Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5820. 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 24-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\endo_Initial product optimisation.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 -8.45608 9.8301 0.98246 C -8.4759 9.05039 -0.14725 C -7.42278 8.1313 -0.40866 C -6.35015 8.03024 0.51461 C -6.3552 8.84967 1.67642 C -7.38533 9.72904 1.90356 H -9.26947 10.54186 1.18687 H -9.30372 9.12214 -0.86856 H -5.51877 8.76384 2.38598 H -7.3924 10.36449 2.80136 O -4.6356 6.07299 0.33694 O -5.70516 6.00378 -2.21422 S -5.31708 6.33119 -0.8774 C -7.41754 7.3117 -1.57074 H -7.42233 6.80883 -2.5152 H -8.32482 7.86761 -1.45805 C -5.29745 7.11077 0.25247 H -4.38675 7.67043 0.20437 H -5.25259 6.42646 1.07382 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(12,13) 1.43 estimate D2E/DX2 ! ! R15 R(12,14) 2.2488 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(13,12,14) 78.8126 estimate D2E/DX2 ! ! A20 A(11,13,12) 152.9268 estimate D2E/DX2 ! ! A21 A(11,13,17) 52.48 estimate D2E/DX2 ! ! A22 A(12,13,17) 154.5917 estimate D2E/DX2 ! ! A23 A(3,14,12) 124.8805 estimate D2E/DX2 ! ! A24 A(3,14,16) 67.1305 estimate D2E/DX2 ! ! A25 A(12,14,15) 58.4993 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(12,14,16,15,-1) 167.9705 estimate D2E/DX2 ! ! A35 L(3,14,15,16,-2) 173.2187 estimate D2E/DX2 ! ! A36 L(12,14,16,15,-2) 179.3315 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(2,3,14,12) 172.4779 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -6.493 estimate D2E/DX2 ! ! D19 D(4,3,14,12) -7.5268 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(14,12,13,11) 153.5804 estimate D2E/DX2 ! ! D36 D(14,12,13,17) -25.5858 estimate D2E/DX2 ! ! D37 D(13,12,14,3) 13.0573 estimate D2E/DX2 ! ! D38 D(13,12,14,15) -174.513 estimate D2E/DX2 ! ! D39 D(11,13,17,4) -156.33 estimate D2E/DX2 ! ! D40 D(11,13,17,18) 81.7223 estimate D2E/DX2 ! ! D41 D(11,13,17,19) -34.3018 estimate D2E/DX2 ! ! D42 D(12,13,17,4) 23.1915 estimate D2E/DX2 ! ! D43 D(12,13,17,18) -98.7562 estimate D2E/DX2 ! ! D44 D(12,13,17,19) 145.2198 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 -8.456075 9.830105 0.982457 2 6 0 -8.475899 9.050387 -0.147247 3 6 0 -7.422785 8.131297 -0.408663 4 6 0 -6.350152 8.030241 0.514609 5 6 0 -6.355201 8.849665 1.676419 6 6 0 -7.385334 9.729038 1.903561 7 1 0 -9.269471 10.541857 1.186875 8 1 0 -9.303717 9.122136 -0.868565 9 1 0 -5.518767 8.763843 2.385976 10 1 0 -7.392395 10.364488 2.801364 11 8 0 -4.635600 6.072995 0.336941 12 8 0 -5.705161 6.003777 -2.214225 13 16 0 -5.317080 6.331186 -0.877397 14 6 0 -7.417538 7.311702 -1.570738 15 1 0 -7.422330 6.808833 -2.515196 16 1 0 -8.324825 7.867608 -1.458046 17 6 0 -5.297449 7.110771 0.252474 18 1 0 -4.386753 7.670430 0.204371 19 1 0 -5.252587 6.426462 1.073820 --------------------------------------------------------------------- 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 5.397091 4.883360 3.544140 2.608077 3.530032 12 O 5.694478 4.607735 3.276679 3.459639 4.864025 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 4.835492 6.493525 5.704544 3.495596 5.664822 12 O 5.801440 6.698205 4.948188 5.367919 6.857017 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 2.767165 0.000000 13 S 1.416225 1.430004 0.000000 14 C 3.593441 2.248773 2.419517 0.000000 15 H 4.054874 1.920252 2.709726 1.070000 0.000000 16 H 4.478057 3.302773 3.426993 1.070000 1.747303 17 C 1.233758 2.734277 1.372861 2.803436 3.502325 18 H 1.622128 3.219555 1.956861 3.530632 4.165708 19 H 1.024013 3.345851 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 -3.113145 0.430429 -0.026038 2 6 0 -2.071986 1.323694 -0.077479 3 6 0 -0.725991 0.866478 -0.040492 4 6 0 -0.472792 -0.526678 0.050013 5 6 0 -1.569965 -1.429362 0.101588 6 6 0 -2.860019 -0.959851 0.064419 7 1 0 -4.155188 0.781614 -0.054414 8 1 0 -2.259094 2.405720 -0.147778 9 1 0 -1.362944 -2.507628 0.171904 10 1 0 -3.711190 -1.655428 0.104144 11 8 0 1.933632 -1.458237 -0.328654 12 8 0 2.525567 1.192817 0.199292 13 16 0 1.914810 -0.089804 0.035667 14 6 0 0.371528 1.769242 -0.091960 15 1 0 1.143337 2.507117 -0.023023 16 1 0 -0.571627 2.252399 -0.240010 17 6 0 0.873562 -0.983074 0.086835 18 1 0 1.002771 -1.529101 0.997911 19 1 0 1.016233 -1.639739 -0.745833 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3616549 0.7889903 0.5978041 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.882992076798 0.813392837293 -0.049204474257 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 -3.915485431945 2.501419605249 -0.146414999035 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 -1.371924405674 1.637406315845 -0.076518467745 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 -0.893446585087 -0.995277393240 0.094511755714 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 -2.966803075409 -2.701102255593 0.191972888777 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 -5.404652948205 -1.813854695221 0.121733497986 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 -7.852168172141 1.477036499030 -0.102827917194 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 -4.269068293368 4.546151714952 -0.279259524410 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 -2.575590715127 -4.738729252582 0.324851182475 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 -7.013132147029 -3.128304710433 0.196803881330 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 3.654034194211 -2.755668736236 -0.621066081954 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 4.772629560908 2.254096807276 0.376607619588 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 3.618466422102 -0.169704977658 0.067401654487 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 0.702086013051 3.343383722140 -0.173779293620 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 2.160593723594 4.737764012833 -0.043506367654 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 -1.080218562656 4.256416452671 -0.453553847691 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 1.650792954154 -1.857741362166 0.164094890949 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 1.894962775595 -2.889582574033 1.885779223749 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 1.920401932031 -3.098657714072 -1.409420196076 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.4392226515 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) = 0.776068124725 A.U. after 27 cycles NFock= 26 Conv=0.63D-08 -V/T= 1.0221 ********************************************************************** 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 -- -1.58053 -1.17122 -1.10477 -1.02803 -0.99414 Alpha occ. eigenvalues -- -0.94210 -0.88730 -0.81373 -0.80407 -0.74523 Alpha occ. eigenvalues -- -0.70218 -0.63213 -0.62134 -0.59367 -0.57677 Alpha occ. eigenvalues -- -0.52640 -0.51254 -0.50811 -0.48621 -0.47744 Alpha occ. eigenvalues -- -0.45069 -0.44017 -0.42906 -0.41967 -0.36803 Alpha occ. eigenvalues -- -0.35885 -0.33800 -0.31968 -0.24672 Alpha virt. eigenvalues -- -0.04690 -0.00453 0.03339 0.03507 0.05686 Alpha virt. eigenvalues -- 0.08349 0.11494 0.11998 0.12642 0.15863 Alpha virt. eigenvalues -- 0.17621 0.19025 0.19533 0.20451 0.21084 Alpha virt. eigenvalues -- 0.21705 0.22225 0.23210 0.24354 0.25171 Alpha virt. eigenvalues -- 0.25306 0.27719 0.29770 0.30483 0.31309 Alpha virt. eigenvalues -- 0.31633 0.32614 0.32764 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.58053 -1.17122 -1.10477 -1.02803 -0.99414 1 1 C 1S -0.00191 0.01283 0.21047 0.34100 0.19619 2 1PX -0.00056 0.01019 0.09754 0.09097 0.00150 3 1PY 0.00015 0.00107 -0.01267 0.00057 -0.12750 4 1PZ -0.00001 0.00003 0.00091 -0.00024 0.00845 5 2 C 1S -0.00242 0.03541 0.29009 0.35631 -0.14609 6 1PX 0.00073 0.02196 0.07529 -0.00743 -0.16509 7 1PY -0.00006 -0.00673 -0.08235 -0.07248 -0.09609 8 1PZ -0.00026 0.00067 0.00433 0.00239 0.00763 9 3 C 1S 0.01418 0.10586 0.41860 0.16683 -0.33324 10 1PX 0.01699 0.03606 -0.02330 -0.14333 -0.05918 11 1PY -0.01282 -0.00835 -0.05267 0.10384 -0.17809 12 1PZ -0.00093 0.00217 0.00154 -0.01301 0.01501 13 4 C 1S 0.06867 0.08785 0.42868 -0.19689 0.12363 14 1PX 0.07477 0.03621 -0.01143 -0.20549 -0.10473 15 1PY -0.02011 0.04265 0.04522 0.09232 -0.19517 16 1PZ -0.00843 0.00660 0.00031 -0.02115 0.00952 17 5 C 1S 0.00914 0.01281 0.27558 0.05045 0.41605 18 1PX 0.01636 0.00734 0.03711 -0.13562 -0.05928 19 1PY -0.00033 0.01446 0.10323 0.04570 0.04159 20 1PZ -0.00166 0.00101 -0.00586 -0.00721 -0.00418 21 6 C 1S -0.00248 0.00796 0.19976 0.24170 0.38406 22 1PX 0.00023 0.00564 0.08512 0.01774 0.09657 23 1PY -0.00034 0.00564 0.05162 0.09083 0.00211 24 1PZ -0.00008 -0.00009 -0.00292 -0.00648 -0.00004 25 7 H 1S -0.00050 0.00229 0.05470 0.11578 0.06875 26 8 H 1S -0.00069 0.01337 0.09589 0.13245 -0.10401 27 9 H 1S 0.00919 0.00041 0.08671 -0.01107 0.16704 28 10 H 1S -0.00067 0.00066 0.04960 0.07715 0.13944 29 11 O 1S 0.56383 -0.20378 -0.21604 0.38844 0.00417 30 1PX -0.23469 0.05456 -0.07678 0.12684 -0.07178 31 1PY 0.18328 0.10861 -0.04021 0.01009 -0.07797 32 1PZ 0.07338 0.03761 -0.00649 -0.04765 -0.02191 33 12 O 1S -0.02085 0.64303 -0.20159 0.14787 0.16965 34 1PX -0.01442 -0.13963 0.00543 0.01614 0.00936 35 1PY -0.02756 -0.25634 0.07356 -0.03534 -0.02956 36 1PZ -0.00422 -0.02929 0.01104 -0.01441 -0.00002 37 13 S 1S 0.35195 0.49924 -0.06682 -0.02853 -0.04925 38 1PX -0.11994 0.06686 -0.16999 0.19677 0.05808 39 1PY -0.25812 0.29903 -0.02689 -0.00134 0.06211 40 1PZ -0.04206 0.05979 0.01826 -0.06327 0.01436 41 1D 0 -0.04138 -0.04794 0.01460 -0.00894 -0.00132 42 1D+1 0.00249 0.00228 -0.00246 0.00420 0.00411 43 1D-1 0.02374 0.01240 -0.01792 0.02741 0.00051 44 1D+2 -0.04821 -0.03376 0.04488 -0.05195 -0.00479 45 1D-2 0.04287 0.06410 -0.00285 -0.02012 0.01800 46 14 C 1S 0.00956 0.10547 0.18206 0.07282 -0.31738 47 1PX 0.00207 0.01960 -0.11306 -0.07398 0.15540 48 1PY -0.01491 -0.04713 -0.06255 0.02821 0.03566 49 1PZ -0.00023 0.00527 -0.00018 -0.00681 0.00519 50 15 H 1S 0.00114 0.05362 0.03519 0.02163 -0.08775 51 16 H 1S 0.00155 0.04256 0.15521 0.11574 -0.25459 52 17 C 1S 0.43930 0.07792 0.22653 -0.34066 0.05000 53 1PX 0.24162 -0.01139 -0.21057 0.20826 -0.07413 54 1PY -0.04513 0.16967 0.07033 -0.09297 -0.10659 55 1PZ -0.08908 0.05439 0.03166 -0.08974 -0.01264 56 18 H 1S 0.16065 0.02054 0.09000 -0.15317 0.04293 57 19 H 1S 0.27232 -0.07238 0.05133 -0.03574 0.08083 6 7 8 9 10 O O O O O Eigenvalues -- -0.94210 -0.88730 -0.81373 -0.80407 -0.74523 1 1 C 1S -0.18801 0.42792 0.06874 -0.11929 -0.10845 2 1PX -0.00024 -0.00170 0.06264 0.12037 0.09974 3 1PY 0.03436 0.11930 0.14894 0.19331 0.21367 4 1PZ -0.00297 -0.00778 -0.01005 -0.00904 -0.01589 5 2 C 1S -0.02065 0.27197 0.11117 0.24538 0.29440 6 1PX 0.09596 -0.21561 -0.08099 0.03014 -0.04808 7 1PY 0.05107 -0.04566 -0.10534 0.01971 0.16201 8 1PZ -0.00557 0.00251 0.00484 0.00468 -0.01751 9 3 C 1S 0.10885 -0.15887 0.04387 0.01798 -0.19295 10 1PX 0.02680 -0.09155 -0.09176 -0.19790 -0.15429 11 1PY 0.04151 0.03879 -0.27608 -0.02414 0.21070 12 1PZ -0.01218 0.00053 0.00653 0.02276 -0.03405 13 4 C 1S 0.08942 -0.16821 0.31248 0.09222 -0.18799 14 1PX -0.00168 0.17796 -0.02484 -0.14106 -0.03748 15 1PY -0.04280 -0.01996 0.07558 -0.10171 -0.25199 16 1PZ -0.03658 0.00765 -0.05219 0.08210 -0.03983 17 5 C 1S 0.02052 -0.37685 -0.10063 0.13148 0.26567 18 1PX 0.09161 0.01543 0.21818 0.17219 0.00265 19 1PY -0.01664 -0.00536 0.11157 0.00154 -0.17023 20 1PZ -0.00805 0.00248 -0.01847 0.02102 -0.00614 21 6 C 1S -0.15270 -0.07217 -0.29962 -0.28546 -0.11426 22 1PX 0.02407 -0.17103 0.01635 0.13226 0.16180 23 1PY -0.05367 0.20100 0.11948 -0.03253 -0.16431 24 1PZ 0.00175 -0.01344 -0.01034 0.00838 0.00657 25 7 H 1S -0.07976 0.21516 0.02295 -0.08456 -0.06467 26 8 H 1S 0.00966 0.11808 -0.00566 0.11663 0.23305 27 9 H 1S 0.02867 -0.16665 -0.08970 0.07950 0.22217 28 10 H 1S -0.06204 -0.02924 -0.18466 -0.17504 -0.06456 29 11 O 1S 0.18324 -0.22618 0.13470 0.10105 -0.25334 30 1PX -0.29393 -0.26788 0.16583 0.14184 -0.17732 31 1PY -0.35103 -0.11841 0.11337 -0.09604 0.20863 32 1PZ -0.21822 0.04623 -0.29663 0.37278 -0.18415 33 12 O 1S 0.38210 0.06921 -0.01832 0.12450 -0.13547 34 1PX 0.00236 -0.00554 0.02524 0.08327 -0.04143 35 1PY 0.03425 0.01666 -0.04095 -0.01711 -0.06371 36 1PZ -0.01333 0.01705 -0.04896 0.07038 -0.05714 37 13 S 1S -0.32960 -0.08143 0.07179 -0.07241 0.13831 38 1PX 0.05650 -0.08897 0.04576 0.14735 -0.03296 39 1PY 0.23777 0.07757 -0.02105 -0.09087 0.02417 40 1PZ -0.04365 0.07535 -0.17975 0.20713 -0.13046 41 1D 0 0.01083 0.00532 0.00337 -0.01590 0.00957 42 1D+1 0.02027 0.00420 0.00714 -0.01680 0.01274 43 1D-1 0.00848 -0.02419 0.04583 -0.03749 0.02627 44 1D+2 0.00164 0.02448 0.00838 -0.02981 0.00519 45 1D-2 0.02767 0.04218 -0.01950 -0.00552 0.02394 46 14 C 1S 0.11946 -0.12307 -0.29908 -0.19984 -0.02537 47 1PX -0.04125 0.05462 0.06496 -0.02854 0.01343 48 1PY 0.00551 0.03403 -0.07413 0.03786 0.10794 49 1PZ -0.00338 0.00246 -0.00122 0.00922 -0.02126 50 15 H 1S 0.05454 -0.02945 -0.14576 -0.09571 0.01986 51 16 H 1S 0.08938 -0.06447 -0.20777 -0.04232 0.06645 52 17 C 1S 0.01461 0.20603 -0.09005 0.02628 0.00707 53 1PX -0.14101 -0.01609 -0.17311 0.03843 0.05018 54 1PY -0.29072 -0.09785 0.18026 -0.19158 0.04352 55 1PZ -0.19855 0.03686 -0.23308 0.34846 -0.21666 56 18 H 1S -0.01601 0.12405 -0.20914 0.24800 -0.12430 57 19 H 1S 0.31215 0.10603 0.04141 -0.13723 0.07819 11 12 13 14 15 O O O O O Eigenvalues -- -0.70218 -0.63213 -0.62134 -0.59367 -0.57677 1 1 C 1S 0.21567 -0.12431 0.00647 -0.11930 -0.08519 2 1PX -0.17827 -0.04606 0.01139 0.26988 0.25575 3 1PY 0.11728 -0.04872 -0.00793 0.12786 -0.28391 4 1PZ -0.00814 0.00317 -0.00169 0.00149 0.01960 5 2 C 1S -0.06356 0.15234 -0.02086 0.17850 0.03851 6 1PX -0.24338 0.12662 -0.01011 -0.13945 0.15706 7 1PY 0.10796 0.21189 -0.01824 -0.00283 -0.05257 8 1PZ -0.00695 -0.01277 -0.00317 0.01441 0.00325 9 3 C 1S -0.20785 0.02198 -0.02855 -0.09548 -0.16446 10 1PX 0.20865 -0.08925 -0.01183 -0.03015 -0.21737 11 1PY 0.12011 0.10787 -0.01922 -0.13119 0.13385 12 1PZ -0.00019 -0.00583 -0.00862 0.04099 -0.01177 13 4 C 1S 0.10802 -0.01214 0.03417 -0.04682 0.02321 14 1PX 0.12136 0.32123 -0.01577 0.13254 -0.00744 15 1PY -0.26106 -0.03523 -0.00890 0.15948 -0.27023 16 1PZ 0.04384 0.01980 -0.02408 0.04324 0.02736 17 5 C 1S 0.10123 -0.11873 0.01176 -0.03242 -0.13267 18 1PX 0.20658 -0.12783 0.01468 -0.26710 0.04405 19 1PY -0.10937 -0.14537 0.04120 0.01673 0.33648 20 1PZ 0.01659 0.01605 -0.01098 0.01927 -0.01606 21 6 C 1S -0.11780 0.20248 -0.01326 0.07367 0.11669 22 1PX -0.06853 -0.20919 0.02889 0.16334 0.03314 23 1PY 0.05722 -0.20391 0.02960 -0.16345 0.24167 24 1PZ -0.00164 0.01344 -0.00486 0.02064 -0.01386 25 7 H 1S 0.22720 -0.04028 -0.00590 -0.20571 -0.27455 26 8 H 1S 0.06477 0.19035 -0.01790 0.09670 -0.02462 27 9 H 1S 0.13973 0.02002 -0.02240 -0.06487 -0.29728 28 10 H 1S -0.04319 0.28097 -0.03245 0.02133 -0.05946 29 11 O 1S 0.23382 0.09194 -0.11538 0.18650 -0.02626 30 1PX 0.34975 0.24976 -0.05084 0.12148 0.11499 31 1PY -0.05388 0.00176 0.43268 -0.26524 0.07455 32 1PZ -0.06441 -0.15639 0.09652 -0.08111 -0.10650 33 12 O 1S 0.00756 0.14631 0.46127 0.04602 -0.06369 34 1PX -0.04267 0.22094 0.21954 -0.24905 -0.00446 35 1PY 0.06848 0.00784 0.51980 0.24938 -0.05996 36 1PZ -0.01766 0.00997 0.00837 0.03843 -0.08988 37 13 S 1S 0.01619 -0.02907 -0.28164 -0.01479 0.07639 38 1PX 0.04128 0.08385 -0.11088 -0.30031 0.13763 39 1PY -0.03720 -0.12090 -0.26439 0.07811 -0.03030 40 1PZ -0.03687 -0.04617 -0.12294 0.06545 -0.08967 41 1D 0 0.00247 0.00475 -0.01667 0.01281 0.00839 42 1D+1 -0.01574 -0.00915 -0.00418 -0.01639 -0.01054 43 1D-1 0.00533 0.01242 0.02304 -0.02265 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0.00000 1.76648 38 1PX 0.00000 0.00000 0.82791 39 1PY 0.00000 0.00000 0.00000 0.76809 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.70413 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 0.07949 42 1D+1 0.00000 0.01895 43 1D-1 0.00000 0.00000 0.09166 44 1D+2 0.00000 0.00000 0.00000 0.16731 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.14999 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 1.12573 47 1PX 0.00000 1.18154 48 1PY 0.00000 0.00000 1.27190 49 1PZ 0.00000 0.00000 0.00000 1.44135 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.74440 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 0.75176 52 17 C 1S 0.00000 0.95009 53 1PX 0.00000 0.00000 1.03638 54 1PY 0.00000 0.00000 0.00000 1.28025 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.21091 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 0.74591 57 19 H 1S 0.00000 0.61505 Gross orbital populations: 1 1 1 C 1S 1.10149 2 1PX 1.02314 3 1PY 0.95832 4 1PZ 0.87620 5 2 C 1S 1.11481 6 1PX 1.02509 7 1PY 1.08448 8 1PZ 1.19657 9 3 C 1S 1.04567 10 1PX 0.88708 11 1PY 0.85087 12 1PZ 0.83963 13 4 C 1S 1.05307 14 1PX 0.85115 15 1PY 1.02371 16 1PZ 1.41883 17 5 C 1S 1.09980 18 1PX 0.95947 19 1PY 1.01433 20 1PZ 0.90585 21 6 C 1S 1.09465 22 1PX 1.03715 23 1PY 1.03154 24 1PZ 1.20012 25 7 H 1S 0.87813 26 8 H 1S 0.83640 27 9 H 1S 0.88966 28 10 H 1S 0.84741 29 11 O 1S 1.82250 30 1PX 1.21126 31 1PY 1.64233 32 1PZ 1.76835 33 12 O 1S 1.88498 34 1PX 1.62605 35 1PY 1.46272 36 1PZ 1.50792 37 13 S 1S 1.76648 38 1PX 0.82791 39 1PY 0.76809 40 1PZ 0.70413 41 1D 0 0.07949 42 1D+1 0.01895 43 1D-1 0.09166 44 1D+2 0.16731 45 1D-2 0.14999 46 14 C 1S 1.12573 47 1PX 1.18154 48 1PY 1.27190 49 1PZ 1.44135 50 15 H 1S 0.74440 51 16 H 1S 0.75176 52 17 C 1S 0.95009 53 1PX 1.03638 54 1PY 1.28025 55 1PZ 1.21091 56 18 H 1S 0.74591 57 19 H 1S 0.61505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.959146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.420936 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.623256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.346770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.979449 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.363459 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 0.878131 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836399 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.889664 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847409 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.444442 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.481666 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 4.574006 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 5.020519 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.744400 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.751761 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.477625 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.745915 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 0.615048 Mulliken charges: 1 1 C 0.040854 2 C -0.420936 3 C 0.376744 4 C -0.346770 5 C 0.020551 6 C -0.363459 7 H 0.121869 8 H 0.163601 9 H 0.110336 10 H 0.152591 11 O -0.444442 12 O -0.481666 13 S 1.425994 14 C -1.020519 15 H 0.255600 16 H 0.248239 17 C -0.477625 18 H 0.254085 19 H 0.384952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.162723 2 C -0.257334 3 C 0.376744 4 C -0.346770 5 C 0.130887 6 C -0.210868 11 O -0.059490 12 O -0.481666 13 S 1.425994 14 C -0.516680 17 C -0.223539 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9089 Y= -3.9212 Z= -0.3143 Tot= 4.8925 N-N= 3.504392226515D+02 E-N=-6.260994725947D+02 KE=-3.506925603859D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.580534 -1.315583 2 O -1.171225 -0.925217 3 O -1.104775 -1.098711 4 O -1.028033 -0.971789 5 O -0.994142 -1.025798 6 O -0.942095 -0.753927 7 O -0.887302 -0.858926 8 O -0.813725 -0.779412 9 O -0.804073 -0.734087 10 O -0.745229 -0.700378 11 O -0.702184 -0.664811 12 O -0.632129 -0.604240 13 O -0.621337 -0.431684 14 O -0.593675 -0.519987 15 O -0.576768 -0.574374 16 O -0.526398 -0.532318 17 O -0.512543 -0.502525 18 O -0.508114 -0.381741 19 O -0.486215 -0.427626 20 O -0.477437 -0.398895 21 O -0.450687 -0.433318 22 O -0.440169 -0.327297 23 O -0.429057 -0.379563 24 O -0.419667 -0.435535 25 O -0.368027 -0.305218 26 O -0.358850 -0.415556 27 O -0.337995 -0.378758 28 O -0.319685 -0.326932 29 O -0.246718 -0.330422 30 V -0.046898 -0.155946 31 V -0.004526 -0.134595 32 V 0.033389 -0.264671 33 V 0.035067 -0.116191 34 V 0.056857 -0.275382 35 V 0.083493 -0.137069 36 V 0.114940 -0.113927 37 V 0.119976 -0.210420 38 V 0.126422 -0.218349 39 V 0.158634 -0.216166 40 V 0.176209 -0.210789 41 V 0.190246 -0.268810 42 V 0.195334 -0.212568 43 V 0.204508 -0.176825 44 V 0.210838 -0.211320 45 V 0.217047 -0.227215 46 V 0.222246 -0.219056 47 V 0.232101 -0.254917 48 V 0.243538 -0.222921 49 V 0.251712 -0.238604 50 V 0.253061 -0.189828 51 V 0.277192 -0.212199 52 V 0.297696 -0.092670 53 V 0.304835 -0.132411 54 V 0.313086 -0.246110 55 V 0.316332 -0.105573 56 V 0.326143 -0.078188 57 V 0.327642 -0.080957 Total kinetic energy from orbitals=-3.506925603859D+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 -0.007556147 0.001047813 -0.005596808 2 6 -0.024608852 0.039034222 0.030155947 3 6 0.085044744 -0.037273529 -0.004121869 4 6 -0.062983656 0.057653601 0.056994921 5 6 0.007417164 -0.010237066 -0.002744754 6 6 0.001637718 0.009429245 0.013865876 7 1 0.004038645 -0.003375565 -0.000942083 8 1 0.002998087 0.001295831 0.004227336 9 1 -0.005132475 0.001353412 -0.003205110 10 1 0.000207320 -0.004207690 -0.006473537 11 8 0.334965090 -0.468858382 0.127423294 12 8 0.043197515 -0.010039268 0.020737092 13 16 -0.127740532 -0.247037365 -0.644996531 14 6 -0.028315312 0.039628246 0.043807035 15 1 0.010561550 0.007145331 0.016877412 16 1 -0.087824113 -0.032050569 -0.097482671 17 6 -0.139877632 0.603033254 0.160615879 18 1 0.057495873 0.111373762 0.005770457 19 1 -0.063524986 -0.057915282 0.285088113 ------------------------------------------------------------------- Cartesian Forces: Max 0.644996531 RMS 0.156907837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.784124253 RMS 0.138019482 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 --- 0.00354 0.01283 0.01638 0.01805 0.01817 Eigenvalues --- 0.02009 0.02021 0.02067 0.02130 0.02159 Eigenvalues --- 0.02204 0.02295 0.05286 0.05603 0.06058 Eigenvalues --- 0.06350 0.08229 0.08298 0.11287 0.12387 Eigenvalues --- 0.13321 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20991 0.22000 0.22618 0.23009 0.24307 Eigenvalues --- 0.24706 0.24999 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38481 0.39704 0.40143 0.41706 0.42259 Eigenvalues --- 0.42768 0.48489 0.49798 1.00371 1.12750 Eigenvalues --- 1.34329 RFO step: Lambda=-1.13477756D+00 EMin= 3.54203129D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.06223266 RMS(Int)= 0.00394044 Iteration 2 RMS(Cart)= 0.00427269 RMS(Int)= 0.00016144 Iteration 3 RMS(Cart)= 0.00003118 RMS(Int)= 0.00016037 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.00748 0.00000 -0.00170 -0.00168 2.59254 R2 2.67590 -0.00768 0.00000 -0.00140 -0.00135 2.67455 R3 2.07869 -0.00535 0.00000 -0.00130 -0.00130 2.07739 R4 2.68721 0.05522 0.00000 0.01225 0.01222 2.69944 R5 2.07933 -0.00494 0.00000 -0.00120 -0.00120 2.07813 R6 2.68127 0.03169 0.00000 0.00505 0.00476 2.68603 R7 2.68725 0.05550 0.00000 0.00752 0.00731 2.69457 R8 2.68666 -0.00039 0.00000 -0.00001 -0.00003 2.68663 R9 2.68735 0.07668 0.00000 0.02103 0.02100 2.70835 R10 2.59524 -0.00386 0.00000 -0.00043 -0.00040 2.59483 R11 2.07909 -0.00607 0.00000 -0.00148 -0.00148 2.07762 R12 2.07861 -0.00772 0.00000 -0.00187 -0.00187 2.07674 R13 2.67628 0.35592 0.00000 0.05622 0.05622 2.73250 R14 2.70232 -0.04452 0.00000 -0.00414 -0.00387 2.69844 R15 4.24956 0.05551 0.00000 0.01189 0.01188 4.26145 R16 2.59433 0.78412 0.00000 0.11345 0.11366 2.70799 R17 2.02201 -0.01830 0.00000 -0.00434 -0.00434 2.01767 R18 2.02201 0.04755 0.00000 0.01127 0.01127 2.03328 R19 2.02201 0.10693 0.00000 0.02535 0.02535 2.04736 R20 2.02201 0.25321 0.00000 0.06004 0.06004 2.08204 A1 2.10096 0.00127 0.00000 -0.00015 -0.00016 2.10080 A2 2.10570 -0.00052 0.00000 0.00010 0.00011 2.10581 A3 2.07652 -0.00074 0.00000 0.00004 0.00005 2.07657 A4 2.10330 0.02114 0.00000 0.00419 0.00410 2.10739 A5 2.10981 -0.01266 0.00000 -0.00267 -0.00263 2.10718 A6 2.07008 -0.00848 0.00000 -0.00152 -0.00147 2.06861 A7 2.07862 -0.04129 0.00000 -0.00758 -0.00745 2.07117 A8 2.12407 -0.02298 0.00000 -0.00031 0.00007 2.12414 A9 2.08050 0.06427 0.00000 0.00788 0.00737 2.08786 A10 2.08061 0.00696 0.00000 0.00049 0.00054 2.08115 A11 2.07798 0.04800 0.00000 0.01332 0.01300 2.09098 A12 2.12459 -0.05496 0.00000 -0.01381 -0.01354 2.11105 A13 2.10235 0.01712 0.00000 0.00430 0.00423 2.10659 A14 2.07073 -0.00727 0.00000 -0.00180 -0.00176 2.06897 A15 2.11010 -0.00985 0.00000 -0.00251 -0.00247 2.10763 A16 2.10053 -0.00520 0.00000 -0.00126 -0.00126 2.09927 A17 2.07699 0.00258 0.00000 0.00063 0.00063 2.07762 A18 2.10566 0.00261 0.00000 0.00063 0.00064 2.10630 A19 1.37554 0.16003 0.00000 0.04281 0.04339 1.41893 A20 2.66908 -0.47592 0.00000 -0.12507 -0.12521 2.54387 A21 0.91595 0.78392 0.00000 0.20003 0.19990 1.11584 A22 2.69813 -0.30805 0.00000 -0.07496 -0.07469 2.62344 A23 2.17958 0.01331 0.00000 -0.00428 -0.00449 2.17508 A24 1.17165 0.09207 0.00000 0.03076 0.03087 1.20252 A25 1.02100 -0.04605 0.00000 -0.00977 -0.00964 1.01137 A26 1.91063 -0.05862 0.00000 -0.01654 -0.01653 1.89410 A27 2.10398 -0.00853 0.00000 0.00722 0.00738 2.11136 A28 1.87564 -0.04107 0.00000 -0.01431 -0.01450 1.86115 A29 1.87868 -0.12203 0.00000 -0.03724 -0.03734 1.84134 A30 1.84646 0.05180 0.00000 0.01105 0.01094 1.85740 A31 1.84334 0.11081 0.00000 0.02976 0.02979 1.87313 A32 1.91063 0.01600 0.00000 0.00514 0.00448 1.91511 A33 3.08228 0.03345 0.00000 0.01422 0.01434 3.09662 A34 2.93164 -0.10467 0.00000 -0.02631 -0.02617 2.90547 A35 3.02324 -0.04307 0.00000 -0.01093 -0.01088 3.01235 A36 3.12993 -0.02030 0.00000 -0.00504 -0.00533 3.12459 D1 -0.00019 0.00359 0.00000 0.00088 0.00087 0.00068 D2 -3.14154 0.01098 0.00000 0.00279 0.00276 -3.13879 D3 3.14151 -0.00217 0.00000 -0.00059 -0.00057 3.14093 D4 0.00016 0.00521 0.00000 0.00133 0.00131 0.00146 D5 -0.00005 -0.00490 0.00000 -0.00127 -0.00125 -0.00130 D6 -3.14148 -0.00321 0.00000 -0.00081 -0.00081 3.14090 D7 3.14144 0.00077 0.00000 0.00017 0.00018 -3.14157 D8 0.00001 0.00246 0.00000 0.00063 0.00062 0.00062 D9 0.00030 0.00414 0.00000 0.00112 0.00108 0.00138 D10 -3.14138 0.02631 0.00000 0.00670 0.00661 -3.13476 D11 -3.14153 -0.00308 0.00000 -0.00075 -0.00076 3.14089 D12 -0.00002 0.01909 0.00000 0.00482 0.00477 0.00475 D13 -0.00017 -0.01050 0.00000 -0.00271 -0.00265 -0.00281 D14 3.14150 -0.01315 0.00000 -0.00351 -0.00339 3.13811 D15 3.14150 -0.03210 0.00000 -0.00814 -0.00806 3.13344 D16 -0.00001 -0.03475 0.00000 -0.00894 -0.00880 -0.00881 D17 3.01031 -0.01891 0.00000 -0.00508 -0.00494 3.00536 D18 -0.11332 -0.01368 0.00000 -0.00378 -0.00362 -0.11695 D19 -0.13137 0.00327 0.00000 0.00050 0.00064 -0.13073 D20 3.02819 0.00851 0.00000 0.00180 0.00196 3.03015 D21 -0.00007 0.00936 0.00000 0.00236 0.00233 0.00226 D22 -3.14138 0.00286 0.00000 0.00071 0.00071 -3.14067 D23 3.14145 0.01208 0.00000 0.00318 0.00308 -3.13866 D24 0.00014 0.00558 0.00000 0.00153 0.00146 0.00160 D25 0.00003 -0.02000 0.00000 -0.00398 -0.00393 -0.00390 D26 2.11421 0.00858 0.00000 0.00378 0.00356 2.11777 D27 -2.11257 -0.05815 0.00000 -0.01721 -0.01701 -2.12957 D28 -3.14149 -0.02272 0.00000 -0.00480 -0.00468 3.13701 D29 -1.02730 0.00586 0.00000 0.00296 0.00281 -1.02450 D30 1.02910 -0.06087 0.00000 -0.01803 -0.01776 1.01134 D31 0.00018 -0.00167 0.00000 -0.00037 -0.00037 -0.00019 D32 -3.14158 -0.00339 0.00000 -0.00084 -0.00082 3.14079 D33 3.14149 0.00498 0.00000 0.00132 0.00128 -3.14042 D34 -0.00027 0.00326 0.00000 0.00085 0.00083 0.00056 D35 2.68048 -0.00199 0.00000 -0.00120 -0.00132 2.67916 D36 -0.44656 0.00446 0.00000 -0.00139 -0.00162 -0.44818 D37 0.22789 0.09040 0.00000 0.02243 0.02252 0.25041 D38 -3.04583 0.03662 0.00000 0.00898 0.00902 -3.03681 D39 -2.72847 0.01883 0.00000 0.00440 0.00427 -2.72421 D40 1.42632 0.03536 0.00000 0.00911 0.00917 1.43549 D41 -0.59868 -0.05601 0.00000 -0.01510 -0.01523 -0.61391 D42 0.40477 0.01237 0.00000 0.00375 0.00369 0.40846 D43 -1.72362 0.02891 0.00000 0.00846 0.00859 -1.71503 D44 2.53456 -0.06246 0.00000 -0.01575 -0.01581 2.51875 Item Value Threshold Converged? Maximum Force 0.784124 0.000450 NO RMS Force 0.138019 0.000300 NO Maximum Displacement 0.484765 0.001800 NO RMS Displacement 0.063931 0.001200 NO Predicted change in Energy=-3.853258D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.471858 9.842424 0.987754 2 6 0 -8.492377 9.059752 -0.138811 3 6 0 -7.434325 8.138323 -0.407227 4 6 0 -6.358937 8.046573 0.517688 5 6 0 -6.365832 8.872445 1.674896 6 6 0 -7.397495 9.749086 1.904346 7 1 0 -9.286589 10.551479 1.192535 8 1 0 -9.322834 9.129246 -0.856339 9 1 0 -5.527907 8.792716 2.382191 10 1 0 -7.402925 10.386809 2.799331 11 8 0 -4.509505 5.816468 0.237676 12 8 0 -5.705119 