Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7416. 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=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optim isation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.66298 2.30801 0.312 C -2.29018 2.30801 0.312 C -1.56824 3.53313 0.312 C -2.28611 4.757 0.31237 C -3.70753 4.72763 0.31253 C -4.37903 3.52965 0.31224 H -4.22371 1.36167 0.31192 H -1.72539 1.36369 0.31178 H -4.25477 5.68208 0.31261 H -5.47867 3.50329 0.31234 O 0.52551 4.7599 0.31176 O 0.53842 7.21206 0.30727 S -0.1905 5.98179 0.31222 C -0.14652 3.56268 0.31174 H 0.91638 3.511 0.20004 H -0.54189 2.57467 0.42319 C -1.56336 5.98173 0.31249 H -1.8548 6.52671 -0.56099 H -1.85124 6.52804 1.18631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,14) 1.422 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,17) 1.4221 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,13) 1.4162 estimate D2E/DX2 ! ! R14 R(11,14) 1.3729 estimate D2E/DX2 ! ! R15 R(12,13) 1.43 estimate D2E/DX2 ! ! R16 R(13,17) 1.3729 estimate D2E/DX2 ! ! R17 R(14,15) 1.07 estimate D2E/DX2 ! ! R18 R(14,16) 1.07 estimate D2E/DX2 ! ! R19 R(17,18) 1.07 estimate D2E/DX2 ! ! R20 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,17) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,17) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(13,11,14) 120.3239 estimate D2E/DX2 ! ! A20 A(11,13,12) 118.9838 estimate D2E/DX2 ! ! A21 A(11,13,17) 120.3669 estimate D2E/DX2 ! ! A22 A(12,13,17) 120.6489 estimate D2E/DX2 ! ! A23 A(3,14,11) 120.4968 estimate D2E/DX2 ! ! A24 A(3,14,16) 67.1305 estimate D2E/DX2 ! ! A25 A(11,14,15) 63.6335 estimate D2E/DX2 ! ! A26 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! A27 A(4,17,13) 120.5491 estimate D2E/DX2 ! ! A28 A(4,17,18) 107.4665 estimate D2E/DX2 ! ! A29 A(4,17,19) 107.6407 estimate D2E/DX2 ! ! A30 A(13,17,18) 105.7943 estimate D2E/DX2 ! ! A31 A(13,17,19) 105.6156 estimate D2E/DX2 ! ! A32 A(18,17,19) 109.4712 estimate D2E/DX2 ! ! A33 L(3,14,15,16,-1) 176.6018 estimate D2E/DX2 ! ! A34 L(11,14,16,15,-1) 173.1047 estimate D2E/DX2 ! ! A35 L(3,14,15,16,-2) 173.2187 estimate D2E/DX2 ! ! A36 L(11,14,16,15,-2) 172.7746 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,14) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,17) 179.9947 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(14,3,4,17) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,14,11) -179.9995 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -6.493 estimate D2E/DX2 ! ! D19 D(4,3,14,11) -0.0042 estimate D2E/DX2 ! ! D20 D(4,3,14,16) 173.5024 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D23 D(17,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(17,4,5,9) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,17,13) 0.0014 estimate D2E/DX2 ! ! D26 D(3,4,17,18) 121.1354 estimate D2E/DX2 ! ! D27 D(3,4,17,19) -121.0411 estimate D2E/DX2 ! ! D28 D(5,4,17,13) -179.9942 estimate D2E/DX2 ! ! D29 D(5,4,17,18) -58.8602 estimate D2E/DX2 ! ! D30 D(5,4,17,19) 58.9632 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D32 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D33 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D34 D(9,5,6,10) -0.0156 estimate D2E/DX2 ! ! D35 D(14,11,13,12) -179.7731 estimate D2E/DX2 ! ! D36 D(14,11,13,17) -0.0078 estimate D2E/DX2 ! ! D37 D(13,11,14,3) 0.0084 estimate D2E/DX2 ! ! D38 D(13,11,14,15) 173.3299 estimate D2E/DX2 ! ! D39 D(11,13,17,4) 0.0027 estimate D2E/DX2 ! ! D40 D(11,13,17,18) -121.945 estimate D2E/DX2 ! ! D41 D(11,13,17,19) 122.0309 estimate D2E/DX2 ! ! D42 D(12,13,17,4) 179.7641 estimate D2E/DX2 ! ! D43 D(12,13,17,18) 57.8164 estimate D2E/DX2 ! ! D44 D(12,13,17,19) -58.2077 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 110 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.662983 2.308013 0.312004 2 6 0 -2.290182 2.308013 0.312004 3 6 0 -1.568244 3.533134 0.312004 4 6 0 -2.286114 4.757000 0.312374 5 6 0 -3.707530 4.727627 0.312528 6 6 0 -4.379035 3.529652 0.312238 7 1 0 -4.223714 1.361667 0.311924 8 1 0 -1.725393 1.363691 0.311776 9 1 0 -4.254771 5.682083 0.312610 10 1 0 -5.478672 3.503285 0.312340 11 8 0 0.525509 4.759902 0.311757 12 8 0 0.538416 7.212065 0.307266 13 16 0 -0.190503 5.981794 0.312216 14 6 0 -0.146517 3.562677 0.311741 15 1 0 0.916381 3.510997 0.200042 16 1 0 -0.541893 2.574671 0.423192 17 6 0 -1.563364 5.981726 0.312489 18 1 0 -1.854802 6.526706 -0.560988 19 1 0 -1.851241 6.528042 1.186311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 O 4.853373 3.733614 2.426677 2.811625 4.233162 12 O 6.457670 5.661335 4.239407 3.742370 4.919402 13 S 5.055174 4.231468 2.809645 2.427284 3.733954 14 C 3.733593 2.483844 1.422034 2.450364 3.746722 15 H 4.736062 3.426624 2.487245 3.438185 4.782614 16 H 3.134433 1.772000 1.408691 2.795917 3.829977 17 C 4.231379 3.744921 2.448597 1.422083 2.483991 18 H 4.672151 4.330016 3.131406 2.020061 2.726227 19 H 4.674983 4.331943 3.132726 2.022244 2.729615 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 O 5.056488 5.839788 4.074409 4.868418 6.134271 12 O 6.143412 7.543544 6.271230 5.031452 7.068268 13 S 4.853535 6.132892 4.866494 4.075304 5.840183 14 C 4.232647 4.633355 2.707100 4.622730 5.332486 15 H 5.296637 5.572496 3.406227 5.609554 6.396044 16 H 3.955750 3.878088 1.696926 4.842902 5.024580 17 C 3.733721 5.331267 4.620877 2.708036 4.633822 18 H 4.014549 5.749030 5.237860 2.690058 4.799605 19 H 4.017970 5.751922 5.239387 2.693688 4.803252 11 12 13 14 15 11 O 0.000000 12 O 2.452201 0.000000 13 S 1.416225 1.430004 0.000000 14 C 1.372941 3.713110 2.419517 0.000000 15 H 1.313402 3.721862 2.709726 1.070000 0.000000 16 H 2.434543 4.762975 3.426993 1.070000 1.747303 17 C 2.419968 2.435413 1.372861 2.803436 3.502325 18 H 3.090171 2.636489 1.956861 3.530632 4.165708 19 H 3.088707 2.636488 1.954605 3.530489 4.211297 16 17 18 19 16 H 0.000000 17 C 3.558607 0.000000 18 H 4.279126 1.070000 0.000000 19 H 4.233898 1.070000 1.747303 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.154789 0.351351 -0.002354 2 6 0 2.110278 1.242181 -0.001251 3 6 0 0.765985 0.778508 -0.000185 4 6 0 0.518002 -0.618520 0.000093 5 6 0 1.618563 -1.518548 -0.000907 6 6 0 2.906868 -1.042804 -0.002212 7 1 0 4.195525 0.707524 -0.003260 8 1 0 2.293335 2.327179 -0.001399 9 1 0 1.415578 -2.599870 -0.000887 10 1 0 3.760649 -1.736312 -0.003004 11 8 0 -1.623138 1.203773 0.001737 12 8 0 -3.224204 -0.653608 -0.001771 13 16 0 -1.871254 -0.190548 0.002105 14 6 0 -0.334923 1.678609 0.000707 15 1 0 -1.110203 2.407684 -0.110159 16 1 0 0.607131 2.173756 0.111448 17 6 0 -0.826652 -1.081365 0.001274 18 1 0 -0.959312 -1.684945 -0.872220 19 1 0 -0.961370 -1.684036 0.875081 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7273598 0.7327097 0.5796214 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.961687896697 0.663957381435 -0.004448870596 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.987847482647 2.347381366515 -0.002363574531 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.447502442931 1.471167810948 -0.000349447900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.978881381851 -1.168834058701 0.000175856994 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.058640865850 -2.869640097370 -0.001714265479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.493183557812 -1.970613047442 -0.004179474603 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.928392960303 1.337025783811 -0.006160525046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.333775429916 4.397730520527 -0.002643718375 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.675054804186 -4.913041486654 -0.001675776599 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.106596583996 -3.281153382023 -0.005676826632 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 O11 Shell 11 SP 6 bf 29 - 32 -3.067285391644 2.274801151089 0.003282948330 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 O12 Shell 12 SP 6 bf 33 - 36 -6.092862120411 -1.235139450514 -0.003347279516 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.536157120072 -0.360084089173 0.003977782765 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 C14 Shell 14 SP 6 bf 46 - 49 -0.632912847751 3.172110835275 0.001335294232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -2.097978860386 4.549863180104 -0.208169443556 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 51 - 51 1.147311264910 4.107802950524 0.210606671200 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 C17 Shell 17 SP 6 bf 52 - 55 -1.562146602330 -2.043483992167 0.002408239661 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 H18 Shell 18 S 6 bf 56 - 56 -1.812836706096 -3.184085426127 -1.648256780539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.816726525477 -3.182367508959 1.653663978115 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.0523536780 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.414225333846 A.U. after 23 cycles NFock= 22 Conv=0.44D-08 -V/T= 1.0118 ********************************************************************** 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 -- -1.28213 -1.17492 -1.12421 -1.06104 -1.02160 Alpha occ. eigenvalues -- -0.93525 -0.89777 -0.83510 -0.78966 -0.70020 Alpha occ. eigenvalues -- -0.67635 -0.67545 -0.62454 -0.58753 -0.56405 Alpha occ. eigenvalues -- -0.53962 -0.52964 -0.52617 -0.52042 -0.48639 Alpha occ. eigenvalues -- -0.46484 -0.45164 -0.44826 -0.43934 -0.40759 Alpha occ. eigenvalues -- -0.37092 -0.35581 -0.27323 -0.24855 Alpha virt. eigenvalues -- 0.00308 0.01219 0.02352 0.03571 0.09158 Alpha virt. eigenvalues -- 0.09922 0.12289 0.13646 0.14498 0.15453 Alpha virt. eigenvalues -- 0.16804 0.17374 0.18476 0.18572 0.19261 Alpha virt. eigenvalues -- 0.19967 0.20540 0.21274 0.21968 0.22501 Alpha virt. eigenvalues -- 0.23243 0.23584 0.25071 0.32391 0.33039 Alpha virt. eigenvalues -- 0.33968 0.35599 0.37818 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.28213 -1.17492 -1.12421 -1.06104 -1.02160 1 1 C 1S 0.00208 0.00434 0.21452 0.27465 0.25506 2 1PX -0.00626 -0.00445 -0.09968 -0.08272 -0.02132 3 1PY -0.00084 0.00388 -0.00666 -0.00152 -0.12069 4 1PZ 0.00004 0.00008 0.00045 0.00038 -0.00036 5 2 C 1S 0.01516 0.03226 0.31605 0.30587 -0.07764 6 1PX -0.01846 -0.02299 -0.08434 -0.00975 0.16543 7 1PY -0.00686 0.00557 -0.07549 -0.06463 -0.11766 8 1PZ 0.00024 0.00047 0.00177 0.00121 -0.00247 9 3 C 1S 0.11440 0.08731 0.42930 0.18488 -0.27522 10 1PX -0.06599 -0.04600 0.03689 0.11587 0.07974 11 1PY -0.03618 0.04726 -0.01179 0.07104 -0.19895 12 1PZ 0.00039 0.00059 0.00289 0.00180 -0.00422 13 4 C 1S 0.19590 -0.05588 0.34815 -0.09417 0.14235 14 1PX -0.11964 0.04385 0.04296 0.16509 0.11529 15 1PY 0.00869 0.06240 0.06041 0.08378 -0.14565 16 1PZ 0.00044 -0.00014 0.00068 0.00012 -0.00101 17 5 C 1S 0.03948 -0.03289 0.23786 0.07322 0.40015 18 1PX -0.03778 0.02274 -0.01990 0.09742 0.06971 19 1PY 0.01520 0.00095 0.09676 0.05061 0.06365 20 1PZ 0.00009 -0.00004 0.00020 -0.00001 -0.00018 21 6 C 1S 0.00307 -0.00354 0.19060 0.20331 0.40404 22 1PX -0.00871 0.00488 -0.07634 -0.02694 -0.09510 23 1PY 0.00209 0.00338 0.05451 0.07293 0.02673 24 1PZ -0.00001 0.00001 0.00013 0.00012 0.00006 25 7 H 1S -0.00094 0.00106 0.05626 0.08888 0.08718 26 8 H 1S 0.00499 0.01793 0.11044 0.11169 -0.08273 27 9 H 1S 0.01871 -0.01927 0.07003 0.00045 0.14654 28 10 H 1S -0.00087 -0.00119 0.04706 0.06176 0.14117 29 11 O 1S 0.37141 0.67528 -0.21598 0.06148 0.17065 30 1PX 0.05165 0.12785 0.09140 -0.06815 -0.10974 31 1PY -0.16674 0.00957 0.08340 -0.03523 -0.09164 32 1PZ -0.00034 -0.00343 -0.00009 0.00035 0.00120 33 12 O 1S 0.15384 -0.25081 -0.27176 0.53758 -0.10872 34 1PX 0.15208 -0.13491 -0.12031 0.18252 -0.03671 35 1PY 0.03233 0.00510 -0.05517 0.08242 0.00695 36 1PZ 0.00073 -0.00075 -0.00066 0.00111 -0.00020 37 13 S 1S 0.59459 -0.14173 -0.19489 0.15723 -0.00317 38 1PX 0.12910 0.09051 0.18472 -0.33968 0.02355 39 1PY -0.02746 0.36005 -0.06420 0.03366 0.10491 40 1PZ 0.00155 -0.00120 -0.00027 0.00012 0.00009 41 1D 0 -0.05972 0.00100 0.02783 -0.02790 -0.00380 42 1D+1 0.00019 -0.00020 -0.00012 0.00024 -0.00007 43 1D-1 0.00015 -0.00030 -0.00013 0.00018 0.00010 44 1D+2 -0.00599 -0.05815 0.00635 0.03073 -0.03300 45 1D-2 -0.00249 0.02858 -0.02993 0.05832 -0.00386 46 14 C 1S 0.13205 0.26916 0.20506 0.06729 -0.33560 47 1PX -0.06657 -0.17388 0.16064 0.07862 -0.16521 48 1PY -0.08890 -0.05504 -0.03613 0.01296 0.00062 49 1PZ -0.00069 -0.00278 0.00430 0.00283 -0.00462 50 15 H 1S 0.05841 0.18515 0.03606 0.01639 -0.10372 51 16 H 1S 0.03375 0.07520 0.18755 0.10691 -0.25828 52 17 C 1S 0.46250 -0.26994 0.15496 -0.30353 0.01076 53 1PX -0.09520 0.07788 0.12908 -0.07110 0.06647 54 1PY 0.11974 0.03180 0.01229 0.00102 -0.02560 55 1PZ 0.00077 -0.00056 0.00002 -0.00006 -0.00032 56 18 H 1S 0.17522 -0.12964 0.05958 -0.12285 0.01141 57 19 H 1S 0.17598 -0.13030 0.05958 -0.12297 0.01111 6 7 8 9 10 O O O O O Eigenvalues -- -0.93525 -0.89777 -0.83510 -0.78966 -0.70020 1 1 C 1S 0.39301 0.24421 -0.15004 -0.19312 0.14393 2 1PX -0.02691 0.05849 0.06080 -0.12663 0.24843 3 1PY 0.10146 -0.06128 -0.23790 0.19623 -0.02230 4 1PZ 0.00021 0.00003 0.00034 0.00073 0.00182 5 2 C 1S 0.31873 -0.03227 -0.22511 0.32411 -0.09360 6 1PX 0.15087 0.15079 -0.15749 -0.04332 0.07352 7 1PY -0.04674 0.00832 0.05951 0.17190 0.17757 8 1PZ 0.00006 -0.00021 0.00189 0.00257 0.00525 9 3 C 1S -0.06627 -0.24473 0.06471 -0.14218 -0.07653 10 1PX 0.12492 -0.05749 -0.11952 0.22398 -0.19766 11 1PY 0.06614 0.13318 0.17934 0.25443 0.22888 12 1PZ -0.00001 -0.00106 0.00422 0.00323 0.01217 13 4 C 1S -0.27197 -0.23497 -0.28719 -0.20651 0.04195 14 1PX -0.10279 -0.08086 0.02537 0.10648 -0.24001 15 1PY 0.08002 -0.11548 0.08821 -0.27554 -0.23523 16 1PZ 0.00028 -0.00064 0.00189 0.00112 0.00976 17 5 C 1S -0.37799 -0.03432 0.10158 0.30496 -0.00949 18 1PX 0.06238 0.11723 0.30198 -0.01276 -0.10674 19 1PY -0.00664 -0.05167 -0.06462 -0.15467 -0.15405 20 1PZ -0.00009 -0.00029 0.00021 0.00045 0.00331 21 6 C 1S -0.02728 0.22086 0.38782 -0.12364 0.05450 22 1PX 0.14736 0.07610 -0.00153 -0.18707 0.20555 23 1PY 0.17541 0.05207 -0.14366 -0.18767 -0.00046 24 1PZ -0.00010 -0.00005 0.00025 0.00032 0.00120 25 7 H 1S 0.18133 0.13013 -0.07731 -0.11959 0.20928 26 8 H 1S 0.13270 0.00744 -0.08140 0.24174 0.07585 27 9 H 1S -0.17423 0.00331 0.05099 0.23033 0.10453 28 10 H 1S -0.01014 0.11425 0.22328 -0.07116 0.12279 29 11 O 1S -0.01180 -0.00595 -0.15429 0.10965 0.03408 30 1PX -0.10917 0.26500 -0.00940 -0.13508 -0.17621 31 1PY -0.19144 0.40103 -0.19929 -0.00286 -0.21313 32 1PZ 0.00483 -0.01148 0.00613 0.00143 0.02342 33 12 O 1S -0.34421 0.08549 -0.24659 -0.14294 0.15356 34 1PX -0.03771 0.01346 0.03726 0.01784 -0.11481 35 1PY -0.01467 -0.06782 0.00697 -0.00360 0.07005 36 1PZ 0.00005 -0.00073 0.00104 0.00047 0.00702 37 13 S 1S 0.12570 -0.10662 0.20066 0.04167 -0.11293 38 1PX 0.16599 0.02329 0.10391 -0.01552 -0.08379 39 1PY 0.04235 -0.25799 0.01564 -0.00275 0.23051 40 1PZ 0.00258 -0.00408 0.00441 0.00167 0.01765 41 1D 0 0.00008 0.01362 0.00080 0.00085 -0.00937 42 1D+1 0.00003 -0.00020 0.00020 0.00007 0.00126 43 1D-1 0.00039 -0.00110 0.00049 0.00003 0.00091 44 1D+2 -0.04840 0.04040 -0.02484 -0.04732 -0.02361 45 1D-2 -0.03525 -0.01475 -0.01306 -0.02365 0.01522 46 14 C 1S -0.18852 0.28383 0.13476 -0.04452 0.09184 47 1PX 0.05804 -0.23095 0.21110 0.03835 0.29312 48 1PY -0.01210 0.14414 -0.04143 0.15590 -0.00683 49 1PZ 0.00386 -0.00991 0.00901 0.00588 0.02419 50 15 H 1S -0.13171 0.28865 -0.05507 0.02332 -0.09143 51 16 H 1S -0.04342 0.05848 0.13892 0.11143 0.18399 52 17 C 1S 0.06135 0.16592 -0.08819 0.06236 0.08871 53 1PX -0.17017 -0.11992 -0.24803 -0.13108 0.36278 54 1PY 0.05284 -0.12157 0.11104 -0.18922 -0.14550 55 1PZ 0.00134 -0.00118 0.00305 0.00179 0.02139 56 18 H 1S 0.01135 0.11518 -0.06585 0.09838 0.06206 57 19 H 1S 0.01256 0.11440 -0.06319 0.10031 0.08326 11 12 13 14 15 O O O O O Eigenvalues -- -0.67635 -0.67545 -0.62454 -0.58753 -0.56405 1 1 C 1S -0.00534 0.15931 0.13772 -0.11348 0.02236 2 1PX -0.01191 0.10306 0.07945 0.01353 0.37993 3 1PY -0.00297 0.23391 -0.16479 -0.09283 0.13859 4 1PZ 0.01756 0.00027 0.00121 0.00085 -0.00282 5 2 C 1S 0.00099 -0.03817 -0.23853 0.08671 -0.01778 6 1PX -0.00453 0.30088 -0.08349 -0.05702 -0.12262 7 1PY -0.01090 0.05615 -0.18048 0.21810 0.06612 8 1PZ 0.03518 -0.00005 0.00275 0.00147 -0.00480 9 3 C 1S 0.00245 -0.15981 0.00568 -0.14390 0.22759 10 1PX 0.00989 -0.21860 0.00755 0.14267 0.05143 11 1PY -0.01106 -0.00152 0.07271 -0.05573 -0.17435 12 1PZ 0.09983 0.00093 0.00486 -0.00160 -0.00826 13 4 C 1S -0.00178 0.05360 0.02872 0.20738 0.04900 14 1PX 0.01187 0.06174 0.27595 -0.12279 0.11835 15 1PY 0.00961 -0.08873 -0.14373 -0.07460 0.21766 16 1PZ 0.20966 0.00383 0.00127 0.00700 0.00017 17 5 C 1S -0.00305 0.23347 0.03558 -0.10441 0.03219 18 1PX 0.00423 -0.13982 -0.24625 -0.03725 -0.12681 19 1PY 0.01084 -0.10994 0.18447 0.14491 -0.27959 20 1PZ 0.07367 0.00153 0.00103 0.00327 -0.00003 21 6 C 1S -0.00109 -0.20423 -0.12592 0.13218 -0.07134 22 1PX -0.00818 -0.11395 -0.03888 0.15894 0.29858 23 1PY 0.00394 -0.00073 0.32331 -0.05777 -0.23108 24 1PZ 0.02776 0.00045 0.00056 0.00144 -0.00103 25 7 H 1S -0.01034 0.18437 0.08082 -0.06954 0.30094 26 8 H 1S -0.00678 0.04759 -0.23205 0.18935 0.01565 27 9 H 1S -0.00874 0.19207 -0.06953 -0.15439 0.23379 28 10 H 1S -0.00601 -0.14939 -0.21128 0.17379 0.22111 29 11 O 1S 0.00792 -0.25131 0.02257 -0.04494 0.10127 30 1PX 0.01154 0.23353 -0.23127 -0.23257 -0.10284 31 1PY 0.01697 -0.11489 0.03296 0.19632 0.20160 32 1PZ 0.27236 0.00181 -0.00707 -0.03834 -0.02152 33 12 O 1S 0.00055 -0.11412 -0.26735 -0.19024 -0.16147 34 1PX 0.00021 0.11286 0.19729 0.19543 0.20056 35 1PY -0.00717 0.04306 0.08596 0.16936 -0.01677 36 1PZ 0.19633 0.00411 -0.00029 -0.00104 -0.00149 37 13 S 1S -0.00421 0.21231 0.12006 0.15655 0.00373 38 1PX 0.00219 0.07603 -0.15435 -0.08163 -0.10448 39 1PY -0.01322 -0.00048 0.01105 0.00984 -0.12908 40 1PZ 0.40753 0.00736 -0.00197 -0.00594 -0.00467 41 1D 0 0.00047 0.00375 0.00777 0.00802 0.00334 42 1D+1 0.03127 0.00051 -0.00009 0.00126 0.00079 43 1D-1 -0.02208 -0.00067 -0.00063 -0.00640 -0.00376 44 1D+2 0.00042 0.05114 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0.00330 0.00150 9 3 C 1S -0.02122 0.14665 -0.13999 -0.05792 -0.15167 10 1PX -0.18183 -0.05887 0.15476 0.21493 -0.04894 11 1PY 0.12527 0.05945 -0.13851 0.13530 0.13202 12 1PZ 0.00337 -0.00448 0.00047 -0.00389 0.00113 13 4 C 1S 0.08384 0.00395 -0.03208 0.14918 0.11303 14 1PX 0.13989 -0.06809 -0.04096 -0.06018 0.12545 15 1PY -0.02376 -0.12662 0.01645 0.07720 0.12375 16 1PZ -0.00173 0.00107 0.00039 0.00139 -0.00043 17 5 C 1S -0.26886 -0.11961 -0.06151 0.25825 -0.10987 18 1PX 0.08577 0.18533 0.01510 0.22034 -0.19615 19 1PY 0.16750 0.33178 0.16294 -0.14426 -0.28718 20 1PZ 0.00050 -0.00040 -0.00013 -0.00077 0.00040 21 6 C 1S 0.04135 -0.17674 -0.23198 -0.27453 0.33298 22 1PX -0.00473 0.05379 -0.15192 0.09219 -0.18513 23 1PY -0.04983 -0.04150 -0.10273 0.25566 0.14805 24 1PZ 0.00020 0.00009 0.00055 0.00026 0.00006 25 7 H 1S 0.31446 -0.16402 -0.35694 0.29803 -0.28362 26 8 H 1S 0.11301 0.46026 -0.04964 0.28543 0.37259 27 9 H 1S 0.35783 0.38425 0.16947 -0.24795 -0.17002 28 10 H 1S -0.07700 0.07349 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0.18084 0.03384 -0.13900 -0.13460 0.00281 49 1PZ 0.03635 -0.02048 0.03724 0.02052 0.01163 50 15 H 1S 0.13838 -0.11335 0.32080 0.22916 0.05475 51 16 H 1S -0.32239 0.20156 -0.23939 -0.06764 -0.11069 52 17 C 1S 0.14452 -0.08895 0.02029 -0.04832 0.05249 53 1PX -0.02020 -0.03615 -0.00260 -0.05182 0.01271 54 1PY -0.01883 0.01116 0.00705 -0.01621 -0.01244 55 1PZ -0.00125 0.00041 -0.00001 0.00025 -0.00032 56 18 H 1S -0.07810 0.03810 -0.00796 0.01783 -0.02406 57 19 H 1S -0.07580 0.03738 -0.00772 0.01749 -0.02358 51 52 53 54 55 V V V V V Eigenvalues -- 0.23584 0.25071 0.32391 0.33039 0.33968 1 1 C 1S -0.09831 0.08710 0.00024 -0.00018 -0.00001 2 1PX 0.24645 -0.12511 -0.00025 0.00031 0.00001 3 1PY -0.15838 0.06341 0.00007 0.00018 -0.00001 4 1PZ 0.00037 -0.00076 -0.00030 -0.00002 -0.00002 5 2 C 1S 0.24611 -0.16961 -0.00020 -0.00019 0.00000 6 1PX 0.12354 -0.05081 -0.00022 0.00031 0.00001 7 1PY -0.05747 0.08117 0.00044 -0.00040 -0.00004 8 1PZ -0.00179 0.00143 0.00086 0.00039 -0.00051 9 3 C 1S 0.04520 0.03678 0.00127 -0.00263 -0.00019 10 1PX -0.13437 0.19060 0.00027 0.00019 0.00007 11 1PY 0.04408 0.01641 0.00057 0.00163 -0.00010 12 1PZ 0.00487 0.01696 -0.00312 -0.00187 -0.00032 13 4 C 1S 0.09053 0.01602 0.00065 -0.00503 0.00003 14 1PX 0.08775 -0.06812 -0.00146 0.00957 -0.00015 15 1PY -0.09204 0.02170 -0.00045 0.00530 0.00020 16 1PZ -0.00139 -0.00391 -0.00995 -0.00017 0.00559 17 5 C 1S -0.07837 0.04110 0.00015 -0.00011 0.00005 18 1PX 0.12114 0.00079 0.00026 -0.00245 -0.00002 19 1PY -0.12635 0.02835 0.00025 -0.00119 0.00002 20 1PZ 0.00025 0.00074 0.00192 0.00006 -0.00054 21 6 C 1S -0.29063 0.01202 -0.00017 0.00103 -0.00001 22 1PX -0.35062 0.07919 0.00015 -0.00066 0.00001 23 1PY 0.26375 -0.05010 0.00000 -0.00040 0.00000 24 1PZ 0.00027 0.00039 -0.00056 -0.00015 0.00054 25 7 H 1S -0.08435 0.01767 0.00000 -0.00010 0.00000 26 8 H 1S -0.12410 0.12183 0.00063 -0.00064 -0.00004 27 9 H 1S -0.03383 -0.00466 -0.00010 0.00068 0.00000 28 10 H 1S 0.56765 -0.07759 0.00002 -0.00034 0.00000 29 11 O 1S 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0.00000 1.60900 38 1PX 0.00000 0.00000 0.72999 39 1PY 0.00000 0.00000 0.00000 0.80566 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.70636 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.09302 42 1D+1 0.00000 0.04581 43 1D-1 0.00000 0.00000 0.05502 44 1D+2 0.00000 0.00000 0.00000 0.11133 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.14209 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.00573 47 1PX 0.00000 0.96642 48 1PY 0.00000 0.00000 1.24730 49 1PZ 0.00000 0.00000 0.00000 1.64911 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.66204 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.68426 52 17 C 1S 0.00000 1.06866 53 1PX 0.00000 0.00000 1.21029 54 1PY 0.00000 0.00000 0.00000 1.30113 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.22887 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.73345 57 19 H 1S 0.00000 0.73558 Gross orbital populations: 1 1 1 C 1S 1.10203 2 1PX 1.02654 3 1PY 0.96052 4 1PZ 0.88236 5 2 C 1S 1.10538 6 1PX 1.01121 7 1PY 1.08641 8 1PZ 1.20102 9 3 C 1S 1.06890 10 1PX 0.91315 11 1PY 0.88406 12 1PZ 0.84548 13 4 C 1S 1.04456 14 1PX 0.86474 15 1PY 0.99245 16 1PZ 1.28568 17 5 C 1S 1.10320 18 1PX 0.96243 19 1PY 1.03281 20 1PZ 0.92666 21 6 C 1S 1.09804 22 1PX 1.03858 23 1PY 1.02624 24 1PZ 1.15578 25 7 H 1S 0.86987 26 8 H 1S 0.83551 27 9 H 1S 0.87271 28 10 H 1S 0.84366 29 11 O 1S 1.88016 30 1PX 1.43057 31 1PY 1.39163 32 1PZ 1.65572 33 12 O 1S 1.87529 34 1PX 1.47243 35 1PY 1.80977 36 1PZ 1.65332 37 13 S 1S 1.60900 38 1PX 0.72999 39 1PY 0.80566 40 1PZ 0.70636 41 1D 0 0.09302 42 1D+1 0.04581 43 1D-1 0.05502 44 1D+2 0.11133 45 1D-2 0.14209 46 14 C 1S 1.00573 47 1PX 0.96642 48 1PY 1.24730 49 1PZ 1.64911 50 15 H 1S 0.66204 51 16 H 1S 0.68426 52 17 C 1S 1.06866 53 1PX 1.21029 54 1PY 1.30113 55 1PZ 1.22887 56 18 H 1S 0.73345 57 19 H 1S 0.73558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.971445 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.404018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.711592 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.187435 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.025101 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.318640 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835506 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872713 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843665 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.358091 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.810809 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.298280 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.868561 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.662041 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.684255 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.808948 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.733451 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.735579 Mulliken charges: 1 1 C 0.028555 2 C -0.404018 3 C 0.288408 4 C -0.187435 5 C -0.025101 6 C -0.318640 7 H 0.130129 8 H 0.164494 9 H 0.127287 10 H 0.156335 11 O -0.358091 12 O -0.810809 13 S 1.701720 14 C -0.868561 15 H 0.337959 16 H 0.315745 17 C -0.808948 18 H 0.266549 19 H 0.264421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.158685 2 C -0.239524 3 C 0.288408 4 C -0.187435 5 C 0.102187 6 C -0.162305 11 O -0.358091 12 O -0.810809 13 S 1.701720 14 C -0.214857 17 C -0.277978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0029 Y= -1.1836 Z= 0.1361 Tot= 2.3304 N-N= 3.490523536780D+02 E-N=-6.242340470844D+02 KE=-3.501774965835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.282133 -1.120699 2 O -1.174919 -1.011596 3 O -1.124208 -1.089167 4 O -1.061039 -0.965082 5 O -1.021596 -1.025839 6 O -0.935245 -0.904248 7 O -0.897775 -0.828363 8 O -0.835103 -0.795863 9 O -0.789662 -0.778809 10 O -0.700196 -0.623524 11 O -0.676353 -0.594148 12 O -0.675447 -0.637443 13 O -0.624542 -0.587188 14 O -0.587527 -0.547623 15 O -0.564047 -0.539778 16 O -0.539618 -0.419545 17 O -0.529643 -0.494164 18 O -0.526173 -0.462480 19 O -0.520419 -0.425811 20 O -0.486395 -0.462003 21 O -0.464843 -0.433798 22 O -0.451642 -0.377231 23 O -0.448258 -0.334952 24 O -0.439338 -0.386114 25 O -0.407589 -0.340360 26 O -0.370925 -0.384572 27 O -0.355811 -0.391090 28 O -0.273233 -0.306685 29 O -0.248549 -0.240701 30 V 0.003084 -0.166561 31 V 0.012191 -0.283690 32 V 0.023515 -0.194000 33 V 0.035707 -0.227957 34 V 0.091583 -0.182769 35 V 0.099224 -0.242456 36 V 0.122891 -0.141704 37 V 0.136462 -0.258382 38 V 0.144985 -0.107979 39 V 0.154533 -0.201495 40 V 0.168043 -0.204673 41 V 0.173740 -0.226807 42 V 0.184755 -0.199535 43 V 0.185722 -0.209642 44 V 0.192614 -0.187618 45 V 0.199669 -0.206992 46 V 0.205404 -0.210799 47 V 0.212738 -0.241185 48 V 0.219684 -0.220532 49 V 0.225014 -0.225600 50 V 0.232428 -0.196705 51 V 0.235840 -0.219527 52 V 0.250705 -0.249306 53 V 0.323906 -0.116120 54 V 0.330392 -0.076598 55 V 0.339682 -0.120013 56 V 0.355986 -0.074102 57 V 0.378179 -0.037343 Total kinetic energy from orbitals=-3.501774965835D+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 -0.010212372 -0.000562517 0.000050735 2 6 -0.025501475 -0.018204210 -0.000984571 3 6 -0.049998051 0.071564949 -0.015941190 4 6 -0.067403885 -0.071422466 0.000147942 5 6 0.016084280 0.014645122 0.001006270 6 6 -0.013884201 -0.013038654 0.000063225 7 1 0.002646010 0.004284044 -0.000075590 8 1 -0.004200885 0.002284777 -0.000272428 9 1 0.002046960 -0.005418144 -0.000055923 10 1 0.006875755 0.000192630 -0.000117660 11 8 0.053104653 0.061149406 0.017643787 12 8 -0.009095418 0.030227031 0.001436209 13 16 0.407773889 0.092973658 -0.005375343 14 6 -0.093724171 -0.108963097 -0.002989543 15 1 0.074224213 -0.076508351 -0.020603819 16 1 0.097201423 -0.091165454 0.024271494 17 6 -0.312393206 0.041777062 0.001769482 18 1 -0.036066388 0.033009835 -0.038830563 19 1 -0.037477131 0.033174381 0.038857487 ------------------------------------------------------------------- Cartesian Forces: Max 0.407773889 RMS 0.079521376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.396550136 RMS 0.055504796 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01269 0.01320 0.01805 0.01817 0.01829 Eigenvalues --- 0.02017 0.02022 0.02130 0.02159 0.02200 Eigenvalues --- 0.02291 0.02524 0.04723 0.05781 0.06248 Eigenvalues --- 0.08196 0.08261 0.11083 0.12387 0.12994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.20767 Eigenvalues --- 0.22000 0.22595 0.23823 0.24545 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38112 Eigenvalues --- 0.39726 0.40169 0.41523 0.42256 0.42748 Eigenvalues --- 0.48480 0.49155 0.49800 1.05452 1.07451 Eigenvalues --- 1.33878 RFO step: Lambda=-3.12659276D-01 EMin= 1.26920804D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.05176295 RMS(Int)= 0.00107722 Iteration 2 RMS(Cart)= 0.00112054 RMS(Int)= 0.00012495 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00012494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.00337 0.00000 0.00215 0.00217 2.59639 R2 2.67590 -0.01348 0.00000 -0.00776 -0.00778 2.66812 R3 2.07869 -0.00503 0.00000 -0.00367 -0.00367 2.07502 R4 2.68721 0.03864 0.00000 0.02429 0.02432 2.71154 R5 2.07933 -0.00412 0.00000 -0.00300 -0.00300 2.07633 R6 2.68127 0.06043 0.00000 0.02981 0.02977 2.71105 R7 2.68725 0.13110 0.00000 0.07410 0.07421 2.76146 R8 2.68666 -0.00712 0.00000 -0.00479 -0.00481 2.68185 R9 2.68735 0.09383 0.00000 0.06290 0.06274 2.75009 R10 2.59524 0.00521 0.00000 0.00356 0.00353 2.59876 R11 2.07909 -0.00572 0.00000 -0.00416 -0.00416 2.07493 R12 2.07861 -0.00688 0.00000 -0.00501 -0.00501 2.07360 R13 2.67628 0.10977 0.00000 0.04017 0.04022 2.71650 R14 2.59448 0.19239 0.00000 0.10937 0.10953 2.70401 R15 2.70232 0.02136 0.00000 0.00739 0.00739 2.70971 R16 2.59433 0.39655 0.00000 0.11354 0.11342 2.70775 R17 2.02201 0.07958 0.00000 0.05494 0.05494 2.07694 R18 2.02201 0.05079 0.00000 0.03506 0.03506 2.05707 R19 2.02201 0.05833 0.00000 0.04027 0.04027 2.06228 R20 2.02201 0.05875 0.00000 0.04056 0.04056 2.06257 A1 2.10096 0.00356 0.00000 0.00121 0.00119 2.10215 A2 2.10570 -0.00187 0.00000 -0.00070 -0.00069 2.10501 A3 2.07652 -0.00168 0.00000 -0.00051 -0.00050 2.07602 A4 2.10330 0.01826 0.00000 0.01231 0.01234 2.11563 A5 2.10981 -0.01166 0.00000 -0.00869 -0.00870 2.10111 A6 2.07008 -0.00660 0.00000 -0.00363 -0.00364 2.06644 A7 2.07862 -0.03785 0.00000 -0.02357 -0.02355 2.05507 A8 2.12407 -0.02075 0.00000 -0.00152 -0.00154 2.12253 A9 2.08050 0.05861 0.00000 0.02509 0.02509 2.10558 A10 2.08061 0.00327 0.00000 0.00296 0.00308 2.08369 A11 2.07798 0.03975 0.00000 0.02605 0.02579 2.10378 A12 2.12459 -0.04302 0.00000 -0.02902 -0.02887 2.09572 A13 2.10235 0.01467 0.00000 0.01018 0.01011 2.11246 A14 2.07073 -0.00638 0.00000 -0.00413 -0.00410 2.06663 A15 2.11010 -0.00829 0.00000 -0.00604 -0.00601 2.10409 A16 2.10053 -0.00190 0.00000 -0.00309 -0.00317 2.09737 A17 2.07699 0.00098 0.00000 0.00158 0.00161 2.07860 A18 2.10566 0.00092 0.00000 0.00152 0.00155 2.10722 A19 2.10005 0.05719 0.00000 0.05640 0.05664 2.15668 A20 2.07666 0.06145 0.00000 0.04035 0.04041 2.11707 A21 2.10080 -0.06012 0.00000 -0.02793 -0.02805 2.07275 A22 2.10572 -0.00133 0.00000 -0.01242 -0.01236 2.09336 A23 2.10307 -0.05498 0.00000 -0.06201 -0.06158 2.04148 A24 1.17165 0.10517 0.00000 0.11595 0.11598 1.28763 A25 1.11061 0.05356 0.00000 0.05412 0.05419 1.16480 A26 1.91063 -0.09999 0.00000 -0.10299 -0.10297 1.80767 A27 2.10398 -0.04045 0.00000 -0.01760 -0.01789 2.08609 A28 1.87564 0.00171 0.00000 -0.00534 -0.00519 1.87045 A29 1.87868 -0.00014 0.00000 -0.00731 -0.00710 1.87158 A30 1.84646 0.02581 0.00000 0.02091 0.02094 1.86740 A31 1.84334 0.02730 0.00000 0.02245 0.02248 1.86581 A32 1.91063 -0.01385 0.00000 -0.01371 -0.01402 1.89661 A33 3.08228 0.00519 0.00000 0.01297 0.01301 3.09529 A34 3.02125 -0.04642 0.00000 -0.04887 -0.04878 2.97247 A35 3.02324 -0.01468 0.00000 -0.02002 -0.02011 3.00312 A36 3.01549 -0.01942 0.00000 -0.02610 -0.02671 2.98877 D1 -0.00019 -0.00037 0.00000 -0.00053 -0.00053 -0.00072 D2 -3.14154 0.00018 0.00000 0.00025 0.00024 -3.14130 D3 3.14151 -0.00041 0.00000 -0.00058 -0.00057 3.14094 D4 0.00016 0.00015 0.00000 0.00021 0.00020 0.00036 D5 -0.00005 -0.00027 0.00000 -0.00038 -0.00036 -0.00041 D6 -3.14148 0.00007 0.00000 0.00010 0.00010 -3.14138 D7 3.14144 -0.00023 0.00000 -0.00033 -0.00032 3.14111 D8 0.00001 0.00010 0.00000 0.00015 0.00014 0.00015 D9 0.00030 0.00086 0.00000 0.00123 0.00118 0.00148 D10 -3.14138 0.00007 0.00000 0.00008 0.00007 -3.14131 D11 -3.14153 0.00031 0.00000 0.00046 0.00043 -3.14110 D12 -0.00002 -0.00047 0.00000 -0.00069 -0.00068 -0.00070 D13 -0.00017 -0.00072 0.00000 -0.00103 -0.00098 -0.00115 D14 3.14150 -0.00210 0.00000 -0.00303 -0.00297 3.13853 D15 3.14150 0.00005 0.00000 0.00009 0.00012 -3.14156 D16 -0.00001 -0.00133 0.00000 -0.00191 -0.00186 -0.00188 D17 -3.14158 0.00106 0.00000 0.00172 0.00165 -3.13993 D18 -0.11332 -0.01006 0.00000 -0.01465 -0.01434 -0.12766 D19 -0.00007 0.00027 0.00000 0.00057 0.00050 0.00043 D20 3.02819 -0.01086 0.00000 -0.01580 -0.01548 3.01270 D21 -0.00007 0.00011 0.00000 0.00015 0.00014 0.00007 D22 -3.14138 -0.00016 0.00000 -0.00023 -0.00021 -3.14159 D23 3.14145 0.00153 0.00000 0.00221 0.00212 -3.13962 D24 0.00014 0.00127 0.00000 0.00183 0.00177 0.00190 D25 0.00003 0.00077 0.00000 0.00109 0.00109 0.00111 D26 2.11421 0.00831 0.00000 0.01227 0.01221 2.12642 D27 -2.11257 -0.00711 0.00000 -0.01044 -0.01045 -2.12302 D28 -3.14149 -0.00065 0.00000 -0.00096 -0.00091 3.14078 D29 -1.02730 0.00689 0.00000 0.01022 0.01021 -1.01710 D30 1.02910 -0.00853 0.00000 -0.01249 -0.01245 1.01665 D31 0.00018 0.00039 0.00000 0.00056 0.00055 0.00073 D32 -3.14158 0.00005 0.00000 0.00008 0.00008 -3.14150 D33 3.14149 0.00067 0.00000 0.00095 0.00091 -3.14079 D34 -0.00027 0.00032 0.00000 0.00046 0.00044 0.00017 D35 -3.13763 -0.00186 0.00000 -0.00239 -0.00243 -3.14006 D36 -0.00014 -0.00196 0.00000 -0.00247 -0.00247 -0.00260 D37 0.00015 0.00138 0.00000 0.00162 0.00169 0.00184 D38 3.02518 -0.01506 0.00000 -0.02110 -0.02089 3.00429 D39 0.00005 0.00086 0.00000 0.00108 0.00100 0.00105 D40 -2.12834 0.00440 0.00000 0.00243 0.00258 -2.12577 D41 2.12984 -0.00383 0.00000 -0.00158 -0.00180 2.12804 D42 3.13748 0.00090 0.00000 0.00113 0.00109 3.13857 D43 1.00909 0.00445 0.00000 0.00248 0.00266 1.01175 D44 -1.01592 -0.00379 0.00000 -0.00153 -0.00172 -1.01763 Item Value Threshold Converged? Maximum Force 0.396550 0.000450 NO RMS Force 0.055505 0.000300 NO Maximum Displacement 0.250130 0.001800 NO RMS Displacement 0.051755 0.001200 NO Predicted change in Energy=-1.271993D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693105 2.306657 0.311982 2 6 0 -2.319219 2.293581 0.313043 3 6 0 -1.563902 3.513575 0.311521 4 6 0 -2.291838 4.749800 0.310731 5 6 0 -3.710749 4.722443 0.310050 6 6 0 -4.396908 3.530646 0.310224 7 1 0 -4.261163 1.366957 0.312549 8 1 0 -1.772516 1.340505 0.314136 9 1 0 -4.251664 5.677966 0.309448 10 1 0 -5.494103 3.515246 0.309604 11 8 0 0.549641 4.783350 0.312736 12 8 0 0.549525 7.286192 0.313194 13 16 0 -0.154129 6.036799 0.314695 14 6 0 -0.102605 3.509751 0.312277 15 1 0 0.985364 3.440290 0.172791 16 1 0 -0.409530 2.474062 0.446808 17 6 0 -1.586943 6.022973 0.313020 18 1 0 -1.910177 6.571748 -0.573166 19 1 0 -1.910628 6.570208 1.200182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373949 0.000000 3 C 2.447480 1.434883 0.000000 4 C 2.816470 2.456373 1.434624 0.000000 5 C 2.415851 2.799238 2.463801 1.419174 0.000000 6 C 1.411911 2.418084 2.833057 2.432623 1.375207 7 H 1.098056 2.151692 3.447200 3.914317 3.400331 8 H 2.149911 1.098745 2.183062 3.448624 3.897983 9 H 3.417268 3.897232 3.450892 2.168504 1.098005 10 H 2.168937 3.401818 3.930201 3.432000 2.153526 11 O 4.912729 3.798593 2.465644 2.841679 4.260827 12 O 6.541841 5.758112 4.324259 3.808757 4.972198 13 S 5.141821 4.324269 2.890352 2.495232 3.791715 14 C 3.786704 2.528328 1.461302 2.516042 3.806485 15 H 4.815867 3.500697 2.554090 3.531841 4.869932 16 H 3.290603 1.922857 1.559316 2.956449 3.996494 17 C 4.271642 3.800604 2.509504 1.455284 2.490369 18 H 4.706732 4.388097 3.202343 2.060687 2.728014 19 H 4.705741 4.386741 3.202022 2.061633 2.728921 6 7 8 9 10 6 C 0.000000 7 H 2.167945 0.000000 8 H 3.418212 2.488789 0.000000 9 H 2.152227 4.311021 4.995975 0.000000 10 H 1.097303 2.476953 4.310421 2.494196 0.000000 11 O 5.102708 5.900473 4.152782 4.883941 6.175350 12 O 6.210582 7.627586 6.383029 5.063379 7.123586 13 S 4.927677 6.218936 4.967329 4.113220 5.905386 14 C 4.294354 4.678159 2.737560 4.681437 5.391501 15 H 5.384784 5.643074 3.469146 5.696694 6.481345 16 H 4.127252 4.009837 1.777719 5.004584 5.191895 17 C 3.756009 5.369352 4.686144 2.686964 4.642694 18 H 4.026476 5.779401 5.307746 2.657144 4.792287 19 H 4.026481 5.778126 5.306030 2.658938 4.792413 11 12 13 14 15 11 O 0.000000 12 O 2.502841 0.000000 13 S 1.437508 1.433915 0.000000 14 C 1.430902 3.832333 2.527575 0.000000 15 H 1.418891 3.873065 2.839092 1.099072 0.000000 16 H 2.504156 4.908587 3.574322 1.088555 1.718839 17 C 2.470153 2.481978 1.432882 2.918826 3.647832 18 H 3.167633 2.710387 2.039160 3.664308 4.329739 19 H 3.167545 2.711407 2.038112 3.663839 4.386193 16 17 18 19 16 H 0.000000 17 C 3.741520 0.000000 18 H 4.481442 1.091311 0.000000 19 H 4.427107 1.091464 1.773348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.193862 0.319367 -0.000427 2 6 0 2.162791 1.227456 0.000634 3 6 0 0.793657 0.798085 -0.000888 4 6 0 0.536289 -0.613265 -0.001678 5 6 0 1.627864 -1.520193 -0.002359 6 6 0 2.926232 -1.066946 -0.002185 7 1 0 4.238052 0.659063 0.000140 8 1 0 2.372186 2.306063 0.001727 9 1 0 1.412489 -2.596867 -0.002961 10 1 0 3.766547 -1.772597 -0.002805 11 8 0 -1.635793 1.219000 0.000327 12 8 0 -3.271968 -0.674976 0.000785 13 16 0 -1.922708 -0.189583 0.002286 14 6 0 -0.309606 1.756319 -0.000132 15 1 0 -1.087462 2.520153 -0.139618 16 1 0 0.599737 2.339369 0.134399 17 6 0 -0.829458 -1.115840 0.000611 18 1 0 -0.943635 -1.742417 -0.885575 19 1 0 -0.942287 -1.741546 0.887773 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6263031 0.7115179 0.5618650 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 345.2379358601 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000045 0.000080 0.002247 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.292639422706 A.U. after 19 cycles NFock= 18 Conv=0.50D-08 -V/T= 1.0084 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 -0.006715276 -0.000759259 0.000162703 2 6 -0.003646097 -0.002813439 -0.000231524 3 6 -0.013511964 0.055571184 -0.017843639 4 6 -0.032853792 -0.055880284 -0.000030140 5 6 0.015934859 0.013440083 0.001504571 6 6 -0.012239714 -0.009681903 0.000094149 7 1 0.002423664 0.003253529 -0.000097924 8 1 -0.002873933 0.003630305 -0.000234788 9 1 0.001208611 -0.004289890 -0.000094580 10 1 0.005547471 0.000409653 -0.000181435 11 8 0.018041617 0.024358678 0.021877469 12 8 -0.015368292 0.019776834 0.002985334 13 16 0.318650763 0.062990453 -0.009757738 14 6 -0.092596958 -0.076731868 -0.003614861 15 1 0.037413438 -0.046366192 -0.022089015 16 1 0.073572059 -0.052492607 0.024673187 17 6 -0.237595054 0.022765154 0.003099761 18 1 -0.026615065 0.021326526 -0.023413869 19 1 -0.028776339 0.021493042 0.023192340 ------------------------------------------------------------------- Cartesian Forces: Max 0.318650763 RMS 0.059834638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.290254371 RMS 0.037898756 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.22D-01 DEPred=-1.27D-01 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0735D-01 Trust test= 9.56D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09953131 RMS(Int)= 0.00597067 Iteration 2 RMS(Cart)= 0.00645433 RMS(Int)= 0.00077146 Iteration 3 RMS(Cart)= 0.00007249 RMS(Int)= 0.00076897 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00076897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59639 0.00232 0.00434 0.00000 0.00443 2.60082 R2 2.66812 -0.00890 -0.01556 0.00000 -0.01566 2.65247 R3 2.07502 -0.00404 -0.00733 0.00000 -0.00733 2.06769 R4 2.71154 0.00967 0.04865 0.00000 0.04884 2.76038 R5 2.07633 -0.00458 -0.00600 0.00000 -0.00600 2.07033 R6 2.71105 0.02638 0.05955 0.00000 0.05934 2.77038 R7 2.76146 0.04958 0.14841 0.00000 0.14901 2.91047 R8 2.68185 -0.00872 -0.00962 0.00000 -0.00972 2.67213 R9 2.75009 0.05255 0.12548 0.00000 0.12454 2.87463 R10 2.59876 0.00437 0.00705 0.00000 0.00686 2.60562 R11 2.07493 -0.00433 -0.00833 0.00000 -0.00833 2.06660 R12 2.07360 -0.00555 -0.01002 0.00000 -0.01002 2.06359 R13 2.71650 0.06933 0.08044 0.00000 0.08081 2.79730 R14 2.70401 0.11309 0.21906 0.00000 0.21998 2.92400 R15 2.70971 0.00969 0.01478 0.00000 0.01478 2.72448 R16 2.70775 0.29025 0.22685 0.00000 0.22620 2.93395 R17 2.07694 0.04277 0.10987 0.00000 0.10987 2.18682 R18 2.05707 0.03225 0.07013 0.00000 0.07013 2.12720 R19 2.06228 0.03762 0.08054 0.00000 0.08054 2.14282 R20 2.06257 0.03816 0.08112 0.00000 0.08112 2.14369 A1 2.10215 0.00088 0.00238 0.00000 0.00225 2.10440 A2 2.10501 -0.00085 -0.00138 0.00000 -0.00132 2.10369 A3 2.07602 -0.00004 -0.00100 0.00000 -0.00093 2.07509 A4 2.11563 0.01228 0.02468 0.00000 0.02484 2.14047 A5 2.10111 -0.00685 -0.01740 0.00000 -0.01748 2.08363 A6 2.06644 -0.00543 -0.00728 0.00000 -0.00736 2.05908 A7 2.05507 -0.02038 -0.04710 0.00000 -0.04695 2.00811 A8 2.12253 -0.02592 -0.00307 0.00000 -0.00321 2.11933 A9 2.10558 0.04630 0.05017 0.00000 0.05015 2.15574 A10 2.08369 0.00360 0.00615 0.00000 0.00683 2.09052 A11 2.10378 0.02748 0.05159 0.00000 0.05003 2.15381 A12 2.09572 -0.03109 -0.05774 0.00000 -0.05687 2.03885 A13 2.11246 0.00796 0.02022 0.00000 0.01980 2.13226 A14 2.06663 -0.00288 -0.00820 0.00000 -0.00799 2.05865 A15 2.10409 -0.00508 -0.01202 0.00000 -0.01181 2.09228 A16 2.09737 -0.00436 -0.00633 0.00000 -0.00676 2.09061 A17 2.07860 0.00252 0.00322 0.00000 0.00344 2.08204 A18 2.10722 0.00183 0.00311 0.00000 0.00332 2.11054 A19 2.15668 0.04107 0.11327 0.00000 0.11472 2.27141 A20 2.11707 0.05590 0.08082 0.00000 0.08116 2.19823 A21 2.07275 -0.04922 -0.05610 0.00000 -0.05679 2.01596 A22 2.09336 -0.00668 -0.02471 0.00000 -0.02437 2.06899 A23 2.04148 -0.03117 -0.12316 0.00000 -0.12064 1.92084 A24 1.28763 0.07259 0.23195 0.00000 0.23201 1.51963 A25 1.16480 0.03076 0.10838 0.00000 0.10866 1.27347 A26 1.80767 -0.06688 -0.20593 0.00000 -0.20571 1.60195 A27 2.08609 -0.03446 -0.03578 0.00000 -0.03749 2.04860 A28 1.87045 0.00294 -0.01039 0.00000 -0.00943 1.86102 A29 1.87158 0.00051 -0.01421 0.00000 -0.01282 1.85876 A30 1.86740 0.02064 0.04188 0.00000 0.04198 1.90938 A31 1.86581 0.02255 0.04495 0.00000 0.04500 1.91081 A32 1.89661 -0.01199 -0.02805 0.00000 -0.02990 1.86671 A33 3.09529 0.00571 0.02602 0.00000 0.02629 3.12159 A34 2.97247 -0.03611 -0.09755 0.00000 -0.09705 2.87542 A35 3.00312 -0.01906 -0.04022 0.00000 -0.04121 2.96191 A36 2.98877 -0.02276 -0.05343 0.00000 -0.05710 2.93167 D1 -0.00072 -0.00053 -0.00105 0.00000 -0.00098 -0.00170 D2 -3.14130 0.00013 0.00048 0.00000 0.00043 -3.14087 D3 3.14094 -0.00056 -0.00113 0.00000 -0.00106 3.13988 D4 0.00036 0.00010 0.00040 0.00000 0.00035 0.00071 D5 -0.00041 -0.00042 -0.00073 0.00000 -0.00065 -0.00106 D6 -3.14138 0.00007 0.00020 0.00000 0.00016 -3.14123 D7 3.14111 -0.00039 -0.00065 0.00000 -0.00057 3.14054 D8 0.00015 0.00010 0.00028 0.00000 0.00023 0.00038 D9 0.00148 0.00126 0.00236 0.00000 0.00207 0.00355 D10 -3.14131 -0.00016 0.00014 0.00000 0.00012 -3.14119 D11 -3.14110 0.00062 0.00086 0.00000 0.00068 -3.14042 D12 -0.00070 -0.00081 -0.00137 0.00000 -0.00128 -0.00198 D13 -0.00115 -0.00110 -0.00196 0.00000 -0.00168 -0.00283 D14 3.13853 -0.00299 -0.00593 0.00000 -0.00549 3.13304 D15 -3.14156 0.00036 0.00024 0.00000 0.00036 -3.14120 D16 -0.00188 -0.00153 -0.00373 0.00000 -0.00345 -0.00533 D17 -3.13993 0.00198 0.00330 0.00000 0.00306 -3.13687 D18 -0.12766 -0.01155 -0.02867 0.00000 -0.02682 -0.15448 D19 0.00043 0.00047 0.00101 0.00000 0.00086 0.00129 D20 3.01270 -0.01306 -0.03097 0.00000 -0.02901 2.98369 D21 0.00007 0.00023 0.00029 0.00000 0.00026 0.00034 D22 -3.14159 -0.00013 -0.00042 0.00000 -0.00033 3.14126 D23 -3.13962 0.00205 0.00424 0.00000 0.00372 -3.13590 D24 0.00190 0.00169 0.00354 0.00000 0.00312 0.00502 D25 0.00111 0.00091 0.00218 0.00000 0.00210 0.00321 D26 2.12642 0.00676 0.02441 0.00000 0.02399 2.15041 D27 -2.12302 -0.00542 -0.02090 0.00000 -0.02103 -2.14405 D28 3.14078 -0.00095 -0.00182 0.00000 -0.00154 3.13924 D29 -1.01710 0.00489 0.02041 0.00000 0.02035 -0.99675 D30 1.01665 -0.00728 -0.02490 0.00000 -0.02467 0.99198 D31 0.00073 0.00056 0.00110 0.00000 0.00100 0.00173 D32 -3.14150 0.00006 0.00016 0.00000 0.00018 -3.14132 D33 -3.14079 0.00093 0.00182 0.00000 0.00160 -3.13918 D34 0.00017 0.00043 0.00089 0.00000 0.00079 0.00096 D35 -3.14006 -0.00288 -0.00485 0.00000 -0.00493 3.13819 D36 -0.00260 -0.00175 -0.00493 0.00000 -0.00465 -0.00725 D37 0.00184 0.00127 0.00338 0.00000 0.00348 0.00532 D38 3.00429 -0.01917 -0.04177 0.00000 -0.03968 2.96461 D39 0.00105 0.00061 0.00201 0.00000 0.00147 0.00253 D40 -2.12577 0.00347 0.00515 0.00000 0.00595 -2.11981 D41 2.12804 -0.00386 -0.00361 0.00000 -0.00504 2.12300 D42 3.13857 0.00188 0.00218 0.00000 0.00200 3.14057 D43 1.01175 0.00474 0.00533 0.00000 0.00648 1.01823 D44 -1.01763 -0.00260 -0.00343 0.00000 -0.00451 -1.02214 Item Value Threshold Converged? Maximum Force 0.290254 0.000450 NO RMS Force 0.037899 0.000300 NO Maximum Displacement 0.531580 0.001800 NO RMS Displacement 0.103215 0.001200 NO Predicted change in Energy=-9.308549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.751834 2.306665 0.311750 2 6 0 -2.376094 2.267782 0.315213 3 6 0 -1.553790 3.475064 0.311162 4 6 0 -2.301908 4.735831 0.307833 5 6 0 -3.715760 4.713462 0.305218 6 6 0 -4.431332 3.534841 0.306075 7 1 0 -4.334118 1.380294 0.313363 8 1 0 -1.865746 1.298346 0.318942 9 1 0 -4.243573 5.671252 0.303084 10 1 0 -5.523314 3.541280 0.303754 11 8 0 0.586233 4.824520 0.315989 12 8 0 0.571172 7.427455 0.325285 13 16 0 -0.085139 6.143776 0.320428 14 6 0 -0.015520 3.399014 0.314669 15 1 0 1.119231 3.288177 0.116676 16 1 0 -0.128230 2.293239 0.492661 17 6 0 -1.637200 6.104093 0.314254 18 1 0 -2.024481 6.657274 -0.596684 19 1 0 -2.033244 6.650384 1.226154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376293 0.000000 3 C 2.489287 1.460729 0.000000 4 C 2.828983 2.469174 1.466023 0.000000 5 C 2.407076 2.788576 2.491542 1.414032 0.000000 6 C 1.403626 2.414441 2.878168 2.444756 1.378837 7 H 1.094176 2.149767 3.481134 3.922950 3.390051 8 H 2.138711 1.095571 2.198972 3.465063 3.884039 9 H 3.400342 3.882169 3.472498 2.155250 1.093597 10 H 2.159278 3.395132 3.970084 3.435758 2.154360 11 O 5.015818 3.913092 2.529971 2.889514 4.303440 12 O 6.701571 5.942113 4.487434 3.936970 5.073849 13 S 5.307367 4.502425 3.046153 2.626125 3.902235 14 C 3.892721 2.617632 1.540153 2.648527 3.926785 15 H 4.972795 3.646632 2.686595 3.719735 5.044217 16 H 3.628142 2.255001 1.860611 3.274949 4.331626 17 C 4.346508 3.906820 2.630353 1.521189 2.500869 18 H 4.768312 4.496980 3.342484 2.141743 2.729883 19 H 4.759998 4.489383 3.339123 2.140329 2.725923 6 7 8 9 10 6 C 0.000000 7 H 2.156751 0.000000 8 H 3.403573 2.469738 0.000000 9 H 2.144648 4.291926 4.977612 0.000000 10 H 1.092003 2.466605 4.290546 2.484858 0.000000 11 O 5.180669 6.006043 4.294893 4.903484 6.242870 12 O 6.338601 7.786538 6.595801 5.125086 7.228111 13 S 5.069136 6.383153 5.162243 4.185230 6.028848 14 C 4.417909 4.767129 2.799314 4.799962 5.509642 15 H 5.559269 5.780806 3.593108 5.871411 6.649997 16 H 4.482531 4.307565 2.009715 5.327566 5.540779 17 C 3.795826 5.439452 4.811180 2.642093 4.655105 18 H 4.044440 5.831735 5.438904 2.589632 4.770959 19 H 4.037820 5.822462 5.430967 2.587724 4.764236 11 12 13 14 15 11 O 0.000000 12 O 2.602996 0.000000 13 S 1.480270 1.441735 0.000000 14 C 1.547312 4.070953 2.745651 0.000000 15 H 1.638341 4.180611 3.105877 1.157215 0.000000 16 H 2.636105 5.184337 3.854628 1.125665 1.639336 17 C 2.565340 2.574552 1.552581 3.153934 3.945419 18 H 3.317799 2.860178 2.205860 3.934812 4.662898 19 H 3.320217 2.863282 2.207284 3.933627 4.740620 16 17 18 19 16 H 0.000000 17 C 4.102612 0.000000 18 H 4.881315 1.133933 0.000000 19 H 4.811632 1.134393 1.822873 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.266151 0.255301 0.002012 2 6 0 2.261793 1.196282 0.003436 3 6 0 0.845866 0.837328 -0.002401 4 6 0 0.570388 -0.602578 -0.005193 5 6 0 1.643882 -1.522956 -0.005683 6 6 0 2.960898 -1.114720 -0.003213 7 1 0 4.316167 0.563003 0.004922 8 1 0 2.522208 2.260448 0.006848 9 1 0 1.404261 -2.589976 -0.007469 10 1 0 3.774287 -1.843327 -0.003904 11 8 0 -1.650989 1.245329 -0.001396 12 8 0 -3.364996 -0.713677 0.006723 13 16 0 -2.022712 -0.187500 0.003439 14 6 0 -0.255557 1.913867 -0.001159 15 1 0 -1.031488 2.748864 -0.200798 16 1 0 0.561511 2.667259 0.177511 17 6 0 -0.834248 -1.186522 -0.000396 18 1 0 -0.909621 -1.858019 -0.911009 19 1 0 -0.901090 -1.857490 0.911844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4350998 0.6738787 0.5297492 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2857573264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000096 -0.000026 0.004406 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) = 0.175235575801 A.U. after 20 cycles NFock= 19 Conv=0.33D-08 -V/T= 1.0051 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 -0.002013721 -0.000811136 0.000624742 2 6 0.029932087 0.019376918 0.000735713 3 6 0.018085674 0.032448201 -0.023106875 4 6 0.018235701 -0.032130006 -0.000194364 5 6 0.015804579 0.011429383 0.002638509 6 6 -0.008526123 -0.004764388 0.000132738 7 1 0.001930181 0.001052002 -0.000148414 8 1 -0.000631630 0.004577348 -0.000289289 9 1 -0.000489548 -0.001887403 -0.000171106 10 1 0.002639002 0.000917550 -0.000358130 11 8 -0.020500374 -0.020914612 0.032262161 12 8 -0.022115698 0.003086689 0.005787339 13 16 0.185556000 0.021261277 -0.018630910 14 6 -0.079063849 -0.028322743 -0.006470713 15 1 -0.017830208 -0.007786030 -0.027085768 16 1 0.036693475 0.002740929 0.029247664 17 6 -0.140673369 -0.004626716 0.005659489 18 1 -0.006861718 0.002022729 0.002893881 19 1 -0.010170460 0.002330010 -0.003526669 ------------------------------------------------------------------- Cartesian Forces: Max 0.185556000 RMS 0.035830375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138190696 RMS 0.019195405 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01260 0.01348 0.01806 0.01817 0.01827 Eigenvalues --- 0.02017 0.02026 0.02127 0.02158 0.02204 Eigenvalues --- 0.02292 0.02606 0.04584 0.05744 0.06430 Eigenvalues --- 0.08222 0.08479 0.11522 0.12110 0.12656 Eigenvalues --- 0.15998 0.16000 0.16000 0.16002 0.21439 Eigenvalues --- 0.22000 0.22607 0.23787 0.24401 0.24632 Eigenvalues --- 0.25179 0.33635 0.33659 0.33679 0.33685 Eigenvalues --- 0.36906 0.37230 0.37230 0.37262 0.39181 Eigenvalues --- 0.40137 0.40399 0.41963 0.42534 0.44831 Eigenvalues --- 0.48492 0.49809 0.55524 0.87716 1.05547 Eigenvalues --- 1.13686 RFO step: Lambda=-1.11432998D-01 EMin= 1.26027488D-02 Quartic linear search produced a step of 0.58480. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.08824800 RMS(Int)= 0.02126183 Iteration 2 RMS(Cart)= 0.02710236 RMS(Int)= 0.00755262 Iteration 3 RMS(Cart)= 0.00189387 RMS(Int)= 0.00738194 Iteration 4 RMS(Cart)= 0.00004918 RMS(Int)= 0.00738187 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.00738187 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00738187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60082 0.00108 0.00259 0.00209 0.00483 2.60565 R2 2.65247 -0.00210 -0.00916 0.00230 -0.00597 2.64650 R3 2.06769 -0.00192 -0.00429 -0.00360 -0.00789 2.05981 R4 2.76038 -0.03337 0.02856 -0.07767 -0.04979 2.71059 R5 2.07033 -0.00435 -0.00351 -0.00955 -0.01306 2.05727 R6 2.77038 -0.02602 0.03470 -0.07570 -0.04298 2.72740 R7 2.91047 -0.05399 0.08714 -0.13916 -0.05637 2.85410 R8 2.67213 -0.01064 -0.00568 -0.02096 -0.02677 2.64536 R9 2.87463 -0.00963 0.07283 -0.02814 0.04768 2.92232 R10 2.60562 0.00323 0.00401 0.00856 0.01330 2.61892 R11 2.06660 -0.00142 -0.00487 -0.00220 -0.00707 2.05953 R12 2.06359 -0.00263 -0.00586 -0.00492 -0.01078 2.05281 R13 2.79730 0.01114 0.04726 0.00523 0.05298 2.85029 R14 2.92400 0.00593 0.12865 -0.01624 0.10940 3.03339 R15 2.72448 -0.00730 0.00864 -0.00848 0.00016 2.72465 R16 2.93395 0.13819 0.13228 0.07944 0.21627 3.15023 R17 2.18682 -0.01210 0.06425 -0.03967 0.02458 2.21140 R18 2.12720 -0.00174 0.04101 -0.01400 0.02701 2.15421 R19 2.14282 0.00101 0.04710 -0.00879 0.03832 2.18114 R20 2.14369 0.00184 0.04744 -0.00694 0.04050 2.18419 A1 2.10440 -0.00327 0.00131 -0.00770 -0.00658 2.09782 A2 2.10369 0.00053 -0.00077 -0.00073 -0.00140 2.10229 A3 2.07509 0.00275 -0.00054 0.00843 0.00798 2.08307 A4 2.14047 0.00338 0.01452 -0.00273 0.01000 2.15047 A5 2.08363 -0.00006 -0.01022 0.00822 -0.00111 2.08252 A6 2.05908 -0.00332 -0.00430 -0.00551 -0.00892 2.05016 A7 2.00811 0.00546 -0.02746 0.02821 0.00376 2.01188 A8 2.11933 -0.03249 -0.00187 -0.06140 -0.05621 2.06312 A9 2.15574 0.02701 0.02933 0.03310 0.05203 2.20777 A10 2.09052 0.00350 0.00399 0.00348 0.00657 2.09709 A11 2.15381 0.01220 0.02926 0.02433 0.05130 2.20510 A12 2.03885 -0.01571 -0.03326 -0.02794 -0.05829 1.98055 A13 2.13226 -0.00148 0.01158 -0.00651 0.00439 2.13665 A14 2.05865 0.00213 -0.00467 0.00864 0.00430 2.06294 A15 2.09228 -0.00064 -0.00691 -0.00214 -0.00870 2.08358 A16 2.09061 -0.00759 -0.00395 -0.01482 -0.01835 2.07226 A17 2.08204 0.00476 0.00201 0.01135 0.01314 2.09518 A18 2.11054 0.00283 0.00194 0.00346 0.00517 2.11571 A19 2.27141 0.01565 0.06709 0.03439 0.08924 2.36064 A20 2.19823 0.04560 0.04746 0.10815 0.15496 2.35319 A21 2.01596 -0.03372 -0.03321 -0.05706 -0.08924 1.92672 A22 2.06899 -0.01186 -0.01425 -0.05103 -0.06590 2.00309 A23 1.92084 -0.00044 -0.07055 -0.01207 -0.06340 1.85744 A24 1.51963 0.03029 0.13568 0.15465 0.31025 1.82988 A25 1.27347 0.00343 0.06355 0.01643 0.10513 1.37860 A26 1.60195 -0.02282 -0.12030 -0.06994 -0.18630 1.41565 A27 2.04860 -0.02071 -0.02193 -0.02282 -0.04019 2.00841 A28 1.86102 0.00457 -0.00551 0.00228 -0.00548 1.85554 A29 1.85876 0.00086 -0.00750 -0.01516 -0.02124 1.83751 A30 1.90938 0.00999 0.02455 0.02346 0.04604 1.95542 A31 1.91081 0.01283 0.02631 0.03618 0.06090 1.97171 A32 1.86671 -0.00738 -0.01749 -0.02713 -0.04638 1.82032 A33 3.12159 0.00747 0.01538 0.08471 0.12395 3.24553 A34 2.87542 -0.01939 -0.05676 -0.05350 -0.08117 2.79425 A35 2.96191 -0.03076 -0.02410 -0.26198 -0.27295 2.68896 A36 2.93167 -0.03328 -0.03339 -0.27268 -0.32476 2.60690 D1 -0.00170 -0.00083 -0.00057 -0.00743 -0.00699 -0.00869 D2 -3.14087 0.00007 0.00025 -0.00003 0.00014 -3.14073 D3 3.13988 -0.00088 -0.00062 -0.00751 -0.00722 3.13266 D4 0.00071 0.00001 0.00021 -0.00010 -0.00008 0.00062 D5 -0.00106 -0.00079 -0.00038 -0.00677 -0.00626 -0.00732 D6 -3.14123 0.00006 0.00009 0.00082 0.00054 -3.14069 D7 3.14054 -0.00073 -0.00033 -0.00670 -0.00603 3.13451 D8 0.00038 0.00012 0.00014 0.00089 0.00076 0.00114 D9 0.00355 0.00214 0.00121 0.01871 0.01751 0.02106 D10 -3.14119 -0.00081 0.00007 -0.00859 -0.00859 3.13340 D11 -3.14042 0.00126 0.00040 0.01142 0.01050 -3.12992 D12 -0.00198 -0.00169 -0.00075 -0.01588 -0.01560 -0.01758 D13 -0.00283 -0.00192 -0.00098 -0.01660 -0.01537 -0.01820 D14 3.13304 -0.00515 -0.00321 -0.04514 -0.04369 3.08935 D15 -3.14120 0.00122 0.00021 0.01153 0.01347 -3.12773 D16 -0.00533 -0.00201 -0.00202 -0.01701 -0.01485 -0.02018 D17 -3.13687 0.00373 0.00179 0.03390 0.03112 -3.10575 D18 -0.15448 -0.01615 -0.01568 -0.14362 -0.13901 -0.29349 D19 0.00129 0.00047 0.00050 0.00421 0.00164 0.00293 D20 2.98369 -0.01941 -0.01697 -0.17331 -0.16850 2.81520 D21 0.00034 0.00045 0.00015 0.00378 0.00331 0.00365 D22 3.14126 -0.00015 -0.00019 -0.00137 -0.00111 3.14015 D23 -3.13590 0.00339 0.00217 0.03032 0.02785 -3.10805 D24 0.00502 0.00279 0.00182 0.02517 0.02343 0.02845 D25 0.00321 0.00138 0.00123 0.01244 0.01335 0.01657 D26 2.15041 0.00395 0.01403 0.02950 0.04171 2.19212 D27 -2.14405 -0.00198 -0.01230 -0.00732 -0.02216 -2.16620 D28 3.13924 -0.00171 -0.00090 -0.01523 -0.01317 3.12607 D29 -0.99675 0.00087 0.01190 0.00183 0.01519 -0.98156 D30 0.99198 -0.00506 -0.01443 -0.03499 -0.04868 0.94330 D31 0.00173 0.00096 0.00058 0.00850 0.00801 0.00974 D32 -3.14132 0.00010 0.00010 0.00079 0.00114 -3.14018 D33 -3.13918 0.00157 0.00094 0.01374 0.01248 -3.12670 D34 0.00096 0.00071 0.00046 0.00603 0.00561 0.00657 D35 3.13819 -0.00541 -0.00289 -0.03677 -0.04070 3.09750 D36 -0.00725 -0.00217 -0.00272 -0.01777 -0.01467 -0.02192 D37 0.00532 0.00185 0.00203 0.01411 0.01470 0.02002 D38 2.96461 -0.03008 -0.02320 -0.26125 -0.26118 2.70343 D39 0.00253 0.00043 0.00086 0.00345 -0.00040 0.00212 D40 -2.11981 0.00121 0.00348 -0.00225 -0.00036 -2.12017 D41 2.12300 -0.00300 -0.00295 -0.00381 -0.00982 2.11318 D42 3.14057 0.00356 0.00117 0.02133 0.02046 -3.12215 D43 1.01823 0.00434 0.00379 0.01563 0.02051 1.03874 D44 -1.02214 0.00013 -0.00264 0.01407 0.01105 -1.01109 Item Value Threshold Converged? Maximum Force 0.138191 0.000450 NO RMS Force 0.019195 0.000300 NO Maximum Displacement 0.528224 0.001800 NO RMS Displacement 0.102799 0.001200 NO Predicted change in Energy=-7.109329D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.748881 2.322036 0.318263 2 6 0 -2.370403 2.291943 0.329320 3 6 0 -1.558467 3.474033 0.299741 4 6 0 -2.285529 4.720709 0.284384 5 6 0 -3.685368 4.718314 0.276392 6 6 0 -4.426455 3.547277 0.286939 7 1 0 -4.321830 1.394890 0.333537 8 1 0 -1.858316 1.331531 0.352908 9 1 0 -4.201938 5.677917 0.266203 10 1 0 -5.512526 3.568139 0.279137 11 8 0 0.561047 4.791141 0.339148 12 8 0 0.558339 7.514263 0.407739 13 16 0 -0.006095 6.188707 0.351471 14 6 0 -0.057330 3.309881 0.326641 15 1 0 0.988443 3.119678 -0.162849 16 1 0 0.113236 2.241292 0.685155 17 6 0 -1.672062 6.139857 0.317551 18 1 0 -2.103290 6.700888 -0.594308 19 1 0 -2.157223 6.660251 1.228451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378851 0.000000 3 C 2.474945 1.434381 0.000000 4 C 2.810014 2.430664 1.443280 0.000000 5 C 2.397485 2.760291 2.464242 1.399863 0.000000 6 C 1.400465 2.409359 2.868952 2.441417 1.385875 7 H 1.090002 2.147741 3.458346 3.900002 3.384302 8 H 2.134604 1.088660 2.164036 3.416685 3.848931 9 H 3.386725 3.850107 3.441826 2.142241 1.089856 10 H 2.159803 3.391775 3.955233 3.426654 2.159032 11 O 4.967131 3.852205 2.495729 2.847974 4.247502 12 O 6.746804 5.988013 4.562454 3.988326 5.083663 13 S 5.381514 4.557983 3.127617 2.712073 3.962920 14 C 3.821447 2.527154 1.510324 2.637630 3.892154 15 H 4.828036 3.494169 2.612720 3.671813 4.959140 16 H 3.880344 2.509510 2.112530 3.473067 4.553253 17 C 4.346140 3.910787 2.668303 1.546423 2.464930 18 H 4.766036 4.512563 3.392455 2.174033 2.681732 19 H 4.709770 4.464975 3.372388 2.160914 2.648162 6 7 8 9 10 6 C 0.000000 7 H 2.155432 0.000000 8 H 3.392524 2.464404 0.000000 9 H 2.142537 4.285234 4.938740 0.000000 10 H 1.086299 2.478655 4.284987 2.483742 0.000000 11 O 5.140535 5.947860 4.221660 4.845380 6.195775 12 O 6.371793 7.827406 6.638479 5.104158 7.241812 13 S 5.149845 6.450316 5.198354 4.227679 6.098638 14 C 4.375750 4.674740 2.675464 4.773784 5.461512 15 H 5.450346 5.605380 3.401104 5.802475 6.531391 16 H 4.740566 4.528779 2.196604 5.532326 5.794357 17 C 3.782736 5.434726 4.812062 2.572216 4.622161 18 H 4.014842 5.825498 5.457767 2.488226 4.711678 19 H 3.965662 5.762849 5.408436 2.464094 4.660517 11 12 13 14 15 11 O 0.000000 12 O 2.723987 0.000000 13 S 1.508308 1.441822 0.000000 14 C 1.605203 4.249994 2.879389 0.000000 15 H 1.796791 4.452296 3.266890 1.170222 0.000000 16 H 2.611893 5.298990 3.963290 1.139959 1.502218 17 C 2.608884 2.621414 1.667027 3.258251 4.053461 18 H 3.408396 2.958031 2.356916 4.066082 4.750793 19 H 3.416639 2.962631 2.370400 4.055587 4.936252 16 17 18 19 16 H 0.000000 17 C 4.303629 0.000000 18 H 5.141790 1.154210 0.000000 19 H 4.997735 1.155825 1.824009 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.270878 0.206356 0.027649 2 6 0 2.270617 1.155407 0.024730 3 6 0 0.875231 0.826087 -0.018822 4 6 0 0.575464 -0.585651 -0.032697 5 6 0 1.613344 -1.525002 -0.026339 6 6 0 2.949062 -1.156297 -0.002597 7 1 0 4.318123 0.507567 0.053229 8 1 0 2.536974 2.210731 0.047668 9 1 0 1.350705 -2.582696 -0.035829 10 1 0 3.739049 -1.901922 0.000627 11 8 0 -1.579562 1.276117 -0.007432 12 8 0 -3.409002 -0.741348 0.048148 13 16 0 -2.099444 -0.139716 0.004010 14 6 0 -0.125870 1.956894 -0.006514 15 1 0 -0.766812 2.799124 -0.505774 16 1 0 0.462394 2.863818 0.355344 17 6 0 -0.833060 -1.223679 -0.012609 18 1 0 -0.881180 -1.931959 -0.922678 19 1 0 -0.833626 -1.932041 0.900712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3664593 0.6655618 0.5217685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5520777300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000162 0.000253 0.007191 Ang= 0.82 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) = 0.866398292056E-01 A.U. after 20 cycles NFock= 19 Conv=0.38D-08 -V/T= 1.0025 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 -0.008490493 -0.000107515 0.000358755 2 6 0.025845982 0.010131873 -0.000651236 3 6 0.011471023 0.011714513 -0.019464776 4 6 0.032791454 -0.000379000 0.001082804 5 6 -0.002053213 0.005517193 0.002042758 6 6 -0.001451823 -0.004325956 0.000386783 7 1 0.000603033 -0.000459152 -0.000019966 8 1 0.000161155 -0.001011785 -0.000127241 9 1 -0.002418393 0.000153298 -0.000325874 10 1 -0.000244938 0.000863355 -0.000461081 11 8 -0.026857527 -0.047307885 0.035608397 12 8 -0.019806227 -0.001395783 0.005465270 13 16 0.101331163 0.013886031 -0.015253564 14 6 -0.007696082 0.011754886 -0.015854008 15 1 -0.037312321 -0.000377919 -0.027381486 16 1 0.009914532 0.027110335 0.032224265 17 6 -0.091540152 -0.014823592 0.002991489 18 1 0.008450562 -0.006156783 0.014727004 19 1 0.007302263 -0.004786111 -0.015348295 ------------------------------------------------------------------- Cartesian Forces: Max 0.101331163 RMS 0.023578828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063291601 RMS 0.013599114 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.86D-02 DEPred=-7.11D-02 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-01 DXNew= 8.4853D-01 2.3672D+00 Trust test= 1.25D+00 RLast= 7.89D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01134 0.01377 0.01811 0.01818 0.01827 Eigenvalues --- 0.02014 0.02027 0.02127 0.02157 0.02207 Eigenvalues --- 0.02290 0.02614 0.04441 0.05665 0.06545 Eigenvalues --- 0.08361 0.08734 0.10369 0.12202 0.12387 Eigenvalues --- 0.15968 0.15999 0.16000 0.16014 0.19559 Eigenvalues --- 0.22012 0.22616 0.23798 0.24115 0.24633 Eigenvalues --- 0.25282 0.33656 0.33670 0.33684 0.33708 Eigenvalues --- 0.37202 0.37229 0.37231 0.38699 0.39164 Eigenvalues --- 0.40064 0.40782 0.42099 0.42995 0.46428 Eigenvalues --- 0.48452 0.50226 0.58813 0.76283 1.05535 Eigenvalues --- 1.12001 RFO step: Lambda=-5.89226994D-02 EMin= 1.13387749D-02 Quartic linear search produced a step of 0.73317. Iteration 1 RMS(Cart)= 0.08418919 RMS(Int)= 0.05483200 Iteration 2 RMS(Cart)= 0.05578108 RMS(Int)= 0.02535823 Iteration 3 RMS(Cart)= 0.01443491 RMS(Int)= 0.02270121 Iteration 4 RMS(Cart)= 0.00109256 RMS(Int)= 0.02268738 Iteration 5 RMS(Cart)= 0.00008535 RMS(Int)= 0.02268731 Iteration 6 RMS(Cart)= 0.00000654 RMS(Int)= 0.02268731 Iteration 7 RMS(Cart)= 0.00000051 RMS(Int)= 0.02268731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60565 0.00740 0.00354 