 2.472593 3.327403 1.526576 0.000000 5 C 2.842376 3.857324 2.501784 1.484509 0.000000 6 C 2.407249 3.440575 2.639508 2.487431 1.509698 7 C 1.342703 2.161226 2.411134 2.842726 2.461880 8 H 2.157080 2.601439 3.448317 3.864146 3.319121 9 C 4.107986 5.078717 3.780826 2.502422 1.335242 10 H 4.750699 5.727979 4.630414 3.497099 2.131974 11 H 4.796383 5.702207 4.272061 2.800262 2.130833 12 C 3.580666 4.238329 2.503820 1.333335 2.506880 13 H 4.471558 5.166100 3.511501 2.129930 2.808927 14 H 3.951150 4.403153 2.769347 2.130784 3.500644 15 H 2.219388 2.502415 1.108471 2.225525 3.488639 16 H 3.364409 4.323246 3.743797 3.462772 2.191811 17 S 3.030075 3.992612 2.679558 3.039905 2.680920 18 O 2.375083 3.151168 1.444246 2.409366 2.946388 19 O 4.266126 5.281539 3.584875 3.448776 2.959771 6 7 8 9 10 6 C 0.000000 7 C 1.492767 0.000000 8 H 2.225571 1.083037 0.000000 9 C 2.497072 3.578339 4.239234 0.000000 10 H 2.771917 3.949578 4.401174 1.079894 0.000000 11 H 3.500730 4.472549 5.175065 1.080673 1.801228 12 C 3.766575 4.108071 5.087808 3.026582 4.106160 13 H 4.262285 4.797075 5.711034 2.821707 3.857184 14 H 4.614279 4.750417 5.738311 4.107186 5.186491 15 H 3.747667 3.379306 4.343930 4.689040 5.614537 16 H 1.104534 2.188380 2.462332 2.664020 2.482046 17 S 1.879754 2.682798 3.483884 3.701554 4.053624 18 O 2.683578 2.852335 3.847050 4.187970 4.885226 19 O 2.693706 3.896607 4.703526 3.561143 3.828648 11 12 13 14 15 11 H 0.000000 12 C 2.818502 0.000000 13 H 2.241419 1.082040 0.000000 14 H 3.856311 1.081072 1.804245 0.000000 15 H 5.013950 2.693526 3.775387 2.501737 0.000000 16 H 3.744407 4.661817 4.988152 5.587705 4.851773 17 S 4.546457 4.228961 4.883325 4.852809 3.580408 18 O 4.796958 3.415704 4.327737 3.709380 2.013219 19 O 4.248641 4.370262 4.786673 5.059553 4.400838 16 17 18 19 16 H 0.000000 17 S 2.485125 0.000000 18 O 3.674179 1.701816 0.000000 19 O 3.026729 1.455887 2.611126 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 -0.134536 1.911095 -0.863519 2 1 0 -0.284897 2.955925 -1.088898 3 6 0 -0.456033 1.405681 0.527482 4 6 0 -1.374754 0.192212 0.409672 5 6 0 -0.854306 -0.819946 -0.543446 6 6 0 0.457037 -0.402852 -1.164415 7 6 0 0.352050 0.984684 -1.704855 8 1 0 0.660125 1.169229 -2.726620 9 6 0 -1.449089 -1.980733 -0.829237 10 1 0 -1.045273 -2.704883 -1.521127 11 1 0 -2.377844 -2.300532 -0.378683 12 6 0 -2.506972 0.091378 1.106593 13 1 0 -3.171340 -0.760340 1.043334 14 1 0 -2.850575 0.845436 1.800892 15 1 0 -0.814645 2.183150 1.231504 16 1 0 0.845054 -1.139355 -1.890364 17 16 0 1.629013 -0.261701 0.298466 18 8 0 0.792181 0.976009 1.113305 19 8 0 1.554669 -1.519826 1.027302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566675 1.1201885 0.9696454 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.254235330630 3.611445930182 -1.631814244889 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 H2 Shell 2 S 6 bf 5 - 5 -0.538378241856 5.585889171549 -2.057718967225 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 C3 Shell 3 SP 6 bf 6 - 9 -0.861777579230 2.656351976305 0.996795913312 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 10 - 13 -2.597908989553 0.363228405143 0.774168763129 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 14 - 17 -1.614404201497 -1.549473067013 -1.026964898314 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 18 - 21 0.863673953674 -0.761280297162 -2.200425793510 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 C7 Shell 7 SP 6 bf 22 - 25 0.665278324488 1.860782274381 -3.221709665190 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 H8 Shell 8 S 6 bf 26 - 26 1.247455092559 2.209522615543 -5.152564145702 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 C9 Shell 9 SP 6 bf 27 - 30 -2.738382061326 -3.743043316426 -1.567031710369 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 H10 Shell 10 S 6 bf 31 - 31 -1.975279472047 -5.111487759492 -2.874513142927 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 H11 Shell 11 S 6 bf 32 - 32 -4.493473329781 -4.347374619938 -0.715607862845 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 C12 Shell 12 SP 6 bf 33 - 36 -4.737490390560 0.172679261011 2.091158613686 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 H13 Shell 13 S 6 bf 37 - 37 -5.992964428195 -1.436833586233 1.971614742307 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.386806908663 1.597643093263 3.403192456359 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 H15 Shell 15 S 6 bf 39 - 39 -1.539456765678 4.125554934694 2.327205655025 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 1.596921304608 -2.153068239359 -3.572270664256 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 S17 Shell 17 SPD 6 bf 41 - 49 3.078389315530 -0.494542641183 0.564019268402 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 O18 Shell 18 SP 6 bf 50 - 53 1.497005967574 1.844390653035 2.103841209571 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 O19 Shell 19 SP 6 bf 54 - 57 2.937897950973 -2.872054446739 1.941320261391 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 352.8293674897 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\Year 3\Computational Lab\Exercise 3\Other exo\other exo PM6 optimisation.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) = -0.323585465737E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.48D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.03D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.04D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.91D-05 Max=4.