6.023318 -2.226303 13 16 0 -5.282193 6.290534 -0.888848 14 6 0 -7.430771 7.321045 -1.575664 15 1 0 -7.418661 6.827042 -2.522134 16 1 0 -8.356104 7.862474 -1.484477 17 6 0 -5.286748 7.127137 0.274591 18 1 0 -4.377598 7.714917 0.232727 19 1 0 -5.261343 6.465032 1.154858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371913 0.000000 3 C 2.434422 1.428480 0.000000 4 C 2.812557 2.451345 1.421388 0.000000 5 C 2.418340 2.801216 2.452722 1.421704 0.000000 6 C 1.415312 2.418355 2.817674 2.428987 1.373127 7 H 1.099309 2.151395 3.437069 3.911664 3.403329 8 H 2.152547 1.099697 2.179472 3.441630 3.900892 9 H 3.422454 3.900621 3.441440 2.173410 1.099428 10 H 2.172736 3.403037 3.916464 3.431109 2.152490 11 O 5.698349 5.150136 3.789654 2.910700 3.853640 12 O 5.707064 4.620212 3.282139 3.471386 4.875799 13 S 5.129476 4.305393 2.877143 2.494272 3.796487 14 C 3.743305 2.492922 1.425904 2.461166 3.755939 15 H 4.745637 3.437745 2.488480 3.442497 4.786145 16 H 3.169468 1.806339 1.444381 2.833943 3.868186 17 C 4.245741 3.765895 2.469708 1.433195 2.484226 18 H 4.675395 4.344886 3.151570 2.029015 2.715289 19 H 4.662843 4.341167 3.156242 2.027799 2.699253 6 7 8 9 10 6 C 0.000000 7 H 2.172368 0.000000 8 H 3.422355 2.494382 0.000000 9 H 2.153681 4.316969 5.000280 0.000000 10 H 1.098962 2.481350 4.316414 2.496164 0.000000 11 O 5.155944 6.793571 5.944704 3.807116 5.985145 12 O 5.814443 6.709666 4.960993 5.379515 6.868740 13 S 4.923212 6.206689 4.938231 4.125649 5.905898 14 C 4.243462 4.641410 2.714208 4.631557 5.342309 15 H 5.304010 5.582056 3.420657 5.611705 6.402357 16 H 3.995292 3.906781 1.712844 4.880079 5.062788 17 C 3.739783 5.344854 4.645152 2.697089 4.634434 18 H 4.006486 5.750261 5.257542 2.665531 4.783206 19 H 3.988720 5.736119 5.257248 2.644903 4.761407 11 12 13 14 15 11 O 0.000000 12 O 2.746538 0.000000 13 S 1.445975 1.427955 0.000000 14 C 3.753098 2.255060 2.479930 0.000000 15 H 4.135336 1.915650 2.742254 1.067704 0.000000 16 H 4.684899 3.310668 3.503526 1.075966 1.740015 17 C 1.524244 2.765487 1.433009 2.838640 3.529416 18 H 1.903032 3.266596 2.026102 3.570333 4.198291 19 H 1.351709 3.438648 2.051248 3.590950 4.278474 16 17 18 19 16 H 0.000000 17 C 3.613307 0.000000 18 H 4.335790 1.083416 0.000000 19 H 4.300753 1.101771 1.787048 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 -3.164132 0.378497 -0.043207 2 6 0 -2.138871 1.288422 -0.098180 3 6 0 -0.777527 0.858607 -0.047642 4 6 0 -0.505113 -0.532339 0.059157 5 6 0 -1.589480 -1.450046 0.115763 6 6 0 -2.887607 -1.005263 0.065665 7 1 0 -4.211255 0.710970 -0.081596 8 1 0 -2.346877 2.365153 -0.180138 9 1 0 -1.365653 -2.523210 0.199207 10 1 0 -3.725597 -1.714938 0.108681 11 8 0 2.232723 -1.420209 -0.374560 12 8 0 2.469639 1.248909 0.228062 13 16 0 1.945242 -0.066565 0.044778 14 6 0 0.303678 1.787025 -0.094954 15 1 0 1.065547 2.530187 -0.009771 16 1 0 -0.638037 2.280342 -0.260830 17 6 0 0.851915 -0.990808 0.107420 18 1 0 0.962909 -1.533882 1.038303 19 1 0 0.959016 -1.683740 -0.742447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3315856 0.7524819 0.5761296 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 345.7866458626 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.000078 0.002375 -0.011801 Ang= 1.38 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) = 0.485633349092 A.U. after 23 cycles NFock= 22 Conv=0.94D-08 -V/T= 1.0140 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 -0.005728405 0.001766056 -0.002713744 2 6 -0.019014937 0.028671320 0.022920531 3 6 0.077769470 -0.031757651 -0.003521381 4 6 -0.050343389 0.053259335 0.029419015 5 6 0.007891022 -0.013188449 -0.004256859 6 6 -0.001433568 0.010175279 0.012519672 7 1 0.003808585 -0.003130521 -0.000967483 8 1 0.003269398 0.000842514 0.003973979 9 1 -0.004433427 0.001113073 -0.002949297 10 1 0.000262356 -0.003933650 -0.006052731 11 8 0.138593359 -0.225093064 -0.038913013 12 8 0.051214886 -0.011054088 0.030913240 13 16 -0.065341812 -0.176714468 -0.333184468 14 6 -0.022545399 0.039444315 0.047246594 15 1 0.010194665 0.007906066 0.016185898 16 1 -0.077560887 -0.032665281 -0.089159688 17 6 -0.054541112 0.293901196 0.167231725 18 1 0.037219132 0.049412539 0.017830851 19 1 -0.029279937 0.011045480 0.133477157 ------------------------------------------------------------------- Cartesian Forces: Max 0.333184468 RMS 0.083490146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.486733017 RMS 0.076328385 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= -2.90D-01 DEPred=-3.85D-01 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1103D-01 Trust test= 7.54D-01 RLast= 3.04D-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)= 0.08974678 RMS(Int)= 0.02222472 Iteration 2 RMS(Cart)= 0.04510718 RMS(Int)= 0.00313616 Iteration 3 RMS(Cart)= 0.00288426 RMS(Int)= 0.00096218 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00096218 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59254 -0.00354 -0.00336 0.00000 -0.00324 2.58930 R2 2.67455 -0.00542 -0.00270 0.00000 -0.00242 2.67214 R3 2.07739 -0.00502 -0.00260 0.00000 -0.00260 2.07480 R4 2.69944 0.04131 0.02445 0.00000 0.02428 2.72371 R5 2.07813 -0.00501 -0.00240 0.00000 -0.00240 2.07573 R6 2.68603 0.02321 0.00953 0.00000 0.00782 2.69385 R7 2.69457 0.04402 0.01463 0.00000 0.01340 2.70796 R8 2.68663 -0.00445 -0.00006 0.00000 -0.00016 2.68647 R9 2.70835 0.05885 0.04200 0.00000 0.04176 2.75011 R10 2.59483 0.00017 -0.00081 0.00000 -0.00063 2.59420 R11 2.07762 -0.00536 -0.00295 0.00000 -0.00295 2.07467 R12 2.07674 -0.00721 -0.00375 0.00000 -0.00375 2.07299 R13 2.73250 0.11754 0.11244 0.00000 0.11244 2.84493 R14 2.69844 -0.05821 -0.00774 0.00000 -0.00614 2.69231 R15 4.26145 0.04224 0.02376 0.00000 0.02378 4.28523 R16 2.70799 0.48673 0.22733 0.00000 0.22848 2.93647 R17 2.01767 -0.01789 -0.00868 0.00000 -0.00868 2.00899 R18 2.03328 0.04271 0.02255 0.00000 0.02255 2.05583 R19 2.04736 0.05735 0.05071 0.00000 0.05071 2.09807 R20 2.08204 0.09933 0.12008 0.00000 0.12008 2.20212 A1 2.10080 0.00147 -0.00033 0.00000 -0.00041 2.10039 A2 2.10581 -0.00069 0.00022 0.00000 0.00026 2.10607 A3 2.07657 -0.00078 0.00010 0.00000 0.00014 2.07672 A4 2.10739 0.01525 0.00820 0.00000 0.00765 2.11505 A5 2.10718 -0.00913 -0.00525 0.00000 -0.00498 2.10220 A6 2.06861 -0.00613 -0.00295 0.00000 -0.00268 2.06592 A7 2.07117 -0.03226 -0.01490 0.00000 -0.01417 2.05700 A8 2.12414 -0.00979 0.00014 0.00000 0.00237 2.12651 A9 2.08786 0.04200 0.01473 0.00000 0.01170 2.09956 A10 2.08115 0.00881 0.00108 0.00000 0.00139 2.08254 A11 2.09098 0.02701 0.02600 0.00000 0.02403 2.11501 A12 2.11105 -0.03583 -0.02707 0.00000 -0.02542 2.08564 A13 2.10659 0.01145 0.00847 0.00000 0.00806 2.11465 A14 2.06897 -0.00475 -0.00352 0.00000 -0.00332 2.06565 A15 2.10763 -0.00671 -0.00495 0.00000 -0.00475 2.10288 A16 2.09927 -0.00474 -0.00253 0.00000 -0.00254 2.09673 A17 2.07762 0.00242 0.00126 0.00000 0.00126 2.07888 A18 2.10630 0.00232 0.00127 0.00000 0.00128 2.10758 A19 1.41893 0.08898 0.08678 0.00000 0.09010 1.50903 A20 2.54387 -0.25521 -0.25042 0.00000 -0.25135 2.29251 A21 1.11584 0.39899 0.39979 0.00000 0.39887 1.51472 A22 2.62344 -0.14374 -0.14938 0.00000 -0.14753 2.47592 A23 2.17508 -0.00150 -0.00898 0.00000 -0.01022 2.16486 A24 1.20252 0.09088 0.06174 0.00000 0.06236 1.26488 A25 1.01137 -0.03507 -0.01927 0.00000 -0.01848 0.99289 A26 1.89410 -0.05321 -0.03307 0.00000 -0.03300 1.86111 A27 2.11136 -0.02902 0.01476 0.00000 0.01562 2.12698 A28 1.86115 -0.01261 -0.02900 0.00000 -0.02993 1.83122 A29 1.84134 -0.06462 -0.07469 0.00000 -0.07513 1.76621 A30 1.85740 0.03290 0.02187 0.00000 0.02107 1.87846 A31 1.87313 0.08087 0.05959 0.00000 0.05964 1.93277 A32 1.91511 -0.00837 0.00895 0.00000 0.00494 1.92005 A33 3.09662 0.03767 0.02867 0.00000 0.02937 3.12599 A34 2.90547 -0.08829 -0.05234 0.00000 -0.05148 2.85399 A35 3.01235 -0.02380 -0.02176 0.00000 -0.02143 2.99092 A36 3.12459 -0.01939 -0.01067 0.00000 -0.01243 3.11217 D1 0.00068 0.00125 0.00175 0.00000 0.00174 0.00242 D2 -3.13879 0.00497 0.00551 0.00000 0.00529 -3.13349 D3 3.14093 -0.00134 -0.00115 0.00000 -0.00106 3.13988 D4 0.00146 0.00238 0.00262 0.00000 0.00250 0.00396 D5 -0.00130 -0.00242 -0.00250 0.00000 -0.00235 -0.00365 D6 3.14090 -0.00137 -0.00161 0.00000 -0.00159 3.13931 D7 -3.14157 0.00013 0.00035 0.00000 0.00040 -3.14118 D8 0.00062 0.00118 0.00123 0.00000 0.00116 0.00178 D9 0.00138 0.00244 0.00216 0.00000 0.00190 0.00328 D10 -3.13476 0.01197 0.01323 0.00000 0.01274 -3.12202 D11 3.14089 -0.00121 -0.00152 0.00000 -0.00158 3.13931 D12 0.00475 0.00833 0.00954 0.00000 0.00926 0.01401 D13 -0.00281 -0.00496 -0.00529 0.00000 -0.00491 -0.00772 D14 3.13811 -0.00790 -0.00677 0.00000 -0.00600 3.13212 D15 3.13344 -0.01446 -0.01612 0.00000 -0.01560 3.11784 D16 -0.00881 -0.01740 -0.01760 0.00000 -0.01669 -0.02550 D17 3.00536 -0.00941 -0.00988 0.00000 -0.00899 2.99637 D18 -0.11695 -0.00863 -0.00725 0.00000 -0.00627 -0.12322 D19 -0.13073 0.00045 0.00128 0.00000 0.00219 -0.12854 D20 3.03015 0.00123 0.00392 0.00000 0.00490 3.03505 D21 0.00226 0.00397 0.00465 0.00000 0.00448 0.00674 D22 -3.14067 0.00097 0.00142 0.00000 0.00145 -3.13922 D23 -3.13866 0.00692 0.00615 0.00000 0.00553 -3.13313 D24 0.00160 0.00392 0.00292 0.00000 0.00250 0.00410 D25 -0.00390 -0.00340 -0.00786 0.00000 -0.00753 -0.01143 D26 2.11777 0.00960 0.00712 0.00000 0.00572 2.12349 D27 -2.12957 -0.03634 -0.03401 0.00000 -0.03275 -2.16232 D28 3.13701 -0.00637 -0.00937 0.00000 -0.00861 3.12840 D29 -1.02450 0.00663 0.00561 0.00000 0.00464 -1.01986 D30 1.01134 -0.03931 -0.03552 0.00000 -0.03383 0.97751 D31 -0.00019 -0.00022 -0.00075 0.00000 -0.00079 -0.00098 D32 3.14079 -0.00129 -0.00165 0.00000 -0.00157 3.13922 D33 -3.14042 0.00284 0.00255 0.00000 0.00230 -3.13812 D34 0.00056 0.00177 0.00166 0.00000 0.00152 0.00208 D35 2.67916 0.00721 -0.00265 0.00000 -0.00351 2.67565 D36 -0.44818 -0.00457 -0.00324 0.00000 -0.00482 -0.45300 D37 0.25041 0.04905 0.04503 0.00000 0.04552 0.29593 D38 -3.03681 0.01739 0.01803 0.00000 0.01830 -3.01851 D39 -2.72421 0.00035 0.00853 0.00000 0.00778 -2.71642 D40 1.43549 0.00923 0.01834 0.00000 0.01870 1.45419 D41 -0.61391 -0.03761 -0.03046 0.00000 -0.03122 -0.64513 D42 0.40846 0.00613 0.00737 0.00000 0.00699 0.41544 D43 -1.71503 0.01500 0.01718 0.00000 0.01790 -1.69713 D44 2.51875 -0.03183 -0.03162 0.00000 -0.03201 2.48674 Item Value Threshold Converged? Maximum Force 0.486733 0.000450 NO RMS Force 0.076328 0.000300 NO Maximum Displacement 0.925693 0.001800 NO RMS Displacement 0.128669 0.001200 NO Predicted change in Energy=-6.001275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.501975 9.867837 0.996897 2 6 0 -8.521790 9.076772 -0.121702 3 6 0 -7.453580 8.149761 -0.399191 4 6 0 -6.375293 8.078333 0.530497 5 6 0 -6.387561 8.919106 1.676773 6 6 0 -7.422371 9.791332 1.906893 7 1 0 -9.319456 10.572298 1.199186 8 1 0 -9.355852 9.140251 -0.833637 9 1 0 -5.548058 8.852626 2.381135 10 1 0 -7.426129 10.435520 2.794795 11 8 0 -4.311480 5.326613 -0.059677 12 8 0 -5.691738 6.054519 -2.226564 13 16 0 -5.204260 6.203888 -0.896208 14 6 0 -7.448292 7.332879 -1.576537 15 1 0 -7.398096 6.853499 -2.524103 16 1 0 -8.408145 7.843353 -1.536255 17 6 0 -5.265155 7.159462 0.327648 18 1 0 -4.362190 7.804666 0.295706 19 1 0 -5.287698 6.554107 1.323132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370196 0.000000 3 C 2.449485 1.441327 0.000000 4 C 2.818267 2.455544 1.425526 0.000000 5 C 2.415174 2.795408 2.457217 1.421618 0.000000 6 C 1.414034 2.415474 2.830857 2.434174 1.372794 7 H 1.097935 2.148863 3.450360 3.916006 3.399579 8 H 2.146938 1.098426 2.188253 3.445615 3.893817 9 H 3.416488 3.893265 3.443145 2.169956 1.097867 10 H 2.170748 3.398915 3.927721 3.433312 2.151304 11 O 6.268917 5.638640 4.237715 3.489928 4.497931 12 O 5.729705 4.644744 3.291416 3.487757 4.891428 13 S 5.280463 4.456381 3.015442 2.630656 3.923371 14 C 3.762821 2.511993 1.432993 2.479238 3.771644 15 H 4.764684 3.460803 2.489703 3.446291 4.789078 16 H 3.244101 1.880212 1.515913 2.908464 3.945066 17 C 4.273195 3.805742 2.509620 1.455293 2.485213 18 H 4.678265 4.369755 3.187266 2.045141 2.692852 19 H 4.628046 4.348648 3.194300 2.033322 2.632106 6 7 8 9 10 6 C 0.000000 7 H 2.170182 0.000000 8 H 3.416543 2.486856 0.000000 9 H 2.149214 4.310187 4.991671 0.000000 10 H 1.096979 2.479791 4.308953 2.490746 0.000000 11 O 5.786083 7.360827 6.370914 4.463123 6.629478 12 O 5.834751 6.731004 4.988759 5.392674 6.885879 13 S 5.064301 6.356770 5.085456 4.227882 6.038784 14 C 4.263678 4.658296 2.730802 4.645825 5.360543 15 H 5.316500 5.602139 3.452494 5.610749 6.412670 16 H 4.076964 3.969919 1.753215 4.954258 5.142147 17 C 3.751578 5.370697 4.691046 2.676499 4.635642 18 H 3.988417 5.748960 5.291112 2.617923 4.749164 19 H 3.921381 5.693530 5.281067 2.543688 4.669480 11 12 13 14 15 11 O 0.000000 12 O 2.670273 0.000000 13 S 1.505474 1.424708 0.000000 14 C 4.020642 2.267646 2.602528 0.000000 15 H 4.234617 1.907500 2.808017 1.063111 0.000000 16 H 5.029605 3.324954 3.655460 1.087898 1.725066 17 C 2.102107 2.815470 1.553915 2.902083 3.574288 18 H 2.503920 3.345528 2.166156 3.640317 4.251208 19 H 2.090911 3.607378 2.248352 3.699018 4.398253 16 17 18 19 16 H 0.000000 17 C 3.717557 0.000000 18 H 4.441545 1.110249 0.000000 19 H 4.424414 1.165312 1.864422 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 -3.258560 0.312710 -0.074880 2 6 0 -2.250796 1.239440 -0.129846 3 6 0 -0.867095 0.842411 -0.058001 4 6 0 -0.578736 -0.547929 0.068203 5 6 0 -1.651542 -1.478828 0.127481 6 6 0 -2.957848 -1.062628 0.057451 7 1 0 -4.309853 0.624708 -0.128753 8 1 0 -2.482641 2.308896 -0.224987 9 1 0 -1.411387 -2.545475 0.226984 10 1 0 -3.780509 -1.786949 0.101622 11 8 0 2.804225 -1.239626 -0.438477 12 8 0 2.374860 1.294009 0.287262 13 16 0 2.006838 -0.063106 0.057936 14 6 0 0.197212 1.801406 -0.090385 15 1 0 0.952463 2.539323 0.033221 16 1 0 -0.730647 2.335013 -0.284973 17 6 0 0.792784 -1.029943 0.135099 18 1 0 0.857598 -1.574676 1.100354 19 1 0 0.810386 -1.786037 -0.751447 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3470872 0.6804247 0.5357714 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 338.5711920225 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.003942 0.005082 -0.017149 Ang= -2.10 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) = 0.218853048522 A.U. after 25 cycles NFock= 24 Conv=0.94D-08 -V/T= 1.0064 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 -0.004361634 0.001801546 -0.001547313 2 6 -0.009560116 0.014478733 0.012739245 3 6 0.068178331 -0.030261592 -0.012990039 4 6 -0.030915044 0.035692070 0.016321349 5 6 0.008696139 -0.013199885 -0.006750858 6 6 -0.002563663 0.010099552 0.011924208 7 1 0.003209095 -0.002700383 -0.000853965 8 1 0.003837041 -0.000048708 0.003340447 9 1 -0.003807813 0.001235133 -0.002250998 10 1 0.000175228 -0.003610505 -0.005139833 11 8 -0.014617673 -0.018446035 -0.076895082 12 8 0.050977380 -0.011246145 0.032712861 13 16 -0.004356123 -0.098611038 -0.038666446 14 6 -0.026092420 0.046108405 0.056506126 15 1 0.011121629 0.006677813 0.015130268 16 1 -0.059030527 -0.032399841 -0.075251590 17 6 -0.014961322 0.079544265 0.057403559 18 1 0.015786411 0.009356710 0.013581700 19 1 0.008285081 0.005529903 0.000686363 ------------------------------------------------------------------- Cartesian Forces: Max 0.098611038 RMS 0.031879545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122190035 RMS 0.025274990 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 --- 0.00354 0.01292 0.01633 0.01806 0.01817 Eigenvalues --- 0.02006 0.02022 0.02052 0.02129 0.02159 Eigenvalues --- 0.02205 0.02294 0.05269 0.05626 0.06156 Eigenvalues --- 0.06352 0.08229 0.08547 0.11256 0.12592 Eigenvalues --- 0.13356 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20917 0.22000 0.22608 0.23341 0.24339 Eigenvalues --- 0.24726 0.33645 0.33658 0.33682 0.33686 Eigenvalues --- 0.35413 0.37198 0.37230 0.37230 0.38550 Eigenvalues --- 0.39747 0.40086 0.41595 0.42142 0.42766 Eigenvalues --- 0.48475 0.49802 0.54750 1.01253 1.12307 Eigenvalues --- 1.24984 RFO step: Lambda=-1.15579330D-01 EMin= 3.54060724D-03 Quartic linear search produced a step of 0.45448. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.757 Iteration 1 RMS(Cart)= 0.08541584 RMS(Int)= 0.01540805 Iteration 2 RMS(Cart)= 0.01903340 RMS(Int)= 0.00162207 Iteration 3 RMS(Cart)= 0.00076990 RMS(Int)= 0.00143398 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00143397 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58930 0.00005 -0.00147 0.00151 0.00007 2.58937 R2 2.67214 -0.00117 -0.00110 -0.00024 -0.00130 2.67084 R3 2.07480 -0.00428 -0.00118 -0.00695 -0.00813 2.06667 R4 2.72371 0.02018 0.01103 0.01877 0.02981 2.75352 R5 2.07573 -0.00508 -0.00109 -0.00886 -0.00995 2.06577 R6 2.69385 0.01024 0.00355 0.01298 0.01586 2.70971 R7 2.70796 0.01347 0.00609 0.00520 0.01093 2.71889 R8 2.68647 -0.00767 -0.00007 -0.01262 -0.01273 2.67374 R9 2.75011 0.02954 0.01898 0.02953 0.04819 2.79830 R10 2.59420 0.00333 -0.00029 0.00503 0.00475 2.59895 R11 2.07467 -0.00443 -0.00134 -0.00711 -0.00845 2.06621 R12 2.07299 -0.00628 -0.00170 -0.01030 -0.01200 2.06099 R13 2.84493 -0.04065 0.05110 -0.06282 -0.01172 2.83321 R14 2.69231 -0.05746 -0.00279 -0.03969 -0.04186 2.65045 R15 4.28523 0.02597 0.01081 0.09085 0.10190 4.38713 R16 2.93647 0.12219 0.10384 -0.01365 0.09050 3.02697 R17 2.00899 -0.01597 -0.00394 -0.02448 -0.02843 1.98056 R18 2.05583 0.03409 0.01025 0.04968 0.05993 2.11576 R19 2.09807 0.01789 0.02305 0.00702 0.03007 2.12814 R20 2.20212 -0.00245 0.05457 -0.05848 -0.00390 2.19822 A1 2.10039 0.00153 -0.00019 0.00357 0.00327 2.10366 A2 2.10607 -0.00080 0.00012 -0.00195 -0.00177 2.10430 A3 2.07672 -0.00073 0.00006 -0.00161 -0.00149 2.07523 A4 2.11505 0.00855 0.00348 0.01694 0.02027 2.13532 A5 2.10220 -0.00449 -0.00226 -0.00779 -0.00998 2.09222 A6 2.06592 -0.00406 -0.00122 -0.00914 -0.01029 2.05564 A7 2.05700 -0.02006 -0.00644 -0.03507 -0.04115 2.01584 A8 2.12651 0.00223 0.00108 0.00659 0.00838 2.13489 A9 2.09956 0.01784 0.00532 0.02877 0.03289 2.13246 A10 2.08254 0.01048 0.00063 0.02164 0.02256 2.10510 A11 2.11501 0.00167 0.01092 -0.00655 0.00331 2.11832 A12 2.08564 -0.01215 -0.01155 -0.01510 -0.02592 2.05972 A13 2.11465 0.00440 0.00366 0.00541 0.00884 2.12349 A14 2.06565 -0.00096 -0.00151 0.00118 -0.00021 2.06543 A15 2.10288 -0.00344 -0.00216 -0.00659 -0.00863 2.09426 A16 2.09673 -0.00490 -0.00116 -0.01248 -0.01379 2.08293 A17 2.07888 0.00254 0.00057 0.00654 0.00719 2.08607 A18 2.10758 0.00236 0.00058 0.00594 0.00660 2.11418 A19 1.50903 0.03181 0.04095 0.00540 0.04662 1.55565 A20 2.29251 -0.08480 -0.11423 -0.05826 -0.17270 2.11981 A21 1.51472 0.11193 0.18128 0.04234 0.22325 1.73797 A22 2.47592 -0.02706 -0.06705 0.01623 -0.05089 2.42503 A23 2.16486 -0.01800 -0.00465 -0.04863 -0.05294 2.11192 A24 1.26488 0.08495 0.02834 0.29323 0.32173 1.58661 A25 0.99289 -0.02270 -0.00840 -0.11480 -0.12186 0.87103 A26 1.86111 -0.04273 -0.01500 -0.12184 -0.13670 1.72441 A27 2.12698 -0.01149 0.00710 -0.00578 0.00135 2.12834 A28 1.83122 0.00147 -0.01360 0.02038 0.00549 1.83671 A29 1.76621 0.00359 -0.03415 0.08046 0.04707 1.81328 A30 1.87846 0.01022 0.00957 0.01373 0.02293 1.90140 A31 1.93277 0.00406 0.02710 -0.08081 -0.05360 1.87917 A32 1.92005 -0.00946 0.00225 -0.02659 -0.02586 1.89419 A33 3.12599 0.04222 0.01335 0.17139 0.18503 3.31102 A34 2.85399 -0.06543 -0.02340 -0.23664 -0.25856 2.59543 A35 2.99092 -0.00704 -0.00974 -0.01986 -0.02327 2.96765 A36 3.11217 -0.01744 -0.00565 -0.08010 -0.09293 3.01924 D1 0.00242 -0.00046 0.00079 -0.00489 -0.00397 -0.00155 D2 -3.13349 -0.00026 0.00241 -0.00615 -0.00391 -3.13741 D3 3.13988 -0.00029 -0.00048 -0.00130 -0.00160 3.13828 D4 0.00396 -0.00009 0.00113 -0.00255 -0.00154 0.00242 D5 -0.00365 -0.00007 -0.00107 0.00098 0.00012 -0.00353 D6 3.13931 0.00016 -0.00072 0.00256 0.00178 3.14109 D7 -3.14118 -0.00024 0.00018 -0.00256 -0.00221 3.13980 D8 0.00178 -0.00001 0.00053 -0.00097 -0.00055 0.00123 D9 0.00328 0.00055 0.00086 0.00406 0.00433 0.00761 D10 -3.12202 -0.00073 0.00579 -0.01695 -0.01145 -3.13347 D11 3.13931 0.00034 -0.00072 0.00529 0.00427 -3.13960 D12 0.01401 -0.00094 0.00421 -0.01572 -0.01151 0.00250 D13 -0.00772 -0.00017 -0.00223 0.00044 -0.00118 -0.00890 D14 3.13212 -0.00163 -0.00272 -0.00897 -0.01029 3.12183 D15 3.11784 0.00094 -0.00709 0.02091 0.01434 3.13218 D16 -0.02550 -0.00052 -0.00758 0.01149 0.00523 -0.02027 D17 2.99637 0.00039 -0.00409 0.00712 0.00239 2.99876 D18 -0.12322 -0.00307 -0.00285 -0.02341 -0.02184 -0.14506 D19 -0.12854 -0.00057 0.00099 -0.01380 -0.01375 -0.14229 D20 3.03505 -0.00403 0.00223 -0.04434 -0.03798 2.99707 D21 0.00674 -0.00026 0.00204 -0.00416 -0.00232 0.00442 D22 -3.13922 -0.00023 0.00066 -0.00239 -0.00163 -3.14085 D23 -3.13313 0.00116 0.00251 0.00508 0.00646 -3.12667 D24 0.00410 0.00119 0.00114 0.00685 0.00715 0.01125 D25 -0.01143 -0.00085 -0.00342 -0.00549 -0.00887 -0.02030 D26 2.12349 0.00639 0.00260 0.02772 0.02902 2.15251 D27 -2.16232 -0.00203 -0.01489 0.03645 0.02123 -2.14109 D28 3.12840 -0.00228 -0.00391 -0.01488 -0.01770 3.11070 D29 -1.01986 0.00495 0.00211 0.01832 0.02019 -0.99967 D30 0.97751 -0.00347 -0.01538 0.02705 0.01240 0.98991 D31 -0.00098 0.00047 -0.00036 0.00365 0.00309 0.00210 D32 3.13922 0.00023 -0.00071 0.00204 0.00140 3.14062 D33 -3.13812 0.00043 0.00105 0.00182 0.00237 -3.13576 D34 0.00208 0.00019 0.00069 0.00021 0.00067 0.00275 D35 2.67565 0.00417 -0.00159 0.01395 0.00706 2.68271 D36 -0.45300 -0.00886 -0.00219 -0.03910 -0.04233 -0.49533 D37 0.29593 0.01381 0.02069 0.01749 0.04068 0.33661 D38 -3.01851 0.00208 0.00832 -0.01986 -0.01245 -3.03096 D39 -2.71642 -0.00267 0.00354 -0.00418 -0.00345 -2.71987 D40 1.45419 -0.00553 0.00850 -0.04085 -0.03378 1.42041 D41 -0.64513 -0.00276 -0.01419 0.03064 0.01457 -0.63056 D42 0.41544 0.00646 0.00318 0.03523 0.03781 0.45325 D43 -1.69713 0.00360 0.00814 -0.00145 0.00747 -1.68966 D44 2.48674 0.00637 -0.01455 0.07005 0.05582 2.54256 Item Value Threshold Converged? Maximum Force 0.122190 0.000450 NO RMS Force 0.025275 0.000300 NO Maximum Displacement 0.505090 0.001800 NO RMS Displacement 0.097255 0.001200 NO Predicted change in Energy=-8.543513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.508102 9.905288 1.028439 2 6 0 -8.535569 9.111946 -0.088431 3 6 0 -7.470338 8.168011 -0.400536 4 6 0 -6.393900 8.117111 0.545407 5 6 0 -6.398045 8.952574 1.687278 6 6 0 -7.425719 9.832517 1.934362 7 1 0 -9.322243 10.606307 1.232849 8 1 0 -9.376133 9.179822 -0.784019 9 1 0 -5.558129 8.883638 2.383910 10 1 0 -7.420455 10.471905 2.817891 11 8 0 -4.276208 5.127105 -0.274024 12 8 0 -5.653653 6.063083 -2.180925 13 16 0 -5.176426 6.169491 -0.866351 14 6 0 -7.494978 7.342259 -1.578502 15 1 0 -7.284326 6.842896 -2.475559 16 1 0 -8.543575 7.663714 -1.803537 17 6 0 -5.256009 7.186075 0.368963 18 1 0 -4.337866 7.838178 0.365493 19 1 0 -5.257446 6.554901 1.346081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370235 0.000000 3 C 2.477308 1.457100 0.000000 4 C 2.810826 2.445034 1.433916 0.000000 5 C 2.407088 2.783442 2.474736 1.414880 0.000000 6 C 1.413345 2.417164 2.867807 2.436486 1.375305 7 H 1.093635 2.144237 3.470272 3.904339 3.390025 8 H 2.136535 1.093160 2.191547 3.433721 3.876591 9 H 3.403441 3.876821 3.452796 2.160132 1.093393 10 H 2.169371 3.397009 3.958369 3.429730 2.152202 11 O 6.514320 5.835714 4.411981 3.754493 4.794070 12 O 5.762849 4.688234 3.301643 3.492833 4.885312 13 S 5.352239 4.532884 3.077839 2.696021 3.969751 14 C 3.793637 2.536718 1.438777 2.514709 3.802854 15 H 4.811846 3.523148 2.469058 3.397457 4.750310 16 H 3.611925 2.244778 1.837000 3.216242 4.295376 17 C 4.290121 3.830627 2.541570 1.480796 2.482483 18 H 4.701416 4.410130 3.241600 2.082655 2.689486 19 H 4.678969 4.397999 3.248028 2.091198 2.676979 6 7 8 9 10 6 C 0.000000 7 H 2.165103 0.000000 8 H 3.408771 2.470936 0.000000 9 H 2.142512 4.296636 4.969976 0.000000 10 H 1.090627 2.479358 4.297431 2.485797 0.000000 11 O 6.077605 7.599657 6.534053 4.776973 6.929149 12 O 5.855291 6.764118 5.051957 5.366784 6.895466 13 S 5.130406 6.424934 5.167824 4.251645 6.092624 14 C 4.306553 4.679381 2.747105 4.672039 5.397084 15 H 5.329655 5.662919 3.563451 5.546063 6.419411 16 H 4.463765 4.299398 2.007773 5.285435 5.523127 17 C 3.763213 5.383173 4.720151 2.651982 4.634517 18 H 3.996696 5.767050 5.339057 2.579929 4.738473 19 H 3.973695 5.740147 5.328332 2.567200 4.710387 11 12 13 14 15 11 O 0.000000 12 O 2.531734 0.000000 13 S 1.499270 1.402559 0.000000 14 C 4.119350 2.321569 2.694109 0.000000 15 H 4.103592 1.831397 2.736104 1.048068 0.000000 16 H 5.194633 3.325070 3.801146 1.119612 1.646530 17 C 2.369134 2.814456 1.601804 2.971531 3.510434 18 H 2.786162 3.371424 2.237217 3.740643 4.212338 19 H 2.371955 3.583104 2.247212 3.765591 4.335449 16 17 18 19 16 H 0.000000 17 C 3.969382 0.000000 18 H 4.735306 1.126161 0.000000 19 H 4.684892 1.163246 1.858489 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 -3.308546 0.296542 -0.082708 2 6 0 -2.303085 1.226382 -0.127309 3 6 0 -0.895773 0.857218 -0.047733 4 6 0 -0.631738 -0.547188 0.070787 5 6 0 -1.695461 -1.479058 0.115469 6 6 0 -3.009294 -1.079066 0.042575 7 1 0 -4.355694 0.606429 -0.141779 8 1 0 -2.546863 2.287937 -0.220431 9 1 0 -1.451705 -2.540995 0.207015 10 1 0 -3.822486 -1.805017 0.076938 11 8 0 3.048388 -1.078768 -0.449133 12 8 0 2.363176 1.231921 0.326028 13 16 0 2.027167 -0.101795 0.051308 14 6 0 0.159217 1.834818 -0.084780 15 1 0 0.998887 2.433203 0.103199 16 1 0 -0.574067 2.642690 -0.336108 17 6 0 0.752738 -1.068435 0.136256 18 1 0 0.802747 -1.655815 1.095799 19 1 0 0.813654 -1.812203 -0.756066 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3899133 0.6466951 0.5171646 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 335.5472765997 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007764 0.002446 -0.003300 Ang= -1.01 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) = 0.131002039080 A.U. after 21 cycles NFock= 20 Conv=0.90D-08 -V/T= 1.0038 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 -0.003848595 -0.001142703 -0.004564893 2 6 0.000103709 -0.005513504 -0.003588442 3 6 0.036022791 -0.031362421 -0.036941329 4 6 -0.018477140 0.013439820 -0.001203529 5 6 0.005549895 -0.008185648 -0.002178931 6 6 0.001427292 0.004879938 0.008482577 7 1 0.001592197 -0.001309601 -0.000663170 8 1 0.003305139 -0.000971825 0.001303934 9 1 -0.001875387 0.001041488 -0.000584223 10 1 0.000290081 -0.002038542 -0.003053030 11 8 -0.034381187 0.034252389 -0.040437984 12 8 0.035804383 -0.005538001 0.011489594 13 16 0.009885435 -0.088566611 -0.014197307 14 6 -0.056791585 0.065410930 0.064022245 15 1 0.012058855 0.005349914 0.007419754 16 1 -0.005497021 -0.022462128 -0.024383531 17 6 0.005223234 0.030802331 0.032880646 18 1 0.004382628 0.002578191 0.008693076 19 1 0.005225275 0.009335982 -0.002495456 ------------------------------------------------------------------- Cartesian Forces: Max 0.088566611 RMS 0.024172512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060434240 RMS 0.012732456 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= -8.79D-02 DEPred=-8.54D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 8.4853D-01 1.8751D+00 Trust test= 1.03D+00 RLast= 6.25D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.01311 0.01654 0.01805 0.01817 Eigenvalues --- 0.02009 0.02024 0.02063 0.02128 0.02159 Eigenvalues --- 0.02206 0.02294 0.05226 0.05679 0.06049 Eigenvalues --- 0.06292 0.08467 0.09439 0.12017 0.13093 Eigenvalues --- 0.14773 0.15996 0.16000 0.16000 0.16006 Eigenvalues --- 0.20109 0.21996 0.22667 0.23164 0.24458 Eigenvalues --- 0.24906 0.30682 0.33653 0.33664 0.33684 Eigenvalues --- 0.33717 0.36729 0.37230 0.37254 0.38948 Eigenvalues --- 0.39691 0.40645 0.41141 0.42109 0.42763 Eigenvalues --- 0.48442 0.49770 0.52042 0.96697 1.03602 Eigenvalues --- 1.14327 RFO step: Lambda=-6.12542248D-02 EMin= 3.74835972D-03 Quartic linear search produced a step of 0.96538. Iteration 1 RMS(Cart)= 0.08970256 RMS(Int)= 0.03345772 Iteration 2 RMS(Cart)= 0.03742771 RMS(Int)= 0.00802119 Iteration 3 RMS(Cart)= 0.00284497 RMS(Int)= 0.00745977 Iteration 4 RMS(Cart)= 0.00002044 RMS(Int)= 0.00745976 Iteration 5 RMS(Cart)= 0.00000041 RMS(Int)= 0.00745976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58937 -0.00178 0.00007 -0.00676 -0.00678 2.58259 R2 2.67084 0.00393 -0.00126 0.01827 0.01697 2.68781 R3 2.06667 -0.00215 -0.00784 -0.00282 -0.01066 2.05601 R4 2.75352 -0.00802 0.02878 -0.06190 -0.03316 2.72036 R5 2.06577 -0.00343 -0.00961 -0.00743 -0.01704 2.04874 R6 2.70971 -0.00148 0.01531 -0.02192 -0.00662 2.70308 R7 2.71889 -0.04921 0.01055 -0.21739 -0.20720 2.51169 R8 2.67374 -0.00429 -0.01229 -0.00435 -0.01657 2.65717 R9 2.79830 0.00888 0.04653 0.00203 0.04887 2.84717 R10 2.59895 0.00146 0.00458 0.00281 0.00745 2.60640 R11 2.06621 -0.00188 -0.00816 -0.00132 -0.00948 2.05673 