0.01682 0.02057 2.62622 R2 2.64650 -0.00030 -0.00438 0.00012 -0.00190 2.64460 R3 2.05981 0.00007 -0.00578 0.00163 -0.00415 2.05565 R4 2.71059 -0.01752 -0.03650 -0.00356 -0.04207 2.66852 R5 2.05727 0.00097 -0.00957 0.00817 -0.00140 2.05587 R6 2.72740 -0.02399 -0.03151 -0.02686 -0.06360 2.66381 R7 2.85410 -0.04306 -0.04133 -0.04029 -0.09341 2.76069 R8 2.64536 0.00662 -0.01963 0.02847 0.00863 2.65399 R9 2.92232 -0.02484 0.03496 -0.03574 0.00684 2.92915 R10 2.61892 0.00400 0.00975 0.00811 0.02003 2.63895 R11 2.05953 0.00128 -0.00518 0.00471 -0.00047 2.05906 R12 2.05281 0.00026 -0.00790 0.00277 -0.00514 2.04767 R13 2.85029 0.00082 0.03885 0.00642 0.04602 2.89631 R14 3.03339 -0.03896 0.08021 -0.06791 0.00384 3.03724 R15 2.72465 -0.00882 0.00012 -0.00526 -0.00514 2.71951 R16 3.15023 0.06329 0.15856 0.04189 0.21268 3.36291 R17 2.21140 -0.02183 0.01802 -0.03370 -0.01568 2.19572 R18 2.15421 -0.01380 0.01980 -0.02716 -0.00736 2.14685 R19 2.18114 -0.01778 0.02809 -0.04135 -0.01325 2.16789 R20 2.18419 -0.01732 0.02969 -0.04093 -0.01124 2.17296 A1 2.09782 -0.00292 -0.00482 -0.00480 -0.01017 2.08765 A2 2.10229 0.00068 -0.00103 0.00111 0.00036 2.10265 A3 2.08307 0.00223 0.00585 0.00369 0.00981 2.09289 A4 2.15047 -0.00122 0.00733 -0.00965 -0.00727 2.14320 A5 2.08252 0.00026 -0.00081 -0.00279 -0.00112 2.08140 A6 2.05016 0.00095 -0.00654 0.01238 0.00829 2.05845 A7 2.01188 0.00976 0.00276 0.02287 0.03411 2.04599 A8 2.06312 -0.01621 -0.04121 -0.00415 -0.02744 2.03568 A9 2.20777 0.00638 0.03815 -0.01906 -0.00774 2.20003 A10 2.09709 -0.00048 0.00482 -0.00970 -0.00820 2.08889 A11 2.20510 0.00071 0.03761 -0.01028 0.02257 2.22767 A12 1.98055 -0.00031 -0.04274 0.01926 -0.01586 1.96470 A13 2.13665 -0.00296 0.00322 -0.00620 -0.00438 2.13227 A14 2.06294 0.00361 0.00315 0.01207 0.01587 2.07881 A15 2.08358 -0.00064 -0.00638 -0.00589 -0.01152 2.07206 A16 2.07226 -0.00222 -0.01345 0.00717 -0.00473 2.06752 A17 2.09518 0.00199 0.00964 -0.00120 0.00767 2.10286 A18 2.11571 0.00022 0.00379 -0.00601 -0.00302 2.11270 A19 2.36064 0.00169 0.06542 -0.01421 0.01969 2.38034 A20 2.35319 0.03446 0.11362 0.07268 0.18354 2.53673 A21 1.92672 -0.02109 -0.06543 -0.03263 -0.09340 1.83332 A22 2.00309 -0.01343 -0.04831 -0.04001 -0.09142 1.91167 A23 1.85744 0.01554 -0.04648 0.04949 0.05004 1.90748 A24 1.82988 0.00856 0.22746 0.01584 0.30118 2.13106 A25 1.37860 0.00774 0.07708 0.11126 0.25069 1.62929 A26 1.41565 -0.00018 -0.13659 0.07173 -0.05019 1.36546 A27 2.00841 -0.00331 -0.02946 0.02595 0.00808 2.01649 A28 1.85554 0.00472 -0.00402 0.02272 0.01055 1.86609 A29 1.83751 0.00175 -0.01557 0.00892 -0.00520 1.83231 A30 1.95542 -0.00115 0.03376 -0.03131 -0.00123 1.95419 A31 1.97171 0.00008 0.04465 -0.03265 0.00883 1.98053 A32 1.82032 -0.00157 -0.03401 0.00960 -0.02430 1.79603 A33 3.24553 0.00838 0.09087 0.08756 0.25099 3.49652 A34 2.79425 0.00756 -0.05951 0.18299 0.20050 2.99475 A35 2.68896 -0.03694 -0.20012 -0.27949 -0.41629 2.27268 A36 2.60690 -0.04350 -0.23811 -0.31170 -0.53146 2.07545 D1 -0.00869 -0.00062 -0.00513 -0.00456 -0.00692 -0.01561 D2 -3.14073 0.00033 0.00011 0.00232 0.00161 -3.13912 D3 3.13266 -0.00079 -0.00529 -0.00522 -0.00773 3.12493 D4 0.00062 0.00016 -0.00006 0.00166 0.00080 0.00142 D5 -0.00732 -0.00085 -0.00459 -0.00642 -0.00816 -0.01548 D6 -3.14069 -0.00006 0.00039 -0.00039 -0.00083 -3.14152 D7 3.13451 -0.00068 -0.00442 -0.00577 -0.00735 3.12716 D8 0.00114 0.00011 0.00056 0.00026 -0.00003 0.00112 D9 0.02106 0.00215 0.01284 0.01534 0.02125 0.04231 D10 3.13340 -0.00008 -0.00630 0.00347 -0.00457 3.12883 D11 -3.12992 0.00122 0.00770 0.00851 0.01278 -3.11714 D12 -0.01758 -0.00101 -0.01143 -0.00336 -0.01304 -0.03062 D13 -0.01820 -0.00209 -0.01127 -0.01526 -0.01977 -0.03798 D14 3.08935 -0.00559 -0.03203 -0.04287 -0.05769 3.03166 D15 -3.12773 0.00078 0.00987 -0.00262 0.00906 -3.11867 D16 -0.02018 -0.00271 -0.01089 -0.03023 -0.02886 -0.04904 D17 -3.10575 0.00370 0.02282 0.02946 0.04510 -3.06066 D18 -0.29349 -0.01950 -0.10192 -0.18139 -0.22534 -0.51883 D19 0.00293 0.00118 0.00120 0.01692 0.01742 0.02035 D20 2.81520 -0.02202 -0.12354 -0.19393 -0.25301 2.56219 D21 0.00365 0.00060 0.00243 0.00510 0.00496 0.00861 D22 3.14015 -0.00008 -0.00081 -0.00034 -0.00023 3.13992 D23 -3.10805 0.00365 0.02042 0.02982 0.03676 -3.07128 D24 0.02845 0.00297 0.01718 0.02438 0.03157 0.06003 D25 0.01657 0.00095 0.00979 0.00870 0.01563 0.03220 D26 2.19212 0.00085 0.03058 0.00325 0.02794 2.22006 D27 -2.16620 0.00170 -0.01624 0.02673 0.00284 -2.16336 D28 3.12607 -0.00235 -0.00966 -0.01778 -0.01997 3.10610 D29 -0.98156 -0.00245 0.01113 -0.02322 -0.00766 -0.98922 D30 0.94330 -0.00160 -0.03569 0.00026 -0.03276 0.91054 D31 0.00974 0.00086 0.00587 0.00614 0.00920 0.01894 D32 -3.14018 0.00007 0.00084 0.00006 0.00189 -3.13829 D33 -3.12670 0.00154 0.00915 0.01159 0.01429 -3.11241 D34 0.00657 0.00075 0.00411 0.00551 0.00698 0.01355 D35 3.09750 -0.00653 -0.02984 -0.03476 -0.06191 3.03558 D36 -0.02192 -0.00323 -0.01076 -0.03589 -0.01321 -0.03514 D37 0.02002 0.00224 0.01078 0.01930 0.00558 0.02560 D38 2.70343 -0.03181 -0.19149 -0.24639 -0.32635 2.37708 D39 0.00212 0.00144 -0.00030 0.01915 0.00333 0.00545 D40 -2.12017 -0.00145 -0.00026 -0.00615 -0.01618 -2.13635 D41 2.11318 0.00130 -0.00720 0.02518 0.00979 2.12297 D42 -3.12215 0.00332 0.01500 0.01670 0.02875 -3.09340 D43 1.03874 0.00043 0.01503 -0.00860 0.00924 1.04799 D44 -1.01109 0.00318 0.00810 0.02273 0.03521 -0.97588 Item Value Threshold Converged? Maximum Force 0.063292 0.000450 NO RMS Force 0.013599 0.000300 NO Maximum Displacement 0.722430 0.001800 NO RMS Displacement 0.132688 0.001200 NO Predicted change in Energy=-8.225225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.743202 2.315462 0.325736 2 6 0 -2.353684 2.301641 0.346020 3 6 0 -1.576087 3.478797 0.285011 4 6 0 -2.266903 4.707140 0.253457 5 6 0 -3.671213 4.715084 0.236804 6 6 0 -4.421745 3.537685 0.260632 7 1 0 -4.304693 1.384370 0.359090 8 1 0 -1.832119 1.348121 0.394351 9 1 0 -4.195620 5.669925 0.214016 10 1 0 -5.504859 3.564918 0.244139 11 8 0 0.576847 4.753818 0.374239 12 8 0 0.525816 7.586263 0.527121 13 16 0 0.111195 6.213735 0.403528 14 6 0 -0.125874 3.308951 0.332370 15 1 0 0.606149 2.900685 -0.472319 16 1 0 0.362935 2.443071 0.881880 17 6 0 -1.664693 6.133788 0.321589 18 1 0 -2.079408 6.714479 -0.576669 19 1 0 -2.187490 6.634817 1.214827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389735 0.000000 3 C 2.459958 1.412118 0.000000 4 C 2.811549 2.408843 1.409627 0.000000 5 C 2.402348 2.751821 2.433163 1.404431 0.000000 6 C 1.399460 2.410803 2.846371 2.451738 1.396472 7 H 1.087804 2.155920 3.440553 3.899301 3.392625 8 H 2.143058 1.087918 2.148788 3.389970 3.839730 9 H 3.386678 3.841288 3.415850 2.156029 1.089607 10 H 2.161303 3.396491 3.929928 3.433528 2.164530 11 O 4.960924 3.821254 2.503751 2.846697 4.250459 12 O 6.785751 6.020926 4.620377 4.020388 5.093427 13 S 5.482606 4.624221 3.215720 2.819167 4.071899 14 C 3.751284 2.444995 1.460893 2.558351 3.815202 15 H 4.460520 3.128761 2.381159 3.470513 4.700077 16 H 4.145593 2.772574 2.277892 3.526609 4.674668 17 C 4.347394 3.893669 2.656721 1.550040 2.458868 18 H 4.788935 4.516606 3.386069 2.180293 2.682007 19 H 4.676275 4.422540 3.346466 2.155569 2.615978 6 7 8 9 10 6 C 0.000000 7 H 2.158740 0.000000 8 H 3.393852 2.473091 0.000000 9 H 2.144704 4.289397 4.929163 0.000000 10 H 1.083581 2.491666 4.292525 2.479127 0.000000 11 O 5.145660 5.931513 4.171606 4.862238 6.198190 12 O 6.398465 7.862921 6.670225 5.105128 7.253987 13 S 5.265854 6.544067 5.239347 4.345147 6.211417 14 C 4.302554 4.600789 2.599994 4.706489 5.385794 15 H 5.120811 5.206422 3.017735 5.585404 6.188614 16 H 4.947453 4.814656 2.500972 5.624860 6.008016 17 C 3.787454 5.433965 4.789148 2.575331 4.620819 18 H 4.034803 5.851291 5.459106 2.488901 4.725164 19 H 3.936320 5.725559 5.361774 2.442381 4.622927 11 12 13 14 15 11 O 0.000000 12 O 2.837026 0.000000 13 S 1.532660 1.439103 0.000000 14 C 1.607237 4.331053 2.915310 0.000000 15 H 2.037553 4.791657 3.462425 1.161922 0.000000 16 H 2.375503 5.157985 3.809213 1.136065 1.449972 17 C 2.632791 2.636333 1.779574 3.216797 4.029884 18 H 3.435711 2.960667 2.451587 4.029922 4.665634 19 H 3.447652 2.956385 2.473756 4.011281 4.959297 16 17 18 19 16 H 0.000000 17 C 4.248129 0.000000 18 H 5.131992 1.147196 0.000000 19 H 4.917953 1.149879 1.796521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288264 0.191082 0.069497 2 6 0 2.273550 1.140590 0.057052 3 6 0 0.906849 0.798291 -0.037994 4 6 0 0.586407 -0.574069 -0.069504 5 6 0 1.615892 -1.529221 -0.053001 6 6 0 2.963804 -1.168681 0.004241 7 1 0 4.330219 0.497941 0.128511 8 1 0 2.532489 2.196124 0.105688 9 1 0 1.357477 -2.587490 -0.076052 10 1 0 3.743656 -1.920946 0.013041 11 8 0 -1.543036 1.314415 -0.016729 12 8 0 -3.423690 -0.806507 0.099658 13 16 0 -2.187442 -0.076034 0.004172 14 6 0 -0.047845 1.903975 -0.022738 15 1 0 -0.289869 2.694634 -0.839039 16 1 0 0.162745 2.875897 0.526502 17 6 0 -0.823129 -1.217976 -0.034620 18 1 0 -0.886343 -1.931812 -0.930444 19 1 0 -0.800252 -1.935027 0.864010 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3678846 0.6524675 0.5146823 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 335.8671188794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000246 0.001103 0.003500 Ang= 0.42 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) = 0.117928739937E-01 A.U. after 19 cycles NFock= 18 Conv=0.49D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002334643 0.000672525 -0.000609700 2 6 0.004648359 -0.003876820 -0.002795285 3 6 -0.001510093 0.000043364 0.000823564 4 6 0.016457853 0.028700567 0.003703683 5 6 -0.007923682 -0.002689956 -0.000340630 6 6 0.006661574 0.001756104 0.000560352 7 1 0.000336746 -0.000626069 0.000241051 8 1 -0.000348122 -0.002320683 0.000400509 9 1 -0.001010121 0.000219025 -0.000434902 10 1 -0.001470100 0.000761124 -0.000309704 11 8 -0.030970964 -0.066956353 0.014424096 12 8 -0.015480558 -0.003724920 0.002575629 13 16 0.040849236 0.007179094 -0.006000838 14 6 0.062708367 0.030279019 -0.024496927 15 1 -0.031525570 0.014062126 -0.008591959 16 1 -0.012719596 0.028236758 0.022362013 17 6 -0.052460900 -0.019112938 -0.001691703 18 1 0.011871307 -0.007673120 0.014311729 19 1 0.014220906 -0.004928848 -0.014130977 ------------------------------------------------------------------- Cartesian Forces: Max 0.066956353 RMS 0.019231735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068256333 RMS 0.010449207 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.48D-02 DEPred=-8.23D-02 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 1.4270D+00 3.1146D+00 Trust test= 9.10D-01 RLast= 1.04D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01389 0.01810 0.01821 0.01832 0.02012 Eigenvalues --- 0.02025 0.02124 0.02155 0.02207 0.02289 Eigenvalues --- 0.02564 0.03533 0.04358 0.05543 0.06459 Eigenvalues --- 0.07848 0.08605 0.09679 0.12269 0.12412 Eigenvalues --- 0.15941 0.15999 0.16002 0.16014 0.19325 Eigenvalues --- 0.22004 0.22619 0.23606 0.23898 0.24614 Eigenvalues --- 0.25018 0.33652 0.33665 0.33685 0.33705 Eigenvalues --- 0.36302 0.37226 0.37231 0.37317 0.39089 Eigenvalues --- 0.39680 0.40349 0.41418 0.42574 0.43723 Eigenvalues --- 0.48418 0.49956 0.53609 0.72409 1.05327 Eigenvalues --- 1.10937 RFO step: Lambda=-3.12341981D-02 EMin= 1.38881230D-02 Quartic linear search produced a step of 0.34498. Iteration 1 RMS(Cart)= 0.06629215 RMS(Int)= 0.01209580 Iteration 2 RMS(Cart)= 0.01049890 RMS(Int)= 0.00861442 Iteration 3 RMS(Cart)= 0.00026312 RMS(Int)= 0.00861150 Iteration 4 RMS(Cart)= 0.00000636 RMS(Int)= 0.00861150 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00861150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62622 0.00103 0.00710 0.00062 0.00783 2.63405 R2 2.64460 0.00123 -0.00066 0.00204 0.00215 2.64675 R3 2.05565 0.00037 -0.00143 -0.00020 -0.00163 2.05402 R4 2.66852 0.00155 -0.01451 0.00573 -0.00939 2.65913 R5 2.05587 0.00188 -0.00048 0.00378 0.00329 2.05916 R6 2.66381 -0.00515 -0.02194 -0.00743 -0.03114 2.63267 R7 2.76069 -0.00629 -0.03223 -0.01367 -0.04958 2.71111 R8 2.65399 0.00473 0.00298 0.00710 0.00996 2.66395 R9 2.92915 -0.03133 0.00236 -0.06805 -0.06350 2.86565 R10 2.63895 -0.00272 0.00691 -0.00605 0.00152 2.64047 R11 2.05906 0.00069 -0.00016 0.00024 0.00008 2.05914 R12 2.04767 0.00149 -0.00177 0.00307 0.00130 2.04897 R13 2.89631 -0.00003 0.01588 0.00514 0.02126 2.91757 R14 3.03724 -0.06826 0.00133 -0.14250 -0.14369 2.89355 R15 2.71951 -0.00779 -0.00177 -0.00841 -0.01018 2.70933 R16 3.36291 0.01831 0.07337 0.04368 0.12072 3.48363 R17 2.19572 -0.01885 -0.00541 -0.04449 -0.04990 2.14582 R18 2.14685 -0.01618 -0.00254 -0.03823 -0.04077 2.10608 R19 2.16789 -0.01938 -0.00457 -0.04495 -0.04952 2.11837 R20 2.17296 -0.01959 -0.00388 -0.04557 -0.04945 2.12351 A1 2.08765 -0.00017 -0.00351 0.00003 -0.00366 2.08399 A2 2.10265 -0.00055 0.00012 -0.00369 -0.00348 2.09916 A3 2.09289 0.00072 0.00338 0.00367 0.00714 2.10003 A4 2.14320 -0.00427 -0.00251 -0.01512 -0.01917 2.12403 A5 2.08140 0.00066 -0.00039 -0.00073 -0.00033 2.08108 A6 2.05845 0.00360 0.00286 0.01585 0.01948 2.07793 A7 2.04599 0.00496 0.01177 0.01612 0.03077 2.07676 A8 2.03568 -0.00005 -0.00947 -0.00092 -0.00432 2.03136 A9 2.20003 -0.00490 -0.00267 -0.01392 -0.02569 2.17433 A10 2.08889 -0.00103 -0.00283 -0.00392 -0.00770 2.08119 A11 2.22767 -0.00769 0.00779 -0.02029 -0.01437 2.21330 A12 1.96470 0.00867 -0.00547 0.02465 0.02207 1.98677 A13 2.13227 -0.00262 -0.00151 -0.00914 -0.01124 2.12102 A14 2.07881 0.00212 0.00547 0.00739 0.01314 2.09195 A15 2.07206 0.00050 -0.00397 0.00176 -0.00189 2.07017 A16 2.06752 0.00311 -0.00163 0.01215 0.01093 2.07845 A17 2.10286 -0.00080 0.00265 -0.00188 0.00057 2.10343 A18 2.11270 -0.00231 -0.00104 -0.01022 -0.01146 2.10124 A19 2.38034 -0.00440 0.00679 -0.01150 -0.01488 2.36545 A20 2.53673 0.02071 0.06332 0.08932 0.15093 2.68765 A21 1.83332 -0.00478 -0.03222 -0.01586 -0.04697 1.78634 A22 1.91167 -0.01601 -0.03154 -0.07410 -0.10600 1.80567 A23 1.90748 0.01885 0.01726 0.04665 0.08124 1.98872 A24 2.13106 -0.00907 0.10390 -0.03945 0.08529 2.21635 A25 1.62929 -0.00144 0.08648 -0.01599 0.09149 1.72078 A26 1.36546 0.02109 -0.01731 0.13271 0.11880 1.48426 A27 2.01649 0.00286 0.00279 0.01458 0.01997 2.03646 A28 1.86609 0.00347 0.00364 0.01903 0.01896 1.88506 A29 1.83231 0.00343 -0.00180 0.01904 0.01952 1.85183 A30 1.95419 -0.00488 -0.00042 -0.02377 -0.02514 1.92905 A31 1.98053 -0.00592 0.00305 -0.03300 -0.03113 1.94941 A32 1.79603 0.00173 -0.00838 0.00766 -0.00124 1.79478 A33 3.49652 0.01201 0.08659 0.09326 0.20408 3.70061 A34 2.99475 0.01964 0.06917 0.11672 0.21029 3.20504 A35 2.27268 -0.01092 -0.14361 0.00858 -0.10389 2.16878 A36 2.07545 -0.01626 -0.18334 -0.06665 -0.23367 1.84177 D1 -0.01561 -0.00010 -0.00239 0.00252 0.00115 -0.01446 D2 -3.13912 0.00015 0.00055 0.00170 0.00184 -3.13728 D3 3.12493 -0.00010 -0.00267 0.00299 0.00139 3.12632 D4 0.00142 0.00014 0.00028 0.00218 0.00208 0.00350 D5 -0.01548 -0.00023 -0.00281 0.00122 -0.00050 -0.01598 D6 -3.14152 -0.00011 -0.00029 -0.00263 -0.00325 3.13842 D7 3.12716 -0.00022 -0.00254 0.00075 -0.00073 3.12643 D8 0.00112 -0.00010 -0.00001 -0.00310 -0.00348 -0.00236 D9 0.04231 0.00062 0.00733 -0.00310 0.00156 0.04387 D10 3.12883 0.00072 -0.00158 0.01983 0.01733 -3.13703 D11 -3.11714 0.00035 0.00441 -0.00245 0.00068 -3.11646 D12 -0.03062 0.00045 -0.00450 0.02048 0.01645 -0.01417 D13 -0.03798 -0.00073 -0.00682 0.00017 -0.00404 -0.04202 D14 3.03166 -0.00123 -0.01990 0.00920 -0.00317 3.02848 D15 -3.11867 -0.00105 0.00313 -0.02578 -0.02217 -3.14084 D16 -0.04904 -0.00155 -0.00996 -0.01674 -0.02130 -0.07034 D17 -3.06066 0.00123 0.01556 -0.00191 0.01295 -3.04771 D18 -0.51883 -0.01158 -0.07774 -0.10729 -0.16379 -0.68261 D19 0.02035 0.00171 0.00601 0.02443 0.03177 0.05212 D20 2.56219 -0.01110 -0.08728 -0.08096 -0.14497 2.41722 D21 0.00861 0.00028 0.00171 0.00307 0.00376 0.01237 D22 3.13992 0.00012 -0.00008 0.00460 0.00492 -3.13835 D23 -3.07128 0.00129 0.01268 -0.00307 0.00427 -3.06701 D24 0.06003 0.00114 0.01089 -0.00154 0.00543 0.06546 D25 0.03220 -0.00016 0.00539 -0.00373 0.00027 0.03247 D26 2.22006 -0.00177 0.00964 -0.00941 -0.00302 2.21704 D27 -2.16336 0.00291 0.00098 0.01435 0.01166 -2.15170 D28 3.10610 -0.00091 -0.00689 0.00392 0.00015 3.10625 D29 -0.98922 -0.00252 -0.00264 -0.00176 -0.00314 -0.99236 D30 0.91054 0.00216 -0.01130 0.02200 0.01154 0.92208 D31 0.01894 0.00017 0.00317 -0.00395 -0.00183 0.01711 D32 -3.13829 0.00006 0.00065 0.00000 0.00103 -3.13727 D33 -3.11241 0.00031 0.00493 -0.00550 -0.00306 -3.11547 D34 0.01355 0.00020 0.00241 -0.00155 -0.00021 0.01334 D35 3.03558 -0.00423 -0.02136 -0.02130 -0.04727 2.98831 D36 -0.03514 -0.00123 -0.00456 -0.00029 0.00820 -0.02693 D37 0.02560 -0.00004 0.00193 -0.01604 -0.02592 -0.00032 D38 2.37708 -0.01374 -0.11258 -0.06812 -0.13733 2.23975 D39 0.00545 0.00114 0.00115 0.01005 0.00580 0.01126 D40 -2.13635 -0.00179 -0.00558 -0.00762 -0.01462 -2.15097 D41 2.12297 0.00323 0.00338 0.02054 0.02236 2.14533 D42 -3.09340 0.00142 0.00992 0.01605 0.01991 -3.07349 D43 1.04799 -0.00150 0.00319 -0.00162 -0.00051 1.04747 D44 -0.97588 0.00351 0.01215 0.02655 0.03647 -0.93942 Item Value Threshold Converged? Maximum Force 0.068256 0.000450 NO RMS Force 0.010449 0.000300 NO Maximum Displacement 0.427005 0.001800 NO RMS Displacement 0.070866 0.001200 NO Predicted change in Energy=-3.013563D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.732491 2.309326 0.325705 2 6 0 -2.338919 2.301926 0.353914 3 6 0 -1.591802 3.492732 0.291745 4 6 0 -2.265749 4.711403 0.253066 5 6 0 -3.675163 4.718363 0.225498 6 6 0 -4.412277 3.531601 0.250789 7 1 0 -4.286238 1.374675 0.360779 8 1 0 -1.812745 1.349263 0.408126 9 1 0 -4.212461 5.665745 0.192100 10 1 0 -5.495909 3.558256 0.224835 11 8 0 0.589842 4.683473 0.384024 12 8 0 0.457077 7.576032 0.566750 13 16 0 0.191702 6.174725 0.420293 14 6 0 -0.164386 3.352297 0.323354 15 1 0 0.380188 2.888776 -0.558681 16 1 0 0.425355 2.635464 0.940160 17 6 0 -1.647393 6.094305 0.322359 18 1 0 -2.020538 6.685050 -0.554227 19 1 0 -2.132740 6.609337 1.195236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393877 0.000000 3 C 2.446252 1.407148 0.000000 4 C 2.815418 2.412697 1.393148 0.000000 5 C 2.411802 2.764273 2.418047 1.409700 0.000000 6 C 1.400599 2.412789 2.821040 2.449391 1.397276 7 H 1.086941 2.156825 3.427961 3.902273 3.401759 8 H 2.148007 1.089662 2.157966 3.396062 3.853931 9 H 3.393195 3.853781 3.405844 2.168911 1.089651 10 H 2.163249 3.400238 3.905230 3.429939 2.158927 11 O 4.931788 3.774959 2.487157 2.858729 4.268093 12 O 6.734149 5.973197 4.576776 3.964629 5.035685 13 S 5.509042 4.626772 3.223430 2.865020 4.136614 14 C 3.717413 2.415120 1.434656 2.503565 3.768456 15 H 4.246414 2.927587 2.230859 3.313893 4.517543 16 H 4.215638 2.845372 2.285666 3.467515 4.654401 17 C 4.321308 3.855041 2.602347 1.516437 2.452437 18 H 4.780379 4.487523 3.330222 2.146423 2.685817 19 H 4.669623 4.393646 3.289702 2.123094 2.625879 6 7 8 9 10 6 C 0.000000 7 H 2.163404 0.000000 8 H 3.397781 2.474077 0.000000 9 H 2.144281 4.295019 4.943412 0.000000 10 H 1.084271 2.499963 4.298714 2.467756 0.000000 11 O 5.134760 5.892779 4.109739 4.905488 6.190947 12 O 6.337812 7.810141 6.629472 5.059066 7.190095 13 S 5.311446 6.564752 5.225230 4.439345 6.263628 14 C 4.252292 4.571876 2.595460 4.664352 5.336409 15 H 4.902672 4.991337 2.848468 5.419194 5.965788 16 H 4.967995 4.911658 2.635615 5.590307 6.035280 17 C 3.770564 5.407392 4.748696 2.603882 4.610003 18 H 4.038899 5.845573 5.425856 2.529924 4.739407 19 H 3.944709 5.721500 5.328256 2.494371 4.643456 11 12 13 14 15 11 O 0.000000 12 O 2.901364 0.000000 13 S 1.543912 1.433714 0.000000 14 C 1.531199 4.276143 2.846453 0.000000 15 H 2.038034 4.821086 3.433857 1.135517 0.000000 16 H 2.128540 4.954760 3.584860 1.114492 1.520766 17 C 2.645652 2.585351 1.843456 3.117358 3.893935 18 H 3.420630 2.861646 2.470653 3.914421 4.491681 19 H 3.432123 2.834897 2.488464 3.904216 4.820125 16 17 18 19 16 H 0.000000 17 C 4.079404 0.000000 18 H 4.961323 1.120991 0.000000 19 H 4.732924 1.123714 1.754691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.280828 0.216645 0.081333 2 6 0 2.250305 1.155153 0.070348 3 6 0 0.900750 0.770198 -0.032494 4 6 0 0.586777 -0.586526 -0.072243 5 6 0 1.629334 -1.535306 -0.060163 6 6 0 2.969938 -1.146905 0.005473 7 1 0 4.316275 0.540561 0.147418 8 1 0 2.495472 2.215448 0.125401 9 1 0 1.395294 -2.598988 -0.094012 10 1 0 3.757407 -1.892236 0.009653 11 8 0 -1.518681 1.346553 -0.021426 12 8 0 -3.361678 -0.889973 0.117248 13 16 0 -2.222219 -0.027555 0.001460 14 6 0 -0.065980 1.830213 -0.038842 15 1 0 -0.131860 2.533236 -0.928120 16 1 0 -0.043820 2.761592 0.572824 17 6 0 -0.799945 -1.199506 -0.043229 18 1 0 -0.890215 -1.893953 -0.918566 19 1 0 -0.812214 -1.901212 0.834376 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3901762 0.6561395 0.5183224 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1956952674 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000382 0.000582 -0.002308 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.212139083510E-01 A.U. after 18 cycles NFock= 17 Conv=0.61D-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 0.001992505 0.000754272 -0.000509166 2 6 -0.006144834 -0.007441737 -0.002905362 3 6 -0.016537881 -0.005571984 0.008169867 4 6 0.000331972 0.026881440 0.003113274 5 6 -0.007746184 -0.005593109 -0.000856331 6 6 0.006031099 0.003309850 0.000316947 7 1 -0.000220980 -0.000331745 0.000231965 8 1 -0.000314037 -0.000656880 0.000459454 9 1 0.000399811 0.000247333 -0.000287938 10 1 -0.001545662 0.000022970 -0.000130522 11 8 -0.024563572 -0.044792851 0.005013642 12 8 -0.007214766 -0.000478261 0.002104338 13 16 0.011094210 0.007280408 -0.003736690 14 6 0.081938339 0.021621089 -0.020362047 15 1 -0.016581186 0.009180390 -0.009147854 16 1 -0.015546997 0.011654580 0.020093840 17 6 -0.023489835 -0.014045459 -0.001918170 18 1 0.008191268 -0.001948902 0.004778955 19 1 0.009926730 -0.000091408 -0.004428202 ------------------------------------------------------------------- Cartesian Forces: Max 0.081938339 RMS 0.015683077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045352193 RMS 0.006987546 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.30D-02 DEPred=-3.01D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.99D-01 DXNew= 2.4000D+00 1.7960D+00 Trust test= 1.10D+00 RLast= 5.99D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01418 0.01813 0.01822 0.01835 0.02012 Eigenvalues --- 0.02021 0.02121 0.02152 0.02205 0.02287 Eigenvalues --- 0.02519 0.04083 0.04472 0.05397 0.06338 Eigenvalues --- 0.07261 0.08490 0.10796 0.11777 0.12486 Eigenvalues --- 0.15778 0.15999 0.16002 0.16010 0.16295 Eigenvalues --- 0.21951 0.22184 0.22654 0.23965 0.24621 Eigenvalues --- 0.24777 0.32157 0.33657 0.33675 0.33688 Eigenvalues --- 0.33717 0.37229 0.37233 0.37255 0.39178 Eigenvalues --- 0.39616 0.40086 0.41274 0.42253 0.43257 Eigenvalues --- 0.48422 0.49214 0.51523 0.72498 1.05356 Eigenvalues --- 1.11168 RFO step: Lambda=-1.71669073D-02 EMin= 1.41777410D-02 Quartic linear search produced a step of 0.53054. Iteration 1 RMS(Cart)= 0.04789749 RMS(Int)= 0.00427917 Iteration 2 RMS(Cart)= 0.00275145 RMS(Int)= 0.00257758 Iteration 3 RMS(Cart)= 0.00004642 RMS(Int)= 0.00257740 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00257740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 -0.00210 0.00415 -0.00760 -0.00338 2.63066 R2 2.64675 0.00118 0.00114 0.00143 0.00277 2.64952 R3 2.05402 0.00041 -0.00087 0.00093 0.00007 2.05409 R4 2.65913 0.00737 -0.00498 0.01401 0.00890 2.66802 R5 2.05916 0.00045 0.00175 -0.00149 0.00026 2.05942 R6 2.63267 0.00930 -0.01652 0.02957 0.01289 2.64556 R7 2.71111 0.02518 -0.02631 0.06972 0.04285 2.75396 R8 2.66395 0.00320 0.00528 0.00489 0.01011 2.67406 R9 2.86565 -0.01491 -0.03369 -0.03568 -0.06874 2.79691 R10 2.64047 -0.00370 0.00081 -0.00974 -0.00879 2.63168 R11 2.05914 0.00003 0.00004 -0.00087 -0.00083 2.05831 R12 2.04897 0.00155 0.00069 0.00453 0.00522 2.05419 R13 2.91757 0.00568 0.01128 0.00457 0.01560 2.93317 R14 2.89355 -0.04535 -0.07623 -0.09893 -0.17582 2.71772 R15 2.70933 -0.00159 -0.00540 -0.00156 -0.00696 2.70237 R16 3.48363 0.00336 0.06405 0.00326 0.06793 3.55156 R17 2.14582 -0.00459 -0.02647 -0.00986 -0.03633 2.10948 R18 2.10608 -0.00460 -0.02163 -0.00665 -0.02828 2.07781 R19 2.11837 -0.00749 -0.02627 -0.01432 -0.04060 2.07777 R20 2.12351 -0.00777 -0.02623 -0.01501 -0.04125 2.08227 A1 2.08399 0.00159 -0.00194 0.00514 0.00320 2.08720 A2 2.09916 -0.00079 -0.00185 -0.00173 -0.00358 2.09558 A3 2.10003 -0.00081 0.00379 -0.00341 0.00038 2.10041 A4 2.12403 -0.00234 -0.01017 -0.00453 -0.01502 2.10901 A5 2.08108 0.00055 -0.00017 0.00278 0.00276 2.08383 A6 2.07793 0.00179 0.01034 0.00185 0.01235 2.09028 A7 2.07676 -0.00040 0.01632 -0.00296 0.01394 2.09070 A8 2.03136 0.00520 -0.00229 0.00474 0.00385 2.03521 A9 2.17433 -0.00477 -0.01363 -0.00150 -0.01730 2.15703 A10 2.08119 -0.00152 -0.00408 -0.00354 -0.00781 2.07338 A11 2.21330 -0.00716 -0.00763 -0.02133 -0.02942 2.18388 A12 1.98677 0.00868 0.01171 0.02554 0.03792 2.02468 A13 2.12102 -0.00078 -0.00596 -0.00205 -0.00818 2.11284 A14 2.09195 -0.00009 0.00697 -0.00451 0.00255 2.09450 A15 2.07017 0.00087 -0.00100 0.00658 0.00566 2.07583 A16 2.07845 0.00345 0.00580 0.00813 0.01403 2.09248 A17 2.10343 -0.00174 0.00030 -0.00531 -0.00505 2.09837 A18 2.10124 -0.00171 -0.00608 -0.00280 -0.00893 2.09230 A19 2.36545 -0.00072 -0.00790 0.00913 -0.00241 2.36304 A20 2.68765 0.00805 0.08007 0.03071 0.10862 2.79627 A21 1.78634 0.00197 -0.02492 0.00608 -0.01883 1.76751 A22 1.80567 -0.01006 -0.05624 -0.03862 -0.09311 1.71256 A23 1.98872 0.00689 0.04310 -0.00080 0.04774 2.03646 A24 2.21635 -0.01429 0.04525 -0.13591 -0.08456 2.13179 A25 1.72078 -0.00198 0.04854 -0.01403 0.03849 1.75928 A26 1.48426 0.01838 0.06303 0.12903 0.19192 1.67618 A27 2.03646 0.00372 0.01060 0.00889 0.01983 2.05629 A28 1.88506 0.00334 0.01006 0.02681 0.03489 1.91995 A29 1.85183 0.00401 0.01035 0.03481 0.04736 1.89919 A30 1.92905 -0.00579 -0.01334 -0.03708 -0.05051 1.87854 A31 1.94941 -0.00700 -0.01651 -0.04368 -0.06173 1.88768 A32 1.79478 0.00206 -0.00066 0.01483 0.01077 1.80555 A33 3.70061 0.00409 0.10828 -0.00688 0.10736 3.80797 A34 3.20504 0.01639 0.11157 0.11499 0.23041 3.43546 A35 2.16878 0.00104 -0.05512 0.03032 -0.01840 2.15038 A36 1.84177 0.00383 -0.12397 0.10655 -0.00871 1.83307 D1 -0.01446 0.00006 0.00061 0.00384 0.00484 -0.00962 D2 -3.13728 -0.00002 0.00098 -0.00266 -0.00157 -3.13885 D3 3.12632 0.00010 0.00074 0.00435 0.00533 3.13164 D4 0.00350 0.00003 0.00110 -0.00216 -0.00108 0.00242 D5 -0.01598 -0.00007 -0.00026 0.00013 0.00005 -0.01593 D6 3.13842 -0.00010 -0.00172 -0.00215 -0.00412 3.13430 D7 3.12643 -0.00012 -0.00039 -0.00038 -0.00044 3.12599 D8 -0.00236 -0.00014 -0.00184 -0.00266 -0.00461 -0.00697 D9 0.04387 -0.00003 0.00083 -0.00592 -0.00579 0.03809 D10 -3.13703 0.00067 0.00919 0.00140 0.01080 -3.12623 D11 -3.11646 0.00004 0.00036 0.00058 0.00054 -3.11592 D12 -0.01417 0.00073 0.00873 0.00790 0.01713 0.00295 D13 -0.04202 -0.00010 -0.00214 0.00356 0.00188 -0.04014 D14 3.02848 0.00039 -0.00168 0.01692 0.01720 3.04568 D15 -3.14084 -0.00111 -0.01176 -0.00454 -0.01650 3.12584 D16 -0.07034 -0.00062 -0.01130 0.00881 -0.00118 -0.07152 D17 -3.04771 0.00050 0.00687 -0.00722 0.00192 -3.04578 D18 -0.68261 -0.00658 -0.08690 -0.03412 -0.11793 -0.80055 D19 0.05212 0.00136 0.01685 0.00053 0.02001 0.07214 D20 2.41722 -0.00572 -0.07691 -0.02637 -0.09984 2.31737 D21 0.01237 0.00015 0.00199 0.00056 0.00262 0.01498 D22 -3.13835 0.00015 0.00261 0.00362 0.00658 -3.13177 D23 -3.06701 0.00029 0.00226 -0.00943 -0.00885 -3.07586 D24 0.06546 0.00029 0.00288 -0.00637 -0.00488 0.06058 D25 0.03247 -0.00034 0.00014 -0.00665 -0.00781 0.02465 D26 2.21704 -0.00254 -0.00160 -0.02735 -0.03135 2.18569 D27 -2.15170 0.00301 0.00618 0.01641 0.02082 -2.13088 D28 3.10625 -0.00019 0.00008 0.00518 0.00562 3.11187 D29 -0.99236 -0.00238 -0.00166 -0.01551 -0.01792 -1.01028 D30 0.92208 0.00317 0.00612 0.02824 0.03426 0.95633 D31 0.01711 -0.00006 -0.00097 -0.00244 -0.00385 0.01326 D32 -3.13727 -0.00003 0.00054 -0.00018 0.00033 -3.13694 D33 -3.11547 -0.00005 -0.00163 -0.00540 -0.00776 -3.12323 D34 0.01334 -0.00002 -0.00011 -0.00314 -0.00358 0.00976 D35 2.98831 -0.00254 -0.02508 -0.02503 -0.05670 2.93161 D36 -0.02693 -0.00065 0.00435 0.01261 0.01917 -0.00776 D37 -0.00032 -0.00049 -0.01375 -0.01275 -0.03080 -0.03111 D38 2.23975 -0.00626 -0.07286 -0.04525 -0.10868 2.13107 D39 0.01126 0.00090 0.00308 -0.00282 0.00082 0.01208 D40 -2.15097 -0.00165 -0.00776 -0.01476 -0.01860 -2.16956 D41 2.14533 0.00340 0.01186 0.01490 0.02806 2.17339 D42 -3.07349 0.00067 0.01056 0.00994 0.01270 -3.06078 D43 1.04747 -0.00187 -0.00027 -0.00200 -0.00672 1.04076 D44 -0.93942 0.00317 0.01935 0.02766 0.03994 -0.89947 Item Value Threshold Converged? Maximum Force 0.045352 0.000450 NO RMS Force 0.006988 0.000300 NO Maximum Displacement 0.185071 0.001800 NO RMS Displacement 0.048907 0.001200 NO Predicted change in Energy=-1.618737D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.720505 2.304207 0.321000 2 6 0 -2.328728 2.298893 0.349835 3 6 0 -1.599151 3.506493 0.297353 4 6 0 -2.279838 4.729313 0.261450 5 6 0 -3.694497 4.721258 0.229125 6 6 0 -4.406812 3.524783 0.250514 7 1 0 -4.269470 1.366578 0.352733 8 1 0 -1.798420 1.348257 0.402038 9 1 0 -4.243849 5.661040 0.191658 10 1 0 -5.493315 3.540765 0.220595 11 8 0 0.596974 4.621815 0.383104 12 8 0 0.379132 7.545850 0.567472 13 16 0 0.236111 6.131095 0.415814 14 6 0 -0.146364 3.392631 0.313447 15 1 0 0.282253 2.941227 -0.613174 16 1 0 0.380970 2.733343 1.017874 17 6 0 -1.639670 6.062414 0.321526 18 1 0 -1.952235 6.668974 -0.540626 19 1 0 -2.047235 6.613816 1.184083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392086 0.000000 3 C 2.438482 1.411856 0.000000 4 C 2.821384 2.432518 1.399968 0.000000 5 C 2.418936 2.783478 2.422970 1.415051 0.000000 6 C 1.402066 2.414769 2.808112 2.444388 1.392625 7 H 1.086976 2.153068 3.422413 3.908319 3.405841 8 H 2.148214 1.089798 2.169943 3.418050 3.873260 9 H 3.399845 3.872563 3.412869 2.174931 1.089212 10 H 2.163795 3.401993 3.895071 3.426477 2.151600 11 O 4.900591 3.735881 2.464601 2.881389 4.295384 12 O 6.659023 5.908505 4.505881 3.885441 4.968626 13 S 5.505349 4.611781 3.204801 2.884237 4.179973 14 C 3.736202 2.441372 1.457330 2.518161 3.789671 15 H 4.159393 2.856081 2.165241 3.244461 4.437626 16 H 4.182330 2.824444 2.244502 3.411154 4.602539 17 C 4.295811 3.826185 2.556356 1.480062 2.455515 18 H 4.787522 4.475743 3.290617 2.124367 2.724260 19 H 4.702922 4.403835 3.262287 2.111091 2.684621 6 7 8 9 10 6 C 0.000000 7 H 2.164985 0.000000 8 H 3.400579 2.471610 0.000000 9 H 2.143273 4.297559 4.962307 0.000000 10 H 1.087031 2.498468 4.300263 2.461213 0.000000 11 O 5.124348 5.854893 4.056409 4.954817 6.187624 12 O 6.258970 7.735568 6.571092 5.006565 7.116646 13 S 5.327000 6.557809 5.197600 4.510126 6.290806 14 C 4.262962 4.594174 2.629943 4.685071 5.349808 15 H 4.803523 4.912299 2.810233 5.341417 5.866157 16 H 4.913052 4.892550 2.654704 5.535611 5.982875 17 C 3.755222 5.382165 4.717516 2.638127 4.606461 18 H 4.066546 5.855175 5.405766 2.608384 4.785854 19 H 3.997659 5.758730 5.329129 2.591872 4.716717 11 12 13 14 15 11 O 0.000000 12 O 2.937929 0.000000 13 S 1.552166 1.430030 0.000000 14 C 1.438158 4.194032 2.766939 0.000000 15 H 1.978888 4.754562 3.352045 1.116290 0.000000 16 H 2.003975 4.833538 3.453719 1.099527 1.647203 17 C 2.661145 2.517267 1.879405 3.059047 3.782759 18 H 3.397441 2.726181 2.448050 3.837321 4.346757 19 H 3.406094 2.671357 2.457015 3.840228 4.705800 16 17 18 19 16 H 0.000000 17 C 3.956084 0.000000 18 H 4.833421 1.099508 0.000000 19 H 4.580597 1.101888 1.728203 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.266367 0.248707 0.077750 2 6 0 2.226678 1.174376 0.068310 3 6 0 0.882661 0.752232 -0.025234 4 6 0 0.584162 -0.615004 -0.063612 5 6 0 1.649948 -1.545823 -0.056796 6 6 0 2.974673 -1.120750 0.005003 7 1 0 4.297094 0.588021 0.140888 8 1 0 2.457106 2.238161 0.122393 9 1 0 1.440492 -2.614007 -0.095437 10 1 0 3.778720 -1.852286 0.004762 11 8 0 -1.502993 1.371006 -0.019428 12 8 0 -3.281262 -0.963461 0.120030 13 16 0 -2.232824 0.001227 -0.003020 14 6 0 -0.130456 1.799573 -0.047204 15 1 0 -0.122850 2.416800 -0.977300 16 1 0 -0.111624 2.646469 0.653775 17 6 0 -0.779589 -1.189806 -0.044375 18 1 0 -0.919285 -1.855809 -0.907997 19 1 0 -0.867091 -1.868364 0.819372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3809398 0.6643078 0.5231062 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.3010940678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000142 0.000037 -0.003831 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.386163104865E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9989 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 0.001291509 0.000587771 -0.000335107 2 6 -0.002568710 0.000252417 -0.002376984 3 6 -0.016216133 -0.003773956 0.008450515 4 6 -0.005146382 0.000339262 0.002342542 5 6 -0.001241996 -0.003598654 -0.000697764 6 6 0.001836305 0.000992164 0.000118548 7 1 -0.000659265 -0.000142006 0.000120311 8 1 0.000234905 0.000517169 0.000200647 9 1 0.001039647 0.000470622 -0.000048055 10 1 -0.000827446 -0.000518996 0.000016081 11 8 -0.003725784 -0.004658594 0.004083936 12 8 0.000867224 0.004311530 0.002678769 13 16 -0.002701234 0.008632235 -0.003381347 14 6 0.040837136 -0.003970910 -0.015856604 15 1 -0.006933522 -0.000110966 -0.009016297 16 1 -0.010053102 -0.000467097 0.015183557 17 6 -0.000807348 -0.005042135 -0.001331850 18 1 0.002308051 0.002907544 -0.003757983 19 1 0.002466144 0.003272601 0.003607084 ------------------------------------------------------------------- Cartesian Forces: Max 0.040837136 RMS 0.007340394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018543410 RMS 0.003379123 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.74D-02 DEPred=-1.62D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 3.0206D+00 1.4815D+00 Trust test= 1.08D+00 RLast= 4.94D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01382 0.01806 0.01821 0.01835 0.02013 Eigenvalues --- 0.02019 0.02120 0.02152 0.02202 0.02287 Eigenvalues --- 0.02506 0.03853 0.04474 0.05269 0.06157 Eigenvalues --- 0.06488 0.08227 0.10105 0.11649 0.12571 Eigenvalues --- 0.15990 0.16000 0.16003 0.16014 0.18287 Eigenvalues --- 0.21611 0.22038 0.22634 0.24000 0.24609 Eigenvalues --- 0.25049 0.33649 0.33658 0.33681 0.33693 Eigenvalues --- 0.35869 0.37228 0.37241 0.37347 0.39203 Eigenvalues --- 0.39663 0.40531 0.41553 0.42275 0.43132 Eigenvalues --- 0.46909 0.48457 0.50318 0.72426 1.05497 Eigenvalues --- 1.11073 RFO step: Lambda=-6.52659179D-03 EMin= 1.38217248D-02 Quartic linear search produced a step of 0.25802. Iteration 1 RMS(Cart)= 0.02876181 RMS(Int)= 0.00292582 Iteration 2 RMS(Cart)= 0.00244444 RMS(Int)= 0.00111204 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00111194 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63066 -0.00107 -0.00087 -0.00286 -0.00373 2.62693 R2 2.64952 -0.00078 0.00072 -0.00293 -0.00222 2.64730 R3 2.05409 0.00046 0.00002 0.00105 0.00106 2.05515 R4 2.66802 0.00008 0.00230 -0.00634 -0.00404 2.66398 R5 2.05942 -0.00033 0.00007 -0.00235 -0.00229 2.05713 R6 2.64556 0.00305 0.00333 0.00216 0.00554 2.65109 R7 2.75396 0.01854 0.01106 0.04016 0.05130 2.80526 R8 2.67406 -0.00034 0.00261 -0.00536 -0.00276 2.67130 R9 2.79691 0.00555 -0.01774 0.01671 -0.00102 2.79589 R10 2.63168 -0.00125 -0.00227 -0.00249 -0.00476 2.62692 R11 2.05831 -0.00012 -0.00021 -0.00090 -0.00111 2.05720 R12 2.05419 0.00082 0.00135 0.00173 0.00308 2.05727 R13 2.93317 0.00962 0.00402 0.01154 0.01551 2.94868 R14 2.71772 0.00169 -0.04537 0.02005 -0.02533 2.69239 R15 2.70237 0.00464 -0.00180 0.00535 0.00355 2.70592 R16 3.55156 -0.00027 0.01753 0.00576 0.02324 3.57480 R17 2.10948 0.00487 -0.00937 0.01553 0.00615 2.11564 R18 2.07781 0.00519 -0.00730 0.01779 0.01050 2.08830 R19 2.07777 0.00389 -0.01047 0.01606 0.00559 2.08336 R20 2.08227 0.00355 -0.01064 0.01512 0.00448 2.08675 A1 2.08720 0.00016 0.00083 -0.00092 -0.00009 2.08711 A2 2.09558 0.00043 -0.00092 0.00357 0.00264 2.09822 A3 2.10041 -0.00058 0.00010 -0.00265 -0.00255 2.09785 A4 2.10901 0.00046 -0.00388 0.00458 0.00071 2.10972 A5 2.08383 0.00024 0.00071 0.00270 0.00340 2.08723 A6 2.09028 -0.00070 0.00319 -0.00723 -0.00406 2.08622 A7 2.09070 -0.00064 0.00360 -0.00316 0.00035 2.09105 A8 2.03521 0.00204 0.00099 -0.00274 -0.00188 2.03333 A9 2.15703 -0.00138 -0.00446 0.00635 0.00177 2.15880 A10 2.07338 -0.00103 -0.00201 -0.00137 -0.00336 2.07002 A11 2.18388 -0.00092 -0.00759 0.00030 -0.00742 2.17645 A12 2.02468 0.00197 0.00978 0.00177 0.01149 2.03618 A13 2.11284 0.00081 -0.00211 0.00419 0.00207 2.11491 A14 2.09450 -0.00157 0.00066 -0.00994 -0.00928 2.08522 A15 2.07583 0.00076 0.00146 0.00576 0.00722 2.08305 A16 2.09248 0.00026 0.00362 -0.00294 0.00066 2.09314 A17 2.09837 -0.00067 -0.00130 -0.00201 -0.00332 2.09505 A18 2.09230 0.00042 -0.00230 0.00499 0.00268 2.09499 A19 2.36304 0.00159 -0.00062 0.02297 0.02206 2.38510 A20 2.79627 -0.00065 0.02803 -0.00225 0.02505 2.82132 A21 1.76751 -0.00077 -0.00486 -0.00908 -0.01393 1.75359 A22 1.71256 0.00133 -0.02402 0.00916 -0.01439 1.69817 A23 2.03646 -0.00240 0.01232 -0.02611 -0.01368 2.02278 A24 2.13179 -0.01120 -0.02182 -0.09936 -0.11926 2.01253 A25 1.75928 0.00133 0.00993 0.05411 0.06108 1.82036 A26 1.67618 0.00928 0.04952 0.09037 0.13937 1.81555 A27 2.05629 0.00383 0.00512 0.00542 0.01060 2.06689 A28 1.91995 0.00156 0.00900 0.01398 0.02275 1.94270 A29 1.89919 0.00136 0.01222 0.01331 0.02571 1.92490 A30 1.87854 -0.00389 -0.01303 -0.01938 -0.03228 1.84626 A31 1.88768 -0.00442 -0.01593 -0.02121 -0.03780 1.84988 A32 1.80555 0.00116 0.00278 0.00766 0.00855 1.81410 A33 3.80797 -0.00192 0.02770 -0.00899 0.02010 3.82807 A34 3.43546 0.01061 0.05945 0.14448 0.20045 3.63590 A35 2.15038 0.00142 -0.00475 -0.02493 -0.03440 2.11598 A36 1.83307 0.00954 -0.00225 0.09197 0.09387 1.92694 D1 -0.00962 0.00013 0.00125 0.00424 0.00552 -0.00410 D2 -3.13885 0.00007 -0.00040 0.00031 0.00006 -3.13879 D3 3.13164 0.00013 0.00137 0.00468 0.00600 3.13764 D4 0.00242 0.00007 -0.00028 0.00074 0.00054 0.00296 D5 -0.01593 0.00002 0.00001 0.00341 0.00331 -0.01262 D6 3.13430 -0.00006 -0.00106 -0.00112 -0.00223 3.13207 D7 3.12599 0.00003 -0.00011 0.00296 0.00283 3.12882 D8 -0.00697 -0.00005 -0.00119 -0.00156 -0.00271 -0.00968 D9 0.03809 -0.00020 -0.00149 -0.01053 -0.01185 0.02624 D10 -3.12623 0.00060 0.00279 0.01076 0.01389 -3.11233 D11 -3.11592 -0.00013 0.00014 -0.00651 -0.00634 -3.12225 D12 0.00295 0.00067 0.00442 0.01478 0.01940 0.02236 D13 -0.04014 0.00009 0.00048 0.00899 0.00917 -0.03097 D14 3.04568 0.00047 0.00444 0.02483 0.02864 3.07432 D15 3.12584 -0.00081 -0.00426 -0.01373 -0.01846 3.10738 D16 -0.07152 -0.00044 -0.00031 0.00211 0.00100 -0.07052 D17 -3.04578 0.00025 0.00050 -0.01581 -0.01340 -3.05918 D18 -0.80055 -0.00395 -0.03043 -0.06079 -0.09457 -0.89512 D19 0.07214 0.00109 0.00516 0.00624 0.01342 0.08556 D20 2.31737 -0.00311 -0.02576 -0.03875 -0.06776 2.24962 D21 0.01498 0.00010 0.00068 -0.00132 -0.00041 0.01458 D22 -3.13177 0.00008 0.00170 0.00118 0.00296 -3.12881 D23 -3.07586 -0.00016 -0.00228 -0.01569 -0.01776 -3.09361 D24 0.06058 -0.00017 -0.00126 -0.01320 -0.01439 0.04618 D25 0.02465 -0.00042 -0.00202 -0.00667 -0.00933 0.01532 D26 2.18569 -0.00139 -0.00809 -0.01685 -0.02547 2.16023 D27 -2.13088 0.00153 0.00537 0.00667 0.01204 -2.11884 D28 3.11187 -0.00014 0.00145 0.00868 0.00938 3.12125 D29 -1.01028 -0.00111 -0.00462 -0.00149 -0.00675 -1.01703 D30 0.95633 0.00180 0.00884 0.02202 0.03075 0.98708 D31 0.01326 -0.00016 -0.00099 -0.00491 -0.00593 0.00732 D32 -3.13694 -0.00008 0.00009 -0.00044 -0.00042 -3.13736 D33 -3.12323 -0.00013 -0.00200 -0.00734 -0.00924 -3.13248 D34 0.00976 -0.00006 -0.00092 -0.00286 -0.00373 0.00603 D35 2.93161 -0.00101 -0.01463 -0.02274 -0.03884 2.89277 D36 -0.00776 0.00013 0.00495 0.00847 0.01399 0.00623 D37 -0.03111 -0.00093 -0.00795 -0.01285 -0.02280 -0.05391 D38 2.13107 -0.00148 -0.02804 -0.03210 -0.05950 2.07157 D39 0.01208 0.00066 0.00021 0.00199 0.00335 0.01543 D40 -2.16956 -0.00099 -0.00480 -0.00434 -0.00745 -2.17701 D41 2.17339 0.00158 0.00724 0.00596 0.01356 2.18695 D42 -3.06078 0.00118 0.00328 0.01299 0.01478 -3.04600 D43 1.04076 -0.00047 -0.00173 0.00666 0.00398 1.04474 D44 -0.89947 0.00211 0.01031 0.01696 0.02500 -0.87448 Item Value Threshold Converged? Maximum Force 0.018543 0.000450 NO RMS Force 0.003379 0.000300 NO Maximum Displacement 0.147205 0.001800 NO RMS Displacement 0.028629 0.001200 NO Predicted change in Energy=-4.861680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.713300 2.298109 0.311864 2 6 0 -2.323474 2.298326 0.340049 3 6 0 -1.599351 3.507386 0.306501 4 6 0 -2.285544 4.730625 0.275749 5 6 0 -3.698598 4.713226 0.240944 6 6 0 -4.404053 3.515501 0.254284 7 1 0 -4.261096 1.358881 0.334507 8 1 0 -1.786545 1.352303 0.382140 9 1 0 -4.245132 5.654019 0.204708 10 1 0 -5.492233 3.523675 0.222932 11 8 0 0.599805 4.621056 0.373723 12 8 0 0.364073 7.559677 0.562024 13 16 0 0.249387 6.141297 0.402624 14 6 0 -0.119279 3.393162 0.302179 15 1 0 0.235811 2.919753 -0.648179 16 1 0 0.307500 2.753416 1.095772 17 6 0 -1.638829 6.060549 0.320980 18 1 0 -1.928071 6.676398 -0.546485 19 1 0 -2.005719 6.635390 1.189507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390112 0.000000 3 C 2.435397 1.409718 0.000000 4 C 2.820803 2.433444 1.402898 0.000000 5 C 2.416204 2.780743 2.421815 1.413590 0.000000 6 C 1.400893 2.411987 2.805200 2.442349 1.390104 7 H 1.087539 2.153362 3.420781 3.908314 3.402469 8 H 2.147527 1.088589 2.164519 3.416633 3.869327 9 H 3.399480 3.869336 3.408600 2.167415 1.088624 10 H 2.162065 3.399446 3.893813 3.426714 2.152320 11 O 4.899264 3.733868 2.465982 2.889091 4.301442 12 O 6.661205 5.912190 4.510143 3.886638 4.970983 13 S 5.520980 4.625143 3.219404 2.903785 4.201441 14 C 3.757156 2.461417 1.484479 2.546018 3.815474 15 H 4.111399 2.812953 2.150475 3.238847 4.414370 16 H 4.121729 2.774932 2.197157 3.362391 4.540970 17 C 4.296449 3.824059 2.553510 1.479522 2.462587 18 H 4.805541 4.484395 3.298224 2.142402 2.758415 19 H 4.743216 4.430876 3.275552 2.131052 2.731359 6 7 8 9 10 6 C 0.000000 7 H 2.162842 0.000000 8 H 3.398106 2.475018 0.000000 9 H 2.144988 4.297129 4.957913 0.000000 10 H 1.088662 2.492887 4.297945 2.468594 0.000000 11 O 5.125926 5.854202 4.047157 4.956712 6.191923 12 O 6.259799 7.739110 6.571834 5.000397 7.120436 13 S 5.345214 6.574237 5.203835 4.525186 6.312719 14 C 4.286788 4.614541 2.636527 4.705702 5.375122 15 H 4.764210 4.860469 2.758329 5.318127 5.825293 16 H 4.846402 4.836974 2.618666 5.471193 5.915408 17 C 3.758748 5.383508 4.710960 2.640379 4.614550 18 H 4.094262 5.873256 5.406326 2.641651 4.820260 19 H 4.044793 5.801663 5.348914 2.635884 4.772086 11 12 13 14 15 11 O 0.000000 12 O 2.954069 0.000000 13 S 1.560373 1.431909 0.000000 14 C 1.424754 4.202498 2.774572 0.000000 15 H 2.017723 4.796868 3.388616 1.119547 0.000000 16 H 2.023579 4.836138 3.458550 1.105082 1.753331 17 C 2.662030 2.513384 1.891703 3.069908 3.783932 18 H 3.385465 2.694977 2.434844 3.843383 4.336486 19 H 3.392905 2.619915 2.439019 3.854613 4.712484 16 17 18 19 16 H 0.000000 17 C 3.914796 0.000000 18 H 4.804641 1.102464 0.000000 19 H 4.519899 1.104259 1.738212 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.269420 0.246854 0.067625 2 6 0 2.230333 1.170262 0.062421 3 6 0 0.887429 0.747852 -0.011620 4 6 0 0.588403 -0.622290 -0.049273 5 6 0 1.656455 -1.548304 -0.049800 6 6 0 2.978507 -1.121993 0.003377 7 1 0 4.301731 0.584770 0.121372 8 1 0 2.456367 2.234076 0.109691 9 1 0 1.440889 -2.614581 -0.090887 10 1 0 3.786813 -1.851236 -0.001988 11 8 0 -1.496926 1.377036 -0.018530 12 8 0 -3.278503 -0.975314 0.119146 13 16 0 -2.245847 0.008164 -0.010301 14 6 0 -0.142054 1.816694 -0.049293 15 1 0 -0.063700 2.404842 -0.998675 16 1 0 -0.060216 2.579685 0.745913 17 6 0 -0.779379 -1.186327 -0.045024 18 1 0 -0.945807 -1.840191 -0.916913 19 1 0 -0.913782 -1.858252 0.820909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3708790 0.6618919 0.5212554 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.0134568719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000474 0.000076 0.000506 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.439764451162E-01 A.U. after 17 cycles NFock= 16 Conv=0.60D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000705384 -0.000678589 0.000020700 2 6 0.000419922 0.000616494 -0.001184070 3 6 -0.005960280 0.000839847 0.004013584 4 6 -0.000325419 -0.001440404 0.001602839 5 6 0.000108301 0.000208339 -0.000314901 6 6 -0.000916407 -0.000154227 -0.000157794 7 1 -0.000354339 -0.000149398 0.000014203 8 1 0.000265058 -0.000457905 0.000076106 9 1 0.000118781 0.000593192 0.000075453 10 1 -0.000183093 -0.000213789 0.000089046 11 8 0.002637269 -0.002271891 0.001480227 12 8 0.001868175 0.002519188 0.002507899 13 16 -0.007224848 0.004076772 -0.003260725 14 6 0.010898048 -0.007839695 -0.009023787 15 1 -0.001494605 0.002544068 -0.000373849 16 1 -0.003465025 0.001852767 0.005467078 17 6 0.004109911 -0.001301431 -0.000707198 18 1 0.000098492 0.000355958 -0.002124685 19 1 0.000105443 0.000900703 0.001799875 ------------------------------------------------------------------- Cartesian Forces: Max 0.010898048 RMS 0.003007168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006387990 RMS 0.001446676 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.36D-03 DEPred=-4.86D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 3.0206D+00 1.0554D+00 Trust test= 1.10D+00 RLast= 3.52D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01322 0.01801 0.01819 0.01838 0.02014 Eigenvalues --- 0.02022 0.02122 0.02153 0.02204 0.02288 Eigenvalues --- 0.02506 0.04032 0.04514 0.05165 0.06067 Eigenvalues --- 0.06337 0.08015 0.09259 0.11945 0.12607 Eigenvalues --- 0.15978 0.16000 0.16002 0.16014 0.17862 Eigenvalues --- 0.21513 0.22032 0.22638 0.23889 0.24601 Eigenvalues --- 0.24939 0.33651 0.33657 0.33681 0.33704 Eigenvalues --- 0.35426 0.37182 0.37231 0.37365 0.39049 Eigenvalues --- 0.39678 0.40557 0.40863 0.42320 0.43108 Eigenvalues --- 0.46263 0.48457 0.50131 0.72267 1.05203 Eigenvalues --- 1.10161 RFO step: Lambda=-1.51538519D-03 EMin= 1.32192061D-02 Quartic linear search produced a step of 0.40768. Iteration 1 RMS(Cart)= 0.03121684 RMS(Int)= 0.00264164 Iteration 2 RMS(Cart)= 0.00199246 RMS(Int)= 0.00109496 Iteration 3 RMS(Cart)= 0.00001111 RMS(Int)= 0.00109491 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00109491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62693 0.00139 -0.00152 0.00307 0.00152 2.62845 R2 2.64730 0.00055 -0.00090 0.00253 0.00148 2.64878 R3 2.05515 0.00031 0.00043 0.00112 0.00155 2.05670 R4 2.66398 0.00052 -0.00165 0.00265 0.00113 2.66511 R5 2.05713 0.00053 -0.00093 0.00211 0.00118 2.05832 R6 2.65109 -0.00024 0.00226 -0.00007 0.00246 2.65355 R7 2.80526 0.00639 0.02092 0.01700 0.03859 2.84385 R8 2.67130 0.00055 -0.00113 0.00042 -0.00069 2.67061 R9 2.79589 0.00171 -0.00042 0.00169 0.00071 2.79660 R10 2.62692 0.00109 -0.00194 0.00249 0.00043 2.62734 R11 2.05720 0.00045 -0.00045 0.00183 0.00138 2.05858 R12 2.05727 0.00018 0.00126 0.00035 0.00161 2.05888 R13 2.94868 0.00554 0.00632 0.00288 0.00931 2.95799 R14 2.69239 0.00276 -0.01033 0.00969 -0.00004 2.69235 R15 2.70592 0.00292 0.00145 0.00334 0.00479 2.71070 R16 3.57480 -0.00307 0.00947 -0.01521 -0.00646 3.56834 R17 2.11564 -0.00123 0.00251 -0.00626 -0.00375 2.11188 R18 2.08830 0.00152 0.00428 0.00380 0.00808 2.09638 R19 2.08336 0.00184 0.00228 0.00641 0.00869 2.09205 R20 2.08675 0.00185 0.00183 0.00654 0.00837 2.09511 A1 2.08711 -0.00024 -0.00004 -0.00021 -0.00023 2.08688 A2 2.09822 0.00036 0.00108 0.00166 0.00273 2.10096 A3 2.09785 -0.00012 -0.00104 -0.00145 -0.00250 2.09535 A4 2.10972 0.00028 0.00029 0.00211 0.00268 2.11240 A5 2.08723 -0.00013 0.00138 -0.00092 0.00032 2.08755 A6 2.08622 -0.00014 -0.00166 -0.00118 -0.00298 2.08324 A7 2.09105 -0.00014 0.00014 -0.00346 -0.00383 2.08723 A8 2.03333 0.00077 -0.00077 0.00211 0.00014 2.03347 A9 2.15880 -0.00063 0.00072 0.00132 0.00337 2.16217 A10 2.07002 0.00022 -0.00137 0.00300 0.00179 2.07182 A11 2.17645 0.00031 -0.00303 0.00025 -0.00264 2.17381 A12 2.03618 -0.00053 0.00469 -0.00325 0.00106 2.03723 A13 2.11491 0.00023 0.00084 0.00064 0.00157 2.11648 A14 2.08522 -0.00053 -0.00378 -0.00309 -0.00692 2.07830 A15 2.08305 0.00030 0.00294 0.00244 0.00534 2.08840 A16 2.09314 -0.00034 0.00027 -0.00198 -0.00181 2.09133 A17 2.09505 -0.00005 -0.00135 -0.00048 -0.00179 2.09327 A18 2.09499 0.00039 0.00109 0.00245 0.00359 2.09858 A19 2.38510 -0.00083 0.00899 -0.00004 0.01108 2.39618 A20 2.82132 -0.00274 0.01021 -0.02504 -0.01491 2.80642 A21 1.75359 0.00007 -0.00568 0.00440 -0.00173 1.75185 A22 1.69817 0.00251 -0.00587 0.01673 0.01051 1.70868 A23 2.02278 -0.00087 -0.00558 -0.00999 -0.01921 2.00357 A24 2.01253 -0.00442 -0.04862 -0.03689 -0.08851 1.92402 A25 1.82036 -0.00124 0.02490 -0.03057 -0.00793 1.81243 A26 1.81555 0.00380 0.05682 0.02890 0.08758 1.90313 A27 2.06689 0.00190 0.00432 0.00192 0.00563 2.07252 A28 1.94270 -0.00027 0.00928 -0.00262 0.00696 1.94966 A29 1.92490 -0.00051 0.01048 -0.00687 0.00360 1.92850 A30 1.84626 -0.00085 -0.01316 0.00464 -0.00848 1.83778 A31 1.84988 -0.00114 -0.01541 -0.00208 -0.01726 1.83262 A32 1.81410 0.00073 0.00348 0.00600 0.00887 1.82297 A33 3.82807 -0.00062 0.00820 -0.00798 -0.00093 3.82714 A34 3.63590 0.00256 0.08172 -0.00166 0.07965 3.71556 A35 2.11598 0.00246 -0.01402 0.14376 0.12476 2.24074 A36 1.92694 0.00267 0.03827 -0.07364 -0.04222 1.88472 D1 -0.00410 0.00008 0.00225 0.00338 0.00562 0.00152 D2 -3.13879 0.00004 0.00003 0.00253 0.00251 -3.13628 D3 3.13764 0.00007 0.00245 0.00175 0.00421 -3.14134 D4 0.00296 0.00002 0.00022 0.00089 0.00109 0.00405 D5 -0.01262 0.00001 0.00135 -0.00038 0.00098 -0.01163 D6 3.13207 0.00003 -0.00091 0.00204 0.00115 3.13322 D7 3.12882 0.00002 0.00115 0.00125 0.00240 3.13122 D8 -0.00968 0.00004 -0.00110 0.00368 0.00257 -0.00711 D9 0.02624 -0.00013 -0.00483 -0.00485 -0.00968 0.01656 D10 -3.11233 0.00019 0.00566 0.00786 0.01342 -3.09891 D11 -3.12225 -0.00008 -0.00258 -0.00399 -0.00656 -3.12882 D12 0.02236 0.00024 0.00791 0.00871 0.01654 0.03890 D13 -0.03097 0.00008 0.00374 0.00319 0.00695 -0.02402 D14 3.07432 0.00017 0.01167 0.00329 0.01487 3.08919 D15 3.10738 -0.00026 -0.00753 -0.01048 -0.01796 3.08942 D16 -0.07052 -0.00017 0.00041 -0.01037 -0.01004 -0.08056 D17 -3.05918 0.00028 -0.00546 0.02228 0.01593 -3.04325 D18 -0.89512 -0.00223 -0.03856 -0.11563 -0.15333 -1.04845 D19 0.08556 0.00061 0.00547 0.03554 0.04015 0.12570 D20 2.24962 -0.00190 -0.02762 -0.10237 -0.12912 2.12050 D21 0.01458 0.00001 -0.00017 -0.00018 -0.00038 0.01420 D22 -3.12881 -0.00004 0.00121 -0.00405 -0.00285 -3.13166 D23 -3.09361 -0.00009 -0.00724 -0.00034 -0.00761 -3.10122 D24 0.04618 -0.00014 -0.00587 -0.00421 -0.01008 0.03611 D25 0.01532 -0.00029 -0.00380 -0.01045 -0.01414 0.00119 D26 2.16023 -0.00017 -0.01038 -0.00475 -0.01514 2.14509 D27 -2.11884 0.00026 0.00491 -0.00308 0.00213 -2.11671 D28 3.12125 -0.00018 0.00382 -0.01023 -0.00634 3.11490 D29 -1.01703 -0.00006 -0.00275 -0.00453 -0.00735 -1.02438 D30 0.98708 0.00036 0.01254 -0.00285 0.00993 0.99701 D31 0.00732 -0.00005 -0.00242 -0.00119 -0.00359 0.00373 D32 -3.13736 -0.00007 -0.00017 -0.00362 -0.00377 -3.14113 D33 -3.13248 0.00000 -0.00377 0.00268 -0.00110 -3.13357 D34 0.00603 -0.00002 -0.00152 0.00025 -0.00128 0.00475 D35 2.89277 -0.00063 -0.01584 -0.01243 -0.02797 2.86480 D36 0.00623 0.00031 0.00570 0.02733 0.03337 0.03960 D37 -0.05391 -0.00073 -0.00929 -0.04836 -0.05707 -0.11099 D38 2.07157 0.00021 -0.02426 0.06984 0.04511 2.11667 D39 0.01543 0.00028 0.00136 0.00466 0.00618 0.02161 D40 -2.17701 -0.00002 -0.00304 0.00277 0.00000 -2.17701 D41 2.18695 -0.00002 0.00553 -0.00498 0.00035 2.18730 D42 -3.04600 0.00126 0.00603 0.02314 0.02952 -3.01648 D43 1.04474 0.00096 0.00162 0.02125 0.02335 1.06809 D44 -0.87448 0.00096 0.01019 0.01351 0.02369 -0.85078 Item Value Threshold Converged? Maximum Force 0.006388 0.000450 NO RMS Force 0.001447 0.000300 NO Maximum Displacement 0.169470 0.001800 NO RMS Displacement 0.031651 0.001200 NO Predicted change in Energy=-1.264769D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.723236 2.295223 0.309522 2 6 0 -2.332404 2.293679 0.324962 3 6 0 -1.603699 3.500863 0.298824 4 6 0 -2.290879 4.725226 0.276755 5 6 0 -3.703805 4.710266 0.251675 6 6 0 -4.413126 3.514570 0.265483 7 1 0 -4.274893 1.357261 0.330231 8 1 0 -1.795614 1.346371 0.354152 9 1 0 -4.242889 5.656504 0.225019 10 1 0 -5.502422 3.522521 0.245281 11 8 0 0.597952 4.615158 0.362768 12 8 0 0.369638 7.555901 0.582892 13 16 0 0.244761 6.139826 0.391164 14 6 0 -0.104159 3.379594 0.261373 15 1 0 0.325491 2.902134 -0.653162 16 1 0 0.259450 2.836719 1.157891 17 6 0 -1.639912 6.053789 0.312317 18 1 0 -1.924269 6.672587 -0.560505 19 1 0 -1.990632 6.634556 1.189181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390918 0.000000 3 C 2.438466 1.410315 0.000000 4 C 2.820928 2.432380 1.404197 0.000000 5 C 2.415814 2.779570 2.423906 1.413227 0.000000 6 C 1.401675 2.413196 2.809658 2.443306 1.390330 7 H 1.088360 2.156425 3.425098 3.909266 3.402199 8 H 2.148962 1.089214 2.163731 3.415837 3.868784 9 H 3.402263 3.868919 3.408454 2.163400 1.089352 10 H 2.162380 3.400796 3.899150 3.429504 2.155413 11 O 4.904854 3.738674 2.468402 2.892206 4.304242 12 O 6.670913 5.921026 4.518638 3.896767 4.979987 13 S 5.525634 4.630228 3.223268 2.905796 4.201698 14 C 3.778346 2.479583 1.504902 2.567627 3.837738 15 H 4.205626 2.896782 2.233053 3.321717 4.508137 16 H 4.107887 2.776035 2.156480 3.293484 4.476471 17 C 4.297332 3.823367 2.553218 1.479899 2.463409 18 H 4.811917 4.486142 3.301673 2.151191 2.770756 19 H 4.754527 4.439246 3.280623 2.137337 2.741672 6 7 8 9 10 6 C 0.000000 7 H 2.162703 0.000000 8 H 3.400047 2.479419 0.000000 9 H 2.149069 4.300649 4.958133 0.000000 10 H 1.089513 2.490460 4.299756 2.478047 0.000000 11 O 5.131438 5.861704 4.051444 4.953496 6.198566 12 O 6.269604 7.749751 6.580190 5.001119 7.131846 13 S 5.348240 6.580571 5.209771 4.516659 6.316777 14 C 4.311082 4.635687 2.646436 4.723847 5.400178 15 H 4.865539 4.951487 2.816765 5.406279 5.929304 16 H 4.805084 4.840876 2.662784 5.393746 5.873870 17 C 3.760391 5.385241 4.710178 2.634567 4.618527 18 H 4.104843 5.879757 5.405713 2.650561 4.834810 19 H 4.056600 5.814249 5.357258 2.637964 4.786270 11 12 13 14 15 11 O 0.000000 12 O 2.957795 0.000000 13 S 1.565300 1.434442 0.000000 14 C 1.424731 4.215377 2.785224 0.000000 15 H 2.010174 4.815322 3.402908 1.117560 0.000000 16 H 1.977283 4.755360 3.390959 1.109355 1.813436 17 C 2.660872 2.523458 1.888283 3.084227 3.837693 18 H 3.383348 2.711016 2.427797 3.851245 4.391620 19 H 3.385512 2.605252 2.424576 3.874840 4.763363 16 17 18 19 16 H 0.000000 17 C 3.830419 0.000000 18 H 4.736602 1.107063 0.000000 19 H 4.414455 1.108686 1.751357 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.274308 0.247389 0.070467 2 6 0 2.234092 1.170714 0.061804 3 6 0 0.889630 0.750602 -0.008318 4 6 0 0.593182 -0.621305 -0.050250 5 6 0 1.661159 -1.546852 -0.050410 6 6 0 2.983875 -1.122386 0.006753 7 1 0 4.308044 0.583443 0.125100 8 1 0 2.459269 2.235470 0.106268 9 1 0 1.438331 -2.612349 -0.092274 10 1 0 3.794348 -1.850514 0.005257 11 8 0 -1.498218 1.376044 -0.011552 12 8 0 -3.282736 -0.978157 0.136052 13 16 0 -2.245118 0.000444 -0.016638 14 6 0 -0.150998 1.836044 -0.068624 15 1 0 -0.128487 2.485576 -0.977767 16 1 0 -0.090433 2.476373 0.835246 17 6 0 -0.775404 -1.184304 -0.060507 18 1 0 -0.946303 -1.829092 -0.944040 19 1 0 -0.924300 -1.858519 0.806932 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3607427 0.6601200 0.5199357 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6718353514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001444 -0.000078 -0.000711 Ang= -0.18 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) = -0.439172510476E-01 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581196 0.000028487 0.000225938 2 6 0.002001176 0.001391783 -0.000533188 3 6 0.003360011 -0.001603787 -0.006841688 4 6 0.002590069 -0.002139738 0.001114236 5 6 0.000066640 0.000729567 0.000507726 6 6 -0.000404457 -0.000596190 -0.000016963 7 1 0.000190284 0.000144365 -0.000028745 8 1 0.000056741 -0.000232520 -0.000088081 9 1 -0.000302566 -0.000026751 -0.000048293 10 1 0.000375899 0.000077257 -0.000043560 11 8 0.003704329 0.003759515 -0.003760113 12 8 0.000549864 -0.000170368 0.002300406 13 16 -0.004635699 0.003348895 -0.002980330 14 6 -0.000854835 -0.001041360 0.007704982 15 1 -0.008087550 0.001703539 0.003125992 16 1 -0.000654705 -0.005581676 0.000002733 17 6 0.003780139 0.001778900 -0.000350592 18 1 -0.000466887 -0.001342157 0.000025180 19 1 -0.000687258 -0.000227762 -0.000315637 ------------------------------------------------------------------- Cartesian Forces: Max 0.008087550 RMS 0.002519290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007325695 RMS 0.001798275 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 5.92D-05 DEPred=-1.26D-03 R=-4.68D-02 Trust test=-4.68D-02 RLast= 3.10D-01 DXMaxT set to 8.98D-01 ITU= -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.50669. Iteration 1 RMS(Cart)= 0.01606364 RMS(Int)= 0.00066628 Iteration 2 RMS(Cart)= 0.00052451 RMS(Int)= 0.00029447 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62845 0.00017 -0.00077 0.00000 -0.00077 2.62769 R2 2.64878 -0.00036 -0.00075 0.00000 -0.00071 2.64807 R3 2.05670 -0.00022 -0.00079 0.00000 -0.00079 2.05592 R4 2.66511 -0.00188 -0.00057 0.00000 -0.00060 2.66451 R5 2.05832 0.00023 -0.00060 0.00000 -0.00060 2.05772 R6 2.65355 -0.00194 -0.00124 0.00000 -0.00131 2.65224 R7 2.84385 -0.00733 -0.01956 0.00000 -0.01972 2.82413 R8 2.67061 0.00047 0.00035 0.00000 0.00034 2.67095 R9 2.79660 0.00027 -0.00036 0.00000 -0.00023 2.79638 R10 2.62734 0.00033 -0.00022 0.00000 -0.00019 2.62716 R11 2.05858 0.00013 -0.00070 0.00000 -0.00070 2.05788 R12 2.05888 -0.00037 -0.00081 0.00000 -0.00081 2.05807 R13 2.95799 0.00309 -0.00472 0.00000 -0.00474 2.95325 R14 2.69235 0.00675 0.00002 0.00000 -0.00013 2.69223 R15 2.71070 0.00019 -0.00243 0.00000 -0.00243 2.70828 R16 3.56834 -0.00293 0.00328 0.00000 0.00346 3.57179 R17 2.11188 -0.00640 0.00190 0.00000 0.00190 2.11378 R18 2.09638 0.00252 -0.00409 0.00000 -0.00409 2.09229 R19 2.09205 -0.00065 -0.00440 0.00000 -0.00440 2.08764 R20 2.09511 -0.00015 -0.00424 0.00000 -0.00424 2.09087 A1 2.08688 -0.00027 0.00012 0.00000 0.00012 2.08699 A2 2.10096 0.00004 -0.00138 0.00000 -0.00138 2.09957 A3 2.09535 0.00023 0.00127 0.00000 0.00127 2.09662 A4 2.11240 -0.00004 -0.00136 0.00000 -0.00143 2.11097 A5 2.08755 -0.00005 -0.00016 0.00000 -0.00013 2.08742 A6 2.08324 0.00009 0.00151 0.00000 0.00155 2.08478 A7 2.08723 0.00109 0.00194 0.00000 0.00206 2.08928 A8 2.03347 -0.00158 -0.00007 0.00000 0.00021 2.03368 A9 2.16217 0.00050 -0.00171 0.00000 -0.00205 2.16012 A10 2.07182 -0.00044 -0.00091 0.00000 -0.00095 2.07087 A11 2.17381 0.00160 0.00134 0.00000 0.00129 2.17510 A12 2.03723 -0.00114 -0.00054 0.00000 -0.00045 2.03679 A13 2.11648 -0.00015 -0.00079 0.00000 -0.00082 2.11566 A14 2.07830 0.00036 0.00350 0.00000 0.00352 2.08182 A15 2.08840 -0.00021 -0.00271 0.00000 -0.00270 2.08570 A16 2.09133 -0.00018 0.00091 0.00000 0.00094 2.09227 A17 2.09327 0.00018 0.00091 0.00000 0.00090 2.09416 A18 2.09858 0.00001 -0.00182 0.00000 -0.00183 2.09675 A19 2.39618 -0.00193 -0.00562 0.00000 -0.00615 2.39004 A20 2.80642 -0.00140 0.00755 0.00000 0.00755 2.81396 A21 1.75185 -0.00052 0.00088 0.00000 0.00099 1.75284 A22 1.70868 0.00185 -0.00533 0.00000 -0.00523 1.70345 A23 2.00357 0.00052 0.00973 0.00000 0.01062 2.01419 A24 1.92402 0.00225 0.04485 0.00000 0.04580 1.96982 A25 1.81243 0.00102 0.00402 0.00000 0.00429 1.81672 A26 1.90313 0.00002 -0.04438 0.00000 -0.04490 1.85822 A27 2.07252 0.00013 -0.00285 0.00000 -0.00270 2.06983 A28 1.94966 -0.00109 -0.00353 0.00000 -0.00360 1.94606 A29 1.92850 -0.00039 -0.00183 0.00000 -0.00183 1.92666 A30 1.83778 0.00044 0.00430 0.00000 0.00430 1.84207 A31 1.83262 0.00084 0.00874 0.00000 0.00865 1.84127 A32 1.82297 0.00021 -0.00449 0.00000 -0.00445 1.81851 A33 3.82714 0.00227 0.00047 0.00000 0.00090 3.82804 A34 3.71556 0.00104 -0.04036 0.00000 -0.04061 3.67494 A35 2.24074 -0.00595 -0.06321 0.00000 -0.06249 2.17825 A36 1.88472 0.00392 0.02139 0.00000 0.02345 1.90817 D1 0.00152 0.00005 -0.00285 0.00000 -0.00285 -0.00133 D2 -3.13628 -0.00020 -0.00127 0.00000 -0.00125 -3.13753 D3 -3.14134 0.00010 -0.00213 0.00000 -0.00214 3.13971 D4 0.00405 -0.00015 -0.00055 0.00000 -0.00054 0.00351 D5 -0.01163 0.00013 -0.00050 0.00000 -0.00051 -0.01215 D6 3.13322 -0.00003 -0.00059 0.00000 -0.00059 3.13263 D7 3.13122 0.00007 -0.00121 0.00000 -0.00122 3.13000 D8 -0.00711 -0.00008 -0.00130 0.00000 -0.00129 -0.00841 D9 0.01656 -0.00030 0.00491 0.00000 0.00492 0.02148 D10 -3.09891 -0.00073 -0.00680 0.00000 -0.00675 -3.10566 D11 -3.12882 -0.00005 0.00332 0.00000 0.00333 -3.12549 D12 0.03890 -0.00048 -0.00838 0.00000 -0.00835 0.03055 D13 -0.02402 0.00039 -0.00352 0.00000 -0.00355 -0.02757 D14 3.08919 0.00080 -0.00754 0.00000 -0.00758 3.08161 D15 3.08942 0.00082 0.00910 0.00000 0.00906 3.09847 D16 -0.08056 0.00123 0.00509 0.00000 0.00503 -0.07553 D17 -3.04325 -0.00230 -0.00807 0.00000 -0.00772 -3.05097 D18 -1.04845 0.00343 0.07769 0.00000 0.07719 -0.97126 D19 0.12570 -0.00276 -0.02034 0.00000 -0.01999 0.10572 D20 2.12050 0.00297 0.06542 0.00000 0.06492 2.18543 D21 0.01420 -0.00024 0.00019 0.00000 0.00022 0.01442 D22 -3.13166 0.00003 0.00144 0.00000 0.00145 -3.13021 D23 -3.10122 -0.00066 0.00385 0.00000 0.00389 -3.09733 D24 0.03611 -0.00039 0.00511 0.00000 0.00512 0.04123 D25 0.00119 0.00034 0.00716 0.00000 0.00710 0.00828 D26 2.14509 0.00007 0.00767 0.00000 0.00766 2.15274 D27 -2.11671 -0.00057 -0.00108 0.00000 -0.00114 -2.11785 D28 3.11490 0.00074 0.00321 0.00000 0.00314 3.11804 D29 -1.02438 0.00047 0.00372 0.00000 0.00370 -1.02068 D30 0.99701 -0.00017 -0.00503 0.00000 -0.00510 0.99191 D31 0.00373 -0.00003 0.00182 0.00000 0.00182 0.00555 D32 -3.14113 0.00013 0.00191 0.00000 0.00190 -3.13923 D33 -3.13357 -0.00030 0.00056 0.00000 0.00057 -3.13300 D34 0.00475 -0.00014 0.00065 0.00000 0.00065 0.00540 D35 2.86480 -0.00160 0.01417 0.00000 0.01406 2.87885 D36 0.03960 -0.00163 -0.01691 0.00000 -0.01695 0.02265 D37 -0.11099 0.00318 0.02892 0.00000 0.02864 -0.08235 D38 2.11667 -0.00326 -0.02285 0.00000 -0.02272 2.09395 D39 0.02161 -0.00049 -0.00313 0.00000 -0.00309 0.01851 D40 -2.17701 0.00051 0.00000 0.00000 0.00002 -2.17700 D41 2.18730 -0.00022 -0.00018 