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.53D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.82D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.61D-08 Max=3.98D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.04 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 -- -1.17309 -1.11263 -1.03895 -1.01203 -0.98346 Alpha occ. eigenvalues -- -0.90309 -0.86574 -0.79888 -0.78170 -0.71133 Alpha occ. eigenvalues -- -0.64587 -0.63740 -0.61304 -0.59769 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52779 -0.51909 -0.50481 -0.49433 Alpha occ. eigenvalues -- -0.47265 -0.46706 -0.45289 -0.43330 -0.40917 Alpha occ. eigenvalues -- -0.39727 -0.38786 -0.36011 -0.32185 Alpha virt. eigenvalues -- -0.00884 -0.00174 0.01791 0.03445 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11381 0.11653 0.12697 0.13552 Alpha virt. eigenvalues -- 0.13604 0.14836 0.18333 0.18882 0.20157 Alpha virt. eigenvalues -- 0.20268 0.20386 0.20430 0.20698 0.20984 Alpha virt. eigenvalues -- 0.21186 0.21350 0.22116 0.22385 0.22821 Alpha virt. eigenvalues -- 0.23226 0.23517 0.26767 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11263 -1.03895 -1.01203 -0.98346 1 1 C 1S 0.17474 -0.27801 0.00463 0.27695 -0.30032 2 1PX 0.01756 -0.01187 0.01518 0.06666 0.02356 3 1PY -0.08759 0.09799 0.02367 -0.08511 0.02172 4 1PZ 0.02628 -0.03716 0.06064 -0.12397 -0.02419 5 2 H 1S 0.04184 -0.08236 0.00575 0.09562 -0.12742 6 3 C 1S 0.22341 -0.33404 0.13867 -0.14162 -0.26759 7 1PX 0.06380 -0.04640 0.18646 0.03344 0.13095 8 1PY -0.07663 0.04949 0.00354 0.08524 -0.04367 9 1PZ -0.03629 0.04557 0.08120 -0.13527 0.07838 10 4 C 1S 0.17639 -0.24553 -0.24603 -0.37352 -0.20970 11 1PX 0.07431 -0.05259 0.06659 0.10893 0.06493 12 1PY 0.00738 -0.03884 0.10328 0.02023 -0.14322 13 1PZ -0.03176 0.02209 0.04874 -0.09226 -0.09332 14 5 C 1S 0.20691 -0.17612 -0.39835 -0.10749 0.30637 15 1PX 0.06409 0.00061 0.04209 0.13484 0.01738 16 1PY 0.05367 -0.06564 0.04428 0.02498 -0.15533 17 1PZ 0.01206 -0.01197 0.01103 -0.10159 -0.08523 18 6 C 1S 0.28069 -0.14230 -0.20780 0.26606 0.19892 19 1PX -0.00421 0.07495 0.09104 0.02420 -0.04880 20 1PY 0.04014 -0.08387 0.03664 0.11079 -0.09265 21 1PZ 0.09235 0.01363 0.00232 -0.05638 0.02581 22 7 C 1S 0.19188 -0.24197 -0.09665 0.42534 -0.11795 23 1PX -0.01451 0.03863 0.01905 -0.01320 0.04332 24 1PY -0.03303 -0.01117 0.05241 0.00781 -0.12828 25 1PZ 0.08721 -0.08992 -0.00072 0.06076 -0.04408 26 8 H 1S 0.04956 -0.06934 -0.03835 0.16653 -0.03871 27 9 C 1S 0.06482 -0.06315 -0.30863 -0.12959 0.35019 28 1PX 0.02945 -0.01311 -0.04993 0.01595 0.06948 29 1PY 0.04163 -0.04179 -0.11144 -0.04105 0.07939 30 1PZ 0.00973 -0.00964 -0.02899 -0.04091 0.00382 31 10 H 1S 0.02274 -0.01774 -0.11010 -0.03094 0.14829 32 11 H 1S 0.01767 -0.02298 -0.11707 -0.07414 0.11965 33 12 C 1S 0.04777 -0.10516 -0.19747 -0.38451 -0.23519 34 1PX 0.03650 -0.05625 -0.05583 -0.10638 -0.06229 35 1PY 0.00320 -0.01243 0.02154 -0.00535 -0.05220 36 1PZ -0.01949 0.03241 0.05850 0.06080 0.02000 37 13 H 1S 0.01418 -0.03212 -0.08920 -0.14882 -0.06588 38 14 H 1S 0.01493 -0.03800 -0.05853 -0.14601 -0.11136 39 15 H 1S 0.05775 -0.11218 0.05470 -0.08303 -0.13217 40 16 H 1S 0.08795 -0.03198 -0.09527 0.10503 0.10476 41 17 S 1S 0.52367 0.27519 0.06841 0.03628 0.07445 42 1PX -0.16463 0.03602 -0.04413 -0.00549 -0.08367 43 1PY -0.11572 -0.25331 0.13581 -0.00461 0.14282 44 1PZ 0.07558 0.14135 0.08494 -0.10347 -0.03356 45 1D 0 -0.00737 -0.00600 -0.00682 0.00882 0.00347 46 1D+1 0.00519 -0.00471 -0.01417 0.01368 -0.00077 47 1D-1 -0.03230 -0.04493 0.01450 -0.00077 0.03590 48 1D+2 -0.03518 -0.04617 -0.00462 0.00585 0.01421 49 1D-2 -0.01143 0.00774 -0.01863 0.00311 -0.01035 50 18 O 1S 0.30095 -0.21574 0.60751 -0.25989 0.34515 51 1PX -0.03910 0.12723 -0.06882 0.07610 0.07518 52 1PY -0.09028 -0.06144 -0.01341 0.00361 -0.07395 53 1PZ -0.11806 0.08205 -0.09927 0.00170 -0.02969 54 19 O 1S 0.39638 0.50355 -0.06033 -0.05290 -0.24196 55 1PX -0.01684 0.01632 -0.00395 -0.00011 -0.02220 56 1PY 0.20292 0.19109 0.00577 -0.01451 -0.03549 57 1PZ -0.11907 -0.11182 0.02592 -0.01021 0.02474 6 7 8 9 10 O O O O O Eigenvalues -- -0.90309 -0.86574 -0.79888 -0.78170 -0.71133 1 1 C 1S 0.24470 0.25758 0.20447 0.09782 0.25374 2 1PX -0.04526 0.09324 -0.03752 -0.03817 -0.04255 3 1PY 0.05223 0.00858 0.04228 0.10102 0.18161 4 1PZ 0.10958 -0.22473 0.01640 0.16446 0.06092 5 2 H 1S 0.13043 0.14183 0.11748 0.08648 0.22414 6 3 C 1S 0.29099 -0.27944 -0.07787 0.18778 -0.12155 7 1PX 0.05541 0.08622 -0.09417 -0.02352 0.15224 8 1PY 0.10879 0.05115 -0.03995 0.19322 0.17671 9 1PZ -0.03279 -0.04375 -0.22739 -0.01293 -0.11064 10 4 C 1S -0.13209 -0.09601 0.13891 -0.23076 -0.18987 11 1PX 0.15586 -0.21691 0.08116 -0.10600 -0.08240 12 1PY 0.04143 -0.10633 -0.06990 0.15836 -0.15123 13 1PZ -0.09498 0.06643 -0.12695 0.15709 -0.06372 14 5 C 1S 0.13912 -0.08720 0.10098 -0.23431 0.21438 15 1PX -0.10307 -0.17649 -0.08163 0.05748 0.15825 16 1PY -0.16666 -0.16012 0.08156 -0.21375 0.01206 17 1PZ -0.03969 -0.00597 0.14281 -0.11833 -0.08610 18 6 C 1S -0.25425 -0.25362 -0.25982 0.11420 0.14309 19 1PX -0.09746 0.02581 -0.00991 0.20713 -0.15411 20 1PY -0.07333 0.09286 0.00735 -0.09556 -0.20578 21 1PZ 0.00918 -0.07612 0.23569 0.02899 0.08256 22 7 C 1S -0.12202 0.29829 -0.19095 -0.15806 -0.23651 23 1PX -0.06731 -0.02272 -0.07340 0.05037 -0.09709 24 1PY 0.14751 0.21916 0.18229 -0.02694 0.05556 25 1PZ 0.03701 -0.03170 0.12955 0.05556 0.15017 26 8 H 1S -0.07018 0.16997 -0.15512 -0.09671 -0.21100 27 9 C 1S 0.35743 0.25588 -0.04399 0.23120 -0.22788 28 1PX 0.01902 -0.05864 -0.02271 -0.01717 0.15267 29 1PY 0.02906 -0.02631 0.05058 -0.15025 0.18495 30 1PZ 0.00137 0.01490 0.05669 -0.06270 0.01180 31 10 H 1S 0.15739 0.11023 -0.06683 0.18570 -0.15589 32 11 H 1S 0.14673 0.15820 -0.00965 0.13268 -0.20937 33 12 C 1S -0.34278 0.26851 -0.15563 0.18053 0.19705 34 1PX -0.02571 -0.05557 0.06114 -0.10995 -0.19192 35 1PY -0.00339 -0.04785 -0.02975 0.05149 -0.06704 36 1PZ 0.01160 0.00386 -0.06933 0.10118 0.07691 37 13 H 1S -0.14250 0.16714 -0.07959 0.10321 0.18463 38 14 H 1S -0.14968 0.11612 -0.12188 0.16329 0.13553 39 15 H 1S 0.14423 -0.12922 -0.11472 0.16653 -0.05010 40 16 H 1S -0.10486 -0.11203 -0.21328 0.12180 0.08059 41 17 S 1S -0.21759 -0.00706 