R12 2.06099 -0.00367 -0.01159 -0.00653 -0.01812 2.04287 R13 2.83321 -0.06043 -0.01132 -0.06697 -0.07828 2.75493 R14 2.65045 -0.02760 -0.04041 -0.00433 -0.04336 2.60710 R15 4.38713 0.02315 0.09837 0.22583 0.32323 4.71036 R16 3.02697 0.05418 0.08736 0.00794 0.09564 3.12261 R17 1.98056 -0.00648 -0.02744 -0.00259 -0.03003 1.95053 R18 2.11576 0.00360 0.05785 -0.03809 0.01977 2.13553 R19 2.12814 0.00504 0.02903 -0.00410 0.02493 2.15306 R20 2.19822 -0.00717 -0.00377 -0.01954 -0.02331 2.17491 A1 2.10366 0.00063 0.00315 0.00206 0.00501 2.10866 A2 2.10430 -0.00052 -0.00171 -0.00270 -0.00431 2.09999 A3 2.07523 -0.00010 -0.00144 0.00064 -0.00070 2.07453 A4 2.13532 0.00191 0.01957 -0.01258 0.00682 2.14214 A5 2.09222 0.00041 -0.00963 0.01830 0.00875 2.10097 A6 2.05564 -0.00232 -0.00993 -0.00576 -0.01561 2.04002 A7 2.01584 -0.00175 -0.03973 0.03245 -0.00679 2.00905 A8 2.13489 -0.01585 0.00809 -0.08557 -0.07772 2.05716 A9 2.13246 0.01760 0.03175 0.05314 0.08315 2.21560 A10 2.10510 0.00383 0.02178 -0.00637 0.01514 2.12024 A11 2.11832 0.00220 0.00319 0.02285 0.02520 2.14352 A12 2.05972 -0.00605 -0.02502 -0.01678 -0.04135 2.01837 A13 2.12349 -0.00122 0.00854 -0.01166 -0.00311 2.12038 A14 2.06543 0.00183 -0.00021 0.01291 0.01269 2.07813 A15 2.09426 -0.00061 -0.00833 -0.00126 -0.00959 2.08467 A16 2.08293 -0.00340 -0.01332 -0.00402 -0.01738 2.06555 A17 2.08607 0.00191 0.00694 0.00351 0.01048 2.09655 A18 2.11418 0.00149 0.00637 0.00049 0.00687 2.12105 A19 1.55565 0.00907 0.04501 -0.02679 0.00894 1.56460 A20 2.11981 -0.02036 -0.16672 0.03253 -0.13406 1.98575 A21 1.73797 0.03082 0.21552 -0.02360 0.18989 1.92786 A22 2.42503 -0.01064 -0.04913 -0.01101 -0.06511 2.35992 A23 2.11192 -0.00733 -0.05111 -0.04568 -0.09498 2.01694 A24 1.58661 0.03281 0.31059 0.13286 0.44575 2.03236 A25 0.87103 -0.01279 -0.11764 -0.09320 -0.19548 0.67554 A26 1.72441 -0.01114 -0.13197 0.03183 -0.10225 1.62216 A27 2.12834 -0.01482 0.00131 -0.03283 -0.03147 2.09687 A28 1.83671 0.00343 0.00530 0.00793 0.01072 1.84742 A29 1.81328 0.00172 0.04544 -0.02010 0.02763 1.84091 A30 1.90140 0.00851 0.02214 0.03835 0.05917 1.96057 A31 1.87917 0.00764 -0.05175 0.04134 -0.00871 1.87046 A32 1.89419 -0.00710 -0.02497 -0.04286 -0.06773 1.82646 A33 3.31102 0.02166 0.17863 0.16469 0.34350 3.65452 A34 2.59543 -0.02393 -0.24961 -0.06136 -0.29773 2.29770 A35 2.96765 -0.00558 -0.02246 -0.11903 -0.09647 2.87118 A36 3.01924 -0.01181 -0.08971 -0.16010 -0.27895 2.74029 D1 -0.00155 -0.00048 -0.00383 -0.01124 -0.01406 -0.01561 D2 -3.13741 -0.00019 -0.00378 -0.00417 -0.00803 3.13775 D3 3.13828 -0.00041 -0.00154 -0.00931 -0.00996 3.12832 D4 0.00242 -0.00012 -0.00149 -0.00224 -0.00393 -0.00151 D5 -0.00353 -0.00014 0.00012 -0.00425 -0.00324 -0.00677 D6 3.14109 0.00007 0.00172 0.00212 0.00339 -3.13870 D7 3.13980 -0.00021 -0.00214 -0.00615 -0.00727 3.13252 D8 0.00123 0.00000 -0.00053 0.00021 -0.00065 0.00059 D9 0.00761 0.00070 0.00418 0.01898 0.02032 0.02794 D10 -3.13347 -0.00087 -0.01105 -0.02160 -0.03241 3.11730 D11 -3.13960 0.00042 0.00413 0.01213 0.01456 -3.12503 D12 0.00250 -0.00115 -0.01111 -0.02845 -0.03817 -0.03567 D13 -0.00890 -0.00036 -0.00114 -0.01196 -0.01046 -0.01936 D14 3.12183 -0.00186 -0.00993 -0.04634 -0.05119 3.07063 D15 3.13218 0.00120 0.01384 0.02851 0.04783 -3.10317 D16 -0.02027 -0.00030 0.00505 -0.00587 0.00709 -0.01318 D17 2.99876 0.00046 0.00231 0.00560 -0.00013 2.99863 D18 -0.14506 -0.00109 -0.02109 -0.04112 -0.03681 -0.18188 D19 -0.14229 -0.00122 -0.01327 -0.03766 -0.05986 -0.20215 D20 2.99707 -0.00277 -0.03667 -0.08439 -0.09654 2.90053 D21 0.00442 -0.00023 -0.00224 -0.00273 -0.00580 -0.00139 D22 -3.14085 -0.00021 -0.00157 -0.00411 -0.00539 3.13695 D23 -3.12667 0.00117 0.00624 0.03028 0.03179 -3.09488 D24 0.01125 0.00119 0.00690 0.02890 0.03221 0.04346 D25 -0.02030 0.00017 -0.00856 0.01704 0.01049 -0.00981 D26 2.15251 0.00408 0.02801 0.05336 0.07926 2.23177 D27 -2.14109 -0.00174 0.02050 0.00077 0.01952 -2.12157 D28 3.11070 -0.00123 -0.01709 -0.01642 -0.02773 3.08297 D29 -0.99967 0.00268 0.01949 0.01990 0.04104 -0.95863 D30 0.98991 -0.00315 0.01197 -0.03269 -0.01870 0.97121 D31 0.00210 0.00050 0.00298 0.01117 0.01296 0.01507 D32 3.14062 0.00028 0.00135 0.00470 0.00624 -3.13633 D33 -3.13576 0.00047 0.00228 0.01254 0.01250 -3.12326 D34 0.00275 0.00026 0.00065 0.00608 0.00578 0.00853 D35 2.68271 0.00123 0.00681 0.00446 -0.00452 2.67819 D36 -0.49533 -0.00714 -0.04086 -0.09638 -0.13573 -0.63105 D37 0.33661 0.00879 0.03927 0.07835 0.12903 0.46563 D38 -3.03096 -0.00177 -0.01202 -0.10496 -0.11829 3.13393 D39 -2.71987 -0.00181 -0.00333 -0.00843 -0.02016 -2.74003 D40 1.42041 -0.00290 -0.03261 -0.03011 -0.06671 1.35370 D41 -0.63056 -0.00327 0.01406 -0.02275 -0.01236 -0.64292 D42 0.45325 0.00599 0.03650 0.07804 0.11203 0.56528 D43 -1.68966 0.00490 0.00721 0.05637 0.06548 -1.62418 D44 2.54256 0.00453 0.05389 0.06372 0.11983 2.66239 Item Value Threshold Converged? Maximum Force 0.060434 0.000450 NO RMS Force 0.012732 0.000300 NO Maximum Displacement 0.439263 0.001800 NO RMS Displacement 0.103570 0.001200 NO Predicted change in Energy=-3.554862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.508860 9.905823 1.020190 2 6 0 -8.536618 9.102378 -0.084996 3 6 0 -7.473785 8.187074 -0.408907 4 6 0 -6.396273 8.150901 0.531164 5 6 0 -6.386594 8.976783 1.669137 6 6 0 -7.414778 9.858966 1.927823 7 1 0 -9.328553 10.592563 1.220733 8 1 0 -9.375847 9.141415 -0.770227 9 1 0 -5.548812 8.913890 2.361036 10 1 0 -7.405655 10.497630 2.799986 11 8 0 -4.337922 4.977313 -0.492954 12 8 0 -5.602945 6.114476 -2.153342 13 16 0 -5.182267 6.114128 -0.839428 14 6 0 -7.613955 7.430830 -1.492896 15 1 0 -7.161657 7.011933 -2.320748 16 1 0 -8.634452 7.431266 -1.978332 17 6 0 -5.239258 7.193412 0.410523 18 1 0 -4.298343 7.832798 0.473659 19 1 0 -5.242545 6.583240 1.386371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.366650 0.000000 3 C 2.463290 1.439553 0.000000 4 C 2.789610 2.421990 1.430411 0.000000 5 C 2.405881 2.777654 2.474650 1.406114 0.000000 6 C 1.422325 2.425364 2.873850 2.430122 1.379249 7 H 1.087991 2.133715 3.447066 3.877561 3.386286 8 H 2.131098 1.084145 2.158508 3.398911 3.861765 9 H 3.397599 3.865952 3.450560 2.156101 1.088374 10 H 2.175998 3.398371 3.954783 3.416656 2.151809 11 O 6.631481 5.900139 4.488125 3.918838 4.986727 12 O 5.734977 4.670337 3.292227 3.461643 4.839241 13 S 5.375998 4.555269 3.119857 2.738755 3.992254 14 C 3.638963 2.372249 1.329129 2.469427 3.727578 15 H 4.620760 3.355453 2.265726 3.164879 4.514480 16 H 3.889774 2.527233 2.093200 3.438734 4.554725 17 C 4.291755 3.842170 2.579136 1.506660 2.465948 18 H 4.724890 4.459473 3.314795 2.122688 2.664331 19 H 4.673592 4.400215 3.282338 2.126036 2.667930 6 7 8 9 10 6 C 0.000000 7 H 2.168104 0.000000 8 H 3.411766 2.464141 0.000000 9 H 2.136040 4.290066 4.950027 0.000000 10 H 1.081038 2.490098 4.297370 2.479672 0.000000 11 O 6.257614 7.705462 6.541966 5.010803 7.122383 12 O 5.827508 6.731850 5.030920 5.312180 6.855455 13 S 5.163874 6.441454 5.172559 4.268020 6.115871 14 C 4.199623 4.505573 2.559808 4.617041 5.279914 15 H 5.120549 5.482557 3.441140 5.304508 6.199317 16 H 4.758086 4.550780 2.221215 5.527157 5.809032 17 C 3.760354 5.378940 4.722314 2.619230 4.617430 18 H 3.991505 5.785968 5.388949 2.508909 4.708345 19 H 3.967637 5.726916 5.317834 2.544740 4.690395 11 12 13 14 15 11 O 0.000000 12 O 2.377038 0.000000 13 S 1.457845 1.379616 0.000000 14 C 4.213314 2.492616 2.841448 0.000000 15 H 3.931156 1.806388 2.630274 1.032175 0.000000 16 H 5.166082 3.309773 3.866463 1.130072 1.569144 17 C 2.557298 2.805312 1.652417 3.052631 3.344905 18 H 3.014913 3.399375 2.336525 3.875848 4.084250 19 H 2.632338 3.588760 2.275496 3.825202 4.196367 16 17 18 19 16 H 0.000000 17 C 4.158190 0.000000 18 H 4.997532 1.139352 0.000000 19 H 4.852361 1.150912 1.812720 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 -3.308368 0.299037 -0.095793 2 6 0 -2.299063 1.219775 -0.131505 3 6 0 -0.910253 0.857079 -0.022086 4 6 0 -0.656451 -0.546039 0.091575 5 6 0 -1.705261 -1.482258 0.117044 6 6 0 -3.024578 -1.088522 0.035178 7 1 0 -4.345864 0.618204 -0.169682 8 1 0 -2.523380 2.275387 -0.235115 9 1 0 -1.467095 -2.540985 0.200303 10 1 0 -3.831586 -1.807402 0.059534 11 8 0 3.208990 -0.868432 -0.466735 12 8 0 2.338476 1.158967 0.417669 13 16 0 2.049363 -0.129153 0.017042 14 6 0 -0.006598 1.828862 -0.097119 15 1 0 0.881353 2.214956 0.260456 16 1 0 -0.384128 2.843161 -0.422281 17 6 0 0.734510 -1.124020 0.126049 18 1 0 0.771570 -1.790930 1.049076 19 1 0 0.785981 -1.853700 -0.762499 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4564899 0.6311678 0.5115310 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 335.2506275712 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010410 0.001705 -0.004789 Ang= -1.33 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) = 0.882229035257E-01 A.U. after 20 cycles NFock= 19 Conv=0.62D-08 -V/T= 1.0026 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 -0.001014417 0.000827760 0.000857887 2 6 -0.012351577 0.010779878 0.008811678 3 6 0.017059651 0.013826882 0.028075485 4 6 0.006729773 -0.005221277 -0.004064721 5 6 -0.001026271 0.001673390 0.004117616 6 6 0.000625114 -0.001080668 -0.000001693 7 1 -0.000012435 0.000825277 0.000623475 8 1 -0.002004616 0.000989990 -0.001029878 9 1 0.000249892 0.000611257 0.000694642 10 1 -0.000107302 0.000331192 -0.000431354 11 8 -0.017873660 0.029617521 0.002632384 12 8 0.009818296 0.005812781 -0.019569798 13 16 0.010300058 -0.051538345 0.002471467 14 6 -0.040722328 -0.017914192 -0.040820999 15 1 0.013710106 -0.001982317 -0.006208180 16 1 0.009767291 -0.000996801 0.010523358 17 6 0.010751793 0.008414662 0.015488889 18 1 -0.005339002 -0.003714419 -0.000123543 19 1 0.001439635 0.008737431 -0.002046718 ------------------------------------------------------------------- Cartesian Forces: Max 0.051538345 RMS 0.013802271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046424430 RMS 0.007642237 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= -4.28D-02 DEPred=-3.55D-02 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-01 DXNew= 1.4270D+00 2.8893D+00 Trust test= 1.20D+00 RLast= 9.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.01335 0.01718 0.01811 0.01818 Eigenvalues --- 0.02009 0.02026 0.02079 0.02129 0.02158 Eigenvalues --- 0.02206 0.02293 0.04870 0.05560 0.05769 Eigenvalues --- 0.06355 0.08071 0.08458 0.11924 0.12977 Eigenvalues --- 0.14432 0.15994 0.15999 0.16000 0.16010 Eigenvalues --- 0.19293 0.21998 0.22620 0.22720 0.24515 Eigenvalues --- 0.24794 0.31811 0.33653 0.33663 0.33684 Eigenvalues --- 0.33717 0.37196 0.37246 0.38222 0.38859 Eigenvalues --- 0.39711 0.40838 0.41860 0.42082 0.42984 Eigenvalues --- 0.48430 0.49802 0.57535 0.95895 1.04625 Eigenvalues --- 1.11974 RFO step: Lambda=-1.58338074D-02 EMin= 5.10716385D-03 Quartic linear search produced a step of -0.03430. Iteration 1 RMS(Cart)= 0.05179208 RMS(Int)= 0.00231463 Iteration 2 RMS(Cart)= 0.00231693 RMS(Int)= 0.00083393 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00083392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58259 0.00101 0.00023 0.00088 0.00109 2.58369 R2 2.68781 -0.00008 -0.00058 0.00088 0.00036 2.68817 R3 2.05601 0.00065 0.00037 0.00062 0.00099 2.05699 R4 2.72036 0.02087 0.00114 0.03993 0.04099 2.76136 R5 2.04874 0.00224 0.00058 0.00407 0.00465 2.05339 R6 2.70308 0.00454 0.00023 0.01126 0.01175 2.71483 R7 2.51169 0.04642 0.00711 0.07062 0.07767 2.58936 R8 2.65717 0.00559 0.00057 0.01021 0.01079 2.66796 R9 2.84717 -0.00242 -0.00168 0.00252 0.00125 2.84843 R10 2.60640 0.00013 -0.00026 -0.00001 -0.00018 2.60622 R11 2.05673 0.00060 0.00033 0.00067 0.00100 2.05773 R12 2.04287 -0.00015 0.00062 -0.00229 -0.00167 2.04120 R13 2.75493 -0.03282 0.00269 -0.03796 -0.03527 2.71966 R14 2.60710 0.01735 0.00149 0.01074 0.01240 2.61949 R15 4.71036 0.01136 -0.01109 0.17448 0.16283 4.87319 R16 3.12261 0.01682 -0.00328 0.01757 0.01441 3.13703 R17 1.95053 0.01179 0.00103 0.02534 0.02638 1.97690 R18 2.13553 -0.01334 -0.00068 -0.03167 -0.03234 2.10318 R19 2.15306 -0.00650 -0.00086 -0.01307 -0.01393 2.13913 R20 2.17491 -0.00637 0.00080 -0.01742 -0.01662 2.15829 A1 2.10866 -0.00007 -0.00017 -0.00156 -0.00178 2.10688 A2 2.09999 0.00083 0.00015 0.00471 0.00488 2.10487 A3 2.07453 -0.00075 0.00002 -0.00314 -0.00309 2.07144 A4 2.14214 -0.00028 -0.00023 0.00175 0.00133 2.14347 A5 2.10097 -0.00086 -0.00030 -0.00467 -0.00491 2.09605 A6 2.04002 0.00113 0.00054 0.00278 0.00336 2.04339 A7 2.00905 -0.00364 0.00023 -0.00793 -0.00742 2.00163 A8 2.05716 0.00647 0.00267 0.00890 0.01211 2.06927 A9 2.21560 -0.00282 -0.00285 -0.00190 -0.00568 2.20993 A10 2.12024 -0.00088 -0.00052 -0.00373 -0.00450 2.11574 A11 2.14352 0.00436 -0.00086 0.02378 0.02199 2.16551 A12 2.01837 -0.00354 0.00142 -0.02218 -0.02058 1.99779 A13 2.12038 0.00237 0.00011 0.00697 0.00708 2.12746 A14 2.07813 -0.00044 -0.00044 0.00170 0.00126 2.07939 A15 2.08467 -0.00193 0.00033 -0.00868 -0.00835 2.07632 A16 2.06555 0.00249 0.00060 0.00401 0.00467 2.07022 A17 2.09655 -0.00160 -0.00036 -0.00363 -0.00402 2.09252 A18 2.12105 -0.00090 -0.00024 -0.00042 -0.00069 2.12036 A19 1.56460 0.00111 -0.00031 -0.00980 -0.01208 1.55251 A20 1.98575 0.01648 0.00460 0.04340 0.04744 2.03319 A21 1.92786 -0.01458 -0.00651 -0.02504 -0.03145 1.89641 A22 2.35992 -0.00251 0.00223 -0.02839 -0.02814 2.33178 A23 2.01694 -0.00547 0.00326 -0.04894 -0.04449 1.97245 A24 2.03236 0.00186 -0.01529 0.07245 0.05913 2.09149 A25 0.67554 -0.00171 0.00671 -0.03155 -0.02232 0.65323 A26 1.62216 0.00618 0.00351 0.05422 0.05740 1.67955 A27 2.09687 0.00168 0.00108 0.00866 0.00886 2.10572 A28 1.84742 0.00103 -0.00037 0.00495 0.00521 1.85263 A29 1.84091 -0.00549 -0.00095 -0.04236 -0.04368 1.79722 A30 1.96057 -0.00090 -0.00203 0.00186 -0.00044 1.96013 A31 1.87046 0.00457 0.00030 0.04597 0.04707 1.91753 A32 1.82646 -0.00171 0.00232 -0.02767 -0.02571 1.80076 A33 3.65452 0.00804 -0.01178 0.12667 0.11652 3.77104 A34 2.29770 0.00446 0.01021 0.02268 0.03508 2.33278 A35 2.87118 -0.00077 0.00331 -0.04615 -0.03940 2.83178 A36 2.74029 -0.00264 0.00957 -0.16044 -0.14959 2.59071 D1 -0.01561 -0.00023 0.00048 -0.00963 -0.00919 -0.02480 D2 3.13775 0.00044 0.00028 0.00530 0.00527 -3.14017 D3 3.12832 -0.00051 0.00034 -0.01349 -0.01306 3.11526 D4 -0.00151 0.00015 0.00013 0.00144 0.00140 -0.00011 D5 -0.00677 -0.00031 0.00011 -0.00635 -0.00608 -0.01285 D6 -3.13870 -0.00017 -0.00012 -0.00211 -0.00217 -3.14087 D7 3.13252 -0.00003 0.00025 -0.00254 -0.00228 3.13024 D8 0.00059 0.00011 0.00002 0.00170 0.00163 0.00222 D9 0.02794 0.00069 -0.00070 0.01882 0.01796 0.04590 D10 3.11730 0.00065 0.00111 0.00097 0.00138 3.11868 D11 -3.12503 0.00003 -0.00050 0.00434 0.00386 -3.12117 D12 -0.03567 -0.00001 0.00131 -0.01351 -0.01272 -0.04839 D13 -0.01936 -0.00066 0.00036 -0.01300 -0.01235 -0.03171 D14 3.07063 -0.00234 0.00176 -0.06557 -0.06402 3.00661 D15 -3.10317 -0.00094 -0.00164 0.00640 0.00518 -3.09799 D16 -0.01318 -0.00262 -0.00024 -0.04618 -0.04649 -0.05967 D17 2.99863 0.00031 0.00000 0.02468 0.02427 3.02290 D18 -0.18188 -0.00076 0.00126 -0.02563 -0.02322 -0.20510 D19 -0.20215 0.00029 0.00205 0.00431 0.00554 -0.19661 D20 2.90053 -0.00078 0.00331 -0.04600 -0.04195 2.85858 D21 -0.00139 0.00024 0.00020 -0.00177 -0.00166 -0.00305 D22 3.13695 0.00002 0.00018 -0.00415 -0.00384 3.13311 D23 -3.09488 0.00159 -0.00109 0.04598 0.04419 -3.05069 D24 0.04346 0.00137 -0.00110 0.04360 0.04201 0.08546 D25 -0.00981 0.00043 -0.00036 0.03069 0.03104 0.02122 D26 2.23177 0.00153 -0.00272 0.04524 0.04296 2.27473 D27 -2.12157 -0.00219 -0.00067 -0.00086 -0.00066 -2.12223 D28 3.08297 -0.00110 0.00095 -0.01863 -0.01716 3.06581 D29 -0.95863 0.00000 -0.00141 -0.00408 -0.00523 -0.96386 D30 0.97121 -0.00372 0.00064 -0.05018 -0.04885 0.92236 D31 0.01507 0.00037 -0.00044 0.01203 0.01159 0.02666 D32 -3.13633 0.00023 -0.00021 0.00771 0.00760 -3.12873 D33 -3.12326 0.00059 -0.00043 0.01440 0.01375 -3.10951 D34 0.00853 0.00044 -0.00020 0.01009 0.00976 0.01829 D35 2.67819 -0.00083 0.00015 -0.01329 -0.01012 2.66807 D36 -0.63105 -0.00708 0.00466 -0.10035 -0.09516 -0.72622 D37 0.46563 0.00307 -0.00443 0.06529 0.06190 0.52754 D38 3.13393 -0.00057 0.00406 -0.08237 -0.07995 3.05399 D39 -2.74003 0.00151 0.00069 0.00278 0.00461 -2.73542 D40 1.35370 -0.00064 0.00229 -0.01434 -0.01094 1.34275 D41 -0.64292 -0.00082 0.00042 -0.00923 -0.00781 -0.65073 D42 0.56528 0.00552 -0.00384 0.08305 0.07931 0.64459 D43 -1.62418 0.00336 -0.00225 0.06593 0.06376 -1.56042 D44 2.66239 0.00319 -0.00411 0.07105 0.06689 2.72928 Item Value Threshold Converged? Maximum Force 0.046424 0.000450 NO RMS Force 0.007642 0.000300 NO Maximum Displacement 0.166366 0.001800 NO RMS Displacement 0.051426 0.001200 NO Predicted change in Energy=-9.239721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.517782 9.906204 1.055671 2 6 0 -8.570980 9.112247 -0.056137 3 6 0 -7.490839 8.202725 -0.432042 4 6 0 -6.390944 8.163401 0.491310 5 6 0 -6.370554 8.983143 1.640596 6 6 0 -7.396439 9.858396 1.929661 7 1 0 -9.333003 10.588872 1.288569 8 1 0 -9.431862 9.157904 -0.717586 9 1 0 -5.523497 8.920055 2.321934 10 1 0 -7.368574 10.491054 2.804705 11 8 0 -4.365060 4.965361 -0.404917 12 8 0 -5.516575 6.114328 -2.173105 13 16 0 -5.179587 6.073434 -0.829136 14 6 0 -7.647423 7.426453 -1.550261 15 1 0 -7.096687 7.076169 -2.367808 16 1 0 -8.646088 7.349520 -2.035463 17 6 0 -5.248535 7.184077 0.402717 18 1 0 -4.300754 7.798018 0.481252 19 1 0 -5.293935 6.645459 1.408831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367229 0.000000 3 C 2.483897 1.461246 0.000000 4 C 2.807011 2.439788 1.436626 0.000000 5 C 2.409309 2.781626 2.481919 1.411826 0.000000 6 C 1.422517 2.424805 2.885793 2.439853 1.379154 7 H 1.088513 2.137600 3.470990 3.895413 3.387978 8 H 2.130712 1.086608 2.182080 3.420182 3.868225 9 H 3.397301 3.870311 3.459679 2.162446 1.088901 10 H 2.172981 3.395777 3.965846 3.424256 2.150579 11 O 6.617427 5.916762 4.500194 3.890358 4.934440 12 O 5.814686 4.774774 3.360122 3.473086 4.848061 13 S 5.420902 4.618816 3.167562 2.752985 3.998048 14 C 3.701023 2.434597 1.370230 2.507956 3.772962 15 H 4.663563 3.415110 2.274131 3.139220 4.497902 16 H 4.013504 2.651525 2.152561 3.483197 4.621709 17 C 4.303988 3.868725 2.600461 1.507324 2.455181 18 H 4.749499 4.500091 3.342834 2.121910 2.651919 19 H 4.598953 4.355479 3.261944 2.085527 2.584104 6 7 8 9 10 6 C 0.000000 7 H 2.166766 0.000000 8 H 3.411972 2.466191 0.000000 9 H 2.131261 4.285455 4.956870 0.000000 10 H 1.080155 2.483388 4.294296 2.470914 0.000000 11 O 6.211384 7.692348 6.583893 4.941385 7.060882 12 O 5.863840 6.824211 5.168304 5.298823 6.882167 13 S 5.181827 6.490356 5.254354 4.260371 6.124691 14 C 4.252904 4.571764 2.622116 4.662166 5.332472 15 H 5.128243 5.541596 3.536933 5.279064 6.204051 16 H 4.855749 4.691955 2.371602 5.586060 5.910035 17 C 3.754602 5.390756 4.759338 2.602425 4.604369 18 H 3.990779 5.810694 5.441946 2.478342 4.697063 19 H 3.874887 5.646152 5.287387 2.461756 4.587068 11 12 13 14 15 11 O 0.000000 12 O 2.402624 0.000000 13 S 1.439181 1.386176 0.000000 14 C 4.259424 2.578783 2.905322 0.000000 15 H 3.971176 1.860054 2.654856 1.046132 0.000000 16 H 5.164310 3.367268 3.885904 1.112956 1.608048 17 C 2.521011 2.801976 1.660043 3.102827 3.332134 18 H 2.968732 3.370259 2.337446 3.932595 4.056532 19 H 2.641064 3.627938 2.312744 3.860710 4.206950 16 17 18 19 16 H 0.000000 17 C 4.185148 0.000000 18 H 5.041522 1.131980 0.000000 19 H 4.857550 1.142119 1.781910 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 -3.333346 0.263774 -0.120304 2 6 0 -2.346616 1.209186 -0.163621 3 6 0 -0.930355 0.883098 -0.011596 4 6 0 -0.649102 -0.518774 0.128204 5 6 0 -1.687807 -1.474659 0.153227 6 6 0 -3.014378 -1.112140 0.049031 7 1 0 -4.379423 0.549980 -0.213425 8 1 0 -2.601773 2.257576 -0.292035 9 1 0 -1.435596 -2.529277 0.252605 10 1 0 -3.804497 -1.847967 0.080725 11 8 0 3.167707 -0.906283 -0.517314 12 8 0 2.384460 1.136029 0.476712 13 16 0 2.072349 -0.125455 -0.005708 14 6 0 -0.011995 1.896453 -0.096768 15 1 0 0.874926 2.216161 0.356609 16 1 0 -0.325008 2.897492 -0.469079 17 6 0 0.739347 -1.105487 0.129898 18 1 0 0.794016 -1.782325 1.035591 19 1 0 0.707950 -1.841032 -0.743271 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3975167 0.6246817 0.5068802 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.0194410399 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000679 -0.001193 -0.000431 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.772126767405E-01 A.U. after 18 cycles NFock= 17 Conv=0.82D-08 -V/T= 1.0022 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 0.000404357 -0.000929710 -0.001075793 2 6 0.001400607 -0.002299469 0.000450031 3 6 0.003230519 -0.000096560 0.003255749 4 6 -0.003296367 -0.003681829 -0.009469531 5 6 -0.002811859 0.002019127 0.002448851 6 6 0.001141306 -0.002661328 -0.001430189 7 1 -0.000100583 0.000212795 0.000219855 8 1 0.000294528 -0.000748497 -0.000639796 9 1 0.000437221 0.000476341 0.000119428 10 1 0.000102356 0.000842813 0.000356017 11 8 -0.009717524 0.013801355 0.000488272 12 8 0.009675638 0.005903411 -0.013895370 13 16 -0.002372537 -0.035480429 0.000926021 14 6 -0.022531091 0.003007949 -0.005684376 15 1 0.011600195 0.001542162 0.000265534 16 1 0.007280742 0.001915267 0.013002679 17 6 0.004715088 0.016538806 0.014308333 18 1 -0.002502775 -0.002168633 -0.001827314 19 1 0.003050179 0.001806429 -0.001818401 ------------------------------------------------------------------- Cartesian Forces: Max 0.035480429 RMS 0.007824963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015981977 RMS 0.003813923 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= -1.10D-02 DEPred=-9.24D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 2.4000D+00 1.1663D+00 Trust test= 1.19D+00 RLast= 3.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.01273 0.01718 0.01794 0.01828 Eigenvalues --- 0.01994 0.02020 0.02029 0.02128 0.02159 Eigenvalues --- 0.02204 0.02290 0.03581 0.05581 0.05839 Eigenvalues --- 0.06501 0.07960 0.08467 0.11754 0.13115 Eigenvalues --- 0.14370 0.15987 0.15999 0.16000 0.16041 Eigenvalues --- 0.19076 0.21855 0.21994 0.22666 0.24170 Eigenvalues --- 0.24759 0.31242 0.33654 0.33663 0.33685 Eigenvalues --- 0.33725 0.35441 0.37196 0.37248 0.38906 Eigenvalues --- 0.39716 0.40846 0.41386 0.42108 0.43403 Eigenvalues --- 0.48435 0.49759 0.78232 0.95881 0.98968 Eigenvalues --- 1.09235 RFO step: Lambda=-1.03729186D-02 EMin= 6.06893401D-03 Quartic linear search produced a step of 0.68852. Iteration 1 RMS(Cart)= 0.07257004 RMS(Int)= 0.00970299 Iteration 2 RMS(Cart)= 0.01150288 RMS(Int)= 0.00402759 Iteration 3 RMS(Cart)= 0.00019727 RMS(Int)= 0.00402252 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00402252 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00402252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58369 -0.00184 0.00075 -0.00567 -0.00495 2.57874 R2 2.68817 -0.00094 0.00025 -0.00277 -0.00209 2.68608 R3 2.05699 0.00026 0.00068 0.00029 0.00097 2.05796 R4 2.76136 -0.00395 0.02823 -0.01566 0.01215 2.77351 R5 2.05339 0.00012 0.00320 -0.00076 0.00244 2.05584 R6 2.71483 -0.00745 0.00809 -0.02701 -0.01744 2.69739 R7 2.58936 -0.00586 0.05348 -0.02813 0.02518 2.61454 R8 2.66796 0.00232 0.00743 0.00620 0.01365 2.68162 R9 2.84843 -0.00274 0.00086 -0.00077 0.00210 2.85052 R10 2.60622 -0.00250 -0.00012 -0.00603 -0.00567 2.60055 R11 2.05773 0.00039 0.00069 0.00080 0.00149 2.05921 R12 2.04120 0.00078 -0.00115 0.00266 0.00151 2.04271 R13 2.71966 -0.01598 -0.02428 -0.01634 -0.04063 2.67903 R14 2.61949 0.00935 0.00854 0.01016 0.01993 2.63943 R15 4.87319 0.00518 0.11211 0.07524 0.18437 5.05756 R16 3.13703 0.01551 0.00992 0.02585 0.03620 3.17323 R17 1.97690 0.00538 0.01816 0.01594 0.03410 2.01100 R18 2.10318 -0.01233 -0.02227 -0.03917 -0.06144 2.04175 R19 2.13913 -0.00340 -0.00959 -0.00831 -0.01790 2.12124 R20 2.15829 -0.00258 -0.01144 -0.00627 -0.01771 2.14058 A1 2.10688 -0.00082 -0.00123 -0.00470 -0.00601 2.10087 A2 2.10487 0.00061 0.00336 0.00372 0.00712 2.11198 A3 2.07144 0.00021 -0.00213 0.00098 -0.00111 2.07033 A4 2.14347 0.00023 0.00091 -0.00001 -0.00002 2.14345 A5 2.09605 0.00091 -0.00338 0.00927 0.00628 2.10233 A6 2.04339 -0.00116 0.00232 -0.00947 -0.00681 2.03657 A7 2.00163 0.00207 -0.00511 0.01081 0.00705 2.00868 A8 2.06927 -0.00421 0.00834 -0.01169 -0.00041 2.06886 A9 2.20993 0.00216 -0.00391 0.00011 -0.00850 2.20142 A10 2.11574 -0.00106 -0.00310 -0.00694 -0.01138 2.10436 A11 2.16551 0.00147 0.01514 0.00309 0.01388 2.17939 A12 1.99779 -0.00053 -0.01417 -0.00093 -0.01352 1.98427 A13 2.12746 -0.00020 0.00488 0.00044 0.00524 2.13271 A14 2.07939 0.00033 0.00087 0.00146 0.00237 2.08176 A15 2.07632 -0.00013 -0.00575 -0.00189 -0.00760 2.06871 A16 2.07022 -0.00025 0.00321 -0.00055 0.00312 2.07334 A17 2.09252 -0.00002 -0.00277 -0.00086 -0.00386 2.08866 A18 2.12036 0.00027 -0.00047 0.00140 0.00069 2.12106 A19 1.55251 -0.00366 -0.00832 -0.03423 -0.05510 1.49741 A20 2.03319 0.00909 0.03267 0.02513 0.05327 2.08646 A21 1.89641 -0.00495 -0.02165 0.00673 -0.01553 1.88088 A22 2.33178 -0.00502 -0.01937 -0.05056 -0.07770 2.25407 A23 1.97245 0.00214 -0.03063 -0.01028 -0.03892 1.93352 A24 2.09149 -0.00495 0.04071 0.02336 0.07255 2.16404 A25 0.65323 -0.00482 -0.01537 -0.03538 -0.03718 0.61605 A26 1.67955 0.00861 0.03952 0.09546 0.13315 1.81270 A27 2.10572 -0.00167 0.00610 -0.00255 -0.00160 2.10412 A28 1.85263 0.00329 0.00359 0.02894 0.03543 1.88807 A29 1.79722 -0.00048 -0.03008 -0.00001 -0.02971 1.76751 A30 1.96013 -0.00084 -0.00030 -0.01364 -0.01392 1.94620 A31 1.91753 0.00051 0.03241 -0.00485 0.03035 1.94788 A32 1.80076 -0.00069 -0.01770 -0.00790 -0.02584 1.77492 A33 3.77104 0.00366 0.08023 0.11882 0.20570 3.97674 A34 2.33278 0.00379 0.02415 0.06007 0.09597 2.42875 A35 2.83178 -0.00077 -0.02713 -0.04558 -0.05324 2.77854 A36 2.59071 -0.00361 -0.10299 -0.19961 -0.29891 2.29179 D1 -0.02480 -0.00008 -0.00633 -0.00870 -0.01490 -0.03970 D2 -3.14017 0.00042 0.00363 0.00119 0.00422 -3.13595 D3 3.11526 -0.00032 -0.00899 -0.00944 -0.01801 3.09725 D4 -0.00011 0.00019 0.00097 0.00045 0.00110 0.00100 D5 -0.01285 -0.00035 -0.00419 -0.00883 -0.01239 -0.02524 D6 -3.14087 -0.00027 -0.00149 -0.00787 -0.00928 3.13304 D7 3.13024 -0.00011 -0.00157 -0.00811 -0.00935 3.12089 D8 0.00222 -0.00004 0.00112 -0.00714 -0.00624 -0.00402 D9 0.04590 0.00066 0.01237 0.02200 0.03362 0.07952 D10 3.11868 0.00104 0.00095 0.01073 0.00987 3.12855 D11 -3.12117 0.00020 0.00266 0.01264 0.01536 -3.10581 D12 -0.04839 0.00058 -0.00876 0.00137 -0.00840 -0.05679 D13 -0.03171 -0.00072 -0.00850 -0.01826 -0.02558 -0.05729 D14 3.00661 -0.00231 -0.04408 -0.07765 -0.12058 2.88603 D15 -3.09799 -0.00085 0.00357 -0.00544 -0.00018 -3.09817 D16 -0.05967 -0.00243 -0.03201 -0.06482 -0.09518 -0.15485 D17 3.02290 -0.00094 0.01671 0.01532 0.02902 3.05193 D18 -0.20510 -0.00080 -0.01599 -0.04566 -0.05306 -0.25815 D19 -0.19661 -0.00056 0.00381 0.00293 0.00311 -0.19350 D20 2.85858 -0.00042 -0.02889 -0.05804 -0.07897 2.77961 D21 -0.00305 0.00030 -0.00114 0.00193 0.00021 -0.00284 D22 3.13311 0.00013 -0.00264 0.00549 0.00306 3.13617 D23 -3.05069 0.00162 0.03042 0.05568 0.08367 -2.96702 D24 0.08546 0.00146 0.02892 0.05925 0.08653 0.17199 D25 0.02122 -0.00020 0.02137 0.03379 0.05728 0.07851 D26 2.27473 0.00044 0.02958 0.04085 0.07169 2.34642 D27 -2.12223 0.00062 -0.00045 0.04195 0.04318 -2.07905 D28 3.06581 -0.00173 -0.01181 -0.02233 -0.03199 3.03382 D29 -0.96386 -0.00108 -0.00360 -0.01528 -0.01758 -0.98145 D30 0.92236 -0.00091 -0.03364 -0.01418 -0.04610 0.87626 D31 0.02666 0.00024 0.00798 0.01222 0.01999 0.04665 D32 -3.12873 0.00016 0.00523 0.01122 0.01678 -3.11195 D33 -3.10951 0.00040 0.00947 0.00865 0.01713 -3.09238 D34 0.01829 0.00032 0.00672 0.00765 0.01392 0.03221 D35 2.66807 0.00074 -0.00697 -0.02585 -0.02318 2.64489 D36 -0.72622 -0.00457 -0.06552 -0.12959 -0.18893 -0.91515 D37 0.52754 0.00507 0.04262 0.09618 0.14455 0.67208 D38 3.05399 -0.00066 -0.05504 -0.09811 -0.15628 2.89771 D39 -2.73542 0.00254 0.00317 0.02275 0.02988 -2.70554 D40 1.34275 0.00006 -0.00753 -0.00405 -0.00730 1.33546 D41 -0.65073 0.00108 -0.00538 0.01653 0.01429 -0.63644 D42 0.64459 0.00603 0.05461 0.11789 0.17177 0.81636 D43 -1.56042 0.00355 0.04390 0.09110 0.13459 -1.42583 D44 2.72928 0.00457 0.04605 0.11168 0.15618 2.88546 Item Value Threshold Converged? Maximum Force 0.015982 0.000450 NO RMS Force 0.003814 0.000300 NO Maximum Displacement 0.326095 0.001800 NO RMS Displacement 0.078245 0.001200 NO Predicted change in Energy=-7.378253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.536614 9.882567 1.086987 2 6 0 -8.603127 9.088381 -0.020718 3 6 0 -7.495526 8.225582 -0.448358 4 6 0 -6.374643 8.197114 0.434972 5 6 0 -6.347308 9.016861 1.592977 6 6 0 -7.380605 9.867205 1.913923 7 1 0 -9.360714 10.542273 1.354616 8 1 0 -9.485084 9.102927 -0.657483 9 1 0 -5.483211 8.974563 2.255524 10 1 0 -7.336731 10.506786 2.784253 11 8 0 -4.501016 4.898693 -0.330399 12 8 0 -5.393612 6.171805 -2.200143 13 16 0 -5.225394 6.013495 -0.822652 14 6 0 -7.664334 7.444251 -1.577629 15 1 0 -6.962969 7.248731 -2.353726 16 1 0 -8.621620 7.247141 -2.038186 17 6 0 -5.267578 7.173483 0.390754 18 1 0 -4.287465 7.713667 0.477986 19 1 0 -5.361571 6.701293 1.416093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364612 0.000000 3 C 2.487318 1.467678 0.000000 4 C 2.817800 2.442980 1.427397 0.000000 5 C 2.408015 2.774499 2.472160 1.419051 0.000000 6 C 1.421413 2.417429 2.878976 2.447133 1.376152 7 H 1.089026 2.139926 3.478031 3.906678 3.385900 8 H 2.133216 1.087901 2.184447 3.418889 3.862333 9 H 3.393113 3.863691 3.452732 2.171056 1.089688 10 H 2.170272 3.388731 3.959657 3.432101 2.148947 11 O 6.567651 5.871687 4.477633 3.869865 4.905862 12 O 5.869706 4.853586 3.421227 3.465275 4.836490 13 S 5.438807 4.637576 3.191697 2.769583 4.014245 14 C 3.715702 2.451218 1.383556 2.506127 3.776295 15 H 4.609985 3.393724 2.206419 3.003731 4.368271 16 H 4.088937 2.731426 2.180135 3.473884 4.635704 17 C 4.302380 3.868079 2.602840 1.508433 2.451367 18 H 4.809395 4.556697 3.378140 2.142868 2.680387 19 H 4.506631 4.274378 3.217670 2.055820 2.522860 6 7 8 9 10 6 C 0.000000 7 H 2.165496 0.000000 8 H 3.409557 2.477040 0.000000 9 H 2.124524 4.278362 4.951472 0.000000 10 H 1.080955 2.478232 4.293226 2.462275 0.000000 11 O 6.165641 7.635833 6.528668 4.925893 7.013776 12 O 5.876195 6.890225 5.264164 5.264642 6.885636 13 S 5.194696 6.507780 5.264678 4.278968 6.136545 14 C 4.259360 4.590589 2.629259 4.668213 5.339706 15 H 5.024306 5.508938 3.560386 5.139394 6.095363 16 H 4.901430 4.786989 2.468978 5.591918 5.960885 17 C 3.747141 5.388092 4.754883 2.601490 4.595774 18 H 4.033257 5.874296 5.498598 2.485822 4.734808 19 H 3.787788 5.545274 5.202973 2.426356 4.500545 11 12 13 14 15 11 O 0.000000 12 O 2.431766 0.000000 13 S 1.417681 1.396725 0.000000 14 C 4.247591 2.676345 2.926685 0.000000 15 H 3.959513 1.909513 2.624722 1.064175 0.000000 16 H 5.040944 3.406261 3.812317 1.080445 1.688399 17 C 2.506462 2.780646 1.679199 3.113245 3.226792 18 H 2.936524 3.282267 2.337083 3.962498 3.923402 19 H 2.653329 3.654934 2.345973 3.849296 4.132276 16 17 18 19 16 H 0.000000 17 C 4.141833 0.000000 18 H 5.033257 1.122510 0.000000 19 H 4.780995 1.132748 1.748900 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 -3.337240 0.251789 -0.175651 2 6 0 -2.356464 1.199088 -0.229204 3 6 0 -0.940712 0.892260 0.006552 4 6 0 -0.644816 -0.491053 0.197219 5 6 0 -1.685902 -1.455008 0.222426 6 6 0 -3.009182 -1.109209 0.070274 7 1 0 -4.383683 0.519170 -0.315083 8 1 0 -2.606505 2.241943 -0.412131 9 1 0 -1.435641 -2.506039 0.364280 10 1 0 -3.795851 -1.849016 0.118254 11 8 0 3.112407 -0.899382 -0.634885 12 8 0 2.421288 1.068522 0.615391 13 16 0 2.087812 -0.113636 -0.049542 14 6 0 -0.017717 1.918838 -0.085351 15 1 0 0.821162 2.107937 0.541538 16 1 0 -0.224183 2.878032 -0.537767 17 6 0 0.737238 -1.092917 0.141946 18 1 0 0.852444 -1.786416 1.017056 19 1 0 0.626472 -1.823272 -0.716792 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3742846 0.6201798 0.5091103 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 333.8061432197 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002391 -0.001122 0.001187 Ang= -0.33 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) = 0.673321479556E-01 A.U. after 18 cycles NFock= 17 Conv=0.63D-08 -V/T= 1.