0.00000 -0.00012 2.18718 D42 -3.01648 -0.00006 -0.01496 0.00000 -0.01508 -3.03155 D43 1.06809 0.00095 -0.01183 0.00000 -0.01197 1.05612 D44 -0.85078 0.00022 -0.01201 0.00000 -0.01210 -0.86288 Item Value Threshold Converged? Maximum Force 0.007326 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.085940 0.001800 NO RMS Displacement 0.016167 0.001200 NO Predicted change in Energy=-6.375686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.718262 2.296657 0.310711 2 6 0 -2.327920 2.296031 0.332544 3 6 0 -1.601676 3.504238 0.302605 4 6 0 -2.288327 4.728016 0.276174 5 6 0 -3.701325 4.711794 0.246214 6 6 0 -4.408644 3.515025 0.259817 7 1 0 -4.267936 1.358036 0.332427 8 1 0 -1.790983 1.349395 0.368246 9 1 0 -4.244232 5.655269 0.214735 10 1 0 -5.497390 3.523061 0.234011 11 8 0 0.599257 4.618458 0.368335 12 8 0 0.366892 7.558166 0.572201 13 16 0 0.247179 6.140802 0.397007 14 6 0 -0.111956 3.387045 0.281917 15 1 0 0.280013 2.911103 -0.651373 16 1 0 0.284569 2.792704 1.127728 17 6 0 -1.639376 6.057291 0.316658 18 1 0 -1.926227 6.674581 -0.553459 19 1 0 -1.998305 6.635077 1.189326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390513 0.000000 3 C 2.436853 1.409997 0.000000 4 C 2.820888 2.432960 1.403503 0.000000 5 C 2.416057 2.780216 2.422787 1.413408 0.000000 6 C 1.401298 2.412601 2.807315 2.442818 1.390231 7 H 1.087944 2.154877 3.422866 3.908807 3.402377 8 H 2.148260 1.088897 2.164139 3.416271 3.869112 9 H 3.400901 3.869187 3.408484 2.165442 1.088983 10 H 2.162231 3.400125 3.896363 3.428087 2.153854 11 O 4.902555 3.736752 2.467775 2.891131 4.303327 12 O 6.666358 5.916883 4.514673 3.891988 4.975790 13 S 5.523551 4.627910 3.221591 2.905057 4.201843 14 C 3.767654 2.470501 1.494466 2.556331 3.826199 15 H 4.158047 2.854422 2.191492 3.279922 4.460852 16 H 4.115365 2.775626 2.178308 3.330221 4.510800 17 C 4.296995 3.823796 2.553370 1.479780 2.463119 18 H 4.808783 4.485315 3.299887 2.146747 2.764594 19 H 4.748905 4.435092 3.278070 2.134207 2.736559 6 7 8 9 10 6 C 0.000000 7 H 2.162792 0.000000 8 H 3.399097 2.477226 0.000000 9 H 2.147024 4.298909 4.958079 0.000000 10 H 1.089081 2.491701 4.298871 2.473275 0.000000 11 O 5.129173 5.858430 4.049694 4.955599 6.195728 12 O 6.265007 7.744722 6.576235 5.001126 7.126447 13 S 5.346982 6.577635 5.206968 4.521254 6.314999 14 C 4.298650 4.625105 2.641705 4.714346 5.387364 15 H 4.814405 4.905478 2.787038 5.361846 5.876801 16 H 4.827138 4.839015 2.639672 5.434876 5.896032 17 C 3.759680 5.384474 4.710619 2.637667 4.616646 18 H 4.099586 5.876567 5.406056 2.646179 4.827566 19 H 4.050734 5.807982 5.353092 2.637051 4.779212 11 12 13 14 15 11 O 0.000000 12 O 2.955915 0.000000 13 S 1.562790 1.433158 0.000000 14 C 1.424665 4.208539 2.779460 0.000000 15 H 2.014146 4.806233 3.395753 1.118566 0.000000 16 H 2.002270 4.798439 3.427115 1.107190 1.783042 17 C 2.661651 2.518539 1.890111 3.076431 3.810464 18 H 3.384585 2.703004 2.431460 3.846729 4.363583 19 H 3.389411 2.612871 2.431928 3.864119 4.737815 16 17 18 19 16 H 0.000000 17 C 3.875168 0.000000 18 H 4.773152 1.104733 0.000000 19 H 4.469803 1.106443 1.744722 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.271982 0.247199 0.069037 2 6 0 2.232312 1.170543 0.062029 3 6 0 0.888697 0.749135 -0.010107 4 6 0 0.590927 -0.621843 -0.049774 5 6 0 1.658959 -1.547601 -0.050041 6 6 0 2.981335 -1.122135 0.005118 7 1 0 4.304987 0.584226 0.123234 8 1 0 2.457857 2.234840 0.107842 9 1 0 1.439847 -2.613510 -0.091438 10 1 0 3.790737 -1.850802 0.001731 11 8 0 -1.497953 1.376661 -0.015102 12 8 0 -3.280791 -0.976764 0.127444 13 16 0 -2.245612 0.004321 -0.013341 14 6 0 -0.146639 1.825755 -0.059059 15 1 0 -0.095511 2.444733 -0.989352 16 1 0 -0.074502 2.530912 0.791482 17 6 0 -0.777370 -1.185319 -0.052636 18 1 0 -0.945983 -1.834760 -0.930264 19 1 0 -0.918921 -1.858346 0.814089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659829 0.6609287 0.5205529 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8352237542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000688 -0.000040 -0.000361 Ang= -0.09 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 0.000038 0.000350 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) = -0.445887204717E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651882 -0.000317670 0.000118111 2 6 0.001226649 0.001028906 -0.000868316 3 6 -0.001029828 -0.000294247 -0.001310690 4 6 0.001116921 -0.001744414 0.001376965 5 6 0.000071323 0.000466181 0.000093296 6 6 -0.000645002 -0.000369297 -0.000085494 7 1 -0.000085837 -0.000002066 -0.000006239 8 1 0.000164981 -0.000344703 -0.000007001 9 1 -0.000087835 0.000283647 0.000013986 10 1 0.000092847 -0.000070319 0.000024374 11 8 0.002997297 0.000538293 -0.000997708 12 8 0.001194241 0.001167755 0.002415176 13 16 -0.005946580 0.003759952 -0.003123783 14 6 0.005145922 -0.004921492 -0.000826737 15 1 -0.004804066 0.002225758 0.001508075 16 1 -0.002239112 -0.001447726 0.002522541 17 6 0.003925834 0.000194416 -0.000533829 18 1 -0.000171622 -0.000488919 -0.001057163 19 1 -0.000274252 0.000335946 0.000744435 ------------------------------------------------------------------- Cartesian Forces: Max 0.005946580 RMS 0.001897057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004601650 RMS 0.001117587 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 ITU= 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01646 0.01819 0.01837 0.02012 0.02019 Eigenvalues --- 0.02122 0.02153 0.02201 0.02287 0.02457 Eigenvalues --- 0.03590 0.04267 0.04615 0.05331 0.06087 Eigenvalues --- 0.06674 0.07997 0.08696 0.11689 0.12619 Eigenvalues --- 0.15985 0.16000 0.16001 0.16014 0.17163 Eigenvalues --- 0.21381 0.22023 0.22637 0.23875 0.24610 Eigenvalues --- 0.24847 0.33611 0.33657 0.33673 0.33682 Eigenvalues --- 0.35095 0.36597 0.37232 0.37461 0.38963 Eigenvalues --- 0.39736 0.40336 0.41005 0.42173 0.43221 Eigenvalues --- 0.47924 0.48445 0.50970 0.72425 1.04750 Eigenvalues --- 1.08810 RFO step: Lambda=-1.16193478D-03 EMin= 1.64625250D-02 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.01874561 RMS(Int)= 0.00048114 Iteration 2 RMS(Cart)= 0.00040128 RMS(Int)= 0.00027079 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00027079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62769 0.00079 0.00000 0.00371 0.00370 2.63139 R2 2.64807 0.00008 0.00000 0.00200 0.00201 2.65008 R3 2.05592 0.00005 0.00000 0.00093 0.00093 2.05684 R4 2.66451 -0.00070 0.00000 0.00011 0.00010 2.66460 R5 2.05772 0.00038 0.00000 0.00248 0.00248 2.06020 R6 2.65224 -0.00106 0.00000 -0.00276 -0.00282 2.64941 R7 2.82413 -0.00061 0.00000 0.01379 0.01377 2.83790 R8 2.67095 0.00051 0.00000 0.00140 0.00141 2.67236 R9 2.79638 0.00090 0.00000 0.00080 0.00076 2.79714 R10 2.62716 0.00069 0.00000 0.00287 0.00287 2.63003 R11 2.05788 0.00029 0.00000 0.00203 0.00203 2.05991 R12 2.05807 -0.00009 0.00000 0.00015 0.00015 2.05821 R13 2.95325 0.00437 0.00000 0.00721 0.00726 2.96051 R14 2.69223 0.00460 0.00000 0.01239 0.01242 2.70465 R15 2.70828 0.00155 0.00000 0.00378 0.00378 2.71206 R16 3.57179 -0.00307 0.00000 -0.00983 -0.00982 3.56197 R17 2.11378 -0.00389 0.00000 -0.01459 -0.01459 2.09919 R18 2.09229 0.00190 0.00000 0.00719 0.00719 2.09947 R19 2.08764 0.00060 0.00000 0.00561 0.00561 2.09325 R20 2.09087 0.00085 0.00000 0.00626 0.00626 2.09713 A1 2.08699 -0.00025 0.00000 -0.00079 -0.00080 2.08619 A2 2.09957 0.00020 0.00000 0.00193 0.00194 2.10151 A3 2.09662 0.00005 0.00000 -0.00115 -0.00114 2.09548 A4 2.11097 0.00013 0.00000 0.00197 0.00193 2.11290 A5 2.08742 -0.00009 0.00000 -0.00102 -0.00101 2.08641 A6 2.08478 -0.00004 0.00000 -0.00091 -0.00091 2.08387 A7 2.08928 0.00044 0.00000 -0.00149 -0.00150 2.08779 A8 2.03368 -0.00049 0.00000 -0.00159 -0.00157 2.03211 A9 2.16012 0.00005 0.00000 0.00301 0.00298 2.16311 A10 2.07087 -0.00009 0.00000 0.00210 0.00206 2.07293 A11 2.17510 0.00093 0.00000 0.00217 0.00204 2.17714 A12 2.03679 -0.00084 0.00000 -0.00371 -0.00372 2.03306 A13 2.11566 0.00004 0.00000 0.00053 0.00052 2.11619 A14 2.08182 -0.00009 0.00000 -0.00282 -0.00282 2.07900 A15 2.08570 0.00005 0.00000 0.00230 0.00230 2.08800 A16 2.09227 -0.00026 0.00000 -0.00195 -0.00196 2.09031 A17 2.09416 0.00006 0.00000 -0.00048 -0.00048 2.09368 A18 2.09675 0.00020 0.00000 0.00244 0.00244 2.09919 A19 2.39004 -0.00128 0.00000 0.00167 0.00181 2.39185 A20 2.81396 -0.00201 0.00000 -0.02192 -0.02183 2.79213 A21 1.75284 -0.00025 0.00000 0.00089 0.00076 1.75361 A22 1.70345 0.00213 0.00000 0.01689 0.01655 1.72000 A23 2.01419 -0.00033 0.00000 -0.00803 -0.00834 2.00585 A24 1.96982 -0.00143 0.00000 -0.04183 -0.04157 1.92825 A25 1.81672 -0.00010 0.00000 -0.00211 -0.00297 1.81375 A26 1.85822 0.00211 0.00000 0.05773 0.05759 1.91581 A27 2.06983 0.00096 0.00000 0.00290 0.00290 2.07272 A28 1.94606 -0.00064 0.00000 -0.00631 -0.00616 1.93990 A29 1.92666 -0.00045 0.00000 -0.00253 -0.00269 1.92398 A30 1.84207 -0.00020 0.00000 0.00074 0.00073 1.84280 A31 1.84127 -0.00014 0.00000 -0.00086 -0.00084 1.84043 A32 1.81851 0.00046 0.00000 0.00711 0.00710 1.82562 A33 3.82804 0.00069 0.00000 0.01590 0.01602 3.84406 A34 3.67494 0.00201 0.00000 0.05562 0.05461 3.72956 A35 2.17825 -0.00174 0.00001 -0.03076 -0.03205 2.14621 A36 1.90817 0.00311 0.00000 0.06819 0.06880 1.97697 D1 -0.00133 0.00007 0.00000 0.00580 0.00578 0.00445 D2 -3.13753 -0.00008 0.00000 -0.00270 -0.00268 -3.14021 D3 3.13971 0.00008 0.00000 0.00564 0.00562 -3.13786 D4 0.00351 -0.00006 0.00000 -0.00286 -0.00284 0.00066 D5 -0.01215 0.00007 0.00000 0.00374 0.00371 -0.00844 D6 3.13263 0.00000 0.00000 0.00093 0.00094 3.13357 D7 3.13000 0.00005 0.00000 0.00389 0.00387 3.13387 D8 -0.00841 -0.00002 0.00000 0.00108 0.00110 -0.00731 D9 0.02148 -0.00021 0.00000 -0.01577 -0.01569 0.00580 D10 -3.10566 -0.00025 0.00000 -0.01063 -0.01059 -3.11625 D11 -3.12549 -0.00007 0.00000 -0.00728 -0.00724 -3.13273 D12 0.03055 -0.00011 0.00000 -0.00214 -0.00214 0.02841 D13 -0.02757 0.00023 0.00000 0.01586 0.01579 -0.01179 D14 3.08161 0.00046 0.00000 0.03732 0.03713 3.11875 D15 3.09847 0.00027 0.00000 0.01029 0.01024 3.10871 D16 -0.07553 0.00050 0.00000 0.03175 0.03158 -0.04394 D17 -3.05097 -0.00100 0.00000 -0.03912 -0.03876 -3.08972 D18 -0.97126 0.00050 -0.00001 -0.02012 -0.02103 -0.99229 D19 0.10572 -0.00104 0.00000 -0.03371 -0.03337 0.07235 D20 2.18543 0.00045 -0.00001 -0.01471 -0.01565 2.16978 D21 0.01442 -0.00011 0.00000 -0.00653 -0.00652 0.00789 D22 -3.13021 -0.00001 0.00000 -0.00265 -0.00268 -3.13289 D23 -3.09733 -0.00036 0.00000 -0.02640 -0.02622 -3.12355 D24 0.04123 -0.00025 0.00000 -0.02251 -0.02238 0.01885 D25 0.00828 0.00002 0.00000 -0.01299 -0.01295 -0.00466 D26 2.15274 -0.00005 0.00000 -0.01526 -0.01511 2.13763 D27 -2.11785 -0.00014 0.00000 -0.01185 -0.01169 -2.12954 D28 3.11804 0.00026 0.00000 0.00818 0.00806 3.12610 D29 -1.02068 0.00019 0.00000 0.00591 0.00589 -1.01479 D30 0.99191 0.00010 0.00000 0.00933 0.00931 1.00123 D31 0.00555 -0.00004 0.00000 -0.00330 -0.00328 0.00227 D32 -3.13923 0.00003 0.00000 -0.00050 -0.00050 -3.13973 D33 -3.13300 -0.00014 0.00000 -0.00719 -0.00713 -3.14013 D34 0.00540 -0.00008 0.00000 -0.00438 -0.00435 0.00105 D35 2.87885 -0.00108 0.00000 -0.04018 -0.03972 2.83913 D36 0.02265 -0.00060 0.00000 -0.00378 -0.00381 0.01884 D37 -0.08235 0.00118 0.00000 0.02034 0.02012 -0.06223 D38 2.09395 -0.00144 0.00000 -0.03160 -0.03176 2.06219 D39 0.01851 -0.00008 0.00000 -0.00098 -0.00095 0.01756 D40 -2.17700 0.00026 0.00000 0.00479 0.00464 -2.17236 D41 2.18718 -0.00013 0.00000 -0.00306 -0.00322 2.18397 D42 -3.03155 0.00063 0.00000 0.01653 0.01708 -3.01447 D43 1.05612 0.00097 0.00000 0.02231 0.02267 1.07879 D44 -0.86288 0.00059 0.00000 0.01446 0.01482 -0.84807 Item Value Threshold Converged? Maximum Force 0.004602 0.000450 NO RMS Force 0.001118 0.000300 NO Maximum Displacement 0.079982 0.001800 NO RMS Displacement 0.018601 0.001200 NO Predicted change in Energy=-6.023431D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.716070 2.294033 0.297092 2 6 0 -2.323744 2.295039 0.317330 3 6 0 -1.596955 3.503335 0.311450 4 6 0 -2.284121 4.725240 0.291881 5 6 0 -3.697921 4.710656 0.263884 6 6 0 -4.407748 3.513527 0.264991 7 1 0 -4.266483 1.355061 0.305376 8 1 0 -1.785800 1.347084 0.340976 9 1 0 -4.237783 5.657347 0.240288 10 1 0 -5.496628 3.520779 0.241443 11 8 0 0.605520 4.626699 0.362325 12 8 0 0.380271 7.567807 0.557531 13 16 0 0.243545 6.150888 0.374966 14 6 0 -0.100071 3.382997 0.300779 15 1 0 0.258644 2.918636 -0.642445 16 1 0 0.248044 2.785096 1.170052 17 6 0 -1.637956 6.056786 0.311705 18 1 0 -1.936621 6.659075 -0.568665 19 1 0 -1.992771 6.642663 1.184865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392473 0.000000 3 C 2.439932 1.410048 0.000000 4 C 2.821573 2.430657 1.402010 0.000000 5 C 2.416920 2.779645 2.423623 1.414153 0.000000 6 C 1.402361 2.414647 2.811195 2.445150 1.391752 7 H 1.088435 2.158226 3.426587 3.909994 3.403675 8 H 2.150483 1.090212 2.164706 3.415065 3.869854 9 H 3.404012 3.869702 3.408637 2.165244 1.090060 10 H 2.162959 3.402262 3.900340 3.431249 2.156770 11 O 4.911388 3.744229 2.472940 2.892179 4.305386 12 O 6.682854 5.930554 4.526578 3.905092 4.988105 13 S 5.528106 4.632695 3.225060 2.903183 4.197829 14 C 3.776414 2.475611 1.501751 2.563546 3.835175 15 H 4.131732 2.824671 2.166803 3.256138 4.437023 16 H 4.088691 2.753431 2.158028 3.308655 4.483254 17 C 4.298497 3.823751 2.553780 1.480181 2.461261 18 H 4.792658 4.469862 3.293732 2.144998 2.755296 19 H 4.761144 4.445671 3.282515 2.135138 2.736493 6 7 8 9 10 6 C 0.000000 7 H 2.163461 0.000000 8 H 3.402037 2.480951 0.000000 9 H 2.150689 4.302875 4.959912 0.000000 10 H 1.089159 2.491522 4.301755 2.479842 0.000000 11 O 5.136291 5.868840 4.058909 4.953253 6.202732 12 O 6.280755 7.762353 6.590611 5.007687 7.142569 13 S 5.348111 6.583704 5.214972 4.510435 6.315448 14 C 4.309802 4.633739 2.643528 4.721968 5.398641 15 H 4.790881 4.880564 2.759826 5.338315 5.853801 16 H 4.798556 4.813898 2.625217 5.407118 5.865560 17 C 3.760597 5.386596 4.712112 2.631302 4.617966 18 H 4.086065 5.858735 5.391423 2.636894 4.814439 19 H 4.058297 5.822543 5.366390 2.627385 4.786775 11 12 13 14 15 11 O 0.000000 12 O 2.956172 0.000000 13 S 1.566633 1.435159 0.000000 14 C 1.431238 4.220105 2.790125 0.000000 15 H 2.011807 4.803074 3.388629 1.110845 0.000000 16 H 2.042478 4.823587 3.458430 1.110993 1.817440 17 C 2.660996 2.533152 1.884915 3.084535 3.788862 18 H 3.385229 2.731685 2.429366 3.855066 4.337686 19 H 3.389956 2.623122 2.428762 3.871607 4.719778 16 17 18 19 16 H 0.000000 17 C 3.872688 0.000000 18 H 4.775313 1.107703 0.000000 19 H 4.461199 1.109754 1.754505 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.276718 0.243306 0.050567 2 6 0 2.236540 1.169037 0.044984 3 6 0 0.890683 0.750821 0.000265 4 6 0 0.591240 -0.618453 -0.032229 5 6 0 1.656690 -1.548315 -0.033720 6 6 0 2.982594 -1.127129 0.005679 7 1 0 4.311758 0.577859 0.088764 8 1 0 2.465001 2.234514 0.078564 9 1 0 1.430499 -2.614124 -0.067188 10 1 0 3.790942 -1.857080 0.002158 11 8 0 -1.501409 1.377833 -0.013273 12 8 0 -3.295026 -0.968011 0.124259 13 16 0 -2.245466 -0.000774 -0.025942 14 6 0 -0.145945 1.836810 -0.035604 15 1 0 -0.078523 2.425291 -0.975349 16 1 0 -0.032183 2.511841 0.839437 17 6 0 -0.777149 -1.182405 -0.052349 18 1 0 -0.930421 -1.827767 -0.939491 19 1 0 -0.926360 -1.858757 0.814736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3659405 0.6589783 0.5192815 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6138953526 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000028 0.000596 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.450788516694E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000741506 0.000719892 -0.000018011 2 6 -0.000281589 0.000399358 0.000362389 3 6 -0.000023465 -0.000260285 -0.001611669 4 6 0.000417022 -0.000953233 0.000131609 5 6 -0.000537982 -0.000545799 0.000080933 6 6 0.001047050 0.000131394 0.000000171 7 1 0.000331302 0.000259847 -0.000077709 8 1 -0.000280329 0.000193077 -0.000181332 9 1 -0.000096481 -0.000461640 0.000107006 10 1 0.000339698 0.000120923 0.000062030 11 8 0.001227105 -0.004909992 0.001192465 12 8 -0.000497513 -0.001257899 0.002783278 13 16 -0.003472182 0.003156711 -0.004260410 14 6 -0.003173196 0.000636195 0.001313371 15 1 -0.000315036 -0.000636477 0.001085208 16 1 0.001633732 0.002141884 -0.001327869 17 6 0.002880250 0.002229309 0.000805001 18 1 0.000130348 -0.000870177 0.000315682 19 1 -0.000070238 -0.000093090 -0.000762142 ------------------------------------------------------------------- Cartesian Forces: Max 0.004909992 RMS 0.001467056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002925935 RMS 0.000794694 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -4.90D-04 DEPred=-6.02D-04 R= 8.14D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 1.5103D+00 5.0739D-01 Trust test= 8.14D-01 RLast= 1.69D-01 DXMaxT set to 8.98D-01 ITU= 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01505 0.01817 0.01838 0.02012 0.02021 Eigenvalues --- 0.02124 0.02154 0.02200 0.02287 0.02510 Eigenvalues --- 0.03202 0.04369 0.04591 0.06014 0.06117 Eigenvalues --- 0.06733 0.08053 0.10375 0.11554 0.12648 Eigenvalues --- 0.15999 0.16000 0.16005 0.16014 0.16668 Eigenvalues --- 0.21328 0.22019 0.22640 0.24040 0.24580 Eigenvalues --- 0.25119 0.33635 0.33658 0.33679 0.33703 Eigenvalues --- 0.36101 0.36354 0.37231 0.38279 0.39020 Eigenvalues --- 0.39740 0.40251 0.41024 0.42137 0.43571 Eigenvalues --- 0.47580 0.48449 0.51033 0.72668 1.04377 Eigenvalues --- 1.07887 RFO step: Lambda=-2.60326020D-04 EMin= 1.50541498D-02 Quartic linear search produced a step of -0.13007. Iteration 1 RMS(Cart)= 0.00780619 RMS(Int)= 0.00010092 Iteration 2 RMS(Cart)= 0.00008376 RMS(Int)= 0.00004194 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63139 -0.00160 -0.00048 -0.00217 -0.00265 2.62874 R2 2.65008 -0.00094 -0.00026 -0.00163 -0.00189 2.64819 R3 2.05684 -0.00039 -0.00012 -0.00087 -0.00100 2.05585 R4 2.66460 -0.00121 -0.00001 -0.00252 -0.00254 2.66207 R5 2.06020 -0.00031 -0.00032 -0.00042 -0.00074 2.05946 R6 2.64941 -0.00062 0.00037 -0.00138 -0.00103 2.64838 R7 2.83790 -0.00169 -0.00179 0.00111 -0.00070 2.83720 R8 2.67236 -0.00023 -0.00018 -0.00041 -0.00060 2.67176 R9 2.79714 0.00057 -0.00010 0.00290 0.00281 2.79994 R10 2.63003 -0.00133 -0.00037 -0.00163 -0.00200 2.62803 R11 2.05991 -0.00036 -0.00026 -0.00058 -0.00084 2.05907 R12 2.05821 -0.00034 -0.00002 -0.00093 -0.00094 2.05727 R13 2.96051 0.00272 -0.00094 0.00478 0.00384 2.96435 R14 2.70465 -0.00198 -0.00162 0.00190 0.00028 2.70492 R15 2.71206 -0.00094 -0.00049 0.00033 -0.00016 2.71190 R16 3.56197 -0.00293 0.00128 -0.00209 -0.00080 3.56118 R17 2.09919 -0.00076 0.00190 -0.00461 -0.00271 2.09648 R18 2.09947 -0.00168 -0.00093 -0.00050 -0.00143 2.09804 R19 2.09325 -0.00076 -0.00073 0.00078 0.00005 2.09331 R20 2.09713 -0.00063 -0.00081 0.00130 0.00048 2.09761 A1 2.08619 0.00016 0.00010 0.00015 0.00025 2.08644 A2 2.10151 -0.00024 -0.00025 -0.00046 -0.00071 2.10080 A3 2.09548 0.00008 0.00015 0.00031 0.00046 2.09595 A4 2.11290 -0.00019 -0.00025 -0.00032 -0.00057 2.11233 A5 2.08641 -0.00006 0.00013 -0.00053 -0.00040 2.08601 A6 2.08387 0.00025 0.00012 0.00085 0.00097 2.08485 A7 2.08779 0.00042 0.00019 0.00104 0.00124 2.08903 A8 2.03211 -0.00045 0.00020 -0.00131 -0.00109 2.03103 A9 2.16311 0.00003 -0.00039 0.00037 -0.00006 2.16305 A10 2.07293 -0.00045 -0.00027 -0.00082 -0.00108 2.07185 A11 2.17714 0.00031 -0.00027 0.00145 0.00119 2.17834 A12 2.03306 0.00014 0.00048 -0.00061 -0.00011 2.03295 A13 2.11619 -0.00022 -0.00007 -0.00037 -0.00044 2.11575 A14 2.07900 0.00043 0.00037 0.00102 0.00139 2.08039 A15 2.08800 -0.00021 -0.00030 -0.00065 -0.00095 2.08705 A16 2.09031 0.00027 0.00025 0.00037 0.00062 2.09093 A17 2.09368 -0.00001 0.00006 0.00002 0.00009 2.09377 A18 2.09919 -0.00026 -0.00032 -0.00039 -0.00071 2.09849 A19 2.39185 -0.00138 -0.00024 -0.00329 -0.00352 2.38833 A20 2.79213 -0.00095 0.00284 -0.00983 -0.00705 2.78508 A21 1.75361 0.00078 -0.00010 0.00241 0.00227 1.75587 A22 1.72000 -0.00009 -0.00215 0.00263 0.00036 1.72037 A23 2.00585 0.00076 0.00109 0.00123 0.00236 2.00821 A24 1.92825 0.00190 0.00541 0.00411 0.00951 1.93775 A25 1.81375 0.00151 0.00039 0.01185 0.01236 1.82611 A26 1.91581 -0.00126 -0.00749 0.00922 0.00176 1.91757 A27 2.07272 -0.00051 -0.00038 -0.00128 -0.00163 2.07109 A28 1.93990 -0.00006 0.00080 -0.00295 -0.00216 1.93775 A29 1.92398 0.00001 0.00035 -0.00017 0.00016 1.92414 A30 1.84280 0.00027 -0.00010 0.00094 0.00082 1.84362 A31 1.84043 0.00039 0.00011 0.00218 0.00229 1.84273 A32 1.82562 -0.00003 -0.00092 0.00194 0.00101 1.82663 A33 3.84406 0.00065 -0.00208 0.01333 0.01126 3.85532 A34 3.72956 0.00026 -0.00710 0.02107 0.01412 3.74368 A35 2.14621 -0.00070 0.00417 -0.00671 -0.00235 2.14386 A36 1.97697 -0.00232 -0.00895 -0.00518 -0.01418 1.96279 D1 0.00445 -0.00011 -0.00075 -0.00216 -0.00291 0.00154 D2 -3.14021 0.00002 0.00035 -0.00005 0.00029 -3.13992 D3 -3.13786 -0.00009 -0.00073 -0.00142 -0.00215 -3.14001 D4 0.00066 0.00004 0.00037 0.00069 0.00106 0.00172 D5 -0.00844 0.00004 -0.00048 0.00324 0.00276 -0.00568 D6 3.13357 0.00008 -0.00012 0.00337 0.00325 3.13681 D7 3.13387 0.00002 -0.00050 0.00250 0.00200 3.13587 D8 -0.00731 0.00006 -0.00014 0.00263 0.00249 -0.00482 D9 0.00580 0.00011 0.00204 -0.00172 0.00031 0.00610 D10 -3.11625 -0.00010 0.00138 -0.00727 -0.00590 -3.12215 D11 -3.13273 -0.00002 0.00094 -0.00383 -0.00289 -3.13562 D12 0.02841 -0.00023 0.00028 -0.00938 -0.00911 0.01930 D13 -0.01179 -0.00003 -0.00205 0.00443 0.00239 -0.00939 D14 3.11875 -0.00018 -0.00483 0.00736 0.00254 3.12129 D15 3.10871 0.00018 -0.00133 0.01040 0.00909 3.11780 D16 -0.04394 0.00003 -0.00411 0.01333 0.00924 -0.03470 D17 -3.08972 0.00019 0.00504 -0.01048 -0.00552 -3.09524 D18 -0.99229 -0.00075 0.00274 -0.02365 -0.02078 -1.01307 D19 0.07235 -0.00003 0.00434 -0.01631 -0.01204 0.06031 D20 2.16978 -0.00097 0.00203 -0.02947 -0.02730 2.14249 D21 0.00789 -0.00004 0.00085 -0.00340 -0.00255 0.00534 D22 -3.13289 -0.00009 0.00035 -0.00396 -0.00361 -3.13650 D23 -3.12355 0.00010 0.00341 -0.00609 -0.00270 -3.12625 D24 0.01885 0.00004 0.00291 -0.00665 -0.00375 0.01510 D25 -0.00466 0.00011 0.00168 -0.00273 -0.00103 -0.00570 D26 2.13763 0.00002 0.00197 -0.00512 -0.00314 2.13449 D27 -2.12954 -0.00004 0.00152 -0.00460 -0.00308 -2.13262 D28 3.12610 -0.00004 -0.00105 0.00013 -0.00089 3.12521 D29 -1.01479 -0.00013 -0.00077 -0.00226 -0.00300 -1.01779 D30 1.00123 -0.00019 -0.00121 -0.00174 -0.00294 0.99829 D31 0.00227 0.00003 0.00043 -0.00047 -0.00004 0.00223 D32 -3.13973 -0.00001 0.00007 -0.00060 -0.00053 -3.14026 D33 -3.14013 0.00009 0.00093 0.00010 0.00102 -3.13911 D34 0.00105 0.00005 0.00057 -0.00003 0.00053 0.00158 D35 2.83913 -0.00186 0.00517 -0.04179 -0.03656 2.80258 D36 0.01884 0.00017 0.00050 -0.00171 -0.00119 0.01764 D37 -0.06223 -0.00008 -0.00262 0.01075 0.00817 -0.05406 D38 2.06219 0.00030 0.00413 0.00423 0.00843 2.07062 D39 0.01756 -0.00020 0.00012 -0.00293 -0.00284 0.01473 D40 -2.17236 0.00002 -0.00060 0.00119 0.00056 -2.17180 D41 2.18397 -0.00021 0.00042 -0.00221 -0.00182 2.18215 D42 -3.01447 0.00076 -0.00222 0.01332 0.01115 -3.00332 D43 1.07879 0.00097 -0.00295 0.01745 0.01455 1.09334 D44 -0.84807 0.00074 -0.00193 0.01405 0.01217 -0.83590 Item Value Threshold Converged? Maximum Force 0.002926 0.000450 NO RMS Force 0.000795 0.000300 NO Maximum Displacement 0.038172 0.001800 NO RMS Displacement 0.007805 0.001200 NO Predicted change in Energy=-1.427755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.714644 2.294857 0.292938 2 6 0 -2.323704 2.295837 0.311868 3 6 0 -1.598302 3.503407 0.307246 4 6 0 -2.284400 4.725331 0.290660 5 6 0 -3.697962 4.710238 0.267292 6 6 0 -4.406218 3.513408 0.267010 7 1 0 -4.264084 1.355904 0.298217 8 1 0 -1.786264 1.347933 0.330443 9 1 0 -4.239401 5.655641 0.249439 10 1 0 -5.494680 3.520563 0.247582 11 8 0 0.607145 4.624590 0.358367 12 8 0 0.382106 7.564957 0.565598 13 16 0 0.243172 6.150419 0.367569 14 6 0 -0.101817 3.382350 0.302929 15 1 0 0.250545 2.900136 -0.632005 16 1 0 0.253665 2.805295 1.182281 17 6 0 -1.638166 6.058517 0.308957 18 1 0 -1.938975 6.658109 -0.572559 19 1 0 -1.992665 6.645256 1.181990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391070 0.000000 3 C 2.437150 1.408706 0.000000 4 C 2.820072 2.429904 1.401465 0.000000 5 C 2.415574 2.778472 2.422109 1.413836 0.000000 6 C 1.401361 2.412749 2.808222 2.443651 1.390693 7 H 1.087909 2.156093 3.423192 3.907972 3.401913 8 H 2.148656 1.089820 2.163778 3.414167 3.868290 9 H 3.401783 3.868084 3.407471 2.165457 1.089615 10 H 2.161698 3.399879 3.896873 3.429172 2.154974 11 O 4.910173 3.743678 2.474603 2.894091 4.306922 12 O 6.680692 5.928693 4.526030 3.905037 4.988523 13 S 5.525870 4.631388 3.225111 2.902655 4.197227 14 C 3.772964 2.473331 1.501379 2.562697 3.833642 15 H 4.116383 2.807638 2.159714 3.257084 4.435754 16 H 4.098653 2.767669 2.163984 3.305041 4.481224 17 C 4.298506 3.824621 2.555421 1.481667 2.462184 18 H 4.789577 4.467622 3.292759 2.144784 2.755646 19 H 4.762520 4.447937 3.285105 2.136748 2.736604 6 7 8 9 10 6 C 0.000000 7 H 2.162407 0.000000 8 H 3.399627 2.478042 0.000000 9 H 2.148790 4.300085 4.957902 0.000000 10 H 1.088659 2.490518 4.298783 2.476750 0.000000 11 O 5.135842 5.866583 4.057791 4.956202 6.201888 12 O 6.279510 7.759569 6.588513 5.010366 7.141069 13 S 5.346098 6.580847 5.213814 4.511343 6.312962 14 C 4.306545 4.629359 2.641396 4.721261 5.394917 15 H 4.782235 4.861259 2.735733 5.341289 5.845187 16 H 4.801422 4.826216 2.647800 5.402065 5.867601 17 C 3.760512 5.386105 4.712960 2.632921 4.617107 18 H 4.084276 5.854722 5.388571 2.640565 4.812470 19 H 4.058435 5.823886 5.369299 2.626178 4.785492 11 12 13 14 15 11 O 0.000000 12 O 2.956238 0.000000 13 S 1.568666 1.435073 0.000000 14 C 1.431385 4.218693 2.790233 0.000000 15 H 2.020333 4.817895 3.400521 1.109411 0.000000 16 H 2.028205 4.801163 3.442923 1.110234 1.816766 17 C 2.664584 2.533125 1.884493 3.085818 3.798422 18 H 3.388886 2.739560 2.429682 3.856452 4.349700 19 H 3.394180 2.620177 2.430456 3.872288 4.727420 16 17 18 19 16 H 0.000000 17 C 3.863310 0.000000 18 H 4.767736 1.107731 0.000000 19 H 4.448741 1.110009 1.755417 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.275019 0.243979 0.048701 2 6 0 2.235710 1.168577 0.043059 3 6 0 0.891442 0.749721 -0.001170 4 6 0 0.591435 -0.618892 -0.032770 5 6 0 1.657136 -1.547982 -0.030850 6 6 0 2.981603 -1.125713 0.007934 7 1 0 4.309318 0.579370 0.084518 8 1 0 2.464398 2.233707 0.073186 9 1 0 1.433075 -2.613910 -0.060131 10 1 0 3.789762 -1.855136 0.007561 11 8 0 -1.501572 1.379790 -0.013874 12 8 0 -3.294651 -0.966044 0.131967 13 16 0 -2.244804 -0.001509 -0.032128 14 6 0 -0.144840 1.835757 -0.029203 15 1 0 -0.061044 2.434705 -0.959273 16 1 0 -0.051003 2.498810 0.856334 17 6 0 -0.777918 -1.184308 -0.055479 18 1 0 -0.927486 -1.827801 -0.944645 19 1 0 -0.927895 -1.862412 0.810432 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3661750 0.6592562 0.5195023 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.6516712414 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000159 0.000094 -0.000009 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.453009203120E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168870 -0.000180309 0.000044610 2 6 0.000333293 -0.000517906 0.000018410 3 6 0.001151805 0.000629700 -0.000537396 4 6 0.000712850 0.000348434 0.000233757 5 6 -0.000236326 0.000336045 0.000029424 6 6 -0.000034279 0.000107724 -0.000009193 7 1 0.000041443 -0.000051359 -0.000048379 8 1 -0.000043915 -0.000049517 -0.000049181 9 1 -0.000095214 -0.000127566 0.000039937 10 1 -0.000051778 0.000073832 0.000024629 11 8 0.000601813 -0.004095844 -0.000347461 12 8 -0.000493486 -0.001154739 0.003117049 13 16 -0.003232110 0.002899450 -0.004740816 14 6 -0.002591189 0.001244769 0.002501363 15 1 0.000843065 -0.000030944 0.000606230 16 1 0.000542923 0.000541447 -0.001114636 17 6 0.002431243 0.001044363 0.000761869 18 1 0.000205246 -0.000799639 0.000403396 19 1 0.000083487 -0.000217942 -0.000933612 ------------------------------------------------------------------- Cartesian Forces: Max 0.004740816 RMS 0.001324754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003047941 RMS 0.000592892 Search for a local minimum. Step number 12 out of a maximum of 110 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 9 8 10 11 12 DE= -2.22D-04 DEPred=-1.43D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.85D-02 DXNew= 1.5103D+00 2.0547D-01 Trust test= 1.56D+00 RLast= 6.85D-02 DXMaxT set to 8.98D-01 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00633 0.01814 0.01820 0.02012 0.02020 Eigenvalues --- 0.02122 0.02154 0.02187 0.02275 0.02301 Eigenvalues --- 0.02769 0.04414 0.04956 0.05473 0.06152 Eigenvalues --- 0.06638 0.08056 0.11042 0.12376 0.13590 Eigenvalues --- 0.15993 0.16000 0.16003 0.16025 0.16327 Eigenvalues --- 0.20853 0.22003 0.22638 0.23837 0.24554 Eigenvalues --- 0.24825 0.33622 0.33656 0.33679 0.33813 Eigenvalues --- 0.34812 0.36802 0.37241 0.37634 0.38970 Eigenvalues --- 0.39734 0.40636 0.41196 0.42244 0.44925 Eigenvalues --- 0.47553 0.48449 0.56689 0.70680 1.02186 Eigenvalues --- 1.05196 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-1.28872455D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29985 -1.29985 Iteration 1 RMS(Cart)= 0.03719554 RMS(Int)= 0.00539396 Iteration 2 RMS(Cart)= 0.00413151 RMS(Int)= 0.00148178 Iteration 3 RMS(Cart)= 0.00010208 RMS(Int)= 0.00147970 Iteration 4 RMS(Cart)= 0.00000060 RMS(Int)= 0.00147970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62874 0.00021 -0.00345 -0.00135 -0.00478 2.62396 R2 2.64819 0.00031 -0.00246 0.00013 -0.00224 2.64595 R3 2.05585 0.00002 -0.00129 -0.00061 -0.00190 2.05395 R4 2.66207 0.00038 -0.00330 -0.00070 -0.00407 2.65800 R5 2.05946 0.00002 -0.00096 0.00058 -0.00039 2.05908 R6 2.64838 0.00001 -0.00134 -0.00211 -0.00459 2.64380 R7 2.83720 -0.00129 -0.00091 0.00092 -0.00108 2.83612 R8 2.67176 0.00033 -0.00078 0.00182 0.00103 2.67279 R9 2.79994 -0.00046 0.00365 0.00218 0.00576 2.80570 R10 2.62803 0.00011 -0.00260 -0.00143 -0.00395 2.62408 R11 2.05907 -0.00006 -0.00109 -0.00050 -0.00159 2.05748 R12 2.05727 0.00005 -0.00123 -0.00076 -0.00199 2.05528 R13 2.96435 0.00224 0.00500 0.01318 0.01899 2.98334 R14 2.70492 -0.00181 0.00036 0.00034 0.00068 2.70561 R15 2.71190 -0.00076 -0.00021 0.00043 0.00022 2.71212 R16 3.56118 -0.00305 -0.00104 -0.02257 -0.02257 3.53860 R17 2.09648 -0.00023 -0.00352 -0.01411 -0.01764 2.07884 R18 2.09804 -0.00099 -0.00187 -0.00313 -0.00500 2.09304 R19 2.09331 -0.00081 0.00007 -0.00137 -0.00130 2.09200 R20 2.09761 -0.00088 0.00063 -0.00082 -0.00019 2.09742 A1 2.08644 -0.00003 0.00033 -0.00006 0.00015 2.08659 A2 2.10080 -0.00005 -0.00093 -0.00064 -0.00151 2.09929 A3 2.09595 0.00008 0.00060 0.00070 0.00135 2.09730 A4 2.11233 -0.00016 -0.00074 -0.00121 -0.00223 2.11010 A5 2.08601 0.00002 -0.00052 -0.00115 -0.00153 2.08447 A6 2.08485 0.00015 0.00126 0.00236 0.00375 2.08860 A7 2.08903 0.00020 0.00162 0.00230 0.00431 2.09334 A8 2.03103 -0.00034 -0.00141 -0.00432 -0.00476 2.02627 A9 2.16305 0.00015 -0.00008 0.00225 0.00046 2.16351 A10 2.07185 -0.00007 -0.00140 -0.00106 -0.00249 2.06936 A11 2.17834 0.00014 0.00155 0.00268 0.00376 2.18210 A12 2.03295 -0.00008 -0.00014 -0.00152 -0.00122 2.03173 A13 2.11575 -0.00005 -0.00057 -0.00094 -0.00166 2.11408 A14 2.08039 0.00017 0.00181 0.00252 0.00440 2.08479 A15 2.08705 -0.00013 -0.00123 -0.00158 -0.00274 2.08432 A16 2.09093 0.00011 0.00081 0.00113 0.00189 2.09282 A17 2.09377 0.00002 0.00011 0.00004 0.00017 2.09394 A18 2.09849 -0.00013 -0.00092 -0.00116 -0.00206 2.09643 A19 2.38833 -0.00093 -0.00457 -0.01231 -0.01491 2.37342 A20 2.78508 -0.00111 -0.00916 -0.04727 -0.05683 2.72825 A21 1.75587 0.00064 0.00295 0.01126 0.01081 1.76668 A22 1.72037 0.00013 0.00047 0.01123 0.00298 1.72334 A23 2.00821 0.00021 0.00307 0.00206 0.00448 2.01269 A24 1.93775 0.00053 0.01236 -0.00851 0.00434 1.94209 A25 1.82611 -0.00010 0.01607 -0.00029 0.01577 1.84188 A26 1.91757 -0.00056 0.00228 0.01823 0.02044 1.93801 A27 2.07109 -0.00019 -0.00211 -0.00297 -0.00341 2.06768 A28 1.93775 -0.00003 -0.00280 -0.01034 -0.01236 1.92539 A29 1.92414 -0.00005 0.00021 -0.00086 -0.00240 1.92174 A30 1.84362 0.00003 0.00106 0.00101 0.00082 1.84444 A31 1.84273 0.00029 0.00298 0.00904 0.01211 1.85483 A32 1.82663 -0.00001 0.00132 0.00610 0.00755 1.83418 A33 3.85532 -0.00003 0.01464 0.00972 0.02477 3.88009 A34 3.74368 -0.00067 0.01835 0.01794 0.03621 3.77989 A35 2.14386 0.00024 -0.00305 -0.00048 -0.00341 2.14044 A36 1.96279 -0.00074 -0.01843 0.00316 -0.01436 1.94843 D1 0.00154 -0.00003 -0.00379 -0.00388 -0.00779 -0.00625 D2 -3.13992 -0.00002 0.00038 -0.00314 -0.00290 3.14037 D3 -3.14001 -0.00003 -0.00279 -0.00231 -0.00513 3.13805 D4 0.00172 -0.00002 0.00137 -0.00157 -0.00024 0.00148 D5 -0.00568 0.00003 0.00359 0.01010 0.01371 0.00803 D6 3.13681 0.00003 0.00422 0.00892 0.01327 -3.13310 D7 3.13587 0.00002 0.00260 0.00853 0.01105 -3.13626 D8 -0.00482 0.00003 0.00323 0.00736 0.01061 0.00579 D9 0.00610 0.00000 0.00040 -0.01045 -0.01002 -0.00392 D10 -3.12215 -0.00011 -0.00767 -0.02812 -0.03598 3.12506 D11 -3.13562 -0.00001 -0.00376 -0.01118 -0.01493 3.13263 D12 0.01930 -0.00012 -0.01184 -0.02885 -0.04088 -0.02157 D13 -0.00939 0.00004 0.00311 0.01814 0.02139 0.01200 D14 3.12129 -0.00001 0.00331 0.03025 0.03302 -3.12888 D15 3.11780 0.00015 0.01182 0.03717 0.04945 -3.11594 D16 -0.03470 0.00011 0.01201 0.04928 0.06108 0.02638 D17 -3.09524 -0.00012 -0.00717 -0.04656 -0.05455 3.13340 D18 -1.01307 -0.00008 -0.02701 -0.05672 -0.08375 -1.09682 D19 0.06031 -0.00023 -0.01565 -0.06507 -0.08169 -0.02137 D20 2.14249 -0.00020 -0.03548 -0.07522 -0.11090 2.03159 D21 0.00534 -0.00004 -0.00332 -0.01210 -0.01562 -0.01028 D22 -3.13650 -0.00005 -0.00469 -0.01157 -0.01646 3.13022 D23 -3.12625 0.00000 -0.00351 -0.02323 -0.02629 3.13065 D24 0.01510 -0.00001 -0.00488 -0.02270 -0.02713 -0.01203 D25 -0.00570 0.00018 -0.00134 -0.00363 -0.00408 -0.00978 D26 2.13449 0.00004 -0.00409 -0.01387 -0.01655 2.11794 D27 -2.13262 -0.00003 -0.00400 -0.01304 -0.01602 -2.14864 D28 3.12521 0.00013 -0.00116 0.00824 0.00731 3.13252 D29 -1.01779 -0.00001 -0.00390 -0.00201 -0.00515 -1.02294 D30 0.99829 -0.00007 -0.00382 -0.00118 -0.00463 0.99366 D31 0.00223 0.00001 -0.00005 -0.00209 -0.00197 0.00027 D32 -3.14026 0.00000 -0.00068 -0.00091 -0.00152 3.14140 D33 -3.13911 0.00001 0.00132 -0.00262 -0.00113 -3.14024 D34 0.00158 0.00001 0.00069 -0.00145 -0.00069 0.00090 D35 2.80258 -0.00211 -0.04752 -0.18383 -0.22513 2.57745 D36 0.01764 0.00015 -0.00155 -0.00282 -0.00475 0.01289 D37 -0.05406 0.00008 0.01062 0.04185 0.05357 -0.00049 D38 2.07062 0.00040 0.01095 0.03565 0.04715 2.11776 D39 0.01473 -0.00028 -0.00369 -0.01807 -0.02226 -0.00754 D40 -2.17180 -0.00012 0.00073 -0.00278 -0.00387 -2.17567 D41 2.18215 -0.00024 -0.00236 -0.01363 -0.01760 2.16455 D42 -3.00332 0.00085 0.01449 0.05823 0.07775 -2.92557 D43 1.09334 0.00100 0.01891 0.07352 0.09614 1.18948 D44 -0.83590 0.00089 0.01582 0.06267 0.08242 -0.75348 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.138137 0.001800 NO RMS Displacement 0.037533 0.001200 NO Predicted change in Energy=-4.839811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.709352 2.296922 0.269401 2 6 0 -2.320848 2.297814 0.279010 3 6 0 -1.599379 3.505156 0.293071 4 6 0 -2.281863 4.726435 0.292774 5 6 0 -3.696157 4.710829 0.293049 6 6 0 -4.400840 3.514375 0.281380 7 1 0 -4.256717 1.358012 0.255235 8 1 0 -1.784749 1.349239 0.270821 9 1 0 -4.241885 5.652899 0.303603 10 1 0 -5.488424 3.521571 0.281962 11 8 0 0.613762 4.619140 0.328110 12 8 0 0.384586 7.547155 0.604169 13 16 0 0.234227 6.151396 0.305812 14 6 0 -0.104104 3.380369 0.324763 15 1 0 0.243895 2.840655 -0.568418 16 1 0 0.237713 2.878394 1.251011 17 6 0 -1.636195 6.063404 0.291307 18 1 0 -1.956129 6.643790 -0.595449 19 1 0 -1.982190 6.655194 1.164211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388538 0.000000 3 C 2.431538 1.406552 0.000000 4 C 2.817944 2.428973 1.399038 0.000000 5 C 2.414059 2.777465 2.418703 1.414380 0.000000 6 C 1.400175 2.409646 2.801500 2.441165 1.388603 7 H 1.086904 2.152064 3.416592 3.904834 3.399564 8 H 2.145274 1.089616 2.163986 3.413657 3.867074 9 H 3.398138 3.866210 3.405253 2.167980 1.088773 10 H 2.159866 3.395751 3.889095 3.425471 2.150971 11 O 4.907694 3.742045 2.477939 2.897827 4.311037 12 O 6.666135 5.914447 4.513387 3.894018 4.979358 13 S 5.514536 4.623767 3.219450 2.891607 4.186086 14 C 3.764935 2.467381 1.500807 2.560381 3.830662 15 H 4.077468 2.755125 2.140417 3.267610 4.445637 16 H 4.108649 2.797873 2.164575 3.268293 4.444192 17 C 4.299401 3.827345 2.558513 1.484713 2.464326 18 H 4.766237 4.448056 3.281426 2.138058 2.748357 19 H 4.772663 4.459264 3.290619 2.137596 2.734440 6 7 8 9 10 6 C 0.000000 7 H 2.161331 0.000000 8 H 3.395858 2.472032 0.000000 9 H 2.144538 4.295184 4.955812 0.000000 10 H 1.087608 2.489739 4.293758 2.469187 0.000000 11 O 5.135068 5.861896 4.055662 4.964531 6.200279 12 O 6.266404 7.743961 6.575051 5.008272 7.127509 13 S 5.332760 6.568688 5.209433 4.503786 6.298038 14 C 4.299044 4.619410 2.636847 4.720812 5.386341 15 H 4.769656 4.809588 2.654061 5.365758 5.834918 16 H 4.781300 4.847993 2.718353 5.353714 5.843062 17 C 3.760440 5.386014 4.716549 2.637856 4.615264 18 H 4.066778 5.827161 5.367686 2.648555 4.795332 19 H 4.061281 5.836081 5.384263 2.617530 4.784520 11 12 13 14 15 11 O 0.000000 12 O 2.949915 0.000000 13 S 1.578718 1.435190 0.000000 14 C 1.431746 4.204640 2.791669 0.000000 15 H 2.025728 4.852412 3.424234 1.100076 0.000000 16 H 2.005830 4.715645 3.406750 1.107589 1.819831 17 C 2.673866 2.526452 1.872547 3.089838 3.828835 18 H 3.399486 2.781024 2.419170 3.863509 4.393708 19 H 3.403461 2.590535 2.429644 3.867345 4.744278 16 17 18 19 16 H 0.000000 17 C 3.817964 0.000000 18 H 4.732923 1.107041 0.000000 19 H 4.381749 1.109906 1.759890 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.269436 0.246131 0.030460 2 6 0 2.231888 1.168902 0.025550 3 6 0 0.890285 0.747206 -0.000171 4 6 0 0.588027 -0.618547 -0.025965 5 6 0 1.654359 -1.547616 -0.010514 6 6 0 2.976131 -1.122915 0.017133 7 1 0 4.302612 0.583222 0.047089 8 1 0 2.462382 2.233797 0.037105 9 1 0 1.435318 -2.614091 -0.019431 10 1 0 3.783363 -1.851701 0.028873 11 8 0 -1.503535 1.387122 -0.017997 12 8 0 -3.285848 -0.954951 0.182134 13 16 0 -2.238142 -0.009012 -0.077251 14 6 0 -0.144002 1.834541 0.019236 15 1 0 -0.022234 2.480577 -0.862795 16 1 0 -0.089206 2.424628 0.954942 17 6 0 -0.782752 -1.187240 -0.069880 18 1 0 -0.907021 -1.821825 -0.968433 19 1 0 -0.940115 -1.870559 0.790470 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3645319 0.6615446 0.5212600 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8637754206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000793 0.000233 -0.000051 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.463743956046E-01 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001623003 -0.001533368 0.000118525 2 6 0.000698932 -0.002337408 -0.000583417 3 6 0.003065910 0.001906379 0.001907098 4 6 -0.000464467 0.002790111 -0.000090377 5 6 0.000753265 0.001601283 -0.000252901 6 6 -0.001803556 -0.000071076 0.000011878 7 1 -0.000557529 -0.000581867 0.000024014 8 1 0.000378092 -0.000169050 0.000240689 9 1 0.000093197 0.000543542 -0.000121130 10 1 -0.000860582 -0.000093749 -0.000044009 11 8 -0.000471145 -0.002185765 -0.002742360 12 8 0.000112545 -0.000301538 0.006060815 13 16 -0.000193253 0.001843007 -0.009187392 14 6 -0.003221243 0.005265748 0.006985326 15 1 0.004686411 -0.001182342 -0.002452836 16 1 -0.000262209 -0.003127248 -0.000322611 17 6 -0.000558471 -0.002905924 0.001237876 18 1 0.000047569 0.000303845 0.000174225 19 1 0.000179538 0.000235419 -0.000963414 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187392 RMS 0.002366550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054102 RMS 0.001219743 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.07D-03 DEPred=-4.84D-04 R= 2.22D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 1.5103D+00 1.0826D+00 Trust test= 2.22D+00 RLast= 3.61D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00778 0.01629 0.01814 0.01834 0.02015 Eigenvalues --- 0.02019 0.02121 0.02153 0.02199 0.02288 Eigenvalues --- 0.02636 0.03557 0.04296 0.04608 0.06101 Eigenvalues --- 0.06302 0.08070 0.10226 0.12298 0.13131 Eigenvalues --- 0.14051 0.15992 0.16002 0.16003 0.16048 Eigenvalues --- 0.20705 0.21998 0.22636 0.23117 0.24528 Eigenvalues --- 0.24601 0.32136 0.33652 0.33676 0.33705 Eigenvalues --- 0.33814 0.36565 0.37235 0.37259 0.38941 Eigenvalues --- 0.39730 0.40615 0.40907 0.42187 0.44643 Eigenvalues --- 0.47500 0.48443 0.55809 0.67586 1.01740 Eigenvalues --- 1.04331 RFO step: Lambda=-1.07964270D-02 EMin=-7.77751431D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06101426 RMS(Int)= 0.05620060 Iteration 2 RMS(Cart)= 0.03258533 RMS(Int)= 0.03001535 Iteration 3 RMS(Cart)= 0.02058222 RMS(Int)= 0.01728329 Iteration 4 RMS(Cart)= 0.00977139 RMS(Int)= 0.01506191 Iteration 5 RMS(Cart)= 0.00070160 RMS(Int)= 0.01505191 Iteration 6 RMS(Cart)= 0.00004610 RMS(Int)= 0.01505188 Iteration 7 RMS(Cart)= 0.00000344 RMS(Int)= 0.01505188 Iteration 8 RMS(Cart)= 0.00000023 RMS(Int)= 0.01505188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62396 0.00330 0.00000 0.00110 0.00113 2.62508 R2 2.64595 0.00224 0.00000 0.00082 0.00139 2.64734 R3 2.05395 0.00078 0.00000 -0.00003 -0.00003 2.05392 R4 2.65800 0.00345 0.00000 0.00415 0.00361 2.66160 R5 2.05908 0.00033 0.00000 -0.00064 -0.00064 2.05844 R6 2.64380 0.00187 0.00000 -0.00454 -0.01457 2.62923 R7 2.83612 0.00097 0.00000 0.00514 -0.00315 2.83297 R8 2.67279 0.00070 0.00000 -0.00205 -0.00207 2.67073 R9 2.80570 -0.00181 0.00000 0.02049 0.01894 2.82464 R10 2.62408 0.00260 0.00000 0.00163 0.00218 2.62625 R11 2.05748 0.00042 0.00000 0.00022 0.00022 2.05770 R12 2.05528 0.00086 0.00000 -0.00018 -0.00018 2.05510 R13 2.98334 0.00082 0.00000 0.04660 0.05401 3.03736 R14 2.70561 -0.00127 0.00000 0.04031 0.03993 2.74554 R15 2.71212 0.00098 0.00000 0.01331 0.01331 2.72542 R16 3.53860 -0.00028 0.00000 -0.07814 -0.06914 3.46946 R17 2.07884 0.00405 0.00000 0.00368 0.00368 2.08253 R18 2.09304 0.00107 0.00000 0.01263 0.01263 2.10567 R19 2.09200 0.00001 0.00000 0.01540 0.01540 2.10740 R20 2.09742 -0.00069 0.00000 0.01256 0.01256 2.10998 A1 2.08659 -0.00027 0.00000 -0.00006 -0.00089 2.08570 A2 2.09929 0.00033 0.00000 0.00207 0.00248 2.10177 A3 2.09730 -0.00006 0.00000 -0.00201 -0.00160 2.09570 A4 2.11010 0.00008 0.00000 0.00180 -0.00016 2.10994 A5 2.08447 0.00022 0.00000 0.00023 0.00120 2.08567 A6 2.08860 -0.00029 0.00000 -0.00200 -0.00103 2.08757 A7 2.09334 -0.00079 0.00000 -0.00462 -0.00115 2.09219 A8 2.02627 0.00024 0.00000 0.00052 0.00803 2.03430 A9 2.16351 0.00055 0.00000 0.00370 -0.00779 2.15572 A10 2.06936 0.00082 0.00000 0.00469 0.00471 2.07407 A11 2.18210 -0.00055 0.00000 0.00337 0.00024 2.18234 A12 2.03173 -0.00028 0.00000 -0.00806 -0.00496 2.02677 A13 2.11408 0.00040 0.00000 0.00001 -0.00089 2.11319 A14 2.08479 -0.00056 0.00000 -0.00144 -0.00100 2.08379 A15 2.08432 0.00016 0.00000 0.00144 0.00189 2.08620 A16 2.09282 -0.00024 0.00000 -0.00217 -0.00246 2.09036 A17 2.09394 0.00002 0.00000 -0.00069 -0.00055 2.09339 A18 2.09643 0.00022 0.00000 0.00286 0.00300 2.09943 A19 2.37342 0.00017 0.00000 -0.03718 -0.01352 2.35990 A20 2.72825 -0.00350 0.00000 -0.27599 -0.27157 2.45668 A21 1.76668 0.00031 0.00000 0.02719 -0.00947 1.75721 A22 1.72334 0.00181 0.00000 0.05713 -0.04986 1.67348 A23 2.01269 -0.00076 0.00000 -0.00201 -0.00940 2.00329 A24 1.94209 -0.00123 0.00000 0.02065 0.02460 1.96669 A25 1.84188 -0.00265 0.00000 -0.01489 -0.01614 1.82574 A26 1.93801 -0.00025 0.00000 0.00552 0.00734 1.94534 A27 2.06768 0.00026 0.00000 0.00262 0.02125 2.08893 A28 1.92539 0.00063 0.00000 -0.01892 -0.01540 1.91000 A29 1.92174 -0.00024 0.00000 -0.01969 -0.03420 1.88755 A30 1.84444 -0.00072 0.00000 -0.00656 -0.01502 1.82942 A31 1.85483 0.00031 0.00000 0.04410 0.04114 1.89598 A32 1.83418 -0.00033 0.00000 0.00031 0.00190 1.83608 A33 3.88009 -0.00148 0.00000 0.02618 0.03194 3.91203 A34 3.77989 -0.00290 0.00000 -0.00937 -0.00881 3.77108 A35 2.14044 0.00186 0.00000 -0.04820 -0.05047 2.08997 A36 1.94843 0.00142 0.00000 0.04874 0.05398 2.00241 D1 -0.00625 0.00010 0.00000 -0.00232 -0.00274 -0.00899 D2 3.14037 -0.00012 0.00000 -0.01158 -0.01200 3.12837 D3 3.13805 0.00010 0.00000 0.00060 0.00055 3.13860 D4 0.00148 -0.00012 0.00000 -0.00866 -0.00871 -0.00723 D5 0.00803 -0.00003 0.00000 0.01198 0.01210 0.02013 D6 -3.13310 -0.00005 0.00000 0.01349 0.01398 -3.11912 D7 -3.13626 -0.00003 0.00000 0.00908 0.00883 -3.12743 D8 0.00579 -0.00005 0.00000 0.01058 0.01072 0.01650 D9 -0.00392 -0.00015 0.00000 -0.02077 -0.02098 -0.02490 D10 3.12506 -0.00010 0.00000 -0.05409 -0.05432 3.07073 D11 3.13263 0.00007 0.00000 -0.01147 -0.01170 3.12093 D12 -0.02157 0.00012 0.00000 -0.04480 -0.04504 -0.06662 D13 0.01200 0.00013 0.00000 0.03334 0.03448 0.04648 D14 -3.12888 0.00007 0.00000 0.03297 0.02987 -3.09900 D15 -3.11594 0.00008 0.00000 0.06946 0.07013 -3.04580 D16 0.02638 0.00002 0.00000 0.06909 0.06552 0.09190 D17 3.13340 -0.00069 0.00000 -0.14131 -0.14518 2.98821 D18 -1.09682 0.00116 0.00000 -0.06692 -0.06573 -1.16256 D19 -0.02137 -0.00064 0.00000 -0.17620 -0.17980 -0.20118 D20 2.03159 0.00120 0.00000 -0.10181 -0.10035 1.93124 D21 -0.01028 -0.00007 0.00000 -0.02399 -0.02540 -0.03568 D22 3.13022 0.00002 0.00000 -0.01958 -0.02101 3.10921 D23 3.13065 -0.00001 0.00000 -0.02365 -0.02119 3.10946 D24 -0.01203 0.00008 0.00000 -0.01924 -0.01680 -0.02883 D25 -0.00978 0.00079 0.00000 0.07979 0.08323 0.07344 D26 2.11794 0.00055 0.00000 0.05635 0.06536 2.18330 D27 -2.14864 0.00037 0.00000 0.03418 0.04007 -2.10857 D28 3.13252 0.00073 0.00000 0.07942 0.07872 -3.07194 D29 -1.02294 0.00048 0.00000 0.05598 0.06085 -0.96209 D30 0.99366 0.00031 0.00000 0.03381 0.03556 1.02922 D31 0.00027 0.00001 0.00000 0.00126 0.00195 0.00222 D32 3.14140 0.00003 0.00000 -0.00025 0.00006 3.14146 D33 -3.14024 -0.00008 0.00000 -0.00314 -0.00244 3.14050 D34 0.00090 -0.00005 0.00000 -0.00465 -0.00434 -0.00344 D35 2.57745 -0.00354 0.00000 -0.69727 -0.62136 1.95609 D36 0.01289 0.00027 0.00000 -0.01488 -0.03453 -0.02164 D37 -0.00049 0.00042 0.00000 0.14701 0.16628 0.16578 D38 2.11776 0.00090 0.00000 0.06932 0.07961 2.19738 D39 -0.00754 -0.00082 0.00000 -0.09986 -0.09259 -0.10012 D40 -2.17567 -0.00124 0.00000 -0.07081 -0.07402 -2.24969 D41 2.16455 -0.00070 0.00000 -0.08670 -0.08667 2.07788 D42 -2.92557 0.00238 0.00000 0.28355 0.30753 -2.61804 D43 1.18948 0.00197 0.00000 0.31260 0.32609 1.51558 D44 -0.75348 0.00251 0.00000 0.29671 0.31344 -0.44004 Item Value Threshold Converged? Maximum Force 0.004054 0.000450 NO RMS Force 0.001220 0.000300 NO Maximum Displacement 0.427385 0.001800 NO RMS Displacement 0.080508 0.001200 NO Predicted change in Energy=-7.892045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.704773 2.301722 0.256393 2 6 0 -2.315640 2.299958 0.255084 3 6 0 -1.590976 3.507451 0.279280 4 6 0 -2.268649 4.722575 0.274872 5 6 0 -3.681627 4.715127 0.303472 6 6 0 -4.393076 3.521332 0.293095 7 1 0 -4.256353 1.365440 0.234812 8 1 0 -1.780469 1.351345 0.239080 9 1 0 -4.220584 5.660880 0.330996 10 1 0 -5.480316 3.530560 0.315538 11 8 0 0.620407 4.641571 0.191797 12 8 0 0.332272 7.427843 0.830331 13 16 0 0.207682 6.192096 0.097228 14 6 0 -0.099069 3.392061 0.370497 15 1 0 0.219754 2.764106 -0.477138 16 1 0 0.240383 2.967094 1.343010 17 6 0 -1.617985 6.067964 0.246507 18 1 0 -2.015108 6.654108 -0.615106 19 1 0 -1.940520 6.629517 1.156076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389135 0.000000 3 C 2.433607 1.408460 0.000000 4 C 2.814840 2.423154 1.391326 0.000000 5 C 2.413976 2.775123 2.414517 1.413287 0.000000 6 C 1.400913 2.410174 2.802169 2.440596 1.389754 7 H 1.086889 2.154090 3.419710 3.901657 3.399327 8 H 2.146267 1.089280 2.164789 3.406581 3.864399 9 H 3.399348 3.863984 3.399231 2.166476 1.088889 10 H 2.160114 3.396058 3.889577 3.425983 2.153747 11 O 4.917952 3.755998 2.486784 2.891385 4.304112 12 O 6.550134 5.799789 4.401365 3.793652 4.873171 13 S 5.519751 4.641207 3.236609 2.885007 4.165417 14 C 3.768682 2.473701 1.499141 2.546859 3.819649 15 H 4.019176 2.679515 2.098445 3.254730 4.431321 16 H 4.145806 2.856905 2.185722 3.243127 4.417966 17 C 4.305736 3.832057 2.560865 1.494737 2.468204 18 H 4.749499 4.450412 3.298676 2.141766 2.716747 19 H 4.759394 4.438196 3.261634 2.126174 2.724569 6 7 8 9 10 6 C 0.000000 7 H 2.161008 0.000000 8 H 3.396686 2.475928 0.000000 9 H 2.146825 4.296665 4.953251 0.000000 10 H 1.087510 2.488442 4.294611 2.474960 0.000000 11 O 5.138114 5.875174 4.073331 4.949098 6.202296 12 O 6.154540 7.626457 6.460424 4.909175 7.017122 13 S 5.323375 6.575952 5.235048 4.466137 6.283690 14 C 4.296650 4.626944 2.647432 4.704890 5.383310 15 H 4.737600 4.743276 2.551421 5.362927 5.805737 16 H 4.783142 4.900411 2.813032 5.308567 5.839485 17 C 3.766781 5.392110 4.719422 2.635599 4.621773 18 H 4.036564 5.806508 5.376242 2.597255 4.757133 19 H 4.052232 5.824286 5.359626 2.611075 4.779142 11 12 13 14 15 11 O 0.000000 12 O 2.872988 0.000000 13 S 1.607300 1.442232 0.000000 14 C 1.452878 4.084733 2.830012 0.000000 15 H 2.032946 4.844851 3.475796 1.102025 0.000000 16 H 2.067264 4.491054 3.457409 1.114274 1.831548 17 C 2.654805 2.448188 1.835961 3.079437 3.849210 18 H 3.412820 2.863241 2.379427 3.909420 4.488402 19 H 3.382323 2.430847 2.434598 3.806468 4.719701 16 17 18 19 16 H 0.000000 17 C 3.777730 0.000000 18 H 4.745053 1.115190 0.000000 19 H 4.266688 1.116551 1.772922 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.260236 0.252373 0.026791 2 6 0 2.222997 1.176351 0.036648 3 6 0 0.879101 0.754997 0.023932 4 6 0 0.578939 -0.602540 -0.028849 5 6 0 1.639640 -1.536341 -0.011299 6 6 0 2.964323 -1.116878 0.014850 7 1 0 4.294620 0.586032 0.033917 8 1 0 2.453083 2.240830 0.058470 9 1 0 1.414083 -2.601564 -0.021536 10 1 0 3.770557 -1.846594 0.028262 11 8 0 -1.525504 1.379422 -0.085913 12 8 0 -3.171340 -0.913303 0.451394 13 16 0 -2.244848 -0.049797 -0.238535 14 6 0 -0.161139 1.829166 0.131093 15 1 0 0.032325 2.536843 -0.691236 16 1 0 -0.149750 2.341168 1.120704 17 6 0 -0.800281 -1.174370 -0.099558 18 1 0 -0.877520 -1.848580 -0.984502 19 1 0 -0.947965 -1.836883 0.786982 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3412978 0.6684044 0.5296753 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.4162217120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001004 -0.000431 -0.001986 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543069519358E-01 A.U. after 19 cycles NFock= 18 Conv=0.55D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000229262 -0.001272043 -0.000223063 2 6 0.000156891 -0.002320156 -0.000020140 3 6 0.003488942 -0.001407101 0.007463719 4 6 -0.000561797 0.011879749 -0.000825321 5 6 -0.001957292 0.000476203 -0.001778483 6 6 -0.000621804 0.001343579 0.000275851 7 1 -0.000329596 -0.000694791 0.000046995 8 1 0.000339162 -0.000343478 0.000173737 9 1 -0.000221406 0.000349234 -0.000095356 10 1 -0.000810841 0.000133695 -0.000052516 11 8 0.002502626 -0.018376406 0.001124954 12 8 0.011948189 0.003910108 0.012932663 13 16 -0.009923890 -0.003870227 -0.011860827 14 6 -0.000466313 0.016193233 0.002162043 15 1 0.010447252 -0.000598477 -0.001730710 16 1 -0.001226410 0.003594283 -0.004298326 17 6 -0.014949211 -0.009462385 -0.004093877 18 1 -0.000407165 -0.000547637 0.002774506 19 1 0.002821924 0.001012618 -0.001975849 ------------------------------------------------------------------- Cartesian Forces: Max 0.018376406 RMS 0.005801275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019480967 RMS 0.003971337 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -7.93D-03 DEPred=-7.89D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 1.8207D+00 2.9270D+00 Trust test= 1.01D+00 RLast= 9.76D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.01587 0.01824 0.01831 0.02017 Eigenvalues --- 0.02020 0.02122 0.02154 0.02200 0.02289 Eigenvalues --- 0.03353 0.03811 0.04310 0.05325 0.06224 Eigenvalues --- 0.06777 0.08186 0.10820 0.13007 0.13771 Eigenvalues --- 0.14480 0.15998 0.16003 0.16016 0.16096 Eigenvalues --- 0.21987 0.22632 0.22925 0.23589 0.24531 Eigenvalues --- 0.25477 0.33647 0.33653 0.33683 0.33816 Eigenvalues --- 0.36299 0.37098 0.37241 0.37987 0.39089 Eigenvalues --- 0.40291 0.40857 0.41761 0.44442 0.47018 Eigenvalues --- 0.48429 0.53022 0.58071 0.86455 1.03485 Eigenvalues --- 1.22548 RFO step: Lambda=-3.65460260D-03 EMin= 2.67031188D-03 Quartic linear search produced a step of 0.16511. Iteration 1 RMS(Cart)= 0.04886028 RMS(Int)= 0.00989972 Iteration 2 RMS(Cart)= 0.01024896 RMS(Int)= 0.00434824 Iteration 3 RMS(Cart)= 0.00023375 RMS(Int)= 0.00434197 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00434197 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00434197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62508 0.00219 0.00019 0.00312 0.00335 2.62843 R2 2.64734 0.00305 0.00023 0.00345 0.00389 2.65124 R3 2.05392 0.00076 0.00000 0.00132 0.00131 2.05523 R4 2.66160 0.00262 0.00060 0.00498 0.00540 2.66701 R5 2.05844 0.00046 -0.00010 -0.00006 -0.00016 2.05828 R6 2.62923 0.00654 -0.00241 -0.00066 -0.00556 2.62367 R7 2.83297 0.00389 -0.00052 -0.00515 -0.00765 2.82532 R8 2.67073 0.00196 -0.00034 0.00010 -0.00029 2.67044 R9 2.82464 -0.00808 0.00313 0.00149 0.00428 2.82892 R10 2.62625 0.00085 0.00036 0.00259 0.00312 2.62938 R11 2.05770 0.00041 0.00004 0.00071 0.00074 2.05845 R12 2.05510 0.00081 -0.00003 0.00148 0.00145 2.05655 R13 3.03736 0.00039 0.00892 0.01602 0.02672 3.06407 R14 2.74554 -0.01948 0.00659 0.00641 0.01263 2.75817 R15 2.72542 0.01096 0.00220 0.00744 0.00964 2.73506 R16 3.46946 0.00909 -0.01142 -0.03096 -0.04003 3.42944 R17 2.08253 0.00469 0.00061 0.01147 0.01208 2.09461 R18 2.10567 -0.00550 0.00209 0.00298 0.00506 2.11074 R19 2.10740 -0.00229 0.00254 0.00379 0.00633 2.11374 R20 2.10998 -0.00192 0.00207 0.00200 0.00407 2.11405 A1 2.08570 0.00077 -0.00015 0.00022 -0.00010 2.08560 A2 2.10177 -0.00046 0.00041 0.00094 0.00144 2.10320 A3 2.09570 -0.00032 -0.00026 -0.00116 -0.00134 2.09436 A4 2.10994 -0.00016 -0.00003 -0.00020 -0.00080 2.10914 A5 2.08567 0.00022 0.00020 0.00191 0.00238 2.08806 A6 2.08757 -0.00005 -0.00017 -0.00172 -0.00161 2.08596 A7 2.09219 -0.00152 -0.00019 -0.00207 -0.00135 2.09083 A8 2.03430 -0.00015 0.00133 0.00478 0.00826 2.04255 A9 2.15572 0.00168 -0.00129 -0.00288 -0.00733 2.14839 A10 2.07407 0.00099 0.00078 0.00330 0.00414 2.07821 A11 2.18234 -0.00367 0.00004 -0.00443 -0.00577 2.17657 A12 2.02677 0.00267 -0.00082 0.00107 0.00139 2.02816 A13 2.11319 -0.00064 -0.00015 -0.00062 -0.00108 2.11211 A14 2.08379 0.00034 -0.00016 -0.00091 -0.00092 2.08287 A15 2.08620 0.00030 0.00031 0.00153 0.00200 2.08820 A16 2.09036 0.00056 -0.00041 -0.00079 -0.00124 2.08912 A17 2.09339 -0.00015 -0.00009 -0.00028 -0.00035 2.09304 A18 2.09943 -0.00041 0.00050 0.00107 0.00159 2.10102 A19 2.35990 -0.00295 -0.00223 -0.01013 -0.00800 2.35190 A20 2.45668 -0.01290 -0.04484 -0.13996 -0.18989 2.26679 A21 1.75721 0.00380 -0.00156 -0.00104 -0.01211 1.74510 A22 1.67348 0.00891 -0.00823 -0.00942 -0.04836 1.62512 A23 2.00329 0.00358 -0.00155 -0.00241 -0.00739 1.99590 A24 1.96669 -0.00382 0.00406 0.00984 0.01534 1.98202 A25 1.82574 -0.00547 -0.00267 -0.03089 -0.03365 1.79209 A26 1.94534 0.00132 0.00121 -0.01981 -0.01776 1.92758 A27 2.08893 -0.00248 0.00351 0.00813 0.01596 2.10489 A28 1.91000 0.00299 -0.00254 0.00125 -0.00069 1.90931 A29 1.88755 0.00063 -0.00565 -0.01403 -0.02298 1.86457 A30 1.82942 0.00085 -0.00248 -0.00418 -0.00824 1.82118 A31 1.89598 -0.00090 0.00679 0.01274 0.01864 1.91461 A32 1.83608 -0.00097 0.00031 -0.00510 -0.00444 1.83164 A33 3.91203 -0.00250 0.00527 -0.00997 -0.00243 3.90961 A34 3.77108 -0.00416 -0.00145 -0.05071 -0.05141 3.71967 A35 2.08997 0.00463 -0.00833 0.00363 -0.00514 2.08484 A36 2.00241 -0.00312 0.00891 0.00887 0.01959 2.02200 D1 -0.00899 -0.00003 -0.00045 0.00016 -0.00031 -0.00930 D2 3.12837 0.00019 -0.00198 -0.00316 -0.00517 3.12320 D3 3.13860 -0.00007 0.00009 0.00035 0.00047 3.13906 D4 -0.00723 0.00014 -0.00144 -0.00297 -0.00440 -0.01163 D5 0.02013 -0.00014 0.00200 -0.00040 0.00163 0.02176 D6 -3.11912 0.00002 0.00231 0.00153 0.00390 -3.11522 D7 -3.12743 -0.00009 0.00146 -0.00059 0.00087 -3.12656 D8 0.01650 0.00006 0.00177 0.00134 0.00314 0.01964 D9 -0.02490 0.00029 -0.00346 -0.00230 -0.00596 -0.03086 D10 3.07073 0.00078 -0.00897 -0.00636 -0.01517 3.05557 D11 3.12093 0.00008 -0.00193 0.00101 -0.00111 3.11983 D12 -0.06662 0.00057 -0.00744 -0.00304 -0.01032 -0.07693 D13 0.04648 -0.00029 0.00569 0.00468 0.01075 0.05723 D14 -3.09900 -0.00159 0.00493 -0.01478 -0.01017 -3.10917 D15 -3.04580 -0.00076 0.01158 0.00882 0.02011 -3.02570 D16 0.09190 -0.00206 0.01082 -0.01063 -0.00081 0.09108 D17 2.98821 -0.00072 -0.02397 -0.04964 -0.07386 2.91435 D18 -1.16256 -0.00182 -0.01085 -0.00294 -0.01308 -1.17564 D19 -0.20118 -0.00031 -0.02969 -0.05382 -0.08321 -0.28439 D20 1.93124 -0.00140 -0.01657 -0.00712 -0.02243 1.90881 D21 -0.03568 0.00008 -0.00419 -0.00501 -0.00953 -0.04521 D22 3.10921 -0.00019 -0.00347 -0.00470 -0.00848 3.10073 D23 3.10946 0.00129 -0.00350 0.01274 0.00966 3.11912 D24 -0.02883 0.00102 -0.00277 0.01305 0.01070 -0.01813 D25 0.07344 0.00079 0.01374 0.05453 0.06832 0.14176 D26 2.18330 0.00271 0.01079 0.05599 0.06841 2.25171 D27 -2.10857 0.00345 0.00662 0.04315 0.05087 -2.05771 D28 -3.07194 -0.00049 0.01300 0.03555 0.04795 -3.02400 D29 -0.96209 0.00143 0.01005 0.03701 0.04804 -0.91405 D30 1.02922 0.00217 0.00587 0.02417 0.03049 1.05972 D31 0.00222 0.00013 0.00032 0.00279 0.00319 0.00541 D32 3.14146 -0.00003 0.00001 0.00086 0.00092 -3.14081 D33 3.14050 0.00040 -0.00040 0.00248 0.00214 -3.14054 D34 -0.00344 0.00024 -0.00072 0.00054 -0.00014 -0.00358 D35 1.95609 0.00905 -0.10260 -0.16401 -0.24323 1.71286 D36 -0.02164 -0.00237 -0.00570 -0.04353 -0.05705 -0.07868 D37 0.16578 0.00210 0.02745 0.08630 0.12021 0.28600 D38 2.19738 0.00644 0.01315 0.07538 0.09279 2.29017 D39 -0.10012 0.00054 -0.01529 -0.02856 -0.03969 -0.13981 D40 -2.24969 -0.00249 -0.01222 -0.03227 -0.04267 -2.29236 D41 2.07788 -0.00141 -0.01431 -0.02989 -0.04150 2.03637 D42 -2.61804 0.00903 0.05078 0.13138 0.18455 -2.43349 D43 1.51558 0.00599 0.05384 0.12767 0.18157 1.69714 D44 -0.44004 0.00708 0.05175 0.13005 0.18273 -0.25730 Item Value Threshold Converged? Maximum Force 0.019481 0.000450 NO RMS Force 0.003971 0.000300 NO Maximum Displacement 0.283896 0.001800 NO RMS Displacement 0.052765 0.001200 NO Predicted change in Energy=-3.366986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.702234 2.305023 0.263677 2 6 0 -2.311331 2.303640 0.260897 3 6 0 -1.586495 3.514533 0.274057 4 6 0 -2.265547 4.725339 0.252831 5 6 0 -3.678215 4.721088 0.288917 6 6 0 -4.391741 3.526564 0.291128 7 1 0 -4.255259 1.368624 0.251113 8 1 0 -1.773673 1.356405 0.257024 9 1 0 -4.214406 5.669000 0.311239 10 1 0 -5.479643 3.535369 0.318343 11 8 0 0.610911 4.656842 0.094911 12 8 0 0.302996 7.277612 0.972303 13 16 0 0.184957 6.218037 -0.006543 14 6 0 -0.098817 3.414729 0.384332 15 1 0 0.232285 2.748260 -0.437119 16 1 0 0.250502 3.022220 1.369979 17 6 0 -1.609068 6.070406 0.223904 18 1 0 -2.046179 6.679292 -0.606353 19 1 0 -1.913693 6.599765 1.161181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390907 0.000000 3 C 2.437083 1.411319 0.000000 4 C 2.814626 2.422146 1.388385 0.000000 5 C 2.416316 2.777268 2.414806 1.413136 0.000000 6 C 1.402974 2.413414 2.805324 2.441154 1.391407 7 H 1.087583 2.157130 3.424581 3.902114 3.401973 8 H 2.149249 1.089194 2.166297 3.404655 3.866445 9 H 3.403076 3.866508 3.398386 2.166093 1.089282 10 H 2.162388 3.399803 3.893455 3.427934 2.156835 11 O 4.915563 3.755610 2.483054 2.881604 4.293993 12 O 6.424224 5.664027 4.268312 3.691768 4.780468 13 S 5.522224 4.650321 3.244336 2.881040 4.153583 14 C 3.772350 2.478905 1.495095 2.535687 3.811531 15 H 4.020947 2.674863 2.097834 3.259454 4.439729 16 H 4.166821 2.882604 2.194988 3.237149 4.414710 17 C 4.308252 3.831850 2.556465 1.496999 2.471084 18 H 4.757489 4.468642 3.316946 2.145752 2.701780 19 H 4.738059 4.407417 3.226872 2.112433 2.720995 6 7 8 9 10 6 C 0.000000 7 H 2.162621 0.000000 8 H 3.400741 2.481624 0.000000 9 H 2.149857 4.300990 4.955663 0.000000 10 H 1.088278 2.489662 4.299519 2.480576 0.000000 11 O 5.132500 5.875065 4.074973 4.935073 6.196973 12 O 6.047720 7.497596 6.315447 4.840615 6.918884 13 S 5.317782 6.580176 5.247968 4.444865 6.276142 14 C 4.295392 4.634685 2.656699 4.693096 5.382583 15 H 4.745284 4.745009 2.538299 5.372506 5.815185 16 H 4.792567 4.928298 2.847963 5.297336 5.848403 17 C 3.770799 5.395352 4.716990 2.637525 4.627816 18 H 4.030736 5.815366 5.399334 2.562006 4.746366 19 H 4.042559 5.803102 5.322587 2.623357 4.776704 11 12 13 14 15 11 O 0.000000 12 O 2.780839 0.000000 13 S 1.621438 1.447332 0.000000 14 C 1.459562 3.927980 2.844617 0.000000 15 H 2.017201 4.744102 3.496711 1.108418 0.000000 16 H 2.104205 4.274255 3.480280 1.116954 1.827837 17 C 2.634978 2.381897 1.814780 3.059283 3.855410 18 H 3.412067 2.892881 2.355949 3.928237 4.546763 19 H 3.359391 2.325696 2.431795 3.747229 4.689763 16 17 18 19 16 H 0.000000 17 C 3.750056 0.000000 18 H 4.749190 1.118542 0.000000 19 H 4.186426 1.118707 1.774276 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.247724 0.276653 0.036130 2 6 0 2.201922 1.193477 0.054980 3 6 0 0.859020 0.759840 0.035069 4 6 0 0.573122 -0.596660 -0.040977 5 6 0 1.638599 -1.524834 -0.026679 6 6 0 2.962021 -1.096638 0.008167 7 1 0 4.280592 0.617017 0.049258 8 1 0 2.421006 2.259693 0.094110 9 1 0 1.417735 -2.591290 -0.047377 10 1 0 3.774603 -1.820487 0.018162 11 8 0 -1.544543 1.354466 -0.151643 12 8 0 -3.049231 -0.851607 0.624386 13 16 0 -2.250614 -0.095798 -0.316748 14 6 0 -0.196215 1.810096 0.171987 15 1 0 0.003619 2.560119 -0.619293 16 1 0 -0.212921 2.297936 1.176636 17 6 0 -0.806154 -1.174579 -0.108913 18 1 0 -0.867773 -1.888750 -0.967574 19 1 0 -0.937079 -1.808467 0.803529 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3299799 0.6758216 0.5392722 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.2056088917 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003835 -0.001185 -0.003866 Ang= 0.64 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) = -0.569794681229E-01 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 0.9983 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 0.001205638 0.000100716 -0.000383883 2 6 -0.000687962 -0.000666592 0.000242126 3 6 0.001191147 -0.004685014 0.008579737 4 6 -0.001118355 0.014208910 -0.000647928 5 6 -0.003422213 -0.001194042 -0.002602859 6 6 0.001218131 0.001629744 0.000322854 7 1 0.000090739 -0.000302827 0.000084782 8 1 