0.33613 0.32361 -0.13885 42 1PX 0.08061 0.04420 -0.05971 -0.02764 -0.02147 43 1PY -0.12358 0.07284 0.15287 0.02179 -0.03154 44 1PZ 0.08705 0.13907 0.05435 -0.14797 -0.01512 45 1D 0 -0.01268 -0.00580 -0.00594 0.00957 -0.00410 46 1D+1 -0.00633 -0.02016 -0.01350 0.01448 0.00830 47 1D-1 -0.03083 0.00426 0.03086 0.01171 0.00707 48 1D+2 -0.01369 -0.01999 0.00451 0.00801 -0.00039 49 1D-2 0.01019 -0.01276 -0.01622 0.00275 0.00905 50 18 O 1S -0.03092 0.24621 -0.15924 -0.17764 0.10959 51 1PX -0.16310 0.16513 0.24874 0.00990 0.05333 52 1PY 0.14765 -0.05546 -0.23834 0.00786 0.10412 53 1PZ 0.00906 0.02201 -0.10380 -0.08508 0.01855 54 19 O 1S 0.26595 0.06973 -0.32421 -0.28607 0.10056 55 1PX 0.01778 0.01658 -0.01921 -0.00466 -0.01590 56 1PY -0.00712 0.02065 0.10732 0.07455 -0.07150 57 1PZ 0.00612 0.03372 -0.01870 -0.08747 0.01629 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63740 -0.61304 -0.59769 -0.55691 1 1 C 1S 0.07384 0.04105 0.12639 -0.07891 0.01374 2 1PX -0.09020 -0.13085 -0.02167 -0.11041 0.11960 3 1PY 0.35225 -0.07477 0.15514 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0.83929 38 14 H 1S 0.00000 0.00000 0.84310 39 15 H 1S 0.00000 0.00000 0.00000 0.85110 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.82112 41 17 S 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 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 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 S 1S 1.85374 42 1PX 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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 1PX 1.42611 52 1PY 0.00000 1.61595 53 1PZ 0.00000 0.00000 1.64987 54 19 O 1S 0.00000 0.00000 0.00000 1.88301 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73974 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 1.41118 57 1PZ 0.00000 1.61884 Gross orbital populations: 1 1 1 C 1S 1.12911 2 1PX 1.03397 3 1PY 1.07395 4 1PZ 1.01310 5 2 H 1S 0.83583 6 3 C 1S 1.10023 7 1PX 0.81677 8 1PY 0.97644 9 1PZ 0.95005 10 4 C 1S 1.10903 11 1PX 0.97879 12 1PY 0.97783 13 1PZ 0.98167 14 5 C 1S 1.08584 15 1PX 0.92586 16 1PY 0.95254 17 1PZ 0.94787 18 6 C 1S 1.13436 19 1PX 1.08956 20 1PY 1.06054 21 1PZ 1.13003 22 7 C 1S 1.10956 23 1PX 0.99171 24 1PY 0.94892 25 1PZ 1.04549 26 8 H 1S 0.85033 27 9 C 1S 1.12036 28 1PX 1.10687 29 1PY 1.04211 30 1PZ 1.09092 31 10 H 1S 0.83919 32 11 H 1S 0.83724 33 12 C 1S 1.12115 34 1PX 1.03340 35 1PY 1.12289 36 1PZ 1.03414 37 13 H 1S 0.83929 38 14 H 1S 0.84310 39 15 H 1S 0.85110 40 16 H 1S 0.82112 41 17 S 1S 1.85374 42 1PX 1.03445 43 1PY 0.76735 44 1PZ 0.80310 45 1D 0 0.06494 46 1D+1 0.05148 47 1D-1 0.07007 48 1D+2 0.08360 49 1D-2 0.09394 50 18 O 1S 1.88038 51 1PX 1.42611 52 1PY 1.61595 53 1PZ 1.64987 54 19 O 1S 1.88301 55 1PX 1.73974 56 1PY 1.41118 57 1PZ 1.61884 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250138 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.835828 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843489 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047315 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.912111 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.414487 7 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 4.095676 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850335 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.360254 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837237 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.311579 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 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 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839295 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843096 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851095 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.821123 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822677 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.572312 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 H 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.652767 Mulliken charges: 1 1 C -0.250138 2 H 0.164172 3 C 0.156511 4 C -0.047315 5 C 0.087889 6 C -0.414487 7 C -0.095676 8 H 0.149665 9 C -0.360254 10 H 0.160813 11 H 0.162763 12 C -0.311579 13 H 0.160705 14 H 0.156904 15 H 0.148905 16 H 0.178877 17 S 1.177323 18 O -0.572312 19 O -0.652767 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.085966 3 C 0.305416 4 C -0.047315 5 C 0.087889 6 C -0.235610 7 C 0.053989 9 C -0.036677 12 C 0.006030 17 S 1.177323 18 O -0.572312 19 O -0.652767 APT charges: 1 1 C -0.365444 2 H 0.202649 3 C 0.368434 4 C -0.047168 5 C 0.177974 6 C -0.546661 7 C -0.051621 8 H 0.173202 9 C -0.469049 10 H 0.205961 11 H 0.175484 12 C -0.392988 13 H 0.170074 14 H 0.202056 15 H 0.104675 16 H 0.170701 17 S 1.409240 18 O -0.772892 19 O -0.714619 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.162794 3 C 0.473109 4 C -0.047168 5 C 0.177974 6 C -0.375961 7 C 0.121581 9 C -0.087604 12 C -0.020859 17 S 1.409240 18 O -0.772892 19 O -0.714619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7509 Y= 1.5169 Z= -3.4991 Tot= 3.8870 N-N= 3.528293674897D+02 E-N=-6.337311181983D+02 KE=-3.453674408703D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173087 -0.998767 2 O -1.112632 -0.981471 3 O -1.038946 -0.956325 4 O -1.012029 -1.001020 5 O -0.983456 -0.946063 6 O -0.903090 -0.878570 7 O -0.865736 -0.847437 8 O -0.798878 -0.728216 9 O -0.781695 -0.749431 10 O -0.711334 -0.715839 11 O -0.645870 -0.621725 12 O -0.637403 -0.550919 13 O -0.613043 -0.595473 14 O -0.597686 -0.544880 15 O -0.556912 -0.514849 16 O -0.547787 -0.455885 17 O -0.527792 -0.491419 18 O -0.519089 -0.510182 19 O -0.504814 -0.471525 20 O -0.494331 -0.421266 21 O -0.472654 -0.400669 22 O -0.467065 -0.398138 23 O -0.452893 -0.421677 24 O -0.433299 -0.421705 25 O -0.409175 -0.345716 26 O -0.397273 -0.289740 27 O -0.387860 -0.366319 28 O -0.360114 -0.364145 29 O -0.321854 -0.279000 30 V -0.008840 -0.212750 31 V -0.001739 -0.250412 32 V 0.017908 -0.190028 33 V 0.034455 -0.195243 34 V 0.041618 -0.142335 35 V 0.063331 -0.236748 36 V 0.113812 -0.216420 37 V 0.116529 -0.147307 38 V 0.126967 -0.229967 39 V 0.135516 -0.201769 40 V 0.136041 -0.216017 41 V 0.148358 -0.241040 42 V 0.183326 -0.238096 43 V 0.188818 -0.256845 44 V 0.201568 -0.213108 45 V 0.202677 -0.185887 46 V 0.203864 -0.173834 47 V 0.204303 -0.194294 48 V 0.206981 -0.169012 49 V 0.209835 -0.164122 50 V 0.211861 -0.215372 51 V 0.213495 -0.223620 52 V 0.221156 -0.246374 53 V 0.223853 -0.241814 54 V 0.228208 -0.129152 55 V 0.232261 -0.122716 56 V 0.235174 -0.246459 57 V 0.267674 -0.036068 Total kinetic energy from orbitals=-3.453674408703D+01 Exact polarizability: 89.096 -7.376 110.107 -9.767 12.823 79.922 Approx polarizability: 63.196 -7.706 93.009 -9.958 9.870 63.941 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.7951 -0.1740 -0.0237 0.1635 2.0542 2.8158 Low frequencies --- 55.6300 111.1000 177.5411 Diagonal vibrational polarizability: 31.2144172 11.5735926 24.4220535 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 -- 55.6299 111.1000 177.5411 Red. masses -- 4.0838 6.3288 5.3468 Frc consts -- 0.0074 0.0460 0.0993 IR Inten -- 0.3154 4.3146 4.9894 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 2 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 3 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 6 6 -0.04 0.02 -0.01 0.02 0.11 -0.09 -0.01 0.01 -0.02 7 6 -0.03 0.04 0.04 -0.02 0.13 -0.02 0.16 0.00 -0.04 8 1 -0.06 0.06 0.03 -0.03 0.17 -0.02 0.30 -0.02 0.00 9 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 10 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 11 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 12 6 -0.19 0.17 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 13 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 16 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 17 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 19 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 4 5 6 A A A Frequencies -- 226.4144 293.3087 302.7987 Red. masses -- 7.0727 6.4184 3.2799 Frc consts -- 0.2136 0.3253 0.1772 IR Inten -- 14.5652 5.3182 5.5325 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 2 1 0.46 0.13 0.23 0.39 -0.06 0.11 -0.01 0.05 -0.01 3 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.02 0.03 0.01 5 6 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 6 6 -0.11 -0.01 -0.13 0.00 -0.10 0.00 0.00 0.01 0.01 7 6 0.10 0.08 0.02 0.02 -0.12 -0.01 0.13 0.06 0.07 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 6 -0.01 -0.09 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 10 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 11 1 0.05 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 12 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 13 1 0.05 -0.10 0.03 0.04 -0.15 -0.26 0.10 -0.35 -0.25 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 16 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 18 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 19 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 7 8 9 A A A Frequencies -- 345.4308 363.7029 392.4296 Red. masses -- 3.5152 6.8575 2.6566 Frc consts -- 0.2471 0.5345 0.2410 IR Inten -- 0.8894 34.9941 2.5021 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 -0.16 -0.10 -0.10 0.13 0.00 -0.02 2 1 0.13 -0.01 0.07 -0.51 -0.18 -0.22 0.30 0.02 -0.03 3 6 -0.09 -0.06 0.01 -0.05 -0.02 -0.03 0.03 0.08 0.00 4 6 -0.09 -0.07 0.07 -0.11 0.06 0.06 -0.05 0.11 0.10 5 6 -0.07 -0.05 0.06 0.11 0.13 0.11 -0.05 0.08 0.13 6 6 -0.04 -0.04 0.06 0.17 0.01 0.05 -0.06 -0.02 0.06 7 6 0.23 0.00 0.13 0.13 -0.02 -0.02 -0.06 -0.08 -0.05 8 1 0.60 0.06 0.26 0.19 -0.02 0.01 -0.18 -0.18 -0.10 9 6 0.05 -0.08 -0.09 0.03 0.19 0.07 0.14 0.04 -0.08 10 1 0.19 0.03 -0.14 0.01 0.11 0.15 0.38 0.22 -0.13 11 1 0.06 -0.24 -0.19 -0.06 0.32 0.00 0.13 -0.20 -0.27 12 6 -0.09 0.10 0.10 -0.10 -0.02 0.07 -0.10 -0.12 0.00 13 1 -0.20 0.18 0.20 0.00 -0.10 0.14 0.10 -0.27 -0.14 14 1 0.02 0.21 0.05 -0.17 -0.01 0.03 -0.35 -0.25 0.01 15 1 -0.09 -0.07 0.02 0.11 0.05 -0.03 0.09 0.14 -0.04 16 1 -0.11 -0.06 0.04 0.03 -0.06 0.04 -0.13 -0.10 0.09 17 16 0.01 0.03 -0.05 0.19 0.01 -0.10 -0.02 -0.02 -0.03 18 8 0.04 0.10 -0.13 -0.17 -0.26 0.04 0.02 0.01 0.00 19 8 -0.04 0.02 -0.07 -0.19 0.07 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.3394 470.6767 512.0590 Red. masses -- 3.3280 2.9832 3.6220 Frc consts -- 0.3889 0.3894 0.5596 IR Inten -- 12.2669 7.9788 10.0512 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.11 0.17 0.02 -0.08 0.08 0.03 2 1 -0.10 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 3 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 6 6 0.02 0.00 -0.09 -0.01 0.05 0.05 0.04 -0.10 0.14 7 6 0.09 0.03 -0.02 -0.12 0.05 0.02 0.00 -0.05 0.22 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 10 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 11 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.27 0.13 -0.45 12 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 13 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 14 1 -0.23 0.23 -0.39 -0.19 0.26 -0.36 0.02 0.01 -0.14 15 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 16 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 17 16 -0.14 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 8 -0.06 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 19 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.02 13 14 15 A A A Frequencies -- 561.9417 614.5863 618.2946 Red. masses -- 2.7340 1.8439 1.2956 Frc consts -- 0.5087 0.4104 0.2918 IR Inten -- 9.0419 6.3636 5.1559 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.08 0.11 0.00 0.03 -0.07 -0.02 -0.06 0.02 2 1 0.32 -0.02 0.19 -0.08 0.04 0.01 -0.11 -0.07 0.03 3 