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209962 0.001008983 0.000171482 2 6 0.005977319 -0.006635594 -0.006581602 3 6 -0.008730733 0.000718260 0.004596272 4 6 -0.002203857 -0.004839332 -0.004107879 5 6 -0.000099850 0.001405679 0.001137688 6 6 0.000460701 -0.001719663 -0.000996360 7 1 -0.000318678 -0.000279638 -0.000002353 8 1 0.000392922 -0.000961767 -0.000146572 9 1 0.000722933 0.000012909 -0.000695666 10 1 0.000254699 0.000947574 0.000843601 11 8 0.000668795 -0.006227180 0.003742153 12 8 0.011410505 0.004104182 -0.008778041 13 16 -0.020849650 -0.010783730 -0.007741118 14 6 0.006211454 0.000349212 -0.000524622 15 1 0.002801090 0.002011112 0.000866695 16 1 -0.000659443 0.001691043 0.008532423 17 6 0.000891088 0.022520601 0.013118833 18 1 -0.000507691 0.000698071 -0.003282767 19 1 0.003788358 -0.004020724 -0.000152168 ------------------------------------------------------------------- Cartesian Forces: Max 0.022520601 RMS 0.005948161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017008728 RMS 0.003447996 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= -9.88D-03 DEPred=-7.38D-03 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.72D-01 DXNew= 2.4000D+00 2.0160D+00 Trust test= 1.34D+00 RLast= 6.72D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00808 0.00876 0.01546 0.01800 0.01879 Eigenvalues --- 0.01906 0.02023 0.02032 0.02131 0.02161 Eigenvalues --- 0.02206 0.02294 0.02971 0.05650 0.06037 Eigenvalues --- 0.06915 0.08036 0.08465 0.12361 0.13249 Eigenvalues --- 0.14832 0.15996 0.15998 0.16013 0.16052 Eigenvalues --- 0.18132 0.21451 0.21981 0.22638 0.24217 Eigenvalues --- 0.24974 0.30561 0.33654 0.33664 0.33686 Eigenvalues --- 0.33711 0.35553 0.37196 0.37259 0.38979 Eigenvalues --- 0.39946 0.40840 0.41693 0.42227 0.43321 Eigenvalues --- 0.48421 0.49957 0.77989 0.92380 0.99694 Eigenvalues --- 1.13579 RFO step: Lambda=-9.40271545D-03 EMin= 8.08044449D-03 Quartic linear search produced a step of 0.82942. Iteration 1 RMS(Cart)= 0.09689200 RMS(Int)= 0.02528110 Iteration 2 RMS(Cart)= 0.03197877 RMS(Int)= 0.00845132 Iteration 3 RMS(Cart)= 0.00124228 RMS(Int)= 0.00838447 Iteration 4 RMS(Cart)= 0.00002792 RMS(Int)= 0.00838445 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00838445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57874 0.00107 -0.00410 0.00518 0.00124 2.57999 R2 2.68608 0.00114 -0.00173 0.00602 0.00550 2.69158 R3 2.05796 0.00007 0.00080 0.00065 0.00145 2.05941 R4 2.77351 -0.01093 0.01008 -0.01773 -0.00858 2.76492 R5 2.05584 -0.00025 0.00203 0.00112 0.00315 2.05899 R6 2.69739 -0.00640 -0.01447 -0.01644 -0.02544 2.67195 R7 2.61454 -0.00892 0.02089 0.01631 0.03935 2.65389 R8 2.68162 0.00013 0.01133 0.00369 0.01484 2.69646 R9 2.85052 -0.00516 0.00174 -0.01437 -0.00883 2.84170 R10 2.60055 -0.00046 -0.00471 0.00123 -0.00237 2.59818 R11 2.05921 0.00015 0.00123 0.00082 0.00205 2.06126 R12 2.04271 0.00125 0.00125 0.00474 0.00600 2.04870 R13 2.67903 0.00654 -0.03370 0.00488 -0.02882 2.65021 R14 2.63943 0.00490 0.01653 0.01189 0.03101 2.67044 R15 5.05756 -0.00191 0.15292 -0.01615 0.13007 5.18763 R16 3.17323 0.01701 0.03002 0.03051 0.05842 3.23165 R17 2.01100 0.00084 0.02828 0.01151 0.03979 2.05079 R18 2.04175 -0.00336 -0.05096 -0.01736 -0.06832 1.97342 R19 2.12124 -0.00036 -0.01484 -0.00430 -0.01914 2.10209 R20 2.14058 0.00122 -0.01469 0.00229 -0.01239 2.12819 A1 2.10087 -0.00072 -0.00499 -0.00192 -0.00669 2.09417 A2 2.11198 0.00010 0.00590 0.00005 0.00585 2.11784 A3 2.07033 0.00062 -0.00092 0.00187 0.00084 2.07116 A4 2.14345 -0.00052 -0.00001 -0.00794 -0.00979 2.13366 A5 2.10233 0.00116 0.00521 0.00843 0.01454 2.11687 A6 2.03657 -0.00064 -0.00565 -0.00046 -0.00532 2.03125 A7 2.00868 0.00364 0.00584 0.01448 0.02274 2.03142 A8 2.06886 -0.00476 -0.00034 0.00351 0.00965 2.07851 A9 2.20142 0.00118 -0.00705 -0.01626 -0.03257 2.16885 A10 2.10436 0.00019 -0.00944 -0.00045 -0.01248 2.09188 A11 2.17939 -0.00230 0.01151 -0.02090 -0.01992 2.15947 A12 1.98427 0.00194 -0.01121 0.01703 0.01198 1.99625 A13 2.13271 -0.00186 0.00435 -0.00851 -0.00462 2.12809 A14 2.08176 0.00020 0.00196 -0.00112 0.00107 2.08283 A15 2.06871 0.00166 -0.00631 0.00964 0.00355 2.07226 A16 2.07334 -0.00076 0.00259 0.00343 0.00723 2.08057 A17 2.08866 0.00046 -0.00320 -0.00157 -0.00537 2.08329 A18 2.12106 0.00030 0.00058 -0.00185 -0.00187 2.11918 A19 1.49741 -0.00793 -0.04570 -0.07399 -0.15508 1.34233 A20 2.08646 0.00046 0.04418 0.01004 0.03749 2.12395 A21 1.88088 -0.00060 -0.01288 -0.00733 -0.02063 1.86026 A22 2.25407 -0.00122 -0.06445 -0.03700 -0.11995 2.13412 A23 1.93352 0.00620 -0.03228 0.01384 -0.02081 1.91271 A24 2.16404 -0.00805 0.06017 -0.04317 0.03156 2.19559 A25 0.61605 -0.00179 -0.03083 0.01787 0.00651 0.62256 A26 1.81270 0.00489 0.11043 0.05137 0.16026 1.97296 A27 2.10412 -0.00170 -0.00133 -0.01699 -0.03896 2.06516 A28 1.88807 0.00331 0.02939 0.03511 0.07354 1.96160 A29 1.76751 0.00201 -0.02465 0.01556 -0.00450 1.76301 A30 1.94620 -0.00092 -0.01155 -0.00962 -0.01714 1.92907 A31 1.94788 -0.00277 0.02517 -0.02536 0.00743 1.95531 A32 1.77492 0.00065 -0.02143 0.00682 -0.01618 1.75874 A33 3.97674 -0.00316 0.17061 0.00820 0.19182 4.16855 A34 2.42875 0.00310 0.07960 0.06925 0.16677 2.59552 A35 2.77854 -0.00079 -0.04416 0.01788 0.00404 2.78258 A36 2.29179 -0.00307 -0.24793 -0.06609 -0.30202 1.98977 D1 -0.03970 0.00011 -0.01236 0.00168 -0.01054 -0.05024 D2 -3.13595 0.00031 0.00350 0.00088 0.00322 -3.13273 D3 3.09725 0.00001 -0.01494 0.00293 -0.01123 3.08602 D4 0.00100 0.00020 0.00092 0.00212 0.00253 0.00353 D5 -0.02524 -0.00031 -0.01028 -0.00871 -0.01777 -0.04301 D6 3.13304 -0.00027 -0.00769 -0.00939 -0.01672 3.11632 D7 3.12089 -0.00021 -0.00776 -0.00992 -0.01712 3.10377 D8 -0.00402 -0.00017 -0.00518 -0.01060 -0.01606 -0.02008 D9 0.07952 0.00043 0.02789 0.01141 0.03795 0.11748 D10 3.12855 0.00127 0.00819 0.02943 0.03413 -3.12051 D11 -3.10581 0.00028 0.01274 0.01241 0.02532 -3.08049 D12 -0.05679 0.00112 -0.00696 0.03043 0.02149 -0.03529 D13 -0.05729 -0.00063 -0.02122 -0.01725 -0.03598 -0.09327 D14 2.88603 -0.00150 -0.10001 -0.04324 -0.13739 2.74864 D15 -3.09817 -0.00120 -0.00015 -0.03827 -0.03475 -3.13292 D16 -0.15485 -0.00206 -0.07895 -0.06426 -0.13616 -0.29101 D17 3.05193 -0.00169 0.02407 -0.02421 -0.00040 3.05153 D18 -0.25815 -0.00194 -0.04401 -0.09079 -0.12111 -0.37927 D19 -0.19350 -0.00066 0.00258 -0.00203 -0.00107 -0.19457 D20 2.77961 -0.00091 -0.06550 -0.06861 -0.12179 2.65782 D21 -0.00284 0.00026 0.00017 0.01049 0.00857 0.00572 D22 3.13617 0.00015 0.00254 0.01355 0.01543 -3.13159 D23 -2.96702 0.00147 0.06940 0.03764 0.10409 -2.86293 D24 0.17199 0.00136 0.07177 0.04069 0.11095 0.28294 D25 0.07851 -0.00032 0.04751 0.02896 0.08127 0.15977 D26 2.34642 0.00020 0.05946 0.03570 0.09556 2.44199 D27 -2.07905 0.00273 0.03581 0.06012 0.09875 -1.98030 D28 3.03382 -0.00127 -0.02654 0.00312 -0.01739 3.01643 D29 -0.98145 -0.00075 -0.01459 0.00986 -0.00309 -0.98454 D30 0.87626 0.00178 -0.03823 0.03428 0.00009 0.87635 D31 0.04665 0.00006 0.01658 0.00267 0.01915 0.06580 D32 -3.11195 0.00001 0.01392 0.00337 0.01804 -3.09390 D33 -3.09238 0.00016 0.01421 -0.00035 0.01234 -3.08004 D34 0.03221 0.00012 0.01154 0.00035 0.01123 0.04343 D35 2.64489 0.00010 -0.01923 -0.04360 -0.04156 2.60332 D36 -0.91515 -0.00444 -0.15670 -0.15550 -0.28840 -1.20355 D37 0.67208 0.00448 0.11989 0.10588 0.22701 0.89910 D38 2.89771 0.00076 -0.12962 0.07015 -0.06017 2.83754 D39 -2.70554 0.00384 0.02479 0.05606 0.09032 -2.61521 D40 1.33546 0.00146 -0.00605 0.02967 0.03568 1.37114 D41 -0.63644 0.00286 0.01186 0.04214 0.06128 -0.57516 D42 0.81636 0.00773 0.14247 0.15344 0.29002 1.10638 D43 -1.42583 0.00536 0.11163 0.12705 0.23538 -1.19046 D44 2.88546 0.00676 0.12954 0.13952 0.26097 -3.13675 Item Value Threshold Converged? Maximum Force 0.017009 0.000450 NO RMS Force 0.003448 0.000300 NO Maximum Displacement 0.601777 0.001800 NO RMS Displacement 0.119735 0.001200 NO Predicted change in Energy=-8.190985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.560837 9.843758 1.113905 2 6 0 -8.628957 9.029762 0.019951 3 6 0 -7.485712 8.239619 -0.437683 4 6 0 -6.343520 8.245722 0.395729 5 6 0 -6.309784 9.086016 1.548478 6 6 0 -7.366235 9.897932 1.887657 7 1 0 -9.405352 10.464779 1.411860 8 1 0 -9.529188 8.977990 -0.591655 9 1 0 -5.420649 9.091067 2.180299 10 1 0 -7.315016 10.565387 2.740426 11 8 0 -4.819463 4.813347 -0.315616 12 8 0 -5.198633 6.320619 -2.221007 13 16 0 -5.356817 5.990616 -0.856080 14 6 0 -7.621944 7.443621 -1.586642 15 1 0 -6.810873 7.445976 -2.307672 16 1 0 -8.522134 7.095230 -1.985172 17 6 0 -5.293823 7.169045 0.381589 18 1 0 -4.264407 7.579578 0.477271 19 1 0 -5.435777 6.716758 1.403150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365270 0.000000 3 C 2.477212 1.463135 0.000000 4 C 2.825949 2.445230 1.413935 0.000000 5 C 2.414593 2.778150 2.458460 1.426907 0.000000 6 C 1.424324 2.415887 2.858580 2.449815 1.374896 7 H 1.089794 2.144638 3.472343 3.915553 3.391488 8 H 2.143874 1.089568 2.178232 3.414619 3.867350 9 H 3.400664 3.868346 3.441406 2.179677 1.090773 10 H 2.172185 3.389036 3.941916 3.438350 2.149364 11 O 6.430120 5.692365 4.343171 3.822298 4.894038 12 O 5.902420 4.912074 3.477576 3.444429 4.805319 13 S 5.384541 4.550905 3.124942 2.761541 4.033800 14 C 3.732978 2.472056 1.404379 2.491491 3.774678 15 H 4.529781 3.351364 2.140593 2.857689 4.220274 16 H 4.142485 2.788252 2.185983 3.426175 4.620000 17 C 4.285295 3.836166 2.573269 1.503761 2.463450 18 H 4.898074 4.621848 3.413151 2.184745 2.756884 19 H 4.430326 4.178472 3.148016 2.043680 2.529505 6 7 8 9 10 6 C 0.000000 7 H 2.169262 0.000000 8 H 3.416380 2.497989 0.000000 9 H 2.126493 4.284325 4.957480 0.000000 10 H 1.084128 2.478853 4.304085 2.464951 0.000000 11 O 6.098645 7.480190 6.293010 4.988979 6.975180 12 O 5.863172 6.933129 5.335740 5.205398 6.863887 13 S 5.180055 6.446109 5.138385 4.340100 6.139863 14 C 4.261429 4.615079 2.642322 4.663649 5.344449 15 H 4.890941 5.447882 3.561042 4.978045 5.955516 16 H 4.918338 4.865569 2.549673 5.563607 5.985849 17 C 3.742988 5.369171 4.707208 2.635453 4.602659 18 H 4.121322 5.968849 5.551224 2.553782 4.831474 19 H 3.752504 5.459420 5.084136 2.498306 4.486846 11 12 13 14 15 11 O 0.000000 12 O 2.458893 0.000000 13 S 1.402432 1.413135 0.000000 14 C 4.048179 2.745176 2.788502 0.000000 15 H 3.855482 1.968059 2.517831 1.085231 0.000000 16 H 4.658775 3.420716 3.537549 1.044292 1.776357 17 C 2.502084 2.739050 1.710113 3.060960 3.100042 18 H 2.930664 3.120651 2.344352 3.943511 3.776010 19 H 2.637608 3.653448 2.374371 3.774456 4.024034 16 17 18 19 16 H 0.000000 17 C 4.003624 0.000000 18 H 4.942313 1.112380 0.000000 19 H 4.598866 1.126189 1.724476 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 -3.308493 0.309032 -0.242991 2 6 0 -2.295032 1.221572 -0.307279 3 6 0 -0.911656 0.876432 0.021223 4 6 0 -0.646688 -0.490195 0.268885 5 6 0 -1.722128 -1.427369 0.303466 6 6 0 -3.026395 -1.045520 0.095104 7 1 0 -4.341464 0.594169 -0.441281 8 1 0 -2.487822 2.264752 -0.555806 9 1 0 -1.509123 -2.478071 0.504565 10 1 0 -3.841711 -1.756515 0.166371 11 8 0 2.994057 -0.811691 -0.849855 12 8 0 2.461945 0.868081 0.865190 13 16 0 2.059806 -0.083348 -0.099184 14 6 0 0.074640 1.874123 -0.042908 15 1 0 0.803680 1.922711 0.759504 16 1 0 0.013131 2.759375 -0.593443 17 6 0 0.715715 -1.113397 0.139366 18 1 0 0.925051 -1.846572 0.949319 19 1 0 0.553562 -1.805458 -0.734167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3761247 0.6223671 0.5250640 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.6033722160 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999840 -0.015508 -0.001368 0.008786 Ang= -2.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.532270722279E-01 A.U. after 19 cycles NFock= 18 Conv=0.37D-08 -V/T= 1.0015 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 0.003302454 0.002894991 0.004465492 2 6 0.010260821 -0.008227392 -0.012769094 3 6 -0.016794613 0.002736371 0.007451701 4 6 -0.002198274 -0.004736608 0.005690035 5 6 0.002920842 -0.000007737 -0.002768754 6 6 -0.004332012 -0.000224740 -0.002808699 7 1 -0.000061537 -0.000854603 -0.000138497 8 1 0.000238485 -0.000267882 0.000930968 9 1 0.000342756 -0.000520233 -0.001532992 10 1 0.000130854 0.000310308 0.000568319 11 8 0.004788579 -0.026981598 0.008908385 12 8 0.013497842 0.000332723 -0.004544611 13 16 -0.038434051 0.023255316 -0.020827488 14 6 0.040949752 -0.006240052 0.011776584 15 1 -0.008610087 0.002621770 -0.004079458 16 1 -0.010883432 -0.003101957 -0.000480304 17 6 0.000706744 0.021206536 0.012978822 18 1 0.000464263 0.004492874 -0.003948550 19 1 0.003710615 -0.006688086 0.001128143 ------------------------------------------------------------------- Cartesian Forces: Max 0.040949752 RMS 0.011166766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027917535 RMS 0.005945150 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= -1.41D-02 DEPred=-8.19D-03 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-01 DXNew= 3.3905D+00 2.5996D+00 Trust test= 1.72D+00 RLast= 8.67D-01 DXMaxT set to 2.60D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.77953 0.00053 0.01074 0.01676 0.01893 Eigenvalues --- 0.01947 0.02017 0.02034 0.02126 0.02162 Eigenvalues --- 0.02203 0.02234 0.02362 0.03115 0.05779 Eigenvalues --- 0.06378 0.06922 0.08435 0.09306 0.13209 Eigenvalues --- 0.14563 0.15152 0.15987 0.15998 0.16025 Eigenvalues --- 0.16056 0.17032 0.21945 0.22379 0.22548 Eigenvalues --- 0.24100 0.29079 0.31087 0.33654 0.33667 Eigenvalues --- 0.33685 0.33732 0.37076 0.37204 0.37980 Eigenvalues --- 0.39404 0.40579 0.41247 0.41503 0.43073 Eigenvalues --- 0.48368 0.49691 0.74726 0.90498 0.92801 Eigenvalues --- 1.01060 RFO step: Lambda=-7.82383992D-01 EMin=-7.79528244D-01 I= 1 Eig= -7.80D-01 Dot1= -2.83D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.83D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 8.90D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07707485 RMS(Int)= 0.00613189 Iteration 2 RMS(Cart)= 0.00549258 RMS(Int)= 0.00114105 Iteration 3 RMS(Cart)= 0.00005934 RMS(Int)= 0.00113923 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00113923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57999 0.00381 0.00000 0.03404 0.03393 2.61391 R2 2.69158 -0.00275 0.00000 -0.05537 -0.05569 2.63589 R3 2.05941 -0.00048 0.00000 -0.00811 -0.00811 2.05130 R4 2.76492 -0.01497 0.00000 -0.05512 -0.05492 2.71000 R5 2.05899 -0.00071 0.00000 -0.00698 -0.00698 2.05200 R6 2.67195 -0.00653 0.00000 -0.00452 -0.00492 2.66703 R7 2.65389 -0.00612 0.00000 0.02691 0.02652 2.68041 R8 2.69646 -0.00458 0.00000 -0.06726 -0.06714 2.62932 R9 2.84170 -0.00874 0.00000 -0.05009 -0.05032 2.79138 R10 2.59818 0.00104 0.00000 0.01886 0.01865 2.61683 R11 2.06126 -0.00061 0.00000 -0.01131 -0.01131 2.04995 R12 2.04870 0.00064 0.00000 -0.00993 -0.00993 2.03877 R13 2.65021 0.02792 0.00000 0.19014 0.19014 2.84036 R14 2.67044 0.00403 0.00000 -0.01064 -0.01069 2.65975 R15 5.18763 -0.01245 0.00000 -0.20522 -0.20474 4.98289 R16 3.23165 0.01866 0.00000 0.00726 0.00767 3.23932 R17 2.05079 -0.00372 0.00000 -0.06703 -0.06703 1.98376 R18 1.97342 0.01060 0.00000 0.20231 0.20231 2.17573 R19 2.10209 0.00175 0.00000 0.02910 0.02910 2.13119 R20 2.12819 0.00324 0.00000 0.02732 0.02732 2.15551 A1 2.09417 -0.00016 0.00000 0.01120 0.01095 2.10513 A2 2.11784 -0.00037 0.00000 -0.00875 -0.00863 2.10920 A3 2.07116 0.00054 0.00000 -0.00242 -0.00231 2.06885 A4 2.13366 -0.00108 0.00000 -0.00965 -0.00937 2.12429 A5 2.11687 0.00023 0.00000 -0.01706 -0.01721 2.09965 A6 2.03125 0.00086 0.00000 0.02702 0.02687 2.05812 A7 2.03142 0.00286 0.00000 -0.01375 -0.01377 2.01765 A8 2.07851 -0.00267 0.00000 0.03622 0.03514 2.11365 A9 2.16885 -0.00014 0.00000 -0.02287 -0.02179 2.14705 A10 2.09188 0.00234 0.00000 0.03476 0.03492 2.12679 A11 2.15947 -0.00827 0.00000 -0.09778 -0.09687 2.06260 A12 1.99625 0.00560 0.00000 0.06203 0.06111 2.05736 A13 2.12809 -0.00288 0.00000 -0.01747 -0.01736 2.11073 A14 2.08283 -0.00003 0.00000 -0.00335 -0.00341 2.07942 A15 2.07226 0.00290 0.00000 0.02083 0.02077 2.09303 A16 2.08057 -0.00110 0.00000 -0.00458 -0.00491 2.07567 A17 2.08329 0.00068 0.00000 0.00313 0.00328 2.08657 A18 2.11918 0.00041 0.00000 0.00135 0.00151 2.12069 A19 1.34233 -0.01682 0.00000 -0.14371 -0.13941 1.20292 A20 2.12395 -0.00813 0.00000 -0.11962 -0.11909 2.00485 A21 1.86026 0.00131 0.00000 0.01409 0.01447 1.87473 A22 2.13412 0.00457 0.00000 0.10698 0.10663 2.24076 A23 1.91271 0.01148 0.00000 0.10109 0.10068 2.01339 A24 2.19559 -0.00776 0.00000 -0.00235 -0.00437 2.19122 A25 0.62256 0.00492 0.00000 0.12756 0.12737 0.74993 A26 1.97296 -0.00286 0.00000 -0.14090 -0.14074 1.83222 A27 2.06516 -0.00243 0.00000 -0.00908 -0.00652 2.05864 A28 1.96160 0.00336 0.00000 -0.00585 -0.00686 1.95475 A29 1.76301 0.00103 0.00000 -0.01220 -0.01288 1.75013 A30 1.92907 -0.00049 0.00000 0.01011 0.00911 1.93818 A31 1.95531 -0.00221 0.00000 0.00506 0.00444 1.95975 A32 1.75874 0.00128 0.00000 0.01418 0.01433 1.77307 A33 4.16855 -0.01062 0.00000 -0.14324 -0.14511 4.02344 A34 2.59552 0.00207 0.00000 -0.01334 -0.01338 2.58214 A35 2.78258 -0.00637 0.00000 -0.11836 -0.11917 2.66341 A36 1.98977 -0.00358 0.00000 0.00159 -0.00351 1.98627 D1 -0.05024 0.00004 0.00000 -0.00121 -0.00113 -0.05137 D2 -3.13273 -0.00015 0.00000 -0.00866 -0.00849 -3.14122 D3 3.08602 0.00032 0.00000 0.00586 0.00583 3.09185 D4 0.00353 0.00013 0.00000 -0.00159 -0.00153 0.00200 D5 -0.04301 -0.00020 0.00000 0.00194 0.00192 -0.04109 D6 3.11632 0.00015 0.00000 0.00816 0.00806 3.12438 D7 3.10377 -0.00046 0.00000 -0.00492 -0.00486 3.09891 D8 -0.02008 -0.00012 0.00000 0.00130 0.00128 -0.01880 D9 0.11748 0.00012 0.00000 -0.00612 -0.00595 0.11153 D10 -3.12051 0.00069 0.00000 -0.01192 -0.01197 -3.13247 D11 -3.08049 0.00028 0.00000 -0.00035 -0.00012 -3.08061 D12 -0.03529 0.00086 0.00000 -0.00615 -0.00614 -0.04144 D13 -0.09327 -0.00017 0.00000 0.00866 0.00855 -0.08472 D14 2.74864 -0.00051 0.00000 0.01579 0.01534 2.76398 D15 -3.13292 -0.00063 0.00000 0.01114 0.01119 -3.12172 D16 -0.29101 -0.00098 0.00000 0.01826 0.01798 -0.27303 D17 3.05153 -0.00402 0.00000 -0.05036 -0.05241 2.99912 D18 -0.37927 -0.00465 0.00000 -0.05773 -0.05631 -0.43558 D19 -0.19457 -0.00324 0.00000 -0.05572 -0.05808 -0.25265 D20 2.65782 -0.00387 0.00000 -0.06309 -0.06198 2.59583 D21 0.00572 -0.00033 0.00000 -0.00836 -0.00818 -0.00245 D22 -3.13159 -0.00052 0.00000 -0.01080 -0.01061 3.14099 D23 -2.86293 0.00224 0.00000 0.01133 0.01095 -2.85199 D24 0.28294 0.00205 0.00000 0.00889 0.00851 0.29145 D25 0.15977 0.00167 0.00000 0.03599 0.03646 0.19623 D26 2.44199 0.00207 0.00000 0.03595 0.03647 2.47845 D27 -1.98030 0.00511 0.00000 0.04410 0.04420 -1.93611 D28 3.01643 0.00099 0.00000 0.04035 0.04028 3.05670 D29 -0.98454 0.00139 0.00000 0.04031 0.04028 -0.94426 D30 0.87635 0.00443 0.00000 0.04846 0.04801 0.92436 D31 0.06580 0.00022 0.00000 0.00244 0.00227 0.06808 D32 -3.09390 -0.00013 0.00000 -0.00390 -0.00398 -3.09788 D33 -3.08004 0.00040 0.00000 0.00480 0.00467 -3.07538 D34 0.04343 0.00005 0.00000 -0.00153 -0.00158 0.04185 D35 2.60332 -0.00458 0.00000 -0.10160 -0.10171 2.50161 D36 -1.20355 -0.00823 0.00000 -0.09460 -0.09961 -1.30316 D37 0.89910 0.00577 0.00000 0.02667 0.02277 0.92187 D38 2.83754 0.00327 0.00000 0.04264 0.04514 2.88267 D39 -2.61521 0.00631 0.00000 0.04116 0.04084 -2.57437 D40 1.37114 0.00416 0.00000 0.04818 0.04794 1.41907 D41 -0.57516 0.00414 0.00000 0.02220 0.02240 -0.55276 D42 1.10638 0.01291 0.00000 0.08645 0.08617 1.19255 D43 -1.19046 0.01076 0.00000 0.09348 0.09326 -1.09719 D44 -3.13675 0.01073 0.00000 0.06749 0.06773 -3.06902 Item Value Threshold Converged? Maximum Force 0.027918 0.000450 NO RMS Force 0.005945 0.000300 NO Maximum Displacement 0.358736 0.001800 NO RMS Displacement 0.078457 0.001200 NO Predicted change in Energy=-1.683705D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.530245 9.844182 1.113865 2 6 0 -8.578782 9.001585 0.017973 3 6 0 -7.438484 8.236789 -0.395994 4 6 0 -6.320977 8.293847 0.464106 5 6 0 -6.296255 9.121803 1.582053 6 6 0 -7.376635 9.930216 1.893221 7 1 0 -9.387466 10.451265 1.387613 8 1 0 -9.479388 8.938855 -0.585431 9 1 0 -5.414293 9.130490 2.213587 10 1 0 -7.352071 10.604922 2.734727 11 8 0 -4.967865 4.765242 -0.426277 12 8 0 -5.196750 6.348010 -2.286924 13 16 0 -5.436069 6.104944 -0.921404 14 6 0 -7.499451 7.384937 -1.528482 15 1 0 -6.850742 7.472443 -2.349165 16 1 0 -8.455482 6.905395 -1.954680 17 6 0 -5.327516 7.203204 0.390247 18 1 0 -4.272954 7.583256 0.514129 19 1 0 -5.507695 6.695436 1.395625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383223 0.000000 3 C 2.460757 1.434071 0.000000 4 C 2.776074 2.407823 1.411329 0.000000 5 C 2.394106 2.769608 2.449614 1.391376 0.000000 6 C 1.394853 2.413311 2.848162 2.415468 1.384767 7 H 1.085503 2.152082 3.447273 3.861434 3.370588 8 H 2.146647 1.085874 2.166581 3.390151 3.855359 9 H 3.380518 3.853742 3.421398 2.140732 1.084789 10 H 2.143365 3.384710 3.926440 3.399991 2.154773 11 O 6.392044 5.584146 4.261046 3.882622 4.977713 12 O 5.907688 4.877720 3.488335 3.552230 4.885880 13 S 5.262903 4.376026 2.971613 2.737517 4.013559 14 C 3.753988 2.483955 1.418414 2.487032 3.760294 15 H 4.520890 3.305713 2.178197 2.978229 4.299106 16 H 4.249474 2.881072 2.288317 3.512041 4.699277 17 C 4.213770 3.734099 2.478439 1.477133 2.457616 18 H 4.857571 4.560481 3.357978 2.168373 2.757052 19 H 4.373763 4.080175 3.051822 2.020910 2.558093 6 7 8 9 10 6 C 0.000000 7 H 2.137890 0.000000 8 H 3.398247 2.487717 0.000000 9 H 2.143124 4.267643 4.939253 0.000000 10 H 1.078871 2.445641 4.280736 2.490084 0.000000 11 O 6.152983 7.426569 6.148026 5.120896 7.055370 12 O 5.920956 6.921057 5.286639 5.295670 6.927026 13 S 5.130362 6.311545 4.948976 4.356900 6.106403 14 C 4.266332 4.633636 2.687780 4.625789 5.344621 15 H 4.931029 5.410347 3.488683 5.062727 5.992471 16 H 5.011965 4.961120 2.656726 5.619103 6.074088 17 C 3.727521 5.294132 4.604615 2.654530 4.600771 18 H 4.128311 5.928464 5.491233 2.566076 4.852060 19 H 3.768865 5.399902 4.973114 2.570463 4.525373 11 12 13 14 15 11 O 0.000000 12 O 2.453477 0.000000 13 S 1.503052 1.407481 0.000000 14 C 3.806124 2.636832 2.502892 0.000000 15 H 3.817284 2.000978 2.431019 1.049762 0.000000 16 H 4.368036 3.322709 3.290172 1.151347 1.747099 17 C 2.596097 2.813486 1.714173 2.903765 3.145963 18 H 3.050978 3.197676 2.366220 3.823856 3.854312 19 H 2.708577 3.711948 2.392160 3.604567 4.053513 16 17 18 19 16 H 0.000000 17 C 3.920656 0.000000 18 H 4.903881 1.127779 0.000000 19 H 4.467445 1.140648 1.757795 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 -3.260757 0.418986 -0.235862 2 6 0 -2.176196 1.275051 -0.300552 3 6 0 -0.848943 0.835714 0.018734 4 6 0 -0.706383 -0.547042 0.262684 5 6 0 -1.802034 -1.404085 0.293552 6 6 0 -3.085349 -0.926635 0.086859 7 1 0 -4.265590 0.777528 -0.436049 8 1 0 -2.318644 2.321777 -0.551938 9 1 0 -1.641676 -2.459834 0.484462 10 1 0 -3.945044 -1.575581 0.148150 11 8 0 2.980426 -0.772131 -0.933778 12 8 0 2.523652 0.782781 0.908273 13 16 0 1.974298 -0.088949 -0.050528 14 6 0 0.252415 1.727506 -0.041393 15 1 0 0.882051 1.919297 0.776395 16 1 0 0.310635 2.676476 -0.690751 17 6 0 0.635566 -1.146587 0.115571 18 1 0 0.835223 -1.932777 0.899107 19 1 0 0.471739 -1.786350 -0.814451 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4567657 0.6284105 0.5369196 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 335.5685906990 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 -0.010080 0.000879 0.015225 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) = 0.373297867142E-01 A.U. after 18 cycles NFock= 17 Conv=0.76D-08 -V/T= 1.0011 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 -0.008042636 0.000797258 -0.003903064 2 6 0.007070116 -0.003408477 -0.011417061 3 6 -0.025218482 0.008837259 0.005649325 4 6 -0.009969870 -0.011478712 -0.014188474 5 6 0.006345689 0.009883330 0.009176157 6 6 0.003748182 0.001523395 0.003479280 7 1 -0.003600900 0.000524202 -0.000722699 8 1 -0.001335996 -0.000452591 -0.000641220 9 1 0.002177599 0.001235278 0.002644667 10 1 0.001714083 0.002404958 0.004033566 11 8 -0.023298322 0.049000015 -0.011334950 12 8 0.022459076 0.007806576 -0.011627173 13 16 -0.040847489 -0.042872912 0.007039399 14 6 0.007016187 -0.047289031 0.005121830 15 1 0.002234523 0.013893826 -0.016042546 16 1 0.027111810 0.014699057 0.023546666 17 6 0.030712198 0.001641708 0.016846647 18 1 -0.004876676 0.000454100 -0.002239546 19 1 0.006600908 -0.007199239 -0.005420804 ------------------------------------------------------------------- Cartesian Forces: Max 0.049000015 RMS 0.016081590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054666106 RMS 0.010495945 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 8 9 ITU= 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01120 0.01723 0.01877 0.01981 Eigenvalues --- 0.02026 0.02041 0.02102 0.02149 0.02163 Eigenvalues --- 0.02209 0.02313 0.03168 0.04444 0.05880 Eigenvalues --- 0.06525 0.07210 0.08503 0.10653 0.13148 Eigenvalues --- 0.14438 0.15342 0.15974 0.15997 0.16023 Eigenvalues --- 0.16113 0.16968 0.21970 0.22450 0.23322 Eigenvalues --- 0.23985 0.29834 0.33653 0.33666 0.33685 Eigenvalues --- 0.33726 0.36662 0.37198 0.37415 0.39306 Eigenvalues --- 0.39468 0.41133 0.41520 0.42924 0.47951 Eigenvalues --- 0.48402 0.50935 0.74181 0.90328 0.99217 