0.000093912 -0.000245491 0.000084362 9 1 -0.000302360 -0.000074308 -0.000085500 10 1 -0.000203043 0.000216095 -0.000072103 11 8 0.006202096 -0.023368082 0.002708540 12 8 0.021695630 0.009505857 0.013701624 13 16 -0.014054672 -0.008877345 -0.001144921 14 6 0.003696000 0.016367738 -0.005313566 15 1 0.009487250 -0.000308174 -0.000065527 16 1 -0.001609237 0.007854535 -0.005540393 17 6 -0.026151053 -0.010967175 -0.012494758 18 1 -0.001642987 -0.001179025 0.003657951 19 1 0.004311338 0.001984479 -0.001030540 ------------------------------------------------------------------- Cartesian Forces: Max 0.026151053 RMS 0.007771070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024851561 RMS 0.005835170 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.67D-03 DEPred=-3.37D-03 R= 7.94D-01 TightC=F SS= 1.41D+00 RLast= 5.20D-01 DXNew= 3.0621D+00 1.5611D+00 Trust test= 7.94D-01 RLast= 5.20D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01250 0.01500 0.01809 0.01842 0.02019 Eigenvalues --- 0.02021 0.02123 0.02155 0.02200 0.02288 Eigenvalues --- 0.03415 0.03466 0.04055 0.05437 0.06215 Eigenvalues --- 0.06958 0.08220 0.11514 0.12730 0.13187 Eigenvalues --- 0.15594 0.15999 0.16002 0.16013 0.16337 Eigenvalues --- 0.21983 0.22618 0.22853 0.23692 0.24398 Eigenvalues --- 0.25756 0.33635 0.33652 0.33683 0.33795 Eigenvalues --- 0.35936 0.36982 0.37244 0.38013 0.39076 Eigenvalues --- 0.40227 0.40825 0.41643 0.43542 0.46980 Eigenvalues --- 0.48418 0.51607 0.53925 0.80361 1.02845 Eigenvalues --- 1.11668 RFO step: Lambda=-6.94980319D-03 EMin= 1.25044327D-02 Quartic linear search produced a step of -0.08838. Iteration 1 RMS(Cart)= 0.04008367 RMS(Int)= 0.00184890 Iteration 2 RMS(Cart)= 0.00182692 RMS(Int)= 0.00047277 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00047275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62843 -0.00038 -0.00030 0.00444 0.00416 2.63260 R2 2.65124 0.00141 -0.00034 0.00517 0.00487 2.65610 R3 2.05523 0.00021 -0.00012 0.00276 0.00265 2.05788 R4 2.66701 0.00011 -0.00048 0.00730 0.00681 2.67382 R5 2.05828 0.00026 0.00001 0.00032 0.00033 2.05861 R6 2.62367 0.00902 0.00049 0.01106 0.01160 2.63527 R7 2.82532 0.00661 0.00068 -0.00218 -0.00151 2.82381 R8 2.67044 0.00176 0.00003 0.00105 0.00105 2.67149 R9 2.82892 -0.00918 -0.00038 -0.00940 -0.00969 2.81923 R10 2.62938 -0.00161 -0.00028 0.00297 0.00271 2.63209 R11 2.05845 0.00008 -0.00007 0.00163 0.00157 2.06001 R12 2.05655 0.00020 -0.00013 0.00306 0.00293 2.05948 R13 3.06407 0.00096 -0.00236 0.01091 0.00845 3.07253 R14 2.75817 -0.02485 -0.00112 -0.01054 -0.01164 2.74654 R15 2.73506 0.01800 -0.00085 0.01647 0.01562 2.75069 R16 3.42944 0.01732 0.00354 -0.02295 -0.01949 3.40995 R17 2.09461 0.00307 -0.00107 0.02207 0.02100 2.11561 R18 2.11074 -0.00815 -0.00045 0.00156 0.00111 2.11185 R19 2.11374 -0.00271 -0.00056 0.00215 0.00159 2.11533 R20 2.11405 -0.00110 -0.00036 0.00186 0.00150 2.11555 A1 2.08560 0.00153 0.00001 0.00154 0.00155 2.08715 A2 2.10320 -0.00100 -0.00013 0.00078 0.00065 2.10386 A3 2.09436 -0.00053 0.00012 -0.00231 -0.00219 2.09217 A4 2.10914 0.00007 0.00007 0.00196 0.00198 2.11111 A5 2.08806 -0.00007 -0.00021 0.00300 0.00282 2.09088 A6 2.08596 0.00000 0.00014 -0.00498 -0.00481 2.08114 A7 2.09083 -0.00207 0.00012 -0.00673 -0.00663 2.08420 A8 2.04255 -0.00109 -0.00073 0.00155 0.00101 2.04357 A9 2.14839 0.00323 0.00065 0.00584 0.00623 2.15463 A10 2.07821 0.00057 -0.00037 0.00513 0.00473 2.08294 A11 2.17657 -0.00457 0.00051 -0.00991 -0.00956 2.16701 A12 2.02816 0.00396 -0.00012 0.00446 0.00447 2.03263 A13 2.11211 -0.00116 0.00010 -0.00018 -0.00014 2.11197 A14 2.08287 0.00088 0.00008 -0.00293 -0.00282 2.08005 A15 2.08820 0.00028 -0.00018 0.00311 0.00296 2.09116 A16 2.08912 0.00109 0.00011 -0.00078 -0.00067 2.08844 A17 2.09304 -0.00033 0.00003 -0.00070 -0.00067 2.09237 A18 2.10102 -0.00077 -0.00014 0.00148 0.00134 2.10236 A19 2.35190 -0.00621 0.00071 -0.02112 -0.02119 2.33071 A20 2.26679 -0.01063 0.01678 -0.11259 -0.09622 2.17056 A21 1.74510 0.00728 0.00107 0.01330 0.01501 1.76011 A22 1.62512 0.02094 0.00427 0.04686 0.05406 1.67918 A23 1.99590 0.00569 0.00065 0.00491 0.00602 2.00192 A24 1.98202 -0.00362 -0.00136 -0.01156 -0.01253 1.96950 A25 1.79209 -0.00419 0.00297 -0.05097 -0.04787 1.74422 A26 1.92758 0.00190 0.00157 -0.02958 -0.02841 1.89917 A27 2.10489 -0.00541 -0.00141 0.00204 0.00009 2.10498 A28 1.90931 0.00323 0.00006 0.01201 0.01192 1.92122 A29 1.86457 0.00243 0.00203 -0.00704 -0.00465 1.85991 A30 1.82118 0.00410 0.00073 0.00752 0.00843 1.82962 A31 1.91461 -0.00266 -0.00165 -0.00667 -0.00834 1.90628 A32 1.83164 -0.00126 0.00039 -0.00901 -0.00862 1.82301 A33 3.90961 -0.00172 0.00021 -0.04114 -0.04094 3.86867 A34 3.71967 -0.00228 0.00454 -0.08054 -0.07628 3.64339 A35 2.08484 0.00368 0.00045 0.03592 0.03684 2.12167 A36 2.02200 -0.00515 -0.00173 -0.00384 -0.00460 2.01739 D1 -0.00930 0.00002 0.00003 0.00460 0.00457 -0.00472 D2 3.12320 0.00072 0.00046 0.00210 0.00255 3.12575 D3 3.13906 -0.00022 -0.00004 0.00199 0.00190 3.14096 D4 -0.01163 0.00048 0.00039 -0.00051 -0.00012 -0.01176 D5 0.02176 -0.00034 -0.00014 -0.01055 -0.01074 0.01102 D6 -3.11522 -0.00004 -0.00034 -0.01021 -0.01055 -3.12577 D7 -3.12656 -0.00010 -0.00008 -0.00794 -0.00808 -3.13463 D8 0.01964 0.00020 -0.00028 -0.00761 -0.00788 0.01176 D9 -0.03086 0.00070 0.00053 0.01084 0.01143 -0.01942 D10 3.05557 0.00204 0.00134 0.02403 0.02540 3.08097 D11 3.11983 0.00001 0.00010 0.01329 0.01340 3.13323 D12 -0.07693 0.00135 0.00091 0.02648 0.02737 -0.04957 D13 0.05723 -0.00094 -0.00095 -0.01952 -0.02058 0.03665 D14 -3.10917 -0.00265 0.00090 -0.03542 -0.03455 3.13947 D15 -3.02570 -0.00221 -0.00178 -0.03337 -0.03527 -3.06097 D16 0.09108 -0.00392 0.00007 -0.04927 -0.04924 0.04184 D17 2.91435 -0.00143 0.00653 -0.00460 0.00192 2.91627 D18 -1.17564 -0.00426 0.00116 0.03269 0.03341 -1.14223 D19 -0.28439 -0.00023 0.00735 0.00863 0.01605 -0.26834 D20 1.90881 -0.00306 0.00198 0.04591 0.04754 1.95635 D21 -0.04521 0.00056 0.00084 0.01346 0.01439 -0.03082 D22 3.10073 -0.00012 0.00075 0.01272 0.01352 3.11425 D23 3.11912 0.00225 -0.00085 0.02823 0.02750 -3.13657 D24 -0.01813 0.00157 -0.00095 0.02750 0.02663 0.00850 D25 0.14176 -0.00134 -0.00604 0.04185 0.03561 0.17738 D26 2.25171 0.00313 -0.00605 0.06467 0.05840 2.31012 D27 -2.05771 0.00445 -0.00450 0.05634 0.05165 -2.00606 D28 -3.02400 -0.00305 -0.00424 0.02638 0.02202 -3.00197 D29 -0.91405 0.00142 -0.00425 0.04920 0.04481 -0.86924 D30 1.05972 0.00275 -0.00269 0.04087 0.03806 1.09777 D31 0.00541 0.00011 -0.00028 0.00154 0.00130 0.00671 D32 -3.14081 -0.00019 -0.00008 0.00120 0.00110 -3.13971 D33 -3.14054 0.00079 -0.00019 0.00226 0.00216 -3.13838 D34 -0.00358 0.00049 0.00001 0.00192 0.00196 -0.00161 D35 1.71286 0.02360 0.02150 -0.00639 0.01246 1.72532 D36 -0.07868 -0.00737 0.00504 -0.04034 -0.03443 -0.11312 D37 0.28600 0.00507 -0.01062 0.03951 0.02793 0.31393 D38 2.29017 0.00956 -0.00820 0.07107 0.06235 2.35252 D39 -0.13981 0.00451 0.00351 -0.00108 0.00225 -0.13756 D40 -2.29236 0.00031 0.00377 -0.02535 -0.02156 -2.31392 D41 2.03637 0.00086 0.00367 -0.01593 -0.01230 2.02408 D42 -2.43349 0.00800 -0.01631 0.09980 0.08293 -2.35056 D43 1.69714 0.00379 -0.01605 0.07553 0.05912 1.75626 D44 -0.25730 0.00434 -0.01615 0.08495 0.06838 -0.18892 Item Value Threshold Converged? Maximum Force 0.024852 0.000450 NO RMS Force 0.005835 0.000300 NO Maximum Displacement 0.163140 0.001800 NO RMS Displacement 0.040381 0.001200 NO Predicted change in Energy=-3.622698D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703496 2.304018 0.288972 2 6 0 -2.310398 2.308476 0.292528 3 6 0 -1.586398 3.524054 0.278425 4 6 0 -2.279338 4.733531 0.237132 5 6 0 -3.692876 4.723072 0.255286 6 6 0 -4.401312 3.524048 0.276898 7 1 0 -4.253911 1.364432 0.299301 8 1 0 -1.766074 1.365160 0.316854 9 1 0 -4.231488 5.670806 0.248921 10 1 0 -5.491073 3.526435 0.289016 11 8 0 0.607604 4.662395 0.052528 12 8 0 0.379155 7.191282 1.045822 13 16 0 0.157601 6.223182 -0.018352 14 6 0 -0.097511 3.430284 0.364135 15 1 0 0.281252 2.776684 -0.462119 16 1 0 0.255709 3.017658 1.340800 17 6 0 -1.624626 6.073973 0.221437 18 1 0 -2.075922 6.712716 -0.579411 19 1 0 -1.911548 6.580542 1.177649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393110 0.000000 3 C 2.443503 1.414922 0.000000 4 C 2.816637 2.425886 1.394526 0.000000 5 C 2.419311 2.782607 2.423928 1.413694 0.000000 6 C 1.405548 2.418632 2.814915 2.442786 1.392841 7 H 1.088984 2.160673 3.432205 3.905590 3.405460 8 H 2.153099 1.089369 2.166699 3.408183 3.871941 9 H 3.408172 3.872693 3.406745 2.165529 1.090112 10 H 2.165579 3.405896 3.904690 3.431474 2.160229 11 O 4.919698 3.756762 2.482034 2.893712 4.305685 12 O 6.412973 5.625206 4.230941 3.709732 4.826847 13 S 5.510206 4.638166 3.227212 2.867578 4.141423 14 C 3.778526 2.482025 1.494297 2.544593 3.822277 15 H 4.082373 2.739591 2.143615 3.297699 4.482944 16 H 4.158237 2.861244 2.185964 3.254038 4.436001 17 C 4.305673 3.828094 2.550842 1.491872 2.470575 18 H 4.779090 4.495840 3.338125 2.150650 2.696283 19 H 4.721174 4.380990 3.202569 2.105064 2.733877 6 7 8 9 10 6 C 0.000000 7 H 2.164757 0.000000 8 H 3.406886 2.487899 0.000000 9 H 2.153646 4.306727 4.962002 0.000000 10 H 1.089830 2.490970 4.306680 2.487265 0.000000 11 O 5.141538 5.879777 4.071360 4.946946 6.208074 12 O 6.073938 7.481630 6.251168 4.919851 6.961569 13 S 5.306240 6.570373 5.235768 4.431778 6.266932 14 C 4.305707 4.641940 2.655386 4.703508 5.394942 15 H 4.799073 4.810605 2.605905 5.407989 5.869077 16 H 4.803766 4.914728 2.804786 5.326005 5.864350 17 C 3.770302 5.394347 4.711903 2.637997 4.630759 18 H 4.038354 5.841225 5.430990 2.533412 4.750769 19 H 4.043815 5.784978 5.287943 2.659376 4.788553 11 12 13 14 15 11 O 0.000000 12 O 2.726554 0.000000 13 S 1.625910 1.455600 0.000000 14 C 1.453404 3.851885 2.830488 0.000000 15 H 1.981735 4.666064 3.477150 1.119531 0.000000 16 H 2.118639 4.185856 3.483146 1.117541 1.819131 17 C 2.646495 2.437854 1.804465 3.056393 3.869333 18 H 3.435765 2.982920 2.354370 3.946993 4.589377 19 H 3.360255 2.374385 2.416506 3.725140 4.686849 16 17 18 19 16 H 0.000000 17 C 3.758949 0.000000 18 H 4.772543 1.119382 0.000000 19 H 4.173460 1.119500 1.769675 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.242292 0.308905 0.065593 2 6 0 2.181298 1.211509 0.084424 3 6 0 0.841034 0.760420 0.037358 4 6 0 0.581259 -0.606755 -0.052368 5 6 0 1.661386 -1.518812 -0.049527 6 6 0 2.978961 -1.070410 0.004657 7 1 0 4.271273 0.663581 0.101503 8 1 0 2.381071 2.280599 0.146573 9 1 0 1.454159 -2.588130 -0.093812 10 1 0 3.804909 -1.781424 0.004619 11 8 0 -1.562585 1.331018 -0.202485 12 8 0 -3.047248 -0.769242 0.702377 13 16 0 -2.234953 -0.143772 -0.330935 14 6 0 -0.229936 1.797174 0.142665 15 1 0 -0.081339 2.566635 -0.656834 16 1 0 -0.243055 2.307995 1.136540 17 6 0 -0.787569 -1.197613 -0.106004 18 1 0 -0.849402 -1.949586 -0.932884 19 1 0 -0.912052 -1.800027 0.829347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3321086 0.6750737 0.5414436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.0828335051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006456 0.000241 -0.003825 Ang= 0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.625937360140E-01 A.U. after 17 cycles NFock= 16 Conv=0.89D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009908 0.002218982 -0.000461415 2 6 -0.000556279 0.002619290 0.000242300 3 6 -0.003161668 -0.004889050 0.005227521 4 6 0.000761971 0.006525914 -0.000615412 5 6 -0.002520463 -0.002590740 -0.002306677 6 6 0.003130745 0.000527082 0.000213000 7 1 0.000694437 0.000395768 0.000078298 8 1 -0.000344781 -0.000153197 -0.000126633 9 1 -0.000306576 -0.000762279 0.000021762 10 1 0.000820857 0.000273833 -0.000030966 11 8 0.005326970 -0.021005923 0.004096260 12 8 0.014955667 0.002433720 0.007735048 13 16 -0.006415367 -0.002657150 0.001624909 14 6 0.006601029 0.010781787 -0.008353881 15 1 0.001868740 -0.000024776 0.003024721 16 1 -0.000815699 0.009808299 -0.004684503 17 6 -0.024163383 -0.003499049 -0.008487897 18 1 -0.001159452 -0.002120182 0.003172584 19 1 0.003273345 0.002117671 -0.000369021 ------------------------------------------------------------------- Cartesian Forces: Max 0.024163383 RMS 0.005981059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021079680 RMS 0.004625826 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -5.61D-03 DEPred=-3.62D-03 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 3.0621D+00 8.1137D-01 Trust test= 1.55D+00 RLast= 2.70D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01038 0.01551 0.01808 0.01845 0.02019 Eigenvalues --- 0.02021 0.02124 0.02155 0.02200 0.02288 Eigenvalues --- 0.03269 0.03489 0.04406 0.05555 0.06228 Eigenvalues --- 0.06636 0.08199 0.11530 0.12965 0.13188 Eigenvalues --- 0.14430 0.15999 0.16001 0.16009 0.16136 Eigenvalues --- 0.20900 0.22011 0.22669 0.23789 0.24293 Eigenvalues --- 0.24579 0.31742 0.33658 0.33677 0.33708 Eigenvalues --- 0.33865 0.36574 0.37277 0.37479 0.38992 Eigenvalues --- 0.39086 0.40339 0.40902 0.42083 0.45293 Eigenvalues --- 0.47606 0.48446 0.56672 0.66932 1.03067 Eigenvalues --- 1.05113 RFO step: Lambda=-5.99689029D-03 EMin= 1.03819679D-02 Quartic linear search produced a step of 1.41650. Iteration 1 RMS(Cart)= 0.08099344 RMS(Int)= 0.00732014 Iteration 2 RMS(Cart)= 0.00740975 RMS(Int)= 0.00153417 Iteration 3 RMS(Cart)= 0.00007313 RMS(Int)= 0.00153348 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00153348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63260 -0.00376 0.00590 -0.00300 0.00305 2.63565 R2 2.65610 -0.00225 0.00689 -0.00530 0.00189 2.65799 R3 2.05788 -0.00069 0.00375 -0.00099 0.00276 2.06064 R4 2.67382 -0.00412 0.00964 -0.00900 0.00051 2.67433 R5 2.05861 -0.00004 0.00047 0.00083 0.00130 2.05991 R6 2.63527 0.00391 0.01644 -0.00422 0.01194 2.64721 R7 2.82381 0.00394 -0.00213 -0.00168 -0.00399 2.81982 R8 2.67149 -0.00008 0.00149 -0.00113 0.00021 2.67170 R9 2.81923 -0.00534 -0.01373 -0.01008 -0.02351 2.79572 R10 2.63209 -0.00387 0.00384 -0.00262 0.00135 2.63344 R11 2.06001 -0.00051 0.00222 -0.00164 0.00058 2.06060 R12 2.05948 -0.00082 0.00416 -0.00114 0.00302 2.06250 R13 3.07253 0.00228 0.01197 0.02184 0.03361 3.10613 R14 2.74654 -0.02108 -0.01648 -0.04670 -0.06292 2.68361 R15 2.75069 0.00955 0.02213 0.00255 0.02468 2.77537 R16 3.40995 0.01634 -0.02761 0.01822 -0.00952 3.40043 R17 2.11561 -0.00159 0.02975 -0.00987 0.01987 2.13548 R18 2.11185 -0.00797 0.00157 -0.01271 -0.01114 2.10071 R19 2.11533 -0.00301 0.00225 -0.01121 -0.00896 2.10637 R20 2.11555 -0.00020 0.00212 -0.00221 -0.00009 2.11546 A1 2.08715 0.00120 0.00219 -0.00119 0.00100 2.08815 A2 2.10386 -0.00101 0.00092 -0.00112 -0.00020 2.10366 A3 2.09217 -0.00019 -0.00310 0.00231 -0.00080 2.09137 A4 2.11111 0.00014 0.00280 -0.00159 0.00077 2.11188 A5 2.09088 -0.00044 0.00400 -0.00139 0.00282 2.09370 A6 2.08114 0.00031 -0.00682 0.00305 -0.00356 2.07758 A7 2.08420 -0.00064 -0.00939 0.00603 -0.00338 2.08083 A8 2.04357 -0.00232 0.00143 -0.01247 -0.00968 2.03388 A9 2.15463 0.00300 0.00883 0.00705 0.01383 2.16846 A10 2.08294 -0.00056 0.00670 -0.00428 0.00238 2.08532 A11 2.16701 -0.00258 -0.01354 -0.00177 -0.01671 2.15030 A12 2.03263 0.00308 0.00633 0.00608 0.01357 2.04620 A13 2.11197 -0.00111 -0.00020 -0.00086 -0.00155 2.11041 A14 2.08005 0.00121 -0.00399 0.00303 -0.00073 2.07933 A15 2.09116 -0.00011 0.00420 -0.00215 0.00228 2.09344 A16 2.08844 0.00100 -0.00095 0.00228 0.00130 2.08974 A17 2.09237 -0.00022 -0.00095 -0.00003 -0.00096 2.09141 A18 2.10236 -0.00078 0.00190 -0.00225 -0.00034 2.10202 A19 2.33071 -0.00765 -0.03002 -0.04282 -0.07501 2.25570 A20 2.17056 -0.00873 -0.13630 -0.04275 -0.18157 1.98899 A21 1.76011 0.00742 0.02126 0.02892 0.04923 1.80935 A22 1.67918 0.01478 0.07658 0.01073 0.09465 1.77383 A23 2.00192 0.00643 0.00853 0.02139 0.02934 2.03127 A24 1.96950 -0.00105 -0.01775 -0.01715 -0.03389 1.93561 A25 1.74422 0.00066 -0.06781 0.04424 -0.02369 1.72053 A26 1.89917 0.00066 -0.04024 0.01047 -0.03137 1.86780 A27 2.10498 -0.00689 0.00013 -0.02237 -0.02419 2.08078 A28 1.92122 0.00262 0.01688 0.00677 0.02375 1.94498 A29 1.85991 0.00298 -0.00659 0.01855 0.01231 1.87222 A30 1.82962 0.00445 0.01195 0.00970 0.02283 1.85244 A31 1.90628 -0.00149 -0.01181 -0.00996 -0.02200 1.88428 A32 1.82301 -0.00112 -0.01221 -0.00069 -0.01301 1.81000 A33 3.86867 -0.00039 -0.05799 -0.00669 -0.06526 3.80341 A34 3.64339 0.00132 -0.10805 0.05470 -0.05506 3.58833 A35 2.12167 -0.00076 0.05218 -0.01583 0.03703 2.15870 A36 2.01739 -0.00633 -0.00652 -0.02265 -0.02600 1.99139 D1 -0.00472 -0.00011 0.00648 0.00089 0.00711 0.00238 D2 3.12575 0.00071 0.00362 0.00741 0.01108 3.13683 D3 3.14096 -0.00031 0.00269 -0.00036 0.00206 -3.14017 D4 -0.01176 0.00051 -0.00017 0.00616 0.00603 -0.00572 D5 0.01102 -0.00034 -0.01522 -0.00287 -0.01836 -0.00734 D6 -3.12577 0.00002 -0.01494 -0.00229 -0.01719 3.14023 D7 -3.13463 -0.00015 -0.01144 -0.00163 -0.01334 3.13521 D8 0.01176 0.00021 -0.01117 -0.00105 -0.01217 -0.00041 D9 -0.01942 0.00083 0.01620 0.00692 0.02367 0.00425 D10 3.08097 0.00181 0.03598 0.02282 0.05899 3.13995 D11 3.13323 0.00001 0.01898 0.00047 0.01969 -3.13026 D12 -0.04957 0.00099 0.03877 0.01637 0.05501 0.00544 D13 0.03665 -0.00105 -0.02915 -0.01269 -0.04253 -0.00587 D14 3.13947 -0.00260 -0.04894 -0.01172 -0.06145 3.07801 D15 -3.06097 -0.00195 -0.04997 -0.02918 -0.08012 -3.14109 D16 0.04184 -0.00350 -0.06975 -0.02821 -0.09904 -0.05720 D17 2.91627 -0.00155 0.00272 -0.03136 -0.03001 2.88626 D18 -1.14223 -0.00552 0.04733 -0.08719 -0.04218 -1.18441 D19 -0.26834 -0.00063 0.02273 -0.01481 0.00679 -0.26155 D20 1.95635 -0.00459 0.06734 -0.07063 -0.00538 1.95097 D21 -0.03082 0.00060 0.02038 0.01102 0.03177 0.00095 D22 3.11425 -0.00011 0.01915 0.00511 0.02432 3.13857 D23 -3.13657 0.00215 0.03896 0.01027 0.05023 -3.08634 D24 0.00850 0.00144 0.03772 0.00437 0.04278 0.05128 D25 0.17738 -0.00097 0.05045 0.01745 0.06699 0.24437 D26 2.31012 0.00222 0.08273 0.01946 0.10158 2.41170 D27 -2.00606 0.00371 0.07316 0.03153 0.10453 -1.90153 D28 -3.00197 -0.00255 0.03120 0.01819 0.04825 -2.95372 D29 -0.86924 0.00064 0.06348 0.02020 0.08285 -0.78639 D30 1.09777 0.00213 0.05391 0.03227 0.08580 1.18357 D31 0.00671 0.00014 0.00184 -0.00303 -0.00100 0.00571 D32 -3.13971 -0.00022 0.00155 -0.00361 -0.00218 3.14130 D33 -3.13838 0.00085 0.00306 0.00292 0.00651 -3.13187 D34 -0.00161 0.00049 0.00278 0.00234 0.00533 0.00372 D35 1.72532 0.01585 0.01764 -0.03460 -0.02501 1.70031 D36 -0.11312 -0.00522 -0.04878 -0.05375 -0.09915 -0.21227 D37 0.31393 0.00372 0.03956 0.05633 0.09183 0.40576 D38 2.35252 0.00637 0.08832 0.08114 0.16652 2.51903 D39 -0.13756 0.00351 0.00318 0.01658 0.02049 -0.11707 D40 -2.31392 0.00093 -0.03054 0.01489 -0.01472 -2.32865 D41 2.02408 0.00071 -0.01742 0.01523 -0.00119 2.02288 D42 -2.35056 0.00592 0.11746 0.05019 0.16571 -2.18486 D43 1.75626 0.00334 0.08374 0.04850 0.13049 1.88676 D44 -0.18892 0.00312 0.09686 0.04884 0.14402 -0.04490 Item Value Threshold Converged? Maximum Force 0.021080 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.446025 0.001800 NO RMS Displacement 0.082860 0.001200 NO Predicted change in Energy=-6.764563D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691045 2.306057 0.324686 2 6 0 -2.296725 2.333843 0.343772 3 6 0 -1.591237 3.559334 0.286943 4 6 0 -2.310039 4.759588 0.215649 5 6 0 -3.723240 4.724054 0.194611 6 6 0 -4.409850 3.512431 0.244931 7 1 0 -4.226874 1.357431 0.370165 8 1 0 -1.734537 1.402290 0.409967 9 1 0 -4.277180 5.661812 0.141918 10 1 0 -5.501002 3.494161 0.228500 11 8 0 0.605656 4.645625 -0.059816 12 8 0 0.537723 6.955256 1.156916 13 16 0 0.109123 6.212337 -0.035284 14 6 0 -0.101832 3.473018 0.315889 15 1 0 0.315132 2.767883 -0.462528 16 1 0 0.255452 3.113478 1.305250 17 6 0 -1.666348 6.091555 0.231280 18 1 0 -2.138050 6.780692 -0.506970 19 1 0 -1.899775 6.561902 1.219946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394727 0.000000 3 C 2.445673 1.415194 0.000000 4 C 2.817602 2.429163 1.400845 0.000000 5 C 2.421707 2.787527 2.431159 1.413804 0.000000 6 C 1.406549 2.421598 2.819316 2.442430 1.393555 7 H 1.090446 2.163227 3.435387 3.908044 3.408609 8 H 2.156847 1.090058 2.165297 3.411805 3.877555 9 H 3.411458 3.877928 3.414050 2.165431 1.090420 10 H 2.167208 3.409842 3.910745 3.432742 2.161996 11 O 4.907449 3.732431 2.475199 2.930895 4.337076 12 O 6.339569 5.482040 4.101416 3.717080 4.905109 13 S 5.461673 4.579794 3.167567 2.832982 4.117626 14 C 3.774165 2.473066 1.492185 2.557634 3.833327 15 H 4.108825 2.767727 2.195984 3.364274 4.535073 16 H 4.145874 2.836526 2.155458 3.237074 4.433674 17 C 4.293963 3.811881 2.533946 1.479432 2.470265 18 H 4.808929 4.530277 3.362506 2.153281 2.689759 19 H 4.703440 4.336097 3.159289 2.103631 2.784604 6 7 8 9 10 6 C 0.000000 7 H 2.166376 0.000000 8 H 3.411338 2.493058 0.000000 9 H 2.155934 4.310721 4.967938 0.000000 10 H 1.091429 2.491804 4.312205 2.490772 0.000000 11 O 5.150952 5.860926 4.026962 4.991535 6.220954 12 O 6.096166 7.392970 6.046200 5.087879 7.021918 13 S 5.271540 6.521914 5.170482 4.424267 6.239517 14 C 4.308783 4.636230 2.638654 4.717481 5.399919 15 H 4.835319 4.828309 2.612898 5.461641 5.901900 16 H 4.800883 4.904011 2.773040 5.328424 5.868652 17 C 3.765484 5.384005 4.693164 2.647473 4.631527 18 H 4.050674 5.877441 5.470905 2.499766 4.759375 19 H 4.068219 5.764029 5.225415 2.761225 4.833512 11 12 13 14 15 11 O 0.000000 12 O 2.611407 0.000000 13 S 1.643695 1.468661 0.000000 14 C 1.420106 3.639002 2.769782 0.000000 15 H 1.942292 4.495135 3.476959 1.130048 0.000000 16 H 2.081712 3.854989 3.379552 1.111645 1.802232 17 C 2.708773 2.541792 1.799428 3.051492 3.931213 18 H 3.505194 3.155748 2.365439 3.970390 4.703480 19 H 3.403982 2.469837 2.394466 3.686614 4.704372 16 17 18 19 16 H 0.000000 17 C 3.703467 0.000000 18 H 4.739351 1.114642 0.000000 19 H 4.067420 1.119453 1.756952 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.210325 0.399406 0.111370 2 6 0 2.107509 1.252979 0.133119 3 6 0 0.789970 0.744016 0.044676 4 6 0 0.596902 -0.639427 -0.061038 5 6 0 1.719306 -1.498786 -0.084573 6 6 0 3.013545 -0.988608 -0.002968 7 1 0 4.222185 0.799801 0.181345 8 1 0 2.253840 2.329167 0.226034 9 1 0 1.562456 -2.574929 -0.164140 10 1 0 3.874417 -1.659257 -0.021576 11 8 0 -1.596408 1.286517 -0.326133 12 8 0 -3.012037 -0.580438 0.827091 13 16 0 -2.193972 -0.244587 -0.345488 14 6 0 -0.315358 1.745837 0.079621 15 1 0 -0.185331 2.573898 -0.678281 16 1 0 -0.382704 2.227400 1.079280 17 6 0 -0.740492 -1.271671 -0.080097 18 1 0 -0.794843 -2.087187 -0.837994 19 1 0 -0.869141 -1.806613 0.894819 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3390791 0.6803529 0.5504382 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5784341524 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.015204 0.000676 -0.010119 Ang= 2.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.701648927964E-01 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002103682 0.003146547 -0.000420906 2 6 -0.001718240 0.003550349 -0.000349114 3 6 -0.007971434 -0.004824783 -0.001822129 4 6 -0.000143252 -0.004326738 -0.000013255 5 6 -0.000911233 -0.002917108 -0.000976814 6 6 0.003374111 -0.000565310 0.000164653 7 1 0.001132500 0.001092891 0.000033800 8 1 -0.000926820 -0.000123327 -0.000262003 9 1 -0.000206158 -0.001128554 0.000073861 10 1 0.001673172 0.000321009 -0.000009263 11 8 0.004361094 -0.003523530 -0.001875847 12 8 0.002329136 -0.003336701 -0.002347818 13 16 0.007593486 0.006525706 0.005661074 14 6 0.007100529 -0.005454147 -0.003613063 15 1 -0.006043364 0.000045488 0.004322527 16 1 0.001260522 0.006134116 0.000248516 17 6 -0.013232002 0.006003547 -0.000147494 18 1 -0.000570787 -0.001999680 0.000439239 19 1 0.000795059 0.001380223 0.000894035 ------------------------------------------------------------------- Cartesian Forces: Max 0.013232002 RMS 0.003662912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012534850 RMS 0.002460443 Search for a local minimum. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -7.57D-03 DEPred=-6.76D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 3.0621D+00 1.5510D+00 Trust test= 1.12D+00 RLast= 5.17D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00958 0.01584 0.01808 0.01848 0.02020 Eigenvalues --- 0.02022 0.02125 0.02155 0.02200 0.02289 Eigenvalues --- 0.03387 0.03667 0.04515 0.05628 0.06275 Eigenvalues --- 0.06798 0.08157 0.11335 0.11891 0.13138 Eigenvalues --- 0.14293 0.15997 0.16000 0.16007 0.16114 Eigenvalues --- 0.19568 0.22000 0.22650 0.23427 0.24373 Eigenvalues --- 0.24467 0.32089 0.33660 0.33674 0.33710 Eigenvalues --- 0.33826 0.36513 0.37264 0.37449 0.39032 Eigenvalues --- 0.39496 0.40459 0.40814 0.42102 0.44898 Eigenvalues --- 0.47517 0.48454 0.56872 0.63701 1.03376 Eigenvalues --- 1.06188 RFO step: Lambda=-3.01281707D-03 EMin= 9.58270586D-03 Quartic linear search produced a step of 0.27291. Iteration 1 RMS(Cart)= 0.05342706 RMS(Int)= 0.00320713 Iteration 2 RMS(Cart)= 0.00318015 RMS(Int)= 0.00071504 Iteration 3 RMS(Cart)= 0.00000846 RMS(Int)= 0.00071501 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63565 -0.00568 0.00083 -0.00220 -0.00127 2.63439 R2 2.65799 -0.00465 0.00052 -0.00484 -0.00408 2.65391 R3 2.06064 -0.00151 0.00075 -0.00211 -0.00135 2.05929 R4 2.67433 -0.00476 0.00014 -0.00385 -0.00384 2.67049 R5 2.05991 -0.00039 0.00036 0.00013 0.00049 2.06040 R6 2.64721 -0.00036 0.00326 -0.00076 0.00244 2.64966 R7 2.81982 0.00377 -0.00109 0.01533 0.01402 2.83384 R8 2.67170 -0.00146 0.00006 -0.00313 -0.00318 2.66852 R9 2.79572 0.00441 -0.00642 0.01447 0.00853 2.80425 R10 2.63344 -0.00451 0.00037 -0.00060 -0.00010 2.63334 R11 2.06060 -0.00087 0.00016 -0.00057 -0.00041 2.06018 R12 2.06250 -0.00168 0.00082 -0.00286 -0.00204 2.06046 R13 3.10613 0.00434 0.00917 0.01899 0.02782 3.13396 R14 2.68361 0.00056 -0.01717 0.01920 0.00179 2.68540 R15 2.77537 -0.00291 0.00674 0.00267 0.00941 2.78478 R16 3.40043 0.01253 -0.00260 0.01981 0.01736 3.41779 R17 2.13548 -0.00524 0.00542 -0.00490 0.00052 2.13600 R18 2.10071 -0.00136 -0.00304 0.00968 0.00664 2.10735 R19 2.10637 -0.00129 -0.00244 0.00399 0.00155 2.10791 R20 2.11546 0.00120 -0.00002 0.00911 0.00908 2.12454 A1 2.08815 0.00072 0.00027 0.00013 0.00043 2.08858 A2 2.10366 -0.00083 -0.00005 -0.00089 -0.00096 2.10270 A3 2.09137 0.00010 -0.00022 0.00076 0.00052 2.09189 A4 2.11188 0.00012 0.00021 0.00060 0.00047 2.11235 A5 2.09370 -0.00094 0.00077 -0.00388 -0.00293 2.09077 A6 2.07758 0.00082 -0.00097 0.00327 0.00247 2.08005 A7 2.08083 0.00040 -0.00092 0.00007 -0.00068 2.08015 A8 2.03388 -0.00091 -0.00264 0.00276 0.00131 2.03519 A9 2.16846 0.00051 0.00378 -0.00279 -0.00066 2.16781 A10 2.08532 -0.00166 0.00065 -0.00121 -0.00058 2.08474 A11 2.15030 0.00117 -0.00456 0.00398 -0.00152 2.14879 A12 2.04620 0.00045 0.00370 -0.00265 0.00194 2.04814 A13 2.11041 -0.00033 -0.00042 0.00074 0.00002 2.11043 A14 2.07933 0.00094 -0.00020 0.00048 0.00043 2.07976 A15 2.09344 -0.00061 0.00062 -0.00123 -0.00046 2.09298 A16 2.08974 0.00075 0.00035 -0.00039 0.00002 2.08976 A17 2.09141 -0.00007 -0.00026 0.00063 0.00034 2.09175 A18 2.10202 -0.00068 -0.00009 -0.00025 -0.00037 2.10165 A19 2.25570 -0.00343 -0.02047 -0.01648 -0.03898 2.21672 A20 1.98899 -0.00250 -0.04955 -0.04480 -0.09394 1.89506 A21 1.80935 0.00188 0.01344 0.00133 0.01288 1.82223 A22 1.77383 0.00446 0.02583 0.02718 0.05476 1.82859 A23 2.03127 0.00275 0.00801 -0.00823 -0.00205 2.02922 A24 1.93561 0.00231 -0.00925 0.01007 0.00157 1.93718 A25 1.72053 0.00500 -0.00647 0.04386 0.03754 1.75807 A26 1.86780 -0.00074 -0.00856 0.02653 0.01696 1.88476 A27 2.08078 -0.00363 -0.00660 -0.00902 -0.01635 2.06443 A28 1.94498 0.00043 0.00648 -0.00412 0.00288 1.94785 A29 1.87222 0.00143 0.00336 0.00574 0.00884 1.88107 A30 1.85244 0.00212 0.00623 0.00396 0.01064 1.86308 A31 1.88428 0.00020 -0.00600 0.00328 -0.00272 1.88156 A32 1.81000 -0.00017 -0.00355 0.00167 -0.00196 1.80805 A33 3.80341 0.00157 -0.01781 0.03660 0.01853 3.82194 A34 3.58833 0.00426 -0.01503 0.07039 0.05450 3.64283 A35 2.15870 -0.00465 0.01011 -0.04734 -0.03644 2.12227 A36 1.99139 -0.00374 -0.00710 0.01474 0.00968 2.00107 D1 0.00238 -0.00015 0.00194 0.00413 0.00597 0.00835 D2 3.13683 0.00036 0.00303 0.00351 0.00663 -3.13972 D3 -3.14017 -0.00021 0.00056 0.00263 0.00307 -3.13710 D4 -0.00572 0.00029 0.00165 0.00202 0.00373 -0.00199 D5 -0.00734 -0.00020 -0.00501 -0.00570 -0.01086 -0.01819 D6 3.14023 0.00001 -0.00469 -0.00489 -0.00956 3.13067 D7 3.13521 -0.00013 -0.00364 -0.00422 -0.00797 3.12724 D8 -0.00041 0.00008 -0.00332 -0.00341 -0.00668 -0.00709 D9 0.00425 0.00057 0.00646 0.00329 0.01007 0.01432 D10 3.13995 0.00061 0.01610 0.00933 0.02563 -3.11760 D11 -3.13026 0.00008 0.00537 0.00393 0.00943 -3.12083 D12 0.00544 0.00012 0.01501 0.00996 0.02500 0.03043 D13 -0.00587 -0.00064 -0.01161 -0.00901 -0.02096 -0.02684 D14 3.07801 -0.00138 -0.01677 -0.00652 -0.02402 3.05399 D15 -3.14109 -0.00069 -0.02187 -0.01555 -0.03779 3.10430 D16 -0.05720 -0.00143 -0.02703 -0.01307 -0.04085 -0.09805 D17 2.88626 -0.00136 -0.00819 -0.06089 -0.07020 2.81606 D18 -1.18441 -0.00405 -0.01151 -0.07283 -0.08551 -1.26991 D19 -0.26155 -0.00131 0.00185 -0.05451 -0.05377 -0.31532 D20 1.95097 -0.00401 -0.00147 -0.06645 -0.06908 1.88189 D21 0.00095 0.00031 0.00867 0.00752 0.01633 0.01729 D22 3.13857 -0.00002 0.00664 0.00706 0.01365 -3.13097 D23 -3.08634 0.00098 0.01371 0.00497 0.01933 -3.06701 D24 0.05128 0.00065 0.01167 0.00450 0.01664 0.06792 D25 0.24437 0.00039 0.01828 0.03627 0.05428 0.29865 D26 2.41170 0.00073 0.02772 0.03033 0.05818 2.46988 D27 -1.90153 0.00154 0.02853 0.03344 0.06230 -1.83923 D28 -2.95372 -0.00040 0.01317 0.03874 0.05121 -2.90251 D29 -0.78639 -0.00006 0.02261 0.03280 0.05511 -0.73128 D30 1.18357 0.00075 0.02341 0.03591 0.05922 1.24279 D31 0.00571 0.00011 -0.00027 -0.00009 -0.00027 0.00545 D32 3.14130 -0.00010 -0.00059 -0.00091 -0.00157 3.13973 D33 -3.13187 0.00044 0.00178 0.00037 0.00244 -3.12943 D34 0.00372 0.00023 0.00145 -0.00045 0.00114 0.00485 D35 1.70031 0.00311 -0.00682 -0.05793 -0.06638 1.63393 D36 -0.21227 -0.00213 -0.02706 -0.07184 -0.09720 -0.30946 D37 0.40576 0.00255 0.02506 0.10130 0.12436 0.53012 D38 2.51903 0.00172 0.04544 0.05702 0.10087 2.61990 D39 -0.11707 0.00126 0.00559 0.00233 0.00883 -0.10825 D40 -2.32865 0.00155 -0.00402 0.01145 0.00795 -2.32070 D41 2.02288 0.00069 -0.00033 0.00633 0.00650 2.02939 D42 -2.18486 0.00157 0.04522 0.04023 0.08564 -2.09922 D43 1.88676 0.00186 0.03561 0.04934 0.08476 1.97152 D44 -0.04490 0.00100 0.03930 0.04423 0.08332 0.03842 Item Value Threshold Converged? Maximum Force 0.012535 0.000450 NO RMS Force 0.002460 0.000300 NO Maximum Displacement 0.253825 0.001800 NO RMS Displacement 0.054096 0.001200 NO Predicted change in Energy=-2.132327D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.683794 2.304654 0.326352 2 6 0 -2.290710 2.343889 0.360597 3 6 0 -1.594816 3.572225 0.297790 4 6 0 -2.323442 4.767459 0.217077 5 6 0 -3.733839 4.718703 0.167236 6 6 0 -4.410435 3.501531 0.217790 7 1 0 -4.211359 1.352626 0.379569 8 1 0 -1.724491 1.415782 0.443079 9 1 0 -4.295345 5.650342 0.094428 10 1 0 -5.499787 3.473542 0.180445 11 8 0 0.594098 4.647604 -0.156649 12 8 0 0.648670 6.820938 1.167327 13 16 0 0.088816 6.224105 -0.058223 14 6 0 -0.097147 3.497079 0.310115 15 1 0 0.271181 2.718779 -0.422153 16 1 0 0.280786 3.223209 1.322904 17 6 0 -1.688567 6.108181 0.255721 18 1 0 -2.185896 6.818477 -0.445987 19 1 0 -1.888572 6.553627 1.268407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394057 0.000000 3 C 2.443640 1.413160 0.000000 4 C 2.815654 2.428036 1.402139 0.000000 5 C 2.419805 2.785633 2.430406 1.412119 0.000000 6 C 1.404389 2.419456 2.817642 2.440925 1.393501 7 H 1.089731 2.161448 3.432142 3.905345 3.406403 8 H 2.154666 1.090316 2.165218 3.412266 3.875933 9 H 3.409019 3.875827 3.413616 2.164007 1.090202 10 H 2.164583 3.406868 3.907980 3.429976 2.160827 11 O 4.901333 3.727836 2.480786 2.943820 4.340621 12 O 6.314610 5.416155 4.042705 3.735399 4.962455 13 S 5.453676 4.570955 3.161302 2.831359 4.114579 14 C 3.779706 2.478732 1.499604 2.564939 3.839051 15 H 4.046428 2.704907 2.174542 3.367161 4.515225 16 H 4.189839 2.883024 2.165769 3.223285 4.437261 17 C 4.295665 3.813590 2.538037 1.483946 2.474190 18 H 4.818175 4.547912 3.382415 2.159919 2.679780 19 H 4.707872 4.325243 3.149150 2.117735 2.825692 6 7 8 9 10 6 C 0.000000 7 H 2.164162 0.000000 8 H 3.408138 2.488480 0.000000 9 H 2.155424 4.307983 4.966119 0.000000 10 H 1.090351 2.489575 4.307692 2.489285 0.000000 11 O 5.147722 5.851224 4.022462 4.997516 6.215102 12 O 6.124919 7.358184 5.947448 5.192753 7.069832 13 S 5.266104 6.512639 5.163270 4.424180 6.233382 14 C 4.314279 4.640069 2.645321 4.723127 5.404247 15 H 4.789547 4.754187 2.535573 5.451061 5.851228 16 H 4.827660 4.956645 2.839370 5.323636 5.897703 17 C 3.768903 5.384712 4.696276 2.651588 4.633831 18 H 4.048618 5.887238 5.494766 2.471106 4.750041 19 H 4.096203 5.765048 5.206298 2.826076 4.869442 11 12 13 14 15 11 O 0.000000 12 O 2.545441 0.000000 13 S 1.658418 1.473641 0.000000 14 C 1.421055 3.512705 2.758065 0.000000 15 H 1.973610 4.415502 3.528883 1.130324 0.000000 16 H 2.077533 3.619834 3.309039 1.115159 1.816526 17 C 2.741148 2.608012 1.808615 3.058338 3.973434 18 H 3.539035 3.261526 2.382846 3.995779 4.779678 19 H 3.439092 2.553286 2.403870 3.670152 4.714720 16 17 18 19 16 H 0.000000 17 C 3.652437 0.000000 18 H 4.705258 1.115460 0.000000 19 H 3.975018 1.124258 1.760027 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.198528 0.442791 0.115030 2 6 0 2.078112 1.271701 0.146191 3 6 0 0.773241 0.736322 0.058423 4 6 0 0.609508 -0.652435 -0.044237 5 6 0 1.749627 -1.484328 -0.090776 6 6 0 3.032589 -0.945638 -0.015507 7 1 0 4.200540 0.864955 0.187573 8 1 0 2.204646 2.350068 0.245709 9 1 0 1.617077 -2.562699 -0.180698 10 1 0 3.907201 -1.595789 -0.050489 11 8 0 -1.606340 1.248768 -0.420423 12 8 0 -3.008613 -0.445534 0.861075 13 16 0 -2.183510 -0.304457 -0.351739 14 6 0 -0.358529 1.720081 0.069710 15 1 0 -0.158010 2.570022 -0.647943 16 1 0 -0.500164 2.154435 1.086988 17 6 0 -0.718100 -1.315321 -0.032650 18 1 0 -0.756124 -2.171048 -0.747169 19 1 0 -0.849242 -1.803542 0.971540 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3472406 0.6794466 0.5528971 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.5326483461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.011095 0.000697 -0.004379 Ang= 1.37 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) = -0.726737932206E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001507725 0.002098869 -0.000420116 2 6 -0.000578049 0.002650823 -0.000209136 3 6 -0.004332707 -0.002391433 -0.001839941 4 6 0.002146626 -0.001504835 0.000413525 5 6 -0.000910509 -0.001720192 -0.000578747 6 6 0.002535946 0.000071243 0.000223820 7 1 0.000841009 0.000634000 0.000014379 8 1 -0.000681645 -0.000045551 -0.000302533 9 1 -0.000296599 -0.000997932 0.000123050 10 1 0.001010158 0.000374261 -0.000005182 11 8 -0.000991237 -0.005682733 -0.005091628 12 8 -0.004853993 -0.002121292 -0.006223653 13 16 0.010252541 0.003668427 0.008949764 14 6 0.002488741 -0.005730262 -0.000707024 15 1 -0.002159924 0.003844177 0.004863629 16 1 0.000207162 0.005004714 -0.002265466 17 6 -0.008025923 0.005675425 0.004174082 18 1 0.000988161 -0.002982849 0.000724436 19 1 0.000852518 -0.000844863 -0.001843258 ------------------------------------------------------------------- Cartesian Forces: Max 0.010252541 RMS 0.003325916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007879110 RMS 0.001749107 Search for a local minimum. Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.51D-03 DEPred=-2.13D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 3.0621D+00 1.0800D+00 Trust test= 1.18D+00 RLast= 3.60D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00831 0.01633 0.01820 0.01843 0.02020 Eigenvalues --- 0.02023 0.02124 0.02155 0.02201 0.02289 Eigenvalues --- 0.03094 0.03731 0.04325 0.05482 0.06317 Eigenvalues --- 0.06938 0.08153 0.11469 0.12533 0.13615 Eigenvalues --- 0.15013 0.15916 0.16000 0.16004 0.16021 Eigenvalues --- 0.19023 0.21995 0.22637 0.23224 0.24218 Eigenvalues --- 0.24441 0.32113 0.33646 0.33671 0.33698 Eigenvalues --- 0.33809 0.35853 0.37266 0.37464 0.39004 Eigenvalues --- 0.39455 0.40246 0.40726 0.42037 0.44439 Eigenvalues --- 0.47616 0.48454 0.54887 0.60834 1.03482 Eigenvalues --- 1.06363 RFO step: Lambda=-3.31999018D-03 EMin= 8.30545936D-03 Quartic linear search produced a step of 0.44510. Iteration 1 RMS(Cart)= 0.05763508 RMS(Int)= 0.00446956 Iteration 2 RMS(Cart)= 0.00455099 RMS(Int)= 0.00079272 Iteration 3 RMS(Cart)= 0.00002617 RMS(Int)= 0.00079230 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63439 -0.00391 -0.00056 -0.00744 -0.00791 2.62648 R2 2.65391 -0.00288 -0.00182 -0.00599 -0.00755 2.64636 R3 2.05929 -0.00096 -0.00060 -0.00335 -0.00395 2.05534 R4 2.67049 -0.00388 -0.00171 -0.00978 -0.01165 2.65883 R5 2.06040 -0.00034 0.00022 -0.00010 0.00012 2.06052 R6 2.64966 -0.00160 0.00109 -0.00422 -0.00294 2.64672 R7 2.83384 -0.00016 0.00624 -0.00243 0.00355 2.83739 R8 2.66852 -0.00077 -0.00142 0.00216 0.00064 2.66916 R9 2.80425 0.00026 0.00380 -0.00378 0.00080 2.80505 R10 2.63334 -0.00346 -0.00005 -0.00711 -0.00700 2.62633 R11 2.06018 -0.00071 -0.00018 -0.00337 -0.00355 2.05663 R12 2.06046 -0.00102 -0.00091 -0.00320 -0.00411 2.05636 R13 3.13396 0.00266 0.01238 0.01937 0.03113 3.16509 R14 2.68540 -0.00239 0.00080 -0.03011 -0.02991 2.65550 R15 2.78478 -0.00788 0.00419 -0.01187 -0.00768 2.77710 R16 3.41779 0.00515 0.00773 0.02526 0.03325 3.45104 R17 2.13600 -0.00650 0.00023 -0.03282 -0.03258 2.10342 R18 2.10735 -0.00322 0.00296 -0.01573 -0.01278 2.09457 R19 2.10791 -0.00280 0.00069 -0.02072 -0.02003 2.08788 R20 2.12454 -0.00215 0.00404 -0.01607 -0.01203 2.11251 A1 2.08858 0.00038 0.00019 0.00011 0.00035 2.08894 A2 2.10270 -0.00064 -0.00043 -0.00510 -0.00556 2.09714 A3 2.09189 0.00025 0.00023 0.00500 0.00520 2.09709 A4 2.11235 -0.00014 0.00021 -0.00573 -0.00593 2.10642 A5 2.09077 -0.00055 -0.00131 -0.00484 -0.00599 2.08477 A6 2.08005 0.00069 0.00110 0.01065 0.01191 2.09196 A7 2.08015 0.00078 -0.00030 0.01108 0.01105 2.09120 A8 2.03519 -0.00069 0.00058 -0.00411 -0.00219 2.03300 A9 2.16781 -0.00009 -0.00029 -0.00685 -0.00882 2.15899 A10 2.08474 -0.00108 -0.00026 -0.00837 -0.00875 2.07599 A11 2.14879 0.00113 -0.00067 0.00496 0.00357 2.15236 A12 2.04814 -0.00006 0.00087 0.00395 0.00559 2.05373 A13 2.11043 -0.00043 0.00001 -0.00256 -0.00282 2.10761 A14 2.07976 0.00101 0.00019 0.01018 0.01049 2.09025 A15 2.09298 -0.00058 -0.00020 -0.00764 -0.00773 2.08525 A16 2.08976 0.00048 0.00001 0.00518 0.00530 2.09506 A17 2.09175 0.00012 0.00015 0.00200 0.00209 2.09384 A18 2.10165 -0.00060 -0.00016 -0.00717 -0.00739 2.09427 A19 2.21672 -0.00183 -0.01735 -0.02601 -0.04612 2.17060 A20 1.89506 0.00212 -0.04181 0.03539 -0.00520 1.88986 A21 1.82223 0.00037 0.00573 0.00190 0.00482 1.82705 A22 1.82859 -0.00221 0.02437 -0.01796 0.00647 1.83507 A23 2.02922 0.00179 -0.00091 0.00482 -0.00019 2.02903 A24 1.93718 0.00063 0.00070 -0.01116 -0.01019 1.92699 A25 1.75807 0.00125 0.01671 0.02421 0.04102 1.79909 A26 1.88476 -0.00004 0.00755 0.00832 0.01520 1.89996 A27 2.06443 -0.00196 -0.00728 -0.01439 -0.02210 2.04233 A28 1.94785 -0.00044 0.00128 -0.00814 -0.00649 1.94137 A29 1.88107 0.00100 0.00394 0.01952 0.02306 1.90413 A30 1.86308 0.00103 0.00473 -0.00402 0.00075 1.86383 A31 1.88156 0.00028 -0.00121 -0.00259 -0.00373 1.87783 A32 1.80805 0.00040 -0.00087 0.01341 0.01249 1.82053 A33 3.82194 0.00060 0.00825 -0.00284 0.00501 3.82695 A34 3.64283 0.00121 0.02426 0.03253 0.05622 3.69905 A35 2.12227 -0.00071 -0.01622 0.04930 0.03355 2.15581 A36 2.00107 -0.00263 0.00431 -0.05636 -0.05102 1.95004 D1 0.00835 -0.00014 0.00266 -0.00737 -0.00469 0.00366 D2 -3.13972 0.00027 0.00295 0.00703 0.01011 -3.12962 D3 -3.13710 -0.00018 0.00137 -0.00661 -0.00530 3.14078 D4 -0.00199 0.00023 0.00166 0.00779 0.00950 0.00751 D5 -0.01819 -0.00009 -0.00483 0.00089 -0.00408 -0.02227 D6 3.13067 0.00000 -0.00426 -0.00037 -0.00466 3.12600 D7 3.12724 -0.00005 -0.00355 0.00016 -0.00344 3.12379 D8 -0.00709 0.00004 -0.00297 -0.00110 -0.00403 -0.01112 D9 0.01432 0.00045 0.00448 0.01534 0.02015 0.03447 D10 -3.11760 0.00037 0.01141 0.00173 0.01348 -3.10412 D11 -3.12083 0.00004 0.00420 0.00108 0.00536 -3.11547 D12 0.03043 -0.00004 0.01113 -0.01253 -0.00132 0.02912 D13 -0.02684 -0.00051 -0.00933 -0.01654 -0.02624 -0.05307 D14 3.05399 -0.00075 -0.01069 -0.00559 -0.01718 3.03682 D15 3.10430 -0.00041 -0.01682 -0.00181 -0.01901 3.08529 D16 -0.09805 -0.00066 -0.01818 0.00914 -0.00995 -0.10800 D17 2.81606 -0.00106 -0.03125 -0.05150 -0.08409 2.73198 D18 -1.26991 -0.00298 -0.03806 -0.14514 -0.18404 -1.45395 D19 -0.31532 -0.00116 -0.02393 -0.06597 -0.09117 -0.40649 D20 1.88189 -0.00308 -0.03075 -0.15962 -0.19112 1.69077 D21 0.01729 0.00027 0.00727 0.01028 0.01761 0.03489 D22 -3.13097 0.00004 0.00608 0.00526 0.01118 -3.11979 D23 -3.06701 0.00046 0.00860 -0.00011 0.00909 -3.05792 D24 0.06792 0.00022 0.00741 -0.00513 0.00267 0.07059 D25 0.29865 0.00024 0.02416 0.00652 0.03023 0.32889 D26 2.46988 -0.00037 0.02590 -0.01890 0.00734 2.47722 D27 -1.83923 0.00044 0.02773 0.00397 0.03213 -1.80710 D28 -2.90251 -0.00004 0.02279 0.01685 0.03872 -2.86380 D29 -0.73128 -0.00064 0.02453 -0.00857 0.01582 -0.71546 D30 1.24279 0.00017 0.02636 0.01430 0.04062 1.28341 D31 0.00545 0.00001 -0.00012 -0.00249 -0.00258 0.00286 D32 3.13973 -0.00008 -0.00070 -0.00119 -0.00195 3.13778 D33 -3.12943 0.00024 0.00108 0.00250 0.00375 -3.12568 D34 0.00485 0.00015 0.00051 0.00381 0.00438 0.00923 D35 1.63393 -0.00230 -0.02955 -0.07417 -0.10332 1.53061 D36 -0.30946 -0.00083 -0.04326 -0.06915 -0.11073 -0.42020 D37 0.53012 0.00142 0.05535 0.09637 0.15010 0.68022 D38 2.61990 0.00210 0.04490 0.16536 0.20896 2.82886 D39 -0.10825 0.00055 0.00393 0.01869 0.02371 -0.08454 D40 -2.32070 0.00175 0.00354 0.04468 0.04853 -2.27217 D41 2.02939 0.00071 0.00290 0.03238 0.03560 2.06499 D42 -2.09922 -0.00107 0.03812 -0.01414 0.02490 -2.07431 D43 1.97152 0.00013 0.03773 0.01185 0.04972 2.02124 D44 0.03842 -0.00091 0.03709 -0.00045 0.03680 0.07522 Item Value Threshold Converged? Maximum Force 0.007879 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.381755 0.001800 NO RMS Displacement 0.058734 0.001200 NO Predicted change in Energy=-2.135076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.677599 2.304715 0.311973 2 6 0 -2.289024 2.348256 0.353278 3 6 0 -1.606942 3.577287 0.291025 4 6 0 -2.332171 4.773832 0.228113 5 6 0 -3.741951 4.716112 0.163100 6 6 0 -4.405920 3.495828 0.202872 7 1 0 -4.196000 1.349770 0.359948 8 1 0 -1.725458 1.417722 0.426931 9 1 0 -4.317707 5.637016 0.093223 10 1 0 -5.492657 3.466059 0.155493 11 8 0 0.564375 4.612418 -0.265493 12 8 0 0.703632 6.727369 1.154593 13 16 0 0.087938 6.206657 -0.073996 14 6 0 -0.106908 3.511384 0.292873 15 1 0 0.276226 2.653575 -0.304054 16 1 0 0.274905 3.425225 1.329860 17 6 0 -1.699313 6.115110 0.289882 18 1 0 -2.200565 6.825806 -0.391569 19 1 0 -1.859508 6.548609 1.307772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389872 0.000000 3 C 2.430536 1.406994 0.000000 4 C 2.813139 2.429186 1.400583 0.000000 5 C 2.416845 2.784584 2.423128 1.412458 0.000000 6 C 1.400395 2.412632 2.801551 2.436056 1.389795 7 H 1.087639 2.152573 3.416109 3.900697 3.402524 8 H 2.147283 1.090378 2.167080 3.416299 3.874948 9 H 3.400268 3.872871 3.410258 2.169248 1.088321 10 H 2.160472 3.398804 3.889669 3.421143 2.151201 11 O 4.863466 3.694752 2.468972 2.942733 4.328843 12 O 6.282123 5.364209 4.000940 3.727033 4.979099 13 S 5.436304 4.551898 3.149515 2.828636 4.116550 14 C 3.769118 2.473489 1.501482 2.559250 3.831677 15 H 4.016706 2.665674 2.180295 3.403296 4.540709 16 H 4.232485 2.947424 2.154913 3.135192 4.377540 17 C 4.293392 3.813262 2.539503 1.484369 2.479040 18 H 4.808000 4.539943 3.372120 2.147539 2.671017 19 H 4.723104 4.328801 3.150606 2.130472 2.865643 6 7 8 9 10 6 C 0.000000 7 H 2.162014 0.000000 8 H 3.399059 2.472383 0.000000 9 H 2.145807 4.297258 4.963220 0.000000 10 H 1.088177 2.490341 4.296644 2.469299 0.000000 11 O 5.115659 5.804930 3.991098 5.001320 6.178916 12 O 6.120144 7.318225 5.884074 5.246830 7.073072 13 S 5.255474 6.490745 5.145214 4.445465 6.221462 14 C 4.299982 4.625769 2.649735 4.721123 5.387691 15 H 4.784230 4.705487 2.463415 5.492083 5.843914 16 H 4.815103 5.023667 2.974357 5.245320 5.886050 17 C 3.767483 5.380224 4.699459 2.668939 4.628714 18 H 4.038032 5.876521 5.490267 2.475992 4.735509 19 H 4.126075 5.778018 5.207672 2.889442 4.902003 11 12 13 14 15 11 O 0.000000 12 O 2.551285 0.000000 13 S 1.674891 1.469576 0.000000 14 C 1.405229 3.426675 2.727096 0.000000 15 H 1.980299 4.348118 3.565498 1.113082 0.000000 16 H 2.009570 3.334469 3.121239 1.108398 1.806964 17 C 2.773230 2.626163 1.826213 3.052073 4.029608 18 H 3.543991 3.291606 2.391954 3.979605 4.852800 19 H 3.478392 2.573929 2.412211 3.650530 4.725531 16 17 18 19 16 H 0.000000 17 C 3.494936 0.000000 18 H 4.544802 1.104861 0.000000 19 H 3.783086 1.117894 1.755255 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.181629 0.470848 0.111548 2 6 0 2.053313 1.281004 0.159442 3 6 0 0.764616 0.723456 0.069834 4 6 0 0.611915 -0.665377 -0.027419 5 6 0 1.765945 -1.476649 -0.098771 6 6 0 3.035197 -0.914477 -0.031759 7 1 0 4.173760 0.911114 0.180841 8 1 0 2.172136 2.360233 0.259791 9 1 0 1.662613 -2.555756 -0.195168 10 1 0 3.915792 -1.551588 -0.084398 11 8 0 -1.581737 1.238193 -0.500691 12 8 0 -2.995720 -0.387131 0.866067 13 16 0 -2.176743 -0.320401 -0.352323 14 6 0 -0.385024 1.689187 0.081678 15 1 0 -0.159972 2.616626 -0.491173 16 1 0 -0.646843 1.965663 1.122619 17 6 0 -0.707459 -1.344809 0.003834 18 1 0 -0.735131 -2.197520 -0.698188 19 1 0 -0.855608 -1.809964 1.009502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3550777 0.6829481 0.5572724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0905473431 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002554 0.000775 -0.002438 Ang= 0.41 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) = -0.745232245505E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001247221 -0.001212681 0.000193849 2 6 0.000432523 -0.001028710 -0.001443681 3 6 0.001474673 -0.000934617 -0.002953909 4 6 -0.000389400 -0.000004571 0.000504425 5 6 0.001474715 0.001536647 0.000312478 6 6 -0.001611978 -0.000283137 -0.000093516 7 1 -0.000513194 -0.000378135 0.000069498 8 1 0.000306429 0.000254484 -0.000009478 9 1 0.000216899 0.000536954 -0.000001092 10 1 -0.000682079 -0.000205468 -0.000045359 11 8 -0.000111838 0.009576442 -0.014926333 12 8 -0.004504733 -0.001295796 -0.003723999 13 16 0.006851128 0.000417883 0.004662289 14 6 -0.001473500 -0.004434385 0.013086156 15 1 -0.000235195 0.000834498 -0.000682534 16 1 -0.000281665 -0.003405289 0.004203999 17 6 0.000906152 0.000334149 0.002936436 18 1 -0.000528976 0.000822595 -0.001800863 19 1 -0.000082739 -0.001130861 -0.000288367 ------------------------------------------------------------------- Cartesian Forces: Max 0.014926333 RMS 0.003467360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012671794 RMS 0.001868673 Search for a local minimum. Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.85D-03 DEPred=-2.14D-03 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 3.0621D+00 1.3757D+00 Trust test= 8.66D-01 RLast= 4.59D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.01610 0.01826 0.01868 0.02020 Eigenvalues --- 0.02023 0.02122 0.02153 0.02201 0.02288 Eigenvalues --- 0.03198 0.04212 0.04967 0.05351 0.06537 Eigenvalues --- 0.07090 0.08132 0.11543 0.12557 0.13548 Eigenvalues --- 0.15207 0.15994 0.16000 0.16006 0.16116 Eigenvalues --- 0.20152 0.22004 0.22627 0.22919 0.24160 Eigenvalues --- 0.24710 0.33621 0.33656 0.33680 0.33795 Eigenvalues --- 0.35285 0.35956 0.37298 0.37831 0.38978 Eigenvalues --- 0.40157 0.40351 0.40976 0.42110 0.45268 Eigenvalues --- 0.47492 0.48452 0.57881 0.60927 1.02976 Eigenvalues --- 1.05379 RFO step: Lambda=-2.16981253D-03 EMin= 5.64713719D-03 Quartic linear search produced a step of -0.02562. Iteration 1 RMS(Cart)= 0.04361639 RMS(Int)= 0.00225153 Iteration 2 RMS(Cart)= 0.00242222 RMS(Int)= 0.00069321 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00069318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62648 0.00257 0.00020 -0.00036 -0.00007 2.62641 R2 2.64636 0.00139 0.00019 -0.00186 -0.00140 2.64496 R3 2.05534 0.00058 0.00010 -0.00110 -0.00100 2.05434 R4 2.65883 0.00190 0.00030 -0.00507 -0.00494 2.65389 R5 2.06052 -0.00006 0.00000 -0.00068 -0.00068 2.05983 R6 2.64672 0.00079 0.00008 -0.00431 -0.00440 2.64232 R7 2.83739 0.00048 -0.00009 0.00153 0.00088 2.83827 R8 2.66916 -0.00022 -0.00002 -0.00197 -0.00207 2.66709 R9 2.80505 0.00030 -0.00002 0.00701 0.00761 2.81266 R10 2.62633 0.00214 0.00018 -0.00004 0.00031 2.62664 R11 2.05663 0.00034 0.00009 -0.00062 -0.00053 2.05610 R12 2.05636 0.00069 0.00011 -0.00126 -0.00116 2.05520 R13 3.16509 -0.00162 -0.00080 0.01636 0.01536 3.18045 R14 2.65550 0.01267 0.00077 0.02196 0.02192 2.67742 R15 2.77710 -0.00546 0.00020 -0.00478 -0.00459 2.77251 R16 3.45104 0.00005 -0.00085 0.00760 0.00743 3.45847 R17 2.10342 -0.00036 0.00083 -0.01421 -0.01337 2.09005 R18 2.09457 0.00410 0.00033 0.00363 0.00396 2.09852 R19 2.08788 0.00188 0.00051 0.00081 0.00133 2.08921 R20 2.11251 -0.00069 0.00031 -0.00243 -0.00212 2.11039 A1 2.08894 -0.00042 -0.00001 -0.00009 -0.00006 2.08888 A2 2.09714 0.00049 0.00014 -0.00065 -0.00053 2.09662 A3 2.09709 -0.00006 -0.00013 0.00075 0.00059 2.09769 A4 2.10642 0.00035 0.00015 -0.00127 -0.00151 2.10491 A5 2.08477 0.00023 0.00015 -0.00099 -0.00064 2.08413 A6 2.09196 -0.00058 -0.00031 0.00226 0.00216 2.09412 A7 2.09120 -0.00062 -0.00028 0.00286 0.00307 2.09426 A8 2.03300 0.00126 0.00006 0.01115 0.01283 2.04583 A9 2.15899 -0.00064 0.00023 -0.01399 -0.01591 2.14308 A10 2.07599 0.00061 0.00022 -0.00038 -0.00019 2.07580 A11 2.15236 0.00115 -0.00009 0.00246 0.00141 2.15377 A12 2.05373 -0.00175 -0.00014 -0.00206 -0.00121 2.05252 A13 2.10761 0.00063 0.00007 -0.00080 -0.00095 2.10666 A14 2.09025 -0.00080 -0.00027 0.00210 0.00195 2.09220 A15 2.08525 0.00017 0.00020 -0.00130 -0.00098 2.08427 A16 2.09506 -0.00052 -0.00014 -0.00004 -0.00006 2.09501 A17 2.09384 0.00007 -0.00005 0.00078 0.00067 2.09451 A18 2.09427 0.00045 0.00019 -0.00073 -0.00061 2.09366 A19 2.17060 -0.00036 0.00118 -0.03433 -0.03657 2.13403 A20 1.88986 0.00169 0.00013 -0.02932 -0.02859 1.86126 A21 1.82705 -0.00052 -0.00012 -0.00991 -0.01185 1.81520 A22 1.83507 -0.00223 -0.00017 -0.00420 -0.00488 1.83019 A23 2.02903 -0.00259 0.00000 -0.02638 -0.02970 1.99933 A24 1.92699 -0.00007 0.00026 0.01434 0.01528 1.94227 A25 1.79909 -0.00187 -0.00105 0.00460 0.00405 1.80313 A26 1.89996 0.00060 -0.00039 0.01047 0.00952 1.90948 A27 2.04233 0.00107 0.00057 -0.00781 -0.00764 2.03469 A28 1.94137 -0.00045 0.00017 -0.00896 -0.00845 1.93291 A29 1.90413 -0.00080 -0.00059 0.00118 0.00042 1.90455 A30 1.86383 -0.00132 -0.00002 -0.00257 -0.00266 1.86117 A31 1.87783 0.00087 0.00010 0.01024 0.01053 1.88836 A32 1.82053 0.00064 -0.00032 0.01059 0.01024 1.83077 A33 3.82695 0.00053 -0.00013 0.02481 0.02480 3.85175 A34 3.69905 -0.00126 -0.00144 0.01507 0.01357 3.71262 A35 2.15581 -0.00007 -0.00086 -0.01138 -0.01105 2.14476 A36 1.95004 0.00453 0.00131 0.03139 0.03431 1.98435 D1 0.00366 0.00005 0.00012 -0.00038 -0.00028 0.00338 D2 -3.12962 -0.00036 -0.00026 -0.00111 -0.00142 -3.13103 D3 3.14078 0.00022 0.00014 0.00251 0.00265 -3.13975 D4 0.00751 -0.00019 -0.00024 0.00178 0.00152 0.00902 D5 -0.02227 0.00020 0.00010 0.00267 0.00281 -0.01946 D6 3.12600 0.00006 0.00012 0.00133 0.00147 3.12748 D7 3.12379 0.00003 0.00009 -0.00021 -0.00013 3.12367 D8 -0.01112 -0.00011 0.00010 -0.00156 -0.00146 -0.01258 D9 0.03447 -0.00050 -0.00052 -0.00429 -0.00484 0.02963 D10 -3.10412 -0.00088 -0.00035 -0.01280 -0.01324 -3.11736 D11 -3.11547 -0.00009 -0.00014 -0.00357 -0.00371 -3.11919 D12 0.02912 -0.00047 0.00003 -0.01208 -0.01211 0.01701 D13 -0.05307 0.00068 0.00067 0.00661 0.00737 -0.04570 D14 3.03682 0.00087 0.00044 0.00701 0.00751 3.04433 D15 3.08529 0.00109 0.00049 0.01582 0.01630 3.10160 D16 -0.10800 0.00128 0.00025 0.01621 0.01644 -0.09156 D17 2.73198 -0.00220 0.00215 -0.11604 -0.11336 2.61862 D18 -1.45395 0.00196 0.00472 -0.09395 -0.08956 -1.54352 D19 -0.40649 -0.00259 0.00234 -0.12495 -0.12205 -0.52853 D20 1.69077 0.00156 0.00490 -0.10286 -0.09825 1.59252 D21 0.03489 -0.00042 -0.00045 -0.00449 -0.00502 0.02987 D22 -3.11979 -0.00011 -0.00029 -0.00347 -0.00380 -3.12359 D23 -3.05792 -0.00068 -0.00023 -0.00499 -0.00523 -3.06315 D24 0.07059 -0.00037 -0.00007 -0.00397 -0.00401 0.06658 D25 0.32889 0.00145 -0.00077 0.04478 0.04403 0.37291 D26 2.47722 0.00010 -0.00019 0.02731 0.02731 2.50453 D27 -1.80710 0.00016 -0.00082 0.03580 0.03519 -1.77190 D28 -2.86380 0.00170 -0.00099 0.04521 0.04419 -2.81960 D29 -0.71546 0.00034 -0.00041 0.02774 0.02747 -0.68799 D30 1.28341 0.00040 -0.00104 0.03624 0.03536 1.31877 D31 0.00286 0.00001 0.00007 -0.00022 -0.00014 0.00273 D32 3.13778 0.00015 0.00005 0.00113 0.00120 3.13898 D33 -3.12568 -0.00030 -0.00010 -0.00127 -0.00137 -3.12705 D34 0.00923 -0.00015 -0.00011 0.00008 -0.00003 0.00920 D35 1.53061 -0.00386 0.00265 -0.12346 -0.12008 1.41053 D36 -0.42020 -0.00179 0.00284 -0.10201 -0.09813 -0.51832 D37 0.68022 0.00337 -0.00385 0.16926 0.16459 0.84481 D38 2.82886 0.00000 -0.00535 0.12875 0.12304 2.95190 D39 -0.08454 -0.00018 -0.00061 -0.00191 -0.00189 -0.08643 D40 -2.27217 0.00075 -0.00124 0.01796 0.01702 -2.25515 D41 2.06499 0.00023 -0.00091 0.00245 0.00177 2.06676 D42 -2.07431 -0.00093 -0.00064 0.03652 0.03639 -2.03792 D43 2.02124 0.00000 -0.00127 0.05639 0.05530 2.07654 D44 0.07522 -0.00052 -0.00094 0.04089 0.04005 0.11527 Item Value Threshold Converged? Maximum Force 0.012672 0.000450 NO RMS Force 0.001869 0.000300 NO Maximum Displacement 0.216513 0.001800 NO RMS Displacement 0.044589 0.001200 NO Predicted change in Energy=-1.195967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.675710 2.302430 0.290057 2 6 0 -2.287492 2.346703 0.340402 3 6 0 -1.609344 3.575733 0.297075 4 6 0 -2.332194 4.771201 0.238269 5 6 0 -3.740633 4.714735 0.167175 6 6 0 -4.404052 3.493554 0.191214 7 1 0 -4.192818 1.346851 0.325867 8 1 0 -1.724317 1.415850 0.407368 9 1 0 -4.317413 5.635143 0.103849 10 1 0 -5.489928 3.464272 0.138186 11 8 0 0.523321 4.603046 -0.357255 12 8 0 0.740190 6.648889 1.114806 13 16 0 0.078146 6.208416 -0.118160 14 6 0 -0.108236 3.533362 0.324153 15 1 0 0.270571 2.637271 -0.201939 16 1 0 0.276472 3.539799 1.365859 17 6 0 -1.698737 6.116138 0.310329 18 1 0 -2.221442 6.831203 -0.351284 19 1 0 -1.831035 6.528152 1.339852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389837 0.000000 3 C 2.427184 1.404378 0.000000 4 C 2.811147 2.427059 1.398253 0.000000 5 C 2.416305 2.783739 2.420040 1.411362 0.000000 6 C 1.399652 2.411918 2.797919 2.434582 1.389959 7 H 1.087112 2.151786 3.412196 3.898174 3.401808 8 H 2.146561 1.090017 2.165752 3.414160 3.873741 9 H 3.399034 3.871741 3.407659 2.169230 1.088042 10 H 2.159705 3.397860 3.885435 3.418971 2.150473 11 O 4.831533 3.671305 2.455968 2.921796 4.297535 12 O 6.250767 5.317458 3.953894 3.705883 4.971592 13 S 5.432753 4.551851 3.154530 2.828846 4.110422 14 C 3.774020 2.481447 1.501950 2.546686 3.822904 15 H 3.990904 2.631017 2.159585 3.394382 4.532314 16 H 4.278805 3.008147 2.167923 3.097248 4.353671 17 C 4.295719 3.815256 2.542012 1.488394 2.480678 18 H 4.799583 4.538010 3.375369 2.145565 2.656347 19 H 4.728808 4.323398 3.138998 2.133430 2.882745 6 7 8 9 10 6 C 0.000000 7 H 2.161269 0.000000 8 H 3.397728 2.470809 0.000000 9 H 2.145121 4.295843 4.961724 0.000000 10 H 1.087565 2.490219 4.295150 2.467520 0.000000 11 O 5.080432 5.771605 3.974261 4.970970 6.140149 12 O 6.105111 7.284819 5.827432 5.256335 7.064697 13 S 5.249408 6.486378 5.147208 4.438341 6.212849 14 C 4.298056 4.632995 2.665052 4.709903 5.385347 15 H 4.768636 4.676067 2.417169 5.489112 5.829491 16 H 4.825892 5.085779 3.071322 5.204509 5.896122 17 C 3.769730 5.382079 4.701360 2.670478 4.629812 18 H 4.024673 5.867109 5.490787 2.455769 4.717925 19 H 4.141084 5.783776 5.197745 2.916718 4.921266 11 12 13 14 15 11 O 0.000000 12 O 2.529717 0.000000 13 S 1.683021 1.467148 0.000000 14 C 1.416829 3.324374 2.717773 0.000000 15 H 1.988034 4.248228 3.577307 1.106006 0.000000 16 H 2.039743 3.153491 3.059929 1.110491 1.809028 17 C 2.769956 2.622856 1.830146 3.033252 4.030275 18 H 3.535314 3.309671 2.393808 3.974621 4.880728 19 H 3.482700 2.583877 2.423428 3.601173 4.683250 16 17 18 19 16 H 0.000000 17 C 3.413667 0.000000 18 H 4.474539 1.105563 0.000000 19 H 3.656846 1.116771 1.761874 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.174818 0.485170 0.085782 2 6 0 2.042861 1.289169 0.148264 3 6 0 0.759286 0.722702 0.086402 4 6 0 0.611188 -0.664782 -0.003421 5 6 0 1.766720 -1.470867 -0.086589 6 6 0 3.033913 -0.901308 -0.044032 7 1 0 4.164712 0.931703 0.136098 8 1 0 2.157817 2.369271 0.239378 9 1 0 1.668899 -2.550973 -0.173980 10 1 0 3.916167 -1.534160 -0.106657 11 8 0 -1.556927 1.210531 -0.568550 12 8 0 -2.975108 -0.318156 0.863702 13 16 0 -2.175607 -0.341522 -0.366248 14 6 0 -0.409959 1.664484 0.128440 15 1 0 -0.166462 2.618270 -0.375793 16 1 0 -0.725048 1.869500 1.173370 17 6 0 -0.707538 -1.353045 0.047306 18 1 0 -0.721219 -2.223972 -0.633552 19 1 0 -0.856601 -1.783430 1.066975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3671818 0.6856033 0.5615612 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.5357760881 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005156 0.000269 -0.000911 Ang= 0.60 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) = -0.762338675121E-01 A.U. after 17 cycles NFock= 16 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001564050 -0.001623965 0.000294640 2 6 0.000162105 -0.002475508 -0.001327358 3 6 0.003744517 0.000030845 -0.000365287 4 6 -0.001307661 0.004302510 0.000840552 5 6 0.000713512 0.001753409 -0.000071476 6 6 -0.001836134 -0.000060409 -0.000215688 7 1 -0.000696328 -0.000637902 -0.000033065 8 1 0.000526786 0.000089979 0.000020813 9 1 0.000186392 0.000694880 0.000010501 10 1 -0.001024446 -0.000251710 -0.000003843 11 8 -0.003587431 0.004183089 -0.010657234 12 8 -0.002608181 0.001930250 -0.001314152 13 16 0.004440783 -0.004790550 0.004766178 14 6 -0.000583565 0.001114977 0.009322295 15 1 0.003374097 -0.001144378 -0.001681003 16 1 -0.000657908 -0.001565542 0.001517146 17 6 0.000612537 -0.001586464 0.000479370 18 1 -0.000376735 0.001116533 -0.000886528 19 1 0.000481711 -0.001080043 -0.000695862 ------------------------------------------------------------------- Cartesian Forces: Max 0.010657234 RMS 0.002635620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004722708 RMS 0.001375452 Search for a local minimum. Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.71D-03 DEPred=-1.20D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.67D-01 DXNew= 3.0621D+00 1.1003D+00 Trust test= 1.43D+00 RLast= 3.67D-01 DXMaxT set to 1.82D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.01570 0.01838 0.01877 0.02020 Eigenvalues --- 0.02028 0.02122 0.02153 0.02201 0.02288 Eigenvalues --- 0.03027 0.04187 0.05027 0.05523 0.06319 Eigenvalues --- 0.07368 0.08166 0.11483 0.12343 0.13676 Eigenvalues --- 0.14266 0.15977 0.16000 0.16003 0.16029 Eigenvalues --- 0.19436 0.21997 0.22374 0.22686 0.24251 Eigenvalues --- 0.24432 0.33621 0.33656 0.33678 0.33794 Eigenvalues --- 0.34702 0.36302 0.37213 0.37814 0.38926 Eigenvalues --- 0.39705 0.40266 0.41168 0.42935 0.44632 Eigenvalues --- 0.48275 0.48453 0.57934 0.61173 1.02211 Eigenvalues --- 1.06117 RFO step: Lambda=-1.75748622D-03 EMin= 3.51826200D-03 Quartic linear search produced a step of 1.08159. Iteration 1 RMS(Cart)= 0.07137004 RMS(Int)= 0.01240150 Iteration 2 RMS(Cart)= 0.01527178 RMS(Int)= 0.00319694 Iteration 3 RMS(Cart)= 0.00023918 RMS(Int)= 0.00318978 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00318978 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00318978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62641 0.00357 -0.00007 0.00483 0.00516 2.63157 R2 2.64496 0.00242 -0.00152 0.00327 0.00296 2.64792 R3 2.05434 0.00089 -0.00108 0.00147 0.00040 2.05474 R4 2.65389 0.00365 -0.00535 0.00397 -0.00218 2.65171 R5 2.05983 0.00020 -0.00074 0.00002 -0.00071 2.05912 R6 2.64232 0.00331 -0.00476 0.00912 0.00366 2.64598 R7 2.83827 0.00156 0.00096 0.00222 0.00061 2.83889 R8 2.66709 0.00065 -0.00224 0.00060 -0.00203 2.66506 R9 2.81266 -0.00201 0.00823 -0.00158 0.00959 2.82224 R10 2.62664 0.00280 0.00034 0.00372 0.00486 2.63150 R11 2.05610 0.00049 -0.00057 0.00062 0.00005 2.05615 R12 2.05520 0.00103 -0.00125 0.00186 0.00060 2.05580 R13 3.18045 -0.00268 0.01662 -0.00126 0.01430 3.19475 R14 2.67742 0.00472 0.02371 0.01048 0.03041 2.70783 R15 2.77251 -0.00170 -0.00496 -0.00551 -0.01048 2.76203 R16 3.45847 -0.00125 0.00804 0.00647 0.01775 3.47622 R17 2.09005 0.00288 -0.01446 0.00042 -0.01404 2.07601 R18 2.09852 0.00119 0.00428 -0.00205 0.00223 2.10075 R19 2.08921 0.00143 0.00144 0.00211 0.00355 2.09276 R20 2.11039 -0.00110 -0.00229 -0.00577 -0.00806 2.10233 A1 2.08888 -0.00015 -0.00006 0.00050 0.00061 2.08949 A2 2.09662 0.00040 -0.00057 0.00082 0.00016 2.09678 A3 2.09769 -0.00024 0.00064 -0.00132 -0.00077 2.09692 A4 2.10491 0.00020 -0.00163 0.00003 -0.00348 2.10143 A5 2.08413 0.00041 -0.00069 0.00214 0.00238 2.08651 A6 2.09412 -0.00061 0.00233 -0.00215 0.00111 2.09523 A7 2.09426 -0.00117 0.00332 -0.00167 0.00389 2.09815 A8 2.04583 0.00150 0.01388 0.01043 0.03180 2.07763 A9 2.14308 -0.00033 -0.01721 -0.00874 -0.03574 2.10734 A10 2.07580 0.00089 -0.00021 0.00118 0.00068 2.07648 A11 2.15377 -0.00031 0.00153 -0.00068 -0.00333 2.15044 A12 2.05252 -0.00056 -0.00131 -0.00004 0.00307 2.05559 A13 2.10666 0.00044 -0.00103 0.00011 -0.00198 2.10468 A14 2.09220 -0.00077 0.00211 -0.00152 0.00112 2.09332 A15 2.08427 0.00032 -0.00106 0.00143 0.00090 2.08516 A16 2.09501 -0.00020 -0.00006 0.00041 0.00092 2.09593 A17 2.09451 -0.00013 0.00072 -0.00101 -0.00058 2.09393 A18 2.09366 0.00033 -0.00065 0.00061 -0.00033 2.09333 A19 2.13403 -0.00036 -0.03955 -0.02670 -0.08179 2.05224 A20 1.86126 0.00254 -0.03092 0.04944 0.02131 1.88258 A21 1.81520 0.00065 -0.01281 -0.00286 -0.02418 1.79102 A22 1.83019 -0.00137 -0.00528 -0.00503 -0.01200 1.81819 A23 1.99933 -0.00206 -0.03212 -0.02582 -0.07263 1.92669 A24 1.94227 -0.00099 0.01653 0.00289 0.02211 1.96437 A25 1.80313 -0.00238 0.00438 -0.00632 0.00097 1.80411 A26 1.90948 0.00052 0.01030 -0.00100 0.00688 1.91636 A27 2.03469 0.00071 -0.00826 -0.00726 -0.01726 2.01743 A28 1.93291 -0.00021 -0.00914 -0.00114 -0.00906 1.92385 A29 1.90455 -0.00015 0.00045 0.00372 0.00368 1.90822 A30 1.86117 -0.00063 -0.00288 -0.00183 -0.00461 1.85657 A31 1.88836 -0.00011 0.01139 -0.00048 0.01141 1.89977 A32 1.83077 0.00035 0.01107 0.00859 0.01953 1.85030 A33 3.85175 -0.00047 0.02682 0.00189 0.02898 3.88073 A34 3.71262 -0.00186 0.01468 -0.00732 0.00785 3.72047 A35 2.14476 0.00194 -0.01195 0.02712 0.02179 2.16655 A36 1.98435 0.00268 0.03710 0.00721 0.05098 2.03533 D1 0.00338 0.00012 -0.00030 0.00338 0.00315 0.00652 D2 -3.13103 -0.00013 -0.00153 0.00088 -0.00072 -3.13175 D3 -3.13975 0.00013 0.00287 0.00142 0.00440 -3.13535 D4 0.00902 -0.00012 0.00164 -0.00108 0.00054 0.00956 D5 -0.01946 0.00010 0.00303 0.00440 0.00756 -0.01190 D6 3.12748 0.00000 0.00159 0.00179 0.00341 3.13088 D7 3.12367 0.00009 -0.00014 0.00636 0.00631 3.12997 D8 -0.01258 -0.00001 -0.00158 0.00375 0.00215 -0.01043 D9 0.02963 -0.00042 -0.00524 -0.01376 -0.01936 0.01027 D10 -3.11736 -0.00031 -0.01432 -0.01124 -0.02555 3.14028 D11 -3.11919 -0.00017 -0.00402 -0.01123 -0.01547 -3.13466 D12 0.01701 -0.00006 -0.01310 -0.00870 -0.02166 -0.00465 D13 -0.04570 0.00044 0.00797 0.01594 0.02437 -0.02133 D14 3.04433 0.00079 0.00812 0.02683 0.03563 3.07995 D15 3.10160 0.00032 0.01763 0.01321 0.03045 3.13205 D16 -0.09156 0.00067 0.01778 0.02410 0.04171 -0.04985 D17 2.61862 -0.00132 -0.12261 -0.08546 -0.20497 2.41364 D18 -1.54352 0.00062 -0.09687 -0.08980 -0.18760 -1.73112 D19 -0.52853 -0.00122 -0.13201 -0.08284 -0.21106 -0.73960 D20 1.59252 0.00072 -0.10627 -0.08718 -0.19369 1.39883 D21 0.02987 -0.00018 -0.00543 -0.00820 -0.01388 0.01600 D22 -3.12359 -0.00002 -0.00411 -0.00532 -0.00954 -3.13313 D23 -3.06315 -0.00052 -0.00565 -0.01844 -0.02433 -3.08748 D24 0.06658 -0.00036 -0.00434 -0.01555 -0.02000 0.04658 D25 0.37291 0.00027 0.04762 0.00794 0.05492 0.42783 D26 2.50453 -0.00021 0.02953 -0.00101 0.02880 2.53332 D27 -1.77190 0.00002 0.03807 0.01088 0.04940 -1.72251 D28 -2.81960 0.00066 0.04780 0.01872 0.06599 -2.75362 D29 -0.68799 0.00018 0.02971 0.00978 0.03986 -0.64812 D30 1.31877 0.00041 0.03825 0.02166 0.06046 1.37923 D31 0.00273 -0.00006 -0.00015 -0.00198 -0.00216 0.00057 D32 3.13898 0.00004 0.00130 0.00063 0.00199 3.14097 D33 -3.12705 -0.00021 -0.00148 -0.00483 -0.00647 -3.13352 D34 0.00920 -0.00011 -0.00004 -0.00222 -0.00232 0.00688 D35 1.41053 -0.00267 -0.12988 -0.06295 -0.19024 1.22029 D36 -0.51832 -0.00238 -0.10613 -0.07487 -0.17464 -0.69296 D37 0.84481 0.00235 0.17802 0.10971 0.28257 1.12738 D38 2.95190 0.00179 0.13308 0.11643 0.24759 -3.08370 D39 -0.08643 0.00059 -0.00204 0.01552 0.01553 -0.07089 D40 -2.25515 0.00087 0.01841 0.02360 0.04268 -2.21247 D41 2.06676 0.00082 0.00192 0.01483 0.01713 2.08389 D42 -2.03792 -0.00195 0.03936 -0.03589 0.00562 -2.03231 D43 2.07654 -0.00167 0.05981 -0.02782 0.03277 2.10930 D44 0.11527 -0.00172 0.04332 -0.03659 0.00721 0.12248 Item Value Threshold Converged? Maximum Force 0.004723 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.417700 0.001800 NO RMS Displacement 0.081687 0.001200 NO Predicted change in Energy=-1.689824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.679174 2.294653 0.243128 2 6 0 -2.288662 2.335000 0.307065 3 6 0 -1.613415 3.565062 0.312711 4 6 0 -2.334018 4.764699 0.266405 5 6 0 -3.741206 4.713760 0.188019 6 6 0 -4.406463 3.490471 0.176199 7 1 0 -4.198245 1.339231 0.244871 8 1 0 -1.725427 1.403194 0.349712 9 1 0 -4.316323 5.636325 0.143243 10 1 0 -5.492349 3.463532 0.116036 11 8 0 0.424267 4.558636 -0.506342 12 8 0 0.793862 6.565426 1.025496 13 16 0 0.070307 6.180138 -0.184590 14 6 0 -0.112862 3.572880 0.384187 15 1 0 0.303679 2.631077 0.001602 16 1 0 0.263960 3.760836 1.413016 17 6 0 -1.689611 6.109628 0.346086 18 1 0 -2.236238 6.834327 -0.288291 19 1 0 -1.766731 6.493874 1.387273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.426136 1.403225 0.000000 4 C 2.812669 2.430461 1.400193 0.000000 5 C 2.420530 2.789723 2.421270 1.410290 0.000000 6 C 1.401217 2.416055 2.797376 2.434506 1.392531 7 H 1.087323 2.154515 3.411784 3.899953 3.405814 8 H 2.150159 1.089640 2.165084 3.417168 3.879350 9 H 3.403337 3.877755 3.409480 2.168970 1.088066 10 H 2.161026 3.402012 3.885243 3.419167 2.152848 11 O 4.746108 3.600856 2.410432 2.871887 4.225798 12 O 6.233751 5.283427 3.912190 3.688153 4.969596 13 S 5.416506 4.537790 3.149738 2.826242 4.100821 14 C 3.791087 2.504476 1.502275 2.523457 3.808540 15 H 4.004326 2.627013 2.155079 3.402926 4.553396 16 H 4.366536 3.126022 2.184843 3.011967 4.295351 17 C 4.303834 3.822067 2.545925 1.493467 2.486458 18 H 4.793027 4.538847 3.381893 2.144903 2.643597 19 H 4.753941 4.328451 3.123480 2.137337 2.916431 6 7 8 9 10 6 C 0.000000 7 H 2.162385 0.000000 8 H 3.402174 2.475865 0.000000 9 H 2.147998 4.299917 4.967370 0.000000 10 H 1.087885 2.490775 4.299917 2.470791 0.000000 11 O 4.994276 5.683001 3.912905 4.904749 6.049211 12 O 6.100823 7.269362 5.783783 5.268357 7.068615 13 S 5.235069 6.468335 5.131212 4.432350 6.197859 14 C 4.299426 4.658213 2.703533 4.688810 5.387276 15 H 4.791083 4.689921 2.397112 5.513255 5.856621 16 H 4.838974 5.209607 3.262936 5.109674 5.908099 17 C 3.777582 5.390749 4.706572 2.676710 4.638487 18 H 4.013352 5.859165 5.492283 2.438890 4.704041 19 H 4.177956 5.812718 5.195504 2.963683 4.967821 11 12 13 14 15 11 O 0.000000 12 O 2.551536 0.000000 13 S 1.690586 1.461605 0.000000 14 C 1.432921 3.191984 2.674856 0.000000 15 H 1.997005 4.094843 3.561596 1.098576 0.000000 16 H 2.084735 2.880399 2.905662 1.111671 1.808320 17 C 2.756935 2.614764 1.839538 2.987085 4.023952 18 H 3.507792 3.313586 2.399764 3.949429 4.919606 19 H 3.483016 2.587014 2.438010 3.503380 4.596507 16 17 18 19 16 H 0.000000 17 C 3.235986 0.000000 18 H 4.311819 1.107440 0.000000 19 H 3.404977 1.112503 1.773094 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.165812 0.502071 0.039442 2 6 0 2.029603 1.302091 0.130191 3 6 0 0.751321 0.723286 0.125658 4 6 0 0.607615 -0.667001 0.042060 5 6 0 1.763457 -1.468161 -0.063261 6 6 0 3.029657 -0.888612 -0.064831 7 1 0 4.154387 0.954724 0.049196 8 1 0 2.138444 2.383909 0.201872 9 1 0 1.669657 -2.549657 -0.137129 10 1 0 3.914164 -1.516742 -0.146016 11 8 0 -1.478471 1.173261 -0.671673 12 8 0 -2.971704 -0.251606 0.828442 13 16 0 -2.167011 -0.344506 -0.388162 14 6 0 -0.453357 1.615117 0.226752 15 1 0 -0.223037 2.628532 -0.129358 16 1 0 -0.863068 1.662790 1.259068 17 6 0 -0.714608 -1.358180 0.108718 18 1 0 -0.715036 -2.248289 -0.550167 19 1 0 -0.878951 -1.740088 1.140610 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3883957 0.6897046 0.5683456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1675097878 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003390 0.001722 -0.000404 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779752447552E-01 A.U. after 18 cycles NFock= 17 Conv=0.23D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000956430 0.000313291 0.000024530 2 6 -0.000599503 -0.001183534 -0.000872772 3 6 0.002449150 0.000648451 0.003344689 4 6 -0.002296191 0.006318448 0.000888984 5 6 0.000350055 0.000057440 -0.000608162 6 6 0.000150549 -0.000472272 -0.000174254 7 1 -0.000455329 -0.000383166 -0.000127938 8 1 0.000455083 0.000148021 0.000057529 9 1 0.000148115 0.000438597 0.000066665 10 1 -0.000671572 -0.000198559 0.000128375 11 8 -0.003391121 0.002134583 0.001518312 12 8 0.001658667 0.002134113 0.003420292 13 16 -0.001666417 -0.005257745 -0.002493396 14 6 -0.000967701 0.003771425 0.000356371 15 1 0.005356717 -0.003710653 -0.001480574 16 1 -0.000752142 -0.000383698 -0.001514693 17 6 0.000202611 -0.005166412 -0.002886007 18 1 0.000282013 0.001072352 0.000825624 19 1 0.000703446 -0.000280682 -0.000473573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006318448 RMS 0.002068778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005727812 RMS 0.001238226 Search for a local minimum. Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.74D-03 DEPred=-1.69D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.46D-01 DXNew= 3.0621D+00 1.9377D+00 Trust test= 1.03D+00 RLast= 6.46D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00512 0.01602 0.01879 0.01884 0.02019 Eigenvalues --- 0.02039 0.02122 0.02153 0.02201 0.02289 Eigenvalues --- 0.03088 0.04103 0.05081 0.05535 0.06368 Eigenvalues --- 0.07632 0.08212 0.11470 0.11982 0.13574 Eigenvalues --- 0.13681 0.15922 0.15999 0.16003 0.16014 Eigenvalues --- 0.18582 0.21635 0.21994 0.22632 0.24106 Eigenvalues --- 0.24474 0.33553 0.33647 0.33677 0.33750 Eigenvalues --- 0.34238 0.36528 0.37188 0.37789 0.38787 Eigenvalues --- 0.39503 0.40259 0.41333 0.43776 0.44513 Eigenvalues --- 0.48446 0.48748 0.55650 0.61258 1.02148 Eigenvalues --- 1.07046 RFO step: Lambda=-5.27028079D-04 EMin= 5.12396176D-03 Quartic linear search produced a step of 0.01175. Iteration 1 RMS(Cart)= 0.01152547 RMS(Int)= 0.00013829 Iteration 2 RMS(Cart)= 0.00015167 RMS(Int)= 0.00003982 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 0.00158 0.00006 0.00166 0.00173 2.63329 R2 2.64792 0.00022 0.00003 -0.00098 -0.00094 2.64698 R3 2.05474 0.00055 0.00000 0.00121 0.00121 2.05596 R4 2.65171 0.00166 -0.00003 0.00137 0.00134 2.65305 R5 2.05912 0.00011 -0.00001 -0.00032 -0.00033 2.05879 R6 2.64598 0.00302 0.00004 0.00570 0.00575 2.65173 R7 2.83889 0.00187 0.00001 -0.00007 -0.00009 2.83880 R8 2.66506 -0.00010 -0.00002 -0.00169 -0.00171 2.66335 R9 2.82224 -0.00398 0.00011 -0.00688 -0.00673 2.81551 R10 2.63150 0.00090 0.00006 0.00076 0.00081 2.63231 R11 2.05615 0.00029 0.00000 0.00058 0.00058 2.05672 R12 2.05580 0.00067 0.00001 0.00158 0.00159 2.05739 R13 3.19475 -0.00370 0.00017 -0.00437 -0.00423 3.19052 R14 2.70783 -0.00216 0.00036 0.00318 0.00350 2.71133 R15 2.76203 0.00422 -0.00012 0.00270 0.00257 2.76460 R16 3.47622 -0.00203 0.00021 -0.00624 -0.00600 3.47022 R17 2.07601 0.00573 -0.00017 0.01265 0.01249 2.08850 R18 2.10075 -0.00172 0.00003 -0.00222 -0.00219 2.09856 R19 2.09276 0.00009 0.00004 0.00121 0.00126 2.09401 R20 2.10233 -0.00059 -0.00009 -0.00133 -0.00142 2.10090 A1 2.08949 0.00023 0.00001 0.00065 0.00065 2.09014 A2 2.09678 0.00012 0.00000 0.00108 0.00108 2.09787 A3 2.09692 -0.00034 -0.00001 -0.00173 -0.00174 2.09518 A4 2.10143 0.00016 -0.00004 0.00128 0.00123 2.10266 A5 2.08651 0.00040 0.00003 0.00278 0.00281 2.08932 A6 2.09523 -0.00056 0.00001 -0.00406 -0.00404 2.09120 A7 2.09815 -0.00121 0.00005 -0.00364 -0.00364 2.09452 A8 2.07763 0.00096 0.00037 0.00351 0.00387 2.08150 A9 2.10734 0.00026 -0.00042 0.00035 -0.00022 2.10712 A10 2.07648 0.00056 0.00001 0.00186 0.00186 2.07834 A11 2.15044 -0.00147 -0.00004 -0.00426 -0.00432 2.14612 A12 2.05559 0.00093 0.00004 0.00266 0.00271 2.05830 A13 2.10468 0.00013 -0.00002 0.00027 0.00024 2.10492 A14 2.09332 -0.00043 0.00001 -0.00231 -0.00229 2.09103 A15 2.08516 0.00031 0.00001 0.00204 0.00206 2.08722 A16 2.09593 0.00015 0.00001 -0.00021 -0.00020 2.09572 A17 2.09393 -0.00026 -0.00001 -0.00115 -0.00116 2.09277 A18 2.09333 0.00012 0.00000 0.00136 0.00136 2.09469 A19 2.05224 0.00101 -0.00096 0.00086 -0.00031 2.05193 A20 1.88258 0.00052 0.00025 0.00345 0.00369 1.88627 A21 1.79102 0.00031 -0.00028 -0.00519 -0.00558 1.78544 A22 1.81819 -0.00004 -0.00014 -0.00683 -0.00698 1.81121 A23 1.92669 -0.00097 -0.00085 -0.00871 -0.00966 1.91703 A24 1.96437 -0.00136 0.00026 -0.00445 -0.00413 1.96024 A25 1.80411 -0.00101 0.00001 -0.00876 -0.00870 1.79541 A26 1.91636 -0.00018 0.00008 -0.01227 -0.01222 1.90414 A27 2.01743 0.00130 -0.00020 0.00495 0.00473 2.02216 A28 1.92385 0.00023 -0.00011 0.00579 0.00568 1.92953 A29 1.90822 0.00005 0.00004 -0.00344 -0.00339 1.90484 A30 1.85657 -0.00046 -0.00005 -0.00160 -0.00168 1.85489 A31 1.89977 -0.00110 0.00013 -0.00428 -0.00415 1.89562 A32 1.85030 -0.00015 0.00023 -0.00198 -0.00175 1.84855 A33 3.88073 -0.00155 0.00034 -0.01673 -0.01635 3.86438 A34 3.72047 -0.00119 0.00009 -0.02103 -0.02092 3.69955 A35 2.16655 0.00287 0.00026 0.02475 0.02510 2.19165 A36 2.03533 -0.00004 0.00060 -0.00415 -0.00343 2.03190 D1 0.00652 0.00013 0.00004 0.00323 0.00329 0.00981 D2 -3.13175 0.00009 -0.00001 0.00187 0.00188 -3.12988 D3 -3.13535 0.00005 0.00005 0.00124 0.00130 -3.13405 D4 0.00956 0.00000 0.00001 -0.00013 -0.00011 0.00944 D5 -0.01190 0.00008 0.00009 0.00438 0.00447 -0.00743 D6 3.13088 0.00002 0.00004 0.00280 0.00283 3.13372 D7 3.12997 0.00017 0.00007 0.00637 0.00646 3.13643 D8 -0.01043 0.00010 0.00003 0.00479 0.00482 -0.00561 D9 0.01027 -0.00032 -0.00023 -0.01224 -0.01246 -0.00219 D10 3.14028 0.00038 -0.00030 0.00980 0.00951 -3.13339 D11 -3.13466 -0.00027 -0.00018 -0.01086 -0.01103 3.13750 D12 -0.00465 0.00043 -0.00025 0.01118 0.01094 0.00629 D13 -0.02133 0.00027 0.00029 0.01335 0.01362 -0.00771 D14 3.07995 0.00072 0.00042 0.02139 0.02178 3.10174 D15 3.13205 -0.00045 0.00036 -0.00908 -0.00870 3.12334 D16 -0.04985 0.00000 0.00049 -0.00105 -0.00054 -0.05040 D17 2.41364 0.00050 -0.00241 -0.02448 -0.02686 2.38678 D18 -1.73112 -0.00053 -0.00220 -0.02736 -0.02959 -1.76071 D19 -0.73960 0.00120 -0.00248 -0.00235 -0.00475 -0.74435 D20 1.39883 0.00016 -0.00228 -0.00523 -0.00748 1.39135 D21 0.01600 -0.00003 -0.00016 -0.00573 -0.00589 0.01010 D22 -3.13313 0.00000 -0.00011 -0.00436 -0.00447 -3.13760 D23 -3.08748 -0.00040 -0.00029 -0.01317 -0.01348 -3.10096 D24 0.04658 -0.00037 -0.00024 -0.01180 -0.01205 0.03453 D25 0.42783 -0.00053 0.00065 0.00375 0.00437 0.43220 D26 2.53332 -0.00003 0.00034 0.00965 0.01000 2.54332 D27 -1.72251 -0.00005 0.00058 0.00857 0.00914 -1.71336 D28 -2.75362 -0.00009 0.00078 0.01168 0.01242 -2.74119 D29 -0.64812 0.00041 0.00047 0.01758 0.01805 -0.63007 D30 1.37923 0.00038 0.00071 0.01650 0.01720 1.39643 D31 0.00057 -0.00014 -0.00003 -0.00310 -0.00314 -0.00257 D32 3.14097 -0.00007 0.00002 -0.00152 -0.00150 3.13947 D33 -3.13352 -0.00016 -0.00008 -0.00445 -0.00454 -3.13807 D34 0.00688 -0.00010 -0.00003 -0.00287 -0.00290 0.00397 D35 1.22029 -0.00080 -0.00224 -0.02120 -0.02343 1.19686 D36 -0.69296 -0.00107 -0.00205 -0.01266 -0.01463 -0.70759 D37 1.12738 -0.00045 0.00332 0.01246 0.01573 1.14311 D38 -3.08370 0.00210 0.00291 0.03684 0.03977 -3.04393 D39 -0.07089 0.00002 0.00018 0.00156 0.00174 -0.06915 D40 -2.21247 -0.00078 0.00050 -0.00795 -0.00744 -2.21991 D41 2.08389 0.00015 0.00020 -0.00283 -0.00264 2.08125 D42 -2.03231 -0.00064 0.00007 0.00206 0.00213 -2.03018 D43 2.10930 -0.00144 0.00039 -0.00744 -0.00706 2.10225 D44 0.12248 -0.00051 0.00008 -0.00233 -0.00225 0.12023 Item Value Threshold Converged? Maximum Force 0.005728 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.058963 0.001800 NO RMS Displacement 0.011527 0.001200 NO Predicted change in Energy=-2.677822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.682306 2.295664 0.236230 2 6 0 -2.291102 2.334203 0.305860 3 6 0 -1.613073 3.563366 0.327465 4 6 0 -2.336312 4.764768 0.276163 5 6 0 -3.742399 4.714873 0.193748 6 6 0 -4.408729 3.491758 0.175536 7 1 0 -4.203526 1.340725 0.226823 8 1 0 -1.726297 1.403277 0.341966 9 1 0 -4.314895 5.639452 0.149551 10 1 0 -5.495350 3.464378 0.113654 11 8 0 0.407960 4.553464 -0.517089 12 8 0 0.788609 6.562564 1.013316 13 16 0 0.064662 6.175371 -0.197573 14 6 0 -0.112269 3.573039 0.392144 15 1 0 0.334880 2.632483 0.022220 16 1 0 0.264287 3.775953 1.416968 17 6 0 -1.688340 6.104632 0.344834 18 1 0 -2.237236 6.834839 -0.282388 19 1 0 -1.753213 6.487941 1.386397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393479 0.000000 3 C 2.428398 1.403934 0.000000 4 C 2.812431 2.431166 1.403237 0.000000 5 C 2.420328 2.790416 2.424433 1.409383 0.000000 6 C 1.400719 2.416871 2.800697 2.434254 1.392961 7 H 1.087965 2.156528 3.414778 3.900383 3.405673 8 H 2.152558 1.089464 2.163103 3.417026 3.879859 9 H 3.404203 3.878768 3.411983 2.167001 1.088371 10 H 2.160566 3.403153 3.889420 3.420079 2.154761 11 O 4.732381 3.589888 2.403776 2.864425 4.213884 12 O 6.228915 5.278650 3.903032 3.679755 4.961419 13 S 5.411107 4.534053 3.148496 2.824696 4.096327 14 C 3.794886 2.507882 1.502228 2.525873 3.810641 15 H 4.036959 2.658045 2.180422 3.427301 4.581481 16 H 4.377328 3.137390 2.180984 3.007043 4.293177 17 C 4.300690 3.818504 2.542440 1.489906 2.484635 18 H 4.791795 4.539235 3.385858 2.146390 2.643194 19 H 4.755993 4.325555 3.113537 2.131185 2.919425 6 7 8 9 10 6 C 0.000000 7 H 2.161407 0.000000 8 H 3.403659 2.480692 0.000000 9 H 2.149900 4.300864 4.968203 0.000000 10 H 1.088726 2.488277 4.301863 2.475017 0.000000 11 O 4.980707 5.669294 3.900860 4.891742 6.035977 12 O 6.094592 7.266883 5.778729 5.257755 7.063731 13 S 5.229935 6.463075 5.125575 4.425859 6.193552 14 C 4.302685 4.663576 2.704713 4.689454 5.391375 15 H 4.823245 4.723096 2.421082 5.538816 5.889991 16 H 4.843450 5.225719 3.278361 5.103713 5.913470 17 C 3.775751 5.388404 4.701509 2.674569 4.638719 18 H 4.012639 5.857549 5.491151 2.435609 4.704483 19 H 4.182710 5.817429 5.190893 2.968491 4.976485 11 12 13 14 15 11 O 0.000000 12 O 2.554117 0.000000 13 S 1.688351 1.462966 0.000000 14 C 1.434774 3.183503 2.674173 0.000000 15 H 1.996587 4.078440 3.559969 1.105185 0.000000 16 H 2.089435 2.864097 2.898931 1.110510 1.804946 17 C 2.746545 2.606117 1.836362 2.982482 4.031540 18 H 3.500974 3.302835 2.396002 3.950925 4.936432 19 H 3.469312 2.570140 2.431322 3.489683 4.591913 16 17 18 19 16 H 0.000000 17 C 3.222572 0.000000 18 H 4.301420 1.108105 0.000000 19 H 3.380255 1.111750 1.771852 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.164006 0.501272 0.028949 2 6 0 2.028232 1.302635 0.127022 3 6 0 0.748570 0.725318 0.141149 4 6 0 0.606248 -0.667930 0.053525 5 6 0 1.760661 -1.468790 -0.057440 6 6 0 3.027357 -0.889388 -0.068037 7 1 0 4.153790 0.952917 0.025466 8 1 0 2.134978 2.384946 0.191367 9 1 0 1.663827 -2.550419 -0.129922 10 1 0 3.912791 -1.517282 -0.152180 11 8 0 -1.467571 1.167493 -0.678203 12 8 0 -2.967813 -0.252247 0.824171 13 16 0 -2.163826 -0.344237 -0.394604 14 6 0 -0.457609 1.615610 0.237079 15 1 0 -0.253465 2.645920 -0.106750 16 1 0 -0.874264 1.651706 1.265830 17 6 0 -0.715480 -1.353074 0.112117 18 1 0 -0.718210 -2.249518 -0.539248 19 1 0 -0.887059 -1.726370 1.145170 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3878005 0.6911292 0.5696643 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2726636854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000259 0.000204 -0.000026 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.783231262310E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000436895 0.000070128 0.000048235 2 6 -0.000002271 -0.000131215 -0.000179756 3 6 0.001045317 -0.000471581 0.000997740 4 6 -0.001022183 0.002739849 0.000234722 5 6 0.000150257 -0.000004659 -0.000455909 6 6 -0.000068911 -0.000398538 -0.000139043 7 1 -0.000083045 -0.000187224 -0.000074053 8 1 0.000164057 -0.000057938 0.000087839 9 1 -0.000009381 0.000163879 0.000046212 10 1 -0.000226771 -0.000007158 0.000102361 11 8 -0.002388851 0.001441934 0.002129898 12 8 0.001898608 0.001897800 0.002578403 13 16 -0.000811124 -0.005018054 -0.001826366 14 6 0.000316630 0.002748871 -0.000739715 15 1 0.001563260 -0.001298926 -0.000573272 16 1 -0.000313774 0.000137172 -0.001087867 17 6 -0.000287730 -0.002591736 -0.002366130 18 1 0.000004775 0.000675351 0.000872078 19 1 0.000508031 0.000292046 0.000344624 ------------------------------------------------------------------- Cartesian Forces: Max 0.005018054 RMS 0.001291995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003575931 RMS 0.000711556 Search for a local minimum. Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 22 DE= -3.48D-04 DEPred=-2.68D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.71D-02 DXNew= 3.2588D+00 2.9119D-01 Trust test= 1.30D+00 RLast= 9.71D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00548 0.01600 0.01773 0.01891 0.02016 Eigenvalues --- 0.02036 0.02123 0.02153 0.02200 0.02287 Eigenvalues --- 0.03047 0.04114 0.05158 0.05517 0.06197 Eigenvalues --- 0.07115 0.08144 0.11049 0.12457 0.13305 Eigenvalues --- 0.13751 0.15868 0.16002 0.16004 0.16009 Eigenvalues --- 0.18595 0.21753 0.22000 0.22527 0.23661 Eigenvalues --- 0.24470 0.32948 0.33636 0.33677 0.33692 Eigenvalues --- 0.33994 0.35410 0.37301 0.37774 0.38807 Eigenvalues --- 0.39564 0.40093 0.40699 0.42567 0.44473 Eigenvalues --- 0.47533 0.48481 0.53464 0.60516 1.02147 Eigenvalues --- 1.02634 RFO step: Lambda=-1.56049120D-04 EMin= 5.48108344D-03 Quartic linear search produced a step of 0.46783. Iteration 1 RMS(Cart)= 0.00718103 RMS(Int)= 0.00006766 Iteration 2 RMS(Cart)= 0.00005939 RMS(Int)= 0.00001808 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63329 0.00059 0.00081 0.00055 0.00136 2.63465 R2 2.64698 0.00015 -0.00044 -0.00028 -0.00073 2.64625 R3 2.05596 0.00020 0.00057 0.00044 0.00100 2.05696 R4 2.65305 0.00036 0.00063 -0.00045 0.00018 2.65324 R5 2.05879 0.00014 -0.00016 0.00030 0.00014 2.05893 R6 2.65173 0.00117 0.00269 0.00240 0.00511 2.65684 R7 2.83880 0.00037 -0.00004 0.00051 0.00047 2.83927 R8 2.66335 0.00012 -0.00080 -0.00013 -0.00093 2.66242 R9 2.81551 -0.00141 -0.00315 -0.00223 -0.00537 2.81014 R10 2.63231 0.00058 0.00038 0.00103 0.00141 2.63372 R11 2.05672 0.00014 0.00027 0.00040 0.00067 2.05740 R12 2.05739 0.00022 0.00074 0.00048 0.00122 2.05862 R13 3.19052 -0.00332 -0.00198 -0.00716 -0.00914 3.18138 R14 2.71133 -0.00274 0.00164 -0.00611 -0.00448 2.70685 R15 2.76460 0.00358 0.00120 0.00287 0.00408 2.76868 R16 3.47022 -0.00043 -0.00281 0.00284 0.00003 3.47025 R17 2.08850 0.00193 0.00584 0.00406 0.00990 2.09840 R18 2.09856 -0.00109 -0.00103 -0.00152 -0.00255 2.09601 R19 2.09401 -0.00005 0.00059 0.00010 0.00069 2.09470 R20 2.10090 0.00039 -0.00067 0.00220 0.00153 2.10244 A1 2.09014 0.00005 0.00031 -0.00026 0.00004 2.09018 A2 2.09787 -0.00004 0.00051 -0.00020 0.00031 2.09818 A3 2.09518 -0.00001 -0.00081 0.00045 -0.00036 2.09482 A4 2.10266 0.00007 0.00058 0.00088 0.00147 2.10413 A5 2.08932 0.00008 0.00132 0.00019 0.00150 2.09082 A6 2.09120 -0.00015 -0.00189 -0.00107 -0.00297 2.08823 A7 2.09452 -0.00024 -0.00170 -0.00049 -0.00224 2.09228 A8 2.08150 0.00032 0.00181 -0.00059 0.00114 2.08264 A9 2.10712 -0.00008 -0.00010 0.00105 0.00089 2.10801 A10 2.07834 0.00006 0.00087 -0.00063 0.00023 2.07857 A11 2.14612 -0.00104 -0.00202 -0.00252 -0.00453 2.14158 A12 2.05830 0.00098 0.00127 0.00321 0.00444 2.06275 A13 2.10492 0.00000 0.00011 0.00064 0.00076 2.10568 A14 2.09103 -0.00008 -0.00107 -0.00101 -0.00209 2.08894 A15 2.08722 0.00008 0.00096 0.00035 0.00131 2.08853 A16 2.09572 0.00006 -0.00010 -0.00017 -0.00028 2.09544 A17 2.09277 -0.00003 -0.00054 0.00017 -0.00036 2.09241 A18 2.09469 -0.00002 0.00064 0.00000 0.00064 2.09533 A19 2.05193 0.00053 -0.00015 0.00555 0.00537 2.05730 A20 1.88627 0.00043 0.00173 0.01859 0.02029 1.90656 A21 1.78544 0.00015 -0.00261 -0.00144 -0.00406 1.78138 A22 1.81121 0.00068 -0.00327 0.00548 0.00220 1.81341 A23 1.91703 0.00011 -0.00452 0.00411 -0.00038 1.91665 A24 1.96024 -0.00030 -0.00193 -0.00080 -0.00272 1.95752 A25 1.79541 -0.00026 -0.00407 0.00161 -0.00246 1.79295 A26 1.90414 0.00013 -0.00572 0.00139 -0.00433 1.89981 A27 2.02216 0.00036 0.00221 0.00260 0.00481 2.02697 A28 1.92953 0.00015 0.00266 0.00377 0.00639 1.93592 A29 1.90484 0.00037 -0.00158 0.00333 0.00176 1.90660 A30 1.85489 0.00014 -0.00078 0.00156 0.00071 1.85560 A31 1.89562 -0.00081 -0.00194 -0.00727 -0.00922 1.88640 A32 1.84855 -0.00030 -0.00082 -0.00491 -0.00574 1.84281 A33 3.86438 -0.00017 -0.00765 0.00058 -0.00705 3.85733 A34 3.69955 -0.00013 -0.00979 0.00299 -0.00679 3.69276 A35 2.19165 0.00062 0.01174 -0.00698 0.00478 2.19643 A36 2.03190 -0.00036 -0.00160 0.00106 -0.00051 2.03139 D1 0.00981 0.00005 0.00154 0.00044 0.00199 0.01180 D2 -3.12988 0.00006 0.00088 -0.00044 0.00045 -3.12943 D3 -3.13405 -0.00001 0.00061 -0.00050 0.00012 -3.13394 D4 0.00944 0.00000 -0.00005 -0.00137 -0.00142 0.00802 D5 -0.00743 -0.00001 0.00209 -0.00142 0.00067 -0.00676 D6 3.13372 0.00002 0.00133 0.00198 0.00330 3.13702 D7 3.13643 0.00004 0.00302 -0.00049 0.00254 3.13897 D8 -0.00561 0.00008 0.00226 0.00291 0.00517 -0.00044 D9 -0.00219 -0.00002 -0.00583 0.00250 -0.00332 -0.00551 D10 -3.13339 0.00024 0.00445 0.00591 0.01035 -3.12304 D11 3.13750 -0.00003 -0.00516 0.00337 -0.00178 3.13572 D12 0.00629 0.00023 0.00512 0.00678 0.01190 0.01819 D13 -0.00771 -0.00004 0.00637 -0.00438 0.00198 -0.00572 D14 3.10174 0.00011 0.01019 -0.00206 0.00810 3.10983 D15 3.12334 -0.00030 -0.00407 -0.00784 -0.01189 3.11145 D16 -0.05040 -0.00015 -0.00025 -0.00553 -0.00578 -0.05618 D17 2.38678 0.00020 -0.01257 0.00767 -0.00490 2.38188 D18 -1.76071 -0.00025 -0.01384 0.00969 -0.00417 -1.76488 D19 -0.74435 0.00046 -0.00222 0.01111 0.00892 -0.73542 D20 1.39135 0.00001 -0.00350 0.01313 0.00965 1.40099 D21 0.01010 0.00008 -0.00276 0.00341 0.00066 0.01076 D22 -3.13760 0.00001 -0.00209 0.00024 -0.00184 -3.13944 D23 -3.10096 -0.00003 -0.00631 0.00132 -0.00502 -3.10598 D24 0.03453 -0.00010 -0.00564 -0.00185 -0.00752 0.02701 D25 0.43220 -0.00043 0.00204 -0.00097 0.00106 0.43326 D26 2.54332 0.00014 0.00468 0.00597 0.01067 2.55400 D27 -1.71336 0.00008 0.00428 0.00413 0.00841 -1.70496 D28 -2.74119 -0.00030 0.00581 0.00126 0.00705 -2.73414 D29 -0.63007 0.00027 0.00845 0.00820 0.01666 -0.61341 D30 1.39643 0.00021 0.00805 0.00636 0.01439 1.41082 D31 -0.00257 -0.00005 -0.00147 -0.00052 -0.00199 -0.00456 D32 3.13947 -0.00009 -0.00070 -0.00393 -0.00463 3.13484 D33 -3.13807 0.00002 -0.00212 0.00265 0.00052 -3.13755 D34 0.00397 -0.00002 -0.00136 -0.00076 -0.00212 0.00185 D35 1.19686 0.00023 -0.01096 0.01430 0.00334 1.20021 D36 -0.70759 -0.00073 -0.00684 0.00245 -0.00439 -0.71197 D37 1.14311 0.00032 0.00736 -0.00743 -0.00007 1.14305 D38 -3.04393 0.00088 0.01861 -0.01127 0.00736 -3.03657 D39 -0.06915 0.00015 0.00082 0.00051 0.00132 -0.06783 D40 -2.21991 -0.00039 -0.00348 -0.00731 -0.01078 -2.23070 D41 2.08125 0.00026 -0.00124 0.00097 -0.00028 2.08097 D42 -2.03018 -0.00059 0.00100 -0.02096 -0.01996 -2.05014 D43 2.10225 -0.00114 -0.00330 -0.02877 -0.03207 2.07017 D44 0.12023 -0.00048 -0.00105 -0.02050 -0.02157 0.09866 Item Value Threshold Converged? Maximum Force 0.003576 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.048111 0.001800 NO RMS Displacement 0.007180 0.001200 NO Predicted change in Energy=-1.173214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685020 2.294942 0.234496 2 6 0 -2.293360 2.333603 0.309161 3 6 0 -1.613810 3.561929 0.336226 4 6 0 -2.339194 4.765028 0.281082 5 6 0 -3.744354 4.714287 0.192070 6 6 0 -4.411189 3.490632 0.171727 7 1 0 -4.206568 1.339625 0.221035 8 1 0 -1.727143 1.403499 0.346540 9 1 0 -4.315561 5.640029 0.146766 10 1 0 -5.498399 3.462767 0.109027 11 8 0 0.401593 4.552399 -0.515526 12 8 0 0.790395 6.588023 1.004766 13 16 0 0.065466 6.171223 -0.198289 14 6 0 -0.112426 3.571224 0.392690 15 1 0 0.342409 2.629728 0.018854 16 1 0 0.266495 3.770692 1.415857 17 6 0 -1.687191 6.099995 0.345221 18 1 0 -2.235425 6.838371 -0.273604 19 1 0 -1.741368 6.484753 1.387727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394197 0.000000 3 C 2.430126 1.404032 0.000000 4 C 2.813314 2.432019 1.405941 0.000000 5 C 2.420444 2.790474 2.426505 1.408890 0.000000 6 C 1.400333 2.417188 2.803118 2.434996 1.393705 7 H 1.088496 2.157804 3.416766 3.901803 3.406291 8 H 2.154184 1.089538 2.161428 3.417421 3.879989 9 H 3.405126 3.879190 3.413774 2.165570 1.088728 10 H 2.160533 3.404018 3.892490 3.421412 2.156356 11 O 4.728536 3.586913 2.401742 2.862117 4.209011 12 O 6.249256 5.300331 3.922295 3.693421 4.973461 13 S 5.411007 4.533089 3.148665 2.826583 4.097532 14 C 3.797018 2.509015 1.502475 2.529056 3.812839 15 H 4.047069 2.668192 2.190095 3.437915 4.590971 16 H 4.380403 3.137334 2.178242 3.010986 4.298248 17 C 4.299070 3.815029 2.539143 1.487064 2.485067 18 H 4.796064 4.542676 3.390187 2.148766 2.646781 19 H 4.760487 4.324355 3.108830 2.130613 2.928497 6 7 8 9 10 6 C 0.000000 7 H 2.161280 0.000000 8 H 3.404524 2.483420 0.000000 9 H 2.151668 4.302426 4.968702 0.000000 10 H 1.089373 2.487791 4.303414 2.478104 0.000000 11 O 4.976197 5.665650 3.897468 4.886012 6.032187 12 O 6.110995 7.289002 5.800910 5.263615 7.079443 13 S 5.230958 6.463006 5.122645 4.426582 6.195706 14 C 4.305193 4.665993 2.703419 4.691138 5.394528 15 H 4.833344 4.732698 2.427769 5.547518 5.900603 16 H 4.848404 5.229338 3.274392 5.108840 5.919175 17 C 3.776114 5.387374 4.696666 2.675683 4.640696 18 H 4.017415 5.862275 5.493702 2.437150 4.710425 19 H 4.191820 5.823291 5.186851 2.979934 4.988261 11 12 13 14 15 11 O 0.000000 12 O 2.570257 0.000000 13 S 1.683512 1.465123 0.000000 14 C 1.432403 3.207928 2.672246 0.000000 15 H 1.996429 4.103756 3.558937 1.110424 0.000000 16 H 2.087956 2.894965 2.899729 1.109162 1.805320 17 C 2.738423 2.609906 1.836378 2.979400 4.033428 18 H 3.498294 3.294312 2.396843 3.952888 4.944030 19 H 3.456681 2.562645 2.424541 3.483132 4.590986 16 17 18 19 16 H 0.000000 17 C 3.223167 0.000000 18 H 4.304014 1.108469 0.000000 19 H 3.376157 1.112561 1.768942 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166885 0.497271 0.027389 2 6 0 2.031727 1.300111 0.130585 3 6 0 0.750649 0.725862 0.150121 4 6 0 0.607222 -0.669734 0.058403 5 6 0 1.760341 -1.470642 -0.059203 6 6 0 3.028490 -0.892669 -0.071836 7 1 0 4.157709 0.947867 0.019926 8 1 0 2.138237 2.382435 0.196355 9 1 0 1.660393 -2.552264 -0.132922 10 1 0 3.913881 -1.521626 -0.156865 11 8 0 -1.460681 1.167481 -0.676533 12 8 0 -2.985275 -0.266562 0.815228 13 16 0 -2.162762 -0.336564 -0.395209 14 6 0 -0.454682 1.618551 0.237949 15 1 0 -0.254820 2.654114 -0.109478 16 1 0 -0.871138 1.659267 1.265153 17 6 0 -0.715687 -1.346743 0.112529 18 1 0 -0.724935 -2.249457 -0.530686 19 1 0 -0.897174 -1.714710 1.146673 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3907244 0.6896712 0.5685880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1513531900 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000906 0.000392 0.000447 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.784509180369E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126483 0.000018292 -0.000017649 2 6 0.000326030 0.000299289 0.000217954 3 6 -0.000337403 -0.000171578 -0.000399506 4 6 0.000037794 -0.000115774 -0.000379638 5 6 0.000138267 0.000003410 -0.000051552 6 6 -0.000006673 -0.000123710 0.000105704 7 1 0.000146141 0.000032818 -0.000014208 8 1 -0.000091973 -0.000170591 0.000032010 9 1 -0.000086868 -0.000103110 -0.000055246 10 1 0.000145688 0.000113807 -0.000042488 11 8 -0.000848977 0.001511666 0.001766547 12 8 0.000444787 0.000127587 0.000825042 13 16 -0.000193728 -0.002410589 -0.001878930 14 6 0.000270717 0.000140473 -0.000310742 15 1 -0.000245973 0.000535877 0.000142604 16 1 0.000040060 0.000252828 -0.000494213 17 6 0.000357610 -0.000229554 -0.000549729 18 1 0.000036985 0.000156404 0.000633744 19 1 -0.000006004 0.000132455 0.000470297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410589 RMS 0.000581969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002377268 RMS 0.000333798 Search for a local minimum. Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 DE= -1.28D-04 DEPred=-1.17D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 3.2588D+00 2.0916D-01 Trust test= 1.09D+00 RLast= 6.97D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00535 0.01504 0.01872 0.01933 0.02015 Eigenvalues --- 0.02058 0.02125 0.02153 0.02200 0.02296 Eigenvalues --- 0.02765 0.04031 0.05162 0.05576 0.06418 Eigenvalues --- 0.07176 0.08099 0.10821 0.12425 0.13561 Eigenvalues --- 0.13758 0.15987 0.16002 0.16006 0.16113 Eigenvalues --- 0.18652 0.21712 0.22002 0.22555 0.23944 Eigenvalues --- 0.24440 0.33422 0.33636 0.33677 0.33679 Eigenvalues --- 0.34076 0.35045 0.37445 0.37774 0.38666 Eigenvalues --- 0.39246 0.40102 0.40884 0.42493 0.44632 Eigenvalues --- 0.47413 0.48491 0.53736 0.60586 0.98637 Eigenvalues --- 1.03212 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-1.70860188D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10058 -0.10058 Iteration 1 RMS(Cart)= 0.00634530 RMS(Int)= 0.00002522 Iteration 2 RMS(Cart)= 0.00003050 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63465 -0.00010 0.00014 0.00031 0.00045 2.63510 R2 2.64625 -0.00007 -0.00007 -0.00002 -0.00009 2.64616 R3 2.05696 -0.00010 0.00010 -0.00007 0.00003 2.05699 R4 2.65324 -0.00030 0.00002 -0.00033 -0.00031 2.65293 R5 2.05893 0.00010 0.00001 0.00030 0.00031 2.05924 R6 2.65684 -0.00035 0.00051 0.00011 0.00062 2.65746 R7 2.83927 -0.00030 0.00005 -0.00137 -0.00132 2.83795 R8 2.66242 -0.00011 -0.00009 -0.00047 -0.00056 2.66185 R9 2.81014 0.00007 -0.00054 -0.00032 -0.00086 2.80928 R10 2.63372 -0.00005 0.00014 0.00034 0.00048 2.63420 R11 2.05740 -0.00004 0.00007 -0.00005 0.00002 2.05742 R12 2.05862 -0.00015 0.00012 -0.00015 -0.00003 2.05859 R13 3.18138 -0.00238 -0.00092 -0.00208 -0.00300 3.17838 R14 2.70685 -0.00117 -0.00045 -0.00277 -0.00322 2.70363 R15 2.76868 0.00093 0.00041 0.00154 0.00195 2.77063 R16 3.47025 -0.00016 0.00000 -0.00086 -0.00085 3.46940 R17 2.09840 -0.00060 0.00100 0.00043 0.00143 2.09982 R18 2.09601 -0.00040 -0.00026 -0.00116 -0.00142 2.09460 R19 2.09470 -0.00027 0.00007 -0.00076 -0.00069 2.09401 R20 2.10244 0.00049 0.00015 0.00119 0.00135 2.10378 A1 2.09018 -0.00005 0.00000 -0.00010 -0.00010 2.09008 A2 2.09818 -0.00009 0.00003 -0.00056 -0.00052 2.09765 A3 2.09482 0.00014 -0.00004 0.00066 0.00062 2.09544 A4 2.10413 -0.00012 0.00015 -0.00065 -0.00050 2.10363 A5 2.09082 -0.00011 0.00015 -0.00037 -0.00022 2.09061 A6 2.08823 0.00023 -0.00030 0.00102 0.00072 2.08895 A7 2.09228 0.00027 -0.00023 0.00095 0.00072 2.09300 A8 2.08264 0.00001 0.00011 0.00178 0.00190 2.08454 A9 2.10801 -0.00028 0.00009 -0.00267 -0.00260 2.10541 A10 2.07857 -0.00010 0.00002 -0.00042 -0.00039 2.07818 A11 2.14158 -0.00026 -0.00046 -0.00208 -0.00255 2.13903 A12 2.06275 0.00035 0.00045 0.00243 0.00288 2.06563 A13 2.10568 -0.00006 0.00008 -0.00018 -0.00011 2.10557 A14 2.08894 0.00016 -0.00021 0.00068 0.00047 2.08941 A15 2.08853 -0.00011 0.00013 -0.00050 -0.00036 2.08817 A16 2.09544 0.00004 -0.00003 0.00039 0.00036 2.09581 A17 2.09241 0.00009 -0.00004 0.00044 0.00040 2.09281 A18 2.09533 -0.00014 0.00006 -0.00082 -0.00076 2.09457 A19 2.05730 0.00035 0.00054 -0.00216 -0.00164 2.05566 A20 1.90656 -0.00035 0.00204 -0.00529 -0.00326 1.90330 A21 1.78138 0.00010 -0.00041 -0.00275 -0.00317 1.77821 A22 1.81341 -0.00012 0.00022 -0.00205 -0.00184 1.81157 A23 1.91665 0.00023 -0.00004 -0.00262 -0.00267 1.91398 A24 1.95752 0.00014 -0.00027 0.00182 0.00155 1.95908 A25 1.79295 0.00001 -0.00025 -0.00149 -0.00173 1.79122 A26 1.89981 0.00008 -0.00044 -0.00264 -0.00308 1.89673 A27 2.02697 -0.00020 0.00048 -0.00017 0.00030 2.02726 A28 1.93592 0.00013 0.00064 0.00172 0.00237 1.93828 A29 1.90660 0.00009 0.00018 0.00023 0.00042 1.90701 A30 1.85560 0.00010 0.00007 0.00116 0.00123 1.85683 A31 1.88640 0.00008 -0.00093 -0.00032 -0.00125 1.88516 A32 1.84281 -0.00021 -0.00058 -0.00295 -0.00353 1.83927 A33 3.85733 0.00023 -0.00071 -0.00082 -0.00153 3.85580 A34 3.69276 0.00009 -0.00068 -0.00413 -0.00481 3.68795 A35 2.19643 -0.00006 0.00048 0.00503 0.00552 2.20195 A36 2.03139 -0.00032 -0.00005 -0.00165 -0.00169 2.02970 D1 0.01180 -0.00004 0.00020 -0.00117 -0.00097 0.01083 D2 -3.12943 -0.00002 0.00004 -0.00055 -0.00050 -3.12993 D3 -3.13394 -0.00004 0.00001 -0.00175 -0.00174 -3.13567 D4 0.00802 -0.00002 -0.00014 -0.00113 -0.00127 0.00675 D5 -0.00676 -0.00001 0.00007 -0.00093 -0.00086 -0.00761 D6 3.13702 -0.00002 0.00033 -0.00125 -0.00092 3.13610 D7 3.13897 -0.00001 0.00026 -0.00034 -0.00009 3.13888 D8 -0.00044 -0.00002 0.00052 -0.00067 -0.00015 -0.00059 D9 -0.00551 0.00008 -0.00033 0.00363 0.00330 -0.00221 D10 -3.12304 -0.00003 0.00104 0.00105 0.00209 -3.12094 D11 3.13572 0.00007 -0.00018 0.00301 0.00283 3.13855 D12 0.01819 -0.00005 0.00120 0.00043 0.00163 0.01982 D13 -0.00572 -0.00007 0.00020 -0.00395 -0.00375 -0.00948 D14 3.10983 -0.00016 0.00081 -0.00718 -0.00636 3.10347 D15 3.11145 0.00005 -0.00120 -0.00128 -0.00247 3.10898 D16 -0.05618 -0.00003 -0.00058 -0.00450 -0.00508 -0.06126 D17 2.38188 0.00010 -0.00049 -0.00310 -0.00358 2.37831 D18 -1.76488 -0.00004 -0.00042 -0.00349 -0.00391 -1.76880 D19 -0.73542 -0.00002 0.00090 -0.00575 -0.00484 -0.74026 D20 1.40099 -0.00017 0.00097 -0.00614 -0.00517 1.39582 D21 0.01076 0.00002 0.00007 0.00189 0.00196 0.01272 D22 -3.13944 0.00002 -0.00019 0.00211 0.00192 -3.13752 D23 -3.10598 0.00011 -0.00050 0.00504 0.00453 -3.10144 D24 0.02701 0.00011 -0.00076 0.00525 0.00450 0.03151 D25 0.43326 0.00016 0.00011 0.01016 0.01027 0.44353 D26 2.55400 0.00026 0.00107 0.01299 0.01407 2.56806 D27 -1.70496 0.00013 0.00085 0.01053 0.01138 -1.69358 D28 -2.73414 0.00007 0.00071 0.00693 0.00763 -2.72651 D29 -0.61341 0.00017 0.00168 0.00975 0.01143 -0.60198 D30 1.41082 0.00004 0.00145 0.00729 0.00874 1.41957 D31 -0.00456 0.00003 -0.00020 0.00055 0.00035 -0.00421 D32 3.13484 0.00003 -0.00047 0.00088 0.00041 3.13525 D33 -3.13755 0.00002 0.00005 0.00033 0.00038 -3.13717 D34 0.00185 0.00002 -0.00021 0.00066 0.00044 0.00230 D35 1.20021 -0.00010 0.00034 -0.00994 -0.00960 1.19061 D36 -0.71197 0.00012 -0.00044 -0.00458 -0.00501 -0.71699 D37 1.14305 0.00028 -0.00001 0.01149 0.01149 1.15453 D38 -3.03657 0.00019 0.00074 0.01456 0.01530 -3.02127 D39 -0.06783 -0.00034 0.00013 -0.00542 -0.00529 -0.07312 D40 -2.23070 -0.00047 -0.00108 -0.00848 -0.00956 -2.24025 D41 2.08097 -0.00031 -0.00003 -0.00550 -0.00553 2.07544 D42 -2.05014 0.00004 -0.00201 0.00202 0.00001 -2.05013 D43 2.07017 -0.00008 -0.00323 -0.00103 -0.00426 2.06591 D44 0.09866 0.00008 -0.00217 0.00194 -0.00023 0.09843 Item Value Threshold Converged? Maximum Force 0.002377 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.027439 0.001800 NO RMS Displacement 0.006354 0.001200 NO Predicted change in Energy=-2.271594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.685506 2.294386 0.235312 2 6 0 -2.293737 2.333366 0.312162 3 6 0 -1.614967 3.562004 0.336004 4 6 0 -2.340435 4.765368 0.279448 5 6 0 -3.745097 4.714058 0.187662 6 6 0 -4.411531 3.489879 0.168328 7 1 0 -4.206417 1.338692 0.222736 8 1 0 -1.727643 1.403150 0.353298 9 1 0 -4.316915 5.639286 0.139396 10 1 0 -5.498582 3.462284 0.103046 11 8 0 0.393109 4.551646 -0.522130 12 8 0 0.793723 6.578376 1.001094 13 16 0 0.063945 6.169910 -0.203146 14 6 0 -0.114299 3.575155 0.392143 15 1 0 0.348262 2.634248 0.024107 16 1 0 0.265663 3.781900 1.412665 17 6 0 -1.685692 6.098241 0.348456 18 1 0 -2.235848 6.843973 -0.259083 19 1 0 -1.732681 6.476827 1.394326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394434 0.000000 3 C 2.429841 1.403869 0.000000 4 C 2.813701 2.432669 1.406267 0.000000 5 C 2.420875 2.790992 2.426249 1.408592 0.000000 6 C 1.400287 2.417284 2.802514 2.434883 1.393959 7 H 1.088512 2.157712 3.416367 3.902206 3.406926 8 H 2.154402 1.089705 2.161861 3.418402 3.880679 9 H 3.405325 3.879717 3.413836 2.165599 1.088739 10 H 2.160724 3.404294 3.891873 3.420970 2.156109 11 O 4.722716 3.582729 2.397532 2.856654 4.201778 12 O 6.245197 5.294066 3.916967 3.691980 4.973755 13 S 5.410205 4.532469 3.148111 2.826072 4.096467 14 C 3.797168 2.509658 1.501776 2.526854 3.810723 15 H 4.053566 2.674633 2.193691 3.440343 4.594338 16 H 4.382990 3.140046 2.178147 3.007181 4.296016 17 C 4.298996 3.813832 2.537253 1.486607 2.486557 18 H 4.800487 4.547003 3.392777 2.149780 2.648386 19 H 4.759165 4.319042 3.103239 2.131058 2.934827 6 7 8 9 10 6 C 0.000000 7 H 2.161629 0.000000 8 H 3.404689 2.483048 0.000000 9 H 2.151683 4.302821 4.969400 0.000000 10 H 1.089359 2.488707 4.303794 2.477296 0.000000 11 O 4.968768 5.659819 3.895766 4.879027 6.024083 12 O 6.109581 7.284335 5.793089 5.267165 7.078815 13 S 5.229766 6.462047 5.122638 4.426153 6.194086 14 C 4.303902 4.666465 2.705918 4.688977 5.393220 15 H 4.838236 4.739517 2.435846 5.550443 5.905714 16 H 4.848690 5.233040 3.279326 5.105989 5.919779 17 C 3.777062 5.387315 4.695280 2.679119 4.641834 18 H 4.020724 5.867147 5.498712 2.437395 4.713001 19 H 4.195374 5.821720 5.179378 2.992421 4.993684 11 12 13 14 15 11 O 0.000000 12 O 2.566775 0.000000 13 S 1.681927 1.466155 0.000000 14 C 1.430697 3.196038 2.668126 0.000000 15 H 1.994192 4.087674 3.554347 1.111178 0.000000 16 H 2.086189 2.875502 2.890351 1.108413 1.803336 17 C 2.733366 2.608441 1.835928 2.972734 4.030063 18 H 3.497910 3.291943 2.397194 3.950980 4.947686 19 H 3.449363 2.558840 2.423629 3.470336 4.579654 16 17 18 19 16 H 0.000000 17 C 3.210259 0.000000 18 H 4.292854 1.108103 0.000000 19 H 3.355048 1.113274 1.766843 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.165975 0.499129 0.027753 2 6 0 2.030103 1.301147 0.132678 3 6 0 0.749810 0.725487 0.150375 4 6 0 0.607107 -0.670540 0.059118 5 6 0 1.760591 -1.470056 -0.060802 6 6 0 3.028373 -0.890675 -0.073810 7 1 0 4.156236 0.950994 0.020101 8 1 0 2.136161 2.383540 0.200749 9 1 0 1.662058 -2.551714 -0.136037 10 1 0 3.913806 -1.519242 -0.161067 11 8 0 -1.455907 1.161086 -0.682225 12 8 0 -2.982921 -0.257855 0.815496 13 16 0 -2.162123 -0.338451 -0.396695 14 6 0 -0.457777 1.614033 0.237269 15 1 0 -0.265235 2.653287 -0.105653 16 1 0 -0.878949 1.650690 1.261892 17 6 0 -0.716252 -1.345111 0.119759 18 1 0 -0.728071 -2.255984 -0.511163 19 1 0 -0.898996 -1.702691 1.158084 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3946370 0.6900871 0.5693481 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2613237243 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000840 0.000081 -0.000105 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) = -0.784790611902E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065447 0.000100307 -0.000047810 2 6 0.000303550 0.000329567 0.000074655 3 6 -0.000681562 -0.000541792 -0.000112376 4 6 0.000047300 -0.000403894 -0.000325376 5 6 0.000087845 0.000045600 -0.000061916 6 6 0.000052429 -0.000120262 0.000063476 7 1 0.000105658 0.000081723 0.000026424 8 1 -0.000100275 -0.000039875 0.000002035 9 1 -0.000050180 -0.000100135 -0.000033154 10 1 0.000140859 0.000062828 -0.000028730 11 8 0.000121896 0.001932652 0.000553348 12 8 0.000233725 0.000179752 0.000228969 13 16 -0.000025592 -0.001804733 -0.001075899 14 6 0.000640814 -0.001081783 -0.000073037 15 1 -0.000829870 0.000539983 0.000237061 16 1 0.000063462 0.000287459 0.000044979 17 6 0.000072217 0.000523613 -0.000223602 18 1 -0.000089443 0.000108489 0.000405871 19 1 -0.000027386 -0.000099499 0.000345081 ------------------------------------------------------------------- Cartesian Forces: Max 0.001932652 RMS 0.000483664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498958 RMS 0.000228689 Search for a local minimum. Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -2.81D-05 DEPred=-2.27D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 3.2588D+00 1.2686D-01 Trust test= 1.24D+00 RLast= 4.23D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00602 0.01033 0.01864 0.01955 0.02013 Eigenvalues --- 0.02118 0.02124 0.02155 0.02197 0.02266 Eigenvalues --- 0.02312 0.04546 0.05026 0.05449 0.06400 Eigenvalues --- 0.07335 0.07974 0.11652 0.12544 0.13676 Eigenvalues --- 0.14142 0.15927 0.16003 0.16004 0.16013 Eigenvalues --- 0.18614 0.21755 0.21999 0.22650 0.24154 Eigenvalues --- 0.24607 0.33583 0.33653 0.33677 0.33738 Eigenvalues --- 0.34318 0.36375 0.37019 0.37890 0.38431 Eigenvalues --- 0.40051 0.40308 0.41656 0.43714 0.45528 Eigenvalues --- 0.48326 0.48578 0.54903 0.58796 0.88975 Eigenvalues --- 1.03106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-9.41662133D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23979 -0.12850 -0.11129 Iteration 1 RMS(Cart)= 0.00519399 RMS(Int)= 0.00001709 Iteration 2 RMS(Cart)= 0.00001895 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63510 -0.00014 0.00026 0.00007 0.00033 2.63543 R2 2.64616 -0.00018 -0.00010 -0.00034 -0.00044 2.64572 R3 2.05699 -0.00012 0.00012 -0.00027 -0.00015 2.05684 R4 2.65293 -0.00045 -0.00005 -0.00066 -0.00071 2.65221 R5 2.05924 -0.00002 0.00009 0.00008 0.00017 2.05942 R6 2.65746 -0.00016 0.00072 0.00031 0.00103 2.65849 R7 2.83795 0.00007 -0.00026 0.00073 0.00046 2.83841 R8 2.66185 -0.00013 -0.00024 -0.00052 -0.00076 2.66110 R9 2.80928 0.00036 -0.00080 0.00026 -0.00055 2.80873 R10 2.63420 -0.00012 0.00027 0.00000 0.00027 2.63447 R11 2.05742 -0.00006 0.00008 -0.00009 -0.00001 2.05741 R12 2.05859 -0.00014 0.00013 -0.00035 -0.00022 2.05837 R13 3.17838 -0.00150 -0.00174 -0.00363 -0.00536 3.17302 R14 2.70363 0.00041 -0.00127 0.00073 -0.00054 2.70309 R15 2.77063 0.00035 0.00092 0.00090 0.00182 2.77245 R16 3.46940 0.00022 -0.00020 -0.00006 -0.00026 3.46914 R17 2.09982 -0.00088 0.00144 -0.00100 0.00045 2.10027 R18 2.09460 0.00012 -0.00062 0.00018 -0.00044 2.09416 R19 2.09401 -0.00011 -0.00009 -0.00014 -0.00023 2.09378 R20 2.10378 0.00029 0.00049 0.00147 0.00196 2.10574 A1 2.09008 0.00001 -0.00002 0.00004 0.00002 2.09010 A2 2.09765 -0.00006 -0.00009 -0.00042 -0.00051 2.09715 A3 2.09544 0.00005 0.00011 0.00038 0.00048 2.09592 A4 2.10363 -0.00008 0.00004 -0.00025 -0.00021 2.10342 A5 2.09061 -0.00007 0.00012 -0.00057 -0.00046 2.09015 A6 2.08895 0.00015 -0.00016 0.00083 0.00067 2.08961 A7 2.09300 0.00019 -0.00008 0.00032 0.00024 2.09325 A8 2.08454 0.00003 0.00058 0.00018 0.00076 2.08530 A9 2.10541 -0.00021 -0.00052 -0.00050 -0.00103 2.10438 A10 2.07818 -0.00009 -0.00007 -0.00018 -0.00025 2.07793 A11 2.13903 0.00006 -0.00112 -0.00018 -0.00131 2.13773 A12 2.06563 0.00003 0.00119 0.00031 0.00150 2.06713 A13 2.10557 -0.00006 0.00006 -0.00008 -0.00002 2.10555 A14 2.08941 0.00013 -0.00012 0.00058 0.00046 2.08987 A15 2.08817 -0.00007 0.00006 -0.00050 -0.00044 2.08773 A16 2.09581 0.00003 0.00006 0.00013 0.00019 2.09599 A17 2.09281 0.00005 0.00006 0.00041 0.00046 2.09327 A18 2.09457 -0.00008 -0.00011 -0.00054 -0.00065 2.09392 A19 2.05566 0.00012 0.00020 0.00304 0.00323 2.05889 A20 1.90330 -0.00016 0.00148 0.00107 0.00255 1.90585 A21 1.77821 0.00023 -0.00121 0.00015 -0.00107 1.77714 A22 1.81157 -0.00002 -0.00020 -0.00002 -0.00021 1.81136 A23 1.91398 0.00006 -0.00068 0.00031 -0.00037 1.91360 A24 1.95908 0.00020 0.00007 0.00091 0.00098 1.96005 A25 1.79122 0.00028 -0.00069 0.00095 0.00027 1.79149 A26 1.89673 0.00007 -0.00122 0.00133 0.00010 1.89683 A27 2.02726 -0.00027 0.00061 -0.00072 -0.00013 2.02713 A28 1.93828 0.00006 0.00128 0.00055 0.00182 1.94010 A29 1.90701 -0.00002 0.00030 -0.00013 0.00017 1.90719 A30 1.85683 0.00015 0.00037 0.00193 0.00230 1.85913 A31 1.88516 0.00020 -0.00133 0.00061 -0.00071 1.88444 A32 1.83927 -0.00011 -0.00149 -0.00240 -0.00389 1.83538 A33 3.85580 0.00027 -0.00115 0.00223 0.00108 3.85689 A34 3.68795 0.00035 -0.00191 0.00228 0.00037 3.68832 A35 2.20195 -0.00030 0.00186 -0.00095 0.00091 2.20286 A36 2.02970 -0.00009 -0.00046 -0.00074 -0.00120 2.02850 D1 0.01083 -0.00002 -0.00001 -0.00044 -0.00045 0.01038 D2 -3.12993 -0.00002 -0.00007 -0.00007 -0.00014 -3.13007 D3 -3.13567 0.00000 -0.00040 -0.00054 -0.00094 -3.13662 D4 0.00675 0.00000 -0.00046 -0.00017 -0.00064 0.00611 D5 -0.00761 0.00000 -0.00013 -0.00083 -0.00096 -0.00857 D6 3.13610 -0.00001 0.00015 -0.00157 -0.00142 3.13468 D7 3.13888 -0.00002 0.00026 -0.00072 -0.00046 3.13842 D8 -0.00059 -0.00002 0.00054 -0.00147 -0.00093 -0.00152 D9 -0.00221 0.00002 0.00042 0.00220 0.00262 0.00041 D10 -3.12094 -0.00003 0.00165 0.00225 0.00391 -3.11703 D11 3.13855 0.00002 0.00048 0.00183 0.00231 3.14086 D12 0.01982 -0.00003 0.00171 0.00189 0.00360 0.02342 D13 -0.00948 -0.00001 -0.00068 -0.00267 -0.00335 -0.01283 D14 3.10347 -0.00006 -0.00062 -0.00470 -0.00532 3.09815 D15 3.10898 0.00004 -0.00192 -0.00272 -0.00463 3.10435 D16 -0.06126 -0.00001 -0.00186 -0.00474 -0.00660 -0.06786 D17 2.37831 0.00006 -0.00140 0.00366 0.00227 2.38057 D18 -1.76880 -0.00004 -0.00140 0.00253 0.00112 -1.76767 D19 -0.74026 0.00001 -0.00017 0.00371 0.00355 -0.73671 D20 1.39582 -0.00010 -0.00017 0.00257 0.00240 1.39823 D21 0.01272 -0.00001 0.00054 0.00143 0.00197 0.01469 D22 -3.13752 0.00000 0.00026 0.00207 0.00233 -3.13519 D23 -3.10144 0.00004 0.00053 0.00338 0.00391 -3.09754 D24 0.03151 0.00006 0.00024 0.00402 0.00426 0.03577 D25 0.44353 0.00018 0.00258 0.00703 0.00960 0.45313 D26 2.56806 0.00023 0.00456 0.00953 0.01409 2.58215 D27 -1.69358 0.00012 0.00366 0.00684 0.01051 -1.68307 D28 -2.72651 0.00012 0.00262 0.00501 0.00762 -2.71889 D29 -0.60198 0.00018 0.00460 0.00750 0.01210 -0.58988 D30 1.41957 0.00007 0.00370 0.00482 0.00852 1.42809 D31 -0.00421 0.00001 -0.00014 0.00032 0.00018 -0.00404 D32 3.13525 0.00002 -0.00042 0.00106 0.00065 3.13590 D33 -3.13717 0.00000 0.00015 -0.00033 -0.00018 -3.13735 D34 0.00230 0.00001 -0.00013 0.00042 0.00029 0.00259 D35 1.19061 0.00019 -0.00193 0.00532 0.00338 1.19399 D36 -0.71699 0.00016 -0.00169 0.00491 0.00322 -0.71377 D37 1.15453 0.00009 0.00275 -0.00330 -0.00056 1.15398 D38 -3.02127 -0.00018 0.00449 -0.00496 -0.00047 -3.02174 D39 -0.07312 -0.00017 -0.00112 -0.00669 -0.00782 -0.08093 D40 -2.24025 -0.00019 -0.00349 -0.00844 -0.01194 -2.25219 D41 2.07544 -0.00023 -0.00136 -0.00689 -0.00825 2.06720 D42 -2.05013 -0.00008 -0.00222 -0.00790 -0.01012 -2.06025 D43 2.06591 -0.00010 -0.00459 -0.00965 -0.01424 2.05167 D44 0.09843 -0.00014 -0.00246 -0.00810 -0.01055 0.08787 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.026481 0.001800 NO RMS Displacement 0.005197 0.001200 NO Predicted change in Energy=-1.712172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.686264 2.294129 0.236391 2 6 0 -2.294468 2.332825 0.316007 3 6 0 -1.615716 3.561087 0.337385 4 6 0 -2.341026 4.765080 0.278731 5 6 0 -3.745041 4.713759 0.183270 6 6 0 -4.411620 3.489483 0.164718 7 1 0 -4.206947 1.338386 0.224879 8 1 0 -1.729181 1.402186 0.360919 9 1 0 -4.317011 5.638679 0.131136 10 1 0 -5.498353 3.462557 0.095929 11 8 0 0.390092 4.552985 -0.522492 12 8 0 0.796320 6.584761 0.993649 13 16 0 0.062417 6.169256 -0.206843 14 6 0 -0.114736 3.575289 0.391477 15 1 0 0.348203 2.634870 0.021959 16 1 0 0.267417 3.782343 1.410865 17 6 0 -1.684775 6.096667 0.351890 18 1 0 -2.237947 6.848504 -0.245070 19 1 0 -1.726011 6.469903 1.401024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394608 0.000000 3 C 2.429517 1.403491 0.000000 4 C 2.813726 2.432985 1.406810 0.000000 5 C 2.420927 2.791170 2.426197 1.408192 0.000000 6 C 1.400053 2.417246 2.802146 2.434647 1.394104 7 H 1.088434 2.157496 3.415778 3.902152 3.407086 8 H 2.154355 1.089796 2.162008 3.419088 3.880949 9 H 3.405133 3.879887 3.414077 2.165520 1.088735 10 H 2.160699 3.404351 3.891385 3.420335 2.155745 11 O 4.721759 3.583162 2.397189 2.854110 4.198008 12 O 6.251121 5.300106 3.923163 3.696659 4.978084 13 S 5.409775 4.532822 3.148787 2.825602 4.094801 14 C 3.797530 2.510108 1.502021 2.526792 3.810325 15 H 4.054505 2.676080 2.194162 3.440301 4.593740 16 H 4.384719 3.140552 2.178876 3.008566 4.298179 17 C 4.298673 3.813072 2.536562 1.486318 2.487079 18 H 4.803307 4.550753 3.396107 2.150733 2.648008 19 H 4.757736 4.314606 3.099147 2.131715 2.939974 6 7 8 9 10 6 C 0.000000 7 H 2.161650 0.000000 8 H 3.404524 2.482318 0.000000 9 H 2.151539 4.302722 4.969661 0.000000 10 H 1.089241 2.489269 4.303720 2.476351 0.000000 11 O 4.965857 5.659062 3.898623 4.874708 6.020403 12 O 6.114778 7.290277 5.799791 5.271162 7.083570 13 S 5.228407 6.461513 5.124171 4.424379 6.191934 14 C 4.303718 4.666656 2.707349 4.688759 5.392901 15 H 4.838043 4.740405 2.439247 5.549685 5.905315 16 H 4.850983 5.234446 3.279319 5.108881 5.922450 17 C 3.777317 5.386903 4.694700 2.680886 4.641920 18 H 4.021916 5.870197 5.503494 2.434690 4.712872 19 H 4.198077 5.819865 5.173353 3.002803 4.997796 11 12 13 14 15 11 O 0.000000 12 O 2.567454 0.000000 13 S 1.679088 1.467119 0.000000 14 C 1.430412 3.201492 2.667964 0.000000 15 H 1.994328 4.092264 3.553294 1.111415 0.000000 16 H 2.084899 2.882248 2.890736 1.108180 1.803407 17 C 2.729940 2.608817 1.835792 2.970511 4.028137 18 H 3.500423 3.287972 2.398856 3.953119 4.951180 19 H 3.442729 2.557597 2.423654 3.463262 4.572927 16 17 18 19 16 H 0.000000 17 C 3.207581 0.000000 18 H 4.291889 1.107980 0.000000 19 H 3.346167 1.114311 1.764949 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.166866 0.497522 0.027979 2 6 0 2.031670 1.300485 0.135279 3 6 0 0.751281 0.725927 0.151796 4 6 0 0.607220 -0.670482 0.060130 5 6 0 1.759654 -1.470308 -0.063066 6 6 0 3.027939 -0.891693 -0.076572 7 1 0 4.157235 0.948963 0.020400 8 1 0 2.139303 2.382657 0.205803 9 1 0 1.660748 -2.551747 -0.140858 10 1 0 3.912292 -1.521125 -0.167024 11 8 0 -1.454138 1.158689 -0.682087 12 8 0 -2.988818 -0.258124 0.810969 13 16 0 -2.161088 -0.337543 -0.397747 14 6 0 -0.456654 1.614657 0.236172 15 1 0 -0.264290 2.653275 -0.109533 16 1 0 -0.879263 1.653845 1.259856 17 6 0 -0.716897 -1.342396 0.126386 18 1 0 -0.730718 -2.260944 -0.493047 19 1 0 -0.900713 -1.691011 1.168675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3972676 0.6897093 0.5691755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2571710052 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000233 0.000129 0.000198 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785031295825E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042128 0.000067918 -0.000031124 2 6 0.000301844 0.000224090 0.000002884 3 6 -0.000504744 -0.000248359 -0.000099825 4 6 0.000344694 -0.000645903 -0.000252755 5 6 -0.000008238 0.000121155 -0.000072088 6 6 0.000027622 -0.000109866 -0.000001008 7 1 0.000048357 0.000063081 0.000044950 8 1 -0.000083948 0.000024931 -0.000023674 9 1 -0.000031117 -0.000073469 0.000001166 10 1 0.000068044 0.000014926 -0.000007693 11 8 0.000566037 0.001225015 0.000066800 12 8 -0.000255922 -0.000137435 -0.000415270 13 16 0.000131195 -0.000698801 -0.000479759 14 6 0.000427860 -0.001303117 0.000131236 15 1 -0.000910246 0.000636694 0.000263426 16 1 0.000012352 0.000220508 0.000190975 17 6 -0.000077787 0.000969828 0.000438596 18 1 -0.000008110 0.000007822 0.000210144 19 1 -0.000005764 -0.000359019 0.000033019 ------------------------------------------------------------------- Cartesian Forces: Max 0.001303117 RMS 0.000387387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005463 RMS 0.000203560 Search for a local minimum. Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 DE= -2.41D-05 DEPred=-1.71D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-02 DXNew= 3.2588D+00 1.2378D-01 Trust test= 1.41D+00 RLast= 4.13D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00498 0.00682 0.01862 0.01957 0.02002 Eigenvalues --- 0.02065 0.02126 0.02143 0.02161 0.02205 Eigenvalues --- 0.02327 0.04377 0.04987 0.05400 0.06489 Eigenvalues --- 0.07488 0.08301 0.11771 0.12517 0.13426 Eigenvalues --- 0.13927 0.15809 0.16003 0.16009 0.16030 Eigenvalues --- 0.18752 0.21992 0.22187 0.22723 0.23867 Eigenvalues --- 0.24775 0.33410 0.33642 0.33679 0.33738 Eigenvalues --- 0.34337 0.36060 0.37498 0.37855 0.38562 Eigenvalues --- 0.40053 0.40531 0.41339 0.44395 0.45952 Eigenvalues --- 0.48486 0.51298 0.54134 0.60431 0.88616 Eigenvalues --- 1.06639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-9.20937853D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58234 -1.58218 -0.18726 0.18710 Iteration 1 RMS(Cart)= 0.01172527 RMS(Int)= 0.00008628 Iteration 2 RMS(Cart)= 0.00010332 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63543 -0.00008 0.00027 0.00057 0.00085 2.63627 R2 2.64572 -0.00014 -0.00056 -0.00020 -0.00075 2.64497 R3 2.05684 -0.00008 -0.00042 0.00007 -0.00035 2.05649 R4 2.65221 -0.00037 -0.00116 -0.00061 -0.00178 2.65044 R5 2.05942 -0.00007 0.00025 -0.00017 0.00007 2.05949 R6 2.65849 -0.00029 0.00067 -0.00003 0.00062 2.65910 R7 2.83841 -0.00011 0.00065 -0.00015 0.00051 2.83892 R8 2.66110 0.00002 -0.00102 0.00023 -0.00080 2.66030 R9 2.80873 0.00039 0.00014 -0.00015 -0.00003 2.80870 R10 2.63447 -0.00004 0.00017 0.00070 0.00087 2.63535 R11 2.05741 -0.00005 -0.00014 0.00004 -0.00010 2.05731 R12 2.05837 -0.00007 -0.00058 0.00019 -0.00039 2.05798 R13 3.17302 -0.00065 -0.00678 -0.00221 -0.00898 3.16404 R14 2.70309 0.00076 -0.00001 0.00106 0.00106 2.70415 R15 2.77245 -0.00051 0.00212 -0.00017 0.00195 2.77440 R16 3.46914 0.00022 -0.00041 0.00082 0.00040 3.46954 R17 2.10027 -0.00101 -0.00114 -0.00151 -0.00265 2.09762 R18 2.09416 0.00022 -0.00022 -0.00017 -0.00039 2.09376 R19 2.09378 -0.00010 -0.00050 -0.00030 -0.00080 2.09298 R20 2.10574 -0.00009 0.00281 -0.00069 0.00212 2.10786 A1 2.09010 0.00000 0.00002 0.00003 0.00006 2.09016 A2 2.09715 -0.00001 -0.00086 0.00003 -0.00083 2.09632 A3 2.09592 0.00002 0.00083 -0.00006 0.00077 2.09669 A4 2.10342 -0.00004 -0.00061 -0.00011 -0.00074 2.10268 A5 2.09015 -0.00004 -0.00100 0.00006 -0.00094 2.08921 A6 2.08961 0.00008 0.00161 0.00006 0.00168 2.09129 A7 2.09325 0.00017 0.00081 0.00034 0.00114 2.09439 A8 2.08530 -0.00008 0.00099 0.00099 0.00203 2.08734 A9 2.10438 -0.00009 -0.00180 -0.00137 -0.00321 2.10117 A10 2.07793 -0.00006 -0.00043 -0.00004 -0.00046 2.07747 A11 2.13773 0.00018 -0.00122 -0.00080 -0.00210 2.13563 A12 2.06713 -0.00012 0.00155 0.00086 0.00247 2.06960 A13 2.10555 -0.00006 -0.00017 -0.00021 -0.00040 2.10515 A14 2.08987 0.00009 0.00112 0.00023 0.00136 2.09124 A15 2.08773 -0.00004 -0.00094 -0.00003 -0.00097 2.08676 A16 2.09599 -0.00001 0.00035 -0.00002 0.00032 2.09631 A17 2.09327 0.00002 0.00080 -0.00010 0.00070 2.09397 A18 2.09392 -0.00001 -0.00115 0.00012 -0.00102 2.09290 A19 2.05889 -0.00007 0.00411 -0.00147 0.00263 2.06152 A20 1.90585 -0.00018 0.00023 0.00142 0.00168 1.90753 A21 1.77714 0.00023 -0.00093 0.00005 -0.00096 1.77618 A22 1.81136 -0.00018 -0.00075 -0.00127 -0.00202 1.80933 A23 1.91360 0.00001 -0.00052 -0.00268 -0.00321 1.91039 A24 1.96005 0.00013 0.00206 -0.00018 0.00188 1.96194 A25 1.79149 0.00022 0.00088 0.00103 0.00191 1.79340 A26 1.89683 0.00006 0.00098 0.00165 0.00263 1.89946 A27 2.02713 -0.00032 -0.00111 -0.00194 -0.00315 2.02398 A28 1.94010 0.00008 0.00168 0.00081 0.00254 1.94264 A29 1.90719 -0.00009 -0.00005 0.00016 0.00012 1.90731 A30 1.85913 0.00006 0.00350 0.00053 0.00408 1.86321 A31 1.88444 0.00029 0.00060 0.00037 0.00100 1.88544 A32 1.83538 0.00001 -0.00508 0.00027 -0.00481 1.83057 A33 3.85689 0.00019 0.00303 0.00148 0.00451 3.86139 A34 3.68832 0.00029 0.00186 0.00268 0.00454 3.69286 A35 2.20286 -0.00032 0.00055 -0.00028 0.00028 2.20315 A36 2.02850 0.00006 -0.00180 0.00283 0.00103 2.02954 D1 0.01038 -0.00001 -0.00108 0.00141 0.00033 0.01072 D2 -3.13007 -0.00002 -0.00031 0.00073 0.00042 -3.12965 D3 -3.13662 0.00002 -0.00151 0.00165 0.00014 -3.13647 D4 0.00611 0.00001 -0.00074 0.00097 0.00024 0.00635 D5 -0.00857 0.00000 -0.00164 -0.00078 -0.00242 -0.01099 D6 3.13468 0.00001 -0.00287 0.00074 -0.00213 3.13254 D7 3.13842 -0.00003 -0.00120 -0.00102 -0.00222 3.13620 D8 -0.00152 -0.00002 -0.00244 0.00050 -0.00194 -0.00346 D9 0.00041 0.00000 0.00477 -0.00109 0.00368 0.00409 D10 -3.11703 -0.00007 0.00425 0.00105 0.00530 -3.11173 D11 3.14086 0.00001 0.00400 -0.00041 0.00359 -3.13873 D12 0.02342 -0.00005 0.00348 0.00173 0.00521 0.02863 D13 -0.01283 0.00001 -0.00567 0.00013 -0.00554 -0.01837 D14 3.09815 -0.00005 -0.00993 0.00087 -0.00905 3.08910 D15 3.10435 0.00008 -0.00510 -0.00199 -0.00710 3.09725 D16 -0.06786 0.00002 -0.00936 -0.00125 -0.01061 -0.07847 D17 2.38057 -0.00006 0.00450 -0.00841 -0.00390 2.37668 D18 -1.76767 -0.00004 0.00256 -0.00858 -0.00603 -1.77370 D19 -0.73671 -0.00013 0.00394 -0.00628 -0.00233 -0.73905 D20 1.39823 -0.00012 0.00200 -0.00646 -0.00447 1.39376 D21 0.01469 -0.00002 0.00300 0.00049 0.00349 0.01818 D22 -3.13519 -0.00002 0.00403 -0.00092 0.00310 -3.13209 D23 -3.09754 0.00003 0.00712 -0.00019 0.00694 -3.09060 D24 0.03577 0.00003 0.00815 -0.00160 0.00656 0.04232 D25 0.45313 0.00025 0.01500 0.00888 0.02387 0.47700 D26 2.58215 0.00015 0.02030 0.00878 0.02906 2.61121 D27 -1.68307 0.00016 0.01505 0.00967 0.02473 -1.65834 D28 -2.71889 0.00019 0.01074 0.00959 0.02033 -2.69856 D29 -0.58988 0.00009 0.01604 0.00949 0.02551 -0.56436 D30 1.42809 0.00010 0.01079 0.01038 0.02119 1.44928 D31 -0.00404 0.00002 0.00065 -0.00017 0.00048 -0.00356 D32 3.13590 0.00001 0.00189 -0.00169 0.00020 3.13610 D33 -3.13735 0.00001 -0.00038 0.00123 0.00085 -3.13650 D34 0.00259 0.00000 0.00085 -0.00028 0.00057 0.00316 D35 1.19399 0.00012 0.00473 0.00014 0.00488 1.19888 D36 -0.71377 0.00029 0.00591 0.00105 0.00698 -0.70679 D37 1.15398 -0.00001 -0.00087 0.00590 0.00503 1.15900 D38 -3.02174 -0.00030 -0.00212 0.00394 0.00181 -3.01993 D39 -0.08093 -0.00020 -0.01262 -0.00774 -0.02034 -0.10128 D40 -2.25219 -0.00013 -0.01687 -0.00788 -0.02474 -2.27693 D41 2.06720 -0.00031 -0.01300 -0.00861 -0.02161 2.04558 D42 -2.06025 -0.00003 -0.01228 -0.00887 -0.02114 -2.08139 D43 2.05167 0.00004 -0.01654 -0.00901 -0.02554 2.02613 D44 0.08787 -0.00014 -0.01266 -0.00975 -0.02241 0.06546 Item Value Threshold Converged? Maximum Force 0.001005 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.060467 0.001800 NO RMS Displacement 0.011743 0.001200 NO Predicted change in Energy=-2.311486D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687097 2.293568 0.235811 2 6 0 -2.295179 2.331879 0.321113 3 6 0 -1.617240 3.559547 0.340541 4 6 0 -2.341618 4.764324 0.278736 5 6 0 -3.744653 4.713333 0.175269 6 6 0 -4.411364 3.488611 0.156150 7 1 0 -4.207354 1.337783 0.225984 8 1 0 -1.731418 1.400567 0.371818 9 1 0 -4.317177 5.637518 0.117609 10 1 0 -5.497487 3.462623 0.080917 11 8 0 0.382171 4.552724 -0.527035 12 8 0 0.803313 6.593043 0.970620 13 16 0 0.057459 6.166278 -0.219772 14 6 0 -0.116002 3.577326 0.393893 15 1 0 0.345900 2.636580 0.028149 16 1 0 0.268016 3.792554 1.410657 17 6 0 -1.682635 6.093986 0.361387 18 1 0 -2.243070 6.857263 -0.213073 19 1 0 -1.709214 6.453242 1.417048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395056 0.000000 3 C 2.428576 1.402551 0.000000 4 C 2.813680 2.433258 1.407136 0.000000 5 C 2.421207 2.791696 2.425783 1.407768 0.000000 6 C 1.399656 2.417329 2.801100 2.434403 1.394566 7 H 1.088249 2.157240 3.414388 3.901914 3.407491 8 H 2.154212 1.089835 2.162224 3.419923 3.881516 9 H 3.404846 3.880352 3.414281 2.165932 1.088681 10 H 2.160600 3.404563 3.890130 3.419512 2.155366 11 O 4.716426 3.580463 2.395148 2.848346 4.189237 12 O 6.260130 5.308487 3.931689 3.703176 4.984967 13 S 5.406214 4.531014 3.148589 2.823041 4.089397 14 C 3.798124 2.511026 1.502291 2.524994 3.808598 15 H 4.052882 2.674691 2.191661 3.436982 4.589899 16 H 4.389778 3.144941 2.180283 3.005957 4.298318 17 C 4.298467 3.811861 2.535368 1.486301 2.488526 18 H 4.807705 4.557101 3.401922 2.152203 2.646129 19 H 4.755022 4.304656 3.088818 2.132635 2.951663 6 7 8 9 10 6 C 0.000000 7 H 2.161609 0.000000 8 H 3.404196 2.481021 0.000000 9 H 2.151315 4.302502 4.970163 0.000000 10 H 1.089035 2.490066 4.303483 2.474802 0.000000 11 O 4.957526 5.653903 3.900166 4.865821 6.010683 12 O 6.123212 7.299248 5.809065 5.278264 7.091628 13 S 5.223179 6.457684 5.124653 4.419373 6.185272 14 C 4.302851 4.667216 2.710782 4.687280 5.391798 15 H 4.834656 4.739001 2.441534 5.545982 5.901720 16 H 4.854150 5.240066 3.286111 5.108802 5.926052 17 C 3.778368 5.386465 4.693684 2.684884 4.642826 18 H 4.023138 5.875018 5.511752 2.428796 4.711819 19 H 4.204821 5.816120 5.159702 3.025792 5.008000 11 12 13 14 15 11 O 0.000000 12 O 2.565782 0.000000 13 S 1.674337 1.468149 0.000000 14 C 1.430974 3.205044 2.666335 0.000000 15 H 1.995283 4.092809 3.550131 1.110012 0.000000 16 H 2.084596 2.884946 2.887421 1.107973 1.803794 17 C 2.725474 2.607712 1.836001 2.964620 4.022395 18 H 3.507330 3.278931 2.402070 3.956110 4.957329 19 H 3.430061 2.555706 2.425421 3.443263 4.551862 16 17 18 19 16 H 0.000000 17 C 3.194150 0.000000 18 H 4.281879 1.107557 0.000000 19 H 3.314927 1.115433 1.762251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167373 0.495490 0.025209 2 6 0 2.033155 1.299839 0.138128 3 6 0 0.753344 0.726334 0.156187 4 6 0 0.606821 -0.670178 0.064996 5 6 0 1.757388 -1.470683 -0.066152 6 6 0 3.026459 -0.892788 -0.083711 7 1 0 4.157772 0.946403 0.016598 8 1 0 2.143406 2.381588 0.211625 9 1 0 1.658362 -2.551855 -0.146691 10 1 0 3.909072 -1.523357 -0.180539 11 8 0 -1.448843 1.154076 -0.682947 12 8 0 -2.999355 -0.255395 0.797775 13 16 0 -2.157273 -0.336784 -0.402115 14 6 0 -0.456134 1.613509 0.239624 15 1 0 -0.262487 2.650695 -0.105154 16 1 0 -0.883453 1.650147 1.261220 17 6 0 -0.718640 -1.337938 0.144627 18 1 0 -0.735067 -2.271969 -0.450350 19 1 0 -0.904245 -1.664054 1.195051 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4032074 0.6895563 0.5693442 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3083616791 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000592 0.000316 0.000323 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785422012810E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105969 0.000026779 -0.000011556 2 6 -0.000069998 -0.000150413 -0.000105217 3 6 0.000011429 0.000221051 0.000142215 4 6 0.000164035 -0.000372741 -0.000138604 5 6 -0.000107956 0.000025351 -0.000053653 6 6 0.000092737 0.000092003 -0.000027959 7 1 -0.000050338 0.000006578 0.000031444 8 1 -0.000008009 0.000097944 -0.000056904 9 1 0.000047231 -0.000014392 0.000025674 10 1 -0.000047630 -0.000050045 0.000000203 11 8 0.001153165 -0.000382466 -0.000327744 12 8 -0.000644674 -0.000329735 -0.001007163 13 16 0.000092477 0.001178011 0.000309123 14 6 -0.000152056 -0.001039435 0.000247687 15 1 -0.000397251 0.000223132 0.000107233 16 1 -0.000005805 0.000103230 0.000235815 17 6 -0.000406842 0.001030781 0.001062166 18 1 0.000105431 -0.000028844 -0.000065861 19 1 0.000118083 -0.000636787 -0.000366900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001178011 RMS 0.000405081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239977 RMS 0.000230079 Search for a local minimum. Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 DE= -3.91D-05 DEPred=-2.31D-05 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 3.2588D+00 2.6122D-01 Trust test= 1.69D+00 RLast= 8.71D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00327 0.00633 0.01862 0.01938 0.01994 Eigenvalues --- 0.02026 0.02127 0.02152 0.02198 0.02207 Eigenvalues --- 0.02379 0.04196 0.04983 0.05365 0.06476 Eigenvalues --- 0.07180 0.08739 0.11397 0.12564 0.13199 Eigenvalues --- 0.13868 0.15925 0.16003 0.16009 0.16089 Eigenvalues --- 0.18741 0.21981 0.22324 0.22549 0.23597 Eigenvalues --- 0.24721 0.32693 0.33648 0.33680 0.33719 Eigenvalues --- 0.33951 0.35899 0.37686 0.38142 0.38718 Eigenvalues --- 0.39663 0.40158 0.41456 0.44492 0.46213 Eigenvalues --- 0.48267 0.48964 0.53770 0.63377 0.98098 Eigenvalues --- 1.14610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-8.50663642D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61874 -0.33898 -0.45781 0.09206 0.08598 Iteration 1 RMS(Cart)= 0.01123411 RMS(Int)= 0.00008459 Iteration 2 RMS(Cart)= 0.00009893 RMS(Int)= 0.00002843 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63627 -0.00007 0.00042 0.00016 0.00058 2.63685 R2 2.64497 -0.00003 -0.00051 0.00000 -0.00049 2.64447 R3 2.05649 0.00002 -0.00035 0.00014 -0.00020 2.05629 R4 2.65044 0.00005 -0.00126 0.00032 -0.00094 2.64949 R5 2.05949 -0.00009 0.00003 -0.00006 -0.00004 2.05945 R6 2.65910 -0.00004 0.00012 0.00016 0.00027 2.65937 R7 2.83892 -0.00004 0.00064 -0.00028 0.00039 2.83930 R8 2.66030 0.00003 -0.00053 -0.00012 -0.00065 2.65965 R9 2.80870 0.00021 0.00044 -0.00043 -0.00002 2.80869 R10 2.63535 -0.00008 0.00041 0.00013 0.00054 2.63589 R11 2.05731 -0.00004 -0.00013 -0.00007 -0.00019 2.05711 R12 2.05798 0.00005 -0.00040 0.00020 -0.00021 2.05777 R13 3.16404 0.00100 -0.00574 -0.00163 -0.00735 3.15669 R14 2.70415 0.00089 0.00146 0.00022 0.00171 2.70586 R15 2.77440 -0.00124 0.00102 -0.00017 0.00085 2.77525 R16 3.46954 0.00025 0.00032 0.00001 0.00031 3.46985 R17 2.09762 -0.00039 -0.00262 -0.00007 -0.00269 2.09493 R18 2.09376 0.00023 0.00010 -0.00022 -0.00012 2.09365 R19 2.09298 -0.00004 -0.00050 -0.00035 -0.00084 2.09214 R20 2.10786 -0.00056 0.00149 -0.00076 0.00073 2.10859 A1 2.09016 0.00002 0.00006 0.00000 0.00006 2.09022 A2 2.09632 0.00004 -0.00059 0.00003 -0.00056 2.09575 A3 2.09669 -0.00005 0.00053 -0.00003 0.00050 2.09719 A4 2.10268 0.00001 -0.00055 -0.00007 -0.00064 2.10204 A5 2.08921 0.00004 -0.00080 0.00012 -0.00067 2.08854 A6 2.09129 -0.00005 0.00135 -0.00005 0.00131 2.09261 A7 2.09439 -0.00004 0.00084 -0.00007 0.00077 2.09516 A8 2.08734 -0.00011 0.00103 0.00001 0.00110 2.08844 A9 2.10117 0.00015 -0.00189 0.00003 -0.00191 2.09926 A10 2.07747 0.00001 -0.00031 0.00011 -0.00018 2.07729 A11 2.13563 0.00023 -0.00082 -0.00080 -0.00172 2.13391 A12 2.06960 -0.00024 0.00105 0.00070 0.00183 2.07142 A13 2.10515 0.00000 -0.00030 -0.00006 -0.00037 2.10478 A14 2.09124 -0.00004 0.00107 -0.00011 0.00097 2.09221 A15 2.08676 0.00003 -0.00077 0.00016 -0.00060 2.08616 A16 2.09631 0.00000 0.00021 0.00009 0.00030 2.09661 A17 2.09397 -0.00005 0.00052 -0.00012 0.00040 2.09438 A18 2.09290 0.00005 -0.00073 0.00003 -0.00070 2.09219 A19 2.06152 -0.00019 0.00236 0.00186 0.00419 2.06572 A20 1.90753 -0.00014 0.00059 -0.00057 0.00005 1.90757 A21 1.77618 0.00012 0.00002 0.00109 0.00097 1.77716 A22 1.80933 -0.00023 -0.00117 -0.00138 -0.00255 1.80678 A23 1.91039 -0.00009 -0.00159 0.00004 -0.00158 1.90881 A24 1.96194 -0.00001 0.00139 -0.00021 0.00119 1.96312 A25 1.79340 0.00010 0.00178 -0.00021 0.00158 1.79498 A26 1.89946 -0.00003 0.00257 0.00013 0.00270 1.90215 A27 2.02398 -0.00017 -0.00245 -0.00113 -0.00371 2.02027 A28 1.94264 0.00006 0.00111 0.00094 0.00210 1.94474 A29 1.90731 -0.00013 -0.00010 0.00027 0.00019 1.90750 A30 1.86321 -0.00010 0.00289 -0.00013 0.00282 1.86603 A31 1.88544 0.00020 0.00143 -0.00031 0.00114 1.88658 A32 1.83057 0.00018 -0.00294 0.00050 -0.00246 1.82811 A33 3.86139 -0.00003 0.00397 -0.00008 0.00388 3.86528 A34 3.69286 0.00007 0.00435 -0.00008 0.00427 3.69713 A35 2.20315 -0.00010 -0.00096 0.00098 0.00004 2.20318 A36 2.02954 0.00014 0.00065 -0.00071 -0.00004 2.02950 D1 0.01072 0.00000 0.00008 0.00032 0.00040 0.01112 D2 -3.12965 -0.00001 0.00027 0.00068 0.00096 -3.12869 D3 -3.13647 0.00002 0.00013 0.00024 0.00037 -3.13611 D4 0.00635 0.00002 0.00032 0.00060 0.00092 0.00727 D5 -0.01099 0.00001 -0.00167 -0.00014 -0.00181 -0.01280 D6 3.13254 0.00001 -0.00184 -0.00019 -0.00203 3.13051 D7 3.13620 -0.00001 -0.00171 -0.00007 -0.00177 3.13443 D8 -0.00346 -0.00001 -0.00188 -0.00011 -0.00199 -0.00545 D9 0.00409 -0.00003 0.00271 -0.00031 0.00240 0.00649 D10 -3.11173 -0.00006 0.00311 0.00086 0.00398 -3.10775 D11 -3.13873 -0.00003 0.00252 -0.00067 0.00184 -3.13689 D12 0.02863 -0.00006 0.00292 0.00050 0.00342 0.03205 D13 -0.01837 0.00005 -0.00387 0.00012 -0.00376 -0.02213 D14 3.08910 0.00002 -0.00665 0.00049 -0.00616 3.08294 D15 3.09725 0.00008 -0.00423 -0.00106 -0.00530 3.09195 D16 -0.07847 0.00005 -0.00701 -0.00069 -0.00770 -0.08617 D17 2.37668 -0.00014 -0.00072 -0.00260 -0.00332 2.37335 D18 -1.77370 -0.00010 -0.00236 -0.00346 -0.00583 -1.77953 D19 -0.73905 -0.00018 -0.00036 -0.00143 -0.00179 -0.74083 D20 1.39376 -0.00013 -0.00200 -0.00229 -0.00429 1.38947 D21 0.01818 -0.00004 0.00230 0.00005 0.00236 0.02053 D22 -3.13209 -0.00003 0.00239 0.00008 0.00247 -3.12962 D23 -3.09060 -0.00002 0.00501 -0.00027 0.00474 -3.08586 D24 0.04232 -0.00001 0.00509 -0.00025 0.00485 0.04717 D25 0.47700 0.00022 0.01554 0.00711 0.02263 0.49963 D26 2.61121 0.00000 0.01850 0.00683 0.02531 2.63652 D27 -1.65834 0.00018 0.01549 0.00813 0.02363 -1.63471 D28 -2.69856 0.00020 0.01274 0.00747 0.02020 -2.67837 D29 -0.56436 -0.00002 0.01570 0.00719 0.02288 -0.54148 D30 1.44928 0.00015 0.01270 0.00849 0.02120 1.47048 D31 -0.00356 0.00001 0.00046 -0.00004 0.00041 -0.00314 D32 3.13610 0.00001 0.00063 0.00000 0.00063 3.13673 D33 -3.13650 0.00000 0.00036 -0.00007 0.00030 -3.13620 D34 0.00316 0.00000 0.00054 -0.00002 0.00052 0.00367 D35 1.19888 0.00015 0.00539 0.00718 0.01258 1.21145 D36 -0.70679 0.00040 0.00649 0.00843 0.01497 -0.69181 D37 1.15900 -0.00029 0.00091 -0.00359 -0.00270 1.15631 D38 -3.01993 -0.00033 -0.00237 -0.00277 -0.00515 -3.02508 D39 -0.10128 -0.00023 -0.01395 -0.00998 -0.02392 -0.12519 D40 -2.27693 -0.00011 -0.01602 -0.01031 -0.02632 -2.30325 D41 2.04558 -0.00036 -0.01467 -0.01068 -0.02537 2.02021 D42 -2.08139 -0.00005 -0.01420 -0.00929 -0.02346 -2.10486 D43 2.02613 0.00007 -0.01627 -0.00962 -0.02587 2.00027 D44 0.06546 -0.00018 -0.01492 -0.00998 -0.02492 0.04055 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.055380 0.001800 NO RMS Displacement 0.011249 0.001200 NO Predicted change in Energy=-1.882733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.687881 2.293175 0.234026 2 6 0 -2.295974 2.330943 0.324618 3 6 0 -1.618491 3.558292 0.344076 4 6 0 -2.342087 4.763582 0.279951 5 6 0 -3.744263 4.713097 0.169508 6 6 0 -4.411109 3.488148 0.148667 7 1 0 -4.208036 1.337456 0.224539 8 1 0 -1.733508 1.399070 0.378829 9 1 0 -4.316904 5.636813 0.107601 10 1 0 -5.496704 3.462896 0.067401 11 8 0 0.378511 4.551842 -0.527406 12 8 0 0.808196 6.605931 0.943845 13 16 0 0.051229 6.163476 -0.234296 14 6 0 -0.117091 3.577995 0.397944 15 1 0 0.343224 2.636904 0.035418 16 1 0 0.267487 3.799651 1.413048 17 6 0 -1.680983 6.091666 0.370507 18 1 0 -2.247999 6.864303 -0.183767 19 1 0 -1.692266 6.437509 1.431315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395363 0.000000 3 C 2.427963 1.402051 0.000000 4 C 2.813571 2.433486 1.407276 0.000000 5 C 2.421439 2.792178 2.425480 1.407425 0.000000 6 C 1.399395 2.417411 2.800324 2.434095 1.394854 7 H 1.088141 2.157085 3.413524 3.901689 3.407795 8 H 2.154058 1.089814 2.162562 3.420539 3.881975 9 H 3.404640 3.880726 3.414323 2.166135 1.088578 10 H 2.160521 3.404725 3.889239 3.418855 2.155105 11 O 4.713481 3.579275 2.394711 2.845754 4.184371 12 O 6.270440 5.319289 3.941654 3.709352 4.990722 13 S 5.401805 4.528803 3.147930 2.819949 4.083187 14 C 3.798443 2.511582 1.502495 2.523914 3.807495 15 H 4.050605 2.672567 2.189190 3.434159 4.586514 16 H 4.393688 3.148510 2.181254 3.003822 4.298246 17 C 4.298233 3.810953 2.534283 1.486293 2.489574 18 H 4.810720 4.562029 3.406553 2.153350 2.644106 19 H 4.753050 4.295710 3.078542 2.133059 2.962507 6 7 8 9 10 6 C 0.000000 7 H 2.161590 0.000000 8 H 3.403934 2.480099 0.000000 9 H 2.151121 4.302325 4.970510 0.000000 10 H 1.088925 2.490553 4.303256 2.473754 0.000000 11 O 4.952674 5.651028 3.901520 4.860795 6.004811 12 O 6.131396 7.310049 5.821589 5.282532 7.099196 13 S 5.216943 6.453087 5.124526 4.413032 6.177678 14 C 4.302185 4.667538 2.713094 4.686305 5.390986 15 H 4.831265 4.736909 2.441921 5.542694 5.898139 16 H 4.856434 5.244546 3.291865 5.108424 5.928749 17 C 3.779035 5.386077 4.692898 2.687767 4.643493 18 H 4.023428 5.878307 5.518150 2.423220 4.710280 19 H 4.211416 5.813428 5.147358 3.046647 5.018200 11 12 13 14 15 11 O 0.000000 12 O 2.562906 0.000000 13 S 1.670447 1.468598 0.000000 14 C 1.431877 3.212874 2.666978 0.000000 15 H 1.996247 4.098123 3.548903 1.108588 0.000000 16 H 2.084102 2.896157 2.889321 1.107911 1.804323 17 C 2.723752 2.605609 1.836165 2.960583 4.018094 18 H 3.516265 3.267812 2.404197 3.959668 4.963202 19 H 3.417667 2.553097 2.426753 3.424303 4.531704 16 17 18 19 16 H 0.000000 17 C 3.183828 0.000000 18 H 4.274293 1.107111 0.000000 19 H 3.286223 1.115817 1.760535 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168063 0.492703 0.020442 2 6 0 2.035321 1.298849 0.139029 3 6 0 0.755491 0.726745 0.160893 4 6 0 0.606335 -0.669704 0.070844 5 6 0 1.754721 -1.471493 -0.067681 6 6 0 3.024601 -0.894872 -0.090734 7 1 0 4.158810 0.942530 0.009230 8 1 0 2.148284 2.380242 0.213344 9 1 0 1.654711 -2.552350 -0.149821 10 1 0 3.905418 -1.526760 -0.193871 11 8 0 -1.446204 1.153285 -0.678894 12 8 0 -3.010745 -0.256485 0.781671 13 16 0 -2.152630 -0.335907 -0.407493 14 6 0 -0.454153 1.613960 0.245166 15 1 0 -0.258556 2.649410 -0.099148 16 1 0 -0.883785 1.648611 1.265795 17 6 0 -0.720342 -1.333474 0.162520 18 1 0 -0.739095 -2.280663 -0.410347 19 1 0 -0.908331 -1.637196 1.219620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4076815 0.6894489 0.5693016 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3329179289 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 0.000285 0.000358 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) = -0.785723897243E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000238173 -0.000014350 0.000026636 2 6 -0.000343752 -0.000300900 -0.000209913 3 6 0.000396190 0.000434499 0.000246113 4 6 0.000032792 -0.000106778 -0.000037112 5 6 -0.000216294 -0.000088120 -0.000068589 6 6 0.000096831 0.000225633 -0.000068000 7 1 -0.000113265 -0.000026696 0.000012076 8 1 0.000063039 0.000142321 -0.000056061 9 1 0.000079385 0.000057436 0.000053825 10 1 -0.000119354 -0.000092645 0.000024028 11 8 0.001300688 -0.001980493 -0.000619225 12 8 -0.000748479 -0.000287841 -0.001228439 13 16 0.000098272 0.002524420 0.000900713 14 6 -0.000563828 -0.000344896 0.000357145 15 1 0.000116595 -0.000177527 -0.000064155 16 1 -0.000034156 -0.000016994 0.000220344 17 6 -0.000601205 0.000754532 0.001258705 18 1 0.000129899 0.000014920 -0.000234529 19 1 0.000188469 -0.000716520 -0.000513563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002524420 RMS 0.000597342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002306522 RMS 0.000321383 Search for a local minimum. Step number 27 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 DE= -3.02D-05 DEPred=-1.88D-05 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 3.2588D+00 2.6438D-01 Trust test= 1.60D+00 RLast= 8.81D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00641 0.01840 0.01898 0.02000 Eigenvalues --- 0.02020 0.02127 0.02153 0.02203 0.02224 Eigenvalues --- 0.02417 0.04082 0.04960 0.05382 0.06246 Eigenvalues --- 0.07107 0.08637 0.11267 0.12539 0.13304 Eigenvalues --- 0.13895 0.15985 0.16003 0.16007 0.16298 Eigenvalues --- 0.18750 0.21897 0.22071 0.22530 0.23924 Eigenvalues --- 0.24648 0.32692 0.33658 0.33681 0.33714 Eigenvalues --- 0.33923 0.36023 0.37709 0.38326 0.39197 Eigenvalues --- 0.39507 0.40203 0.41788 0.44680 0.45942 Eigenvalues --- 0.47593 0.48601 0.54136 0.64059 1.01891 Eigenvalues --- 1.29708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.25083625D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.08176 -0.92635 -0.66405 0.44869 0.05996 Iteration 1 RMS(Cart)= 0.01765196 RMS(Int)= 0.00019858 Iteration 2 RMS(Cart)= 0.00023797 RMS(Int)= 0.00005480 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63685 -0.00007 0.00057 -0.00008 0.00050 2.63735 R2 2.64447 0.00006 -0.00042 -0.00006 -0.00046 2.64402 R3 2.05629 0.00008 -0.00020 0.00003 -0.00017 2.05612 R4 2.64949 0.00025 -0.00092 -0.00015 -0.00108 2.64841 R5 2.05945 -0.00009 -0.00014 -0.00005 -0.00019 2.05926 R6 2.65937 0.00013 -0.00018 0.00015 -0.00005 2.65932 R7 2.83930 -0.00001 0.00034 -0.00010 0.00028 2.83958 R8 2.65965 0.00011 -0.00041 -0.00026 -0.00068 2.65896 R9 2.80869 0.00004 0.00031 -0.00028 0.00000 2.80868 R10 2.63589 -0.00010 0.00056 -0.00013 0.00044 2.63633 R11 2.05711 0.00000 -0.00022 -0.00001 -0.00023 2.05688 R12 2.05777 0.00012 -0.00017 0.00005 -0.00012 2.05765 R13 3.15669 0.00231 -0.00644 -0.00104 -0.00747 3.14921 R14 2.70586 0.00064 0.00248 0.00039 0.00292 2.70877 R15 2.77525 -0.00146 0.00018 -0.00026 -0.00009 2.77516 R16 3.46985 0.00032 0.00058 0.00132 0.00185 3.47170 R17 2.09493 0.00022 -0.00364 0.00033 -0.00330 2.09163 R18 2.09365 0.00019 0.00012 -0.00015 -0.00003 2.09362 R19 2.09214 0.00006 -0.00088 -0.00020 -0.00108 2.09106 R20 2.10859 -0.00071 0.00004 -0.00045 -0.00042 2.10817 A1 2.09022 0.00004 0.00007 0.00012 0.00020 2.09042 A2 2.09575 0.00007 -0.00045 -0.00004 -0.00049 2.09526 A3 2.09719 -0.00011 0.00038 -0.00008 0.00030 2.09749 A4 2.10204 0.00008 -0.00067 -0.00015 -0.00084 2.10120 A5 2.08854 0.00009 -0.00063 0.00025 -0.00037 2.08816 A6 2.09261 -0.00017 0.00130 -0.00010 0.00121 2.09382 A7 2.09516 -0.00019 0.00084 -0.00005 0.00080 2.09596 A8 2.08844 -0.00013 0.00101 0.00097 0.00207 2.09051 A9 2.09926 0.00032 -0.00188 -0.00093 -0.00292 2.09634 A10 2.07729 0.00006 -0.00012 0.00021 0.00013 2.07742 A11 2.13391 0.00020 -0.00137 -0.00139 -0.00293 2.13098 A12 2.07142 -0.00026 0.00142 0.00120 0.00275 2.07417 A13 2.10478 0.00003 -0.00045 -0.00021 -0.00069 2.10409 A14 2.09221 -0.00012 0.00100 -0.00004 0.00098 2.09319 A15 2.08616 0.00009 -0.00055 0.00025 -0.00029 2.08587 A16 2.09661 -0.00002 0.00026 0.00009 0.00035 2.09696 A17 2.09438 -0.00009 0.00029 -0.00006 0.00022 2.09460 A18 2.09219 0.00010 -0.00054 -0.00002 -0.00057 2.09163 A19 2.06572 -0.00029 0.00340 0.00050 0.00380 2.06952 A20 1.90757 -0.00001 -0.00079 0.00119 0.00047 1.90804 A21 1.77716 -0.00006 0.00163 0.00010 0.00144 1.77859 A22 1.80678 -0.00012 -0.00286 -0.00043 -0.00327 1.80351 A23 1.90881 -0.00014 -0.00185 -0.00151 -0.00344 1.90538 A24 1.96312 -0.00011 0.00099 0.00052 0.00152 1.96464 A25 1.79498 -0.00006 0.00197 0.00005 0.00204 1.79701 A26 1.90215 -0.00008 0.00346 0.00012 0.00355 1.90571 A27 2.02027 0.00000 -0.00445 -0.00153 -0.00622 2.01405 A28 1.94474 0.00002 0.00160 0.00069 0.00237 1.94711 A29 1.90750 -0.00013 0.00011 0.00081 0.00098 1.90849 A30 1.86603 -0.00021 0.00244 -0.00008 0.00247 1.86850 A31 1.88658 0.00009 0.00183 -0.00034 0.00153 1.88811 A32 1.82811 0.00026 -0.00122 0.00062 -0.00063 1.82748 A33 3.86528 -0.00019 0.00444 0.00063 0.00507 3.87035 A34 3.69713 -0.00013 0.00543 0.00017 0.00559 3.70272 A35 2.20318 0.00007 -0.00071 0.00149 0.00083 2.20401 A36 2.02950 0.00021 0.00083 0.00005 0.00092 2.03042 D1 0.01112 0.00001 0.00077 0.00019 0.00097 0.01209 D2 -3.12869 0.00000 0.00121 0.00008 0.00130 -3.12739 D3 -3.13611 0.00002 0.00100 0.00018 0.00118 -3.13492 D4 0.00727 0.00001 0.00144 0.00007 0.00151 0.00879 D5 -0.01280 0.00001 -0.00180 0.00026 -0.00154 -0.01434 D6 3.13051 0.00003 -0.00175 -0.00010 -0.00185 3.12866 D7 3.13443 0.00000 -0.00203 0.00027 -0.00175 3.13267 D8 -0.00545 0.00001 -0.00197 -0.00009 -0.00207 -0.00751 D9 0.00649 -0.00005 0.00164 -0.00066 0.00099 0.00748 D10 -3.10775 -0.00006 0.00301 0.00015 0.00319 -3.10456 D11 -3.13689 -0.00004 0.00121 -0.00055 0.00066 -3.13623 D12 0.03205 -0.00005 0.00258 0.00027 0.00286 0.03491 D13 -0.02213 0.00006 -0.00300 0.00066 -0.00235 -0.02448 D14 3.08294 0.00005 -0.00498 0.00101 -0.00398 3.07896 D15 3.09195 0.00007 -0.00433 -0.00013 -0.00448 3.08747 D16 -0.08617 0.00006 -0.00632 0.00022 -0.00611 -0.09228 D17 2.37335 -0.00025 -0.00514 -0.00705 -0.01220 2.36116 D18 -1.77953 -0.00012 -0.00758 -0.00780 -0.01540 -1.79493 D19 -0.74083 -0.00026 -0.00381 -0.00625 -0.01005 -0.75088 D20 1.38947 -0.00013 -0.00625 -0.00700 -0.01326 1.37622 D21 0.02053 -0.00004 0.00197 -0.00021 0.00177 0.02231 D22 -3.12962 -0.00004 0.00185 -0.00011 0.00175 -3.12788 D23 -3.08586 -0.00004 0.00395 -0.00050 0.00346 -3.08239 D24 0.04717 -0.00004 0.00383 -0.00039 0.00344 0.05061 D25 0.49963 0.00018 0.02269 0.01003 0.03265 0.53229 D26 2.63652 -0.00009 0.02389 0.00930 0.03314 2.66965 D27 -1.63471 0.00017 0.02338 0.01094 0.03432 -1.60038 D28 -2.67837 0.00017 0.02067 0.01036 0.03098 -2.64739 D29 -0.54148 -0.00009 0.02187 0.00963 0.03146 -0.51002 D30 1.47048 0.00016 0.02137 0.01127 0.03265 1.50313 D31 -0.00314 0.00000 0.00041 -0.00025 0.00016 -0.00299 D32 3.13673 -0.00001 0.00036 0.00011 0.00047 3.13720 D33 -3.13620 0.00001 0.00053 -0.00035 0.00018 -3.13603 D34 0.00367 -0.00001 0.00047 0.00001 0.00049 0.00416 D35 1.21145 0.00019 0.01322 0.00744 0.02066 1.23211 D36 -0.69181 0.00035 0.01595 0.00746 0.02350 -0.66831 D37 1.15631 -0.00035 -0.00254 0.00126 -0.00133 1.15497 D38 -3.02508 -0.00025 -0.00597 0.00148 -0.00452 -3.02960 D39 -0.12519 -0.00021 -0.02474 -0.01251 -0.03725 -0.16244 D40 -2.30325 -0.00007 -0.02567 -0.01227 -0.03795 -2.34120 D41 2.02021 -0.00032 -0.02627 -0.01279 -0.03912 1.98110 D42 -2.10486 -0.00014 -0.02352 -0.01369 -0.03717 -2.14203 D43 2.00027 0.00000 -0.02445 -0.01345 -0.03787 1.96240 D44 0.04055 -0.00024 -0.02505 -0.01397 -0.03904 0.00151 Item Value Threshold Converged? Maximum Force 0.002307 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.088275 0.001800 NO RMS Displacement 0.017688 0.001200 NO Predicted change in Energy=-2.243582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.688951 2.292573 0.228002 2 6 0 -2.297271 2.329470 0.326173 3 6 0 -1.620492 3.556475 0.350059 4 6 0 -2.343139 4.762202 0.284052 5 6 0 -3.744228 4.712776 0.164326 6 6 0 -4.411037 3.487642 0.138391 7 1 0 -4.209169 1.337018 0.216185 8 1 0 -1.736026 1.397098 0.382442 9 1 0 -4.316646 5.636261 0.099163 10 1 0 -5.495983 3.463055 0.049492 11 8 0 0.373093 4.547169 -0.528210 12 8 0 0.816061 6.626978 0.897132 13 16 0 0.040982 6.157829 -0.258636 14 6 0 -0.119140 3.579620 0.407875 15 1 0 0.340951 2.636685 0.055335 16 1 0 0.263746 3.815316 1.420436 17 6 0 -1.678469 6.087787 0.384551 18 1 0 -2.254232 6.872361 -0.142110 19 1 0 -1.664697 6.414431 1.451166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395626 0.000000 3 C 2.427112 1.401479 0.000000 4 C 2.813080 2.433529 1.407250 0.000000 5 C 2.421671 2.792853 2.425239 1.407063 0.000000 6 C 1.399153 2.417567 2.799408 2.433500 1.395084 7 H 1.088050 2.156945 3.412501 3.901097 3.408020 8 H 2.153983 1.089715 2.162708 3.420847 3.882547 9 H 3.404534 3.881273 3.414338 2.166308 1.088455 10 H 2.160384 3.404897 3.888252 3.418073 2.154910 11 O 4.706937 3.574773 2.393159 2.843225 4.178440 12 O 6.287283 5.337360 3.957785 3.719382 4.999740 13 S 5.393461 4.523911 3.146116 2.815372 4.073682 14 C 3.798999 2.512729 1.502643 2.521905 3.805866 15 H 4.048251 2.669822 2.186352 3.431395 4.583745 16 H 4.400506 3.156574 2.182442 2.997300 4.295008 17 C 4.297696 3.809366 2.532211 1.486291 2.491287 18 H 4.813508 4.567166 3.411592 2.154598 2.641552 19 H 4.752205 4.284002 3.063055 2.133612 2.979268 6 7 8 9 10 6 C 0.000000 7 H 2.161478 0.000000 8 H 3.403765 2.479453 0.000000 9 H 2.151049 4.302178 4.970950 0.000000 10 H 1.088860 2.490725 4.303058 2.473080 0.000000 11 O 4.945185 5.644140 3.898796 4.855242 5.996257 12 O 6.144401 7.328049 5.842063 5.288001 7.111315 13 S 5.206534 6.444335 5.121845 4.403291 6.165609 14 C 4.301332 4.668441 2.716315 4.684456 5.390034 15 H 4.828293 4.734828 2.440780 5.540089 5.895144 16 H 4.858457 5.253489 3.305192 5.103096 5.931109 17 C 3.779983 5.385406 4.691042 2.691709 4.644878 18 H 4.023284 5.881342 5.524690 2.416549 4.708400 19 H 4.222778 5.812026 5.130389 3.076734 5.035282 11 12 13 14 15 11 O 0.000000 12 O 2.559966 0.000000 13 S 1.666492 1.468553 0.000000 14 C 1.433422 3.224959 2.667778 0.000000 15 H 1.997875 4.105703 3.547819 1.106840 0.000000 16 H 2.084415 2.912789 2.890722 1.107896 1.805168 17 C 2.723150 2.603103 1.837146 2.953464 4.012050 18 H 3.529650 3.250682 2.406686 3.962732 4.971410 19 H 3.399587 2.550743 2.428705 3.393134 4.499149 16 17 18 19 16 H 0.000000 17 C 3.163760 0.000000 18 H 4.257615 1.106540 0.000000 19 H 3.236547 1.115596 1.759483 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168536 0.488830 0.009730 2 6 0 2.038204 1.297430 0.137359 3 6 0 0.758433 0.727079 0.169466 4 6 0 0.605859 -0.669137 0.081977 5 6 0 1.750953 -1.473060 -0.067339 6 6 0 3.021617 -0.898151 -0.101292 7 1 0 4.159826 0.937014 -0.008345 8 1 0 2.154321 2.378483 0.210291 9 1 0 1.648982 -2.553619 -0.149356 10 1 0 3.900124 -1.531652 -0.213174 11 8 0 -1.441031 1.154880 -0.671100 12 8 0 -3.029589 -0.260156 0.752833 13 16 0 -2.144661 -0.334226 -0.416809 14 6 0 -0.451590 1.613495 0.259157 15 1 0 -0.254160 2.648846 -0.078726 16 1 0 -0.884958 1.639484 1.278446 17 6 0 -0.722689 -1.326686 0.189921 18 1 0 -0.744588 -2.290713 -0.352852 19 1 0 -0.915943 -1.596829 1.254924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4140102 0.6893896 0.5692495 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3646732987 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 0.000494 0.000515 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.786136162421E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332988 -0.000103590 0.000065944 2 6 -0.000613359 -0.000480332 -0.000268190 3 6 0.000821682 0.000556807 0.000404911 4 6 -0.000209238 0.000387578 0.000066111 5 6 -0.000288632 -0.000173343 -0.000080232 6 6 0.000041972 0.000343831 -0.000107709 7 1 -0.000164379 -0.000065273 -0.000024231 8 1 0.000136331 0.000140337 -0.000043377 9 1 0.000102036 0.000128866 0.000071684 10 1 -0.000175812 -0.000122220 0.000048629 11 8 0.001366481 -0.003797578 -0.000583334 12 8 -0.000645445 -0.000148995 -0.001140540 13 16 -0.000143990 0.003936614 0.001176978 14 6 -0.000974693 0.000583407 0.000254011 15 1 0.000746007 -0.000647136 -0.000242534 16 1 -0.000052933 -0.000169227 0.000110285 17 6 -0.000619916 0.000160157 0.001118585 18 1 0.000128509 0.000126839 -0.000311968 19 1 0.000212390 -0.000656741 -0.000515021 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936614 RMS 0.000866463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702764 RMS 0.000446990 Search for a local minimum. Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 DE= -4.12D-05 DEPred=-2.24D-05 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.2588D+00 3.9294D-01 Trust test= 1.84D+00 RLast= 1.31D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00116 0.00646 0.01708 0.01885 0.01996 Eigenvalues --- 0.02023 0.02127 0.02154 0.02202 0.02221 Eigenvalues --- 0.02383 0.04162 0.04941 0.05395 0.05930 Eigenvalues --- 0.07025 0.08356 0.11380 0.12485 0.13427 Eigenvalues --- 0.13851 0.15997 0.16003 0.16007 0.16372 Eigenvalues --- 0.18737 0.21925 0.22055 0.22569 0.24264 Eigenvalues --- 0.24577 0.32891 0.33662 0.33681 0.33715 Eigenvalues --- 0.33936 0.36165 0.37669 0.38329 0.38614 Eigenvalues --- 0.40105 0.40327 0.42104 0.45102 0.45500 Eigenvalues --- 0.47528 0.48552 0.54096 0.64266 1.01700 Eigenvalues --- 1.45244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.06271763D-05. DidBck=F Rises=F RFO-DIIS coefs: 4.31125 -4.78734 -0.14302 2.90539 -1.28628 Iteration 1 RMS(Cart)= 0.03794095 RMS(Int)= 0.00089228 Iteration 2 RMS(Cart)= 0.00108954 RMS(Int)= 0.00013760 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00013760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00003 -0.00016 0.00042 0.00029 2.63764 R2 2.64402 0.00021 -0.00014 0.00046 0.00037 2.64439 R3 2.05612 0.00014 0.00011 0.00004 0.00015 2.05626 R4 2.64841 0.00053 -0.00022 -0.00010 -0.00034 2.64807 R5 2.05926 -0.00005 -0.00045 0.00012 -0.00033 2.05894 R6 2.65932 0.00046 -0.00023 0.00026 0.00001 2.65933 R7 2.83958 0.00007 0.00012 -0.00062 -0.00045 2.83914 R8 2.65896 0.00019 -0.00098 0.00065 -0.00036 2.65861 R9 2.80868 -0.00017 -0.00064 -0.00048 -0.00113 2.80755 R10 2.63633 -0.00006 -0.00043 0.00070 0.00030 2.63662 R11 2.05688 0.00005 -0.00033 0.00021 -0.00012 2.05676 R12 2.05765 0.00017 0.00024 0.00005 0.00029 2.05793 R13 3.14921 0.00370 -0.00625 0.00019 -0.00609 3.14312 R14 2.70877 0.00013 0.00473 -0.00102 0.00380 2.71257 R15 2.77516 -0.00129 -0.00235 0.00027 -0.00207 2.77309 R16 3.47170 0.00031 0.00471 0.00116 0.00577 3.47748 R17 2.09163 0.00094 -0.00209 0.00013 -0.00196 2.08966 R18 2.09362 0.00005 0.00014 -0.00064 -0.00050 2.09312 R19 2.09106 0.00017 -0.00133 -0.00013 -0.00146 2.08960 R20 2.10817 -0.00068 -0.00337 0.00045 -0.00292 2.10525 A1 2.09042 0.00006 0.00050 0.00013 0.00065 2.09107 A2 2.09526 0.00009 -0.00011 0.00003 -0.00010 2.09516 A3 2.09749 -0.00015 -0.00038 -0.00016 -0.00055 2.09694 A4 2.10120 0.00013 -0.00091 -0.00021 -0.00117 2.10003 A5 2.08816 0.00013 0.00069 0.00011 0.00083 2.08899 A6 2.09382 -0.00026 0.00021 0.00010 0.00034 2.09415 A7 2.09596 -0.00033 -0.00002 0.00035 0.00035 2.09631 A8 2.09051 -0.00010 0.00291 0.00128 0.00441 2.09492 A9 2.09634 0.00043 -0.00299 -0.00165 -0.00490 2.09144 A10 2.07742 0.00009 0.00112 0.00003 0.00122 2.07864 A11 2.13098 0.00014 -0.00544 -0.00185 -0.00758 2.12339 A12 2.07417 -0.00023 0.00434 0.00181 0.00639 2.08056 A13 2.10409 0.00007 -0.00112 -0.00034 -0.00152 2.10257 A14 2.09319 -0.00020 0.00019 0.00022 0.00044 2.09364 A15 2.08587 0.00013 0.00093 0.00011 0.00107 2.08694 A16 2.09696 -0.00001 0.00043 0.00004 0.00049 2.09745 A17 2.09460 -0.00012 -0.00041 -0.00015 -0.00057 2.09403 A18 2.09163 0.00013 -0.00002 0.00011 0.00008 2.09171 A19 2.06952 -0.00028 0.00630 0.00155 0.00738 2.07691 A20 1.90804 0.00010 0.00204 -0.00102 0.00114 1.90918 A21 1.77859 -0.00032 0.00351 -0.00075 0.00193 1.78053 A22 1.80351 0.00004 -0.00405 -0.00081 -0.00472 1.79879 A23 1.90538 -0.00014 -0.00433 -0.00011 -0.00464 1.90073 A24 1.96464 -0.00022 0.00149 -0.00008 0.00140 1.96604 A25 1.79701 -0.00022 0.00167 -0.00034 0.00139 1.79840 A26 1.90571 -0.00014 0.00366 -0.00062 0.00299 1.90869 A27 2.01405 0.00025 -0.01021 -0.00120 -0.01194 2.00211 A28 1.94711 -0.00003 0.00299 0.00108 0.00415 1.95126 A29 1.90849 -0.00013 0.00300 0.00021 0.00336 1.91185 A30 1.86850 -0.00030 0.00037 0.00029 0.00089 1.86939 A31 1.88811 -0.00006 0.00083 0.00082 0.00174 1.88985 A32 1.82748 0.00028 0.00434 -0.00122 0.00306 1.83054 A33 3.87035 -0.00036 0.00515 -0.00070 0.00439 3.87474 A34 3.70272 -0.00037 0.00533 -0.00096 0.00438 3.70710 A35 2.20401 0.00028 0.00339 -0.00027 0.00325 2.20726 A36 2.03042 0.00019 -0.00011 0.00066 0.00060 2.03102 D1 0.01209 0.00001 0.00150 0.00024 0.00175 0.01384 D2 -3.12739 0.00000 0.00201 -0.00013 0.00191 -3.12548 D3 -3.13492 0.00001 0.00193 0.00023 0.00216 -3.13276 D4 0.00879 0.00001 0.00244 -0.00014 0.00232 0.01110 D5 -0.01434 0.00002 0.00025 -0.00044 -0.00020 -0.01454 D6 3.12866 0.00004 -0.00152 0.00158 0.00005 3.12871 D7 3.13267 0.00001 -0.00019 -0.00043 -0.00061 3.13206 D8 -0.00751 0.00003 -0.00195 0.00159 -0.00036 -0.00787 D9 0.00748 -0.00005 -0.00287 0.00011 -0.00275 0.00473 D10 -3.10456 -0.00004 0.00115 0.00091 0.00212 -3.10244 D11 -3.13623 -0.00005 -0.00338 0.00048 -0.00291 -3.13914 D12 0.03491 -0.00003 0.00064 0.00128 0.00196 0.03687 D13 -0.02448 0.00007 0.00243 -0.00026 0.00214 -0.02234 D14 3.07896 0.00008 0.00374 -0.00045 0.00328 3.08225 D15 3.08747 0.00005 -0.00149 -0.00102 -0.00256 3.08491 D16 -0.09228 0.00006 -0.00018 -0.00120 -0.00142 -0.09369 D17 2.36116 -0.00029 -0.02625 -0.00625 -0.03251 2.32865 D18 -1.79493 -0.00013 -0.03120 -0.00515 -0.03639 -1.83132 D19 -0.75088 -0.00026 -0.02229 -0.00548 -0.02775 -0.77863 D20 1.37622 -0.00010 -0.02724 -0.00439 -0.03162 1.34459 D21 0.02231 -0.00004 -0.00072 0.00006 -0.00062 0.02169 D22 -3.12788 -0.00005 0.00012 -0.00119 -0.00105 -3.12893 D23 -3.08239 -0.00006 -0.00174 0.00032 -0.00142 -3.08381 D24 0.05061 -0.00007 -0.00091 -0.00094 -0.00186 0.04876 D25 0.53229 0.00011 0.04843 0.01305 0.06131 0.59360 D26 2.66965 -0.00014 0.04343 0.01340 0.05669 2.72634 D27 -1.60038 0.00011 0.05225 0.01266 0.06490 -1.53548 D28 -2.64739 0.00013 0.04965 0.01283 0.06235 -2.58504 D29 -0.51002 -0.00012 0.04466 0.01318 0.05773 -0.45230 D30 1.50313 0.00013 0.05347 0.01244 0.06594 1.56906 D31 -0.00299 0.00000 -0.00063 0.00028 -0.00036 -0.00335 D32 3.13720 -0.00002 0.00113 -0.00173 -0.00061 3.13659 D33 -3.13603 0.00001 -0.00147 0.00154 0.00008 -3.13595 D34 0.00416 -0.00001 0.00030 -0.00048 -0.00018 0.00398 D35 1.23211 0.00023 0.04629 0.00982 0.05602 1.28813 D36 -0.66831 0.00029 0.04854 0.01141 0.06003 -0.60828 D37 1.15497 -0.00042 -0.00928 -0.00084 -0.01036 1.14462 D38 -3.02960 -0.00012 -0.01090 -0.00084 -0.01188 -3.04148 D39 -0.16244 -0.00021 -0.06515 -0.01646 -0.08166 -0.24411 D40 -2.34120 -0.00010 -0.06210 -0.01726 -0.07943 -2.42064 D41 1.98110 -0.00025 -0.06770 -0.01638 -0.08421 1.89688 D42 -2.14203 -0.00022 -0.06724 -0.01482 -0.08200 -2.22403 D43 1.96240 -0.00011 -0.06418 -0.01562 -0.07977 1.88263 D44 0.00151 -0.00026 -0.06979 -0.01474 -0.08454 -0.08304 Item Value Threshold Converged? Maximum Force 0.003703 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.205863 0.001800 NO RMS Displacement 0.038078 0.001200 NO Predicted change in Energy=-4.680716D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.691319 2.291296 0.209586 2 6 0 -2.300568 2.326178 0.322691 3 6 0 -1.624638 3.552989 0.363728 4 6 0 -2.346341 4.759235 0.296715 5 6 0 -3.745896 4.712514 0.161218 6 6 0 -4.412192 3.487337 0.120120 7 1 0 -4.212239 1.336243 0.186416 8 1 0 -1.739976 1.393502 0.377025 9 1 0 -4.316775 5.636882 0.096139 10 1 0 -5.496291 3.463083 0.019682 11 8 0 0.367936 4.532534 -0.522407 12 8 0 0.828710 6.679717 0.788194 13 16 0 0.017861 6.144838 -0.311741 14 6 0 -0.124207 3.582751 0.434760 15 1 0 0.341768 2.634714 0.107819 16 1 0 0.249845 3.847105 1.443248 17 6 0 -1.672763 6.078436 0.411947 18 1 0 -2.262364 6.883540 -0.064396 19 1 0 -1.605201 6.369855 1.485082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395778 0.000000 3 C 2.426273 1.401297 0.000000 4 C 2.811988 2.433626 1.407257 0.000000 5 C 2.422316 2.794575 2.425953 1.406875 0.000000 6 C 1.399349 2.418322 2.798949 2.432417 1.395241 7 H 1.088128 2.157088 3.411903 3.900079 3.408419 8 H 2.154486 1.089542 2.162606 3.420860 3.884087 9 H 3.405438 3.882934 3.414940 2.166358 1.088390 10 H 2.160341 3.405439 3.887950 3.417447 2.155225 11 O 4.694307 3.564143 2.390627 2.844232 4.174129 12 O 6.326427 5.381670 3.996937 3.743093 5.018964 13 S 5.373973 4.512182 3.141933 2.807057 4.054764 14 C 3.800374 2.515568 1.502406 2.518143 3.803659 15 H 4.048960 2.668952 2.185285 3.431501 4.585750 16 H 4.413076 3.173874 2.183015 2.981057 4.284680 17 C 4.296271 3.805462 2.526365 1.485691 2.495293 18 H 4.817227 4.573930 3.417974 2.156415 2.639151 19 H 4.755357 4.264506 3.031921 2.134386 3.013631 6 7 8 9 10 6 C 0.000000 7 H 2.161385 0.000000 8 H 3.404539 2.480261 0.000000 9 H 2.151795 4.302857 4.972431 0.000000 10 H 1.089012 2.489988 4.303576 2.474370 0.000000 11 O 4.935069 5.629983 3.886618 4.852701 5.985545 12 O 6.172897 7.370618 5.891627 5.295513 7.137435 13 S 5.184032 6.423745 5.112689 4.383316 6.140646 14 C 4.300572 4.671239 2.721554 4.680998 5.389424 15 H 4.829830 4.736157 2.438594 5.542127 5.897194 16 H 4.859495 5.272026 3.334125 5.086455 5.932293 17 C 3.781987 5.384069 4.685546 2.699167 4.649012 18 H 4.023680 5.885357 5.532473 2.408430 4.707959 19 H 4.248674 5.815534 5.100004 3.133536 5.073195 11 12 13 14 15 11 O 0.000000 12 O 2.557416 0.000000 13 S 1.663267 1.467456 0.000000 14 C 1.435431 3.259472 2.672403 0.000000 15 H 1.999898 4.130625 3.549918 1.105802 0.000000 16 H 2.085080 2.964434 2.900583 1.107632 1.806021 17 C 2.725304 2.600089 1.840202 2.937173 4.001256 18 H 3.557454 3.212971 2.409623 3.964350 4.986349 19 H 3.361403 2.550605 2.431776 3.326329 4.431571 16 17 18 19 16 H 0.000000 17 C 3.120712 0.000000 18 H 4.219492 1.105768 0.000000 19 H 3.131647 1.114050 1.759720 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169263 0.480145 -0.019643 2 6 0 2.044914 1.294067 0.127212 3 6 0 0.764674 0.727663 0.188892 4 6 0 0.605684 -0.668280 0.108652 5 6 0 1.743731 -1.477859 -0.060844 6 6 0 3.015320 -0.906914 -0.122345 7 1 0 4.161899 0.924178 -0.058757 8 1 0 2.165859 2.374945 0.191835 9 1 0 1.635771 -2.558236 -0.136486 10 1 0 3.889715 -1.543560 -0.249078 11 8 0 -1.432178 1.167013 -0.645321 12 8 0 -3.072224 -0.276840 0.683555 13 16 0 -2.126847 -0.329891 -0.437549 14 6 0 -0.444664 1.612640 0.296323 15 1 0 -0.247335 2.652915 -0.022559 16 1 0 -0.880743 1.617150 1.314489 17 6 0 -0.727113 -1.310466 0.244770 18 1 0 -0.756673 -2.302456 -0.242883 19 1 0 -0.934566 -1.514029 1.320239 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4233918 0.6890365 0.5686615 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.3430558617 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000646 0.001020 0.001084 Ang= -0.19 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) = -0.787287495635E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000308685 -0.000058789 0.000080801 2 6 -0.000688612 -0.000345004 -0.000219616 3 6 0.000781042 0.000280521 0.000341011 4 6 -0.000568546 0.000736333 0.000105654 5 6 -0.000108566 -0.000277393 -0.000043026 6 6 0.000057948 0.000320574 -0.000051310 7 1 -0.000133414 -0.000051178 -0.000069596 8 1 0.000140468 0.000075814 0.000000493 9 1 0.000101300 0.000109904 0.000049543 10 1 -0.000111860 -0.000095615 0.000039941 11 8 0.001177225 -0.005542194 -0.000294400 12 8 -0.000196044 0.000218113 -0.000597451 13 16 -0.000835722 0.004881323 0.001150155 14 6 -0.000970569 0.001507457 -0.000102855 15 1 0.001113548 -0.000831777 -0.000297704 16 1 -0.000021622 -0.000297336 0.000013340 17 6 -0.000195924 -0.000653626 0.000206011 18 1 0.000030317 0.000321707 -0.000151175 19 1 0.000120345 -0.000298833 -0.000159817 ------------------------------------------------------------------- Cartesian Forces: Max 0.005542194 RMS 0.001086646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004876079 RMS 0.000546878 Search for a local minimum. Step number 29 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -1.15D-04 DEPred=-4.68D-05 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-01 DXNew= 3.2588D+00 8.2091D-01 Trust test= 2.46D+00 RLast= 2.74D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00066 0.00645 0.01476 0.01886 0.01987 Eigenvalues --- 0.02023 0.02127 0.02154 0.02199 0.02213 Eigenvalues --- 0.02350 0.04302 0.04842 0.05384 0.05574 Eigenvalues --- 0.07052 0.08163 0.11380 0.12443 0.13446 Eigenvalues --- 0.13909 0.15997 0.16002 0.16006 0.16195 Eigenvalues --- 0.18753 0.21991 0.22309 0.22633 0.24232 Eigenvalues --- 0.24571 0.32910 0.33661 0.33682 0.33710 Eigenvalues --- 0.33945 0.36208 0.37342 0.37854 0.38426 Eigenvalues --- 0.40113 0.40440 0.41969 0.44855 0.45970 Eigenvalues --- 0.47650 0.48538 0.54358 0.61776 0.96996 Eigenvalues --- 1.39911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-3.25269170D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.71600 -5.47436 2.27758 1.07036 -0.58957 Iteration 1 RMS(Cart)= 0.06407046 RMS(Int)= 0.00256545 Iteration 2 RMS(Cart)= 0.00309834 RMS(Int)= 0.00049672 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00049671 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63764 -0.00009 -0.00037 -0.00054 -0.00080 2.63683 R2 2.64439 0.00012 0.00206 -0.00120 0.00106 2.64544 R3 2.05626 0.00011 0.00077 -0.00031 0.00046 2.05672 R4 2.64807 0.00048 0.00145 -0.00098 0.00038 2.64845 R5 2.05894 0.00001 -0.00031 0.00002 -0.00030 2.05864 R6 2.65933 0.00066 0.00041 0.00005 0.00030 2.65963 R7 2.83914 0.00021 -0.00187 0.00087 -0.00083 2.83831 R8 2.65861 -0.00002 0.00076 -0.00198 -0.00132 2.65729 R9 2.80755 -0.00024 -0.00308 -0.00030 -0.00349 2.80406 R10 2.63662 -0.00013 -0.00014 -0.00086 -0.00091 2.63572 R11 2.05676 0.00004 0.00034 -0.00051 -0.00016 2.05660 R12 2.05793 0.00011 0.00099 -0.00051 0.00048 2.05842 R13 3.14312 0.00488 0.00230 0.00214 0.00442 3.14754 R14 2.71257 -0.00064 0.00206 -0.00075 0.00164 2.71421 R15 2.77309 -0.00048 -0.00465 0.00022 -0.00443 2.76866 R16 3.47748 0.00003 0.01066 0.00044 0.01077 3.48825 R17 2.08966 0.00127 0.00351 -0.00113 0.00238 2.09204 R18 2.09312 -0.00007 -0.00145 0.00024 -0.00121 2.09191 R19 2.08960 0.00028 -0.00106 -0.00001 -0.00106 2.08853 R20 2.10525 -0.00022 -0.00588 0.00097 -0.00491 2.10034 A1 2.09107 0.00005 0.00122 0.00001 0.00129 2.09235 A2 2.09516 0.00007 0.00088 -0.00010 0.00075 2.09591 A3 2.09694 -0.00013 -0.00210 0.00010 -0.00204 2.09491 A4 2.10003 0.00013 -0.00098 -0.00040 -0.00160 2.09843 A5 2.08899 0.00010 0.00305 -0.00044 0.00272 2.09172 A6 2.09415 -0.00023 -0.00207 0.00084 -0.00112 2.09303 A7 2.09631 -0.00037 -0.00094 0.00015 -0.00069 2.09562 A8 2.09492 -0.00002 0.00694 0.00130 0.00913 2.10405 A9 2.09144 0.00039 -0.00622 -0.00142 -0.00864 2.08280 A10 2.07864 0.00005 0.00277 -0.00007 0.00291 2.08155 A11 2.12339 0.00015 -0.01292 -0.00099 -0.01513 2.10826 A12 2.08056 -0.00019 0.01036 0.00103 0.01239 2.09296 A13 2.10257 0.00012 -0.00227 -0.00001 -0.00254 2.10003 A14 2.09364 -0.00021 -0.00116 0.00030 -0.00073 2.09290 A15 2.08694 0.00009 0.00342 -0.00028 0.00327 2.09022 A16 2.09745 0.00001 0.00040 0.00031 0.00076 2.09820 A17 2.09403 -0.00010 -0.00192 0.00011 -0.00184 2.09219 A18 2.09171 0.00009 0.00152 -0.00041 0.00109 2.09279 A19 2.07691 -0.00025 0.00910 0.00061 0.00811 2.08502 A20 1.90918 0.00026 0.00277 0.00049 0.00373 1.91291 A21 1.78053 -0.00057 0.00026 0.00033 -0.00224 1.77829 A22 1.79879 0.00030 -0.00378 0.00141 -0.00184 1.79694 A23 1.90073 -0.00010 -0.00426 -0.00019 -0.00504 1.89569 A24 1.96604 -0.00024 0.00016 -0.00012 0.00002 1.96606 A25 1.79840 -0.00034 -0.00148 -0.00063 -0.00192 1.79648 A26 1.90869 -0.00018 -0.00142 0.00048 -0.00113 1.90757 A27 2.00211 0.00046 -0.01534 -0.00253 -0.01990 1.98221 A28 1.95126 -0.00006 0.00520 0.00168 0.00732 1.95857 A29 1.91185 -0.00011 0.00640 0.00057 0.00749 1.91934 A30 1.86939 -0.00029 -0.00335 0.00180 -0.00067 1.86872 A31 1.88985 -0.00017 0.00056 0.00096 0.00189 1.89174 A32 1.83054 0.00014 0.00839 -0.00249 0.00566 1.83620 A33 3.87474 -0.00042 -0.00127 0.00037 -0.00111 3.87363 A34 3.70710 -0.00052 -0.00291 -0.00015 -0.00304 3.70405 A35 2.20726 0.00038 0.00671 -0.00008 0.00708 2.21435 A36 2.03102 0.00013 -0.00029 0.00072 0.00058 2.03161 D1 0.01384 -0.00001 0.00209 -0.00126 0.00089 0.01472 D2 -3.12548 -0.00001 0.00139 -0.00038 0.00109 -3.12439 D3 -3.13276 -0.00002 0.00251 -0.00205 0.00047 -3.13229 D4 0.01110 -0.00002 0.00181 -0.00117 0.00068 0.01178 D5 -0.01454 0.00002 0.00316 0.00030 0.00344 -0.01111 D6 3.12871 0.00003 0.00497 -0.00225 0.00267 3.13138 D7 3.13206 0.00003 0.00272 0.00109 0.00384 3.13590 D8 -0.00787 0.00004 0.00453 -0.00146 0.00308 -0.00479 D9 0.00473 -0.00002 -0.00918 0.00200 -0.00717 -0.00244 D10 -3.10244 -0.00001 -0.00185 0.00104 -0.00064 -3.10308 D11 -3.13914 -0.00003 -0.00848 0.00112 -0.00737 3.13667 D12 0.03687 -0.00002 -0.00114 0.00016 -0.00084 0.03603 D13 -0.02234 0.00004 0.01084 -0.00177 0.00899 -0.01334 D14 3.08225 0.00005 0.01752 -0.00252 0.01502 3.09727 D15 3.08491 0.00002 0.00378 -0.00076 0.00289 3.08780 D16 -0.09369 0.00003 0.01046 -0.00151 0.00892 -0.08478 D17 2.32865 -0.00027 -0.05536 -0.00377 -0.05901 2.26964 D18 -1.83132 -0.00008 -0.05709 -0.00306 -0.06026 -1.89158 D19 -0.77863 -0.00024 -0.04816 -0.00476 -0.05268 -0.83131 D20 1.34459 -0.00005 -0.04989 -0.00405 -0.05394 1.29066 D21 0.02169 -0.00002 -0.00564 0.00083 -0.00471 0.01698 D22 -3.12893 -0.00003 -0.00703 0.00251 -0.00445 -3.13337 D23 -3.08381 -0.00004 -0.01161 0.00160 -0.01009 -3.09390 D24 0.04876 -0.00005 -0.01300 0.00328 -0.00983 0.03893 D25 0.59360 0.00003 0.07965 0.01210 0.09120 0.68480 D26 2.72634 -0.00006 0.06754 0.01391 0.08098 2.80732 D27 -1.53548 0.00001 0.08481 0.01220 0.09706 -1.43843 D28 -2.58504 0.00004 0.08616 0.01133 0.09706 -2.48798 D29 -0.45230 -0.00004 0.07406 0.01314 0.08684 -0.36546 D30 1.56906 0.00003 0.09132 0.01143 0.10292 1.67198 D31 -0.00335 -0.00001 -0.00133 -0.00010 -0.00149 -0.00484 D32 3.13659 -0.00001 -0.00314 0.00245 -0.00073 3.13586 D33 -3.13595 0.00000 0.00008 -0.00178 -0.00173 -3.13768 D34 0.00398 -0.00001 -0.00173 0.00077 -0.00097 0.00302 D35 1.28813 0.00027 0.09199 0.01352 0.10512 1.39325 D36 -0.60828 0.00010 0.09513 0.01164 0.10690 -0.50138 D37 1.14462 -0.00037 -0.02020 -0.00257 -0.02364 1.12097 D38 -3.04148 0.00002 -0.01624 -0.00332 -0.02004 -3.06151 D39 -0.24411 -0.00010 -0.11955 -0.01547 -0.13504 -0.37914 D40 -2.42064 -0.00012 -0.11300 -0.01729 -0.13040 -2.55103 D41 1.89688 -0.00006 -0.12136 -0.01574 -0.13749 1.75939 D42 -2.22403 -0.00029 -0.12136 -0.01657 -0.13767 -2.36170 D43 1.88263 -0.00031 -0.11481 -0.01839 -0.13303 1.74960 D44 -0.08304 -0.00024 -0.12316 -0.01685 -0.14013 -0.22317 Item Value Threshold Converged? Maximum Force 0.004876 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.364910 0.001800 NO RMS Displacement 0.064470 0.001200 NO Predicted change in Energy=-4.833481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.694589 2.290331 0.174357 2 6 0 -2.306301 2.321088 0.311174 3 6 0 -1.631644 3.547212 0.386375 4 6 0 -2.352780 4.754076 0.321121 5 6 0 -3.749535 4.712599 0.163984 6 6 0 -4.414258 3.488412 0.094210 7 1 0 -4.216981 1.336807 0.124898 8 1 0 -1.745262 1.388423 0.357310 9 1 0 -4.316783 5.639479 0.104562 10 1 0 -5.497018 3.464178 -0.022188 11 8 0 0.364781 4.504423 -0.504769 12 8 0 0.837588 6.768243 0.595092 13 16 0 -0.024884 6.120167 -0.396214 14 6 0 -0.133454 3.589570 0.484050 15 1 0 0.350684 2.634201 0.203933 16 1 0 0.219772 3.898478 1.486665 17 6 0 -1.661589 6.060240 0.455234 18 1 0 -2.265517 6.895532 0.056441 19 1 0 -1.506878 6.299291 1.529590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395353 0.000000 3 C 2.424962 1.401497 0.000000 4 C 2.809275 2.433452 1.407415 0.000000 5 C 2.422913 2.797126 2.427560 1.406178 0.000000 6 C 1.399909 2.419339 2.798528 2.429626 1.394761 7 H 1.088370 2.157361 3.411484 3.897624 3.408226 8 H 2.155640 1.089384 2.161972 3.420235 3.886468 9 H 3.407167 3.885414 3.415695 2.165212 1.088305 10 H 2.159930 3.405651 3.887793 3.415835 2.155670 11 O 4.673531 3.545051 2.386651 2.851238 4.173508 12 O 6.385087 5.453607 4.063953 3.782906 5.045119 13 S 5.334784 4.487566 3.132765 2.792825 4.020957 14 C 3.803368 2.521942 1.501968 2.511579 3.799957 15 H 4.059969 2.677519 2.190091 3.437487 4.597078 16 H 4.430633 3.201715 2.182147 2.951028 4.262356 17 C 4.292341 3.797059 2.514150 1.483845 2.502095 18 H 4.823280 4.581712 3.423726 2.159515 2.641793 19 H 4.763874 4.236710 2.982691 2.136268 3.067896 6 7 8 9 10 6 C 0.000000 7 H 2.160848 0.000000 8 H 3.406276 2.483158 0.000000 9 H 2.153300 4.303878 4.974744 0.000000 10 H 1.089268 2.487134 4.304469 2.478095 0.000000 11 O 4.922425 5.605606 3.860688 4.855582 5.972913 12 O 6.212090 7.434397 5.972446 5.299271 7.171131 13 S 5.141328 6.381674 5.090863 4.347670 6.094130 14 C 4.299708 4.677512 2.731123 4.674011 5.388860 15 H 4.842147 4.749004 2.443046 5.552190 5.910636 16 H 4.856060 5.301070 3.381889 5.051893 5.928485 17 C 3.784418 5.380517 4.673592 2.711100 4.655962 18 H 4.028273 5.891717 5.539805 2.405759 4.714125 19 H 4.291179 5.826154 5.054472 3.218948 5.134891 11 12 13 14 15 11 O 0.000000 12 O 2.560884 0.000000 13 S 1.665609 1.465111 0.000000 14 C 1.436300 3.325540 2.681524 0.000000 15 H 2.000046 4.180955 3.557131 1.107061 0.000000 16 H 2.086626 3.067923 2.922497 1.106991 1.805806 17 C 2.729167 2.601291 1.845903 2.905208 3.981223 18 H 3.598727 3.152080 2.413820 3.957010 5.002520 19 H 3.295949 2.567045 2.436619 3.212792 4.317498 16 17 18 19 16 H 0.000000 17 C 3.045748 0.000000 18 H 4.147835 1.105205 0.000000 19 H 2.957544 1.111450 1.761024 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167103 0.464472 -0.075317 2 6 0 2.054745 1.287863 0.102714 3 6 0 0.774765 0.729171 0.219805 4 6 0 0.605933 -0.666587 0.155214 5 6 0 1.730840 -1.486592 -0.043567 6 6 0 3.001965 -0.923382 -0.154907 7 1 0 4.161023 0.900307 -0.157290 8 1 0 2.182109 2.368809 0.148450 9 1 0 1.611466 -2.566703 -0.102867 10 1 0 3.869338 -1.565336 -0.303448 11 8 0 -1.419725 1.194470 -0.594943 12 8 0 -3.138680 -0.312751 0.559009 13 16 0 -2.094544 -0.323074 -0.468718 14 6 0 -0.432961 1.610671 0.362152 15 1 0 -0.242073 2.663791 0.079162 16 1 0 -0.866706 1.578300 1.380114 17 6 0 -0.733992 -1.278754 0.333112 18 1 0 -0.780040 -2.307538 -0.068087 19 1 0 -0.965572 -1.377377 1.415685 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4301739 0.6890926 0.5682424 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2672350206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001222 0.001510 0.001744 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788864757633E-01 A.U. after 17 cycles NFock= 16 Conv=0.82D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195814 -0.000061008 0.000003947 2 6 0.000116972 0.000068302 0.000028765 3 6 0.000309996 -0.000602299 0.000086619 4 6 -0.000381517 0.000636230 0.000178798 5 6 0.000121476 0.000153556 -0.000010983 6 6 -0.000220700 -0.000202516 -0.000048943 7 1 -0.000004865 -0.000037118 -0.000041071 8 1 0.000033590 -0.000047767 0.000059200 9 1 -0.000038458 0.000045167 0.000001264 10 1 -0.000025340 0.000012613 0.000024899 11 8 0.000845621 -0.005087616 0.000310746 12 8 0.000390222 0.000557415 0.000196202 13 16 -0.001961968 0.004031940 0.000737956 14 6 -0.000293285 0.001193017 -0.000724266 15 1 0.000494947 -0.000355131 -0.000069266 16 1 0.000097565 -0.000227538 -0.000010556 17 6 0.000832155 -0.000655999 -0.001417452 18 1 -0.000055017 0.000356991 0.000279071 19 1 -0.000065579 0.000221760 0.000415071 ------------------------------------------------------------------- Cartesian Forces: Max 0.005087616 RMS 0.000983550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004456094 RMS 0.000495919 Search for a local minimum. Step number 30 out of a maximum of 110 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 29 30 DE= -1.58D-04 DEPred=-4.83D-05 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 3.2588D+00 1.3444D+00 Trust test= 3.26D+00 RLast= 4.48D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00096 0.00651 0.01315 0.01890 0.01979 Eigenvalues --- 0.02022 0.02128 0.02154 0.02198 0.02203 Eigenvalues --- 0.02347 0.04301 0.04624 0.05339 0.05458 Eigenvalues --- 0.07060 0.08218 0.11212 0.12343 0.13394 Eigenvalues --- 0.13644 0.15837 0.16002 0.16004 0.16020 Eigenvalues --- 0.18769 0.21766 0.22021 0.22576 0.23764 Eigenvalues --- 0.24560 0.32588 0.33655 0.33681 0.33710 Eigenvalues --- 0.33901 0.34912 0.36283 0.37787 0.38324 Eigenvalues --- 0.39787 0.40329 0.40963 0.44097 0.45497 Eigenvalues --- 0.47629 0.48378 0.48939 0.55356 0.71765 Eigenvalues --- 1.02732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-3.51177378D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12880 0.14302 -2.82061 3.24188 -0.69308 Iteration 1 RMS(Cart)= 0.01895964 RMS(Int)= 0.00076372 Iteration 2 RMS(Cart)= 0.00025740 RMS(Int)= 0.00073726 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00026 -0.00089 0.00024 -0.00083 2.63601 R2 2.64544 0.00008 0.00106 -0.00024 0.00051 2.64596 R3 2.05672 0.00004 0.00040 -0.00015 0.00025 2.05697 R4 2.64845 0.00006 0.00205 -0.00078 0.00140 2.64984 R5 2.05864 0.00006 0.00032 -0.00007 0.00025 2.05889 R6 2.65963 0.00084 0.00035 0.00020 0.00092 2.66055 R7 2.83831 0.00016 -0.00067 0.00052 -0.00055 2.83775 R8 2.65729 0.00011 0.00103 0.00010 0.00130 2.65859 R9 2.80406 0.00019 -0.00076 0.00089 0.00056 2.80462 R10 2.63572 0.00031 -0.00077 0.00027 -0.00062 2.63509 R11 2.05660 0.00006 0.00040 -0.00008 0.00032 2.05692 R12 2.05842 0.00002 0.00031 -0.00016 0.00015 2.05857 R13 3.14754 0.00446 0.01286 0.00389 0.01659 3.16413 R14 2.71421 -0.00098 -0.00501 -0.00040 -0.00608 2.70814 R15 2.76866 0.00061 -0.00033 -0.00038 -0.00070 2.76795 R16 3.48825 -0.00079 -0.00155 -0.00055 -0.00151 3.48674 R17 2.09204 0.00054 0.00633 -0.00199 0.00433 2.09637 R18 2.09191 -0.00004 -0.00030 0.00065 0.00036 2.09227 R19 2.08853 0.00020 0.00163 -0.00001 0.00162 2.09015 R20 2.10034 0.00044 0.00014 0.00037 0.00051 2.10085 A1 2.09235 0.00003 -0.00012 0.00004 -0.00019 2.09216 A2 2.09591 -0.00002 0.00094 -0.00021 0.00079 2.09671 A3 2.09491 0.00000 -0.00082 0.00017 -0.00060 2.09431 A4 2.09843 0.00009 0.00117 -0.00003 0.00146 2.09989 A5 2.09172 -0.00004 0.00106 -0.00047 0.00043 2.09215 A6 2.09303 -0.00005 -0.00223 0.00050 -0.00189 2.09115 A7 2.09562 -0.00008 -0.00150 0.00028 -0.00135 2.09427 A8 2.10405 -0.00002 -0.00213 -0.00057 -0.00403 2.10001 A9 2.08280 0.00010 0.00368 0.00036 0.00553 2.08833 A10 2.08155 -0.00013 0.00025 -0.00023 -0.00046 2.08109 A11 2.10826 0.00024 0.00227 0.00064 0.00513 2.11339 A12 2.09296 -0.00012 -0.00241 -0.00042 -0.00459 2.08837 A13 2.10003 0.00009 0.00076 -0.00003 0.00117 2.10120 A14 2.09290 -0.00004 -0.00180 0.00056 -0.00145 2.09145 A15 2.09022 -0.00005 0.00103 -0.00053 0.00028 2.09050 A16 2.09820 0.00000 -0.00045 -0.00005 -0.00056 2.09764 A17 2.09219 0.00001 -0.00067 0.00024 -0.00040 2.09179 A18 2.09279 -0.00002 0.00112 -0.00019 0.00096 2.09375 A19 2.08502 -0.00018 -0.00373 0.00040 -0.00170 2.08332 A20 1.91291 0.00029 -0.00037 -0.00124 -0.00241 1.91050 A21 1.77829 -0.00042 -0.00275 0.00167 0.00290 1.78119 A22 1.79694 0.00030 0.00504 0.00129 0.00586 1.80281 A23 1.89569 0.00003 0.00576 0.00182 0.00846 1.90415 A24 1.96606 -0.00002 -0.00266 -0.00003 -0.00275 1.96331 A25 1.79648 -0.00011 -0.00397 0.00044 -0.00378 1.79270 A26 1.90757 -0.00015 -0.00651 0.00148 -0.00480 1.90276 A27 1.98221 0.00039 0.00748 -0.00172 0.00896 1.99117 A28 1.95857 0.00002 -0.00253 0.00067 -0.00279 1.95578 A29 1.91934 -0.00011 -0.00049 -0.00054 -0.00181 1.91753 A30 1.86872 -0.00008 -0.00419 0.00159 -0.00408 1.86464 A31 1.89174 -0.00010 -0.00238 0.00143 -0.00144 1.89030 A32 1.83620 -0.00016 0.00146 -0.00133 0.00052 1.83672 A33 3.87363 -0.00018 -0.00918 0.00144 -0.00756 3.86607 A34 3.70405 -0.00026 -0.01049 0.00191 -0.00859 3.69547 A35 2.21435 0.00012 -0.00028 -0.00277 -0.00362 2.21072 A36 2.03161 -0.00006 -0.00214 0.00010 -0.00237 2.02924 D1 0.01472 -0.00001 -0.00160 -0.00016 -0.00181 0.01291 D2 -3.12439 -0.00002 -0.00198 -0.00063 -0.00276 -3.12715 D3 -3.13229 -0.00002 -0.00211 0.00024 -0.00185 -3.13414 D4 0.01178 -0.00003 -0.00250 -0.00023 -0.00280 0.00898 D5 -0.01111 0.00000 0.00306 -0.00069 0.00243 -0.00868 D6 3.13138 0.00001 0.00367 -0.00055 0.00317 3.13455 D7 3.13590 0.00000 0.00357 -0.00109 0.00246 3.13837 D8 -0.00479 0.00002 0.00418 -0.00095 0.00321 -0.00159 D9 -0.00244 0.00003 -0.00252 0.00143 -0.00112 -0.00356 D10 -3.10308 0.00002 -0.00489 -0.00049 -0.00573 -3.10881 D11 3.13667 0.00003 -0.00213 0.00191 -0.00017 3.13650 D12 0.03603 0.00002 -0.00450 -0.00001 -0.00478 0.03125 D13 -0.01334 -0.00003 0.00513 -0.00184 0.00343 -0.00991 D14 3.09727 -0.00003 0.00869 -0.00214 0.00651 3.10377 D15 3.08780 -0.00002 0.00744 0.00003 0.00779 3.09559 D16 -0.08478 -0.00002 0.01100 -0.00027 0.01086 -0.07392 D17 2.26964 -0.00003 0.01234 0.00257 0.01488 2.28452 D18 -1.89158 0.00005 0.01757 0.00297 0.02073 -1.87085 D19 -0.83131 -0.00003 0.01005 0.00066 0.01045 -0.82086 D20 1.29066 0.00004 0.01527 0.00107 0.01630 1.30696 D21 0.01698 0.00001 -0.00366 0.00100 -0.00282 0.01416 D22 -3.13337 0.00000 -0.00360 0.00077 -0.00291 -3.13628 D23 -3.09390 0.00001 -0.00723 0.00127 -0.00603 -3.09993 D24 0.03893 0.00000 -0.00718 0.00105 -0.00611 0.03281 D25 0.68480 -0.00006 -0.03913 0.00250 -0.03570 0.64909 D26 2.80732 0.00015 -0.04107 0.00382 -0.03655 2.77078 D27 -1.43843 -0.00011 -0.04096 0.00224 -0.03876 -1.47718 D28 -2.48798 -0.00006 -0.03551 0.00221 -0.03254 -2.52053 D29 -0.36546 0.00014 -0.03745 0.00353 -0.03339 -0.39884 D30 1.67198 -0.00012 -0.03734 0.00195 -0.03560 1.63638 D31 -0.00484 0.00000 -0.00041 0.00027 -0.00009 -0.00493 D32 3.13586 -0.00001 -0.00102 0.00013 -0.00083 3.13503 D33 -3.13768 0.00001 -0.00044 0.00049 0.00000 -3.13768 D34 0.00302 0.00000 -0.00105 0.00035 -0.00074 0.00228 D35 1.39325 0.00017 -0.01517 0.01025 -0.00469 1.38855 D36 -0.50138 -0.00007 -0.01944 0.00849 -0.01170 -0.51308 D37 1.12097 -0.00024 -0.00434 -0.00693 -0.01048 1.11050 D38 -3.06151 -0.00005 0.00214 -0.00927 -0.00665 -3.06816 D39 -0.37914 0.00014 0.03877 -0.00578 0.03287 -0.34627 D40 -2.55103 -0.00010 0.04009 -0.00666 0.03347 -2.51756 D41 1.75939 0.00018 0.04153 -0.00659 0.03554 1.79493 D42 -2.36170 -0.00013 0.03846 -0.00544 0.03250 -2.32920 D43 1.74960 -0.00036 0.03978 -0.00632 0.03310 1.78270 D44 -0.22317 -0.00008 0.04121 -0.00624 0.03517 -0.18799 Item Value Threshold Converged? Maximum Force 0.004456 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.091070 0.001800 NO RMS Displacement 0.018952 0.001200 NO Predicted change in Energy=-3.425472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.693962 2.290547 0.179019 2 6 0 -2.305335 2.322513 0.307397 3 6 0 -1.629218 3.548885 0.379145 4 6 0 -2.351826 4.755618 0.317316 5 6 0 -3.750434 4.712349 0.171391 6 6 0 -4.415307 3.488384 0.105859 7 1 0 -4.216430 1.336861 0.130572 8 1 0 -1.742789 1.390465 0.350737 9 1 0 -4.318158 5.639477 0.117543 10 1 0 -5.499103 3.462996 -0.001015 11 8 0 0.379494 4.505235 -0.496963 12 8 0 0.837946 6.759936 0.638634 13 16 0 -0.011237 6.128763 -0.374266 14 6 0 -0.131021 3.584148 0.474996 15 1 0 0.351506 2.628829 0.183113 16 1 0 0.222130 3.873342 1.483708 17 6 0 -1.666398 6.066389 0.438728 18 1 0 -2.266002 6.890119 0.008249 19 1 0 -1.538503 6.327895 1.511661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394915 0.000000 3 C 2.426238 1.402237 0.000000 4 C 2.810166 2.433569 1.407903 0.000000 5 C 2.422473 2.796091 2.428244 1.406866 0.000000 6 C 1.400180 2.419060 2.800114 2.430751 1.394432 7 H 1.088502 2.157559 3.412990 3.898657 3.407746 8 H 2.155622 1.089518 2.161592 3.419985 3.885578 9 H 3.407159 3.884552 3.416051 2.165081 1.088474 10 H 2.159996 3.405286 3.889461 3.417245 2.156026 11 O 4.685598 3.552404 2.391045 2.861092 4.188782 12 O 6.381604 5.447995 4.057719 3.780896 5.046203 13 S 5.347943 4.496119 3.137078 2.800387 4.035538 14 C 3.802046 2.519415 1.501674 2.515786 3.803309 15 H 4.059589 2.677327 2.192762 3.442274 4.600773 16 H 4.420772 3.190118 2.180096 2.960427 4.267010 17 C 4.293652 3.800275 2.518483 1.484140 2.499620 18 H 4.819159 4.577560 3.421534 2.158467 2.640613 19 H 4.766772 4.252219 3.002285 2.135417 3.049418 6 7 8 9 10 6 C 0.000000 7 H 2.160836 0.000000 8 H 3.406403 2.483998 0.000000 9 H 2.153317 4.303837 4.974033 0.000000 10 H 1.089348 2.486566 4.304533 2.479064 0.000000 11 O 4.938370 5.617375 3.863220 4.871556 5.990837 12 O 6.211567 7.430652 5.964419 5.302110 7.171970 13 S 5.157321 6.395376 5.096603 4.362436 6.112471 14 C 4.301225 4.675414 2.724974 4.678062 5.390507 15 H 4.844307 4.747419 2.438794 5.556444 5.912645 16 H 4.853090 5.288244 3.362916 5.059630 5.924971 17 C 3.783307 5.382012 4.677375 2.705041 4.654101 18 H 4.025027 5.887088 5.535091 2.405701 4.711497 19 H 4.279615 5.830018 5.076188 3.184959 5.116853 11 12 13 14 15 11 O 0.000000 12 O 2.565821 0.000000 13 S 1.674386 1.464738 0.000000 14 C 1.433084 3.324350 2.685266 0.000000 15 H 1.996042 4.184516 3.562554 1.109353 0.000000 16 H 2.084972 3.070147 2.931459 1.107181 1.804744 17 C 2.738319 2.606282 1.845104 2.918940 3.994258 18 H 3.597437 3.169988 2.410383 3.963008 5.004050 19 H 3.321953 2.568335 2.434937 3.253279 4.361223 16 17 18 19 16 H 0.000000 17 C 3.077007 0.000000 18 H 4.179559 1.106060 0.000000 19 H 3.020834 1.111722 1.762270 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.169517 0.468093 -0.065785 2 6 0 2.054175 1.288631 0.103085 3 6 0 0.773190 0.728485 0.210700 4 6 0 0.607865 -0.668091 0.144119 5 6 0 1.737459 -1.485635 -0.042730 6 6 0 3.008265 -0.920583 -0.143773 7 1 0 4.163277 0.905658 -0.142030 8 1 0 2.178227 2.370037 0.150226 9 1 0 1.620182 -2.566224 -0.100588 10 1 0 3.878827 -1.560602 -0.282253 11 8 0 -1.428045 1.201634 -0.594154 12 8 0 -3.130575 -0.313726 0.584199 13 16 0 -2.104615 -0.324188 -0.461150 14 6 0 -0.431955 1.613455 0.350270 15 1 0 -0.240743 2.666874 0.059734 16 1 0 -0.856670 1.592497 1.372535 17 6 0 -0.730411 -1.289798 0.302766 18 1 0 -0.771088 -2.305226 -0.133833 19 1 0 -0.957842 -1.426627 1.382340 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4237308 0.6877739 0.5665199 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0676699480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000842 -0.000438 -0.000473 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789163009903E-01 A.U. after 16 cycles NFock= 15 Conv=0.64D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000408811 0.000032500 -0.000042062 2 6 0.000491490 0.000302236 0.000147980 3 6 -0.000531513 -0.000202149 -0.000175303 4 6 0.000114420 -0.000163054 -0.000301330 5 6 0.000422837 0.000278895 0.000026437 6 6 -0.000137233 -0.000353929 0.000042042 7 1 0.000074107 -0.000002397 0.000008236 8 1 -0.000063127 -0.000072271 0.000010206 9 1 -0.000067417 -0.000048736 -0.000036492 10 1 0.000045434 0.000072677 -0.000022295 11 8 -0.000007973 -0.001197144 -0.000166810 12 8 0.000077774 0.000352328 0.000374473 13 16 -0.001407099 0.000788768 0.000104460 14 6 0.000332051 0.000225174 -0.000024417 15 1 -0.000243608 0.000138075 0.000148387 16 1 0.000065691 -0.000019868 0.000074742 17 6 0.001350090 -0.000461968 -0.000973752 18 1 -0.000000925 0.000164644 0.000389335 19 1 -0.000106188 0.000166219 0.000416161 ------------------------------------------------------------------- Cartesian Forces: Max 0.001407099 RMS 0.000406856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207820 RMS 0.000207996 Search for a local minimum. Step number 31 out of a maximum of 110 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 29 30 31 DE= -2.98D-05 DEPred=-3.43D-06 R= 8.71D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 3.2588D+00 3.9184D-01 Trust test= 8.71D+00 RLast= 1.31D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00094 0.00697 0.01358 0.01895 0.01985 Eigenvalues --- 0.02019 0.02128 0.02152 0.02197 0.02230 Eigenvalues --- 0.02409 0.03954 0.04737 0.05341 0.05485 Eigenvalues --- 0.07031 0.08380 0.11071 0.12381 0.13265 Eigenvalues --- 0.13495 0.15701 0.16002 0.16006 0.16016 Eigenvalues --- 0.18543 0.20520 0.22007 0.22530 0.23617 Eigenvalues --- 0.24566 0.28931 0.33020 0.33664 0.33682 Eigenvalues --- 0.33715 0.33966 0.36241 0.37783 0.38200 Eigenvalues --- 0.39084 0.40266 0.40494 0.42766 0.45003 Eigenvalues --- 0.47263 0.47641 0.48549 0.54876 0.67234 Eigenvalues --- 1.00888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.88747241D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.68323 0.96606 -1.66506 1.46162 -0.44584 Iteration 1 RMS(Cart)= 0.01896995 RMS(Int)= 0.00036350 Iteration 2 RMS(Cart)= 0.00027832 RMS(Int)= 0.00029011 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00029011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63601 0.00025 -0.00033 0.00118 0.00078 2.63679 R2 2.64596 -0.00013 -0.00006 0.00047 0.00030 2.64626 R3 2.05697 -0.00003 -0.00001 0.00011 0.00010 2.05707 R4 2.64984 -0.00024 -0.00033 -0.00026 -0.00054 2.64930 R5 2.05889 0.00003 -0.00002 0.00007 0.00005 2.05894 R6 2.66055 -0.00032 -0.00013 0.00052 0.00052 2.66107 R7 2.83775 0.00001 0.00022 -0.00003 0.00006 2.83781 R8 2.65859 -0.00018 -0.00121 0.00055 -0.00059 2.65800 R9 2.80462 0.00001 -0.00129 0.00002 -0.00115 2.80347 R10 2.63509 0.00025 -0.00050 0.00134 0.00078 2.63588 R11 2.05692 0.00000 -0.00019 0.00023 0.00004 2.05696 R12 2.05857 -0.00004 -0.00008 0.00018 0.00010 2.05867 R13 3.16413 0.00106 0.00048 0.00180 0.00223 3.16636 R14 2.70814 -0.00012 0.00044 -0.00042 -0.00023 2.70791 R15 2.76795 0.00046 -0.00059 0.00044 -0.00015 2.76780 R16 3.48674 -0.00121 0.00243 -0.00146 0.00119 3.48793 R17 2.09637 -0.00026 