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 0.02 -0.03 0.03 4 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 -0.04 0.03 -0.04 5 6 0.15 0.05 0.00 0.00 -0.05 0.06 -0.03 0.03 -0.05 6 6 0.14 -0.06 -0.07 -0.04 0.10 0.02 -0.02 0.00 -0.04 7 6 -0.06 -0.06 0.00 0.04 0.09 -0.10 0.02 0.00 -0.02 8 1 -0.24 0.02 -0.05 0.12 0.05 -0.08 0.02 0.05 -0.01 9 6 0.06 0.12 0.03 -0.03 -0.03 0.00 0.00 0.00 0.00 10 1 0.16 -0.16 0.39 0.28 -0.29 0.45 0.08 -0.06 0.10 11 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 -0.03 0.02 -0.05 12 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 -0.01 0.00 0.01 13 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 0.34 -0.32 0.54 14 1 0.12 0.07 0.07 -0.03 -0.01 0.01 -0.34 0.29 -0.47 15 1 -0.13 -0.06 0.07 0.00 -0.02 -0.12 0.05 -0.04 0.05 16 1 0.14 -0.04 -0.08 -0.05 0.10 0.00 -0.01 -0.02 -0.02 17 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.01 0.01 18 8 -0.02 0.05 -0.09 0.03 0.02 0.07 0.06 0.01 0.03 19 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.5890 697.6762 751.2908 Red. masses -- 6.4208 3.5338 4.8047 Frc consts -- 1.5043 1.0134 1.5978 IR Inten -- 59.5770 47.2690 3.1122 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.02 0.06 0.05 -0.03 0.03 0.05 -0.02 2 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 0.13 0.05 -0.06 3 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 -0.04 0.02 -0.01 4 6 -0.09 -0.06 -0.05 -0.10 -0.03 -0.08 0.21 -0.17 0.27 5 6 0.00 0.02 -0.07 0.03 -0.02 -0.01 -0.18 0.17 -0.28 6 6 0.07 0.04 0.06 0.15 0.10 0.28 0.05 0.01 0.14 7 6 -0.02 0.02 -0.05 0.04 0.03 0.00 -0.01 -0.04 0.06 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 -0.25 -0.22 -0.05 9 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.02 0.00 0.02 10 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 0.21 -0.19 0.34 11 1 0.16 -0.04 0.33 0.14 -0.01 0.32 0.03 0.02 0.06 12 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 0.02 0.01 -0.04 13 1 -0.11 0.03 0.23 -0.07 -0.02 0.18 0.02 0.01 -0.02 14 1 0.05 0.10 -0.01 0.04 0.03 0.02 -0.20 0.23 -0.37 15 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 -0.08 0.05 -0.06 16 1 0.04 0.06 0.00 0.30 0.07 0.34 0.16 -0.04 0.23 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 0.01 0.00 -0.02 18 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 -0.10 -0.03 -0.07 19 8 0.00 -0.09 0.03 0.01 0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.2358 837.6148 864.3174 Red. masses -- 2.3174 3.9156 1.8672 Frc consts -- 0.9209 1.6186 0.8218 IR Inten -- 14.0550 3.1122 15.0889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 2 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 3 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 6 6 -0.07 0.08 0.14 -0.03 -0.14 -0.06 0.09 0.04 0.03 7 6 -0.07 -0.01 -0.07 -0.13 -0.09 0.18 -0.05 0.00 -0.06 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 10 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 11 1 0.04 -0.03 -0.01 0.09 0.24 0.14 -0.01 0.13 0.12 12 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 13 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 16 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 19 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0843 948.8496 966.8062 Red. masses -- 1.7881 1.5853 1.5880 Frc consts -- 0.9153 0.8409 0.8746 IR Inten -- 7.2785 9.8229 3.2268 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 2 1 -0.13 -0.09 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 3 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 0.02 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.08 0.05 0.03 -0.12 0.02 0.05 0.06 -0.02 -0.01 7 6 -0.01 -0.02 -0.04 -0.03 -0.03 0.01 -0.14 -0.02 -0.05 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.22 9 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 10 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 11 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 12 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 13 1 -0.41 0.20 0.38 0.20 -0.09 -0.19 0.02 -0.01 -0.03 14 1 0.47 0.26 -0.15 -0.21 -0.12 0.07 -0.06 -0.02 0.01 15 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 16 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 1029.5994 1035.5846 1042.0356 Red. masses -- 1.3860 3.1793 1.4098 Frc consts -- 0.8656 2.0089 0.9020 IR Inten -- 14.7437 69.7906 130.5589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 0.01 -0.01 2 1 0.01 0.02 0.04 0.09 0.11 0.44 -0.01 -0.01 -0.11 3 6 0.03 -0.01 0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 4 6 0.01 0.00 0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.03 -0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 6 6 -0.01 -0.01 -0.01 0.04 -0.06 0.01 -0.01 0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 0.00 -0.01 8 1 -0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 6 0.09 -0.07 0.12 0.01 -0.01 -0.03 0.02 -0.02 0.04 10 1 -0.34 0.28 -0.50 -0.08 -0.11 0.03 -0.08 0.11 -0.15 11 1 -0.34 0.30 -0.49 0.04 0.05 0.09 -0.10 0.07 -0.16 12 6 -0.02 0.02 -0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 13 1 0.08 -0.08 0.15 -0.32 0.20 -0.05 -0.28 0.27 -0.52 14 1 0.10 -0.07 0.12 0.00 0.26 -0.32 -0.37 0.26 -0.45 15 1 0.03 0.01 0.00 0.45 0.13 0.00 -0.09 -0.10 0.10 16 1 0.05 -0.04 0.06 -0.15 -0.06 -0.09 0.05 -0.03 0.06 17 16 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 8 -0.02 0.01 -0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 19 8 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8720 1073.9906 1091.9322 Red. masses -- 2.0630 2.3444 1.9642 Frc consts -- 1.3680 1.5932 1.3798 IR Inten -- 9.4556 138.4525 118.7063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.10 -0.01 -0.03 0.08 0.01 -0.04 -0.01 2 1 0.00 0.13 -0.01 -0.14 0.02 0.32 0.11 -0.06 -0.20 3 6 -0.01 -0.02 0.15 -0.01 0.01 -0.12 0.03 -0.02 0.02 4 6 0.00 -0.02 0.00 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.01 0.00 0.01 -0.03 0.01 0.03 0.00 