Eigenvalues --- 1.22937 RFO step: Lambda=-5.26103231D-02 EMin= 2.91044014D-04 Quartic linear search produced a step of 0.24632. Iteration 1 RMS(Cart)= 0.13482492 RMS(Int)= 0.02780633 Iteration 2 RMS(Cart)= 0.03666250 RMS(Int)= 0.00349693 Iteration 3 RMS(Cart)= 0.00144266 RMS(Int)= 0.00329912 Iteration 4 RMS(Cart)= 0.00000830 RMS(Int)= 0.00329911 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00329911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61391 0.00399 0.00836 0.02878 0.03701 2.65092 R2 2.63589 0.01471 -0.01372 -0.00989 -0.02338 2.61251 R3 2.05130 0.00295 -0.00200 0.00147 -0.00053 2.05078 R4 2.71000 -0.00858 -0.01353 -0.05855 -0.07241 2.63759 R5 2.05200 0.00149 -0.00172 0.00143 -0.00029 2.05172 R6 2.66703 -0.00313 -0.00121 -0.03527 -0.03594 2.63108 R7 2.68041 -0.00531 0.00653 0.05313 0.05823 2.73865 R8 2.62932 0.01764 -0.01654 -0.00474 -0.02116 2.60816 R9 2.79138 0.00960 -0.01239 -0.03034 -0.04105 2.75032 R10 2.61683 0.00703 0.00459 0.01901 0.02398 2.64081 R11 2.04995 0.00332 -0.00279 0.00062 -0.00217 2.04778 R12 2.03877 0.00469 -0.00245 0.00852 0.00608 2.04485 R13 2.84036 -0.05467 0.04684 0.08438 0.13121 2.97157 R14 2.65975 0.01550 -0.00263 0.03519 0.03474 2.69449 R15 4.98289 -0.02109 -0.05043 -0.11271 -0.16565 4.81724 R16 3.23932 0.01096 0.00189 0.06623 0.06916 3.30848 R17 1.98376 0.01508 -0.01651 0.01664 0.00013 1.98389 R18 2.17573 -0.03735 0.04983 0.01001 0.05984 2.23557 R19 2.13119 -0.00465 0.00717 -0.00531 0.00186 2.13305 R20 2.15551 -0.00262 0.00673 0.00575 0.01248 2.16800 A1 2.10513 -0.00068 0.00270 -0.00180 0.00054 2.10567 A2 2.10920 -0.00192 -0.00213 -0.00579 -0.00775 2.10145 A3 2.06885 0.00260 -0.00057 0.00759 0.00718 2.07604 A4 2.12429 -0.00032 -0.00231 -0.01807 -0.02122 2.10307 A5 2.09965 0.00021 -0.00424 0.00666 0.00288 2.10254 A6 2.05812 0.00010 0.00662 0.01124 0.01825 2.07637 A7 2.01765 0.00821 -0.00339 0.03028 0.02865 2.04629 A8 2.11365 -0.00138 0.00866 0.03370 0.04482 2.15847 A9 2.14705 -0.00680 -0.00537 -0.06367 -0.07345 2.07361 A10 2.12679 -0.00177 0.00860 0.00607 0.01387 2.14067 A11 2.06260 -0.00978 -0.02386 -0.09613 -0.12298 1.93963 A12 2.05736 0.01062 0.01505 0.07591 0.09399 2.15134 A13 2.11073 -0.00490 -0.00428 -0.02339 -0.02768 2.08305 A14 2.07942 0.00395 -0.00084 0.00751 0.00667 2.08610 A15 2.09303 0.00095 0.00512 0.01588 0.02101 2.11404 A16 2.07567 -0.00063 -0.00121 0.00523 0.00413 2.07979 A17 2.08657 0.00207 0.00081 0.00169 0.00242 2.08899 A18 2.12069 -0.00145 0.00037 -0.00705 -0.00674 2.11395 A19 1.20292 -0.02296 -0.03434 -0.25566 -0.30097 0.90195 A20 2.00485 0.00383 -0.02934 -0.03712 -0.07122 1.93364 A21 1.87473 -0.01267 0.00357 -0.03355 -0.03256 1.84217 A22 2.24076 0.00145 0.02627 -0.04273 -0.02893 2.21183 A23 2.01339 0.01855 0.02480 0.08617 0.11556 2.12895 A24 2.19122 -0.01256 -0.00108 -0.03568 -0.03167 2.15955 A25 0.74993 0.00750 0.03137 0.08505 0.11816 0.86809 A26 1.83222 0.00073 -0.03467 0.03900 0.00530 1.83751 A27 2.05864 -0.00784 -0.00161 -0.05058 -0.05794 2.00071 A28 1.95475 0.00944 -0.00169 0.08361 0.08395 2.03870 A29 1.75013 0.00245 -0.00317 -0.00338 -0.00574 1.74439 A30 1.93818 -0.00026 0.00224 -0.01528 -0.01245 1.92573 A31 1.95975 -0.00248 0.00109 -0.00516 -0.00127 1.95848 A32 1.77307 -0.00024 0.00353 -0.00221 0.00045 1.77352 A33 4.02344 -0.01182 -0.03574 0.00331 -0.02638 3.99706 A34 2.58214 0.00824 -0.00329 0.12404 0.12346 2.70560 A35 2.66341 -0.01529 -0.02935 -0.11574 -0.14170 2.52171 A36 1.98627 -0.01008 -0.00086 -0.13843 -0.13305 1.85322 D1 -0.05137 -0.00018 -0.00028 -0.00536 -0.00612 -0.05749 D2 -3.14122 0.00019 -0.00209 -0.00178 -0.00468 3.13728 D3 3.09185 -0.00007 0.00144 -0.00214 -0.00071 3.09114 D4 0.00200 0.00030 -0.00038 0.00145 0.00073 0.00273 D5 -0.04109 -0.00057 0.00047 -0.00795 -0.00724 -0.04834 D6 3.12438 0.00030 0.00199 -0.00154 0.00088 3.12526 D7 3.09891 -0.00068 -0.00120 -0.01112 -0.01259 3.08632 D8 -0.01880 0.00019 0.00031 -0.00470 -0.00447 -0.02327 D9 0.11153 0.00105 -0.00146 0.01426 0.01301 0.12454 D10 -3.13247 0.00091 -0.00295 0.01364 0.00863 -3.12385 D11 -3.08061 0.00070 -0.00003 0.01065 0.01117 -3.06944 D12 -0.04144 0.00056 -0.00151 0.01003 0.00679 -0.03465 D13 -0.08472 -0.00062 0.00211 -0.00951 -0.00668 -0.09140 D14 2.76398 -0.00255 0.00378 -0.05299 -0.04371 2.72027 D15 -3.12172 -0.00086 0.00276 -0.01535 -0.00985 -3.13157 D16 -0.27303 -0.00278 0.00443 -0.05883 -0.04688 -0.31990 D17 2.99912 -0.01044 -0.01291 -0.07188 -0.08295 2.91617 D18 -0.43558 -0.00830 -0.01387 -0.09862 -0.10992 -0.54550 D19 -0.25265 -0.00967 -0.01431 -0.06637 -0.08114 -0.33379 D20 2.59583 -0.00752 -0.01527 -0.09311 -0.10812 2.48772 D21 -0.00245 -0.00056 -0.00201 -0.00575 -0.00905 -0.01150 D22 3.14099 -0.00131 -0.00261 -0.00635 -0.00991 3.13107 D23 -2.85199 0.00462 0.00270 0.06516 0.06866 -2.78333 D24 0.29145 0.00387 0.00210 0.06456 0.06779 0.35924 D25 0.19623 0.00441 0.00898 0.06757 0.08187 0.27811 D26 2.47845 0.00615 0.00898 0.08215 0.09135 2.56980 D27 -1.93611 0.01000 0.01089 0.10428 0.11676 -1.81934 D28 3.05670 0.00062 0.00992 0.01542 0.03069 3.08739 D29 -0.94426 0.00236 0.00992 0.03000 0.04017 -0.90409 D30 0.92436 0.00622 0.01183 0.05213 0.06558 0.98995 D31 0.06808 0.00066 0.00056 0.01311 0.01416 0.08223 D32 -3.09788 -0.00017 -0.00098 0.00670 0.00605 -3.09183 D33 -3.07538 0.00142 0.00115 0.01371 0.01502 -3.06036 D34 0.04185 0.00059 -0.00039 0.00729 0.00691 0.04876 D35 2.50161 -0.00258 -0.02505 -0.07841 -0.10187 2.39974 D36 -1.30316 -0.02043 -0.02453 -0.29683 -0.31366 -1.61681 D37 0.92187 0.01631 0.00561 0.20167 0.19135 1.11321 D38 2.88267 0.00388 0.01112 0.04418 0.05800 2.94068 D39 -2.57437 0.00895 0.01006 0.10739 0.11738 -2.45699 D40 1.41907 0.00276 0.01181 0.04771 0.06220 1.48128 D41 -0.55276 0.00469 0.00552 0.06278 0.06989 -0.48287 D42 1.19255 0.02129 0.02123 0.31408 0.33230 1.52485 D43 -1.09719 0.01511 0.02297 0.25440 0.27712 -0.82007 D44 -3.06902 0.01704 0.01668 0.26947 0.28481 -2.78422 Item Value Threshold Converged? Maximum Force 0.054666 0.000450 NO RMS Force 0.010496 0.000300 NO Maximum Displacement 0.886481 0.001800 NO RMS Displacement 0.161647 0.001200 NO Predicted change in Energy=-4.305811D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.527754 9.816997 1.116686 2 6 0 -8.537258 8.919092 0.038938 3 6 0 -7.375845 8.234985 -0.323332 4 6 0 -6.271418 8.366027 0.514277 5 6 0 -6.258915 9.214439 1.602822 6 6 0 -7.388225 9.989420 1.880230 7 1 0 -9.418966 10.382995 1.367881 8 1 0 -9.435010 8.783011 -0.556306 9 1 0 -5.374738 9.269401 2.226911 10 1 0 -7.393454 10.697324 2.698617 11 8 0 -5.436970 4.766834 -0.591275 12 8 0 -5.075699 6.466024 -2.346167 13 16 0 -5.638745 6.256381 -1.053066 14 6 0 -7.302518 7.309401 -1.436071 15 1 0 -6.784857 7.570023 -2.311428 16 1 0 -8.210996 6.643478 -1.797637 17 6 0 -5.370604 7.231262 0.376238 18 1 0 -4.268776 7.436729 0.509897 19 1 0 -5.618373 6.662997 1.341577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402806 0.000000 3 C 2.429673 1.395751 0.000000 4 C 2.749411 2.380306 1.392308 0.000000 5 C 2.397297 2.779174 2.432475 1.380177 0.000000 6 C 1.382481 2.419966 2.816715 2.397600 1.397459 7 H 1.085224 2.164835 3.412989 3.834561 3.377372 8 H 2.165905 1.085722 2.143541 3.365759 3.864653 9 H 3.387325 3.861538 3.402674 2.133831 1.083641 10 H 2.136379 3.397689 3.898154 3.386038 2.164923 11 O 6.162323 5.220172 3.982348 3.856519 5.027011 12 O 5.927652 4.867099 3.537196 3.636193 4.954625 13 S 5.072690 4.084590 2.732197 2.703229 4.023488 14 C 3.782302 2.508254 1.449231 2.446116 3.735391 15 H 4.454049 3.227246 2.178065 2.980244 4.278093 16 H 4.320282 2.942426 2.324638 3.474778 4.688665 17 C 4.147516 3.604197 2.349011 1.455408 2.495315 18 H 4.916580 4.543032 3.314417 2.207757 2.883642 19 H 4.296834 3.912380 2.886481 2.002798 2.643558 6 7 8 9 10 6 C 0.000000 7 H 2.131036 0.000000 8 H 3.403154 2.502539 0.000000 9 H 2.166274 4.281799 4.946583 0.000000 10 H 1.082087 2.443841 4.292676 2.517278 0.000000 11 O 6.098453 7.157922 5.667029 5.312170 7.058465 12 O 5.968628 6.928260 5.251249 5.372280 6.980382 13 S 5.059692 6.097540 4.587184 4.461641 6.072570 14 C 4.264704 4.667813 2.737340 4.579888 5.346207 15 H 4.877246 5.328101 3.402220 5.047063 5.937251 16 H 5.039740 5.046155 2.759839 5.580037 6.108874 17 C 3.733661 5.225516 4.449377 2.753002 4.636697 18 H 4.257347 5.995088 5.444193 2.744080 5.018525 19 H 3.806259 5.318231 4.760581 2.763425 4.611753 11 12 13 14 15 11 O 0.000000 12 O 2.469294 0.000000 13 S 1.572487 1.425862 0.000000 14 C 3.264751 2.549173 2.005913 0.000000 15 H 3.554377 2.035004 2.150047 1.049832 0.000000 16 H 3.559820 3.187861 2.705680 1.183011 1.776608 17 C 2.648375 2.843246 1.750771 2.650069 3.055883 18 H 3.115381 3.122579 2.390165 3.606466 3.782632 19 H 2.713716 3.732660 2.429005 3.312025 3.940536 16 17 18 19 16 H 0.000000 17 C 3.624782 0.000000 18 H 4.636276 1.128763 0.000000 19 H 4.071454 1.147254 1.764019 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 -3.167238 0.613688 -0.227572 2 6 0 -1.973798 1.349528 -0.273464 3 6 0 -0.756987 0.746488 0.048769 4 6 0 -0.764289 -0.629320 0.262357 5 6 0 -1.925370 -1.375454 0.270538 6 6 0 -3.151863 -0.736061 0.071087 7 1 0 -4.117751 1.095436 -0.432889 8 1 0 -1.988876 2.408562 -0.512237 9 1 0 -1.871310 -2.445610 0.432153 10 1 0 -4.082981 -1.285426 0.117240 11 8 0 2.815633 -0.524339 -1.167984 12 8 0 2.608761 0.444453 1.093887 13 16 0 1.858859 -0.039503 -0.018100 14 6 0 0.512289 1.445911 0.044996 15 1 0 0.995375 1.676120 0.948201 16 1 0 0.765015 2.344593 -0.681650 17 6 0 0.552125 -1.203799 0.027321 18 1 0 0.840310 -2.092399 0.660919 19 1 0 0.374122 -1.696031 -0.993568 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5876776 0.6407436 0.5687171 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 338.5770657472 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 -0.048119 -0.001981 0.023366 Ang= -6.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.174126643961E-01 A.U. after 18 cycles NFock= 17 Conv=0.47D-08 -V/T= 0.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011499969 -0.002359051 -0.008095469 2 6 -0.005383328 0.009475684 -0.006952544 3 6 -0.037803487 0.005367910 -0.010014327 4 6 0.002042800 -0.005826653 -0.000672924 5 6 0.006633326 0.012869373 0.009054337 6 6 0.007650041 0.001872454 0.005281318 7 1 -0.003860823 0.000153995 -0.001134846 8 1 -0.002809321 0.000498111 0.000101910 9 1 0.001613936 0.001755459 0.003185053 10 1 0.002062953 0.001897625 0.003530407 11 8 -0.023952417 0.086881496 -0.019803459 12 8 0.022410624 0.008294608 -0.004674051 13 16 -0.038866171 -0.071209336 0.031566487 14 6 0.013966383 -0.083492748 0.005791174 15 1 -0.011656261 0.032644006 -0.033468690 16 1 0.028327481 0.027968632 0.021415449 17 6 0.051428480 -0.022938023 0.014487634 18 1 -0.008665458 0.003560339 -0.000334120 19 1 0.008361212 -0.007413882 -0.009263340 ------------------------------------------------------------------- Cartesian Forces: Max 0.086881496 RMS 0.024544390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091188128 RMS 0.014607479 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 9 10 DE= -5.47D-02 DEPred=-4.31D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 9.06D-01 DXNew= 4.3720D+00 2.7185D+00 Trust test= 1.27D+00 RLast= 9.06D-01 DXMaxT set to 2.72D+00 ITU= 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00649 0.01325 0.01800 0.01974 Eigenvalues --- 0.02027 0.02058 0.02135 0.02155 0.02169 Eigenvalues --- 0.02212 0.02298 0.03358 0.03779 0.05804 Eigenvalues --- 0.06792 0.07620 0.08545 0.08779 0.11939 Eigenvalues --- 0.13055 0.14480 0.15820 0.15962 0.15994 Eigenvalues --- 0.16055 0.17097 0.21794 0.22094 0.23255 Eigenvalues --- 0.24953 0.26204 0.30070 0.33653 0.33666 Eigenvalues --- 0.33686 0.33733 0.37128 0.37221 0.39147 Eigenvalues --- 0.39644 0.40827 0.41122 0.42300 0.48252 Eigenvalues --- 0.49377 0.54151 0.73207 0.88673 0.99391 Eigenvalues --- 1.26370 RFO step: Lambda=-6.33849658D-02 EMin= 2.11457697D-03 Quartic linear search produced a step of 0.40146. Iteration 1 RMS(Cart)= 0.14390187 RMS(Int)= 0.02039494 Iteration 2 RMS(Cart)= 0.02541826 RMS(Int)= 0.00356135 Iteration 3 RMS(Cart)= 0.00029739 RMS(Int)= 0.00355277 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00355276 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00355276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65092 0.00081 0.01486 0.00928 0.02439 2.67531 R2 2.61251 0.02090 -0.00939 0.10014 0.09065 2.70316 R3 2.05078 0.00299 -0.00021 0.02154 0.02133 2.07210 R4 2.63759 0.00783 -0.02907 -0.04167 -0.07045 2.56714 R5 2.05172 0.00220 -0.00012 0.01344 0.01332 2.06504 R6 2.63108 0.02850 -0.01443 -0.02194 -0.03156 2.59952 R7 2.73865 0.00484 0.02338 -0.01204 0.01613 2.75478 R8 2.60816 0.01849 -0.00850 0.11756 0.10887 2.71703 R9 2.75032 0.02700 -0.01648 0.06243 0.04484 2.79517 R10 2.64081 0.00735 0.00963 0.02787 0.03706 2.67788 R11 2.04778 0.00324 -0.00087 0.02495 0.02408 2.07187 R12 2.04485 0.00390 0.00244 0.03767 0.04011 2.08495 R13 2.97157 -0.09119 0.05268 -0.14794 -0.09526 2.87631 R14 2.69449 0.02773 0.01394 0.08097 0.09113 2.78562 R15 4.81724 -0.02048 -0.06650 -0.23439 -0.29919 4.51805 R16 3.30848 -0.00029 0.02777 0.05597 0.07806 3.38654 R17 1.98389 0.03026 0.00005 0.12602 0.12607 2.10997 R18 2.23557 -0.04404 0.02402 -0.29577 -0.27175 1.96381 R19 2.13305 -0.00785 0.00075 -0.04123 -0.04048 2.09257 R20 2.16800 -0.00593 0.00501 -0.01925 -0.01424 2.15376 A1 2.10567 0.00224 0.00022 -0.01188 -0.01141 2.09427 A2 2.10145 -0.00387 -0.00311 -0.01489 -0.01813 2.08332 A3 2.07604 0.00163 0.00288 0.02679 0.02955 2.10559 A4 2.10307 -0.00239 -0.00852 -0.01179 -0.01976 2.08331 A5 2.10254 -0.00068 0.00116 0.01803 0.01884 2.12138 A6 2.07637 0.00304 0.00733 -0.00622 0.00086 2.07723 A7 2.04629 0.00556 0.01150 0.07583 0.08521 2.13150 A8 2.15847 0.00441 0.01799 -0.00532 0.01006 2.16853 A9 2.07361 -0.00966 -0.02949 -0.06769 -0.09288 1.98073 A10 2.14067 -0.00655 0.00557 -0.03557 -0.02797 2.11270 A11 1.93963 -0.00115 -0.04937 -0.02458 -0.07519 1.86443 A12 2.15134 0.00704 0.03773 0.06627 0.10268 2.25402 A13 2.08305 -0.00329 -0.01111 -0.02450 -0.03603 2.04701 A14 2.08610 0.00401 0.00268 0.02828 0.03113 2.11723 A15 2.11404 -0.00072 0.00843 -0.00377 0.00480 2.11884 A16 2.07979 0.00437 0.00166 0.00968 0.01081 2.09060 A17 2.08899 0.00011 0.00097 0.01159 0.01278 2.10177 A18 2.11395 -0.00450 -0.00271 -0.02140 -0.02387 2.09008 A19 0.90195 -0.01054 -0.12083 -0.07968 -0.20715 0.69481 A20 1.93364 0.01221 -0.02859 0.07779 0.03527 1.96891 A21 1.84217 -0.00970 -0.01307 -0.07979 -0.09472 1.74746 A22 2.21183 -0.01421 -0.01161 -0.05481 -0.07081 2.14103 A23 2.12895 0.00690 0.04639 0.11768 0.16427 2.29322 A24 2.15955 -0.00297 -0.01272 -0.16540 -0.17694 1.98261 A25 0.86809 0.02640 0.04744 0.01417 0.06365 0.93174 A26 1.83751 -0.00489 0.00213 0.01635 0.01518 1.85269 A27 2.00071 -0.01945 -0.02326 -0.04824 -0.08246 1.91824 A28 2.03870 0.00993 0.03370 0.08532 0.12415 2.16285 A29 1.74439 0.00761 -0.00230 0.02415 0.01810 1.76249 A30 1.92573 0.00934 -0.00500 -0.01129 -0.01101 1.91472 A31 1.95848 -0.00393 -0.00051 -0.04923 -0.04849 1.90999 A32 1.77352 -0.00247 0.00018 0.00089 -0.00291 1.77061 A33 3.99706 -0.00785 -0.01059 -0.14905 -0.16176 3.83531 A34 2.70560 0.02152 0.04956 0.03051 0.07883 2.78443 A35 2.52171 -0.02896 -0.05689 -0.13924 -0.19151 2.33020 A36 1.85322 0.00009 -0.05341 0.08290 0.03560 1.88882 D1 -0.05749 0.00059 -0.00246 0.01075 0.00808 -0.04942 D2 3.13728 0.00120 -0.00188 0.01048 0.00948 -3.13642 D3 3.09114 -0.00006 -0.00029 0.00623 0.00542 3.09656 D4 0.00273 0.00055 0.00030 0.00596 0.00683 0.00956 D5 -0.04834 -0.00101 -0.00291 0.00239 -0.00128 -0.04961 D6 3.12526 -0.00029 0.00035 0.00742 0.00788 3.13314 D7 3.08632 -0.00040 -0.00506 0.00668 0.00122 3.08754 D8 -0.02327 0.00032 -0.00179 0.01171 0.01038 -0.01290 D9 0.12454 0.00062 0.00522 -0.01187 -0.00560 0.11895 D10 -3.12385 0.00339 0.00346 0.01551 0.02155 -3.10230 D11 -3.06944 -0.00009 0.00448 -0.01086 -0.00640 -3.07584 D12 -0.03465 0.00268 0.00272 0.01651 0.02075 -0.01390 D13 -0.09140 -0.00150 -0.00268 0.00742 0.00327 -0.08813 D14 2.72027 -0.00202 -0.01755 0.03985 0.02163 2.74190 D15 -3.13157 -0.00497 -0.00395 -0.02199 -0.02637 3.12524 D16 -0.31990 -0.00550 -0.01882 0.01044 -0.00801 -0.32791 D17 2.91617 -0.01182 -0.03330 -0.11159 -0.14861 2.76756 D18 -0.54550 -0.01149 -0.04413 0.00249 -0.04353 -0.58903 D19 -0.33379 -0.00812 -0.03257 -0.07551 -0.11378 -0.44757 D20 2.48772 -0.00779 -0.04340 0.03857 -0.00870 2.47902 D21 -0.01150 0.00114 -0.00363 0.00083 -0.00209 -0.01359 D22 3.13107 -0.00028 -0.00398 -0.01323 -0.01770 3.11337 D23 -2.78333 0.00370 0.02756 -0.01535 0.01616 -2.76717 D24 0.35924 0.00227 0.02722 -0.02940 0.00055 0.35979 D25 0.27811 -0.00008 0.03287 -0.02845 0.00712 0.28522 D26 2.56980 0.00383 0.03667 -0.00774 0.02816 2.59796 D27 -1.81934 0.00894 0.04688 0.03782 0.08844 -1.73091 D28 3.08739 -0.00364 0.01232 -0.01863 -0.00605 3.08135 D29 -0.90409 0.00026 0.01613 0.00207 0.01499 -0.88910 D30 0.98995 0.00538 0.02633 0.04763 0.07527 1.06522 D31 0.08223 -0.00018 0.00568 -0.00943 -0.00328 0.07895 D32 -3.09183 -0.00082 0.00243 -0.01391 -0.01169 -3.10353 D33 -3.06036 0.00127 0.00603 0.00487 0.01236 -3.04800 D34 0.04876 0.00063 0.00277 0.00040 0.00395 0.05271 D35 2.39974 -0.00945 -0.04090 0.05588 0.02426 2.42400 D36 -1.61681 -0.02584 -0.12592 -0.03876 -0.15236 -1.76917 D37 1.11321 0.01727 0.07682 0.12520 0.20135 1.31457 D38 2.94068 0.01065 0.02329 0.09824 0.11205 3.05272 D39 -2.45699 0.01134 0.04712 0.04763 0.10089 -2.35610 D40 1.48128 0.00623 0.02497 -0.01935 0.01145 1.49273 D41 -0.48287 0.00593 0.02806 0.01438 0.04729 -0.43558 D42 1.52485 0.01843 0.13340 0.07811 0.20987 1.73472 D43 -0.82007 0.01332 0.11125 0.01113 0.12043 -0.69964 D44 -2.78422 0.01302 0.11434 0.04486 0.15627 -2.62795 Item Value Threshold Converged? Maximum Force 0.091188 0.000450 NO RMS Force 0.014607 0.000300 NO Maximum Displacement 0.708569 0.001800 NO RMS Displacement 0.156042 0.001200 NO Predicted change in Energy=-6.875179D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.566826 9.783408 1.071875 2 6 0 -8.497640 8.831745 0.026028 3 6 0 -7.316035 8.214943 -0.236287 4 6 0 -6.211115 8.379065 0.566524 5 6 0 -6.225860 9.302153 1.668761 6 6 0 -7.415277 10.042991 1.879797 7 1 0 -9.509479 10.312389 1.256044 8 1 0 -9.360210 8.617081 -0.609614 9 1 0 -5.356780 9.417238 2.327179 10 1 0 -7.458967 10.788910 2.691580 11 8 0 -5.811929 4.913117 -0.668010 12 8 0 -5.128693 6.535385 -2.437396 13 16 0 -5.833399 6.354920 -1.155307 14 6 0 -7.113050 7.255726 -1.315075 15 1 0 -6.743030 7.610278 -2.307071 16 1 0 -7.947010 6.667454 -1.511022 17 6 0 -5.342919 7.202047 0.345808 18 1 0 -4.238116 7.227142 0.416410 19 1 0 -5.612786 6.560828 1.248565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415714 0.000000 3 C 2.394964 1.358472 0.000000 4 C 2.788716 2.392750 1.375605 0.000000 5 C 2.463331 2.842681 2.449431 1.437788 0.000000 6 C 1.430450 2.464769 2.798110 2.437897 1.417071 7 H 1.096510 2.174641 3.381942 3.884893 3.460212 8 H 2.194808 1.092771 2.116540 3.369978 3.935030 9 H 3.466160 3.937397 3.443189 2.215310 1.096385 10 H 2.204955 3.466194 3.901043 3.446788 2.185671 11 O 5.859727 4.801081 3.653871 3.700840 4.989536 12 O 5.889432 4.763563 3.528493 3.687049 5.071420 13 S 4.917977 3.824709 2.549998 2.684127 4.100679 14 C 3.768312 2.489876 1.457766 2.369765 3.725351 15 H 4.412029 3.164488 2.232062 3.021839 4.351682 16 H 4.094472 2.711064 2.101856 3.202989 4.473813 17 C 4.193350 3.565171 2.293028 1.479139 2.634433 18 H 5.069700 4.568445 3.297779 2.289582 3.134514 19 H 4.375225 3.869631 2.800345 2.032035 2.840297 6 7 8 9 10 6 C 0.000000 7 H 2.201665 0.000000 8 H 3.466000 2.525278 0.000000 9 H 2.197527 4.381043 5.029160 0.000000 10 H 1.103311 2.548026 4.385139 2.536426 0.000000 11 O 5.947912 6.820997 5.129625 5.428206 6.965954 12 O 6.014144 6.862839 5.057666 5.572996 7.058969 13 S 5.031508 5.915213 4.225346 4.661831 6.091082 14 C 4.250576 4.657973 2.720421 4.585044 5.353160 15 H 4.888749 5.258368 3.277902 5.163629 5.966805 16 H 4.814005 4.835650 2.571131 5.385386 5.906475 17 C 3.836503 5.278540 4.365064 2.972053 4.779738 18 H 4.490530 6.165307 5.405599 3.114317 5.313799 19 H 3.971510 5.409111 4.660922 3.063989 4.833979 11 12 13 14 15 11 O 0.000000 12 O 2.495855 0.000000 13 S 1.522076 1.474086 0.000000 14 C 2.756706 2.390851 1.573049 0.000000 15 H 3.290615 1.943827 1.931298 1.116547 0.000000 16 H 2.889107 2.969599 2.166001 1.039206 1.724001 17 C 2.546958 2.869940 1.792077 2.427916 3.027330 18 H 3.001261 3.068529 2.403330 3.356203 3.720045 19 H 2.535324 3.717702 2.422740 3.050561 3.875738 16 17 18 19 16 H 0.000000 17 C 3.242668 0.000000 18 H 4.217125 1.107341 0.000000 19 H 3.615977 1.139720 1.739591 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 -3.063267 0.815118 -0.184563 2 6 0 -1.774913 1.401135 -0.215776 3 6 0 -0.687443 0.634199 0.057473 4 6 0 -0.777471 -0.727478 0.230732 5 6 0 -2.052648 -1.391655 0.235915 6 6 0 -3.206055 -0.584727 0.072795 7 1 0 -3.944146 1.443200 -0.363169 8 1 0 -1.636738 2.468445 -0.405261 9 1 0 -2.127838 -2.479758 0.347440 10 1 0 -4.207145 -1.047295 0.106622 11 8 0 2.583885 -0.318034 -1.262540 12 8 0 2.645550 0.279377 1.159978 13 16 0 1.787694 0.024738 -0.011420 14 6 0 0.680405 1.136316 0.101664 15 1 0 1.113959 1.473228 1.073878 16 1 0 0.865024 1.900820 -0.577599 17 6 0 0.564206 -1.284178 -0.048268 18 1 0 0.971533 -2.189915 0.441558 19 1 0 0.429890 -1.647652 -1.120092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6585021 0.6615285 0.5958176 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.1827511453 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999119 -0.038405 -0.004320 0.016388 Ang= -4.81 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) = -0.990929852856E-02 A.U. after 18 cycles NFock= 17 Conv=0.46D-08 -V/T= 0.9997 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018689816 -0.002949137 0.005435382 2 6 -0.036611552 0.037691235 0.012982581 3 6 -0.007026909 0.007732363 -0.011987222 4 6 0.028273719 0.017925933 0.051824275 5 6 -0.012742062 -0.009519882 -0.023635984 6 6 -0.004445089 -0.013784533 -0.014809751 7 1 0.006012934 -0.002451347 0.000487303 8 1 -0.002540689 0.003124954 0.003686198 9 1 -0.005561073 -0.001040403 -0.005942354 10 1 -0.000578271 -0.006252643 -0.007395227 11 8 -0.014618302 0.050564475 -0.021968808 12 8 0.010066383 -0.002354369 0.013365246 13 16 0.130365015 -0.124630387 0.060016349 14 6 -0.070663565 0.022111876 -0.034246932 15 1 -0.027608922 0.042558289 -0.027324161 16 1 -0.049519495 -0.014860110 -0.011402884 17 6 0.035166572 -0.012047515 0.014855930 18 1 -0.004252130 0.011990251 0.002679128 19 1 0.007593620 -0.003809051 -0.006619070 ------------------------------------------------------------------- Cartesian Forces: Max 0.130365015 RMS 0.033294270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098420188 RMS 0.029732588 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 DE= 7.50D-03 DEPred=-6.88D-02 R=-1.09D-01 Trust test=-1.09D-01 RLast= 8.48D-01 DXMaxT set to 1.36D+00 ITU= -1 1 0 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 -0.48052. Iteration 1 RMS(Cart)= 0.07511170 RMS(Int)= 0.00332399 Iteration 2 RMS(Cart)= 0.00371403 RMS(Int)= 0.00083426 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00083418 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00083418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67531 -0.02237 -0.01172 0.00000 -0.01180 2.66352 R2 2.70316 -0.02966 -0.04356 0.00000 -0.04351 2.65965 R3 2.07210 -0.00627 -0.01025 0.00000 -0.01025 2.06186 R4 2.56714 0.04145 0.03385 0.00000 0.03375 2.60089 R5 2.06504 -0.00075 -0.00640 0.00000 -0.00640 2.05864 R6 2.59952 0.08617 0.01517 0.00000 0.01398 2.61350 R7 2.75478 0.02558 -0.00775 0.00000 -0.00914 2.74564 R8 2.71703 -0.03643 -0.05231 0.00000 -0.05226 2.66477 R9 2.79517 0.05100 -0.02155 0.00000 -0.02114 2.77402 R10 2.67788 -0.01684 -0.01781 0.00000 -0.01766 2.66021 R11 2.07187 -0.00809 -0.01157 0.00000 -0.01157 2.06029 R12 2.08495 -0.00965 -0.01927 0.00000 -0.01927 2.06568 R13 2.87631 -0.05514 0.04578 0.00000 0.04578 2.92208 R14 2.78562 -0.03121 -0.04379 0.00000 -0.04264 2.74298 R15 4.51805 0.09586 0.14376 0.00000 0.14320 4.66125 R16 3.38654 -0.00736 -0.03751 0.00000 -0.03600 3.35054 R17 2.10997 0.02864 -0.06058 0.00000 -0.06058 2.04939 R18 1.96381 0.05030 0.13058 0.00000 0.13058 2.09440 R19 2.09257 -0.00380 0.01945 0.00000 0.01945 2.11202 R20 2.15376 -0.00490 0.00684 0.00000 0.00684 2.16060 A1 2.09427 0.00388 0.00548 0.00000 0.00538 2.09965 A2 2.08332 -0.00016 0.00871 0.00000 0.00876 2.09209 A3 2.10559 -0.00371 -0.01420 0.00000 -0.01415 2.09144 A4 2.08331 -0.00800 0.00950 0.00000 0.00928 2.09258 A5 2.12138 -0.00134 -0.00905 0.00000 -0.00892 2.11246 A6 2.07723 0.00959 -0.00041 0.00000 -0.00031 2.07692 A7 2.13150 -0.00331 -0.04095 0.00000 -0.04024 2.09127 A8 2.16853 0.00986 -0.00484 0.00000 -0.00394 2.16459 A9 1.98073 -0.00640 0.04463 0.00000 0.04311 2.02384 A10 2.11270 -0.03225 0.01344 0.00000 0.01286 2.12556 A11 1.86443 0.07736 0.03613 0.00000 0.03614 1.90058 A12 2.25402 -0.03857 -0.04934 0.00000 -0.04869 2.20533 A13 2.04701 0.02048 0.01731 0.00000 0.01740 2.06442 A14 2.11723 -0.01153 -0.01496 0.00000 -0.01499 2.10224 A15 2.11884 -0.00888 -0.00231 0.00000 -0.00234 2.11651 A16 2.09060 0.02011 -0.00520 0.00000 -0.00506 2.08554 A17 2.10177 -0.01086 -0.00614 0.00000 -0.00620 2.09557 A18 2.09008 -0.00901 0.01147 0.00000 0.01141 2.10149 A19 0.69481 0.09842 0.09954 0.00000 0.10006 0.79486 A20 1.96891 0.02096 -0.01695 0.00000 -0.01410 1.95481 A21 1.74746 0.02141 0.04551 0.00000 0.04574 1.79319 A22 2.14103 -0.00100 0.03402 0.00000 0.03408 2.17511 A23 2.29322 -0.06187 -0.07894 0.00000 -0.07845 2.21478 A24 1.98261 0.02850 0.08502 0.00000 0.08530 2.06792 A25 0.93174 0.05251 -0.03059 0.00000 -0.03092 0.90082 A26 1.85269 -0.01902 -0.00729 0.00000 -0.00649 1.84620 A27 1.91824 -0.01389 0.03963 0.00000 0.04182 1.96006 A28 2.16285 -0.02933 -0.05966 0.00000 -0.06084 2.10201 A29 1.76249 0.03622 -0.00870 0.00000 -0.00758 1.75490 A30 1.91472 0.02751 0.00529 0.00000 0.00403 1.91875 A31 1.90999 -0.01371 0.02330 0.00000 0.02335 1.93334 A32 1.77061 -0.00559 0.00140 0.00000 0.00229 1.77290 A33 3.83531 0.00948 0.07773 0.00000 0.07881 3.91412 A34 2.78443 0.03349 -0.03788 0.00000 -0.03741 2.74702 A35 2.33020 -0.01306 0.09202 0.00000 0.09123 2.42143 A36 1.88882 0.04984 -0.01711 0.00000 -0.01792 1.87090 D1 -0.04942 0.00510 -0.00388 0.00000 -0.00388 -0.05329 D2 -3.13642 -0.00076 -0.00456 0.00000 -0.00486 -3.14128 D3 3.09656 0.00372 -0.00261 0.00000 -0.00248 3.09408 D4 0.00956 -0.00215 -0.00328 0.00000 -0.00346 0.00609 D5 -0.04961 0.00216 0.00061 0.00000 0.00082 -0.04879 D6 3.13314 -0.00413 -0.00379 0.00000 -0.00378 3.12936 D7 3.08754 0.00358 -0.00059 0.00000 -0.00052 3.08702 D8 -0.01290 -0.00271 -0.00499 0.00000 -0.00511 -0.01801 D9 0.11895 -0.00748 0.00269 0.00000 0.00246 0.12141 D10 -3.10230 -0.00524 -0.01036 0.00000 -0.01122 -3.11352 D11 -3.07584 -0.00210 0.00307 0.00000 0.00314 -3.07270 D12 -0.01390 0.00015 -0.00997 0.00000 -0.01054 -0.02444 D13 -0.08813 0.00180 -0.00157 0.00000 -0.00116 -0.08929 D14 2.74190 0.01527 -0.01039 0.00000 -0.00965 2.73225 D15 3.12524 -0.00090 0.01267 0.00000 0.01308 3.13832 D16 -0.32791 0.01256 0.00385 0.00000 0.00459 -0.32332 D17 2.76756 0.03262 0.07141 0.00000 0.07265 2.84021 D18 -0.58903 -0.00119 0.02092 0.00000 0.02151 -0.56753 D19 -0.44757 0.03475 0.05467 0.00000 0.05613 -0.39144 D20 2.47902 0.00093 0.00418 0.00000 0.00499 2.48401 D21 -0.01359 0.00665 0.00101 0.00000 0.00073 -0.01286 D22 3.11337 0.01170 0.00851 0.00000 0.00856 3.12193 D23 -2.76717 -0.03283 -0.00776 0.00000 -0.00869 -2.77587 D24 0.35979 -0.02778 -0.00026 0.00000 -0.00086 0.35893 D25 0.28522 -0.02293 -0.00342 0.00000 -0.00354 0.28168 D26 2.59796 -0.02767 -0.01353 0.00000 -0.01334 2.58462 D27 -1.73091 -0.01992 -0.04250 0.00000 -0.04332 -1.77422 D28 3.08135 -0.00358 0.00291 0.00000 0.00343 3.08478 D29 -0.88910 -0.00832 -0.00721 0.00000 -0.00637 -0.89547 D30 1.06522 -0.00056 -0.03617 0.00000 -0.03635 1.02887 D31 0.07895 -0.00687 0.00158 0.00000 0.00151 0.08045 D32 -3.10353 -0.00067 0.00562 0.00000 0.00570 -3.09783 D33 -3.04800 -0.01190 -0.00594 0.00000 -0.00628 -3.05428 D34 0.05271 -0.00571 -0.00190 0.00000 -0.00209 0.05062 D35 2.42400 -0.02056 -0.01166 0.00000 -0.01410 2.40991 D36 -1.76917 0.03038 0.07321 0.00000 0.07089 -1.69829 D37 1.31457 -0.06816 -0.09675 0.00000 -0.09837 1.21619 D38 3.05272 -0.01145 -0.05384 0.00000 -0.05143 3.00129 D39 -2.35610 -0.01789 -0.04848 0.00000 -0.05007 -2.40617 D40 1.49273 0.01111 -0.00550 0.00000 -0.00664 1.48609 D41 -0.43558 0.01070 -0.02272 0.00000 -0.02378 -0.45935 D42 1.73472 -0.06551 -0.10085 0.00000 -0.10095 1.63376 D43 -0.69964 -0.03651 -0.05787 0.00000 -0.05753 -0.75716 D44 -2.62795 -0.03692 -0.07509 0.00000 -0.07467 -2.70261 Item Value Threshold Converged? Maximum Force 0.098420 0.000450 NO RMS Force 0.029733 