0.00069 -0.00033 0.00037 2.09674 R18 2.09227 0.00008 -0.00041 0.00006 -0.00035 2.09192 R19 2.09015 -0.00003 -0.00020 -0.00010 -0.00030 2.08985 R20 2.10085 0.00043 -0.00057 0.00083 0.00026 2.10111 A1 2.09216 -0.00010 0.00033 -0.00001 0.00027 2.09243 A2 2.09671 -0.00002 0.00011 -0.00037 -0.00023 2.09647 A3 2.09431 0.00012 -0.00044 0.00038 -0.00004 2.09427 A4 2.09989 -0.00001 -0.00069 -0.00006 -0.00062 2.09927 A5 2.09215 -0.00009 0.00062 -0.00029 0.00027 2.09242 A6 2.09115 0.00010 0.00007 0.00034 0.00035 2.09150 A7 2.09427 0.00016 -0.00002 0.00034 0.00026 2.09453 A8 2.10001 0.00005 0.00364 0.00039 0.00351 2.10352 A9 2.08833 -0.00020 -0.00369 -0.00072 -0.00382 2.08452 A10 2.08109 -0.00003 0.00086 -0.00002 0.00067 2.08176 A11 2.11339 0.00014 -0.00506 -0.00085 -0.00509 2.10831 A12 2.08837 -0.00011 0.00423 0.00082 0.00440 2.09277 A13 2.10120 0.00005 -0.00078 -0.00014 -0.00077 2.10043 A14 2.09145 0.00007 -0.00003 0.00059 0.00048 2.09194 A15 2.09050 -0.00011 0.00082 -0.00046 0.00028 2.09078 A16 2.09764 -0.00006 0.00033 -0.00012 0.00018 2.09782 A17 2.09179 0.00010 -0.00040 0.00041 0.00002 2.09181 A18 2.09375 -0.00005 0.00007 -0.00028 -0.00020 2.09355 A19 2.08332 -0.00021 0.00000 0.00104 0.00178 2.08510 A20 1.91050 0.00017 0.00223 -0.00121 0.00072 1.91122 A21 1.78119 -0.00014 -0.00370 -0.00032 -0.00242 1.77877 A22 1.80281 -0.00022 0.00029 -0.00107 -0.00101 1.80180 A23 1.90415 -0.00002 -0.00277 0.00101 -0.00138 1.90277 A24 1.96331 0.00012 0.00014 0.00060 0.00072 1.96403 A25 1.79270 0.00013 -0.00055 0.00049 -0.00016 1.79254 A26 1.90276 -0.00007 -0.00066 -0.00038 -0.00094 1.90182 A27 1.99117 0.00023 -0.00640 -0.00094 -0.00612 1.98505 A28 1.95578 -0.00001 0.00248 0.00136 0.00353 1.95931 A29 1.91753 -0.00009 0.00246 -0.00063 0.00154 1.91907 A30 1.86464 -0.00010 0.00105 0.00143 0.00193 1.86657 A31 1.89030 0.00011 0.00060 0.00118 0.00159 1.89189 A32 1.83672 -0.00017 0.00012 -0.00249 -0.00222 1.83450 A33 3.86607 0.00005 -0.00052 0.00022 -0.00022 3.86585 A34 3.69547 0.00006 -0.00121 0.00011 -0.00110 3.69436 A35 2.21072 -0.00016 0.00281 -0.00131 0.00126 2.21198 A36 2.02924 0.00003 0.00093 -0.00063 0.00018 2.02942 D1 0.01291 -0.00002 -0.00020 0.00014 -0.00009 0.01282 D2 -3.12715 -0.00002 0.00023 -0.00018 -0.00001 -3.12716 D3 -3.13414 -0.00001 -0.00078 0.00044 -0.00033 -3.13448 D4 0.00898 -0.00001 -0.00035 0.00012 -0.00026 0.00872 D5 -0.00868 -0.00001 0.00098 -0.00096 0.00004 -0.00864 D6 3.13455 0.00000 -0.00015 0.00045 0.00033 3.13488 D7 3.13837 -0.00001 0.00155 -0.00125 0.00029 3.13866 D8 -0.00159 -0.00001 0.00043 0.00016 0.00058 -0.00101 D9 -0.00356 0.00003 -0.00106 0.00119 0.00011 -0.00345 D10 -3.10881 -0.00004 0.00067 0.00116 0.00169 -3.10713 D11 3.13650 0.00004 -0.00149 0.00151 0.00004 3.13654 D12 0.03125 -0.00004 0.00025 0.00147 0.00161 0.03286 D13 -0.00991 -0.00002 0.00153 -0.00170 -0.00011 -0.01002 D14 3.10377 -0.00012 0.00258 -0.00332 -0.00074 3.10303 D15 3.09559 0.00006 0.00001 -0.00164 -0.00151 3.09408 D16 -0.07392 -0.00004 0.00106 -0.00326 -0.00215 -0.07606 D17 2.28452 -0.00002 -0.01544 0.00091 -0.01455 2.26997 D18 -1.87085 0.00004 -0.01560 0.00122 -0.01431 -1.88516 D19 -0.82086 -0.00010 -0.01381 0.00085 -0.01307 -0.83393 D20 1.30696 -0.00004 -0.01397 0.00116 -0.01283 1.29413 D21 0.01416 -0.00001 -0.00075 0.00088 0.00006 0.01422 D22 -3.13628 0.00000 -0.00012 -0.00012 -0.00028 -3.13656 D23 -3.09993 0.00009 -0.00165 0.00251 0.00085 -3.09908 D24 0.03281 0.00009 -0.00102 0.00151 0.00051 0.03332 D25 0.64909 0.00024 0.02280 0.00765 0.03083 0.67992 D26 2.77078 0.00028 0.02134 0.00989 0.03152 2.80229 D27 -1.47718 0.00001 0.02467 0.00724 0.03190 -1.44528 D28 -2.52053 0.00014 0.02381 0.00600 0.03013 -2.49040 D29 -0.39884 0.00018 0.02235 0.00825 0.03082 -0.36803 D30 1.63638 -0.00009 0.02568 0.00560 0.03120 1.66759 D31 -0.00493 0.00002 -0.00050 0.00044 -0.00003 -0.00496 D32 3.13503 0.00002 0.00062 -0.00097 -0.00032 3.13470 D33 -3.13768 0.00002 -0.00112 0.00144 0.00031 -3.13737 D34 0.00228 0.00001 0.00000 0.00003 0.00002 0.00229 D35 1.38855 -0.00026 0.02205 0.00582 0.02801 1.41656 D36 -0.51308 -0.00001 0.02262 0.00758 0.02996 -0.48312 D37 1.11050 0.00009 -0.00211 -0.00392 -0.00565 1.10485 D38 -3.06816 -0.00002 -0.00086 -0.00447 -0.00510 -3.07326 D39 -0.34627 -0.00007 -0.03174 -0.00881 -0.04060 -0.38687 D40 -2.51756 -0.00014 -0.03150 -0.01100 -0.04246 -2.56002 D41 1.79493 0.00005 -0.03243 -0.00939 -0.04159 1.75334 D42 -2.32920 -0.00013 -0.03297 -0.00703 -0.04019 -2.36939 D43 1.78270 -0.00020 -0.03272 -0.00922 -0.04205 1.74065 D44 -0.18799 -0.00001 -0.03366 -0.00760 -0.04118 -0.22917 Item Value Threshold Converged? Maximum Force 0.001208 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.104448 0.001800 NO RMS Displacement 0.019023 0.001200 NO Predicted change in Energy=-2.430259D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695217 2.290193 0.170626 2 6 0 -2.306880 2.320961 0.306684 3 6 0 -1.631285 3.546890 0.385037 4 6 0 -2.353373 4.754210 0.322314 5 6 0 -3.750897 4.712648 0.168712 6 6 0 -4.415814 3.488607 0.096540 7 1 0 -4.217788 1.336796 0.116702 8 1 0 -1.744897 1.388580 0.350760 9 1 0 -4.317941 5.640190 0.114398 10 1 0 -5.499104 3.463904 -0.015990 11 8 0 0.376964 4.498673 -0.493694 12 8 0 0.837992 6.783177 0.583363 13 16 0 -0.025174 6.122468 -0.398286 14 6 0 -0.133596 3.587206 0.487094 15 1 0 0.353906 2.630324 0.208144 16 1 0 0.215017 3.888586 1.493611 17 6 0 -1.662053 6.060369 0.452305 18 1 0 -2.265705 6.895620 0.051087 19 1 0 -1.508805 6.303347 1.526415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395327 0.000000 3 C 2.425917 1.401952 0.000000 4 C 2.809793 2.433743 1.408179 0.000000 5 C 2.423095 2.797210 2.428691 1.406554 0.000000 6 C 1.400338 2.419744 2.800041 2.430307 1.394847 7 H 1.088556 2.157833 3.412699 3.898338 3.408382 8 H 2.156178 1.089542 2.161570 3.420310 3.886721 9 H 3.407848 3.885694 3.416617 2.165114 1.088496 10 H 2.160193 3.405984 3.889438 3.416865 2.156317 11 O 4.679889 3.547683 2.389796 2.861102 4.186144 12 O 6.395877 5.466091 4.075564 3.790734 5.051428 13 S 5.336591 4.489390 3.134771 2.794978 4.023691 14 C 3.803621 2.521723 1.501703 2.513256 3.801690 15 H 4.063557 2.680523 2.193711 3.442860 4.602937 16 H 4.426633 3.197845 2.180488 2.952604 4.261797 17 C 4.292706 3.797391 2.514567 1.483533 2.502008 18 H 4.823665 4.581978 3.424617 2.160297 2.642914 19 H 4.766966 4.240762 2.985934 2.136113 3.066049 6 7 8 9 10 6 C 0.000000 7 H 2.160998 0.000000 8 H 3.407131 2.484483 0.000000 9 H 2.153881 4.304560 4.975200 0.000000 10 H 1.089399 2.486758 4.305293 2.479590 0.000000 11 O 4.933491 5.610864 3.858506 4.869802 5.985576 12 O 6.220424 7.445922 5.985574 5.301886 7.178829 13 S 5.143909 6.383250 5.091975 4.350091 6.097379 14 C 4.301121 4.677837 2.729255 4.675723 5.390452 15 H 4.847612 4.752049 2.442794 5.558259 5.916318 16 H 4.853493 5.296912 3.376004 5.051540 5.925406 17 C 3.784670 5.381129 4.673626 2.710069 4.656596 18 H 4.028991 5.891982 5.539723 2.406613 4.715511 19 H 4.291620 5.830309 5.058936 3.213225 5.134582 11 12 13 14 15 11 O 0.000000 12 O 2.567403 0.000000 13 S 1.675568 1.464659 0.000000 14 C 1.432964 3.341778 2.687602 0.000000 15 H 1.995954 4.197775 3.564621 1.109547 0.000000 16 H 2.085141 3.097630 2.937209 1.106995 1.804145 17 C 2.737042 2.605735 1.845734 2.907563 3.986090 18 H 3.609133 3.151015 2.412401 3.959998 5.007971 19 H 3.300578 2.574304 2.436874 3.216956 4.324191 16 17 18 19 16 H 0.000000 17 C 3.053580 0.000000 18 H 4.156574 1.105900 0.000000 19 H 2.967105 1.111862 1.760760 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168935 0.462719 -0.080241 2 6 0 2.057088 1.286761 0.097769 3 6 0 0.776328 0.729521 0.218620 4 6 0 0.607197 -0.667078 0.156389 5 6 0 1.732296 -1.488129 -0.039627 6 6 0 3.003675 -0.925879 -0.153946 7 1 0 4.162977 0.897788 -0.167134 8 1 0 2.184124 2.367984 0.141598 9 1 0 1.611864 -2.568579 -0.093926 10 1 0 3.871429 -1.568286 -0.299219 11 8 0 -1.423921 1.207736 -0.582217 12 8 0 -3.147273 -0.322149 0.549626 13 16 0 -2.095087 -0.323377 -0.469260 14 6 0 -0.429005 1.613003 0.366090 15 1 0 -0.239340 2.669309 0.084418 16 1 0 -0.853842 1.583834 1.387903 17 6 0 -0.733237 -1.278384 0.330778 18 1 0 -0.780384 -2.306861 -0.072990 19 1 0 -0.965549 -1.381058 1.413241 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4248915 0.6879628 0.5667115 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0607929068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000099 0.000400 0.000578 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789452774802E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326374 0.000244222 -0.000050373 2 6 0.000359503 0.000337870 0.000125551 3 6 -0.000544732 -0.000284715 -0.000163115 4 6 -0.000085001 -0.000256068 -0.000198642 5 6 0.000392159 0.000120201 0.000047586 6 6 0.000096834 -0.000369690 0.000070220 7 1 0.000091608 0.000037984 0.000023865 8 1 -0.000089232 -0.000041789 0.000001611 9 1 -0.000038634 -0.000086116 -0.000046026 10 1 0.000092074 0.000068602 -0.000030973 11 8 0.000046016 -0.000884769 -0.000234002 12 8 0.000068017 0.000279036 0.000233647 13 16 -0.001387091 0.000608727 0.000447323 14 6 0.000421162 -0.000060840 -0.000055320 15 1 -0.000356232 0.000194704 0.000138495 16 1 0.000039422 0.000024577 0.000096037 17 6 0.001301894 -0.000134662 -0.001003280 18 1 -0.000014075 0.000068062 0.000311167 19 1 -0.000067319 0.000134665 0.000286230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001387091 RMS 0.000376692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255497 RMS 0.000194258 Search for a local minimum. Step number 32 out of a maximum of 110 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 29 30 31 32 DE= -2.90D-05 DEPred=-2.43D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 3.2588D+00 4.1051D-01 Trust test= 1.19D+00 RLast= 1.37D-01 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00088 0.00707 0.01390 0.01895 0.01987 Eigenvalues --- 0.02021 0.02129 0.02153 0.02197 0.02222 Eigenvalues --- 0.02377 0.04021 0.04690 0.05322 0.05488 Eigenvalues --- 0.06973 0.07950 0.11188 0.12343 0.12992 Eigenvalues --- 0.13399 0.15875 0.16001 0.16005 0.16030 Eigenvalues --- 0.18180 0.20401 0.22004 0.22552 0.23625 Eigenvalues --- 0.24562 0.27785 0.33096 0.33665 0.33682 Eigenvalues --- 0.33714 0.33958 0.36191 0.36757 0.37854 Eigenvalues --- 0.39076 0.40185 0.40367 0.41801 0.44808 Eigenvalues --- 0.46721 0.47644 0.48544 0.55150 0.61557 Eigenvalues --- 0.99399 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-6.54963633D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.13609 -1.21418 0.06787 -0.28784 0.29807 Iteration 1 RMS(Cart)= 0.01255123 RMS(Int)= 0.00021682 Iteration 2 RMS(Cart)= 0.00012458 RMS(Int)= 0.00019317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 0.00002 0.00087 -0.00030 0.00053 2.63731 R2 2.64626 -0.00037 0.00018 -0.00117 -0.00107 2.64519 R3 2.05707 -0.00008 0.00005 -0.00027 -0.00022 2.05685 R4 2.64930 -0.00037 -0.00062 -0.00081 -0.00140 2.64791 R5 2.05894 -0.00001 0.00013 -0.00015 -0.00002 2.05892 R6 2.66107 -0.00027 0.00051 -0.00026 0.00031 2.66138 R7 2.83781 0.00000 0.00025 0.00048 0.00065 2.83846 R8 2.65800 -0.00033 -0.00065 -0.00090 -0.00152 2.65649 R9 2.80347 0.00011 -0.00097 0.00036 -0.00055 2.80292 R10 2.63588 0.00001 0.00086 -0.00038 0.00045 2.63633 R11 2.05696 -0.00005 0.00006 -0.00024 -0.00018 2.05678 R12 2.05867 -0.00009 0.00001 -0.00029 -0.00028 2.05839 R13 3.16636 0.00089 0.00301 0.00199 0.00501 3.17137 R14 2.70791 -0.00001 -0.00093 0.00049 -0.00058 2.70733 R15 2.76780 0.00032 0.00055 -0.00028 0.00027 2.76807 R16 3.48793 -0.00126 -0.00036 -0.00173 -0.00194 3.48599 R17 2.09674 -0.00036 0.00064 -0.00128 -0.00064 2.09610 R18 2.09192 0.00011 -0.00026 0.00038 0.00012 2.09204 R19 2.08985 -0.00005 -0.00002 -0.00016 -0.00018 2.08967 R20 2.10111 0.00030 0.00118 0.00000 0.00118 2.10229 A1 2.09243 -0.00005 0.00012 0.00009 0.00018 2.09261 A2 2.09647 -0.00004 -0.00031 -0.00031 -0.00061 2.09587 A3 2.09427 0.00009 0.00019 0.00022 0.00042 2.09469 A4 2.09927 -0.00003 -0.00045 -0.00017 -0.00054 2.09872 A5 2.09242 -0.00008 0.00000 -0.00045 -0.00049 2.09193 A6 2.09150 0.00012 0.00045 0.00062 0.00103 2.09253 A7 2.09453 0.00012 0.00030 0.00005 0.00031 2.09485 A8 2.10352 0.00003 0.00289 0.00002 0.00258 2.10610 A9 2.08452 -0.00015 -0.00322 -0.00006 -0.00291 2.08161 A10 2.08176 -0.00006 0.00041 0.00000 0.00032 2.08208 A11 2.10831 0.00015 -0.00376 0.00000 -0.00328 2.10503 A12 2.09277 -0.00009 0.00332 -0.00001 0.00292 2.09569 A13 2.10043 0.00003 -0.00048 -0.00012 -0.00050 2.09993 A14 2.09194 0.00007 0.00054 0.00044 0.00092 2.09286 A15 2.09078 -0.00010 -0.00005 -0.00031 -0.00042 2.09037 A16 2.09782 0.00000 0.00010 0.00014 0.00022 2.09804 A17 2.09181 0.00007 0.00024 0.00019 0.00044 2.09225 A18 2.09355 -0.00007 -0.00034 -0.00033 -0.00066 2.09289 A19 2.08510 -0.00022 -0.00012 -0.00076 -0.00030 2.08481 A20 1.91122 0.00016 0.00063 -0.00018 0.00025 1.91147 A21 1.77877 -0.00001 -0.00353 0.00075 -0.00166 1.77711 A22 1.80180 -0.00013 -0.00018 0.00059 0.00024 1.80204 A23 1.90277 -0.00005 -0.00080 -0.00020 -0.00074 1.90202 A24 1.96403 0.00011 0.00062 -0.00051 0.00010 1.96413 A25 1.79254 0.00016 -0.00028 0.00067 0.00031 1.79285 A26 1.90182 -0.00004 -0.00157 0.00123 -0.00027 1.90155 A27 1.98505 0.00015 -0.00389 -0.00104 -0.00416 1.98089 A28 1.95931 -0.00002 0.00292 -0.00005 0.00269 1.96201 A29 1.91907 -0.00007 0.00081 -0.00020 0.00042 1.91950 A30 1.86657 -0.00003 0.00225 0.00117 0.00306 1.86963 A31 1.89189 0.00007 0.00138 0.00070 0.00197 1.89386 A32 1.83450 -0.00013 -0.00353 -0.00049 -0.00392 1.83058 A33 3.86585 0.00008 -0.00096 0.00072 -0.00017 3.86568 A34 3.69436 0.00013 -0.00186 0.00190 0.00004 3.69440 A35 2.21198 -0.00016 0.00067 -0.00127 -0.00077 2.21121 A36 2.02942 0.00004 0.00020 0.00126 0.00138 2.03079 D1 0.01282 -0.00001 -0.00049 0.00026 -0.00025 0.01257 D2 -3.12716 -0.00001 -0.00038 0.00058 0.00016 -3.12700 D3 -3.13448 -0.00001 -0.00088 0.00021 -0.00067 -3.13515 D4 0.00872 -0.00001 -0.00077 0.00053 -0.00026 0.00846 D5 -0.00864 -0.00001 -0.00012 -0.00071 -0.00081 -0.00945 D6 3.13488 -0.00002 0.00009 -0.00129 -0.00119 3.13370 D7 3.13866 -0.00002 0.00028 -0.00066 -0.00039 3.13827 D8 -0.00101 -0.00002 0.00048 -0.00124 -0.00076 -0.00177 D9 -0.00345 0.00003 0.00111 0.00062 0.00172 -0.00173 D10 -3.10713 -0.00002 0.00174 0.00052 0.00217 -3.10496 D11 3.13654 0.00003 0.00100 0.00030 0.00131 3.13785 D12 0.03286 -0.00003 0.00163 0.00019 0.00176 0.03462 D13 -0.01002 -0.00002 -0.00112 -0.00104 -0.00212 -0.01214 D14 3.10303 -0.00009 -0.00249 -0.00122 -0.00370 3.09933 D15 3.09408 0.00004 -0.00159 -0.00093 -0.00244 3.09163 D16 -0.07606 -0.00003 -0.00296 -0.00111 -0.00402 -0.08009 D17 2.26997 0.00002 -0.00739 -0.00039 -0.00780 2.26217 D18 -1.88516 0.00004 -0.00641 -0.00041 -0.00676 -1.89192 D19 -0.83393 -0.00004 -0.00685 -0.00049 -0.00742 -0.84135 D20 1.29413 -0.00002 -0.00587 -0.00052 -0.00639 1.28774 D21 0.01422 0.00000 0.00052 0.00059 0.00107 0.01529 D22 -3.13656 0.00001 0.00027 0.00134 0.00158 -3.13498 D23 -3.09908 0.00006 0.00196 0.00077 0.00274 -3.09634 D24 0.03332 0.00007 0.00171 0.00151 0.00325 0.03657 D25 0.67992 0.00016 0.01861 0.00300 0.02186 0.70178 D26 2.80229 0.00022 0.02093 0.00373 0.02485 2.82714 D27 -1.44528 0.00001 0.01893 0.00296 0.02189 -1.42338 D28 -2.49040 0.00009 0.01720 0.00282 0.02022 -2.47018 D29 -0.36803 0.00016 0.01952 0.00355 0.02322 -0.34481 D30 1.66759 -0.00006 0.01752 0.00279 0.02026 1.68785 D31 -0.00496 0.00002 0.00009 0.00028 0.00040 -0.00456 D32 3.13470 0.00002 -0.00011 0.00086 0.00077 3.13548 D33 -3.13737 0.00000 0.00034 -0.00046 -0.00012 -3.13749 D34 0.00229 0.00001 0.00014 0.00012 0.00025 0.00255 D35 1.41656 -0.00014 0.01441 0.00346 0.01799 1.43455 D36 -0.48312 -0.00005 0.01597 0.00253 0.01838 -0.46475 D37 1.10485 0.00005 -0.00227 -0.00118 -0.00317 1.10167 D38 -3.07326 -0.00007 -0.00153 -0.00255 -0.00392 -3.07718 D39 -0.38687 0.00003 -0.02297 -0.00313 -0.02611 -0.41299 D40 -2.56002 -0.00003 -0.02584 -0.00324 -0.02904 -2.58906 D41 1.75334 0.00010 -0.02352 -0.00358 -0.02694 1.72640 D42 -2.36939 -0.00010 -0.02235 -0.00340 -0.02588 -2.39527 D43 1.74065 -0.00016 -0.02522 -0.00351 -0.02881 1.71184 D44 -0.22917 -0.00003 -0.02290 -0.00385 -0.02671 -0.25588 Item Value Threshold Converged? Maximum Force 0.001255 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.066007 0.001800 NO RMS Displacement 0.012576 0.001200 NO Predicted change in Energy=-1.276043D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.695982 2.290465 0.166749 2 6 0 -2.307861 2.320193 0.307992 3 6 0 -1.632608 3.545341 0.388257 4 6 0 -2.354073 4.753166 0.324407 5 6 0 -3.750197 4.712825 0.165192 6 6 0 -4.415303 3.488808 0.089805 7 1 0 -4.218412 1.337245 0.110700 8 1 0 -1.747208 1.387123 0.354106 9 1 0 -4.317018 5.640247 0.108428 10 1 0 -5.497924 3.465207 -0.027848 11 8 0 0.374938 4.494481 -0.493309 12 8 0 0.836922 6.797979 0.548433 13 16 0 -0.035856 6.119648 -0.412696 14 6 0 -0.134876 3.589286 0.493205 15 1 0 0.354422 2.631495 0.221981 16 1 0 0.211153 3.897733 1.498543 17 6 0 -1.658969 6.056240 0.461621 18 1 0 -2.265747 6.899712 0.083228 19 1 0 -1.490048 6.285556 1.537028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395605 0.000000 3 C 2.425137 1.401212 0.000000 4 C 2.808998 2.433467 1.408343 0.000000 5 C 2.422967 2.797393 2.428366 1.405752 0.000000 6 C 1.399774 2.419623 2.799225 2.429467 1.395087 7 H 1.088440 2.157618 3.411613 3.897428 3.408333 8 H 2.156119 1.089531 2.161528 3.420440 3.886894 9 H 3.407363 3.885781 3.416576 2.164882 1.088403 10 H 2.159833 3.405928 3.888474 3.415658 2.156007 11 O 4.676083 3.545000 2.389198 2.860609 4.183066 12 O 6.403951 5.477047 4.087039 3.796564 5.053356 13 S 5.328688 4.485226 3.133400 2.790112 4.013656 14 C 3.804601 2.523245 1.502048 2.511562 3.800063 15 H 4.065111 2.681802 2.193411 3.442081 4.602506 16 H 4.429751 3.201793 2.180911 2.948007 4.258461 17 C 4.291554 3.795090 2.512109 1.483240 2.503172 18 H 4.826770 4.585225 3.427202 2.161858 2.644387 19 H 4.764931 4.231247 2.974690 2.136635 3.076311 6 7 8 9 10 6 C 0.000000 7 H 2.160653 0.000000 8 H 3.406709 2.483663 0.000000 9 H 2.153764 4.304132 4.975273 0.000000 10 H 1.089251 2.486879 4.304903 2.478691 0.000000 11 O 4.929281 5.606410 3.857109 4.867168 5.980516 12 O 6.224695 7.454369 5.999404 5.300665 7.181208 13 S 5.133554 6.374879 5.090530 4.339325 6.085092 14 C 4.300568 4.679024 2.732852 4.673843 5.389729 15 H 4.847962 4.753765 2.445970 5.557683 5.916709 16 H 4.853438 5.301250 3.383501 5.047089 5.925412 17 C 3.785147 5.379852 4.671188 2.713489 4.657318 18 H 4.031737 5.895311 5.543545 2.407198 4.717534 19 H 4.298066 5.827878 5.045798 3.232504 5.144539 11 12 13 14 15 11 O 0.000000 12 O 2.569973 0.000000 13 S 1.678219 1.464802 0.000000 14 C 1.432655 3.353081 2.689460 0.000000 15 H 1.995689 4.207014 3.566839 1.109206 0.000000 16 H 2.085763 3.115400 2.941216 1.107059 1.803745 17 C 2.736377 2.605222 1.844707 2.899952 3.979956 18 H 3.618115 3.139000 2.413888 3.958234 5.010211 19 H 3.287612 2.579668 2.437955 3.193107 4.299254 16 17 18 19 16 H 0.000000 17 C 3.038373 0.000000 18 H 4.141259 1.105806 0.000000 19 H 2.932109 1.112484 1.758531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168356 0.457946 -0.088022 2 6 0 2.059304 1.284937 0.095837 3 6 0 0.778737 0.730518 0.222972 4 6 0 0.606305 -0.665958 0.163386 5 6 0 1.727507 -1.489440 -0.038904 6 6 0 2.999551 -0.929704 -0.160832 7 1 0 4.162605 0.891105 -0.180452 8 1 0 2.189781 2.365775 0.138760 9 1 0 1.604964 -2.569579 -0.092779 10 1 0 3.864496 -1.574349 -0.311726 11 8 0 -1.420566 1.212136 -0.576640 12 8 0 -3.157425 -0.326552 0.528132 13 16 0 -2.088545 -0.323954 -0.473433 14 6 0 -0.426923 1.613504 0.374190 15 1 0 -0.236763 2.670626 0.097298 16 1 0 -0.851686 1.580310 1.395981 17 6 0 -0.735547 -1.269875 0.349715 18 1 0 -0.787083 -2.307679 -0.028590 19 1 0 -0.969389 -1.349183 1.434449 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251549 0.6883059 0.5670283 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0728036219 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000283 0.000251 0.000478 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789620500959E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240896 0.000004462 -0.000048080 2 6 0.000329186 0.000056759 0.000055690 3 6 -0.000113404 -0.000136186 -0.000029319 4 6 -0.000004215 -0.000100072 -0.000040769 5 6 0.000106266 0.000224166 -0.000013786 6 6 -0.000089060 -0.000211173 0.000005331 7 1 0.000027267 -0.000024999 0.000032114 8 1 -0.000034258 -0.000021650 -0.000003639 9 1 -0.000035777 -0.000015369 -0.000016669 10 1 -0.000012237 0.000036062 -0.000017534 11 8 -0.000057948 -0.000090716 -0.000116845 12 8 -0.000059568 0.000079055 0.000050924 13 16 -0.000853293 0.000141777 0.000474168 14 6 0.000239816 -0.000169322 0.000003298 15 1 -0.000244496 0.000055994 0.000091321 16 1 0.000023798 0.000054082 -0.000003552 17 6 0.001034811 0.000108492 -0.000577334 18 1 -0.000002452 -0.000014000 0.000107736 19 1 -0.000013542 0.000022638 0.000046943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034811 RMS 0.000227232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000985852 RMS 0.000119015 Search for a local minimum. Step number 33 out of a maximum of 110 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 29 30 31 32 33 DE= -1.68D-05 DEPred=-1.28D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 3.2588D+00 2.7661D-01 Trust test= 1.31D+00 RLast= 9.22D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00713 0.01289 0.01897 0.01983 Eigenvalues --- 0.02021 0.02129 0.02153 0.02200 0.02213 Eigenvalues --- 0.02364 0.04106 0.04722 0.05259 0.05419 Eigenvalues --- 0.06711 0.07422 0.11156 0.12296 0.12568 Eigenvalues --- 0.13492 0.15639 0.15994 0.16004 0.16019 Eigenvalues --- 0.17905 0.20120 0.22003 0.22558 0.23560 Eigenvalues --- 0.24560 0.25716 0.33070 0.33664 0.33678 Eigenvalues --- 0.33683 0.33950 0.34471 0.36286 0.37820 Eigenvalues --- 0.39078 0.39853 0.40444 0.41394 0.44303 Eigenvalues --- 0.46075 0.47613 0.48553 0.55548 0.56313 Eigenvalues --- 0.99237 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.54453737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39279 -0.06251 -0.35852 -0.12356 0.15181 Iteration 1 RMS(Cart)= 0.00333831 RMS(Int)= 0.00007687 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00007654 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63731 0.00021 0.00061 0.00028 0.00087 2.63818 R2 2.64519 0.00001 -0.00050 0.00021 -0.00031 2.64488 R3 2.05685 0.00001 -0.00013 0.00009 -0.00003 2.05682 R4 2.64791 -0.00007 -0.00082 0.00013 -0.00068 2.64723 R5 2.05892 0.00000 0.00004 -0.00004 0.00001 2.05892 R6 2.66138 -0.00002 0.00022 0.00024 0.00048 2.66186 R7 2.83846 -0.00006 0.00042 -0.00003 0.00036 2.83882 R8 2.65649 0.00004 -0.00063 0.00017 -0.00044 2.65604 R9 2.80292 0.00016 -0.00008 0.00041 0.00034 2.80325 R10 2.63633 0.00022 0.00059 0.00029 0.00087 2.63720 R11 2.05678 0.00001 -0.00004 0.00002 -0.00002 2.05676 R12 2.05839 0.00001 -0.00016 0.00012 -0.00004 2.05835 R13 3.17137 0.00023 0.00157 0.00040 0.00198 3.17335 R14 2.70733 0.00007 -0.00038 0.00047 0.00004 2.70736 R15 2.76807 0.00003 0.00075 -0.00028 0.00046 2.76854 R16 3.48599 -0.00099 -0.00196 -0.00130 -0.00321 3.48278 R17 2.09610 -0.00018 -0.00062 -0.00018 -0.00080 2.09530 R18 2.09204 0.00002 0.00011 0.00000 0.00010 2.09214 R19 2.08967 -0.00005 -0.00005 0.00004 -0.00002 2.08965 R20 2.10229 0.00005 0.00128 -0.00028 0.00100 2.10329 A1 2.09261 -0.00003 -0.00003 0.00005 0.00001 2.09262 A2 2.09587 -0.00003 -0.00045 -0.00013 -0.00058 2.09529 A3 2.09469 0.00005 0.00048 0.00009 0.00057 2.09526 A4 2.09872 -0.00002 -0.00022 -0.00005 -0.00024 2.09849 A5 2.09193 -0.00003 -0.00053 0.00000 -0.00054 2.09139 A6 2.09253 0.00005 0.00074 0.00005 0.00078 2.09331 A7 2.09485 0.00009 0.00035 -0.00002 0.00032 2.09517 A8 2.10610 0.00001 0.00090 -0.00013 0.00065 2.10675 A9 2.08161 -0.00010 -0.00125 0.00013 -0.00098 2.08062 A10 2.08208 -0.00002 -0.00008 0.00012 0.00001 2.08208 A11 2.10503 0.00002 -0.00081 -0.00018 -0.00083 2.10419 A12 2.09569 0.00000 0.00085 0.00008 0.00079 2.09648 A13 2.09993 -0.00001 -0.00010 -0.00011 -0.00018 2.09975 A14 2.09286 0.00005 0.00067 0.00008 0.00074 2.09360 A15 2.09037 -0.00003 -0.00058 0.00003 -0.00056 2.08981 A16 2.09804 -0.00001 0.00005 0.00001 0.00005 2.09809 A17 2.09225 0.00004 0.00047 0.00007 0.00055 2.09280 A18 2.09289 -0.00003 -0.00052 -0.00008 -0.00060 2.09229 A19 2.08481 -0.00008 -0.00071 0.00019 -0.00024 2.08457 A20 1.91147 0.00008 -0.00016 0.00040 0.00016 1.91162 A21 1.77711 0.00005 -0.00119 0.00010 -0.00063 1.77648 A22 1.80204 -0.00010 -0.00012 -0.00012 -0.00033 1.80171 A23 1.90202 -0.00004 -0.00022 -0.00020 -0.00033 1.90170 A24 1.96413 0.00010 0.00035 0.00016 0.00051 1.96464 A25 1.79285 0.00017 0.00046 0.00066 0.00109 1.79394 A26 1.90155 -0.00003 -0.00011 0.00041 0.00033 1.90188 A27 1.98089 0.00012 -0.00089 0.00009 -0.00050 1.98039 A28 1.96201 -0.00004 0.00119 -0.00040 0.00073 1.96273 A29 1.91950 -0.00004 -0.00041 -0.00020 -0.00069 1.91881 A30 1.86963 -0.00003 0.00206 0.00010 0.00202 1.87165 A31 1.89386 0.00001 0.00105 0.00001 0.00101 1.89488 A32 1.83058 -0.00003 -0.00315 0.00044 -0.00267 1.82792 A33 3.86568 0.00007 0.00024 0.00057 0.00084 3.86652 A34 3.69440 0.00015 0.00035 0.00107 0.00142 3.69582 A35 2.21121 -0.00011 -0.00086 -0.00021 -0.00114 2.21006 A36 2.03079 -0.00002 0.00058 -0.00010 0.00045 2.03125 D1 0.01257 0.00000 -0.00021 0.00045 0.00023 0.01280 D2 -3.12700 0.00000 -0.00003 0.00038 0.00034 -3.12667 D3 -3.13515 0.00001 -0.00039 0.00070 0.00030 -3.13484 D4 0.00846 0.00001 -0.00021 0.00063 0.00042 0.00887 D5 -0.00945 -0.00001 -0.00090 -0.00020 -0.00109 -0.01054 D6 3.13370 -0.00001 -0.00085 -0.00025 -0.00109 3.13260 D7 3.13827 -0.00001 -0.00071 -0.00045 -0.00116 3.13711 D8 -0.00177 -0.00002 -0.00067 -0.00050 -0.00117 -0.00294 D9 -0.00173 0.00000 0.00183 -0.00037 0.00146 -0.00027 D10 -3.10496 -0.00001 0.00167 0.00011 0.00175 -3.10321 D11 3.13785 0.00001 0.00165 -0.00031 0.00135 3.13920 D12 0.03462 0.00000 0.00149 0.00017 0.00164 0.03626 D13 -0.01214 0.00000 -0.00233 0.00005 -0.00227 -0.01441 D14 3.09933 -0.00001 -0.00416 0.00053 -0.00363 3.09570 D15 3.09163 0.00001 -0.00212 -0.00043 -0.00253 3.08910 D16 -0.08009 0.00000 -0.00395 0.00005 -0.00388 -0.08397 D17 2.26217 0.00007 0.00067 -0.00025 0.00040 2.26257 D18 -1.89192 0.00000 0.00118 -0.00095 0.00025 -1.89167 D19 -0.84135 0.00005 0.00047 0.00023 0.00066 -0.84069 D20 1.28774 -0.00001 0.00098 -0.00047 0.00051 1.28826 D21 0.01529 0.00000 0.00123 0.00020 0.00142 0.01671 D22 -3.13498 0.00000 0.00129 0.00013 0.00140 -3.13358 D23 -3.09634 0.00001 0.00306 -0.00028 0.00280 -3.09355 D24 0.03657 0.00002 0.00311 -0.00035 0.00278 0.03935 D25 0.70178 0.00007 0.00593 0.00047 0.00649 0.70827 D26 2.82714 0.00009 0.00891 0.00037 0.00935 2.83649 D27 -1.42338 0.00001 0.00550 0.00054 0.00604 -1.41734 D28 -2.47018 0.00006 0.00408 0.00096 0.00511 -2.46507 D29 -0.34481 0.00008 0.00706 0.00086 0.00797 -0.33684 D30 1.68785 0.00000 0.00365 0.00103 0.00466 1.69251 D31 -0.00456 0.00000 0.00037 -0.00013 0.00025 -0.00431 D32 3.13548 0.00001 0.00033 -0.00008 0.00026 3.13574 D33 -3.13749 0.00000 0.00032 -0.00005 0.00027 -3.13722 D34 0.00255 0.00000 0.00027 0.00000 0.00028 0.00282 D35 1.43455 -0.00010 0.00049 0.00075 0.00131 1.43586 D36 -0.46475 -0.00004 0.00122 0.00071 0.00190 -0.46284 D37 1.10167 0.00003 0.00077 -0.00061 0.00029 1.10197 D38 -3.07718 -0.00004 0.00001 -0.00092 -0.00084 -3.07802 D39 -0.41299 0.00002 -0.00409 -0.00071 -0.00480 -0.41779 D40 -2.58906 0.00001 -0.00658 -0.00034 -0.00689 -2.59596 D41 1.72640 0.00006 -0.00445 -0.00090 -0.00529 1.72111 D42 -2.39527 -0.00005 -0.00346 -0.00114 -0.00464 -2.39991 D43 1.71184 -0.00006 -0.00594 -0.00076 -0.00673 1.70511 D44 -0.25588 -0.00002 -0.00381 -0.00133 -0.00513 -0.26101 Item Value Threshold Converged? Maximum Force 0.000986 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.019044 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-3.290237D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696398 2.290423 0.167553 2 6 0 -2.307938 2.319879 0.310073 3 6 0 -1.632736 3.544754 0.388614 4 6 0 -2.353873 4.753008 0.323598 5 6 0 -3.749520 4.713093 0.162177 6 6 0 -4.415073 3.488754 0.087426 7 1 0 -4.218624 1.337016 0.113153 8 1 0 -1.748188 1.386370 0.358299 9 1 0 -4.316492 5.640268 0.103116 10 1 0 -5.497473 3.465943 -0.032211 11 8 0 0.373458 4.494614 -0.494970 12 8 0 0.835740 6.800600 0.544136 13 16 0 -0.038756 6.120513 -0.414562 14 6 0 -0.134778 3.589701 0.492647 15 1 0 0.353399 2.631664 0.221994 16 1 0 0.212215 3.899184 1.497395 17 6 0 -1.657689 6.055392 0.463788 18 1 0 -2.265768 6.901423 0.093306 19 1 0 -1.486154 6.280151 1.540291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396066 0.000000 3 C 2.425060 1.400852 0.000000 4 C 2.809101 2.433600 1.408596 0.000000 5 C 2.423258 2.797768 2.428388 1.405518 0.000000 6 C 1.399611 2.419888 2.799152 2.429539 1.395548 7 H 1.088422 2.157664 3.411275 3.897509 3.408864 8 H 2.156204 1.089534 2.161682 3.420864 3.887272 9 H 3.407364 3.886142 3.416904 2.165113 1.088393 10 H 2.160006 3.406428 3.888380 3.415458 2.156040 11 O 4.675588 3.545061 2.389093 2.859223 4.180732 12 O 6.404981 5.478536 4.088777 3.796696 5.052543 13 S 5.327926 4.485432 3.133751 2.788318 4.010390 14 C 3.805121 2.523571 1.502239 2.511224 3.799682 15 H 4.064512 2.680985 2.192311 3.440893 4.601073 16 H 4.431010 3.202360 2.181481 2.948156 4.259179 17 C 4.291745 3.794800 2.511887 1.483418 2.503696 18 H 4.828409 4.586863 3.428580 2.162518 2.644816 19 H 4.763142 4.227591 2.971573 2.136690 3.078587 6 7 8 9 10 6 C 0.000000 7 H 2.160840 0.000000 8 H 3.406709 2.483059 0.000000 9 H 2.153828 4.304376 4.975636 0.000000 10 H 1.089231 2.487753 4.305143 2.478047 0.000000 11 O 4.927572 5.606019 3.858838 4.864757 5.978306 12 O 6.224784 7.455406 6.002092 5.299657 7.180648 13 S 5.131305 6.374293 5.092306 4.335626 6.081984 14 C 4.300619 4.679359 2.734193 4.673681 5.389740 15 H 4.846755 4.753035 2.446631 5.556412 5.915517 16 H 4.854715 5.302185 3.384517 5.048225 5.926882 17 C 3.785821 5.380000 4.671090 2.715078 4.657811 18 H 4.033095 5.897174 5.545621 2.407505 4.718283 19 H 4.298986 5.825607 5.041316 3.238169 5.146184 11 12 13 14 15 11 O 0.000000 12 O 2.571190 0.000000 13 S 1.679265 1.465047 0.000000 14 C 1.432675 3.354762 2.690215 0.000000 15 H 1.996253 4.209093 3.568061 1.108785 0.000000 16 H 2.085678 3.117002 2.941576 1.107114 1.803659 17 C 2.735105 2.603647 1.843009 2.898227 3.978046 18 H 3.619987 3.135723 2.413986 3.958294 5.010732 19 H 3.284598 2.579609 2.437600 3.187836 4.293405 16 17 18 19 16 H 0.000000 17 C 3.035477 0.000000 18 H 4.138273 1.105796 0.000000 19 H 2.924945 1.113014 1.757140 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168764 0.456075 -0.087675 2 6 0 2.060285 1.284393 0.097156 3 6 0 0.779518 0.731140 0.223384 4 6 0 0.605543 -0.665401 0.163795 5 6 0 1.725398 -1.489853 -0.040374 6 6 0 2.998362 -0.931107 -0.162512 7 1 0 4.163298 0.888750 -0.179097 8 1 0 2.192578 2.364966 0.141268 9 1 0 1.602280 -2.569845 -0.095673 10 1 0 3.862086 -1.576951 -0.315125 11 8 0 -1.419147 1.212247 -0.577974 12 8 0 -3.158585 -0.326164 0.525958 13 16 0 -2.087486 -0.324751 -0.473597 14 6 0 -0.426316 1.614419 0.373394 15 1 0 -0.234456 2.670700 0.096151 16 1 0 -0.852206 1.582089 1.394802 17 6 0 -0.736983 -1.267045 0.353995 18 1 0 -0.789594 -2.307932 -0.015559 19 1 0 -0.969778 -1.340144 1.439934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4250240 0.6884124 0.5671573 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0772606074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000048 0.000204 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789666799565E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039832 0.000071642 -0.000013941 2 6 0.000014577 -0.000007500 -0.000014813 3 6 0.000000461 0.000066746 0.000033380 4 6 -0.000069454 -0.000061468 0.000015287 5 6 0.000013507 0.000005817 -0.000016023 6 6 0.000070214 -0.000053382 0.000003192 7 1 -0.000004088 -0.000001920 0.000015556 8 1 -0.000005600 0.000014721 -0.000010521 9 1 0.000008342 -0.000006018 0.000000987 10 1 -0.000008871 -0.000002300 -0.000004835 11 8 -0.000078416 0.000117425 -0.000055273 12 8 -0.000105706 -0.000037746 -0.000095124 13 16 -0.000335407 -0.000034858 0.000402084 14 6 0.000064064 -0.000020572 0.000040359 15 1 -0.000042452 -0.000042804 0.000015664 16 1 -0.000016786 0.000024547 -0.000031885 17 6 0.000516981 0.000067117 -0.000151619 18 1 -0.000002311 -0.000042788 -0.000037639 19 1 0.000020778 -0.000056657 -0.000094834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516981 RMS 0.000108702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000537772 RMS 0.000062286 Search for a local minimum. Step number 34 out of a maximum of 110 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 29 30 31 32 33 34 DE= -4.63D-06 DEPred=-3.29D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 3.2588D+00 7.3209D-02 Trust test= 1.41D+00 RLast= 2.44D-02 DXMaxT set to 1.94D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00107 0.00706 0.01140 0.01899 0.01978 Eigenvalues --- 0.02020 0.02128 0.02151 0.02195 0.02223 Eigenvalues --- 0.02395 0.04081 0.04690 0.05135 0.05365 Eigenvalues --- 0.06730 0.07362 0.10875 0.12353 0.12582 Eigenvalues --- 0.13547 0.15389 0.15991 0.16003 0.16017 Eigenvalues --- 0.17956 0.19907 0.22000 0.22543 0.23507 Eigenvalues --- 0.24555 0.24847 0.31233 0.33111 0.33665 Eigenvalues --- 0.33684 0.33725 0.33980 0.36301 0.37822 Eigenvalues --- 0.39114 0.39373 0.40555 0.40803 0.44164 Eigenvalues --- 0.45644 0.47681 0.48565 0.50681 0.57207 Eigenvalues --- 1.00172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.31063462D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23854 -0.17124 -0.20572 0.10346 0.03496 Iteration 1 RMS(Cart)= 0.00084522 RMS(Int)= 0.00001127 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63818 0.00000 0.00016 -0.00002 0.00014 2.63832 R2 2.64488 -0.00008 -0.00020 -0.00008 -0.00029 2.64459 R3 2.05682 0.00000 -0.00005 0.00004 -0.00001 2.05681 R4 2.64723 -0.00001 -0.00023 0.00004 -0.00018 2.64704 R5 2.05892 -0.00002 -0.00002 -0.00004 -0.00005 2.05887 R6 2.66186 -0.00009 0.00003 -0.00008 -0.00005 2.66182 R7 2.83882 -0.00004 0.00014 -0.00007 0.00007 2.83889 R8 2.65604 -0.00004 -0.00017 -0.00006 -0.00023 2.65581 R9 2.80325 0.00000 0.00018 -0.00001 0.00018 2.80343 R10 2.63720 -0.00002 0.00015 -0.00003 0.00012 2.63732 R11 2.05676 -0.00001 -0.00003 -0.00001 -0.00004 2.05672 R12 2.05835 0.00001 -0.00005 0.00005 0.00000 2.05835 R13 3.17335 -0.00008 -0.00008 0.00010 0.00002 3.17337 R14 2.70736 0.00002 0.00021 0.00000 0.00020 2.70757 R15 2.76854 -0.00014 0.00017 -0.00016 0.00002 2.76855 R16 3.48278 -0.00054 -0.00101 -0.00076 -0.00176 3.48102 R17 2.09530 0.00001 -0.00044 0.00021 -0.00023 2.09507 R18 2.09214 -0.00003 0.00007 -0.00011 -0.00004 2.09210 R19 2.08965 -0.00002 -0.00003 0.00006 0.00003 2.08968 R20 2.10329 -0.00010 0.00026 -0.00021 0.00005 2.10334 A1 2.09262 0.00000 -0.00002 0.00002 0.00000 2.09263 A2 2.09529 0.00000 -0.00017 0.00004 -0.00013 2.09515 A3 2.09526 0.00000 0.00019 -0.00006 0.00013 2.09539 A4 2.09849 -0.00001 -0.00006 0.00001 -0.00005 2.09844 A5 2.09139 0.00001 -0.00021 0.00009 -0.00012 2.09127 A6 2.09331 0.00000 0.00027 -0.00010 0.00017 2.09348 A7 2.09517 0.00000 0.00011 -0.00010 0.00000 2.09517 A8 2.10675 0.00002 -0.00002 0.00012 0.00008 2.10684 A9 2.08062 -0.00002 -0.00010 -0.00003 -0.00011 2.08052 A10 2.08208 0.00002 -0.00005 0.00012 0.00006 2.08215 A11 2.10419 -0.00004 0.00011 -0.00027 -0.00013 2.10407 A12 2.09648 0.00002 -0.00006 0.00015 0.00007 2.09654 A13 2.09975 -0.00001 -0.00001 -0.00006 -0.00006 2.09969 A14 2.09360 0.00000 0.00022 -0.00006 0.00016 2.09375 A15 2.08981 0.00001 -0.00021 0.00012 -0.00009 2.08972 A16 2.09809 0.00001 0.00002 0.00001 0.00003 2.09812 A17 2.09280 -0.00001 0.00017 -0.00006 0.00011 2.09291 A18 2.09229 0.00000 -0.00019 0.00005 -0.00014 2.09215 A19 2.08457 -0.00005 -0.00027 -0.00022 -0.00045 2.08412 A20 1.91162 0.00003 0.00004 0.00028 0.00030 1.91193 A21 1.77648 0.00004 -0.00003 -0.00013 -0.00009 1.77639 A22 1.80171 -0.00001 -0.00013 0.00008 -0.00006 1.80165 A23 1.90170 -0.00004 -0.00023 -0.00028 -0.00051 1.90119 A24 1.96464 0.00002 0.00012 -0.00002 0.00010 1.96474 A25 1.79394 0.00006 0.00044 0.00004 0.00048 1.79441 A26 1.90188 0.00000 0.00036 -0.00008 0.00028 1.90216 A27 1.98039 0.00008 0.00013 0.00028 0.00046 1.98085 A28 1.96273 -0.00005 -0.00004 -0.00032 -0.00037 1.96236 A29 1.91881 -0.00002 -0.00029 -0.00012 -0.00042 1.91839 A30 1.87165 -0.00004 0.00056 -0.00016 0.00038 1.87203 A31 1.89488 -0.00003 0.00020 -0.00009 0.00010 1.89497 A32 1.82792 0.00004 -0.00061 0.00043 -0.00018 1.82774 A33 3.86652 0.00001 0.00048 -0.00011 0.00038 3.86690 A34 3.69582 0.00006 0.00079 -0.00004 0.00075 3.69657 A35 2.21006 -0.00001 -0.00037 0.00017 -0.00021 2.20986 A36 2.03125 0.00001 0.00026 0.00017 0.00043 2.03167 D1 0.01280 0.00001 0.00011 0.00022 0.00033 0.01313 D2 -3.12667 0.00000 0.00019 0.00023 0.00041 -3.12625 D3 -3.13484 0.00001 0.00014 0.00028 0.00042 -3.13443 D4 0.00887 0.00001 0.00022 0.00029 0.00050 0.00938 D5 -0.01054 0.00000 -0.00041 0.00003 -0.00038 -0.01091 D6 3.13260 0.00000 -0.00050 0.00010 -0.00040 3.13221 D7 3.13711 0.00000 -0.00043 -0.00003 -0.00046 3.13665 D8 -0.00294 -0.00001 -0.00052 0.00004 -0.00048 -0.00342 D9 -0.00027 -0.00001 0.00049 -0.00041 0.00007 -0.00019 D10 -3.10321 0.00000 0.00053 0.00007 0.00060 -3.10261 D11 3.13920 -0.00001 0.00041 -0.00042 -0.00001 3.13919 D12 0.03626 0.00000 0.00045 0.00006 0.00051 0.03677 D13 -0.01441 0.00001 -0.00079 0.00036 -0.00043 -0.01484 D14 3.09570 0.00002 -0.00124 0.00078 -0.00046 3.09524 D15 3.08910 0.00000 -0.00083 -0.00011 -0.00094 3.08817 D16 -0.08397 0.00001 -0.00128 0.00031 -0.00097 -0.08494 D17 2.26257 0.00002 0.00106 -0.00100 0.00006 2.26263 D18 -1.89167 -0.00002 0.00086 -0.00101 -0.00015 -1.89182 D19 -0.84069 0.00003 0.00110 -0.00052 0.00058 -0.84011 D20 1.28826 -0.00001 0.00090 -0.00053 0.00037 1.28863 D21 0.01671 0.00000 0.00050 -0.00012 0.00038 0.01709 D22 -3.13358 0.00000 0.00058 -0.00020 0.00038 -3.13321 D23 -3.09355 -0.00001 0.00095 -0.00053 0.00042 -3.09313 D24 0.03935 -0.00001 0.00102 -0.00062 0.00041 0.03976 D25 0.70827 0.00002 0.00000 0.00006 0.00007 0.70834 D26 2.83649 0.00000 0.00082 -0.00019 0.00064 2.83713 D27 -1.41734 0.00001 -0.00015 0.00008 -0.00007 -1.41741 D28 -2.46507 0.00003 -0.00045 0.00049 0.00004 -2.46503 D29 -0.33684 0.00001 0.00036 0.00024 0.00061 -0.33623 D30 1.69251 0.00002 -0.00060 0.00050 -0.00010 1.69241 D31 -0.00431 0.00000 0.00009 -0.00008 0.00002 -0.00429 D32 3.13574 0.00000 0.00019 -0.00015 0.00004 3.13577 D33 -3.13722 0.00000 0.00001 0.00001 0.00002 -3.13720 D34 0.00282 0.00000 0.00011 -0.00006 0.00004 0.00287 D35 1.43586 -0.00002 -0.00219 -0.00029 -0.00248 1.43338 D36 -0.46284 -0.00004 -0.00205 -0.00042 -0.00247 -0.46532 D37 1.10197 0.00001 0.00100 0.00063 0.00165 1.10362 D38 -3.07802 0.00000 0.00047 0.00075 0.00123 -3.07679 D39 -0.41779 0.00001 0.00157 -0.00001 0.00156 -0.41623 D40 -2.59596 0.00004 0.00111 0.00033 0.00144 -2.59452 D41 1.72111 0.00002 0.00144 -0.00004 0.00141 1.72252 D42 -2.39991 -0.00003 0.00158 -0.00029 0.00128 -2.39862 D43 1.70511 0.00000 0.00112 0.00005 0.00116 1.70627 D44 -0.26101 -0.00002 0.00145 -0.00032 0.00113 -0.25988 Item Value Threshold Converged? Maximum Force 0.000538 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.004166 0.001800 NO RMS Displacement 0.000845 0.001200 YES Predicted change in Energy=-6.269734D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696406 2.290527 0.168181 2 6 0 -2.307866 2.319932 0.310666 3 6 0 -1.632671 3.544730 0.388725 4 6 0 -2.353763 4.752963 0.323363 5 6 0 -3.749246 4.713138 0.161572 6 6 0 -4.414876 3.488746 0.087237 7 1 0 -4.218616 1.337075 0.114550 8 1 0 -1.748305 1.386353 0.359132 9 1 0 -4.316223 5.640243 0.101879 10 1 0 -5.497244 3.466086 -0.032739 11 8 0 0.372349 4.494947 -0.496279 12 8 0 0.835392 6.799519 0.546340 13 16 0 -0.038956 6.120974 -0.413599 14 6 0 -0.134624 3.589818 0.491943 15 1 0 0.353059 2.631734 0.221060 16 1 0 0.212987 3.899552 1.496375 17 6 0 -1.657398 6.055345 0.463660 18 1 0 -2.265818 6.901254 0.093416 19 1 0 -1.486424 6.279813 1.540342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.425008 1.400754 0.000000 4 C 2.808979 2.433498 1.408572 0.000000 5 C 2.423195 2.797721 2.428305 1.405395 0.000000 6 C 1.399456 2.419822 2.799053 2.429442 1.395609 7 H 1.088417 2.157646 3.411162 3.897380 3.408859 8 H 2.156175 1.089508 2.161675 3.420808 3.887196 9 H 3.407222 3.886072 3.416857 2.165079 1.088371 10 H 2.159936 3.406425 3.888283 3.415308 2.156013 11 O 4.675012 3.544771 2.388775 2.858334 4.179464 12 O 6.403999 5.477437 4.087766 3.795895 5.051727 13 S 5.328014 4.485581 3.133797 2.787992 4.009873 14 C 3.805163 2.523579 1.502275 2.511156 3.799537 15 H 4.064158 2.680628 2.191984 3.440489 4.600509 16 H 4.431299 3.202469 2.181569 2.948301 4.259450 17 C 4.291702 3.794710 2.511855 1.483511 2.503718 18 H 4.828144 4.586663 3.428460 2.162351 2.644439 19 H 4.762483 4.227000 2.971244 2.136489 3.078286 6 7 8 9 10 6 C 0.000000 7 H 2.160775 0.000000 8 H 3.406550 2.482878 0.000000 9 H 2.153808 4.304293 4.975537 0.000000 10 H 1.089233 2.487824 4.305043 2.477881 0.000000 11 O 4.926505 5.605553 3.859049 4.863353 5.977085 12 O 6.223930 7.454377 6.001075 5.299114 7.179790 13 S 5.131095 6.374495 5.092704 4.334955 6.081644 14 C 4.300530 4.679344 2.734385 4.673560 5.389646 15 H 4.846192 4.752651 2.446583 5.555855 5.914947 16 H 4.855054 5.302343 3.384695 5.048601 5.927295 17 C 3.785870 5.379942 4.671047 2.715243 4.657799 18 H 4.032828 5.896944 5.545499 2.407152 4.717882 19 H 4.298535 5.824810 5.040813 3.238208 5.145709 11 12 13 14 15 11 O 0.000000 12 O 2.571481 0.000000 13 S 1.679277 1.465056 0.000000 14 C 1.432782 3.353517 2.689965 0.000000 15 H 1.996625 4.208192 3.568090 1.108664 0.000000 16 H 2.085800 3.114444 2.940440 1.107092 1.803722 17 C 2.734263 2.602813 1.842076 2.898010 3.977675 18 H 3.619113 3.135761 2.413466 3.958084 5.010351 19 H 3.284601 2.578558 2.436858 3.187880 4.293329 16 17 18 19 16 H 0.000000 17 C 3.035174 0.000000 18 H 4.137993 1.105812 0.000000 19 H 2.924991 1.113041 1.757055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168718 0.455850 -0.086763 2 6 0 2.060233 1.284331 0.097874 3 6 0 0.779445 0.731219 0.223418 4 6 0 0.605350 -0.665265 0.163444 5 6 0 1.724981 -1.489760 -0.040927 6 6 0 2.998111 -0.931104 -0.162453 7 1 0 4.163340 0.888504 -0.177262 8 1 0 2.192794 2.364833 0.142250 9 1 0 1.601823 -2.569691 -0.096888 10 1 0 3.861683 -1.577105 -0.315275 11 8 0 -1.418412 1.211482 -0.579715 12 8 0 -3.157722 -0.325242 0.527440 13 16 0 -2.087581 -0.325017 -0.473153 14 6 0 -0.426538 1.614522 0.372446 15 1 0 -0.234156 2.670527 0.094996 16 1 0 -0.853240 1.582391 1.393498 17 6 0 -0.737384 -1.266707 0.353547 18 1 0 -0.789655 -2.307701 -0.015802 19 1 0 -0.969720 -1.339915 1.439605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253260 0.6885251 0.5672828 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0946175718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000004 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675575737E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021086 -0.000011207 -0.000000089 2 6 -0.000030767 -0.000044277 -0.000017599 3 6 0.000050008 0.000044323 0.000032721 4 6 -0.000030099 0.000006260 0.000014994 5 6 -0.000044859 -0.000002235 -0.000014387 6 6 0.000009957 0.000026988 -0.000002270 7 1 -0.000010992 -0.000005919 0.000003098 8 1 0.000008369 0.000007948 -0.000003865 9 1 0.000006280 0.000006305 0.000003314 10 1 -0.000013940 -0.000007233 -0.000001373 11 8 -0.000035736 0.000070555 0.000018384 12 8 -0.000058888 -0.000039290 -0.000073549 13 16 -0.000123422 -0.000017425 0.000194621 14 6 0.000002721 0.000026400 0.000005706 15 1 0.000018606 -0.000056390 -0.000002515 16 1 -0.000006334 0.000014394 -0.000031865 17 6 0.000229578 0.000034918 -0.000017408 18 1 -0.000004913 -0.000013330 -0.000048137 19 1 0.000013346 -0.000040787 -0.000059781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229578 RMS 0.000051695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225750 RMS 0.000030017 Search for a local minimum. Step number 35 out of a maximum of 110 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 29 30 31 32 33 34 35 DE= -8.78D-07 DEPred=-6.27D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 6.30D-03 DXMaxT set to 1.94D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00097 0.00707 0.01235 0.01899 0.01984 Eigenvalues --- 0.02019 0.02128 0.02149 0.02191 0.02237 Eigenvalues --- 0.02412 0.04045 0.04635 0.05320 0.05388 Eigenvalues --- 0.06748 0.07489 0.10361 0.12284 0.12608 Eigenvalues --- 0.13645 0.15547 0.15970 0.16003 0.16023 Eigenvalues --- 0.17810 0.18835 0.21984 0.22256 0.22589 Eigenvalues --- 0.24554 0.25106 0.27771 0.33175 0.33667 Eigenvalues --- 0.33684 0.33706 0.33973 0.36211 0.37762 Eigenvalues --- 0.37824 0.39332 0.40142 0.40639 0.42783 Eigenvalues --- 0.44898 0.47661 0.48442 0.48584 0.58161 Eigenvalues --- 0.98507 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.61844895D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65856 -0.70182 -0.06549 0.19801 -0.08926 Iteration 1 RMS(Cart)= 0.00021957 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 0.00000 0.00007 -0.00006 0.00001 2.63833 R2 2.64459 0.00003 -0.00004 0.00007 0.00003 2.64462 R3 2.05681 0.00001 0.00003 0.00001 0.00003 2.05684 R4 2.64704 0.00004 0.00001 0.00006 0.00007 2.64711 R5 2.05887 0.00000 -0.00003 0.00001 -0.00002 2.05885 R6 2.66182 0.00000 -0.00004 0.00008 0.00004 2.66185 R7 2.83889 -0.00001 -0.00004 0.00003 0.00000 2.83889 R8 2.65581 0.00003 -0.00002 0.00004 0.00001 2.65582 R9 2.80343 0.00000 0.00006 0.00005 0.00010 2.80353 R10 2.63732 0.00000 0.00006 -0.00005 0.00001 2.63733 R11 2.05672 0.00000 0.00000 0.00000 -0.00001 2.05672 R12 2.05835 0.00001 0.00004 0.00000 0.00005 2.05840 R13 3.17337 -0.00006 -0.00042 0.00019 -0.00023 3.17315 R14 2.70757 -0.00002 0.00017 -0.00011 0.00007 2.70764 R15 2.76855 -0.00010 -0.00005 -0.00007 -0.00012 2.76844 R16 3.48102 -0.00023 -0.00070 -0.00029 -0.00100 3.48002 R17 2.09507 0.00006 -0.00001 0.00012 0.00011 2.09518 R18 2.09210 -0.00003 -0.00008 -0.00001 -0.00008 2.09202 R19 2.08968 0.00001 0.00001 0.00007 0.00009 2.08977 R20 2.10334 -0.00006 -0.00011 -0.00002 -0.00013 2.10321 A1 2.09263 0.00000 0.00001 0.00002 0.00003 2.09266 A2 2.09515 0.00000 -0.00002 0.00002 0.00000 2.09515 A3 2.09539 -0.00001 0.00001 -0.00004 -0.00003 2.09536 A4 2.09844 0.00000 -0.00002 0.00000 -0.00002 2.09842 A5 2.09127 0.00001 0.00002 0.00005 0.00007 2.09133 A6 2.09348 -0.00001 0.00000 -0.00005 -0.00005 2.09343 A7 2.09517 -0.00001 -0.00002 -0.00004 -0.00006 2.09511 A8 2.10684 0.00001 0.00006 -0.00004 0.00004 2.10688 A9 2.08052 0.00000 -0.00005 0.00008 0.00001 2.08053 A10 2.08215 0.00001 0.00007 0.00003 0.00010 2.08225 A11 2.10407 -0.00004 -0.00015 -0.00007 -0.00024 2.10383 A12 2.09654 0.00002 0.00008 0.00004 0.00014 2.09668 A13 2.09969 -0.00001 -0.00005 -0.00003 -0.00008 2.09960 A14 2.09375 0.00000 0.00001 -0.00002 0.00000 2.09375 A15 2.08972 0.00001 0.00003 0.00005 0.00009 2.08980 A16 2.09812 0.00000 0.00001 0.00002 0.00003 2.09815 A17 2.09291 -0.00001 0.00000 -0.00004 -0.00003 2.09288 A18 2.09215 0.00000 -0.00001 0.00002 0.00001 2.09216 A19 2.08412 -0.00001 -0.00009 0.00013 0.00002 2.08413 A20 1.91193 0.00000 0.00023 -0.00005 0.00019 1.91212 A21 1.77639 0.00002 -0.00007 0.00009 -0.00002 1.77636 A22 1.80165 0.00001 -0.00014 0.00017 0.00004 1.80169 A23 1.90119 -0.00001 -0.00036 0.00016 -0.00021 1.90098 A24 1.96474 0.00001 0.00010 -0.00004 0.00005 1.96480 A25 1.79441 0.00003 0.00022 -0.00002 0.00020 1.79461 A26 1.90216 0.00000 0.00011 -0.00003 0.00008 1.90224 A27 1.98085 0.00004 0.00023 0.00002 0.00022 1.98107 A28 1.96236 -0.00003 -0.00025 -0.00007 -0.00032 1.96205 A29 1.91839 -0.00001 -0.00015 -0.00004 -0.00018 1.91821 A30 1.87203 -0.00002 0.00000 -0.00009 -0.00007 1.87196 A31 1.89497 -0.00002 -0.00005 0.00007 0.00002 1.89500 A32 1.82774 0.00003 0.00023 0.00012 0.00034 1.82808 A33 3.86690 0.00000 0.00021 -0.00007 0.00014 3.86704 A34 3.69657 0.00002 0.00033 -0.00005 0.00029 3.69686 A35 2.20986 0.00001 0.00011 0.00002 0.00014 2.20999 A36 2.03167 -0.00001 0.00013 -0.00017 -0.00004 2.03163 D1 0.01313 0.00000 0.00023 -0.00004 0.00019 0.01332 D2 -3.12625 0.00000 0.00024 0.00001 0.00025 -3.12600 D3 -3.13443 0.00000 0.00030 -0.00009 0.00021 -3.13421 D4 0.00938 0.00000 0.00032 -0.00005 0.00027 0.00965 D5 -0.01091 0.00000 -0.00011 0.00006 -0.00005 -0.01097 D6 3.13221 0.00000 -0.00005 -0.00005 -0.00011 3.13210 D7 3.13665 0.00000 -0.00019 0.00011 -0.00008 3.13657 D8 -0.00342 0.00000 -0.00013 0.00000 -0.00013 -0.00355 D9 -0.00019 -0.00001 -0.00019 -0.00002 -0.00022 -0.00041 D10 -3.10261 0.00000 0.00023 0.00001 0.00025 -3.10236 D11 3.13919 -0.00001 -0.00020 -0.00007 -0.00027 3.13892 D12 0.03677 0.00000 0.00022 -0.00003 0.00019 0.03696 D13 -0.01484 0.00001 0.00004 0.00007 0.00010 -0.01474 D14 3.09524 0.00001 0.00019 0.00014 0.00033 3.09557 D15 3.08817 0.00000 -0.00038 0.00003 -0.00035 3.08781 D16 -0.08494 0.00001 -0.00023 0.00010 -0.00013 -0.08507 D17 2.26263 0.00001 -0.00043 0.00011 -0.00031 2.26232 D18 -1.89182 -0.00002 -0.00065 0.00003 -0.00062 -1.89244 D19 -0.84011 0.00002 -0.00001 0.00015 0.00015 -0.83996 D20 1.28863 -0.00001 -0.00023 0.00007 -0.00016 1.28847 D21 0.01709 0.00000 0.00008 -0.00005 0.00003 0.01712 D22 -3.13321 0.00000 -0.00001 0.00003 0.00002 -3.13319 D23 -3.09313 -0.00001 -0.00007 -0.00012 -0.00018 -3.09331 D24 0.03976 -0.00001 -0.00016 -0.00004 -0.00020 0.03956 D25 0.70834 0.00000 0.00014 0.00009 0.00022 0.70856 D26 2.83713 -0.00002 0.00013 -0.00007 0.00005 2.83719 D27 -1.41741 0.00000 0.00016 0.00001 0.00017 -1.41724 D28 -2.46503 0.00001 0.00030 0.00016 0.00045 -2.46458 D29 -0.33623 -0.00001 0.00028 0.00000 0.00028 -0.33595 D30 1.69241 0.00001 0.00031 0.00008 0.00040 1.69280 D31 -0.00429 0.00000 -0.00004 -0.00001 -0.00006 -0.00435 D32 3.13577 0.00000 -0.00010 0.00010 0.00000 3.13577 D33 -3.13720 0.00000 0.00004 -0.00009 -0.00004 -3.13724 D34 0.00287 0.00000 -0.00001 0.00002 0.00001 0.00288 D35 1.43338 0.00001 -0.00114 0.00097 -0.00018 1.43320 D36 -0.46532 -0.00001 -0.00103 0.00075 -0.00028 -0.46560 D37 1.10362 0.00000 0.00092 -0.00070 0.00021 1.10383 D38 -3.07679 0.00001 0.00082 -0.00056 0.00025 -3.07654 D39 -0.41623 0.00000 0.00045 -0.00048 -0.00003 -0.41626 D40 -2.59452 0.00002 0.00061 -0.00034 0.00028 -2.59424 D41 1.72252 0.00000 0.00037 -0.00047 -0.00010 1.72242 D42 -2.39862 -0.00002 0.00027 -0.00052 -0.00025 -2.39887 D43 1.70627 0.00001 0.00044 -0.00038 0.00006 1.70633 D44 -0.25988 -0.00001 0.00020 -0.00051 -0.00031 -0.26019 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000775 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.734437D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0884 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4008 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0895 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,14) 1.5023 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0892 -DE/DX = 0.0 ! ! R13 R(11,13) 1.6793 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.4328 -DE/DX = 0.0 ! ! R15 R(12,13) 1.4651 -DE/DX = -0.0001 ! ! R16 R(13,17) 1.8421 -DE/DX = -0.0002 ! ! R17 R(14,15) 1.1087 -DE/DX = 0.0001 ! ! R18 R(14,16) 1.1071 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1058 -DE/DX = 0.0 ! ! R20 R(17,19) 1.113 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 119.8987 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.0434 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0571 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2319 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8207 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.9473 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0446 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.713 -DE/DX = 0.0 ! ! A9 A(4,3,14) 119.2049 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.2982 -DE/DX = 0.0 ! ! A11 A(3,4,17) 120.554 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.123 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3031 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.9631 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.7319 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.2133 -DE/DX = 0.0 ! ! A17 A(1,6,10) 119.915 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.8716 -DE/DX = 0.0 ! ! A19 A(13,11,14) 119.4111 -DE/DX = 0.0 ! ! A20 A(11,13,12) 109.5453 -DE/DX = 0.0 ! ! A21 A(11,13,17) 101.7794 -DE/DX = 0.0 ! ! A22 A(12,13,17) 103.227 -DE/DX = 0.0 ! ! A23 A(3,14,11) 108.93 -DE/DX = 0.0 ! ! A24 A(3,14,16) 112.5715 -DE/DX = 0.0 ! ! A25 A(11,14,15) 102.8123 -DE/DX = 0.0 ! ! A26 A(15,14,16) 108.9857 -DE/DX = 0.0 ! ! A27 A(4,17,13) 113.4942 -DE/DX = 0.0 ! ! A28 A(4,17,18) 112.4351 -DE/DX = 0.0 ! ! A29 A(4,17,19) 109.9156 -DE/DX = 0.0 ! ! A30 A(13,17,18) 107.2595 -DE/DX = 0.0 ! ! A31 A(13,17,19) 108.574 -DE/DX = 0.0 ! ! A32 A(18,17,19) 104.7217 -DE/DX = 0.0 ! ! A33 L(3,14,15,16,-1) 221.5572 -DE/DX = 0.0 ! ! A34 L(11,14,16,15,-1) 211.798 -DE/DX = 0.0 ! ! A35 L(3,14,15,16,-2) 126.6156 -DE/DX = 0.0 ! ! A36 L(11,14,16,15,-2) 116.4062 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.7523 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.5895 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.5372 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6253 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.4622 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7166 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.1959 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.011 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -177.7665 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.8622 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 2.1067 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8505 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 177.3441 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 176.9388 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -4.8666 -DE/DX = 0.0 ! ! D17 D(2,3,14,11) 129.6392 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -108.3931 -DE/DX = 0.0 ! ! D19 D(4,3,14,11) -48.1349 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 73.8328 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.9793 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.5195 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) -177.2232 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) 2.278 -DE/DX = 0.0 ! ! D25 D(3,4,17,13) 40.5847 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 162.5558 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -81.2119 -DE/DX = 0.0 ! ! D28 D(5,4,17,13) -141.2356 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -19.2645 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 96.9677 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.2459 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 179.6666 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) -179.7482 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.1643 -DE/DX = 0.0 ! ! D35 D(14,11,13,12) 82.1266 -DE/DX = 0.0 ! ! D36 D(14,11,13,17) -26.6606 -DE/DX = 0.0 ! ! D37 D(13,11,14,3) 63.2326 -DE/DX = 0.0 ! ! D38 D(13,11,14,15) -176.2871 -DE/DX = 0.0 ! ! D39 D(11,13,17,4) -23.848 -DE/DX = 0.0 ! ! D40 D(11,13,17,18) -148.6549 -DE/DX = 0.0 ! ! D41 D(11,13,17,19) 98.6932 -DE/DX = 0.0 ! ! D42 D(12,13,17,4) -137.431 -DE/DX = 0.0 ! ! D43 D(12,13,17,18) 97.7621 -DE/DX = 0.0 ! ! D44 D(12,13,17,19) -14.8898 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696406 2.290527 0.168181 2 6 0 -2.307866 2.319932 0.310666 3 6 0 -1.632671 3.544730 0.388725 4 6 0 -2.353763 4.752963 0.323363 5 6 0 -3.749246 4.713138 0.161572 6 6 0 -4.414876 3.488746 0.087237 7 1 0 -4.218616 1.337075 0.114550 8 1 0 -1.748305 1.386353 0.359132 9 1 0 -4.316223 5.640243 0.101879 10 1 0 -5.497244 3.466086 -0.032739 11 8 0 0.372349 4.494947 -0.496279 12 8 0 0.835392 6.799519 0.546340 13 16 0 -0.038956 6.120974 -0.413599 14 6 0 -0.134624 3.589818 0.491943 15 1 0 0.353059 2.631734 0.221060 16 1 0 0.212987 3.899552 1.496375 17 6 0 -1.657398 6.055345 0.463660 18 1 0 -2.265818 6.901254 0.093416 19 1 0 -1.486424 6.279813 1.540342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.425008 1.400754 0.000000 4 C 2.808979 2.433498 1.408572 0.000000 5 C 2.423195 2.797721 2.428305 1.405395 0.000000 6 C 1.399456 2.419822 2.799053 2.429442 1.395609 7 H 1.088417 2.157646 3.411162 3.897380 3.408859 8 H 2.156175 1.089508 2.161675 3.420808 3.887196 9 H 3.407222 3.886072 3.416857 2.165079 1.088371 10 H 2.159936 3.406425 3.888283 3.415308 2.156013 11 O 4.675012 3.544771 2.388775 2.858334 4.179464 12 O 6.403999 5.477437 4.087766 3.795895 5.051727 13 S 5.328014 4.485581 3.133797 2.787992 4.009873 14 C 3.805163 2.523579 1.502275 2.511156 3.799537 15 H 4.064158 2.680628 2.191984 3.440489 4.600509 16 H 4.431299 3.202469 2.181569 2.948301 4.259450 17 C 4.291702 3.794710 2.511855 1.483511 2.503718 18 H 4.828144 4.586663 3.428460 2.162351 2.644439 19 H 4.762483 4.227000 2.971244 2.136489 3.078286 6 7 8 9 10 6 C 0.000000 7 H 2.160775 0.000000 8 H 3.406550 2.482878 0.000000 9 H 2.153808 4.304293 4.975537 0.000000 10 H 1.089233 2.487824 4.305043 2.477881 0.000000 11 O 4.926505 5.605553 3.859049 4.863353 5.977085 12 O 6.223930 7.454377 6.001075 5.299114 7.179790 13 S 5.131095 6.374495 5.092704 4.334955 6.081644 14 C 4.300530 4.679344 2.734385 4.673560 5.389646 15 H 4.846192 4.752651 2.446583 5.555855 5.914947 16 H 4.855054 5.302343 3.384695 5.048601 5.927295 17 C 3.785870 5.379942 4.671047 2.715243 4.657799 18 H 4.032828 5.896944 5.545499 2.407152 4.717882 19 H 4.298535 5.824810 5.040813 3.238208 5.145709 11 12 13 14 15 11 O 0.000000 12 O 2.571481 0.000000 13 S 1.679277 1.465056 0.000000 14 C 1.432782 3.353517 2.689965 0.000000 15 H 1.996625 4.208192 3.568090 1.108664 0.000000 16 H 2.085800 3.114444 2.940440 1.107092 1.803722 17 C 2.734263 2.602813 1.842076 2.898010 3.977675 18 H 3.619113 3.135761 2.413466 3.958084 5.010351 19 H 3.284601 2.578558 2.436858 3.187880 4.293329 16 17 18 19 16 H 0.000000 17 C 3.035174 0.000000 18 H 4.137993 1.105812 0.000000 19 H 2.924991 1.113041 1.757055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168718 0.455850 -0.086763 2 6 0 2.060233 1.284331 0.097874 3 6 0 0.779445 0.731219 0.223418 4 6 0 0.605350 -0.665265 0.163444 5 6 0 1.724981 -1.489760 -0.040927 6 6 0 2.998111 -0.931104 -0.162453 7 1 0 4.163340 0.888504 -0.177262 8 1 0 2.192794 2.364833 0.142250 9 1 0 1.601823 -2.569691 -0.096888 10 1 0 3.861683 -1.577105 -0.315275 11 8 0 -1.418412 1.211482 -0.579715 12 8 0 -3.157722 -0.325242 0.527440 13 16 0 -2.087581 -0.325017 -0.473153 14 6 0 -0.426538 1.614522 0.372446 15 1 0 -0.234156 2.670527 0.094996 16 1 0 -0.853240 1.582391 1.393498 17 6 0 -0.737384 -1.266707 0.353547 18 1 0 -0.789655 -2.307701 -0.015802 19 1 0 -0.969720 -1.339915 1.439605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253260 0.6885251 0.5672828 ********************************************************************** 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 -- -1.16067 -1.11125 -1.07098 -1.00378 -0.98288 Alpha occ. eigenvalues -- -0.91669 -0.86999 -0.80694 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58626 -0.56336 Alpha occ. eigenvalues -- -0.54421 -0.53558 -0.52806 -0.51840 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46834 -0.45468 -0.44918 -0.40688 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32695 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01076 0.03001 0.04467 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13387 0.15743 Alpha virt. eigenvalues -- 0.16471 0.16927 0.17407 0.17636 0.18301 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19953 0.20470 0.20759 Alpha virt. eigenvalues -- 0.20971 0.21358 0.21554 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22950 0.23351 0.26538 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16067 -1.11125 -1.07098 -1.00378 -0.98288 1 1 C 1S 0.02691 0.30642 -0.20256 -0.33294 0.12038 2 1PX -0.01675 -0.11473 0.04467 0.04996 0.05323 3 1PY -0.00481 -0.04469 0.04223 -0.01898 -0.15163 4 1PZ 0.00146 0.01055 -0.00319 -0.00641 -0.01723 5 2 C 1S 0.04616 0.33295 -0.10992 -0.30112 -0.25340 6 1PX -0.02295 -0.03504 -0.06222 -0.06716 0.15215 7 1PY -0.01836 -0.11934 0.06334 0.03180 -0.03079 8 1PZ 0.00044 -0.00345 0.00728 0.01176 -0.02352 9 3 C 1S 0.13617 0.38618 0.06615 -0.01059 -0.39827 10 1PX -0.04635 0.06551 -0.14800 -0.11094 0.00912 11 1PY -0.02672 -0.06331 0.06625 -0.16879 -0.10195 12 1PZ -0.00314 -0.01558 0.00183 0.01144 -0.01949 13 4 C 1S 0.15800 0.36636 -0.05442 0.40576 -0.04522 14 1PX -0.04847 0.09684 -0.08977 -0.10174 0.07736 15 1PY 0.02179 0.06031 0.05207 -0.11165 -0.16547 16 1PZ 0.00248 -0.00852 0.00770 0.01294 -0.02785 17 5 C 1S 0.05814 0.32382 -0.18356 0.18958 0.29215 18 1PX -0.02541 0.00044 -0.03878 -0.16881 0.10615 19 1PY 0.02358 0.12510 -0.04902 -0.00469 0.00591 20 1PZ 0.00426 0.00909 -0.00016 0.02323 -0.01415 21 6 C 1S 0.02886 0.30698 -0.21949 -0.15102 0.36053 22 1PX -0.01700 -0.09889 0.04654 -0.06046 -0.04430 23 1PY 0.00713 0.06951 -0.03945 -0.11454 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 25 7 H 1S 0.00540 0.08617 -0.06561 -0.13334 0.04946 26 8 H 1S 0.01371 0.09941 -0.02193 -0.12627 -0.12386 27 9 H 1S 0.01996 0.09408 -0.05954 0.10094 0.12472 28 10 H 1S 0.00605 0.08677 -0.07201 -0.05851 0.15378 29 11 O 1S 0.32459 0.07893 0.59712 -0.20626 0.41898 30 1PX 0.00073 0.07349 0.13751 -0.01271 -0.07836 31 1PY -0.12124 0.02230 -0.00704 -0.02888 -0.08755 32 1PZ 0.09591 0.03303 0.14161 -0.03824 -0.01340 33 12 O 1S 0.47038 -0.24416 -0.33620 -0.18674 -0.13310 34 1PX 0.21757 -0.08182 -0.08826 -0.02083 -0.01676 35 1PY 0.00877 0.00105 0.02103 -0.02017 0.02142 36 1PZ -0.16655 0.07857 0.09287 0.04587 0.01483 37 13 S 1S 0.57409 -0.15252 -0.08849 0.02182 0.06606 38 1PX -0.05130 0.11350 0.18562 0.14040 0.07117 39 1PY 0.06736 0.00451 0.12770 -0.09933 0.12191 40 1PZ 0.23575 -0.07903 -0.09887 -0.00694 -0.05452 41 1D 0 -0.00362 -0.00591 -0.01743 -0.00588 -0.01520 42 1D+1 -0.04779 0.02846 0.03678 0.02836 0.00843 43 1D-1 -0.00689 0.00252 0.00421 -0.00690 -0.00312 44 1D+2 0.02411 -0.01124 -0.02688 -0.00095 -0.02387 45 1D-2 0.00739 -0.00015 0.01540 -0.01634 0.01550 46 14 C 1S 0.16117 0.18105 0.35710 -0.09930 -0.26647 47 1PX -0.04583 0.04948 -0.10912 0.02859 -0.18798 48 1PY -0.07156 -0.04996 -0.06424 -0.03244 0.00293 49 1PZ -0.03869 -0.02529 -0.10943 0.04075 -0.06856 50 15 H 1S 0.04346 0.06847 0.13043 -0.06312 -0.12686 51 16 H 1S 0.07072 0.06271 0.13007 -0.02903 -0.11223 52 17 C 1S 0.23169 0.08726 -0.01224 0.44137 -0.02778 53 1PX -0.04984 0.09979 0.01378 0.11249 -0.00167 54 1PY 0.07255 0.02398 0.02891 0.01412 -0.02588 55 1PZ -0.02519 -0.00378 -0.00257 -0.01309 -0.01612 56 18 H 1S 0.07880 0.03199 -0.02007 0.19523 0.00354 57 19 H 1S 0.09751 0.02875 -0.01007 0.17633 -0.02080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91669 -0.86999 -0.80694 -0.78786 -0.71642 1 1 C 1S -0.28136 0.24830 -0.14387 -0.21352 0.20148 2 1PX 0.03769 0.12613 0.02558 -0.12816 0.07096 3 1PY -0.14876 -0.12461 -0.20587 0.14107 0.16129 4 1PZ -0.01418 -0.02347 -0.01600 0.02449 0.00487 5 2 C 1S -0.28701 -0.14603 -0.15203 0.30057 -0.08856 6 1PX -0.13711 0.12529 -0.20311 -0.07310 0.25783 7 1PY 0.02349 0.02717 -0.04599 0.17446 -0.01060 8 1PZ 0.01762 -0.01252 0.02566 0.01945 -0.02299 9 3 C 1S 0.05665 -0.17352 0.25401 -0.09599 -0.17869 10 1PX -0.13365 -0.18465 -0.06781 0.15517 -0.13893 11 1PY 0.02221 0.13576 -0.00428 0.31349 -0.07399 12 1PZ 0.01783 0.03737 0.02037 -0.00029 0.03966 13 4 C 1S 0.03766 -0.19581 -0.10109 -0.27452 0.12801 14 1PX 0.16198 -0.19755 -0.00137 0.07472 0.12840 15 1PY -0.00848 -0.07629 0.25820 -0.21601 -0.11422 16 1PZ -0.01764 0.03073 -0.00462 -0.03353 -0.04570 17 5 C 1S 0.32369 -0.12620 -0.09558 0.30196 0.15644 18 1PX 0.07474 0.14302 0.21454 0.09925 -0.21979 19 1PY -0.00023 -0.05843 0.04705 -0.17918 0.00723 20 1PZ -0.00825 -0.01996 -0.03029 -0.02776 0.02224 21 6 C 1S 0.17661 0.28032 0.23757 -0.01765 -0.21941 22 1PX -0.10653 0.14623 0.04381 -0.16222 -0.08419 23 1PY -0.16701 0.07106 -0.06220 -0.24046 0.11834 24 1PZ 0.00225 -0.01263 -0.01123 0.00253 0.01727 25 7 H 1S -0.13961 0.15061 -0.09787 -0.13265 0.17189 26 8 H 1S -0.12455 -0.03929 -0.11008 0.23382 -0.02774 27 9 H 1S 0.14140 -0.02968 -0.08507 0.23684 0.07996 28 10 H 1S 0.08713 0.16948 0.14885 0.00061 -0.18706 29 11 O 1S -0.08181 -0.24095 -0.18906 -0.03723 -0.21660 30 1PX 0.12569 0.14558 -0.12040 -0.04658 -0.07190 31 1PY 0.17257 0.12104 -0.27938 -0.04147 -0.12816 32 1PZ 0.09069 0.11300 -0.06063 -0.01225 0.11144 33 12 O 1S 0.31400 -0.07831 -0.33266 -0.20456 -0.23221 34 1PX -0.00813 0.01853 0.07710 0.05535 0.09312 35 1PY 0.00209 -0.04313 0.02072 -0.01351 0.04735 36 1PZ -0.02550 0.02751 -0.05332 -0.03207 -0.10496 37 13 S 1S -0.20952 0.00607 0.35382 0.19701 0.25825 38 1PX -0.19598 0.07569 0.12617 0.06251 -0.00120 39 1PY -0.01419 -0.17732 0.06908 -0.03574 0.08562 40 1PZ 0.04184 0.06667 -0.04772 -0.01062 -0.03125 41 1D 0 0.01994 0.00822 -0.01537 -0.00484 -0.00504 42 1D+1 -0.03284 0.02205 0.01751 0.01247 -0.00231 43 1D-1 0.01439 -0.00148 -0.00642 -0.00707 0.01451 44 1D+2 0.02437 0.01441 -0.01970 -0.01308 -0.00414 45 1D-2 0.00105 -0.02687 0.01248 -0.00623 0.01043 46 14 C 1S 0.31074 0.33287 -0.01339 0.07125 0.21297 47 1PX -0.00169 -0.02237 0.18106 0.04608 -0.06379 48 1PY 0.03856 0.07002 -0.11178 0.11505 0.06737 49 1PZ 0.00348 0.05453 0.10447 0.03124 0.19285 50 15 H 1S 0.15142 0.17098 -0.06170 0.10108 0.10237 51 16 H 1S 0.13605 0.17815 0.01082 0.03745 0.21794 52 17 C 1S -0.28671 0.31399 -0.14184 0.07456 -0.24171 53 1PX 0.05822 -0.08864 -0.14991 -0.15339 0.05046 54 1PY -0.01343 -0.04473 0.14040 -0.10900 0.12968 55 1PZ 0.02101 0.02325 -0.06145 -0.02959 -0.11080 56 18 H 1S -0.12409 0.16209 -0.12583 0.10709 -0.16393 57 19 H 1S -0.11920 0.16362 -0.08560 0.03914 -0.18526 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58626 -0.56336 1 1 C 1S 0.03651 0.03884 -0.04938 -0.17767 0.03585 2 1PX 0.26435 0.14682 -0.19847 -0.03491 0.24585 3 1PY 0.10031 0.17442 0.21493 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0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.86158 52 17 C 1S 0.00000 1.13565 53 1PX 0.00000 0.00000 1.09580 54 1PY 0.00000 0.00000 0.00000 1.17196 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20829 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.81143 57 19 H 1S 0.00000 0.79089 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05162 3 1PY 0.99163 4 1PZ 1.01817 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06338 8 1PZ 0.98587 9 3 C 1S 1.10262 10 1PX 0.97784 11 1PY 0.98106 12 1PZ 1.03890 13 4 C 1S 1.07994 14 1PX 0.91875 15 1PY 0.94566 16 1PZ 0.95998 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07205 20 1PZ 1.04232 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00303 24 1PZ 0.97849 25 7 H 1S 0.84915 26 8 H 1S 0.85109 27 9 H 1S 0.84642 28 10 H 1S 0.85413 29 11 O 1S 1.86900 30 1PX 1.59184 31 1PY 1.50861 32 1PZ 1.58929 33 12 O 1S 1.88510 34 1PX 1.49444 35 1PY 1.70007 36 1PZ 1.62390 37 13 S 1S 1.83811 38 1PX 0.77491 39 1PY 0.76276 40 1PZ 1.04889 41 1D 0 0.08567 42 1D+1 0.07033 43 1D-1 0.03363 44 1D+2 0.06078 45 1D-2 0.10475 46 14 C 1S 1.09789 47 1PX 0.88601 48 1PY 1.04868 49 1PZ 0.98815 50 15 H 1S 0.84543 51 16 H 1S 0.86158 52 17 C 1S 1.13565 53 1PX 1.09580 54 1PY 1.17196 55 1PZ 1.20829 56 18 H 1S 0.81143 57 19 H 1S 0.79089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111183 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846418 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854129 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558754 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703514 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779850 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020731 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845428 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861584 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611700 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811430 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790886 Mulliken charges: 1 1 C -0.166715 2 C -0.125127 3 C -0.100421 4 C 0.095662 5 C -0.207554 6 C -0.111183 7 H 0.150853 8 H 0.148908 9 H 0.153582 10 H 0.145871 11 O -0.558754 12 O -0.703514 13 S 1.220150 14 C -0.020731 15 H 0.154572 16 H 0.138416 17 C -0.611700 18 H 0.188570 19 H 0.209114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015862 2 C 0.023781 3 C -0.100421 4 C 0.095662 5 C -0.053972 6 C 0.034688 11 O -0.558754 12 O -0.703514 13 S 1.220150 14 C 0.272257 17 C -0.214015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9693 Y= -0.9220 Z= -0.8331 Tot= 4.1593 N-N= 3.410946175718D+02 E-N=-6.104077526444D+02 KE=-3.436811161406D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160672 -0.937595 2 O -1.111253 -1.081562 3 O -1.070984 -0.934210 4 O -1.003780 -0.991774 5 O -0.982881 -0.937124 6 O -0.916693 -0.877217 7 O -0.869989 -0.845287 8 O -0.806941 -0.725375 9 O -0.787857 -0.763299 10 O -0.716418 -0.688491 11 O -0.653308 -0.584988 12 O -0.620928 -0.557253 13 O -0.609299 -0.553331 14 O -0.586262 -0.580657 15 O -0.563364 -0.506652 16 O -0.544208 -0.498829 17 O -0.535584 -0.487426 18 O -0.528058 -0.496010 19 O -0.518395 -0.443232 20 O -0.494426 -0.437609 21 O -0.475224 -0.434423 22 O -0.468345 -0.425743 23 O -0.454680 -0.354942 24 O -0.449179 -0.417644 25 O -0.406885 -0.288791 26 O -0.399289 -0.284489 27 O -0.365647 -0.389238 28 O -0.358153 -0.384292 29 O -0.326951 -0.276574 30 V -0.004159 -0.254518 31 V -0.001282 -0.276092 32 V 0.010762 -0.144525 33 V 0.030012 -0.155050 34 V 0.044672 -0.118350 35 V 0.083898 -0.235319 36 V 0.111883 -0.148454 37 V 0.123868 -0.198597 38 V 0.133873 -0.196907 39 V 0.157428 -0.230106 40 V 0.164714 -0.216523 41 V 0.169269 -0.171490 42 V 0.174074 -0.205548 43 V 0.176356 -0.223948 44 V 0.183009 -0.226148 45 V 0.190637 -0.240605 46 V 0.195724 -0.245551 47 V 0.199527 -0.256867 48 V 0.204702 -0.250245 49 V 0.207591 -0.124514 50 V 0.209714 -0.207973 51 V 0.213579 -0.153490 52 V 0.215540 -0.228972 53 V 0.218259 -0.228675 54 V 0.221885 -0.191946 55 V 0.229495 -0.122995 56 V 0.233514 -0.106285 57 V 0.265382 -0.030354 Total kinetic energy from orbitals=-3.436811161406D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|JR3915|23-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.6964057909,2.29052749 2,0.1681811523|C,-2.3078657429,2.3199318363,0.3106658983|C,-1.63267063 69,3.544729832,0.3887247301|C,-2.3537634697,4.7529634524,0.323363277|C ,-3.7492460869,4.7131376745,0.161571637|C,-4.414875891,3.4887457498,0. 