0.00 -0.03 6 6 -0.01 -0.09 -0.03 -0.02 -0.06 -0.02 0.06 0.06 0.04 7 6 0.03 0.04 -0.09 0.01 0.04 0.01 -0.03 -0.04 0.03 8 1 0.08 -0.28 -0.13 -0.16 0.39 0.03 0.11 -0.17 0.04 9 6 0.00 0.01 -0.01 0.03 -0.01 -0.02 -0.01 -0.01 0.03 10 1 0.02 -0.02 0.04 -0.10 -0.09 0.00 0.00 0.08 -0.08 11 1 0.03 0.00 0.04 0.00 0.13 0.05 -0.05 -0.06 -0.09 12 6 -0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 13 1 0.10 -0.07 0.06 -0.11 0.07 0.01 0.02 -0.01 -0.03 14 1 -0.01 -0.08 0.10 0.10 0.08 -0.08 -0.05 -0.01 -0.01 15 1 -0.03 -0.44 0.61 0.10 0.26 -0.33 0.11 0.02 0.03 16 1 0.05 -0.35 0.27 0.23 -0.34 0.42 -0.45 0.44 -0.64 17 16 0.00 0.05 -0.02 0.00 0.09 -0.06 -0.01 0.09 -0.04 18 8 -0.03 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.01 19 8 0.00 -0.10 0.05 -0.01 -0.17 0.10 0.00 -0.15 0.09 31 32 33 A A A Frequencies -- 1118.4540 1145.9643 1195.5876 Red. masses -- 1.7381 1.1671 1.4454 Frc consts -- 1.2810 0.9030 1.2173 IR Inten -- 51.9471 3.5968 5.5361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 2 1 0.17 -0.10 -0.40 0.22 -0.09 -0.51 0.01 -0.01 -0.08 3 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.11 -0.04 5 6 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 6 6 -0.14 0.10 -0.06 0.05 0.03 0.01 -0.03 0.00 0.04 7 6 0.02 -0.06 0.08 -0.01 -0.01 0.00 0.00 0.02 0.00 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 10 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.14 0.14 -0.01 11 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 13 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.11 -0.06 -0.12 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.14 -0.08 0.05 15 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.72 0.29 0.07 16 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.30 0.17 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.03 0.01 19 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 -0.01 34 35 36 A A A Frequencies -- 1198.5867 1225.5893 1258.1916 Red. masses -- 1.5150 2.2701 1.8253 Frc consts -- 1.2824 2.0090 1.7024 IR Inten -- 20.8941 13.9881 41.8450 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 2 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.03 -0.02 3 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 4 6 0.03 0.07 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.05 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 6 6 0.02 0.00 0.00 -0.05 0.01 0.03 0.08 0.18 -0.13 7 6 0.00 -0.03 0.00 0.01 -0.02 -0.01 -0.02 -0.04 0.07 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 10 1 -0.08 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 11 1 0.00 0.05 0.03 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 12 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 13 1 -0.03 0.02 0.02 -0.10 0.05 0.06 -0.02 0.01 0.01 14 1 0.15 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.04 -0.01 15 1 0.59 -0.30 0.58 -0.33 -0.44 0.35 0.01 -0.05 0.01 16 1 0.14 0.23 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 19 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1311.4063 1312.7788 1330.5121 Red. masses -- 2.2549 2.4360 1.1578 Frc consts -- 2.2849 2.4735 1.2076 IR Inten -- 16.4370 0.2747 18.2219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.18 0.00 -0.01 0.02 0.00 0.01 -0.01 2 1 0.22 -0.13 -0.59 0.05 -0.05 -0.20 -0.01 0.00 0.00 3 6 0.03 0.01 -0.09 -0.02 -0.08 -0.03 -0.02 -0.02 0.01 4 6 0.00 -0.01 0.00 0.06 0.20 0.08 0.04 0.02 -0.01 5 6 -0.03 0.00 0.02 0.18 -0.03 -0.14 -0.04 -0.03 0.01 6 6 0.01 -0.13 0.02 -0.09 -0.04 0.08 0.03 0.03 -0.02 7 6 -0.02 0.20 -0.07 0.00 0.04 -0.01 0.00 -0.01 0.01 8 1 0.18 -0.60 -0.12 -0.04 0.10 0.00 0.01 -0.03 0.00 9 6 0.01 -0.01 -0.01 -0.02 0.01 0.02 -0.02 -0.05 -0.01 10 1 0.09 0.06 -0.03 -0.14 -0.11 0.03 0.39 0.27 -0.10 11 1 0.00 0.16 0.10 0.03 -0.42 -0.26 -0.05 0.43 0.28 12 6 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.04 0.00 -0.03 13 1 0.02 -0.02 -0.03 -0.37 0.26 0.41 -0.28 0.23 0.33 14 1 0.04 0.02 -0.01 -0.24 -0.17 0.06 -0.38 -0.29 0.08 15 1 0.04 -0.01 -0.03 -0.14 -0.15 0.02 0.06 0.04 -0.02 16 1 0.09 0.03 -0.07 -0.16 -0.07 0.04 -0.05 -0.07 0.04 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.7495 1736.7225 1791.1559 Red. masses -- 1.4480 8.5751 9.7403 Frc consts -- 1.5565 15.2387 18.4114 IR Inten -- 40.2116 6.4447 6.5159 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.21 0.37 0.40 0.00 0.01 0.00 2 1 0.00 0.00 0.00 -0.03 0.30 -0.12 0.00 0.01 0.00 3 6 0.01 -0.02 -0.01 0.02 -0.03 -0.02 0.02 0.00 -0.01 4 6 -0.01 0.09 0.07 0.00 0.01 0.00 -0.25 -0.07 0.13 5 6 0.07 -0.06 -0.08 0.00 -0.01 -0.01 0.29 0.54 0.12 6 6 -0.01 0.02 0.01 -0.02 0.03 0.03 -0.04 -0.03 0.01 7 6 0.00 -0.01 0.01 0.21 -0.44 -0.33 0.00 -0.02 0.00 8 1 -0.02 0.04 0.01 0.06 0.11 -0.29 0.00 0.01 0.01 9 6 -0.05 -0.06 0.00 0.00 0.01 0.00 -0.23 -0.44 -0.11 10 1 0.44 0.30 -0.12 0.00 0.01 0.00 0.11 -0.18 -0.18 11 1 -0.05 0.32 0.22 0.00 -0.01 0.00 -0.23 -0.07 0.12 12 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 13 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.12 0.01 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 1 -0.13 -0.10 0.03 0.02 0.16 -0.15 -0.02 -0.04 -0.01 16 1 -0.14 -0.11 0.06 0.03 0.16 -0.17 0.09 0.06 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 0.01 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 -- 1803.3890 2705.2663 2720.0925 Red. masses -- 9.9230 1.0676 1.0704 Frc consts -- 19.0140 4.6033 4.6662 IR Inten -- 0.5157 55.6847 40.5961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 0.02 0.00 3 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 4 6 0.53 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 0.29 0.11 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.03 -0.05 -0.04 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 6 -0.09 -0.20 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 10 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.13 11 