0.000300 NO Maximum Displacement 0.344938 0.001800 NO RMS Displacement 0.075298 0.001200 NO Predicted change in Energy=-3.590154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.549680 9.802914 1.093230 2 6 0 -8.518789 8.876110 0.031773 3 6 0 -7.345949 8.225326 -0.276790 4 6 0 -6.241437 8.372978 0.542328 5 6 0 -6.242796 9.260244 1.638338 6 6 0 -7.403371 10.019211 1.880659 7 1 0 -9.467851 10.351390 1.309120 8 1 0 -9.398906 8.699540 -0.585458 9 1 0 -5.366171 9.346014 2.280866 10 1 0 -7.428174 10.747241 2.695676 11 8 0 -5.629396 4.833714 -0.637256 12 8 0 -5.098781 6.507131 -2.397323 13 16 0 -5.737672 6.301916 -1.110226 14 6 0 -7.204398 7.279989 -1.371006 15 1 0 -6.759454 7.590050 -2.310156 16 1 0 -8.076268 6.652254 -1.643287 17 6 0 -5.356774 7.215719 0.360661 18 1 0 -4.249554 7.327778 0.463683 19 1 0 -5.613698 6.607303 1.293959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409472 0.000000 3 C 2.411371 1.376330 0.000000 4 C 2.770595 2.387497 1.383005 0.000000 5 C 2.431738 2.812251 2.440434 1.410135 0.000000 6 C 1.407427 2.443198 2.806405 2.418947 1.407724 7 H 1.091087 2.169974 3.396723 3.861584 3.420521 8 H 2.180966 1.089384 2.129504 3.368702 3.901370 9 H 3.428406 3.901055 3.423020 2.176098 1.090261 10 H 2.171948 3.433213 3.899021 3.417949 2.175832 11 O 6.017939 5.013696 3.818314 3.780529 5.014853 12 O 5.912263 4.817574 3.535338 3.664505 5.017466 13 S 5.001959 3.957934 2.642097 2.697037 4.069577 14 C 3.774572 2.498602 1.452931 2.404739 3.728571 15 H 4.436746 3.199037 2.209554 3.002996 4.318228 16 H 4.199917 2.819075 2.207993 3.332328 4.575183 17 C 4.174312 3.586558 2.320014 1.467951 2.568575 18 H 5.001371 4.561824 3.307802 2.250827 3.014507 19 H 4.344216 3.896171 2.843580 2.019063 2.748173 6 7 8 9 10 6 C 0.000000 7 H 2.167735 0.000000 8 H 3.435902 2.514515 0.000000 9 H 2.182555 4.333457 4.989659 0.000000 10 H 1.093112 2.497902 4.340818 2.527323 0.000000 11 O 6.031274 6.997632 5.399676 5.380109 7.022381 12 O 5.995579 6.899624 5.155636 5.478705 7.024474 13 S 5.053536 6.013793 4.407790 4.572095 6.091272 14 C 4.256319 4.662595 2.729116 4.580798 5.348814 15 H 4.886551 5.297128 3.342492 5.109025 5.955954 16 H 4.920100 4.933235 2.657019 5.477221 6.001294 17 C 3.789264 5.256706 4.408593 2.868002 4.713241 18 H 4.381574 6.089960 5.431229 2.936369 5.174760 19 H 3.897213 5.373352 4.715662 2.921608 4.732464 11 12 13 14 15 11 O 0.000000 12 O 2.485902 0.000000 13 S 1.546299 1.451521 0.000000 14 C 3.000547 2.466629 1.782110 0.000000 15 H 3.416580 1.984477 2.035476 1.084489 0.000000 16 H 3.210354 3.074908 2.424030 1.108307 1.748764 17 C 2.596942 2.859218 1.773027 2.533084 3.039885 18 H 3.055550 3.095158 2.396681 3.478430 3.750010 19 H 2.622109 3.728369 2.426672 3.175669 3.907454 16 17 18 19 16 H 0.000000 17 C 3.424755 0.000000 18 H 4.420339 1.117635 0.000000 19 H 3.833235 1.143340 1.751951 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 -3.119108 0.720285 -0.208731 2 6 0 -1.874001 1.379720 -0.247040 3 6 0 -0.722104 0.688421 0.052160 4 6 0 -0.772274 -0.679749 0.247861 5 6 0 -1.993480 -1.384794 0.254900 6 6 0 -3.184676 -0.657415 0.071442 7 1 0 -4.036059 1.278991 -0.402427 8 1 0 -1.809378 2.445644 -0.462414 9 1 0 -2.006346 -2.466203 0.392956 10 1 0 -4.153187 -1.162663 0.111497 11 8 0 2.701896 -0.423136 -1.220706 12 8 0 2.626809 0.361635 1.136878 13 16 0 1.826011 -0.006624 -0.016387 14 6 0 0.602202 1.285728 0.073262 15 1 0 1.059832 1.573048 1.013548 16 1 0 0.820987 2.111280 -0.633096 17 6 0 0.557805 -1.245660 -0.008092 18 1 0 0.908002 -2.145657 0.554470 19 1 0 0.404151 -1.675649 -1.056294 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6267389 0.6496986 0.5818183 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 340.2031045586 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999785 -0.018799 -0.001927 0.008567 Ang= -2.38 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.019550 0.002374 -0.007798 Ang= 2.43 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) = -0.412306526875E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005613575 -0.002837981 -0.000250893 2 6 -0.019771102 0.023863082 0.003924422 3 6 -0.022181803 0.004920935 -0.012938964 4 6 0.016068354 0.007507955 0.029065321 5 6 -0.003301908 0.000104766 -0.009617729 6 6 -0.000063404 -0.006347768 -0.006291720 7 1 0.001376882 -0.001374388 -0.000387419 8 1 -0.002529482 0.001797959 0.001971205 9 1 -0.002286496 0.000333851 -0.001714987 10 1 0.000531937 -0.002328140 -0.002326655 11 8 -0.019103753 0.070717140 -0.021607144 12 8 0.015748952 0.001624438 0.007771163 13 16 0.015847693 -0.074964660 0.042713767 14 6 -0.002021391 -0.053647721 -0.011771248 15 1 -0.022203812 0.037907087 -0.028481035 16 1 -0.004717695 0.008173131 0.003677820 17 6 0.042010847 -0.018422211 0.013034641 18 1 -0.006820032 0.008195500 0.001265509 19 1 0.007802640 -0.005222975 -0.008036054 ------------------------------------------------------------------- Cartesian Forces: Max 0.074964660 RMS 0.021078090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075092230 RMS 0.014119455 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00737 0.01479 0.01802 0.01973 Eigenvalues --- 0.02029 0.02062 0.02135 0.02158 0.02203 Eigenvalues --- 0.02292 0.02309 0.03457 0.04308 0.05836 Eigenvalues --- 0.06720 0.07773 0.08452 0.11134 0.12408 Eigenvalues --- 0.12963 0.14161 0.15934 0.15990 0.16009 Eigenvalues --- 0.16155 0.19105 0.20752 0.22005 0.22121 Eigenvalues --- 0.23797 0.28900 0.30994 0.33654 0.33671 Eigenvalues --- 0.33699 0.33775 0.37168 0.37339 0.39165 Eigenvalues --- 0.39548 0.40602 0.41081 0.43617 0.48215 Eigenvalues --- 0.48981 0.55979 0.74014 0.88069 0.94192 Eigenvalues --- 1.02709 RFO step: Lambda=-4.99953193D-02 EMin= 6.14559996D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.06983463 RMS(Int)= 0.00901098 Iteration 2 RMS(Cart)= 0.00877319 RMS(Int)= 0.00046514 Iteration 3 RMS(Cart)= 0.00005620 RMS(Int)= 0.00046119 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66352 -0.01014 0.00000 -0.02460 -0.02477 2.63875 R2 2.65965 -0.00629 0.00000 0.06576 0.06558 2.72523 R3 2.06186 -0.00193 0.00000 0.01105 0.01105 2.07290 R4 2.60089 0.02397 0.00000 0.01198 0.01199 2.61288 R5 2.05864 0.00064 0.00000 0.00862 0.00862 2.06726 R6 2.61350 0.05038 0.00000 0.03960 0.03984 2.65334 R7 2.74564 0.01892 0.00000 -0.03161 -0.03206 2.71359 R8 2.66477 -0.01389 0.00000 0.07641 0.07658 2.74135 R9 2.77402 0.02684 0.00000 0.08802 0.08852 2.86254 R10 2.66021 -0.00600 0.00000 -0.00559 -0.00560 2.65461 R11 2.06029 -0.00282 0.00000 0.01285 0.01285 2.07315 R12 2.06568 -0.00330 0.00000 0.01932 0.01932 2.08500 R13 2.92208 -0.07509 0.00000 -0.24971 -0.24972 2.67237 R14 2.74298 0.00828 0.00000 0.04233 0.04260 2.78557 R15 4.66125 0.01479 -0.00001 0.16593 0.16545 4.82670 R16 3.35054 -0.00418 0.00000 0.04117 0.04150 3.39204 R17 2.04939 0.02639 0.00000 0.12593 0.12594 2.17533 R18 2.09440 -0.00182 -0.00001 -0.26492 -0.26493 1.82947 R19 2.11202 -0.00582 0.00000 -0.03788 -0.03789 2.07414 R20 2.16060 -0.00553 0.00000 -0.02339 -0.02339 2.13721 A1 2.09965 0.00367 0.00000 -0.00913 -0.00950 2.09015 A2 2.09209 -0.00215 0.00000 -0.00258 -0.00241 2.08967 A3 2.09144 -0.00151 0.00000 0.01175 0.01192 2.10336 A4 2.09258 -0.00571 0.00000 -0.00183 -0.00200 2.09058 A5 2.11246 -0.00083 0.00000 0.00775 0.00782 2.12028 A6 2.07692 0.00660 0.00000 -0.00551 -0.00545 2.07147 A7 2.09127 -0.00230 0.00000 0.04326 0.04369 2.13496 A8 2.16459 0.00819 0.00000 -0.04744 -0.04735 2.11724 A9 2.02384 -0.00557 0.00000 0.00609 0.00531 2.02915 A10 2.12556 -0.01300 0.00000 -0.05278 -0.05282 2.07274 A11 1.90058 0.02467 0.00000 0.10195 0.10205 2.00262 A12 2.20533 -0.01006 0.00000 -0.03912 -0.03948 2.16586 A13 2.06442 0.00622 0.00000 0.00627 0.00640 2.07082 A14 2.10224 -0.00275 0.00000 0.00701 0.00691 2.10915 A15 2.11651 -0.00346 0.00000 -0.01320 -0.01330 2.10321 A16 2.08554 0.01139 0.00000 0.01532 0.01508 2.10062 A17 2.09557 -0.00511 0.00000 -0.00063 -0.00057 2.09500 A18 2.10149 -0.00622 0.00000 -0.01418 -0.01412 2.08737 A19 0.79486 0.02455 -0.00001 0.08429 0.08336 0.87822 A20 1.95481 0.01262 0.00000 0.05490 0.05474 2.00955 A21 1.79319 0.00369 0.00000 -0.00594 -0.00606 1.78713 A22 2.17511 -0.01520 0.00000 -0.00852 -0.00887 2.16624 A23 2.21478 -0.02318 0.00000 -0.03336 -0.03359 2.18119 A24 2.06792 0.01278 -0.00001 -0.03778 -0.03716 2.03076 A25 0.90082 0.03899 0.00000 0.08369 0.08357 0.98439 A26 1.84620 -0.01097 0.00000 0.06340 0.06313 1.90933 A27 1.96006 -0.02017 0.00000 -0.06209 -0.06148 1.89858 A28 2.10201 -0.00232 0.00000 0.02077 0.02062 2.12264 A29 1.75490 0.01537 0.00000 0.05602 0.05439 1.80929 A30 1.91875 0.01716 0.00000 0.03791 0.03807 1.95682 A31 1.93334 -0.00571 0.00000 -0.04373 -0.04294 1.89040 A32 1.77290 -0.00359 0.00000 -0.00996 -0.01024 1.76266 A33 3.91412 0.00181 0.00000 0.02562 0.02597 3.94009 A34 2.74702 0.02801 0.00000 0.14709 0.14670 2.89372 A35 2.42143 -0.02575 -0.00001 -0.03215 -0.03199 2.38944 A36 1.87090 0.02032 0.00000 0.02443 0.02616 1.89706 D1 -0.05329 0.00217 0.00000 0.01689 0.01681 -0.03648 D2 -3.14128 0.00077 0.00000 0.00828 0.00819 -3.13310 D3 3.09408 0.00120 0.00000 0.00862 0.00860 3.10269 D4 0.00609 -0.00021 0.00000 0.00002 -0.00003 0.00607 D5 -0.04879 -0.00004 0.00000 -0.00437 -0.00439 -0.05319 D6 3.12936 -0.00154 0.00000 -0.01995 -0.02002 3.10935 D7 3.08702 0.00093 0.00000 0.00384 0.00383 3.09085 D8 -0.01801 -0.00057 0.00000 -0.01173 -0.01179 -0.02980 D9 0.12141 -0.00240 0.00000 -0.00701 -0.00691 0.11451 D10 -3.11352 0.00156 0.00000 0.01903 0.01885 -3.09467 D11 -3.07270 -0.00125 0.00000 0.00183 0.00189 -3.07081 D12 -0.02444 0.00271 0.00000 0.02786 0.02764 0.00320 D13 -0.08929 -0.00035 0.00000 -0.01069 -0.01046 -0.09975 D14 2.73225 0.00326 0.00000 0.01480 0.01521 2.74746 D15 3.13832 -0.00471 0.00000 -0.03166 -0.03210 3.10623 D16 -0.32332 -0.00109 0.00000 -0.00617 -0.00642 -0.32975 D17 2.84021 0.00235 0.00000 0.03831 0.03902 2.87923 D18 -0.56753 -0.00762 0.00000 -0.04341 -0.04370 -0.61122 D19 -0.39144 0.00629 0.00000 0.06540 0.06539 -0.32604 D20 2.48401 -0.00368 0.00000 -0.01632 -0.01732 2.46669 D21 -0.01286 0.00318 0.00000 0.02118 0.02053 0.00767 D22 3.12193 0.00368 0.00000 0.03237 0.03180 -3.12946 D23 -2.77587 -0.00746 0.00000 -0.03475 -0.03422 -2.81008 D24 0.35893 -0.00696 0.00000 -0.02355 -0.02295 0.33597 D25 0.28168 -0.00746 0.00000 -0.04561 -0.04623 0.23545 D26 2.58462 -0.00615 0.00000 -0.03507 -0.03559 2.54904 D27 -1.77422 -0.00085 0.00000 0.00022 0.00080 -1.77342 D28 3.08478 -0.00385 0.00000 -0.01992 -0.01993 3.06484 D29 -0.89547 -0.00254 0.00000 -0.00937 -0.00929 -0.90476 D30 1.02887 0.00276 0.00000 0.02592 0.02710 1.05597 D31 0.08045 -0.00226 0.00000 -0.01440 -0.01442 0.06603 D32 -3.09783 -0.00073 0.00000 0.00152 0.00142 -3.09641 D33 -3.05428 -0.00277 0.00000 -0.02578 -0.02572 -3.08001 D34 0.05062 -0.00125 0.00000 -0.00985 -0.00988 0.04074 D35 2.40991 -0.01578 0.00000 -0.01168 -0.01169 2.39822 D36 -1.69829 -0.01066 0.00000 0.03222 0.03301 -1.66528 D37 1.21619 -0.00967 0.00001 -0.07903 -0.07915 1.13704 D38 3.00129 0.00437 0.00000 -0.06692 -0.06801 2.93329 D39 -2.40617 0.00294 0.00000 0.05018 0.04954 -2.35663 D40 1.48609 0.00891 0.00000 0.04279 0.04264 1.52873 D41 -0.45935 0.00684 0.00000 0.05742 0.05832 -0.40104 D42 1.63376 -0.00686 0.00001 -0.01743 -0.01795 1.61581 D43 -0.75716 -0.00088 0.00000 -0.02482 -0.02485 -0.78201 D44 -2.70261 -0.00295 0.00000 -0.01019 -0.00917 -2.71179 Item Value Threshold Converged? Maximum Force 0.075092 0.000450 NO RMS Force 0.014119 0.000300 NO Maximum Displacement 0.276332 0.001800 NO RMS Displacement 0.070839 0.001200 NO Predicted change in Energy=-3.306221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.588537 9.797548 1.068462 2 6 0 -8.554189 8.884762 0.012297 3 6 0 -7.379056 8.217841 -0.281087 4 6 0 -6.236388 8.318524 0.528622 5 6 0 -6.250030 9.247598 1.642644 6 6 0 -7.410501 10.004613 1.874124 7 1 0 -9.510925 10.353256 1.277394 8 1 0 -9.428700 8.711414 -0.621657 9 1 0 -5.372047 9.362053 2.290401 10 1 0 -7.423176 10.746796 2.690429 11 8 0 -5.608432 4.881547 -0.588686 12 8 0 -5.113173 6.437399 -2.399160 13 16 0 -5.691419 6.211483 -1.062204 14 6 0 -7.291197 7.315471 -1.394645 15 1 0 -6.837666 7.710380 -2.376207 16 1 0 -8.085425 6.798483 -1.592557 17 6 0 -5.261379 7.166932 0.395249 18 1 0 -4.177891 7.316849 0.486225 19 1 0 -5.468990 6.533871 1.309144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396367 0.000000 3 C 2.404080 1.382677 0.000000 4 C 2.830467 2.441192 1.404086 0.000000 5 C 2.469968 2.845844 2.456794 1.450658 0.000000 6 C 1.442129 2.455298 2.799728 2.455975 1.404759 7 H 1.096934 2.161548 3.396134 3.927262 3.462560 8 H 2.177628 1.093946 2.135566 3.415898 3.939352 9 H 3.468227 3.942536 3.456857 2.222590 1.097062 10 H 2.211316 3.452355 3.902239 3.460980 2.172952 11 O 5.982828 5.006436 3.789537 3.668176 4.944985 12 O 5.949215 4.862644 3.576371 3.656795 5.052310 13 S 5.078670 4.061580 2.735642 2.695801 4.104418 14 C 3.729705 2.457094 1.435968 2.411990 3.747301 15 H 4.391761 3.167109 2.222644 3.028103 4.342755 16 H 4.040858 2.673548 2.057544 3.198260 4.453466 17 C 4.294570 3.733657 2.458942 1.514792 2.619656 18 H 5.093787 4.672787 3.412918 2.289663 3.059225 19 H 4.521182 4.089860 3.002156 2.093585 2.843512 6 7 8 9 10 6 C 0.000000 7 H 2.211203 0.000000 8 H 3.460407 2.511733 0.000000 9 H 2.177490 4.374812 5.035856 0.000000 10 H 1.103336 2.551517 4.374337 2.506924 0.000000 11 O 5.963111 6.975049 5.409567 5.331037 6.960391 12 O 6.021934 6.941989 5.191765 5.532866 7.057686 13 S 5.095597 6.100544 4.517854 4.611730 6.135985 14 C 4.234451 4.614664 2.667412 4.631545 5.336595 15 H 4.863842 5.242128 3.285418 5.162683 5.935777 16 H 4.769976 4.785925 2.531074 5.386249 5.862740 17 C 3.854638 5.384188 4.559176 2.902138 4.770393 18 H 4.427201 6.187646 5.544655 2.977234 5.211039 19 H 4.016804 5.561110 4.914162 2.995142 4.845155 11 12 13 14 15 11 O 0.000000 12 O 2.437986 0.000000 13 S 1.414156 1.474061 0.000000 14 C 3.066799 2.554182 1.971952 0.000000 15 H 3.564905 2.143568 2.299386 1.151133 0.000000 16 H 3.289057 3.100851 2.521331 0.968114 1.732792 17 C 2.512282 2.891869 1.794990 2.710341 3.234345 18 H 3.022015 3.158105 2.431097 3.637354 3.927185 19 H 2.520194 3.726585 2.403477 3.352881 4.103567 16 17 18 19 16 H 0.000000 17 C 3.473092 0.000000 18 H 4.456328 1.097587 0.000000 19 H 3.916072 1.130961 1.719647 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 -3.147863 0.702491 -0.217609 2 6 0 -1.928680 1.382324 -0.253093 3 6 0 -0.757698 0.708277 0.040603 4 6 0 -0.722141 -0.680103 0.246990 5 6 0 -1.973110 -1.414144 0.272852 6 6 0 -3.172332 -0.708196 0.080886 7 1 0 -4.079874 1.246307 -0.414801 8 1 0 -1.877982 2.453603 -0.468752 9 1 0 -1.985959 -2.497876 0.442867 10 1 0 -4.135285 -1.243507 0.140172 11 8 0 2.650665 -0.420560 -1.171576 12 8 0 2.647226 0.453135 1.104477 13 16 0 1.875610 -0.026600 -0.056264 14 6 0 0.507099 1.387570 0.069811 15 1 0 0.918574 1.720607 1.092006 16 1 0 0.626339 2.101663 -0.572915 17 6 0 0.633125 -1.319477 0.025519 18 1 0 0.968645 -2.177962 0.621443 19 1 0 0.542256 -1.790277 -0.998767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5303802 0.6472773 0.5716263 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 338.4567766610 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.009143 -0.001818 -0.007530 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) = -0.422940671726E-01 A.U. after 17 cycles NFock= 16 Conv=0.67D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022507722 0.002662212 0.013868357 2 6 -0.015771670 0.024203602 0.008955561 3 6 0.018911319 0.005199080 0.009872139 4 6 0.008682189 0.008150516 0.039078788 5 6 -0.008688855 -0.013995197 -0.026736328 6 6 -0.011141959 -0.009656602 -0.016005313 7 1 0.006333734 -0.002250241 0.001143702 8 1 -0.000461074 0.002166440 0.002908042 9 1 -0.005268688 -0.002270409 -0.005836144 10 1 -0.001628870 -0.006428320 -0.007243003 11 8 -0.013255442 -0.025077759 0.006968837 12 8 0.004699422 -0.000208339 0.027668666 13 16 -0.023394622 0.057353883 -0.026968040 14 6 0.098517840 -0.028105144 -0.014985195 15 1 -0.019404292 0.008849339 0.011144094 16 1 -0.056385764 -0.037073114 -0.017915897 17 6 -0.006235124 0.004768975 -0.001095811 18 1 -0.001718585 0.011396121 -0.001476354 19 1 0.003702722 0.000314960 -0.003346103 ------------------------------------------------------------------- Cartesian Forces: Max 0.098517840 RMS 0.022186062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069718346 RMS 0.013446029 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 12 13 DE= -1.06D-03 DEPred=-3.31D-02 R= 3.22D-02 Trust test= 3.22D-02 RLast= 5.68D-01 DXMaxT set to 6.80D-01 ITU= -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00580 0.00785 0.01714 0.01804 0.01959 Eigenvalues --- 0.02032 0.02055 0.02130 0.02155 0.02203 Eigenvalues --- 0.02292 0.02656 0.03477 0.04891 0.05892 Eigenvalues --- 0.06917 0.08477 0.10187 0.11659 0.12749 Eigenvalues --- 0.12800 0.15803 0.15985 0.15998 0.16045 Eigenvalues --- 0.16771 0.20456 0.21961 0.22308 0.23940 Eigenvalues --- 0.27338 0.29556 0.30946 0.33656 0.33671 Eigenvalues --- 0.33697 0.33753 0.37211 0.37395 0.39438 Eigenvalues --- 0.40291 0.40668 0.42068 0.43701 0.48290 Eigenvalues --- 0.48701 0.52279 0.73697 0.74617 0.92827 Eigenvalues --- 1.00677 RFO step: Lambda=-5.61117465D-02 EMin= 5.80254668D-03 Quartic linear search produced a step of -0.49061. Iteration 1 RMS(Cart)= 0.09990968 RMS(Int)= 0.01582930 Iteration 2 RMS(Cart)= 0.02037990 RMS(Int)= 0.00284775 Iteration 3 RMS(Cart)= 0.00073112 RMS(Int)= 0.00275320 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00275320 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00275320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 -0.00829 0.01215 -0.01345 -0.00123 2.63752 R2 2.72523 -0.03481 -0.03217 -0.08565 -0.11730 2.60793 R3 2.07290 -0.00625 -0.00542 -0.01747 -0.02289 2.05001 R4 2.61288 0.02362 -0.00588 0.01913 0.01280 2.62568 R5 2.06726 -0.00166 -0.00423 -0.00552 -0.00975 2.05751 R6 2.65334 -0.00738 -0.01954 0.08175 0.05887 2.71221 R7 2.71359 0.03108 0.01573 0.05241 0.06565 2.77923 R8 2.74135 -0.04356 -0.03757 -0.10588 -0.14351 2.59783 R9 2.86254 -0.03081 -0.04343 0.00596 -0.03666 2.82588 R10 2.65461 -0.01763 0.00275 -0.02689 -0.02364 2.63097 R11 2.07315 -0.00790 -0.00631 -0.02345 -0.02976 2.04339 R12 2.08500 -0.00966 -0.00948 -0.02221 -0.03169 2.05332 R13 2.67237 0.02514 0.12251 -0.01676 0.10575 2.77812 R14 2.78557 -0.00780 -0.02090 0.00229 -0.01936 2.76622 R15 4.82670 -0.02913 -0.08117 0.05406 -0.02619 4.80052 R16 3.39204 -0.00084 -0.02036 0.05111 0.03359 3.42563 R17 2.17533 -0.01411 -0.06179 0.03434 -0.02744 2.14788 R18 1.82947 0.06972 0.12997 0.12212 0.25210 2.08157 R19 2.07414 -0.00026 0.01859 -0.00557 0.01302 2.08716 R20 2.13721 -0.00356 0.01148 -0.00709 0.00439 2.14160 A1 2.09015 0.00093 0.00466 0.00559 0.01027 2.10042 A2 2.08967 0.00232 0.00118 0.00148 0.00265 2.09233 A3 2.10336 -0.00325 -0.00585 -0.00707 -0.01292 2.09044 A4 2.09058 -0.00570 0.00098 -0.02390 -0.02384 2.06674 A5 2.12028 -0.00045 -0.00384 -0.01218 -0.01555 2.10472 A6 2.07147 0.00618 0.00267 0.03668 0.03979 2.11126 A7 2.13496 -0.01350 -0.02144 -0.00532 -0.02563 2.10933 A8 2.11724 0.01701 0.02323 0.02030 0.04688 2.16412 A9 2.02915 -0.00343 -0.00260 -0.01396 -0.02103 2.00811 A10 2.07274 0.00658 0.02592 -0.02065 0.00485 2.07759 A11 2.00262 -0.00917 -0.05007 0.03639 -0.01615 1.98648 A12 2.16586 0.00187 0.01937 -0.01267 0.01003 2.17588 A13 2.07082 0.00628 -0.00314 0.01601 0.01266 2.08348 A14 2.10915 -0.00536 -0.00339 -0.01802 -0.02129 2.08786 A15 2.10321 -0.00092 0.00652 0.00197 0.00861 2.11182 A16 2.10062 0.00554 -0.00740 0.02986 0.02292 2.12355 A17 2.09500 -0.00455 0.00028 -0.01679 -0.01671 2.07829 A18 2.08737 -0.00101 0.00693 -0.01293 -0.00620 2.08117 A19 0.87822 -0.02042 -0.04090 -0.09826 -0.14670 0.73152 A20 2.00955 -0.00113 -0.02686 -0.04099 -0.06160 1.94795 A21 1.78713 0.00461 0.00298 0.04892 0.05323 1.84036 A22 2.16624 -0.01392 0.00435 -0.05302 -0.06297 2.10327 A23 2.18119 -0.00766 0.01648 -0.06819 -0.05255 2.12864 A24 2.03076 0.01253 0.01823 0.05406 0.06926 2.10002 A25 0.98439 0.01592 -0.04100 0.31754 0.27792 1.26231 A26 1.90933 -0.00638 -0.03097 -0.03183 -0.06491 1.84442 A27 1.89858 0.00249 0.03016 -0.12056 -0.09001 1.80857 A28 2.12264 0.00042 -0.01012 0.01536 0.00263 2.12527 A29 1.80929 -0.00829 -0.02668 0.06390 0.04099 1.85028 A30 1.95682 -0.00144 -0.01868 0.06724 0.04677 2.00359 A31 1.89040 0.00435 0.02107 -0.00786 0.01429 1.90469 A32 1.76266 0.00242 0.00502 -0.00767 -0.00338 1.75928 A33 3.94009 0.00614 -0.01274 0.02224 0.00435 3.94444 A34 2.89372 0.00954 -0.07197 0.28572 0.21301 3.10673 A35 2.38944 -0.01890 0.01569 -0.31613 -0.29770 2.09175 A36 1.89706 0.00225 -0.01284 0.07608 0.05932 1.95638 D1 -0.03648 -0.00027 -0.00825 0.01159 0.00325 -0.03323 D2 -3.13310 -0.00131 -0.00402 -0.00499 -0.00945 3.14064 D3 3.10269 0.00076 -0.00422 0.01157 0.00753 3.11022 D4 0.00607 -0.00027 0.00001 -0.00501 -0.00516 0.00091 D5 -0.05319 0.00050 0.00216 -0.00010 0.00243 -0.05075 D6 3.10935 0.00126 0.00982 -0.00826 0.00175 3.11110 D7 3.09085 -0.00055 -0.00188 -0.00009 -0.00187 3.08898 D8 -0.02980 0.00021 0.00578 -0.00825 -0.00255 -0.03235 D9 0.11451 -0.00215 0.00339 -0.01887 -0.01531 0.09920 D10 -3.09467 -0.00075 -0.00925 -0.00052 -0.01199 -3.10666 D11 -3.07081 -0.00130 -0.00093 -0.00396 -0.00400 -3.07481 D12 0.00320 0.00009 -0.01356 0.01439 -0.00067 0.00253 D13 -0.09975 0.00281 0.00513 0.01147 0.01679 -0.08296 D14 2.74746 0.00057 -0.00746 0.02003 0.01418 2.76165 D15 3.10623 0.00071 0.01575 -0.00725 0.01121 3.11744 D16 -0.32975 -0.00154 0.00315 0.00131 0.00860 -0.32114 D17 2.87923 -0.00864 -0.01914 -0.07176 -0.08924 2.78998 D18 -0.61122 -0.00302 0.02144 -0.08512 -0.06406 -0.67528 D19 -0.32604 -0.00776 -0.03208 -0.05425 -0.08646 -0.41250 D20 2.46669 -0.00215 0.00850 -0.06761 -0.06127 2.40542 D21 0.00767 -0.00153 -0.01007 0.00168 -0.00862 -0.00095 D22 -3.12946 -0.00144 -0.01560 0.01081 -0.00458 -3.13403 D23 -2.81008 0.00279 0.01679 -0.01630 -0.00090 -2.81099 D24 0.33597 0.00288 0.01126 -0.00717 0.00314 0.33912 D25 0.23545 0.00709 0.02268 0.03721 0.06166 0.29711 D26 2.54904 0.00813 0.01746 0.01947 0.03661 2.58565 D27 -1.77342 0.00512 -0.00039 0.06647 0.06586 -1.70756 D28 3.06484 0.00546 0.00978 0.04543 0.05751 3.12236 D29 -0.90476 0.00651 0.00456 0.02769 0.03247 -0.87229 D30 1.05597 0.00349 -0.01330 0.07469 0.06172 1.11769 D31 0.06603 0.00121 0.00707 -0.00576 0.00140 0.06743 D32 -3.09641 0.00041 -0.00070 0.00231 0.00196 -3.09445 D33 -3.08001 0.00110 0.01262 -0.01492 -0.00279 -3.08279 D34 0.04074 0.00031 0.00485 -0.00684 -0.00223 0.03851 D35 2.39822 -0.01277 0.00573 -0.18892 -0.18684 2.21138 D36 -1.66528 -0.02195 -0.01619 -0.21682 -0.23422 -1.89950 D37 1.13704 0.01701 0.03883 0.06207 0.09102 1.22806 D38 2.93329 0.00833 0.03336 -0.01590 0.01018 2.94346 D39 -2.35663 0.01149 -0.02430 0.10451 0.07529 -2.28134 D40 1.52873 0.00983 -0.02092 0.13595 0.11462 1.64335 D41 -0.40104 0.00523 -0.02861 0.11545 0.08517 -0.31587 D42 1.61581 0.02080 0.00881 0.16053 0.16388 1.77968 D43 -0.78201 0.01914 0.01219 0.19196 0.20320 -0.57881 D44 -2.71179 0.01455 0.00450 0.17147 0.17375 -2.53803 Item Value Threshold Converged? Maximum Force 0.069718 0.000450 NO RMS Force 0.013446 0.000300 NO Maximum Displacement 0.515202 0.001800 NO RMS Displacement 0.113032 0.001200 NO Predicted change in Energy=-5.754125D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.535942 9.797094 1.052804 2 6 0 -8.542225 8.872473 0.007312 3 6 0 -7.368716 8.183341 -0.272950 4 6 0 -6.213493 8.324831 0.566903 5 6 0 -6.247490 9.229348 1.601568 6 6 0 -7.397562 9.985877 1.809781 7 1 0 -9.430612 10.369580 1.273393 8 1 0 -9.438364 8.719680 -0.591889 9 1 0 -5.379960 9.348736 2.235902 10 1 0 -7.406624 10.731380 2.600207 11 8 0 -5.837181 4.933969 -0.737984 12 8 0 -4.953894 6.564865 -2.302927 13 16 0 -5.727725 6.360188 -1.077342 14 6 0 -7.225781 7.215314 -1.370889 15 1 0 -7.049947 7.829106 -2.311220 16 1 0 -8.049382 6.525850 -1.615150 17 6 0 -5.248228 7.187462 0.462730 18 1 0 -4.161019 7.333877 0.590830 19 1 0 -5.474977 6.503848 1.337710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395714 0.000000 3 C 2.392539 1.389451 0.000000 4 C 2.792388 2.456837 1.435239 0.000000 5 C 2.420845 2.816881 2.421796 1.374714 0.000000 6 C 1.380059 2.408073 2.754585 2.388690 1.392248 7 H 1.084820 2.152562 3.379680 3.876852 3.397072 8 H 2.163378 1.088785 2.161672 3.449420 3.905470 9 H 3.400142 3.897866 3.406997 2.128078 1.081314 10 H 2.131362 3.386478 3.840439 3.368882 2.144055 11 O 5.842963 4.835757 3.622192 3.652709 4.908375 12 O 5.877015 4.851636 3.545650 3.594439 4.900810 13 S 4.923001 3.925489 2.581431 2.607554 3.959646 14 C 3.775765 2.525597 1.470706 2.451692 3.721409 15 H 4.171069 2.948067 2.093237 3.037925 4.232556 16 H 4.249207 2.895154 2.238768 3.371672 4.571979 17 C 4.238801 3.727879 2.455498 1.495392 2.542592 18 H 5.041905 4.680036 3.428851 2.279300 2.994622 19 H 4.505125 4.097360 3.000195 2.110813 2.845127 6 7 8 9 10 6 C 0.000000 7 H 2.137342 0.000000 8 H 3.396490 2.490283 0.000000 9 H 2.158297 4.286762 4.986257 0.000000 10 H 1.086568 2.447011 4.285369 2.480280 0.000000 11 O 5.869214 6.819403 5.226994 5.342585 6.871437 12 O 5.881259 6.878003 5.261307 5.341576 6.885961 13 S 4.926405 5.942437 4.423993 4.475483 5.954023 14 C 4.221634 4.669358 2.786662 4.579026 5.307074 15 H 4.664242 4.997102 3.074696 5.076854 5.715989 16 H 4.911905 5.002573 2.790918 5.470384 5.989061 17 C 3.776945 5.317461 4.584447 2.798677 4.667637 18 H 4.358229 6.119640 5.582978 2.872583 5.110242 19 H 4.005461 5.531282 4.933732 2.984823 4.816346 11 12 13 14 15 11 O 0.000000 12 O 2.426739 0.000000 13 S 1.470117 1.463818 0.000000 14 C 2.744687 2.540324 1.749737 0.000000 15 H 3.511081 2.447818 2.329903 1.136610 0.000000 16 H 2.863099 3.171215 2.388885 1.101518 1.783777 17 C 2.620461 2.850109 1.812767 2.696970 3.369377 18 H 3.214783 3.097395 2.487054 3.640764 4.124688 19 H 2.627588 3.678245 2.432488 3.302727 4.189455 16 17 18 19 16 H 0.000000 17 C 3.549899 0.000000 18 H 4.542975 1.104477 0.000000 19 H 3.917579 1.133285 1.724316 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 -3.089166 0.718244 -0.129611 2 6 0 -1.877312 1.410114 -0.156840 3 6 0 -0.703631 0.696369 0.051999 4 6 0 -0.722913 -0.733917 0.169568 5 6 0 -1.932585 -1.387009 0.171592 6 6 0 -3.107607 -0.648455 0.061065 7 1 0 -4.021875 1.256500 -0.260640 8 1 0 -1.858038 2.488200 -0.307880 9 1 0 -1.958519 -2.463816 0.266751 10 1 0 -4.063866 -1.162321 0.107338 11 8 0 2.592243 -0.095517 -1.224874 12 8 0 2.609287 0.146894 1.189667 13 16 0 1.777391 -0.014397 -0.003940 14 6 0 0.633929 1.306586 0.091340 15 1 0 0.751831 1.740231 1.135339 16 1 0 0.893302 2.123013 -0.601129 17 6 0 0.592959 -1.381597 -0.122298 18 1 0 0.907723 -2.312174 0.382500 19 1 0 0.536907 -1.732317 -1.198489 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5606515 0.6736754 0.5986747 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 340.9675494710 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998584 -0.053001 0.000175 0.004499 Ang= -6.10 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) = -0.817024603936E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 0.9976 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 -0.010049168 0.003805768 -0.000693840 2 6 0.003198050 -0.000532427 -0.009996722 3 6 -0.003660961 -0.002004018 0.012057247 4 6 -0.007654875 -0.023106770 -0.005757576 5 6 0.012727055 0.004597003 0.003272570 6 6 -0.000168692 0.012725835 0.011744316 7 1 -0.003421437 0.001368047 0.000284796 8 1 0.000300098 -0.000535018 -0.000060031 9 1 0.003133803 0.001491336 0.004533997 10 1 0.000598822 0.001920028 0.003342506 11 8 -0.008246203 0.019856508 0.002597717 12 8 0.002539783 0.010733560 0.017847167 13 16 0.023625223 -0.034880282 -0.002801479 14 6 0.007193477 0.002112876 -0.016630833 15 1 -0.008199337 -0.004330767 -0.000878615 16 1 -0.005838663 0.004539162 0.004208868 17 6 -0.004143075 -0.007867298 -0.013579742 18 1 -0.005473213 0.008368770 -0.003606514 19 1 0.003539314 0.001737687 -0.005883833 ------------------------------------------------------------------- Cartesian Forces: Max 0.034880282 RMS 0.009533765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020570828 RMS 0.006136597 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= -3.94D-02 DEPred=-5.75D-02 R= 6.85D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 1.1430D+00 2.4523D+00 Trust test= 6.85D-01 RLast= 8.17D-01 DXMaxT set to 1.14D+00 ITU= 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00696 0.01053 0.01768 0.01877 0.01970 Eigenvalues --- 0.02032 0.02073 0.02129 0.02156 0.02202 Eigenvalues --- 0.02294 0.03304 0.03728 0.05439 0.06166 Eigenvalues --- 0.07123 0.08429 0.10034 0.10994 0.12033 Eigenvalues --- 0.12758 0.15891 0.15997 0.16003 0.16089 Eigenvalues --- 0.16880 0.19534 0.21940 0.22311 0.23513 Eigenvalues --- 0.25956 