0872369911|H,-4.2186161694,1.3370753038,0.1145503783|H,-1.7483050716,1 .3863526575,0.3591317819|H,-4.3162232706,5.6402431766,0.1018789957|H,- 5.4972437777,3.4660857611,-0.0327392923|O,0.3723489203,4.4949472414,-0 .4962788189|O,0.8353921292,6.799518856,0.5463403759|S,-0.0389557397,6. 1209743547,-0.4135985692|C,-0.1346243444,3.589817536,0.491942873|H,0.3 530586027,2.6317340755,0.2210600321|H,0.212987216,3.8995523357,1.49637 50678|C,-1.657397966,6.0553445528,0.463660163|H,-2.2658184422,6.901254 2194,0.0934155124|H,-1.4864235183,6.2798129427,1.5403415043||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0789676|RMSD=4.795e-009|RMSF=5.169e-00 5|Dipole=-1.4647332,-0.6782252,-0.2689389|PG=C01 [X(C8H8O2S1)]||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:48:52 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6964057909,2.290527492,0.1681811523 C,0,-2.3078657429,2.3199318363,0.3106658983 C,0,-1.6326706369,3.544729832,0.3887247301 C,0,-2.3537634697,4.7529634524,0.323363277 C,0,-3.7492460869,4.7131376745,0.161571637 C,0,-4.414875891,3.4887457498,0.0872369911 H,0,-4.2186161694,1.3370753038,0.1145503783 H,0,-1.7483050716,1.3863526575,0.3591317819 H,0,-4.3162232706,5.6402431766,0.1018789957 H,0,-5.4972437777,3.4660857611,-0.0327392923 O,0,0.3723489203,4.4949472414,-0.4962788189 O,0,0.8353921292,6.799518856,0.5463403759 S,0,-0.0389557397,6.1209743547,-0.4135985692 C,0,-0.1346243444,3.589817536,0.491942873 H,0,0.3530586027,2.6317340755,0.2210600321 H,0,0.212987216,3.8995523357,1.4963750678 C,0,-1.657397966,6.0553445528,0.463660163 H,0,-2.2658184422,6.9012542194,0.0934155124 H,0,-1.4864235183,6.2798129427,1.5403415043 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0884 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4008 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0895 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.5023 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.4835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0892 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.6793 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4328 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.4651 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.8421 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.1087 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1071 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1058 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.113 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8987 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.0434 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0571 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2319 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8207 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.9473 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0446 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.713 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 119.2049 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.2982 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 120.554 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.123 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3031 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.9631 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.7319 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.2133 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 119.915 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.8716 calculate D2E/DX2 analytically ! ! A19 A(13,11,14) 119.4111 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.5453 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 101.7794 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 103.227 calculate D2E/DX2 analytically ! ! A23 A(3,14,11) 108.93 calculate D2E/DX2 analytically ! ! A24 A(3,14,16) 112.5715 calculate D2E/DX2 analytically ! ! A25 A(11,14,15) 102.8123 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 108.9857 calculate D2E/DX2 analytically ! ! A27 A(4,17,13) 113.4942 calculate D2E/DX2 analytically ! ! A28 A(4,17,18) 112.4351 calculate D2E/DX2 analytically ! ! A29 A(4,17,19) 109.9156 calculate D2E/DX2 analytically ! ! A30 A(13,17,18) 107.2595 calculate D2E/DX2 analytically ! ! A31 A(13,17,19) 108.574 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 104.7217 calculate D2E/DX2 analytically ! ! A33 L(3,14,15,16,-1) 221.5572 calculate D2E/DX2 analytically ! ! A34 L(11,14,16,15,-1) 211.798 calculate D2E/DX2 analytically ! ! A35 L(3,14,15,16,-2) 126.6156 calculate D2E/DX2 analytically ! ! A36 L(11,14,16,15,-2) 116.4062 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.7523 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.121 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.5895 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.5372 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6253 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.4622 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7166 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.1959 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.011 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -177.7665 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.8622 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 2.1067 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8505 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 177.3441 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 176.9388 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -4.8666 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,11) 129.6392 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -108.3931 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,11) -48.1349 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 73.8328 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.9793 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.5195 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -177.2232 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) 2.278 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,13) 40.5847 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 162.5558 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -81.2119 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,13) -141.2356 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -19.2645 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 96.9677 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.2459 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) 179.6666 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.7482 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.1643 calculate D2E/DX2 analytically ! ! D35 D(14,11,13,12) 82.1266 calculate D2E/DX2 analytically ! ! D36 D(14,11,13,17) -26.6606 calculate D2E/DX2 analytically ! ! D37 D(13,11,14,3) 63.2326 calculate D2E/DX2 analytically ! ! D38 D(13,11,14,15) -176.2871 calculate D2E/DX2 analytically ! ! D39 D(11,13,17,4) -23.848 calculate D2E/DX2 analytically ! ! D40 D(11,13,17,18) -148.6549 calculate D2E/DX2 analytically ! ! D41 D(11,13,17,19) 98.6932 calculate D2E/DX2 analytically ! ! D42 D(12,13,17,4) -137.431 calculate D2E/DX2 analytically ! ! D43 D(12,13,17,18) 97.7621 calculate D2E/DX2 analytically ! ! D44 D(12,13,17,19) -14.8898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.696406 2.290527 0.168181 2 6 0 -2.307866 2.319932 0.310666 3 6 0 -1.632671 3.544730 0.388725 4 6 0 -2.353763 4.752963 0.323363 5 6 0 -3.749246 4.713138 0.161572 6 6 0 -4.414876 3.488746 0.087237 7 1 0 -4.218616 1.337075 0.114550 8 1 0 -1.748305 1.386353 0.359132 9 1 0 -4.316223 5.640243 0.101879 10 1 0 -5.497244 3.466086 -0.032739 11 8 0 0.372349 4.494947 -0.496279 12 8 0 0.835392 6.799519 0.546340 13 16 0 -0.038956 6.120974 -0.413599 14 6 0 -0.134624 3.589818 0.491943 15 1 0 0.353059 2.631734 0.221060 16 1 0 0.212987 3.899552 1.496375 17 6 0 -1.657398 6.055345 0.463660 18 1 0 -2.265818 6.901254 0.093416 19 1 0 -1.486424 6.279813 1.540342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396141 0.000000 3 C 2.425008 1.400754 0.000000 4 C 2.808979 2.433498 1.408572 0.000000 5 C 2.423195 2.797721 2.428305 1.405395 0.000000 6 C 1.399456 2.419822 2.799053 2.429442 1.395609 7 H 1.088417 2.157646 3.411162 3.897380 3.408859 8 H 2.156175 1.089508 2.161675 3.420808 3.887196 9 H 3.407222 3.886072 3.416857 2.165079 1.088371 10 H 2.159936 3.406425 3.888283 3.415308 2.156013 11 O 4.675012 3.544771 2.388775 2.858334 4.179464 12 O 6.403999 5.477437 4.087766 3.795895 5.051727 13 S 5.328014 4.485581 3.133797 2.787992 4.009873 14 C 3.805163 2.523579 1.502275 2.511156 3.799537 15 H 4.064158 2.680628 2.191984 3.440489 4.600509 16 H 4.431299 3.202469 2.181569 2.948301 4.259450 17 C 4.291702 3.794710 2.511855 1.483511 2.503718 18 H 4.828144 4.586663 3.428460 2.162351 2.644439 19 H 4.762483 4.227000 2.971244 2.136489 3.078286 6 7 8 9 10 6 C 0.000000 7 H 2.160775 0.000000 8 H 3.406550 2.482878 0.000000 9 H 2.153808 4.304293 4.975537 0.000000 10 H 1.089233 2.487824 4.305043 2.477881 0.000000 11 O 4.926505 5.605553 3.859049 4.863353 5.977085 12 O 6.223930 7.454377 6.001075 5.299114 7.179790 13 S 5.131095 6.374495 5.092704 4.334955 6.081644 14 C 4.300530 4.679344 2.734385 4.673560 5.389646 15 H 4.846192 4.752651 2.446583 5.555855 5.914947 16 H 4.855054 5.302343 3.384695 5.048601 5.927295 17 C 3.785870 5.379942 4.671047 2.715243 4.657799 18 H 4.032828 5.896944 5.545499 2.407152 4.717882 19 H 4.298535 5.824810 5.040813 3.238208 5.145709 11 12 13 14 15 11 O 0.000000 12 O 2.571481 0.000000 13 S 1.679277 1.465056 0.000000 14 C 1.432782 3.353517 2.689965 0.000000 15 H 1.996625 4.208192 3.568090 1.108664 0.000000 16 H 2.085800 3.114444 2.940440 1.107092 1.803722 17 C 2.734263 2.602813 1.842076 2.898010 3.977675 18 H 3.619113 3.135761 2.413466 3.958084 5.010351 19 H 3.284601 2.578558 2.436858 3.187880 4.293329 16 17 18 19 16 H 0.000000 17 C 3.035174 0.000000 18 H 4.137993 1.105812 0.000000 19 H 2.924991 1.113041 1.757055 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.168718 0.455850 -0.086763 2 6 0 2.060233 1.284331 0.097874 3 6 0 0.779445 0.731219 0.223418 4 6 0 0.605350 -0.665265 0.163444 5 6 0 1.724981 -1.489760 -0.040927 6 6 0 2.998111 -0.931104 -0.162453 7 1 0 4.163340 0.888504 -0.177262 8 1 0 2.192794 2.364833 0.142250 9 1 0 1.601823 -2.569691 -0.096888 10 1 0 3.861683 -1.577105 -0.315275 11 8 0 -1.418412 1.211482 -0.579715 12 8 0 -3.157722 -0.325242 0.527440 13 16 0 -2.087581 -0.325017 -0.473153 14 6 0 -0.426538 1.614522 0.372446 15 1 0 -0.234156 2.670527 0.094996 16 1 0 -0.853240 1.582391 1.393498 17 6 0 -0.737384 -1.266707 0.353547 18 1 0 -0.789655 -2.307701 -0.015802 19 1 0 -0.969720 -1.339915 1.439605 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253260 0.6885251 0.5672828 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.988009408166 0.861431783343 -0.163958481409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.893276542970 2.427033546389 0.184954994786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.472937865308 1.381804214354 0.422198790689 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.143945283775 -1.257169357797 0.308864913403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.259742564254 -2.815238839945 -0.077340040580 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.665608902522 -1.759532161077 -0.306992452129 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 7.867571589851 1.679028447506 -0.334976919445 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 4.143780967368 4.468887207126 0.268813044561 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.027005974575 -4.856012857603 -0.183091442778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.297523891263 -2.980295948547 -0.595784199045 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 O11 Shell 11 SP 6 bf 29 - 32 -2.680409287402 2.289368534552 -1.095501948282 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 O12 Shell 12 SP 6 bf 33 - 36 -5.967230504573 -0.614618115077 0.996718077646 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 S13 Shell 13 SPD 6 bf 37 - 45 -3.944956515211 -0.614193298981 -0.894129418492 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 C14 Shell 14 SP 6 bf 46 - 49 -0.806040785540 3.051004643944 0.703820947503 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 -0.442489890082 5.046564845843 0.179516728349 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 51 - 51 -1.612389673379 2.990286243932 2.633329383745 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 C17 Shell 17 SP 6 bf 52 - 55 -1.393453534610 -2.393729185210 0.668107422693 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 H18 Shell 18 S 6 bf 56 - 56 -1.492232327032 -4.360923120267 -0.029860611488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.832505434464 -2.532073254103 2.720459107333 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0946175718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Initial product 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) = -0.789675575729E-01 A.U. after 2 cycles NFock= 1 Conv=0.76D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.30D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.66D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.54D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.66D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.50 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 -- -1.16067 -1.11125 -1.07098 -1.00378 -0.98288 Alpha occ. eigenvalues -- -0.91669 -0.86999 -0.80694 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58626 -0.56336 Alpha occ. eigenvalues -- -0.54421 -0.53558 -0.52806 -0.51840 -0.49443 Alpha occ. eigenvalues -- -0.47522 -0.46834 -0.45468 -0.44918 -0.40688 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32695 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01076 0.03001 0.04467 Alpha virt. eigenvalues -- 0.08390 0.11188 0.12387 0.13387 0.15743 Alpha virt. eigenvalues -- 0.16471 0.16927 0.17407 0.17636 0.18301 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19953 0.20470 0.20759 Alpha virt. eigenvalues -- 0.20971 0.21358 0.21554 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22950 0.23351 0.26538 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16067 -1.11125 -1.07098 -1.00378 -0.98288 1 1 C 1S 0.02691 0.30642 -0.20256 -0.33294 0.12038 2 1PX -0.01675 -0.11473 0.04467 0.04996 0.05323 3 1PY -0.00481 -0.04469 0.04223 -0.01898 -0.15163 4 1PZ 0.00146 0.01055 -0.00319 -0.00641 -0.01723 5 2 C 1S 0.04616 0.33295 -0.10992 -0.30112 -0.25340 6 1PX -0.02295 -0.03504 -0.06222 -0.06716 0.15215 7 1PY -0.01836 -0.11934 0.06334 0.03180 -0.03079 8 1PZ 0.00044 -0.00345 0.00728 0.01176 -0.02352 9 3 C 1S 0.13617 0.38618 0.06615 -0.01059 -0.39827 10 1PX -0.04635 0.06551 -0.14800 -0.11094 0.00912 11 1PY -0.02672 -0.06331 0.06625 -0.16879 -0.10195 12 1PZ -0.00314 -0.01558 0.00183 0.01144 -0.01949 13 4 C 1S 0.15800 0.36636 -0.05442 0.40576 -0.04522 14 1PX -0.04847 0.09684 -0.08977 -0.10174 0.07736 15 1PY 0.02179 0.06031 0.05207 -0.11165 -0.16547 16 1PZ 0.00248 -0.00852 0.00770 0.01294 -0.02785 17 5 C 1S 0.05814 0.32382 -0.18356 0.18958 0.29215 18 1PX -0.02541 0.00044 -0.03878 -0.16881 0.10615 19 1PY 0.02358 0.12510 -0.04902 -0.00469 0.00591 20 1PZ 0.00426 0.00909 -0.00016 0.02323 -0.01415 21 6 C 1S 0.02886 0.30698 -0.21949 -0.15102 0.36053 22 1PX -0.01700 -0.09889 0.04654 -0.06046 -0.04430 23 1PY 0.00713 0.06951 -0.03945 -0.11454 -0.02415 24 1PZ 0.00255 0.01734 -0.00894 0.00022 0.00383 25 7 H 1S 0.00540 0.08617 -0.06561 -0.13334 0.04946 26 8 H 1S 0.01371 0.09941 -0.02193 -0.12627 -0.12386 27 9 H 1S 0.01996 0.09408 -0.05954 0.10094 0.12472 28 10 H 1S 0.00605 0.08677 -0.07201 -0.05851 0.15378 29 11 O 1S 0.32459 0.07893 0.59712 -0.20626 0.41898 30 1PX 0.00073 0.07349 0.13751 -0.01271 -0.07836 31 1PY -0.12124 0.02230 -0.00704 -0.02888 -0.08755 32 1PZ 0.09591 0.03303 0.14161 -0.03824 -0.01340 33 12 O 1S 0.47038 -0.24416 -0.33620 -0.18674 -0.13310 34 1PX 0.21757 -0.08182 -0.08826 -0.02083 -0.01676 35 1PY 0.00877 0.00105 0.02103 -0.02017 0.02142 36 1PZ -0.16655 0.07857 0.09287 0.04587 0.01483 37 13 S 1S 0.57409 -0.15252 -0.08849 0.02182 0.06606 38 1PX -0.05130 0.11350 0.18562 0.14040 0.07117 39 1PY 0.06736 0.00451 0.12770 -0.09933 0.12191 40 1PZ 0.23575 -0.07903 -0.09887 -0.00694 -0.05452 41 1D 0 -0.00362 -0.00591 -0.01743 -0.00588 -0.01520 42 1D+1 -0.04779 0.02846 0.03678 0.02836 0.00843 43 1D-1 -0.00689 0.00252 0.00421 -0.00690 -0.00312 44 1D+2 0.02411 -0.01124 -0.02688 -0.00095 -0.02387 45 1D-2 0.00739 -0.00015 0.01540 -0.01634 0.01550 46 14 C 1S 0.16117 0.18105 0.35710 -0.09930 -0.26647 47 1PX -0.04583 0.04948 -0.10912 0.02859 -0.18798 48 1PY -0.07156 -0.04996 -0.06424 -0.03244 0.00293 49 1PZ -0.03869 -0.02529 -0.10943 0.04075 -0.06856 50 15 H 1S 0.04346 0.06847 0.13043 -0.06312 -0.12686 51 16 H 1S 0.07072 0.06271 0.13007 -0.02903 -0.11223 52 17 C 1S 0.23169 0.08726 -0.01224 0.44137 -0.02778 53 1PX -0.04984 0.09979 0.01378 0.11249 -0.00167 54 1PY 0.07255 0.02398 0.02891 0.01412 -0.02588 55 1PZ -0.02519 -0.00378 -0.00257 -0.01309 -0.01612 56 18 H 1S 0.07880 0.03199 -0.02007 0.19523 0.00354 57 19 H 1S 0.09751 0.02875 -0.01007 0.17633 -0.02080 6 7 8 9 10 O O O O O Eigenvalues -- -0.91669 -0.86999 -0.80694 -0.78786 -0.71642 1 1 C 1S -0.28136 0.24830 -0.14387 -0.21352 0.20148 2 1PX 0.03769 0.12613 0.02558 -0.12816 0.07096 3 1PY -0.14876 -0.12461 -0.20587 0.14107 0.16129 4 1PZ -0.01418 -0.02347 -0.01600 0.02449 0.00487 5 2 C 1S -0.28701 -0.14603 -0.15203 0.30057 -0.08856 6 1PX -0.13711 0.12529 -0.20311 -0.07310 0.25783 7 1PY 0.02349 0.02717 -0.04599 0.17446 -0.01060 8 1PZ 0.01762 -0.01252 0.02566 0.01945 -0.02299 9 3 C 1S 0.05665 -0.17352 0.25401 -0.09599 -0.17869 10 1PX -0.13365 -0.18465 -0.06781 0.15517 -0.13893 11 1PY 0.02221 0.13576 -0.00428 0.31349 -0.07399 12 1PZ 0.01783 0.03737 0.02037 -0.00029 0.03966 13 4 C 1S 0.03766 -0.19581 -0.10109 -0.27452 0.12801 14 1PX 0.16198 -0.19755 -0.00137 0.07472 0.12840 15 1PY -0.00848 -0.07629 0.25820 -0.21601 -0.11422 16 1PZ -0.01764 0.03073 -0.00462 -0.03353 -0.04570 17 5 C 1S 0.32369 -0.12620 -0.09558 0.30196 0.15644 18 1PX 0.07474 0.14302 0.21454 0.09925 -0.21979 19 1PY -0.00023 -0.05843 0.04705 -0.17918 0.00723 20 1PZ -0.00825 -0.01996 -0.03029 -0.02776 0.02224 21 6 C 1S 0.17661 0.28032 0.23757 -0.01765 -0.21941 22 1PX -0.10653 0.14623 0.04381 -0.16222 -0.08419 23 1PY -0.16701 0.07106 -0.06220 -0.24046 0.11834 24 1PZ 0.00225 -0.01263 -0.01123 0.00253 0.01727 25 7 H 1S -0.13961 0.15061 -0.09787 -0.13265 0.17189 26 8 H 1S -0.12455 -0.03929 -0.11008 0.23382 -0.02774 27 9 H 1S 0.14140 -0.02968 -0.08507 0.23684 0.07996 28 10 H 1S 0.08713 0.16948 0.14885 0.00061 -0.18706 29 11 O 1S -0.08181 -0.24095 -0.18906 -0.03723 -0.21660 30 1PX 0.12569 0.14558 -0.12040 -0.04658 -0.07190 31 1PY 0.17257 0.12104 -0.27938 -0.04147 -0.12816 32 1PZ 0.09069 0.11300 -0.06063 -0.01225 0.11144 33 12 O 1S 0.31400 -0.07831 -0.33266 -0.20456 -0.23221 34 1PX -0.00813 0.01853 0.07710 0.05535 0.09312 35 1PY 0.00209 -0.04313 0.02072 -0.01351 0.04735 36 1PZ -0.02550 0.02751 -0.05332 -0.03207 -0.10496 37 13 S 1S -0.20952 0.00607 0.35382 0.19701 0.25825 38 1PX -0.19598 0.07569 0.12617 0.06251 -0.00120 39 1PY -0.01419 -0.17732 0.06908 -0.03574 0.08562 40 1PZ 0.04184 0.06667 -0.04772 -0.01062 -0.03125 41 1D 0 0.01994 0.00822 -0.01537 -0.00484 -0.00504 42 1D+1 -0.03284 0.02205 0.01751 0.01247 -0.00231 43 1D-1 0.01439 -0.00148 -0.00642 -0.00707 0.01451 44 1D+2 0.02437 0.01441 -0.01970 -0.01308 -0.00414 45 1D-2 0.00105 -0.02687 0.01248 -0.00623 0.01043 46 14 C 1S 0.31074 0.33287 -0.01339 0.07125 0.21297 47 1PX -0.00169 -0.02237 0.18106 0.04608 -0.06379 48 1PY 0.03856 0.07002 -0.11178 0.11505 0.06737 49 1PZ 0.00348 0.05453 0.10447 0.03124 0.19285 50 15 H 1S 0.15142 0.17098 -0.06170 0.10108 0.10237 51 16 H 1S 0.13605 0.17815 0.01082 0.03745 0.21794 52 17 C 1S -0.28671 0.31399 -0.14184 0.07456 -0.24171 53 1PX 0.05822 -0.08864 -0.14991 -0.15339 0.05046 54 1PY -0.01343 -0.04473 0.14040 -0.10900 0.12968 55 1PZ 0.02101 0.02325 -0.06145 -0.02959 -0.11080 56 18 H 1S -0.12409 0.16209 -0.12583 0.10709 -0.16393 57 19 H 1S -0.11920 0.16362 -0.08560 0.03914 -0.18526 11 12 13 14 15 O O O O O Eigenvalues -- -0.65331 -0.62093 -0.60930 -0.58626 -0.56336 1 1 C 1S 0.03651 0.03884 -0.04938 -0.17767 0.03585 2 1PX 0.26435 0.14682 -0.19847 -0.03491 0.24585 3 1PY 0.10031 0.17442 0.21493 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.08567 42 1D+1 0.00000 0.07033 43 1D-1 0.00000 0.00000 0.03363 44 1D+2 0.00000 0.00000 0.00000 0.06078 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.10475 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.09789 47 1PX 0.00000 0.88601 48 1PY 0.00000 0.00000 1.04868 49 1PZ 0.00000 0.00000 0.00000 0.98815 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84543 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.86158 52 17 C 1S 0.00000 1.13565 53 1PX 0.00000 0.00000 1.09580 54 1PY 0.00000 0.00000 0.00000 1.17196 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20829 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.81143 57 19 H 1S 0.00000 0.79089 Gross orbital populations: 1 1 1 C 1S 1.10529 2 1PX 1.05162 3 1PY 0.99163 4 1PZ 1.01817 5 2 C 1S 1.10612 6 1PX 0.96976 7 1PY 1.06338 8 1PZ 0.98587 9 3 C 1S 1.10262 10 1PX 0.97784 11 1PY 0.98106 12 1PZ 1.03890 13 4 C 1S 1.07994 14 1PX 0.91875 15 1PY 0.94566 16 1PZ 0.95998 17 5 C 1S 1.10881 18 1PX 0.98438 19 1PY 1.07205 20 1PZ 1.04232 21 6 C 1S 1.10525 22 1PX 1.02441 23 1PY 1.00303 24 1PZ 0.97849 25 7 H 1S 0.84915 26 8 H 1S 0.85109 27 9 H 1S 0.84642 28 10 H 1S 0.85413 29 11 O 1S 1.86900 30 1PX 1.59184 31 1PY 1.50861 32 1PZ 1.58929 33 12 O 1S 1.88510 34 1PX 1.49444 35 1PY 1.70007 36 1PZ 1.62390 37 13 S 1S 1.83811 38 1PX 0.77491 39 1PY 0.76276 40 1PZ 1.04889 41 1D 0 0.08567 42 1D+1 0.07033 43 1D-1 0.03363 44 1D+2 0.06078 45 1D-2 0.10475 46 14 C 1S 1.09789 47 1PX 0.88601 48 1PY 1.04868 49 1PZ 0.98815 50 15 H 1S 0.84543 51 16 H 1S 0.86158 52 17 C 1S 1.13565 53 1PX 1.09580 54 1PY 1.17196 55 1PZ 1.20829 56 18 H 1S 0.81143 57 19 H 1S 0.79089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166715 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.125127 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.100421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.904338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207554 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.111183 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849147 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851092 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846418 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854129 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.558754 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703514 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.779850 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.020731 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845428 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861584 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.611700 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.811430 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 S 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.790886 Mulliken charges: 1 1 C -0.166715 2 C -0.125127 3 C -0.100421 4 C 0.095662 5 C -0.207554 6 C -0.111183 7 H 0.150853 8 H 0.148908 9 H 0.153582 10 H 0.145871 11 O -0.558754 12 O -0.703514 13 S 1.220150 14 C -0.020731 15 H 0.154572 16 H 0.138416 17 C -0.611700 18 H 0.188570 19 H 0.209114 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015862 2 C 0.023781 3 C -0.100421 4 C 0.095662 5 C -0.053972 6 C 0.034688 11 O -0.558754 12 O -0.703514 13 S 1.220150 14 C 0.272257 17 C -0.214015 APT charges: 1 1 C -0.263737 2 C -0.105710 3 C -0.145932 4 C 0.210265 5 C -0.271637 6 C -0.104363 7 H 0.194150 8 H 0.173440 9 H 0.180905 10 H 0.181973 11 O -0.760278 12 O -0.817103 13 S 1.587286 14 C 0.101509 15 H 0.129572 16 H 0.108398 17 C -0.820411 18 H 0.213954 19 H 0.207695 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.069587 2 C 0.067731 3 C -0.145932 4 C 0.210265 5 C -0.090732 6 C 0.077609 11 O -0.760278 12 O -0.817103 13 S 1.587286 14 C 0.339479 17 C -0.398762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9693 Y= -0.9220 Z= -0.8331 Tot= 4.1593 N-N= 3.410946175718D+02 E-N=-6.104077526293D+02 KE=-3.436811161494D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160672 -0.937595 2 O -1.111253 -1.081562 3 O -1.070984 -0.934210 4 O -1.003780 -0.991774 5 O -0.982881 -0.937124 6 O -0.916693 -0.877217 7 O -0.869989 -0.845287 8 O -0.806941 -0.725375 9 O -0.787857 -0.763299 10 O -0.716418 -0.688491 11 O -0.653308 -0.584988 12 O -0.620928 -0.557253 13 O -0.609299 -0.553331 14 O -0.586262 -0.580657 15 O -0.563364 -0.506652 16 O -0.544208 -0.498829 17 O -0.535584 -0.487426 18 O -0.528058 -0.496010 19 O -0.518395 -0.443232 20 O -0.494426 -0.437609 21 O -0.475224 -0.434423 22 O -0.468345 -0.425743 23 O -0.454680 -0.354942 24 O -0.449179 -0.417644 25 O -0.406885 -0.288791 26 O -0.399289 -0.284489 27 O -0.365647 -0.389238 28 O -0.358153 -0.384292 29 O -0.326951 -0.276574 30 V -0.004159 -0.254518 31 V -0.001282 -0.276092 32 V 0.010762 -0.144525 33 V 0.030012 -0.155050 34 V 0.044672 -0.118350 35 V 0.083898 -0.235319 36 V 0.111883 -0.148454 37 V 0.123868 -0.198597 38 V 0.133873 -0.196907 39 V 0.157428 -0.230106 40 V 0.164714 -0.216523 41 V 0.169269 -0.171490 42 V 0.174074 -0.205548 43 V 0.176356 -0.223948 44 V 0.183009 -0.226148 45 V 0.190637 -0.240605 46 V 0.195724 -0.245551 47 V 0.199527 -0.256867 48 V 0.204702 -0.250245 49 V 0.207591 -0.124514 50 V 0.209714 -0.207973 51 V 0.213579 -0.153490 52 V 0.215540 -0.228972 53 V 0.218259 -0.228675 54 V 0.221885 -0.191946 55 V 0.229495 -0.122995 56 V 0.233514 -0.106285 57 V 0.265382 -0.030354 Total kinetic energy from orbitals=-3.436811161494D+01 Exact polarizability: 142.050 3.474 102.864 -8.193 -0.308 38.586 Approx polarizability: 106.405 5.819 95.499 -10.276 -0.282 30.863 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 --- -0.3209 -0.1317 -0.0352 1.9692 3.1821 4.9321 Low frequencies --- 46.8635 115.8636 147.1504 Diagonal vibrational polarizability: 36.3633035 35.0600176 53.0255045 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 46.8591 115.8630 147.1504 Red. masses -- 5.4362 4.9215 3.6112 Frc consts -- 0.0070 0.0389 0.0461 IR Inten -- 4.4953 3.4632 5.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.19 -0.04 0.03 0.03 -0.07 0.06 -0.17 2 6 -0.01 0.00 0.10 -0.02 0.01 0.20 -0.09 0.01 -0.10 3 6 -0.02 -0.02 -0.06 -0.02 0.00 0.14 -0.04 -0.05 0.08 4 6 0.00 -0.02 -0.13 -0.02 0.00 0.06 0.00 -0.06 0.09 5 6 0.03 0.01 -0.06 -0.04 0.02 -0.16 0.04 -0.02 0.16 6 6 0.04 0.02 0.11 -0.06 0.05 -0.21 0.00 0.04 0.03 7 1 0.02 0.04 0.32 -0.04 0.04 0.06 -0.11 0.11 -0.36 8 1 -0.03 0.00 0.16 -0.02 0.00 0.36 -0.15 0.02 -0.19 9 1 0.05 0.01 -0.12 -0.05 0.03 -0.31 0.10 -0.03 0.28 10 1 0.06 0.04 0.17 -0.08 0.07 -0.42 0.03 0.07 0.05 11 8 -0.01 -0.05 -0.15 0.13 -0.12 -0.19 0.08 -0.01 -0.04 12 8 0.14 0.12 0.29 0.03 0.20 -0.01 0.09 0.17 0.02 13 16 -0.09 0.01 0.04 0.04 -0.08 0.01 0.02 0.02 -0.05 14 6 -0.02 -0.01 -0.15 -0.06 -0.03 -0.01 -0.07 -0.10 0.16 15 1 -0.01 -0.02 -0.20 -0.06 -0.03 0.00 -0.09 -0.04 0.40 16 1 -0.05 0.05 -0.15 -0.23 -0.03 -0.08 -0.17 -0.32 0.11 17 6 0.01 -0.09 -0.25 -0.01 0.01 0.18 -0.01 -0.09 -0.09 18 1 0.05 -0.01 -0.48 -0.02 -0.05 0.36 0.03 -0.03 -0.27 19 1 0.06 -0.34 -0.25 0.00 0.20 0.19 -0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.7525 270.8451 296.4985 Red. masses -- 3.8992 4.8805 5.1628 Frc consts -- 0.1288 0.2109 0.2674 IR Inten -- 13.4658 3.1632 19.9339 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.11 -0.09 -0.06 0.09 0.08 -0.02 -0.03 2 6 -0.01 0.02 -0.13 -0.08 0.00 -0.10 0.11 0.05 -0.05 3 6 0.02 -0.04 -0.14 -0.08 0.03 -0.06 0.11 0.08 0.03 4 6 0.04 -0.05 -0.15 -0.05 0.03 -0.05 0.02 0.09 -0.02 5 6 0.07 0.00 -0.13 -0.12 -0.03 -0.10 -0.02 0.04 -0.01 6 6 0.08 0.03 0.12 -0.09 -0.06 0.08 0.01 -0.02 0.05 7 1 0.05 0.06 0.29 -0.06 -0.09 0.22 0.10 -0.07 -0.06 8 1 -0.07 0.03 -0.23 -0.05 0.00 -0.21 0.15 0.04 -0.10 9 1 0.10 0.00 -0.24 -0.17 -0.02 -0.20 -0.07 0.05 -0.03 10 1 0.13 0.05 0.30 -0.08 -0.07 0.20 -0.01 -0.07 0.13 11 8 -0.04 -0.02 0.07 -0.03 0.10 -0.04 0.21 -0.13 -0.16 12 8 -0.11 0.21 -0.07 0.29 -0.10 0.12 -0.07 -0.19 0.08 13 16 -0.02 -0.05 0.03 0.12 0.01 -0.08 -0.15 0.06 -0.01 14 6 -0.02 -0.13 0.09 -0.09 0.00 0.07 -0.03 -0.12 0.13 15 1 -0.11 -0.06 0.31 -0.12 0.06 0.30 -0.19 -0.02 0.46 16 1 0.05 -0.37 0.12 -0.13 -0.21 0.06 -0.17 -0.49 0.05 17 6 0.02 0.02 0.08 -0.01 0.06 0.10 -0.03 0.17 -0.01 18 1 -0.05 -0.04 0.27 -0.07 -0.04 0.41 -0.04 0.14 0.10 19 1 0.15 0.24 0.12 -0.04 0.37 0.13 -0.03 0.29 0.00 7 8 9 A A A Frequencies -- 341.1015 351.4370 431.1032 Red. masses -- 3.8815 4.5211 3.4650 Frc consts -- 0.2661 0.3290 0.3794 IR Inten -- 7.6436 13.0822 39.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 0.07 -0.07 -0.07 0.04 0.07 -0.03 2 6 0.07 0.05 -0.10 0.14 0.00 0.15 0.01 0.01 -0.05 3 6 0.03 0.16 0.05 0.06 0.11 -0.06 0.05 -0.07 0.14 4 6 -0.06 0.18 0.01 0.04 0.11 -0.04 -0.04 -0.05 0.07 5 6 -0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 6 6 -0.10 -0.06 0.07 0.01 -0.07 -0.08 0.01 0.06 0.07 7 1 0.04 -0.17 0.02 0.08 -0.12 -0.16 0.02 0.07 -0.12 8 1 0.16 0.05 -0.26 0.26 -0.03 0.40 -0.08 0.03 -0.21 9 1 -0.29 0.10 -0.20 -0.05 0.01 0.42 0.03 0.04 -0.30 10 1 -0.15 -0.15 0.19 -0.04 -0.11 -0.19 0.02 0.05 0.17 11 8 0.07 -0.11 0.07 -0.19 0.00 0.09 0.02 -0.10 0.15 12 8 -0.02 0.07 -0.05 0.08 0.11 0.05 0.08 0.03 0.06 13 16 0.05 -0.11 0.03 -0.06 -0.11 -0.11 -0.09 -0.03 -0.13 14 6 -0.01 0.11 0.07 -0.08 -0.06 0.02 0.13 0.03 -0.01 15 1 -0.13 0.10 -0.02 -0.23 -0.01 0.12 0.20 -0.08 -0.41 16 1 -0.01 0.12 0.07 0.01 -0.23 0.06 0.18 0.41 0.01 17 6 0.03 -0.08 -0.10 0.03 0.12 -0.05 -0.10 0.02 0.00 18 1 0.23 0.00 -0.38 0.11 0.05 0.15 -0.09 -0.06 0.27 19 1 0.06 -0.42 -0.12 0.03 0.30 -0.03 -0.23 0.31 0.00 10 11 12 A A A Frequencies -- 445.6374 468.6041 558.2936 Red. masses -- 3.0367 3.5954 4.0367 Frc consts -- 0.3553 0.4652 0.7413 IR Inten -- 9.8390 0.2460 5.8710 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 2 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 3 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 4 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 5 6 0.04 0.03 -0.01 0.08 -0.01 -0.14 -0.09 0.15 -0.06 6 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 7 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 8 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 9 1 -0.01 0.04 -0.21 -0.03 0.02 -0.43 -0.04 0.15 -0.26 10 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 11 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 12 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 14 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 -0.09 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 18 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 19 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.06 13 14 15 A A A Frequencies -- 578.4993 643.3382 692.0425 Red. masses -- 5.4960 7.7084 4.5307 Frc consts -- 1.0837 1.8797 1.2784 IR Inten -- 5.6356 72.2419 23.7681 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.06 -0.01 0.00 0.03 0.05 0.14 0.04 0.05 2 6 0.05 0.28 0.05 0.00 0.03 -0.05 0.05 -0.04 -0.06 3 6 0.18 -0.03 0.01 0.05 -0.04 0.16 0.06 -0.06 0.28 4 6 0.14 -0.02 0.13 0.00 -0.02 -0.10 -0.08 -0.01 -0.21 5 6 -0.08 -0.25 -0.06 0.00 -0.06 0.05 -0.06 0.02 0.08 6 6 -0.22 0.02 0.08 -0.05 0.03 -0.03 -0.09 0.08 -0.03 7 1 -0.09 -0.15 -0.20 0.01 -0.01 0.08 0.16 -0.02 0.03 8 1 0.01 0.27 0.00 -0.06 0.05 -0.32 -0.07 0.00 -0.50 9 1 -0.11 -0.22 -0.33 0.05 -0.07 0.15 0.03 0.00 0.30 10 1 -0.11 0.15 0.10 -0.04 0.07 -0.17 -0.16 -0.01 -0.18 11 8 -0.09 0.02 -0.01 0.13 0.44 -0.12 -0.12 -0.06 -0.03 12 8 -0.01 0.01 -0.01 -0.07 -0.02 0.05 0.01 0.00 -0.03 13 16 0.02 0.00 0.02 -0.09 -0.25 0.01 0.10 0.03 0.07 14 6 0.09 -0.19 -0.11 0.13 0.11 0.06 -0.06 -0.14 -0.04 15 1 0.09 -0.17 -0.03 0.46 0.12 0.31 0.07 -0.20 -0.21 16 1 0.15 -0.26 -0.07 0.00 0.09 0.00 -0.21 0.08 -0.10 17 6 0.09 0.11 -0.04 -0.02 0.01 -0.08 -0.08 0.10 -0.11 18 1 0.11 0.16 -0.24 0.03 -0.09 0.17 -0.25 0.04 0.05 19 1 0.04 -0.10 -0.06 0.12 0.20 -0.01 0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.3638 798.3684 830.9969 Red. masses -- 4.7932 1.2222 5.2374 Frc consts -- 1.5564 0.4590 2.1309 IR Inten -- 26.6519 50.0614 8.1291 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 2 6 0.08 0.12 -0.03 0.00 0.00 0.05 -0.06 0.15 0.03 3 6 0.07 0.05 0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 4 6 0.01 0.03 -0.15 -0.01 0.00 -0.02 -0.10 0.08 -0.06 5 6 -0.01 -0.04 0.01 0.00 0.01 0.05 0.05 0.27 -0.01 6 6 -0.05 -0.02 -0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 7 1 0.07 -0.15 0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 8 1 0.14 0.11 -0.15 -0.03 0.02 -0.34 0.02 0.14 -0.22 9 1 0.01 -0.06 0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 10 1 -0.02 -0.01 0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 11 8 -0.06 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 12 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 13 16 -0.09 0.10 -0.06 0.00 0.01 0.01 0.01 -0.01 0.00 14 6 -0.02 0.00 0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 15 1 -0.02 -0.02 -0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 16 1 -0.13 0.08 -0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 17 6 0.20 -0.37 0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 18 1 0.20 -0.39 0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 19 1 0.25 -0.05 0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7073 881.2368 902.3240 Red. masses -- 1.7948 2.9424 1.4702 Frc consts -- 0.7870 1.3463 0.7053 IR Inten -- 82.6477 5.0334 11.6843 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.05 0.02 -0.01 0.03 -0.01 0.00 -0.04 2 6 0.02 0.07 -0.03 0.08 0.16 0.04 0.02 0.05 -0.10 3 6 0.03 0.03 0.01 0.06 0.07 0.00 0.02 0.00 0.02 4 6 0.00 -0.03 0.08 -0.01 -0.10 -0.04 -0.02 0.00 -0.07 5 6 0.01 0.01 0.03 0.06 -0.14 -0.06 0.03 -0.01 0.09 6 6 0.03 -0.02 -0.02 0.09 -0.02 -0.02 0.03 -0.02 0.06 7 1 0.03 -0.07 0.35 0.03 -0.07 -0.20 0.04 -0.05 0.24 8 1 0.11 0.04 0.25 0.18 0.15 -0.27 0.11 0.01 0.53 9 1 -0.01 0.02 -0.19 0.23 -0.17 0.21 -0.06 0.03 -0.54 10 1 0.05 -0.03 0.15 0.18 0.09 0.04 -0.01 0.03 -0.41 11 8 -0.01 0.00 -0.01 -0.02 -0.02 -0.01 -0.01 0.01 -0.01 12 8 -0.04 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 13 16 0.03 0.01 0.04 0.02 -0.02 0.00 0.00 0.00 -0.01 14 6 -0.01 0.02 -0.02 -0.08 0.15 0.02 -0.03 -0.02 0.04 15 1 -0.08 0.05 0.07 -0.30 0.19 0.10 0.09 -0.07 -0.13 16 1 -0.03 -0.07 -0.03 -0.10 0.00 0.01 -0.09 0.18 0.00 17 6 -0.05 -0.09 -0.17 -0.22 -0.02 0.06 -0.04 0.01 0.06 18 1 -0.07 -0.29 0.49 -0.42 0.06 -0.17 -0.11 0.07 -0.13 19 1 -0.21 0.51 -0.11 -0.24 -0.27 0.02 0.08 -0.19 0.05 22 23 24 A A A Frequencies -- 949.0909 971.5616 984.8242 Red. masses -- 1.5613 1.7183 1.7036 Frc consts -- 0.8286 0.9556 0.9735 IR Inten -- 8.7930 6.7604 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.09 -0.01 -0.01 0.00 -0.01 0.01 -0.15 2 6 -0.02 -0.04 0.08 -0.05 -0.04 -0.09 0.02 0.00 0.10 3 6 0.01 0.01 0.04 0.01 0.01 0.11 -0.01 0.00 -0.05 4 6 0.00 -0.01 -0.05 0.00 -0.01 0.00 0.00 0.01 0.02 5 6 0.00 -0.02 0.10 -0.02 0.00 -0.08 -0.01 0.01 -0.08 6 6 -0.01 0.02 -0.05 0.01 0.01 0.09 0.02 -0.02 0.14 7 1 0.03 0.02 0.46 -0.04 0.07 0.03 0.08 -0.06 0.57 8 1 -0.08 -0.01 -0.37 0.01 -0.06 0.40 -0.04 0.03 -0.40 9 1 -0.03 0.02 -0.47 0.07 -0.03 0.35 0.02 -0.02 0.28 10 1 0.03 0.00 0.24 -0.05 0.05 -0.43 -0.07 0.03 -0.55 11 8 -0.01 -0.02 0.02 -0.02 -0.03 0.02 0.01 0.01 -0.01 12 8 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 13 16 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.05 0.06 -0.07 0.08 0.08 -0.10 -0.03 -0.02 0.03 15 1 -0.20 0.16 0.24 -0.24 0.21 0.33 0.07 -0.06 -0.10 16 1 0.13 -0.33 -0.02 0.13 -0.46 -0.05 -0.03 0.14 0.02 17 6 0.01 0.01 0.03 0.01 0.01 0.00 0.00 0.00 -0.01 18 1 -0.08 0.05 -0.08 0.01 0.01 -0.02 0.04 -0.01 0.02 19 1 0.17 -0.11 0.05 0.01 0.00 0.00 -0.07 0.03 -0.02 25 26 27 A A A Frequencies -- 1048.1011 1067.8713 1084.6335 Red. masses -- 1.8443 6.4613 2.4130 Frc consts -- 1.1937 4.3412 1.6725 IR Inten -- 79.5914 151.2223 78.0057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 0.01 -0.03 0.11 0.01 0.03 -0.03 -0.01 2 6 0.06 -0.02 0.00 0.12 0.01 -0.01 -0.04 -0.01 -0.01 3 6 -0.04 -0.06 0.01 -0.07 -0.11 -0.02 0.02 0.06 0.04 4 6 -0.05 0.08 -0.06 -0.08 0.10 0.02 0.02 0.00 -0.06 5 6 0.07 -0.04 0.01 0.11 -0.03 -0.02 -0.03 -0.05 0.01 6 6 -0.03 -0.06 -0.01 -0.03 -0.11 -0.01 0.02 0.03 0.00 7 1 0.03 -0.05 0.00 0.11 -0.20 -0.03 -0.03 0.11 0.02 8 1 -0.15 0.01 -0.02 -0.24 0.06 0.00 0.08 -0.03 0.01 9 1 -0.09 -0.02 -0.08 -0.20 0.00 0.04 0.12 -0.05 -0.07 10 1 0.13 0.15 0.00 0.19 0.19 0.00 0.00 0.00 -0.01 11 8 -0.04 -0.03 -0.02 -0.04 -0.04 -0.01 0.13 0.08 0.09 12 8 -0.09 0.00 0.07 0.33 0.00 -0.29 0.05 0.00 -0.05 13 16 0.05 0.01 -0.03 -0.15 0.00 0.15 -0.03 0.00 0.03 14 6 0.06 0.04 0.02 0.03 0.06 0.01 -0.16 -0.10 -0.13 15 1 0.10 0.04 0.15 0.36 0.05 0.34 -0.33 -0.05 -0.23 16 1 -0.08 -0.09 -0.04 -0.29 -0.03 -0.12 0.21 -0.01 0.04 17 6 -0.01 0.02 0.04 -0.04 0.01 -0.03 -0.03 0.01 0.03 18 1 0.60 -0.03 0.04 0.21 -0.03 0.10 0.52 -0.04 0.06 19 1 -0.65 -0.06 -0.12 -0.11 0.11 -0.03 -0.59 -0.06 -0.11 28 29 30 A A A Frequencies -- 1104.0586 1131.3232 1150.4583 Red. masses -- 2.5161 1.2996 1.4230 Frc consts -- 1.8070 0.9800 1.1097 IR Inten -- 7.2362 20.5425 8.3576 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.12 -0.01 -0.01 -0.02 0.00 -0.09 -0.03 0.01 2 6 -0.09 0.00 0.02 -0.01 0.00 0.00 0.05 -0.08 -0.01 3 6 0.07 0.07 -0.02 -0.01 0.02 -0.02 -0.03 0.01 0.01 4 6 0.02 -0.11 -0.05 0.01 -0.01 0.00 -0.02 0.03 0.01 5 6 -0.08 0.03 0.03 -0.01 0.01 0.00 0.06 0.04 -0.01 6 6 0.02 0.11 0.01 -0.01 0.03 0.00 -0.08 0.06 0.01 7 1 -0.12 0.14 0.02 0.01 -0.05 -0.01 0.08 -0.41 -0.03 8 1 0.39 -0.06 -0.07 0.18 -0.02 -0.03 0.46 -0.13 -0.06 9 1 0.43 -0.02 -0.11 0.13 0.00 -0.02 0.40 0.00 -0.04 10 1 -0.15 -0.12 0.00 -0.03 -0.01 0.00 0.27 0.51 0.00 11 8 -0.10 -0.04 -0.09 0.04 -0.01 0.09 0.01 0.01 0.00 12 8 0.05 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 0.00 13 16 -0.02 0.00 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.12 0.04 0.12 -0.03 -0.01 -0.09 -0.01 -0.02 0.00 15 1 0.21 -0.02 0.04 0.48 0.01 0.34 -0.07 -0.02 -0.08 16 1 -0.09 0.10 0.01 -0.68 -0.01 -0.34 0.15 -0.03 0.07 17 6 0.04 0.03 0.02 0.00 0.00 0.01 -0.01 0.00 -0.01 18 1 0.33 0.01 -0.03 0.01 0.01 -0.01 -0.03 -0.01 0.03 19 1 -0.50 0.01 -0.11 0.04 -0.03 0.01 0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8538 1199.8373 1236.8060 Red. masses -- 1.4205 1.1321 1.2298 Frc consts -- 1.1201 0.9602 1.1083 IR Inten -- 9.0816 54.7584 25.7551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 2 6 -0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 -0.01 3 6 0.00 0.09 0.00 0.01 -0.01 0.00 -0.01 -0.04 0.00 4 6 0.02 0.07 0.01 -0.02 0.00 0.02 -0.06 0.02 0.02 5 6 -0.03 -0.09 0.00 -0.01 -0.01 -0.01 0.04 -0.01 -0.01 6 6 0.03 0.01 0.00 0.01 -0.01 0.00 -0.03 -0.05 0.00 7 1 -0.23 0.59 0.07 -0.03 0.08 0.01 -0.22 0.50 0.06 8 1 0.32 -0.10 -0.05 -0.05 0.01 0.01 0.30 -0.02 -0.04 9 1 -0.40 -0.04 0.05 0.20 -0.03 0.00 0.37 -0.05 -0.04 10 1 0.29 0.37 -0.01 -0.04 -0.08 0.00 -0.20 -0.28 0.01 11 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 14 6 0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 0.01 -0.01 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 17 6 -0.05 -0.03 0.00 -0.06 0.06 -0.04 -0.03 -0.02 0.01 18 1 -0.14 -0.05 0.10 0.35 -0.19 0.56 0.26 0.07 -0.26 19 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 34 35 36 A A A Frequencies -- 1245.9151 1265.1223 1268.5278 Red. masses -- 1.2913 1.2140 1.1299 Frc consts -- 1.1810 1.1448 1.0712 IR Inten -- 29.9631 18.0184 26.1059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.04 0.00 0.01 -0.02 0.00 0.00 2 6 -0.01 0.01 0.00 0.04 -0.03 0.00 0.03 -0.01 0.00 3 6 0.08 -0.02 -0.02 0.03 -0.01 -0.02 0.01 -0.02 -0.01 4 6 -0.06 -0.05 0.02 -0.01 0.02 0.00 -0.01 -0.01 0.00 5 6 -0.08 0.01 0.01 0.02 0.02 0.00 0.01 0.02 0.00 6 6 0.04 0.01 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 7 1 0.00 0.00 0.00 -0.12 0.20 0.02 -0.07 0.12 0.02 8 1 -0.28 0.04 0.04 -0.13 -0.01 0.00 0.04 -0.02 0.00 9 1 -0.07 0.01 0.01 0.18 0.00 -0.03 0.00 0.02 0.00 10 1 0.34 0.42 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 11 8 0.00 0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.01 0.02 0.05 0.01 0.04 0.04 -0.06 -0.03 15 1 -0.27 0.05 -0.05 -0.39 -0.03 -0.47 -0.45 0.17 0.48 16 1 -0.27 0.11 -0.10 -0.50 -0.27 -0.21 -0.06 0.67 -0.03 17 6 -0.02 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 -0.01 18 1 0.45 0.04 -0.21 -0.28 -0.01 0.09 -0.14 -0.01 0.10 19 1 0.31 0.27 0.09 -0.18 -0.11 -0.06 -0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.9232 1294.1262 1354.1803 Red. masses -- 1.8484 1.5718 4.1419 Frc consts -- 1.7646 1.5509 4.4751 IR Inten -- 24.6204 39.6498 5.3467 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 2 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 3 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 4 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 5 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 6 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 7 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.22 0.09 0.03 8 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 9 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 10 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 11 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 15 1 0.04 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 0.00 0.14 -0.02 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 6 -0.09 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.03 18 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 19 1 0.05 0.14 0.04 0.19 0.09 0.07 0.05 0.03 0.05 40 41 42 A A A Frequencies -- 1490.1846 1532.4209 1638.7953 Red. masses -- 4.9345 5.0461 10.4100 Frc consts -- 6.4562 6.9817 16.4721 IR Inten -- 14.6749 38.9590 3.9869 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.18 0.03 0.06 0.18 0.01 -0.16 0.45 0.05 2 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 0.15 -0.21 -0.03 3 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 0.04 0.38 0.02 4 6 -0.23 0.11 0.04 0.25 0.20 -0.03 0.13 -0.47 -0.05 5 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 -0.13 0.19 0.03 6 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 -0.06 -0.33 -0.01 7 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 0.06 -0.12 -0.02 8 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 -0.10 -0.09 0.00 9 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 0.03 0.08 0.00 10 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 0.11 0.02 -0.01 11 8 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 -0.03 0.00 15 1 0.07 -0.01 0.04 -0.15 0.05 0.03 0.17 -0.03 -0.02 16 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 0.04 0.00 0.02 17 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 -0.01 0.03 0.01 18 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 0.23 -0.01 -0.04 19 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 0.03 -0.04 0.01 43 44 45 A A A Frequencies -- 1649.9901 2652.7212 2655.2796 Red. masses -- 10.9578 1.0842 1.0856 Frc consts -- 17.5767 4.4950 4.5096 IR Inten -- 16.8267 71.1326 84.2200 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.25 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.08 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 9 1 -0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.03 0.00 0.01 0.01 0.02 -0.02 -0.03 -0.04 0.06 15 1 0.12 -0.02 0.01 -0.03 -0.20 0.04 0.09 0.53 -0.10 16 1 -0.02 0.07 -0.02 -0.12 0.00 0.28 0.29 -0.01 -0.69 17 6 0.03 0.01 -0.01 -0.01 0.04 0.07 0.00 0.01 0.03 18 1 0.00 0.00 -0.02 -0.04 -0.52 -0.15 -0.02 -0.21 -0.06 19 1 0.04 0.02 0.03 0.16 0.08 -0.73 0.07 0.03 -0.29 46 47 48 A A A Frequencies -- 2720.1567 2734.3535 2747.4645 Red. masses -- 1.0459 1.0504 1.0696 Frc consts -- 4.5596 4.6270 4.7571 IR Inten -- 60.5978 89.4978 14.6540 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 0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 3 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 7 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.48 -0.21 0.04 8 1 -0.01 -0.06 0.00 0.00 -0.01 0.00 0.07 0.53 0.02 9 1 0.00 0.00 0.00 0.01 0.12 0.01 0.04 0.34 0.02 10 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.44 -0.33 -0.08 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.77 -0.19 0.01 0.05 -0.01 0.01 0.03 -0.01 16 1 -0.22 -0.03 0.54 -0.02 0.00 0.04 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.01 0.06 -0.02 0.00 0.00 0.00 18 1 0.00 0.06 0.02 -0.04 -0.75 -0.27 0.00 0.05 0.02 19 1 0.01 0.00 -0.04 -0.12 -0.02 0.57 0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.1199 2757.8073 2766.7978 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8672 IR Inten -- 63.9980 212.9828 136.3659 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 7 1 -0.14 -0.06 0.01 0.53 0.23 -0.05 0.54 0.24 -0.05 8 1 0.09 0.69 0.03 0.04 0.30 0.01 0.04 0.35 0.01 9 1 -0.04 -0.33 -0.02 0.08 0.71 0.04 -0.06 -0.48 -0.03 10 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -0.02 19 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.123152621.169963181.37857 X 0.99998 -0.00026 -0.00617 Y 0.00031 0.99996 0.00941 Z 0.00617 -0.00941 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03304 0.02723 Rotational constants (GHZ): 2.42533 0.68853 0.56728 Zero-point vibrational energy 356046.5 (Joules/Mol) 85.09716 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.42 166.70 211.72 340.63 389.69 (Kelvin) 426.59 490.77 505.64 620.26 641.17 674.22 803.26 832.33 925.62 995.69 1068.09 1148.67 1195.62 1241.24 1267.90 1298.24 1365.53 1397.86 1416.94 1507.98 1536.43 1560.54 1588.49 1627.72 1655.25 1664.45 1726.30 1779.49 1792.59 1820.23 1825.13 1831.45 1861.96 1948.36 2144.04 2204.81 2357.86 2373.96 3816.67 3820.35 3913.69 3934.12 3952.98 3959.68 3967.86 3980.80 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.144998 Thermal correction to Enthalpy= 0.145942 Thermal correction to Gibbs Free Energy= 0.100436 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066031 Sum of electronic and thermal Enthalpies= 0.066975 Sum of electronic and thermal Free Energies= 0.021469 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.988 36.543 95.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.210 30.581 24.304 Vibration 1 0.595 1.979 4.946 Vibration 2 0.608 1.936 3.168 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.784 1.827 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.437 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.634916D-46 -46.197283 -106.373176 Total V=0 0.151110D+17 16.179293 37.254198 Vib (Bot) 0.831722D-60 -60.080022 -138.339362 Vib (Bot) 1 0.441289D+01 0.644723 1.484530 Vib (Bot) 2 0.176545D+01 0.246855 0.568404 Vib (Bot) 3 0.137909D+01 0.139594 0.321427 Vib (Bot) 4 0.829429D+00 -0.081221 -0.187018 Vib (Bot) 5 0.713242D+00 -0.146763 -0.337934 Vib (Bot) 6 0.642667D+00 -0.192014 -0.442128 Vib (Bot) 7 0.543990D+00 -0.264409 -0.608825 Vib (Bot) 8 0.524496D+00 -0.280258 -0.645317 Vib (Bot) 9 0.403821D+00 -0.393811 -0.906782 Vib (Bot) 10 0.386173D+00 -0.413219 -0.951471 Vib (Bot) 11 0.360373D+00 -0.443247 -1.020615 Vib (Bot) 12 0.278851D+00 -0.554628 -1.277078 Vib (Bot) 13 0.263805D+00 -0.578717 -1.332544 Vib (V=0) 0.197949D+03 2.296554 5.288012 Vib (V=0) 1 0.494112D+01 0.693826 1.597593 Vib (V=0) 2 0.233489D+01 0.368266 0.847963 Vib (V=0) 3 0.196694D+01 0.293790 0.676477 Vib (V=0) 4 0.146848D+01 0.166868 0.384227 Vib (V=0) 5 0.137104D+01 0.137051 0.315571 Vib (V=0) 6 0.131426D+01 0.118682 0.273275 Vib (V=0) 7 0.123887D+01 0.093025 0.214197 Vib (V=0) 8 0.122464D+01 0.088007 0.202643 Vib (V=0) 9 0.114271D+01 0.057935 0.133400 Vib (V=0) 10 0.113177D+01 0.053757 0.123780 Vib (V=0) 11 0.111634D+01 0.047795 0.110051 Vib (V=0) 12 0.107250D+01 0.030398 0.069994 Vib (V=0) 13 0.106533D+01 0.027482 0.063281 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891711D+06 5.950224 13.700897 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021084 -0.000011206 -0.000000088 2 6 -0.000030766 -0.000044276 -0.000017598 3 6 0.000050008 0.000044322 0.000032720 4 6 -0.000030101 0.000006260 0.000014994 5 6 -0.000044858 -0.000002233 -0.000014388 6 6 0.000009957 0.000026986 -0.000002270 7 1 -0.000010992 -0.000005919 0.000003098 8 1 0.000008369 0.000007948 -0.000003864 9 1 0.000006280 0.000006305 0.000003314 10 1 -0.000013940 -0.000007233 -0.000001373 11 8 -0.000035736 0.000070556 0.000018385 12 8 -0.000058889 -0.000039288 -0.000073548 13 16 -0.000123422 -0.000017430 0.000194619 14 6 0.000002721 0.000026401 0.000005706 15 1 0.000018606 -0.000056390 -0.000002515 16 1 -0.000006334 0.000014394 -0.000031865 17 6 0.000229578 0.000034919 -0.000017407 18 1 -0.000004913 -0.000013329 -0.000048137 19 1 0.000013345 -0.000040787 -0.000059781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229578 RMS 0.000051695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000225750 RMS 0.000030017 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 --- 0.00112 0.00721 0.00811 0.01169 0.01236 Eigenvalues --- 0.01820 0.02126 0.02301 0.02708 0.02789 Eigenvalues --- 0.03002 0.03348 0.03711 0.03817 0.04316 Eigenvalues --- 0.04843 0.06797 0.07168 0.08456 0.09073 Eigenvalues --- 0.10926 0.11019 0.11090 0.11316 0.11888 Eigenvalues --- 0.13763 0.14363 0.15188 0.15592 0.15977 Eigenvalues --- 0.16365 0.19315 0.21192 0.24520 0.25081 Eigenvalues --- 0.25324 0.25760 0.26347 0.26459 0.27369 Eigenvalues --- 0.27928 0.28124 0.32991 0.38515 0.40272 Eigenvalues --- 0.48143 0.49205 0.52706 0.53129 0.53611 Eigenvalues --- 0.68730 Angle between quadratic step and forces= 54.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029333 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63832 0.00000 0.00000 -0.00008 -0.00008 2.63825 R2 2.64459 0.00003 0.00000 0.00010 0.00010 2.64469 R3 2.05681 0.00001 0.00000 0.00004 0.00004 2.05685 R4 2.64704 0.00004 0.00000 0.00015 0.00015 2.64719 R5 2.05887 0.00000 0.00000 -0.00002 -0.00002 2.05886 R6 2.66182 0.00000 0.00000 -0.00004 -0.00004 2.66178 R7 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R8 2.65581 0.00003 0.00000 0.00009 0.00009 2.65590 R9 2.80343 0.00000 0.00000 0.00016 0.00016 2.80359 R10 2.63732 0.00000 0.00000 -0.00008 -0.00008 2.63724 R11 2.05672 0.00000 0.00000 -0.00001 -0.00001 2.05672 R12 2.05835 0.00001 0.00000 0.00005 0.00005 2.05841 R13 3.17337 -0.00006 0.00000 -0.00024 -0.00024 3.17314 R14 2.70757 -0.00002 0.00000 -0.00001 -0.00001 2.70755 R15 2.76855 -0.00010 0.00000 -0.00018 -0.00018 2.76838 R16 3.48102 -0.00023 0.00000 -0.00117 -0.00117 3.47985 R17 2.09507 0.00006 0.00000 0.00018 0.00018 2.09525 R18 2.09210 -0.00003 0.00000 -0.00009 -0.00009 2.09201 R19 2.08968 0.00001 0.00000 0.00016 0.00016 2.08984 R20 2.10334 -0.00006 0.00000 -0.00021 -0.00021 2.10314 A1 2.09263 0.00000 0.00000 0.00003 0.00003 2.09265 A2 2.09515 0.00000 0.00000 0.00008 0.00008 2.09523 A3 2.09539 -0.00001 0.00000 -0.00011 -0.00011 2.09528 A4 2.09844 0.00000 0.00000 -0.00001 -0.00001 2.09843 A5 2.09127 0.00001 0.00000 0.00014 0.00014 2.09141 A6 2.09348 -0.00001 0.00000 -0.00013 -0.00013 2.09334 A7 2.09517 -0.00001 0.00000 -0.00007 -0.00007 2.09510 A8 2.10684 0.00001 0.00000 0.00000 0.00000 2.10684 A9 2.08052 0.00000 0.00000 0.00006 0.00006 2.08057 A10 2.08215 0.00001 0.00000 0.00011 0.00011 2.08226 A11 2.10407 -0.00004 0.00000 -0.00016 -0.00016 2.10391 A12 2.09654 0.00002 0.00000 0.00006 0.00006 2.09660 A13 2.09969 -0.00001 0.00000 -0.00008 -0.00008 2.09960 A14 2.09375 0.00000 0.00000 -0.00007 -0.00007 2.09368 A15 2.08972 0.00001 0.00000 0.00015 0.00015 2.08987 A16 2.09812 0.00000 0.00000 0.00003 0.00003 2.09815 A17 2.09291 -0.00001 0.00000 -0.00011 -0.00011 2.09280 A18 2.09215 0.00000 0.00000 0.00008 0.00008 2.09224 A19 2.08412 -0.00001 0.00000 0.00002 0.00002 2.08414 A20 1.91193 0.00000 0.00000 0.00012 0.00012 1.91205 A21 1.77639 0.00002 0.00000 0.00007 0.00007 1.77646 A22 1.80165 0.00001 0.00000 0.00023 0.00023 1.80188 A23 1.90119 -0.00001 0.00000 -0.00013 -0.00013 1.90105 A24 1.96474 0.00001 0.00000 0.00002 0.00002 1.96476 A25 1.79441 0.00003 0.00000 0.00025 0.00025 1.79466 A26 1.90216 0.00000 0.00000 0.00008 0.00007 1.90223 A27 1.98085 0.00004 0.00000 0.00032 0.00032 1.98117 A28 1.96236 -0.00003 0.00000 -0.00052 -0.00052 1.96184 A29 1.91839 -0.00001 0.00000 -0.00023 -0.00023 1.91816 A30 1.87203 -0.00002 0.00000 -0.00023 -0.00023 1.87180 A31 1.89497 -0.00002 0.00000 0.00014 0.00014 1.89511 A32 1.82774 0.00003 0.00000 0.00056 0.00056 1.82830 A33 3.86690 0.00000 0.00000 0.00009 0.00009 3.86700 A34 3.69657 0.00002 0.00000 0.00032 0.00032 3.69689 A35 2.20986 0.00001 0.00000 0.00008 0.00008 2.20994 A36 2.03167 -0.00001 0.00000 -0.00008 -0.00008 2.03159 D1 0.01313 0.00000 0.00000 0.00015 0.00015 0.01328 D2 -3.12625 0.00000 0.00000 0.00016 0.00016 -3.12609 D3 -3.13443 0.00000 0.00000 0.00019 0.00019 -3.13424 D4 0.00938 0.00000 0.00000 0.00020 0.00020 0.00957 D5 -0.01091 0.00000 0.00000 0.00004 0.00004 -0.01087 D6 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D7 3.13665 0.00000 0.00000 0.00000 0.00000 3.13665 D8 -0.00342 0.00000 0.00000 -0.00003 -0.00003 -0.00345 D9 -0.00019 -0.00001 0.00000 -0.00032 -0.00032 -0.00051 D10 -3.10261 0.00000 0.00000 0.00009 0.00009 -3.10252 D11 3.13919 -0.00001 0.00000 -0.00033 -0.00033 3.13886 D12 0.03677 0.00000 0.00000 0.00008 0.00008 0.03685 D13 -0.01484 0.00001 0.00000 0.00028 0.00028 -0.01456 D14 3.09524 0.00001 0.00000 0.00063 0.00063 3.09587 D15 3.08817 0.00000 0.00000 -0.00012 -0.00012 3.08805 D16 -0.08494 0.00001 0.00000 0.00023 0.00023 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D35 1.43338 0.00001 0.00000 -0.00002 -0.00002 1.43336 D36 -0.46532 -0.00001 0.00000 -0.00035 -0.00035 -0.46567 D37 1.10362 0.00000 0.00000 0.00008 0.00008 1.10369 D38 -3.07679 0.00001 0.00000 0.00015 0.00015 -3.07664 D39 -0.41623 0.00000 0.00000 0.00035 0.00035 -0.41587 D40 -2.59452 0.00002 0.00000 0.00097 0.00097 -2.59354 D41 1.72252 0.00000 0.00000 0.00038 0.00038 1.72290 D42 -2.39862 -0.00002 0.00000 0.00012 0.00012 -2.39850 D43 1.70627 0.00001 0.00000 0.00074 0.00074 1.70701 D44 -0.25988 -0.00001 0.00000 0.00015 0.00015 -0.25973 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 15:48:56 2018.