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.15 0.06 -0.07 12 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 13 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 14 1 -0.10 0.18 0.18 0.03 -0.06 -0.06 0.01 -0.01 -0.01 15 1 0.09 0.04 -0.03 -0.33 0.70 0.62 0.01 -0.03 -0.03 16 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 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 -- 2723.6610 2729.3765 2757.9474 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7991 4.8054 IR Inten -- 78.4308 75.6765 100.2903 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 0.01 -0.03 0.00 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.44 -0.09 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 -0.06 8 1 0.00 0.00 -0.01 -0.01 -0.01 0.04 -0.25 -0.14 0.83 9 6 0.01 0.00 -0.01 -0.06 0.02 0.05 0.00 0.00 0.00 10 1 -0.03 0.07 0.06 0.20 -0.45 -0.40 0.00 0.00 0.00 11 1 -0.11 -0.04 0.05 0.60 0.24 -0.27 -0.02 -0.01 0.01 12 6 -0.02 -0.08 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 13 1 0.47 0.54 0.01 0.08 0.09 0.00 0.00 0.00 0.00 14 1 -0.25 0.43 0.43 -0.05 0.08 0.08 0.00 0.00 0.00 15 1 -0.03 0.07 0.06 -0.01 0.02 0.01 0.00 0.01 0.01 16 1 -0.03 0.06 0.06 0.10 -0.18 -0.18 -0.03 0.06 0.06 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 -- 2773.1629 2781.0238 2789.7556 Red. masses -- 1.0819 1.0555 1.0549 Frc consts -- 4.9021 4.8095 4.8372 IR Inten -- 157.5036 169.1749 124.3992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.01 0.00 0.01 0.00 0.00 0.01 0.00 2 1 -0.13 0.85 -0.18 0.01 -0.07 0.01 0.01 -0.07 0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 0.07 -0.42 -0.01 -0.01 0.03 -0.02 -0.01 0.05 9 6 0.00 0.00 0.00 0.01 0.03 0.01 -0.02 -0.05 -0.01 10 1 -0.01 0.02 0.02 0.12 -0.22 -0.21 -0.24 0.44 0.42 11 1 0.03 0.01 -0.02 -0.25 -0.09 0.12 0.52 0.18 -0.25 12 6 -0.01 0.00 0.00 -0.05 0.00 0.03 -0.02 0.00 0.02 13 1 0.05 0.06 0.00 0.37 0.48 0.04 0.19 0.24 0.02 14 1 0.02 -0.05 -0.05 0.21 -0.46 -0.42 0.10 -0.22 -0.20 15 1 -0.02 0.04 0.04 0.01 -0.02 -0.02 0.01 -0.01 -0.01 16 1 0.02 -0.04 -0.04 0.00 -0.01 -0.01 -0.02 0.03 0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 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 -- 1330.275291611.104871861.23826 X 0.99509 0.07557 -0.06388 Y -0.07221 0.99596 0.05336 Z 0.06765 -0.04848 0.99653 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06511 0.05376 0.04654 Rotational constants (GHZ): 1.35667 1.12019 0.96965 Zero-point vibrational energy 353108.3 (Joules/Mol) 84.39492 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.04 159.85 255.44 325.76 422.01 (Kelvin) 435.66 497.00 523.29 564.62 640.74 677.20 736.74 808.51 884.25 889.59 907.28 1003.80 1080.94 1181.57 1205.14 1243.56 1341.06 1365.18 1391.02 1481.36 1489.97 1499.25 1526.36 1545.23 1571.04 1609.20 1648.78 1720.18 1724.50 1763.35 1810.25 1886.82 1888.79 1914.31 1943.42 2498.75 2577.07 2594.67 3892.27 3913.60 3918.74 3926.96 3968.07 3989.96 4001.27 4013.83 Zero-point correction= 0.134492 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145030 Thermal correction to Gibbs Free Energy= 0.099661 Sum of electronic and zero-point Energies= 0.102133 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112671 Sum of electronic and thermal Free Energies= 0.067303 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.415 37.976 95.486 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.014 24.453 Vibration 1 0.596 1.975 4.607 Vibration 2 0.607 1.940 3.250 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.401 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.629 Vibration 13 0.918 1.114 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.144253D-45 -45.840876 -105.552517 Total V=0 0.104944D+17 16.020957 36.889617 Vib (Bot) 0.235684D-59 -59.627670 -137.297783 Vib (Bot) 1 0.371390D+01 0.569831 1.312083 Vib (Bot) 2 0.184306D+01 0.265539 0.611426 Vib (Bot) 3 0.113225D+01 0.053941 0.124203 Vib (Bot) 4 0.871258D+00 -0.059853 -0.137817 Vib (Bot) 5 0.650805D+00 -0.186549 -0.429545 Vib (Bot) 6 0.627071D+00 -0.202684 -0.466696 Vib (Bot) 7 0.535691D+00 -0.271086 -0.624198 Vib (Bot) 8 0.502710D+00 -0.298682 -0.687741 Vib (Bot) 9 0.456689D+00 -0.340379 -0.783752 Vib (Bot) 10 0.386524D+00 -0.412824 -0.950562 Vib (Bot) 11 0.358161D+00 -0.445922 -1.026772 Vib (Bot) 12 0.317514D+00 -0.498237 -1.147233 Vib (Bot) 13 0.276058D+00 -0.559000 -1.287145 Vib (Bot) 14 0.239308D+00 -0.621042 -1.430003 Vib (Bot) 15 0.236948D+00 -0.625346 -1.439913 Vib (V=0) 0.171460D+03 2.234163 5.144350 Vib (V=0) 1 0.424741D+01 0.628124 1.446309 Vib (V=0) 2 0.240968D+01 0.381959 0.879492 Vib (V=0) 3 0.173773D+01 0.239983 0.552581 Vib (V=0) 4 0.150453D+01 0.177402 0.408484 Vib (V=0) 5 0.132070D+01 0.120804 0.278161 Vib (V=0) 6 0.130201D+01 0.114614 0.263908 Vib (V=0) 7 0.123278D+01 0.090885 0.209271 Vib (V=0) 8 0.120903D+01 0.082436 0.189815 Vib (V=0) 9 0.117717D+01 0.070841 0.163117 Vib (V=0) 10 0.113198D+01 0.053839 0.123970 Vib (V=0) 11 0.111504D+01 0.047292 0.108894 Vib (V=0) 12 0.109230D+01 0.038341 0.088282 Vib (V=0) 13 0.107115D+01 0.029849 0.068729 Vib (V=0) 14 0.105432D+01 0.022972 0.052894 Vib (V=0) 15 0.105330D+01 0.022553 0.051931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714957D+06 5.854280 13.479978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105508 -0.000002289 0.000002219 2 1 -0.000029131 0.000009375 0.000008254 3 6 -0.000102041 -0.000011306 -0.000033712 4 6 0.000082621 -0.000056036 0.000025452 5 6 -0.000092031 0.000135266 0.000014884 6 6 -0.000054050 -0.000110164 -0.000182987 7 6 -0.000021898 0.000070971 0.000044892 8 1 -0.000008801 -0.000015119 -0.000019746 9 6 0.000067257 -0.000025513 0.000032111 10 1 0.000000385 -0.000002517 -0.000010731 11 1 0.000001033 0.000007637 -0.000014721 12 6 -0.000038015 -0.000002070 0.000048647 13 1 0.000006496 -0.000002472 -0.000020174 14 1 0.000005981 -0.000008085 -0.000016580 15 1 0.000013637 -0.000033387 -0.000019870 16 1 -0.000002645 0.000032288 0.000020443 17 16 0.000065407 -0.000071110 0.000124172 18 8 0.000003292 0.000073394 0.000024858 19 8 -0.000003007 0.000011137 -0.000027413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182987 RMS 0.000053682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101034 RMS 0.000021116 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 --- 0.00221 0.00816 0.01021 0.01126 0.01404 Eigenvalues --- 0.01798 0.01974 0.02048 0.02262 0.02898 Eigenvalues --- 0.03543 0.03770 0.04356 0.04505 0.04720 Eigenvalues --- 0.04993 0.05851 0.08105 0.08485 0.08535 Eigenvalues --- 0.08723 0.09475 0.09652 0.09929 0.10486 Eigenvalues --- 0.10645 0.10688 0.13703 0.14172 0.15032 Eigenvalues --- 0.15530 0.16517 0.19990 0.25056 0.25897 Eigenvalues --- 0.26102 0.26826 0.26916 0.27070 0.27920 Eigenvalues --- 0.28081 0.28517 0.30252 0.32425 0.34495 Eigenvalues --- 0.36376 0.43384 0.48698 0.64623 0.77313 Eigenvalues --- 0.78135 Angle between quadratic step and forces= 72.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00185123 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03974 0.00003 0.00000 0.00014 0.00014 2.03988 R2 2.86198 -0.00004 0.00000 -0.00009 -0.00009 2.86189 R3 2.53734 -0.00004 0.00000 -0.00009 -0.00009 2.53725 R4 2.88481 0.00003 0.00000 0.00023 0.00023 2.88504 R5 2.09471 -0.00003 0.00000 -0.00012 -0.00012 2.09459 R6 2.72923 -0.00004 0.00000 -0.00031 -0.00031 2.72892 R7 2.80531 -0.00007 0.00000 -0.00030 -0.00030 2.80502 R8 2.51964 -0.00002 0.00000 -0.00002 -0.00002 2.51962 R9 2.85292 0.00006 0.00000 0.00038 0.00038 2.85330 R10 2.52324 0.00007 0.00000 0.00011 0.00011 2.52336 R11 2.82092 0.00001 0.00000 0.00017 0.00017 2.82109 R12 2.08727 -0.00003 0.00000 -0.00008 -0.00008 2.08719 R13 3.55222 -0.00010 0.00000 -0.00106 -0.00106 3.55116 R14 2.04664 0.00001 0.00000 0.00002 0.00002 2.04666 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04293 -0.00001 0.00000 -0.00004 -0.00004 2.04289 R19 3.21597 0.00005 0.00000 0.00060 0.00060 3.21656 R20 2.75123 0.00001 0.00000 0.00002 0.00002 2.75125 A1 2.07743 -0.00001 0.00000 -0.00006 -0.00006 2.07737 A2 2.19878 0.00000 0.00000 0.00002 0.00002 2.19880 A3 2.00665 0.00002 0.00000 0.00005 0.00005 2.00670 A4 1.89879 -0.00002 0.00000 -0.00070 -0.00070 1.89809 A5 2.00199 0.00000 0.00000 0.00017 0.00017 2.00216 A6 1.86332 0.00001 0.00000 0.00057 0.00057 1.86389 A7 1.99527 0.00001 0.00000 0.00014 0.00014 1.99541 A8 1.89120 0.00000 0.00000 0.00013 0.00013 1.89132 A9 1.96116 0.00000 0.00000 -0.00011 -0.00011 1.96106 A10 2.13036 -0.00002 0.00000 -0.00011 -0.00011 2.13025 A11 2.19165 0.00002 0.00000 0.00022 0.00022 2.19187 A12 1.96085 0.00001 0.00000 0.00019 0.00019 1.96104 A13 2.18216 0.00001 0.00000 0.00010 0.00010 2.18226 A14 2.14012 -0.00002 0.00000 -0.00030 -0.00030 2.13983 A15 1.92264 -0.00003 0.00000 -0.00006 -0.00006 1.92258 A16 1.97279 0.00000 0.00000 -0.00034 -0.00034 1.97246 A17 1.81543 0.00000 0.00000 -0.00003 -0.00003 1.81540 A18 1.98947 0.00001 0.00000 -0.00013 -0.00013 1.98935 A19 1.82947 0.00002 0.00000 0.00003 0.00003 1.82951 A20 1.92041 0.00000 0.00000 0.00057 0.00057 1.92098 A21 2.02635 0.00000 0.00000 0.00004 0.00004 2.02638 A22 2.18544 0.00001 0.00000 0.00010 0.00010 2.18553 A23 2.07138 -0.00001 0.00000 -0.00013 -0.00013 2.07125 A24 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A25 2.15418 -0.00001 0.00000 -0.00010 -0.00010 2.15408 A26 1.97149 0.00001 0.00000 0.00010 0.00010 1.97159 A27 2.15358 0.00000 0.00000 -0.00004 -0.00004 2.15355 A28 2.15656 0.00000 0.00000 -0.00003 -0.00003 2.15653 A29 1.97299 0.00001 0.00000 0.00006 0.00006 1.97305 A30 1.69174 0.00001 0.00000 -0.00002 -0.00003 1.69172 A31 1.86802 0.00003 0.00000 0.00060 0.00060 1.86861 A32 1.94302 -0.00001 0.00000 -0.00060 -0.00060 1.94242 A33 2.03436 -0.00001 0.00000 0.00009 0.00009 2.03446 A34 3.86530 0.00001 0.00000 0.00075 0.00075 3.86605 A35 1.98636 0.00000 0.00000 0.00018 0.00018 1.98654 D1 2.23948 0.00000 0.00000 -0.00067 -0.00067 2.23882 D2 -0.01987 0.00000 0.00000 -0.00039 -0.00039 -0.02025 D3 -2.00622 0.00000 0.00000 -0.00057 -0.00057 -2.00680 D4 -0.92758 -0.00001 0.00000 -0.00064 -0.00064 -0.92822 D5 3.09625 -0.00002 0.00000 -0.00036 -0.00036 3.09589 D6 1.10989 -0.00002 0.00000 -0.00054 -0.00054 1.10935 D7 -3.13268 -0.00002 0.00000 -0.00010 -0.00010 -3.13278 D8 0.00153 0.00000 0.00000 0.00048 0.00048 0.00201 D9 0.03644 0.00000 0.00000 -0.00014 -0.00014 0.03630 D10 -3.11254 0.00001 0.00000 0.00045 0.00045 -3.11209 D11 0.87798 0.00001 0.00000 0.00192 0.00192 0.87990 D12 -2.26707 0.00001 0.00000 0.00234 0.00234 -2.26472 D13 3.14104 0.00001 0.00000 0.00166 0.00166 -3.14049 D14 -0.00401 0.00000 0.00000 0.00208 0.00208 -0.00193 D15 -1.14158 0.00001 0.00000 0.00154 0.00154 -1.14004 D16 1.99655 0.00000 0.00000 0.00197 0.00197 1.99852 D17 -1.04430 0.00001 0.00000 0.00150 0.00150 -1.04280 D18 0.99821 0.00000 0.00000 0.00105 0.00105 0.99926 D19 -0.00003 0.00000 0.00000 -0.00223 -0.00223 -0.00226 D20 3.13095 -0.00001 0.00000 -0.00298 -0.00298 3.12798 D21 -3.13803 0.00000 0.00000 -0.00267 -0.00267 -3.14070 D22 -0.00704 0.00000 0.00000 -0.00342 -0.00342 -0.01046 D23 -3.13637 0.00002 0.00000 0.00002 0.00002 -3.13635 D24 -0.00742 -0.00001 0.00000 -0.00066 -0.00066 -0.00808 D25 0.00130 0.00002 0.00000 0.00050 0.00050 0.00180 D26 3.13024 -0.00002 0.00000 -0.00017 -0.00017 3.13007 D27 -0.87430 0.00000 0.00000 0.00148 0.00148 -0.87282 D28 -3.12237 0.00001 0.00000 0.00197 0.00197 -3.12040 D29 1.07820 0.00001 0.00000 0.00148 0.00148 1.07968 D30 2.27761 0.00000 0.00000 0.00220 0.00220 2.27981 D31 0.02953 0.00001 0.00000 0.00270 0.00270 0.03223 D32 -2.05308 0.00001 0.00000 0.00220 0.00220 -2.05088 D33 -3.13223 0.00001 0.00000 0.00045 0.00045 -3.13177 D34 -0.00916 -0.00001 0.00000 -0.00001 -0.00001 -0.00917 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 16:05:36 2018.