0.28410 0.31223 0.33657 0.33672 Eigenvalues --- 0.33699 0.33843 0.37115 0.37264 0.39585 Eigenvalues --- 0.40254 0.40611 0.41198 0.44396 0.47656 Eigenvalues --- 0.48474 0.52217 0.73198 0.75387 0.93735 Eigenvalues --- 0.99705 RFO step: Lambda=-1.46840958D-02 EMin= 6.95947938D-03 Quartic linear search produced a step of -0.07730. Iteration 1 RMS(Cart)= 0.05298957 RMS(Int)= 0.00234846 Iteration 2 RMS(Cart)= 0.00263924 RMS(Int)= 0.00086066 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00086064 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63752 0.01325 0.00010 0.02196 0.02181 2.65933 R2 2.60793 0.01510 0.00907 0.00467 0.01339 2.62132 R3 2.05001 0.00360 0.00177 0.00441 0.00618 2.05619 R4 2.62568 0.00309 -0.00099 0.00376 0.00288 2.62856 R5 2.05751 -0.00014 0.00075 -0.00225 -0.00150 2.05601 R6 2.71221 0.00063 -0.00455 -0.01452 -0.01802 2.69418 R7 2.77923 0.01217 -0.00507 0.03463 0.02985 2.80908 R8 2.59783 0.02057 0.01109 0.00998 0.02132 2.61915 R9 2.82588 -0.00134 0.00283 -0.02307 -0.02012 2.80576 R10 2.63097 0.01531 0.00183 0.01942 0.02113 2.65210 R11 2.04339 0.00534 0.00230 0.00737 0.00967 2.05306 R12 2.05332 0.00374 0.00245 0.00340 0.00585 2.05916 R13 2.77812 -0.01805 -0.00818 0.00061 -0.00757 2.77055 R14 2.76622 -0.01442 0.00150 -0.01825 -0.01622 2.74999 R15 4.80052 0.00902 0.00202 0.08605 0.08748 4.88800 R16 3.42563 -0.01748 -0.00260 -0.01288 -0.01593 3.40970 R17 2.14788 -0.00288 0.00212 -0.01634 -0.01422 2.13366 R18 2.08157 0.00059 -0.01949 0.05128 0.03179 2.11335 R19 2.08716 -0.00470 -0.00101 -0.01102 -0.01203 2.07513 R20 2.14160 -0.00630 -0.00034 -0.01735 -0.01769 2.12391 A1 2.10042 -0.00079 -0.00079 0.00057 -0.00040 2.10002 A2 2.09233 -0.00042 -0.00021 -0.00180 -0.00192 2.09041 A3 2.09044 0.00121 0.00100 0.00124 0.00232 2.09275 A4 2.06674 0.00471 0.00184 0.00941 0.01150 2.07824 A5 2.10472 -0.00180 0.00120 -0.00464 -0.00361 2.10111 A6 2.11126 -0.00288 -0.00308 -0.00432 -0.00757 2.10370 A7 2.10933 0.00069 0.00198 -0.00878 -0.00706 2.10227 A8 2.16412 0.00273 -0.00362 0.02669 0.02146 2.18558 A9 2.00811 -0.00327 0.00163 -0.01484 -0.01279 1.99533 A10 2.07759 0.00064 -0.00038 0.01118 0.00990 2.08749 A11 1.98648 0.00416 0.00125 0.00836 0.00901 1.99549 A12 2.17588 -0.00347 -0.00078 0.00630 0.00305 2.17893 A13 2.08348 0.00065 -0.00098 0.00430 0.00390 2.08738 A14 2.08786 0.00166 0.00165 0.00479 0.00614 2.09400 A15 2.11182 -0.00231 -0.00067 -0.00906 -0.01002 2.10179 A16 2.12355 -0.00571 -0.00177 -0.01357 -0.01538 2.10817 A17 2.07829 0.00378 0.00129 0.00983 0.01113 2.08942 A18 2.08117 0.00194 0.00048 0.00387 0.00435 2.08552 A19 0.73152 0.00769 0.01134 -0.02359 -0.01183 0.71969 A20 1.94795 0.01214 0.00476 0.06242 0.06655 2.01450 A21 1.84036 -0.00068 -0.00412 0.00696 0.00330 1.84366 A22 2.10327 -0.00805 0.00487 -0.06652 -0.05933 2.04393 A23 2.12864 -0.01041 0.00406 -0.04171 -0.03823 2.09040 A24 2.10002 -0.00251 -0.00535 -0.07602 -0.08175 2.01826 A25 1.26231 0.00499 -0.02148 0.05151 0.03245 1.29475 A26 1.84442 -0.00144 0.00502 -0.04892 -0.04388 1.80054 A27 1.80857 0.00771 0.00696 0.02574 0.03286 1.84143 A28 2.12527 -0.00795 -0.00020 -0.04685 -0.04673 2.07854 A29 1.85028 0.00047 -0.00317 0.00992 0.00608 1.85636 A30 2.00359 -0.00087 -0.00362 -0.00169 -0.00536 1.99823 A31 1.90469 -0.00231 -0.00110 0.00202 0.00068 1.90537 A32 1.75928 0.00270 0.00026 0.01420 0.01459 1.77387 A33 3.94444 -0.00394 -0.00034 -0.12494 -0.12563 3.81881 A34 3.10673 0.00356 -0.01647 0.00258 -0.01143 3.09530 A35 2.09175 0.00131 0.02301 -0.02231 0.00474 2.09649 A36 1.95638 0.01293 -0.00459 0.13656 0.13086 2.08724 D1 -0.03323 0.00141 -0.00025 0.02295 0.02279 -0.01044 D2 3.14064 0.00038 0.00073 0.00716 0.00804 -3.13451 D3 3.11022 0.00111 -0.00058 0.01854 0.01799 3.12821 D4 0.00091 0.00007 0.00040 0.00274 0.00323 0.00414 D5 -0.05075 0.00054 -0.00019 0.00593 0.00574 -0.04501 D6 3.11110 -0.00037 -0.00014 -0.00160 -0.00173 3.10937 D7 3.08898 0.00084 0.00014 0.01034 0.01054 3.09953 D8 -0.03235 -0.00007 0.00020 0.00281 0.00307 -0.02928 D9 0.09920 -0.00205 0.00118 -0.03390 -0.03277 0.06642 D10 -3.10666 0.00091 0.00093 0.02626 0.02773 -3.07893 D11 -3.07481 -0.00099 0.00031 -0.01805 -0.01792 -3.09272 D12 0.00253 0.00197 0.00005 0.04211 0.04259 0.04511 D13 -0.08296 0.00131 -0.00130 0.01642 0.01503 -0.06793 D14 2.76165 0.00516 -0.00110 0.10362 0.10246 2.86410 D15 3.11744 -0.00160 -0.00087 -0.04008 -0.04041 3.07703 D16 -0.32114 0.00225 -0.00067 0.04711 0.04702 -0.27412 D17 2.78998 0.00265 0.00690 -0.09222 -0.08711 2.70287 D18 -0.67528 -0.00235 0.00495 -0.10351 -0.09661 -0.77189 D19 -0.41250 0.00558 0.00668 -0.03512 -0.02978 -0.44228 D20 2.40542 0.00058 0.00474 -0.04641 -0.03927 2.36615 D21 -0.00095 0.00044 0.00067 0.01258 0.01345 0.01250 D22 -3.13403 0.00084 0.00035 0.00969 0.01016 -3.12387 D23 -2.81099 -0.00535 0.00007 -0.08528 -0.08504 -2.89603 D24 0.33912 -0.00495 -0.00024 -0.08817 -0.08834 0.25078 D25 0.29711 -0.00218 -0.00477 -0.02172 -0.02609 0.27101 D26 2.58565 -0.00233 -0.00283 -0.03799 -0.04063 2.54502 D27 -1.70756 -0.00310 -0.00509 -0.03897 -0.04405 -1.75160 D28 3.12236 0.00285 -0.00445 0.07215 0.06804 -3.09279 D29 -0.87229 0.00269 -0.00251 0.05587 0.05350 -0.81878 D30 1.11769 0.00193 -0.00477 0.05490 0.05008 1.16778 D31 0.06743 -0.00156 -0.00011 -0.02384 -0.02390 0.04353 D32 -3.09445 -0.00063 -0.00015 -0.01622 -0.01637 -3.11082 D33 -3.08279 -0.00194 0.00022 -0.02084 -0.02051 -3.10330 D34 0.03851 -0.00101 0.00017 -0.01323 -0.01298 0.02553 D35 2.21138 0.00435 0.01444 0.00876 0.02425 2.23563 D36 -1.89950 0.00821 0.01811 0.02164 0.03967 -1.85983 D37 1.22806 0.00076 -0.00704 0.07091 0.06630 1.29435 D38 2.94346 0.00984 -0.00079 0.17252 0.17173 3.11519 D39 -2.28134 0.00543 -0.00582 0.06325 0.05804 -2.22330 D40 1.64335 0.01006 -0.00886 0.10549 0.09684 1.74019 D41 -0.31587 0.00870 -0.00658 0.08759 0.08138 -0.23449 D42 1.77968 -0.00460 -0.01267 0.02175 0.00962 1.78931 D43 -0.57881 0.00004 -0.01571 0.06399 0.04842 -0.53039 D44 -2.53803 -0.00133 -0.01343 0.04609 0.03296 -2.50507 Item Value Threshold Converged? Maximum Force 0.020571 0.000450 NO RMS Force 0.006137 0.000300 NO Maximum Displacement 0.180756 0.001800 NO RMS Displacement 0.053490 0.001200 NO Predicted change in Energy=-9.092863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.530496 9.833862 1.047854 2 6 0 -8.539724 8.898100 -0.003160 3 6 0 -7.393096 8.151551 -0.253587 4 6 0 -6.252434 8.273246 0.592996 5 6 0 -6.260005 9.200666 1.622957 6 6 0 -7.396264 9.998126 1.829331 7 1 0 -9.417065 10.432833 1.245764 8 1 0 -9.426558 8.773094 -0.620918 9 1 0 -5.387789 9.310000 2.261407 10 1 0 -7.389669 10.746666 2.621168 11 8 0 -5.810593 4.927474 -0.765317 12 8 0 -4.858242 6.646705 -2.260726 13 16 0 -5.684910 6.349180 -1.100640 14 6 0 -7.226429 7.184639 -1.370272 15 1 0 -7.132832 7.738385 -2.349780 16 1 0 -8.090324 6.497041 -1.547972 17 6 0 -5.261206 7.177763 0.445180 18 1 0 -4.193190 7.404732 0.562112 19 1 0 -5.438297 6.472757 1.302393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407254 0.000000 3 C 2.411969 1.390972 0.000000 4 C 2.798568 2.444901 1.425701 0.000000 5 C 2.426275 2.816544 2.430217 1.385996 0.000000 6 C 1.387145 2.423959 2.783594 2.410826 1.403431 7 H 1.088090 2.164473 3.398345 3.886491 3.409918 8 H 2.170934 1.087992 2.157827 3.434895 3.904466 9 H 3.409362 3.902899 3.418838 2.146174 1.086431 10 H 2.147095 3.409827 3.872835 3.394789 2.159325 11 O 5.895600 4.878002 3.627789 3.637915 4.915892 12 O 5.881337 4.870184 3.566322 3.568352 4.854961 13 S 4.985619 3.981384 2.623726 2.625361 3.984933 14 C 3.816583 2.555325 1.486500 2.447071 3.736008 15 H 4.229469 2.971685 2.152317 3.117870 4.322353 16 H 4.250463 2.890240 2.213360 3.334140 4.551312 17 C 4.255154 3.729511 2.445710 1.484745 2.544975 18 H 4.994882 4.630555 3.385632 2.235119 2.936409 19 H 4.574222 4.147964 3.010093 2.099482 2.866959 6 7 8 9 10 6 C 0.000000 7 H 2.147826 0.000000 8 H 3.409768 2.497864 0.000000 9 H 2.166606 4.304341 4.990764 0.000000 10 H 1.089662 2.469932 4.307555 2.490173 0.000000 11 O 5.912534 6.881865 5.280611 5.342879 6.915544 12 O 5.865334 6.885718 5.299058 5.274774 6.859351 13 S 4.982797 6.009228 4.483907 4.489777 6.007990 14 C 4.264037 4.710976 2.815189 4.592042 5.352222 15 H 4.758234 5.040407 3.052993 5.174765 5.816017 16 H 4.913806 5.005563 2.797386 5.452320 5.994327 17 C 3.798526 5.339250 4.586045 2.803772 4.690667 18 H 4.311754 6.076648 5.537158 2.818638 5.062185 19 H 4.066882 5.613912 4.989680 2.995365 4.879890 11 12 13 14 15 11 O 0.000000 12 O 2.469610 0.000000 13 S 1.466112 1.455233 0.000000 14 C 2.732280 2.586618 1.773972 0.000000 15 H 3.487128 2.524571 2.363625 1.129084 0.000000 16 H 2.876328 3.313121 2.451119 1.118339 1.760858 17 C 2.613604 2.786813 1.804338 2.675447 3.410145 18 H 3.242663 2.997551 2.470661 3.603205 4.151137 19 H 2.608050 3.614213 2.418813 3.293528 4.220383 16 17 18 19 16 H 0.000000 17 C 3.527031 0.000000 18 H 4.523716 1.098110 0.000000 19 H 3.893381 1.123925 1.722465 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 -3.123301 0.699087 -0.085138 2 6 0 -1.908088 1.407876 -0.120366 3 6 0 -0.713240 0.707845 0.010402 4 6 0 -0.715269 -0.715245 0.096614 5 6 0 -1.921285 -1.397391 0.131070 6 6 0 -3.125634 -0.679858 0.065443 7 1 0 -4.065122 1.236723 -0.173796 8 1 0 -1.905283 2.490140 -0.231824 9 1 0 -1.930062 -2.480666 0.213360 10 1 0 -4.072911 -1.215450 0.121749 11 8 0 2.612034 -0.059752 -1.220128 12 8 0 2.570703 0.068934 1.245781 13 16 0 1.811192 -0.007116 0.006806 14 6 0 0.638836 1.322832 0.068402 15 1 0 0.784214 1.843017 1.059918 16 1 0 0.833617 2.134417 -0.675959 17 6 0 0.608691 -1.344341 -0.139676 18 1 0 0.872592 -2.256315 0.412146 19 1 0 0.597731 -1.716288 -1.200215 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5509371 0.6656043 0.5934765 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 340.2495168598 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.008785 0.001271 -0.002100 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.924250912939E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-08 -V/T= 0.9973 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 -0.003814305 -0.002003656 -0.004470009 2 6 0.002788519 0.002369804 -0.002062049 3 6 -0.000298810 -0.002229285 -0.000681498 4 6 -0.006548094 -0.006858101 0.002425418 5 6 0.003902106 0.003482699 0.000752913 6 6 0.002998253 0.003118864 0.003793050 7 1 -0.001095721 -0.000016343 -0.000487152 8 1 -0.000010658 0.000232850 0.000186124 9 1 0.000542892 0.000514620 0.001729590 10 1 0.000472417 -0.000177366 0.000825133 11 8 -0.004601008 0.016983607 -0.002882991 12 8 0.000035166 0.004309650 0.012246783 13 16 0.005098944 -0.015908281 0.006023792 14 6 -0.002041322 -0.003599057 -0.012244057 15 1 -0.005089186 -0.000963384 0.003965763 16 1 0.004206223 0.004930642 0.004923945 17 6 0.001319473 -0.009988362 -0.009406962 18 1 -0.000723433 0.006715192 -0.002613151 19 1 0.002858545 -0.000914092 -0.002024645 ------------------------------------------------------------------- Cartesian Forces: Max 0.016983607 RMS 0.005227758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016734162 RMS 0.003305313 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= -1.07D-02 DEPred=-9.09D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-01 DXNew= 1.9222D+00 1.3403D+00 Trust test= 1.18D+00 RLast= 4.47D-01 DXMaxT set to 1.34D+00 ITU= 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00717 0.01008 0.01488 0.01838 0.01964 Eigenvalues --- 0.02020 0.02121 0.02124 0.02154 0.02203 Eigenvalues --- 0.02296 0.03280 0.03616 0.05445 0.06121 Eigenvalues --- 0.07062 0.08427 0.09801 0.10042 0.11847 Eigenvalues --- 0.13412 0.15938 0.15996 0.16000 0.16054 Eigenvalues --- 0.17835 0.19451 0.21995 0.22712 0.24028 Eigenvalues --- 0.25025 0.28301 0.31002 0.33656 0.33670 Eigenvalues --- 0.33703 0.33830 0.37165 0.38109 0.39889 Eigenvalues --- 0.40330 0.40744 0.40945 0.43607 0.47924 Eigenvalues --- 0.48730 0.52555 0.71652 0.75954 0.90536 Eigenvalues --- 0.99062 RFO step: Lambda=-9.24800432D-03 EMin= 7.16767067D-03 Quartic linear search produced a step of 0.72148. Iteration 1 RMS(Cart)= 0.08397651 RMS(Int)= 0.00543979 Iteration 2 RMS(Cart)= 0.00630206 RMS(Int)= 0.00185891 Iteration 3 RMS(Cart)= 0.00002553 RMS(Int)= 0.00185882 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00185882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65933 -0.00080 0.01573 -0.00784 0.00721 2.66653 R2 2.62132 0.00660 0.00966 0.01565 0.02447 2.64579 R3 2.05619 0.00080 0.00446 0.00153 0.00599 2.06218 R4 2.62856 -0.00157 0.00207 -0.01822 -0.01599 2.61257 R5 2.05601 -0.00012 -0.00108 0.00014 -0.00094 2.05507 R6 2.69418 0.00199 -0.01300 0.00655 -0.00380 2.69038 R7 2.80908 -0.00111 0.02153 0.01024 0.03210 2.84118 R8 2.61915 0.00566 0.01538 0.01516 0.03123 2.65038 R9 2.80576 0.00229 -0.01452 0.01450 0.00102 2.80678 R10 2.65210 0.00198 0.01525 -0.00091 0.01419 2.66629 R11 2.05306 0.00150 0.00698 0.00361 0.01058 2.06364 R12 2.05916 0.00048 0.00422 0.00305 0.00727 2.06643 R13 2.77055 -0.01673 -0.00546 -0.06956 -0.07502 2.69553 R14 2.74999 -0.00593 -0.01171 0.00723 -0.00317 2.74682 R15 4.88800 -0.00138 0.06312 0.10268 0.16401 5.05201 R16 3.40970 -0.01240 -0.01149 0.02652 0.01406 3.42376 R17 2.13366 -0.00433 -0.01026 0.01213 0.00187 2.13553 R18 2.11335 -0.00706 0.02293 -0.06858 -0.04564 2.06771 R19 2.07513 0.00041 -0.00868 -0.00617 -0.01485 2.06027 R20 2.12391 -0.00142 -0.01276 -0.00952 -0.02228 2.10163 A1 2.10002 0.00067 -0.00029 0.00117 0.00038 2.10040 A2 2.09041 -0.00125 -0.00138 -0.00698 -0.00812 2.08229 A3 2.09275 0.00059 0.00167 0.00580 0.00771 2.10046 A4 2.07824 0.00119 0.00830 0.00081 0.00954 2.08778 A5 2.10111 -0.00087 -0.00260 -0.00314 -0.00606 2.09505 A6 2.10370 -0.00031 -0.00546 0.00243 -0.00334 2.10035 A7 2.10227 0.00026 -0.00509 0.00811 0.00312 2.10539 A8 2.18558 -0.00085 0.01548 -0.01976 -0.00697 2.17861 A9 1.99533 0.00059 -0.00923 0.01173 0.00231 1.99764 A10 2.08749 0.00048 0.00714 -0.00404 0.00026 2.08775 A11 1.99549 0.00058 0.00650 0.02447 0.02755 2.02303 A12 2.17893 -0.00058 0.00220 -0.00483 -0.00883 2.17010 A13 2.08738 -0.00121 0.00282 -0.00579 -0.00139 2.08599 A14 2.09400 0.00164 0.00443 0.00776 0.01139 2.10538 A15 2.10179 -0.00044 -0.00723 -0.00199 -0.01001 2.09178 A16 2.10817 -0.00134 -0.01110 0.00025 -0.01086 2.09731 A17 2.08942 0.00138 0.00803 0.00476 0.01274 2.10216 A18 2.08552 -0.00004 0.00314 -0.00490 -0.00181 2.08371 A19 0.71969 0.00200 -0.00853 -0.05321 -0.06700 0.65269 A20 2.01450 0.00480 0.04801 0.01352 0.06249 2.07699 A21 1.84366 0.00272 0.00238 0.03248 0.03882 1.88248 A22 2.04393 -0.00862 -0.04281 -0.07555 -0.11905 1.92488 A23 2.09040 -0.00768 -0.02759 -0.05961 -0.08756 2.00284 A24 2.01826 0.00061 -0.05898 -0.00199 -0.06238 1.95588 A25 1.29475 0.00511 0.02341 0.11505 0.14070 1.43545 A26 1.80054 -0.00025 -0.03166 0.06003 0.02662 1.82716 A27 1.84143 -0.00073 0.02371 -0.05171 -0.03020 1.81123 A28 2.07854 -0.00305 -0.03371 -0.01179 -0.04539 2.03315 A29 1.85636 0.00195 0.00438 0.04801 0.05324 1.90960 A30 1.99823 0.00187 -0.00387 0.01568 0.00913 2.00735 A31 1.90537 -0.00092 0.00049 -0.00468 -0.00193 1.90344 A32 1.77387 0.00109 0.01053 0.01274 0.02361 1.79748 A33 3.81881 0.00036 -0.09064 0.05804 -0.03576 3.78304 A34 3.09530 0.00486 -0.00825 0.17507 0.16732 3.26262 A35 2.09649 -0.00155 0.00342 -0.07551 -0.06586 2.03063 A36 2.08724 0.00685 0.09441 0.03666 0.12984 2.21707 D1 -0.01044 0.00059 0.01644 0.01224 0.02835 0.01791 D2 -3.13451 0.00038 0.00580 0.00610 0.01129 -3.12322 D3 3.12821 0.00040 0.01298 0.00896 0.02208 -3.13290 D4 0.00414 0.00018 0.00233 0.00282 0.00502 0.00916 D5 -0.04501 0.00016 0.00414 0.00146 0.00596 -0.03905 D6 3.10937 -0.00010 -0.00125 -0.00835 -0.00913 3.10024 D7 3.09953 0.00036 0.00761 0.00477 0.01233 3.11186 D8 -0.02928 0.00010 0.00222 -0.00504 -0.00276 -0.03204 D9 0.06642 -0.00081 -0.02365 -0.01030 -0.03405 0.03237 D10 -3.07893 0.00087 0.02001 0.01405 0.03290 -3.04603 D11 -3.09272 -0.00060 -0.01293 -0.00421 -0.01697 -3.10969 D12 0.04511 0.00108 0.03072 0.02015 0.04998 0.09509 D13 -0.06793 0.00029 0.01084 -0.00514 0.00633 -0.06160 D14 2.86410 0.00256 0.07392 0.07007 0.14614 3.01024 D15 3.07703 -0.00121 -0.02916 -0.02690 -0.05402 3.02301 D16 -0.27412 0.00106 0.03392 0.04831 0.08579 -0.18833 D17 2.70287 -0.00015 -0.06285 -0.04526 -0.10667 2.59620 D18 -0.77189 -0.00231 -0.06970 -0.12356 -0.19277 -0.96466 D19 -0.44228 0.00144 -0.02148 -0.02223 -0.04339 -0.48567 D20 2.36615 -0.00073 -0.02833 -0.10053 -0.12949 2.23666 D21 0.01250 0.00042 0.00971 0.01850 0.02753 0.04003 D22 -3.12387 0.00035 0.00733 0.02364 0.03055 -3.09332 D23 -2.89603 -0.00226 -0.06136 -0.06886 -0.12954 -3.02557 D24 0.25078 -0.00234 -0.06373 -0.06372 -0.12652 0.12427 D25 0.27101 -0.00177 -0.01883 -0.03517 -0.05192 0.21909 D26 2.54502 -0.00237 -0.02931 -0.07268 -0.10082 2.44420 D27 -1.75160 -0.00127 -0.03178 -0.02766 -0.05891 -1.81051 D28 -3.09279 0.00079 0.04909 0.04496 0.09684 -2.99595 D29 -0.81878 0.00019 0.03860 0.00746 0.04794 -0.77084 D30 1.16778 0.00129 0.03614 0.05247 0.08986 1.25764 D31 0.04353 -0.00075 -0.01725 -0.01741 -0.03401 0.00952 D32 -3.11082 -0.00048 -0.01181 -0.00756 -0.01898 -3.12980 D33 -3.10330 -0.00067 -0.01480 -0.02254 -0.03695 -3.14025 D34 0.02553 -0.00040 -0.00937 -0.01269 -0.02191 0.00362 D35 2.23563 -0.00142 0.01749 -0.06541 -0.04423 2.19140 D36 -1.85983 -0.00095 0.02862 -0.07611 -0.04395 -1.90378 D37 1.29435 0.00307 0.04783 0.02888 0.07802 1.37237 D38 3.11519 0.00523 0.12390 -0.01152 0.10502 -3.06298 D39 -2.22330 0.00239 0.04187 0.09051 0.13201 -2.09129 D40 1.74019 0.00568 0.06986 0.13946 0.21064 1.95083 D41 -0.23449 0.00386 0.05871 0.11770 0.17712 -0.05737 D42 1.78931 0.00019 0.00694 0.10269 0.10806 1.89736 D43 -0.53039 0.00348 0.03493 0.15164 0.18669 -0.34370 D44 -2.50507 0.00166 0.02378 0.12988 0.15317 -2.35190 Item Value Threshold Converged? Maximum Force 0.016734 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.324417 0.001800 NO RMS Displacement 0.085725 0.001200 NO Predicted change in Energy=-7.769133D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.515752 9.860890 1.007180 2 6 0 -8.521774 8.907165 -0.032765 3 6 0 -7.417908 8.096895 -0.223237 4 6 0 -6.292348 8.188876 0.643677 5 6 0 -6.273521 9.161007 1.654459 6 6 0 -7.391753 10.003377 1.829727 7 1 0 -9.392994 10.492176 1.158079 8 1 0 -9.390905 8.812465 -0.679518 9 1 0 -5.400059 9.275833 2.299759 10 1 0 -7.370374 10.767952 2.611216 11 8 0 -5.918992 4.996097 -0.877538 12 8 0 -4.723871 6.757831 -2.152682 13 16 0 -5.678284 6.380390 -1.123386 14 6 0 -7.250231 7.127656 -1.360307 15 1 0 -7.304506 7.717123 -2.322933 16 1 0 -8.081307 6.418601 -1.421931 17 6 0 -5.240996 7.157006 0.454012 18 1 0 -4.207570 7.495948 0.530128 19 1 0 -5.315975 6.399532 1.264851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411068 0.000000 3 C 2.414718 1.382511 0.000000 4 C 2.805582 2.438002 1.423688 0.000000 5 C 2.436474 2.822374 2.442887 1.402523 0.000000 6 C 1.400093 2.438750 2.801788 2.430600 1.410939 7 H 1.091259 2.165501 3.397995 3.896640 3.427757 8 H 2.170262 1.087496 2.147778 3.426480 3.909861 9 H 3.423535 3.914292 3.439058 2.172616 1.092032 10 H 2.169698 3.432039 3.894988 3.418331 2.168120 11 O 5.827652 4.773318 3.505682 3.556308 4.887041 12 O 5.830271 4.851572 3.574029 3.511073 4.761406 13 S 4.970354 3.957206 2.604410 2.601963 3.975244 14 C 3.831071 2.558484 1.503485 2.461642 3.765274 15 H 4.141558 2.853560 2.136775 3.169825 4.355154 16 H 4.235407 2.883876 2.166480 3.255916 4.500339 17 C 4.282641 3.750135 2.465969 1.485284 2.554056 18 H 4.937708 4.573919 3.351860 2.199850 2.881786 19 H 4.720801 4.271905 3.084407 2.130942 2.948632 6 7 8 9 10 6 C 0.000000 7 H 2.166795 0.000000 8 H 3.422162 2.489618 0.000000 9 H 2.171887 4.327407 5.001765 0.000000 10 H 1.093508 2.505724 4.328443 2.491097 0.000000 11 O 5.879724 6.813172 5.163144 5.355432 6.898712 12 O 5.788846 6.834265 5.307819 5.159631 6.766075 13 S 4.978242 5.992574 4.460444 4.492096 6.005092 14 C 4.297222 4.717383 2.807942 4.629675 5.388803 15 H 4.741218 4.917331 2.872916 5.236962 5.801528 16 H 4.888699 4.997098 2.827862 5.404058 5.973990 17 C 3.823634 5.371979 4.609466 2.814518 4.714522 18 H 4.256193 6.021655 5.483012 2.778780 5.004025 19 H 4.197098 5.777821 5.119362 3.057975 5.011621 11 12 13 14 15 11 O 0.000000 12 O 2.481534 0.000000 13 S 1.426410 1.453553 0.000000 14 C 2.559064 2.673411 1.756575 0.000000 15 H 3.378283 2.758424 2.422884 1.130073 0.000000 16 H 2.644899 3.452746 2.421799 1.094187 1.761075 17 C 2.627210 2.687306 1.811778 2.707331 3.504743 18 H 3.340620 2.829991 2.478221 3.600996 4.216620 19 H 2.631177 3.486904 2.415639 3.341103 4.308421 16 17 18 19 16 H 0.000000 17 C 3.483069 0.000000 18 H 4.469569 1.090250 0.000000 19 H 3.855674 1.112137 1.723516 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 -3.112063 0.706957 0.007677 2 6 0 -1.889739 1.411251 -0.024023 3 6 0 -0.697603 0.711153 -0.027397 4 6 0 -0.692492 -0.712480 -0.038859 5 6 0 -1.907075 -1.410586 0.028267 6 6 0 -3.121107 -0.692230 0.057237 7 1 0 -4.050108 1.264528 0.001928 8 1 0 -1.888351 2.498540 -0.045193 9 1 0 -1.920212 -2.501889 0.065923 10 1 0 -4.066360 -1.238322 0.120803 11 8 0 2.567158 0.145790 -1.172607 12 8 0 2.509572 -0.156469 1.289777 13 16 0 1.808203 0.003368 0.026705 14 6 0 0.666370 1.337827 0.058189 15 1 0 0.714614 1.921229 1.024822 16 1 0 0.825242 2.085112 -0.725118 17 6 0 0.634624 -1.355345 -0.216503 18 1 0 0.828361 -2.244783 0.383506 19 1 0 0.726245 -1.732160 -1.258839 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5198222 0.6763848 0.5998920 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 340.8494521881 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999376 -0.035306 0.001130 -0.000422 Ang= -4.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.969729434547E-01 A.U. after 17 cycles NFock= 16 Conv=0.62D-08 -V/T= 0.9972 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 0.004925770 -0.002517566 0.000032051 2 6 -0.005242663 0.007939602 0.005286204 3 6 0.012221426 -0.006678712 -0.003517841 4 6 -0.002395944 0.008885416 0.011762037 5 6 -0.004398036 -0.001827026 -0.005482968 6 6 0.000498102 -0.004318890 -0.005043649 7 1 0.001590223 -0.000738145 -0.000062477 8 1 -0.000776037 0.000734654 -0.000219001 9 1 -0.002174656 -0.001309811 -0.001335395 10 1 -0.000618154 -0.002274066 -0.001887142 11 8 0.000519876 -0.021533994 0.002821107 12 8 -0.007154529 0.000932346 0.005518034 13 16 0.014560963 0.013658647 0.005079566 14 6 -0.002714073 0.025270519 -0.005055993 15 1 -0.000420476 -0.006358277 0.004296802 16 1 -0.003564520 -0.005508623 -0.000260837 17 6 -0.009768868 -0.008969779 -0.011036984 18 1 0.003683107 0.005203822 -0.002638710 19 1 0.001228489 -0.000590116 0.001745196 ------------------------------------------------------------------- Cartesian Forces: Max 0.025270519 RMS 0.007008641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021296653 RMS 0.004379534 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= -4.55D-03 DEPred=-7.77D-03 R= 5.85D-01 TightC=F SS= 1.41D+00 RLast= 7.19D-01 DXNew= 2.2542D+00 2.1577D+00 Trust test= 5.85D-01 RLast= 7.19D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00711 0.00920 0.01798 0.01840 0.02002 Eigenvalues --- 0.02016 0.02120 0.02151 0.02199 0.02232 Eigenvalues --- 0.02291 0.03377 0.04038 0.05310 0.06179 Eigenvalues --- 0.07250 0.08279 0.09325 0.10156 0.11483 Eigenvalues --- 0.13323 0.15946 0.15982 0.16000 0.16061 Eigenvalues --- 0.18321 0.20669 0.22000 0.22924 0.24400 Eigenvalues --- 0.25309 0.27486 0.32386 0.33661 0.33679 Eigenvalues --- 0.33719 0.33969 0.37204 0.38342 0.39977 Eigenvalues --- 0.40482 0.40698 0.41303 0.45668 0.47434 Eigenvalues --- 0.48588 0.53938 0.74162 0.78494 0.88960 Eigenvalues --- 0.98215 RFO step: Lambda=-7.51397143D-03 EMin= 7.10671583D-03 Quartic linear search produced a step of -0.23820. Iteration 1 RMS(Cart)= 0.06425224 RMS(Int)= 0.00405317 Iteration 2 RMS(Cart)= 0.00471217 RMS(Int)= 0.00078264 Iteration 3 RMS(Cart)= 0.00002600 RMS(Int)= 0.00078228 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66653 -0.00754 -0.00172 -0.01013 -0.01186 2.65467 R2 2.64579 -0.00796 -0.00583 -0.00845 -0.01424 2.63155 R3 2.06218 -0.00171 -0.00143 -0.00243 -0.00386 2.05832 R4 2.61257 0.00612 0.00381 0.01466 0.01842 2.63098 R5 2.05507 0.00069 0.00022 -0.00062 -0.00039 2.05468 R6 2.69038 -0.00074 0.00091 -0.00328 -0.00377 2.68661 R7 2.84118 -0.00514 -0.00765 0.00266 -0.00598 2.83519 R8 2.65038 -0.01139 -0.00744 -0.01762 -0.02504 2.62535 R9 2.80678 0.00347 -0.00024 -0.00601 -0.00639 2.80039 R10 2.66629 -0.00737 -0.00338 -0.00635 -0.00968 2.65661 R11 2.06364 -0.00267 -0.00252 -0.00194 -0.00446 2.05918 R12 2.06643 -0.00295 -0.00173 -0.00898 -0.01071 2.05572 R13 2.69553 0.02130 0.01787 0.00573 0.02360 2.71913 R14 2.74682 -0.00827 0.00076 -0.02756 -0.02695 2.71986 R15 5.05201 0.00365 -0.03907 -0.08072 -0.11921 4.93280 R16 3.42376 -0.01152 -0.00335 -0.04253 -0.04458 3.37919 R17 2.13553 -0.00696 -0.00044 -0.04988 -0.05033 2.08520 R18 2.06771 0.00629 0.01087 0.03804 0.04891 2.11663 R19 2.06027 0.00492 0.00354 0.01185 0.01539 2.07566 R20 2.10163 0.00159 0.00531 -0.00842 -0.00312 2.09852 A1 2.10040 0.00007 -0.00009 0.00457 0.00436 2.10476 A2 2.08229 0.00032 0.00193 -0.00663 -0.00463 2.07766 A3 2.10046 -0.00039 -0.00184 0.00204 0.00026 2.10073 A4 2.08778 -0.00220 -0.00227 0.00338 0.00090 2.08868 A5 2.09505 0.00030 0.00144 -0.01004 -0.00849 2.08656 A6 2.10035 0.00190 0.00080 0.00665 0.00755 2.10790 A7 2.10539 -0.00152 -0.00074 -0.01802 -0.01826 2.08713 A8 2.17861 -0.00036 0.00166 0.00357 0.00605 2.18465 A9 1.99764 0.00184 -0.00055 0.01343 0.01197 2.00961 A10 2.08775 -0.00091 -0.00006 0.01299 0.01306 2.10081 A11 2.02303 0.00350 -0.00656 -0.00049 -0.00711 2.01593 A12 2.17010 -0.00239 0.00210 -0.00610 -0.00367 2.16643 A13 2.08599 0.00175 0.00033 0.00099 0.00119 2.08718 A14 2.10538 -0.00152 -0.00271 0.00600 0.00324 2.10862 A15 2.09178 -0.00023 0.00238 -0.00684 -0.00450 2.08728 A16 2.09731 0.00279 0.00259 -0.00394 -0.00140 2.09590 A17 2.10216 -0.00180 -0.00303 0.00532 0.00229 2.10446 A18 2.08371 -0.00098 0.00043 -0.00136 -0.00092 2.08279 A19 0.65269 0.01186 0.01596 0.04509 0.06390 0.71659 A20 2.07699 -0.00196 -0.01489 0.04082 0.02692 2.10391 A21 1.88248 0.00279 -0.00925 0.02366 0.01352 1.89600 A22 1.92488 0.00286 0.02836 -0.06373 -0.03742 1.88746 A23 2.00284 -0.00252 0.02086 -0.04720 -0.02703 1.97581 A24 1.95588 0.00072 0.01486 -0.03439 -0.02055 1.93534 A25 1.43545 0.00211 -0.03351 0.04429 0.01079 1.44625 A26 1.82716 -0.00187 -0.00634 -0.05693 -0.06267 1.76449 A27 1.81123 0.00390 0.00719 0.02286 0.03224 1.84347 A28 2.03315 -0.00741 0.01081 -0.08042 -0.07040 1.96275 A29 1.90960 0.00398 -0.01268 0.03075 0.01708 1.92668 A30 2.00735 0.00120 -0.00217 -0.00255 -0.00495 2.00240 A31 1.90344 -0.00294 0.00046 0.00911 0.00800 1.91144 A32 1.79748 0.00140 -0.00562 0.02580 0.02054 1.81802 A33 3.78304 -0.00114 0.00852 -0.09133 -0.08322 3.69983 A34 3.26262 0.00024 -0.03986 -0.01264 -0.05188 3.21074 A35 2.03063 0.00521 0.01569 0.12728 0.14270 2.17333 A36 2.21707 -0.00019 -0.03093 0.03542 0.00220 2.21927 D1 0.01791 0.00028 -0.00675 0.00691 0.00026 0.01817 D2 -3.12322 0.00044 -0.00269 0.01242 0.00981 -3.11341 D3 -3.13290 0.00003 -0.00526 0.00457 -0.00069 -3.13360 D4 0.00916 0.00018 -0.00120 0.01008 0.00885 0.01801 D5 -0.03905 0.00004 -0.00142 0.00866 0.00716 -0.03190 D6 3.10024 -0.00008 0.00217 0.01612 0.01816 3.11840 D7 3.11186 0.00029 -0.00294 0.01107 0.00815 3.12000 D8 -0.03204 0.00017 0.00066 0.01853 0.01915 -0.01289 D9 0.03237 -0.00015 0.00811 -0.01023 -0.00207 0.03029 D10 -3.04603 0.00050 -0.00784 0.01004 0.00235 -3.04368 D11 -3.10969 -0.00031 0.00404 -0.01576 -0.01175 -3.12144 D12 0.09509 0.00034 -0.01190 0.00451 -0.00732 0.08777 D13 -0.06160 -0.00046 -0.00151 -0.00270 -0.00445 -0.06606 D14 3.01024 0.00232 -0.03481 0.09369 0.05858 3.06882 D15 3.02301 -0.00111 0.01287 -0.02119 -0.00852 3.01449 D16 -0.18833 0.00168 -0.02044 0.07521 0.05451 -0.13382 D17 2.59620 0.00332 0.02541 -0.06638 -0.04206 2.55413 D18 -0.96466 -0.00169 0.04592 -0.17220 -0.12547 -1.09013 D19 -0.48567 0.00404 0.01034 -0.04621 -0.03684 -0.52251 D20 2.23666 -0.00098 0.03084 -0.15203 -0.12025 2.11641 D21 0.04003 0.00096 -0.00656 0.01875 0.01249 0.05251 D22 -3.09332 0.00060 -0.00728 -0.00372 -0.01078 -3.10410 D23 -3.02557 -0.00233 0.03086 -0.08660 -0.05619 -3.08176 D24 0.12427 -0.00269 0.03014 -0.10907 -0.07945 0.04481 D25 0.21909 -0.00498 0.01237 -0.08319 -0.07055 0.14854 D26 2.44420 -0.00534 0.02402 -0.12348 -0.09923 2.34497 D27 -1.81051 -0.00538 0.01403 -0.11919 -0.10562 -1.91613 D28 -2.99595 -0.00196 -0.02307 0.01917 -0.00411 -3.00005 D29 -0.77084 -0.00233 -0.01142 -0.02112 -0.03279 -0.80363 D30 1.25764 -0.00236 -0.02140 -0.01683 -0.03918 1.21846 D31 0.00952 -0.00071 0.00810 -0.02124 -0.01330 -0.00379 D32 -3.12980 -0.00059 0.00452 -0.02863 -0.02418 3.12921 D33 -3.14025 -0.00035 0.00880 0.00111 0.00971 -3.13054 D34 0.00362 -0.00023 0.00522 -0.00628 -0.00116 0.00246 D35 2.19140 0.00394 0.01054 0.06105 0.07003 2.26143 D36 -1.90378 0.00894 0.01047 0.06923 0.07619 -1.82759 D37 1.37237 -0.00497 -0.01858 0.06405 0.04505 1.41743 D38 -3.06298 0.00150 -0.02501 0.24871 0.22452 -2.83846 D39 -2.09129 -0.00596 -0.03144 -0.01221 -0.04443 -2.13572 D40 1.95083 -0.00025 -0.05018 0.07584 0.02482 1.97565 D41 -0.05737 -0.00073 -0.04219 0.03880 -0.00353 -0.06090 D42 1.89736 -0.00773 -0.02574 -0.03577 -0.06149 1.83587 D43 -0.34370 -0.00202 -0.04447 0.05228 0.00775 -0.33595 D44 -2.35190 -0.00250 -0.03649 0.01524 -0.02060 -2.37250 Item Value Threshold Converged? Maximum Force 0.021297 0.000450 NO RMS Force 0.004380 0.000300 NO Maximum Displacement 0.286453 0.001800 NO RMS Displacement 0.065198 0.001200 NO Predicted change in Energy=-5.255097D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.491169 9.891049 1.000161 2 6 0 -8.510458 8.956597 -0.048583 3 6 0 -7.423989 8.105918 -0.233808 4 6 0 -6.323128 8.167761 0.663687 5 6 0 -6.292218 9.122389 1.672552 6 6 0 -7.386418 9.988549 1.842319 7 1 0 -9.349827 10.546384 1.140287 8 1 0 -9.370673 8.912917 -0.712146 9 1 0 -5.436353 9.198870 2.342649 10 1 0 -7.362833 10.726820 2.640937 11 8 0 -5.812995 4.943893 -0.863540 12 8 0 -4.775807 6.842196 -2.115621 13 16 0 -5.674972 6.356114 -1.102319 14 6 0 -7.260809 7.148989 -1.377757 15 1 0 -7.367143 7.565539 -2.394005 16 1 0 -8.074713 6.379506 -1.373902 17 6 0 -5.260906 7.158723 0.441050 18 1 0 -4.253569 7.595195 0.476194 19 1 0 -5.261140 6.409413 1.260635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404791 0.000000 3 C 2.418315 1.392257 0.000000 4 C 2.789863 2.431872 1.421694 0.000000 5 C 2.424527 2.812540 2.438919 1.389273 0.000000 6 C 1.392555 2.429795 2.802858 2.415580 1.405818 7 H 1.089216 2.155314 3.398951 3.878904 3.414679 8 H 2.159228 1.087287 2.160934 3.425742 3.899686 9 H 3.407828 3.902155 3.432692 2.160665 1.089672 10 H 2.159583 3.418224 3.890633 3.396952 2.158282 11 O 5.926242 4.903290 3.604201 3.603606 4.911339 12 O 5.727785 4.763502 3.485840 3.446139 4.674296 13 S 4.984691 3.989091 2.622057 2.611694 3.966507 14 C 3.832385 2.568223 1.500320 2.466705 3.759902 15 H 4.265184 2.956892 2.227485 3.286657 4.485101 16 H 4.259172 2.930485 2.168814 3.227642 4.470076 17 C 4.267647 3.745889 2.455919 1.481905 2.536965 18 H 4.847962 4.499990 3.288845 2.155472 2.814193 19 H 4.756335 4.331312 3.128802 2.139148 2.931389 6 7 8 9 10 6 C 0.000000 7 H 2.158472 0.000000 8 H 3.408745 2.469850 0.000000 9 H 2.162563 4.310075 4.989231 0.000000 10 H 1.087838 2.496528 4.308692 2.476879 0.000000 11 O 5.936824 6.921879 5.332274 5.341005 6.937261 12 O 5.690352 6.726336 5.231675 5.085903 6.663921 13 S 4.979409 6.007678 4.510841 4.472807 5.996991 14 C 4.295086 4.716655 2.829489 4.622995 5.381560 15 H 4.880347 5.030675 2.942484 5.369508 5.945111 16 H 4.882931 5.030898 2.921576 5.359339 5.960272 17 C 3.806477 5.355787 4.614894 2.794470 4.689234 18 H 4.172431 5.926413 5.416022 2.730276 4.915354 19 H 4.203020 5.817764 5.200737 2.997087 4.996234 11 12 13 14 15 11 O 0.000000 12 O 2.499404 0.000000 13 S 1.438900 1.439290 0.000000 14 C 2.687570 2.610326 1.794267 0.000000 15 H 3.410385 2.704763 2.448388 1.103440 0.000000 16 H 2.727054 3.412771 2.415173 1.120070 1.716957 17 C 2.629111 2.621465 1.788188 2.703289 3.555175 18 H 3.355010 2.749045 2.459148 3.560861 4.234768 19 H 2.639016 3.438307 2.399509 3.392162 4.373587 16 17 18 19 16 H 0.000000 17 C 3.437839 0.000000 18 H 4.416095 1.098394 0.000000 19 H 3.854590 1.110488 1.742591 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 -3.119216 0.682157 -0.007278 2 6 0 -1.915425 1.405191 -0.046590 3 6 0 -0.701629 0.723234 -0.050038 4 6 0 -0.695304 -0.698446 -0.051150 5 6 0 -1.888024 -1.406164 0.030297 6 6 0 -3.108741 -0.709180 0.050013 7 1 0 -4.062998 1.225886 -0.012561 8 1 0 -1.942983 2.491981 -0.064510 9 1 0 -1.889604 -2.495282 0.065043 10 1 0 -4.040675 -1.267905 0.102145 11 8 0 2.658063 0.026681 -1.153465 12 8 0 2.398893 -0.071694 1.330518 13 16 0 1.819141 0.004467 0.015360 14 6 0 0.651365 1.366627 0.030065 15 1 0 0.818269 2.072486 0.861621 16 1 0 0.831391 2.029394 -0.854745 17 6 0 0.641244 -1.330498 -0.152101 18 1 0 0.772324 -2.151667 0.565512 19 1 0 0.766767 -1.813785 -1.143999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5241865 0.6757274 0.6003595 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 340.9535583851 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999796 0.019531 0.004977 -0.001016 Ang= 2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.984171649812E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9971 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 -0.001099124 -0.000243720 -0.000817081 2 6 0.000606710 -0.000819334 -0.001310924 3 6 0.003347677 0.001735257 -0.011196774 4 6 -0.003171440 0.001422393 -0.001812367 5 6 -0.002060497 0.001820904 0.004443797 6 6 0.001636385 -0.002053416 -0.000385312 7 1 0.000180503 0.000415664 0.000362062 8 1 -0.000036415 -0.000528963 -0.000903295 9 1 -0.000131264 -0.000531029 -0.000670106 10 1 -0.000332955 0.000677062 0.000077351 11 8 -0.003583483 -0.005114079 -0.001281137 12 8 0.004880176 -0.003649395 -0.006306203 13 16 0.000541999 0.022999889 0.003690901 14 6 -0.006437380 -0.018302988 0.012048100 15 1 0.002444158 0.006851448 0.003062483 16 1 0.000699039 0.003592022 0.000942626 17 6 -0.003069705 -0.009454392 0.000111791 18 1 0.003821923 0.001130339 -0.002851158 19 1 0.001763692 0.000052339 0.002795245 ------------------------------------------------------------------- Cartesian Forces: Max 0.022999889 RMS 0.005280112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010730764 RMS 0.002917906 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= -1.44D-03 DEPred=-5.26D-03 R= 2.75D-01 Trust test= 2.75D-01 RLast= 4.73D-01 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.01227 0.01796 0.01839 0.02012 Eigenvalues --- 0.02035 0.02118 0.02149 0.02201 0.02283 Eigenvalues --- 0.02447 0.03442 0.04549 0.05606 0.06260 Eigenvalues --- 0.07804 0.08498 0.09866 0.10922 0.11513 Eigenvalues --- 0.13497 0.15977 0.15999 0.16003 0.16053 Eigenvalues --- 0.18225 0.20652 0.22001 0.22980 0.24347 Eigenvalues --- 0.25012 0.27252 0.32052 0.33649 0.33670 Eigenvalues --- 0.33711 0.33849 0.37151 0.38576 0.39771 Eigenvalues --- 0.40414 0.40700 0.41541 0.45585 0.48001 Eigenvalues --- 0.48876 0.53098 0.70632 0.77425 0.89625 Eigenvalues --- 0.98000 RFO step: Lambda=-3.41595715D-03 EMin= 7.32437662D-03 Quartic linear search produced a step of -0.40224. Iteration 1 RMS(Cart)= 0.05285812 RMS(Int)= 0.00421743 Iteration 2 RMS(Cart)= 0.00463146 RMS(Int)= 0.00194900 Iteration 3 RMS(Cart)= 0.00003436 RMS(Int)= 0.00194870 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00194870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65467 0.00003 0.00477 -0.00524 -0.00037 2.65430 R2 2.63155 0.00133 0.00573 -0.00703 -0.00128 2.63027 R3 2.05832 0.00015 0.00155 -0.00136 0.00019 2.05851 R4 2.63098 -0.00188 -0.00741 0.00640 -0.00092 2.63006 R5 2.05468 0.00060 0.00016 0.00284 0.00300 2.05767 R6 2.68661 -0.00239 0.00152 -0.00458 -0.00278 2.68384 R7 2.83519 -0.01073 0.00241 -0.02122 -0.01760 2.81759 R8 2.62535 0.00220 0.01007 -0.01034 -0.00037 2.62497 R9 2.80039 0.00333 0.00257 0.01316 0.01486 2.81525 R10 2.65661 -0.00080 0.00389 -0.00458 -0.00078 2.65583 R11 2.05918 -0.00055 0.00179 -0.00418 -0.00239 2.05680 R12 2.05572 0.00051 0.00431 -0.00354 0.00077 2.05649 R13 2.71913 0.00515 -0.00949 0.03900 0.02950 2.74863 R14 2.71986 0.00220 0.01084 -0.01035 -0.00163 2.71824 R15 4.93280 0.00064 0.04795 -0.06540 -0.01583 4.91697 R16 3.37919 -0.00139 0.01793 -0.02322 -0.00646 3.37273 R17 2.08520 -0.00047 0.02024 -0.02549 -0.00524 2.07996 R18 2.11663 -0.00297 -0.01967 0.01774 -0.00194 2.11469 R19 2.07566 0.00386 -0.00619 0.01993 0.01374 2.08940 R20 2.09852 0.00203 0.00125 0.00966 0.01091 2.10943 A1 2.10476 -0.00025 -0.00175 -0.00029 -0.00195 2.10281 A2 2.07766 0.00069 0.00186 -0.00001 0.00180 2.07945 A3 2.10073 -0.00043 -0.00011 0.00036 0.00020 2.10092 A4 2.08868 -0.00075 -0.00036 -0.00566 -0.00585 2.08283 A5 2.08656 0.00125 0.00342 0.00120 0.00452 2.09108 A6 2.10790 -0.00050 -0.00304 0.00450 0.00137 2.10927 A7 2.08713 0.00180 0.00734 0.00344 0.01006 2.09719 A8 2.18465 -0.00268 -0.00243 0.00388 0.00051 2.18516 A9 2.00961 0.00100 -0.00481 -0.00552 -0.00916 2.00045 A10 2.10081 -0.00004 -0.00525 0.00011 -0.00474 2.09607 A11 2.01593 -0.00424 0.00286 -0.01163 -0.00933 2.00659 A12 2.16643 0.00427 0.00148 0.01184 0.01396 2.18039 A13 2.08718 -0.00128 -0.00048 -0.00159 -0.00228 2.08490 A14 2.10862 -0.00004 -0.00130 -0.00153 -0.00269 2.10593 A15 2.08728 0.00133 0.00181 0.00310 0.00505 2.09233 A16 2.09590 0.00060 0.00056 0.00559 0.00606 2.10196 A17 2.10446 -0.00081 -0.00092 -0.00363 -0.00450 2.09996 A18 2.08279 0.00022 0.00037 -0.00195 -0.00153 2.08126 A19 0.71659 -0.00849 -0.02570 0.02632 -0.00004 0.71655 A20 2.10391 -0.00257 -0.01083 -0.01844 -0.02814 2.07577 A21 1.89600 -0.00034 -0.00544 -0.00364 -0.00723 1.88877 A22 1.88746 0.00231 0.01505 0.03980 0.05115 1.93861 A23 1.97581 0.00178 0.01087 0.00279 0.00641 1.98222 A24 1.93534 -0.00029 0.00826 -0.01341 -0.01101 1.92432 A25 1.44625 -0.00354 -0.00434 -0.01217 -0.02068 1.42557 A26 1.76449 0.00389 0.02521 -0.01828 0.00647 1.77096 A27 1.84347 -0.00347 -0.01297 0.02852 0.01331 1.85678 A28 1.96275 0.00435 0.02832 -0.02946 -0.00059 1.96216 A29 1.92668 -0.00146 -0.00687 0.01035 0.00436 1.93104 A30 2.00240 -0.00369 0.00199 -0.02916 -0.02630 1.97610 A31 1.91144 0.00515 -0.00322 0.00998 0.00743 1.91887 A32 1.81802 -0.00062 -0.00826 0.01070 0.00210 1.82012 A33 3.69983 0.00360 0.03347 -0.03168 -0.00454 3.69529 A34 3.21074 0.00035 0.02087 -0.03045 -0.01421 3.19653 A35 2.17333 -0.00748 -0.05740 -0.16316 -0.22378 1.94955 A36 2.21927 0.00227 -0.00088 0.10583 0.09590 2.31517 D1 0.01817 -0.00056 -0.00010 -0.00494 -0.00527 0.01290 D2 -3.11341 -0.00094 -0.00394 -0.01042 -0.01439 -3.12780 D3 -3.13360 -0.00007 0.00028 0.00129 0.00139 -3.13220 D4 0.01801 -0.00045 -0.00356 -0.00418 -0.00773 0.01028 D5 -0.03190 0.00041 -0.00288 0.01647 0.01344 -0.01845 D6 3.11840 0.00033 -0.00730 0.01539 0.00817 3.12657 D7 3.12000 -0.00010 -0.00328 0.01016 0.00669 3.12669 D8 -0.01289 -0.00018 -0.00770 0.00908 0.00141 -0.01148 D9 0.03029 -0.00013 0.00083 -0.01735 -0.01603 0.01426 D10 -3.04368 -0.00235 -0.00095 -0.05080 -0.05190 -3.09558 D11 -3.12144 0.00027 0.00472 -0.01183 -0.00679 -3.12823 D12 0.08777 -0.00195 0.00294 -0.04527 -0.04266 0.04511 D13 -0.06606 0.00102 0.00179 0.02841 0.02972 -0.03634 D14 3.06882 -0.00025 -0.02356 0.07796 0.05325 3.12207 D15 3.01449 0.00287 0.00343 0.05892 0.06223 3.07672 D16 -0.13382 0.00160 -0.02193 0.10848 0.08576 -0.04806 D17 2.55413 -0.00472 0.01692 -0.09493 -0.07727 2.47686 D18 -1.09013 0.00295 0.05047 0.08990 0.13645 -0.95368 D19 -0.52251 -0.00688 0.01482 -0.12735 -0.11203 -0.63453 D20 2.11641 0.00078 0.04837 0.05749 0.10169 2.21811 D21 0.05251 -0.00126 -0.00502 -0.01701 -0.02178 0.03073 D22 -3.10410 -0.00070 0.00434 -0.01797 -0.01357 -3.11767 D23 -3.08176 0.00016 0.02260 -0.07094 -0.04770 -3.12945 D24 0.04481 0.00072 0.03196 -0.07190 -0.03948 0.00533 D25 0.14854 0.00471 0.02838 -0.05094 -0.02269 0.12585 D26 2.34497 0.00039 0.03991 -0.08631 -0.04674 2.29823 D27 -1.91613 0.00135 0.04248 -0.08446 -0.04167 -1.95780 D28 -3.00005 0.00336 0.00165 0.00066 0.00206 -2.99799 D29 -0.80363 -0.00096 0.01319 -0.03471 -0.02199 -0.82562 D30 1.21846 0.00000 0.01576 -0.03286 -0.01693 1.20153 D31 -0.00379 0.00051 0.00535 -0.00540 0.00014 -0.00365 D32 3.12921 0.00058 0.00972 -0.00434 0.00535 3.13456 D33 -3.13054 -0.00003 -0.00391 -0.00441 -0.00794 -3.13848 D34 0.00246 0.00004 0.00047 -0.00335 -0.00273 -0.00028 D35 2.26143 -0.00662 -0.02817 0.01548 -0.01141 2.25002 D36 -1.82759 -0.00701 -0.03065 0.03332 0.00354 -1.82405 D37 1.41743 0.00479 -0.01812 0.05744 0.04109 1.45851 D38 -2.83846 -0.00548 -0.09031 -0.08171 -0.17805 -3.01651 D39 -2.13572 0.00199 0.01787 -0.05066 -0.03292 -2.16864 D40 1.97565 0.00144 -0.00998 -0.01521 -0.02485 1.95079 D41 -0.06090 0.00098 0.00142 -0.01738 -0.01616 -0.07706 D42 1.83587 0.00383 0.02474 -0.05414 -0.02991 1.80595 D43 -0.33595 0.00328 -0.00312 -0.01869 -0.02185 -0.35780 D44 -2.37250 0.00281 0.00829 -0.02086 -0.01316 -2.38566 Item Value Threshold Converged? Maximum Force 0.010731 0.000450 NO RMS Force 0.002918 0.000300 NO Maximum Displacement 0.262305 0.001800 NO RMS Displacement 0.054407 0.001200 NO Predicted change in Energy=-3.143622D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.483980 9.904505 0.965194 2 6 0 -8.496060 8.963483 -0.077507 3 6 0 -7.418394 8.095196 -0.224944 4 6 0 -6.327311 8.151564 0.682469 5 6 0 -6.311690 9.102599 1.694804 6 6 0 -7.399805 9.981006 1.834698 7 1 0 -9.333066 10.576644 1.083061 8 1 0 -9.344091 8.921780 -0.759231 9 1 0 -5.469866 9.168444 2.381559 10 1 0 -7.386999 10.720413 2.633068 11 8 0 -5.717739 4.918157 -0.873949 12 8 0 -4.827845 6.844756 -2.179848 13 16 0 -5.653116 6.351979 -1.109718 14 6 0 -7.269348 7.087408 -1.313635 15 1 0 -7.378033 7.646972 -2.255199 16 1 0 -8.165743 6.418394 -1.347650 17 6 0 -5.249751 7.153528 0.433079 18 1 0 -4.242809 7.610195 0.436893 19 1 0 -5.213476 6.399796 1.255647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404597 0.000000 3 C 2.413607 1.391770 0.000000 4 C 2.793556 2.437263 1.420225 0.000000 5 C 2.427803 2.816365 2.434151 1.389076 0.000000 6 C 1.391878 2.427685 2.792624 2.413448 1.405405 7 H 1.089317 2.156336 3.396237 3.882789 3.416980 8 H 2.163142 1.088872 2.162639 3.431136 3.905181 9 H 3.410683 3.904723 3.426731 2.157814 1.088409 10 H 2.156589 3.415265 3.880848 3.395108 2.157302 11 O 5.991511 4.971726 3.661560 3.639909 4.945789 12 O 5.711451 4.729127 3.477959 3.485543 4.723619 13 S 4.993946 3.995966 2.633978 2.627733 3.983086 14 C 3.821574 2.559784 1.491006 2.450366 3.745505 15 H 4.085402 2.779484 2.079536 3.160463 4.342633 16 H 4.195652 2.863538 2.151898 3.241157 4.460829 17 C 4.279166 3.751688 2.454129 1.489768 2.553144 18 H 4.850823 4.492898 3.279877 2.167610 2.844271 19 H 4.802452 4.373231 3.150904 2.153567 2.950267 6 7 8 9 10 6 C 0.000000 7 H 2.158064 0.000000 8 H 3.410378 2.476437 0.000000 9 H 2.164250 4.312011 4.993498 0.000000 10 H 1.088247 2.492062 4.309639 2.479367 0.000000 11 O 5.983190 6.994209 5.403016 5.359544 6.982247 12 O 5.706805 6.698551 5.169976 5.159278 6.688359 13 S 4.989022 6.016487 4.511099 4.489440 6.008162 14 C 4.278075 4.709337 2.824330 4.606876 5.365541 15 H 4.709082 4.852743 2.780007 5.239800 5.774191 16 H 4.837996 4.956011 2.828724 5.360740 5.912692 17 C 3.818626 5.367836 4.616485 2.811568 4.704301 18 H 4.188224 5.926894 5.401300 2.777685 4.937871 19 H 4.235611 5.869146 5.242338 2.999804 5.028839 11 12 13 14 15 11 O 0.000000 12 O 2.491800 0.000000 13 S 1.454513 1.438429 0.000000 14 C 2.703048 2.601949 1.787357 0.000000 15 H 3.480066 2.674451 2.442227 1.100666 0.000000 16 H 2.909954 3.466395 2.524741 1.119045 1.718585 17 C 2.631391 2.664720 1.784770 2.670983 3.464089 18 H 3.337783 2.788458 2.442146 3.535193 4.132595 19 H 2.642861 3.485588 2.406350 3.361641 4.308920 16 17 18 19 16 H 0.000000 17 C 3.494914 0.000000 18 H 4.471509 1.105663 0.000000 19 H 3.936163 1.116264 1.754314 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 -3.123067 0.684462 0.006758 2 6 0 -1.917815 1.403079 -0.055298 3 6 0 -0.711109 0.710018 -0.078705 4 6 0 -0.703312 -0.710029 -0.057578 5 6 0 -1.898794 -1.411925 0.030165 6 6 0 -3.113890 -0.706366 0.060048 7 1 0 -4.065996 1.229815 0.016001 8 1 0 -1.937335 2.491408 -0.083604 9 1 0 -1.902228 -2.499622 0.069397 10 1 0 -4.048767 -1.259925 0.122167 11 8 0 2.714807 -0.052558 -1.122066 12 8 0 2.393419 0.056658 1.346506 13 16 0 1.824226 0.003731 0.026545 14 6 0 0.640953 1.338472 -0.087353 15 1 0 0.661390 2.014462 0.781029 16 1 0 0.725833 2.063349 -0.935651 17 6 0 0.649119 -1.332380 -0.112509 18 1 0 0.785089 -2.114424 0.657173 19 1 0 0.796081 -1.869541 -1.079930 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5398652 0.6704247 0.5964473 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 340.6806422725 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 0.018100 0.001597 -0.001412 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) = -0.983634922053E-01 A.U. after 16 cycles NFock= 15 Conv=0.84D-08 -V/T= 0.9971 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 -0.001581721 -0.000453248 -0.001787564 2 6 -0.000456220 -0.000364373 0.000011573 3 6 0.003334689 -0.002049825 0.005580771 4 6 0.001242098 -0.000636650 -0.003176493 5 6 -0.000641234 0.001207717 0.002915675 6 6 0.002119425 -0.001010399 0.001068167 7 1 0.000218244 0.000421855 0.000253126 8 1 0.000555070 -0.000254506 -0.000032944 9 1 0.000138448 -0.000177934 0.000004118 10 1 -0.000232970 0.000535710 0.000302177 11 8 -0.002268230 0.008426306 -0.001996124 12 8 0.006018477 0.000890866 -0.003535213 13 16 -0.013630787 -0.001653994 0.007117170 14 6 -0.010952662 0.001878313 0.001952391 15 1 0.003359412 -0.001877551 -0.010839889 16 1 0.010076299 -0.002954521 0.001721008 17 6 0.001448242 -0.004776818 0.001157584 18 1 0.000255760 0.000715627 -0.000646842 19 1 0.000997660 0.002133424 -0.000068692 ------------------------------------------------------------------- Cartesian Forces: Max 0.013630787 RMS 0.003878403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233726 RMS 0.002911875 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 16 18 17 DE= 5.37D-05 DEPred=-3.14D-03 R=-1.71D-02 Trust test=-1.71D-02 RLast= 4.27D-01 DXMaxT set to 1.08D+00 ITU= -1 0 1 1 1 -1 0 -1 1 0 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 -0.50091. Iteration 1 RMS(Cart)= 0.02755973 RMS(Int)= 0.00108235 Iteration 2 RMS(Cart)= 0.00097378 RMS(Int)= 0.00050392 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00050392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65430 0.00033 0.00018 0.00000 0.00017 2.65447 R2 2.63027 0.00240 0.00064 0.00000 0.00065 2.63091 R3 2.05851 0.00012 -0.00010 0.00000 -0.00010 2.05842 R4 2.63006 -0.00051 0.00046 0.00000 0.00044 2.63051 R5 2.05767 -0.00040 -0.00150 0.00000 -0.00150 2.05617 R6 2.68384 -0.00025 0.00139 0.00000 0.00142 2.68526 R7 2.81759 0.00374 0.00882 0.00000 0.00861 2.82620 R8 2.62497 0.00202 0.00019 0.00000 0.00020 2.62517 R9 2.81525 -0.00283 -0.00744 0.00000 -0.00724 2.80802 R10 2.65583 -0.00070 0.00039 0.00000 0.00041 2.65624 R11 2.05680 0.00010 0.00120 0.00000 0.00120 2.05799 R12 2.05649 0.00058 -0.00039 0.00000 -0.00039 2.05610 R13 2.74863 -0.00853 -0.01478 0.00000 -0.01478 2.73385 R14 2.71824 0.00923 0.00081 0.00000 0.00131 2.71954 R15 4.91697 -0.00592 0.00793 0.00000 0.00752 4.92449 R16 3.37273 -0.00129 0.00324 0.00000 0.00340 3.37613 R17 2.07996 0.00799 0.00263 0.00000 0.00263 2.08258 R18 2.11469 -0.00636 0.00097 0.00000 0.00097 2.11566 R19 2.08940 0.00053 -0.00688 0.00000 -0.00688 2.08252 R20 2.10943 -0.00146 -0.00547 0.00000 -0.00547 2.10397 A1 2.10281 0.00035 0.00098 0.00000 0.00097 2.10378 A2 2.07945 0.00031 -0.00090 0.00000 -0.00090 2.07856 A3 2.10092 -0.00067 -0.00010 0.00000 -0.00009 2.10083 A4 2.08283 -0.00008 0.00293 0.00000 0.00290 2.08573 A5 2.09108 0.00050 -0.00227 0.00000 -0.00225 2.08883 A6 2.10927 -0.00042 -0.00069 0.00000 -0.00067 2.10861 A7 2.09719 -0.00030 -0.00504 0.00000 -0.00492 2.09227 A8 2.18516 -0.00042 -0.00025 0.00000 -0.00006 2.18510 A9 2.00045 0.00073 0.00459 0.00000 0.00439 2.00484 A10 2.09607 0.00128 0.00238 0.00000 0.00231 2.09837 A11 2.00659 -0.00287 0.00467 0.00000 0.00490 2.01150 A12 2.18039 0.00162 -0.00699 0.00000 -0.00709 2.17330 A13 2.08490 -0.00114 0.00114 0.00000 0.00118 2.08609 A14 2.10593 0.00037 0.00135 0.00000 0.00133 2.10726 A15 2.09233 0.00076 -0.00253 0.00000 -0.00255 2.08978 A16 2.10196 -0.00012 -0.00304 0.00000 -0.00300 2.09896 A17 2.09996 -0.00025 0.00225 0.00000 0.00224 2.10220 A18 2.08126 0.00037 0.00077 0.00000 0.00075 2.08201 A19 0.71655 -0.00699 0.00002 0.00000 0.00003 0.71658 A20 2.07577 0.00025 0.01409 0.00000 0.01368 2.08946 A21 1.88877 -0.00016 0.00362 0.00000 0.00316 1.89193 A22 1.93861 -0.00450 -0.02562 0.00000 -0.02445 1.91416 A23 1.98222 -0.00115 -0.00321 0.00000 -0.00131 1.98091 A24 1.92432 0.00223 0.00552 0.00000 0.00716 1.93148 A25 1.42557 -0.00254 0.01036 0.00000 0.01143 1.43700 A26 1.77096 0.00042 -0.00324 0.00000 -0.00317 1.76779 A27 1.85678 -0.00351 -0.00667 0.00000 -0.00628 1.85050 A28 1.96216 0.00360 0.00029 0.00000 0.00024 1.96241 A29 1.93104 -0.00223 -0.00219 0.00000 -0.00234 1.92870 A30 1.97610 0.00017 0.01318 0.00000 0.01305 1.98915 A31 1.91887 0.00273 -0.00372 0.00000 -0.00380 1.91507 A32 1.82012 -0.00066 -0.00105 0.00000 -0.00101 1.81911 A33 3.69529 0.00265 0.00227 0.00000 0.00399 3.69927 A34 3.19653 -0.00212 0.00712 0.00000 0.00826 3.20479 A35 1.94955 0.00856 0.11209 0.00000 0.11299 2.06254 A36 2.31517 -0.00291 -0.04804 0.00000 -0.04567 2.26950 D1 0.01290 -0.00043 0.00264 0.00000 0.00269 0.01559 D2 -3.12780 0.00011 0.00721 0.00000 0.00723 -3.12057 D3 -3.13220 -0.00041 -0.00070 0.00000 -0.00066 -3.13286 D4 0.01028 0.00013 0.00387 0.00000 0.00388 0.01416 D5 -0.01845 -0.00007 -0.00673 0.00000 -0.00670 -0.02515 D6 3.12657 0.00023 -0.00409 0.00000 -0.00411 3.12246 D7 3.12669 -0.00009 -0.00335 0.00000 -0.00330 3.12339 D8 -0.01148 0.00021 -0.00071 0.00000 -0.00071 -0.01219 D9 0.01426 0.00061 0.00803 0.00000 0.00792 0.02218 D10 -3.09558 0.00053 0.02600 0.00000 0.02607 -3.06951 D11 -3.12823 0.00007 0.00340 0.00000 0.00332 -3.12491 D12 0.04511 -0.00001 0.02137 0.00000 0.02148 0.06659 D13 -0.03634 -0.00034 -0.01489 0.00000 -0.01477 -0.05111 D14 3.12207 -0.00241 -0.02667 0.00000 -0.02643 3.09564 D15 3.07672 -0.00028 -0.03117 0.00000 -0.03118 3.04554 D16 -0.04806 -0.00236 -0.04296 0.00000 -0.04284 -0.09090 D17 2.47686 -0.00024 0.03871 0.00000 0.03859 2.51545 D18 -0.95368 -0.00462 -0.06835 0.00000 -0.06752 -1.02121 D19 -0.63453 -0.00031 0.05612 0.00000 0.05609 -0.57845 D20 2.21811 -0.00468 -0.05094 0.00000 -0.05003 2.16808 D21 0.03073 -0.00017 0.01091 0.00000 0.01085 0.04158 D22 -3.11767 -0.00056 0.00680 0.00000 0.00677 -3.11090 D23 -3.12945 0.00208 0.02389 0.00000 0.02378 -3.10567 D24 0.00533 0.00169 0.01978 0.00000 0.01971 0.02503 D25 0.12585 0.00129 0.01136 0.00000 0.01130 0.13715 D26 2.29823 0.00134 0.02341 0.00000 0.02345 2.32168 D27 -1.95780 0.00133 0.02088 0.00000 0.02083 -1.93697 D28 -2.99799 -0.00089 -0.00103 0.00000 -0.00104 -2.99903 D29 -0.82562 -0.00084 0.01101 0.00000 0.01111 -0.81451 D30 1.20153 -0.00085 0.00848 0.00000 0.00849 1.21003 D31 -0.00365 0.00038 -0.00007 0.00000 -0.00011 -0.00376 D32 3.13456 0.00008 -0.00268 0.00000 -0.00267 3.13188 D33 -3.13848 0.00077 0.00398 0.00000 0.00391 -3.13458 D34 -0.00028 0.00047 0.00137 0.00000 0.00135 0.00107 D35 2.25002 -0.00394 0.00572 0.00000 0.00548 2.25550 D36 -1.82405 -0.00833 -0.00177 0.00000 -0.00173 -1.82578 D37 1.45851 0.00062 -0.02058 0.00000 -0.02103 1.43749 D38 -3.01651 0.00693 0.08919 0.00000 0.09081 -2.92570 D39 -2.16864 0.00298 0.01649 0.00000 0.01662 -2.15201 D40 1.95079 0.00083 0.01245 0.00000 0.01242 1.96322 D41 -0.07706 -0.00025 0.00810 0.00000 0.00815 -0.06892 D42 1.80595 0.00636 0.01498 0.00000 0.01517 1.82112 D43 -0.35780 0.00421 0.01094 0.00000 0.01096 -0.34684 D44 -2.38566 0.00313 0.00659 0.00000 0.00669 -2.37897 Item Value Threshold Converged? Maximum Force 0.009234 0.000450 NO RMS Force 0.002912 0.000300 NO Maximum Displacement 0.137284 0.001800 NO RMS Displacement 0.027411 0.001200 NO Predicted change in Energy=-1.499626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.487748 9.898122 0.982962 2 6 0 -8.503384 8.960520 -0.062890 3 6 0 -7.421223 8.100893 -0.229159 4 6 0 -6.325211 8.159799 0.673321 5 6 0 -6.301951 9.112519 1.684069 6 6 0 -7.393188 9.984867 1.838935 7 1 0 -9.341670 10.561961 1.111939 8 1 0 -9.357477 8.918017 -0.735670 9 1 0 -5.453071 9.183571 2.362573 10 1 0 -7.374975 10.723595 2.637548 11 8 0 -5.764515 4.930480 -0.867711 12 8 0 -4.800809 6.842903 -2.149126 13 16 0 -5.663141 6.353818 -1.105935 14 6 0 -7.264451 7.118322 -1.345705 15 1 0 -7.374722 7.605934 -2.327847 16 1 0 -8.121302 6.397922 -1.361287 17 6 0 -5.255113 7.156210 0.437282 18 1 0 -4.247837 7.602815 0.457054 19 1 0 -5.237333 6.404555 1.258436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404688 0.000000 3 C 2.415935 1.392004 0.000000 4 C 2.791811 2.434665 1.420979 0.000000 5 C 2.426197 2.814476 2.436513 1.389182 0.000000 6 C 1.392220 2.428736 2.797705 2.414561 1.405622 7 H 1.089267 2.155821 3.397576 3.880953 3.415862 8 H 2.161187 1.088078 2.161787 3.428525 3.902461 9 H 3.409277 3.903463 3.429706 2.159238 1.089042 10 H 2.158084 3.416739 3.885707 3.396063 2.157793 11 O 5.959736 4.938660 3.633724 3.621831 4.928475 12 O 5.721700 4.748235 3.483587 3.467596 4.700847 13 S 4.990389 3.993722 2.629041 2.620239 3.975251 14 C 3.827066 2.564032 1.495560 2.458315 3.752700 15 H 4.177847 2.870333 2.156766 3.227266 4.417703 16 H 4.228614 2.898056 2.161466 3.235703 4.466907 17 C 4.273848 3.749262 2.455321 1.485939 2.545091 18 H 4.849934 4.497041 3.284714 2.161593 2.829161 19 H 4.779759 4.352694 3.140044 2.146327 2.940688 6 7 8 9 10 6 C 0.000000 7 H 2.158273 0.000000 8 H 3.409573 2.473148 0.000000 9 H 2.163406 4.311061 4.991393 0.000000 10 H 1.088042 2.494293 4.309180 2.478104 0.000000 11 O 5.960313 6.959069 5.369102 5.349815 6.959929 12 O 5.700613 6.714563 5.202612 5.124412 6.678200 13 S 4.984960 6.013236 4.512242 4.481314 6.003248 14 C 4.286675 4.713121 2.826978 4.614941 5.373688 15 H 4.798097 4.943593 2.861452 5.308645 5.863017 16 H 4.861865 4.994534 2.875830 5.361569 5.937940 17 C 3.812780 5.362299 4.616185 2.802878 4.696938 18 H 4.180550 5.927272 5.409322 2.753612 4.926745 19 H 4.219399 5.843893 5.222024 2.998098 5.012542 11 12 13 14 15 11 O 0.000000 12 O 2.495619 0.000000 13 S 1.446693 1.439121 0.000000 14 C 2.695355 2.605930 1.790572 0.000000 15 H 3.447146 2.690573 2.447524 1.102056 0.000000 16 H 2.819831 3.441565 2.471782 1.119559 1.717822 17 C 2.629900 2.644629 1.786571 2.686619 3.512966 18 H 3.346146 2.770455 2.450717 3.547483 4.187253 19 H 2.640325 3.463261 2.402943 3.376422 4.344326 16 17 18 19 16 H 0.000000 17 C 3.467692 0.000000 18 H 4.445431 1.102022 0.000000 19 H 3.896186 1.113371 1.748469 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 -3.121809 0.683061 -0.000313 2 6 0 -1.917391 1.404129 -0.051155 3 6 0 -0.706966 0.716840 -0.064607 4 6 0 -0.699593 -0.704082 -0.054261 5 6 0 -1.893597 -1.409061 0.030518 6 6 0 -3.111667 -0.708014 0.055216 7 1 0 -4.065307 1.227404 0.001626 8 1 0 -1.941104 2.491701 -0.074390 9 1 0 -1.895922 -2.497463 0.067763 10 1 0 -4.044970 -1.264342 0.112483 11 8 0 2.686421 -0.014257 -1.139025 12 8 0 2.397829 -0.006455 1.339839 13 16 0 1.822090 0.003810 0.020943 14 6 0 0.646038 1.353089 -0.029006 15 1 0 0.740317 2.048402 0.820805 16 1 0 0.778758 2.048143 -0.896587 17 6 0 0.645121 -1.331556 -0.131956 18 1 0 0.778707 -2.133468 0.612049 19 1 0 0.781262 -1.842084 -1.111967 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5319965 0.6727610 0.5982186 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 340.7857368060 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.009235 0.000767 -0.000720 Ang= 1.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.008866 -0.000830 0.000695 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.998701806975E-01 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 0.9971 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 -0.001337681 -0.000345954 -0.001292343 2 6 0.000122526 -0.000662418 -0.000692500 3 6 0.003513301 -0.000405702 -0.003296605 4 6 -0.000985658 0.000292465 -0.002530199 5 6 -0.001361076 0.001501428 0.003679620 6 6 0.001890113 -0.001539832 0.000333791 7 1 0.000200465 0.000418466 0.000308615 8 1 0.000275679 -0.000398275 -0.000473454 9 1 0.000003999 -0.000350980 -0.000336331 10 1 -0.000280838 0.000605028 0.000188385 11 8 -0.002794290 0.001733910 -0.001678257 12 8 0.005333265 -0.001437545 -0.004605899 13 16 -0.006957403 0.010895818 0.005221870 14 6 -0.009142767 -0.008041408 0.006666210 15 1 0.003134120 0.002250299 -0.003104969 16 1 0.005763089 0.000539070 0.001494061 17 6 -0.000783571 -0.007093857 0.000532313 18 1 0.002000700 0.000940517 -0.001763485 19 1 0.001406029 0.001098973 0.001349176 ------------------------------------------------------------------- Cartesian Forces: Max 0.010895818 RMS 0.003344178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007926407 RMS 0.002225997 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 16 18 17 19 ITU= 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01068 0.01681 0.01766 0.01887 0.02009 Eigenvalues --- 0.02087 0.02120 0.02150 0.02208 0.02281 Eigenvalues --- 0.02888 0.03604 0.05053 0.05629 0.06746 Eigenvalues --- 0.08023 0.08432 0.09523 0.10226 0.11524 Eigenvalues --- 0.13677 0.15962 0.15980 0.16000 0.16046 Eigenvalues --- 0.18271 0.21522 0.21995 0.23006 0.24386 Eigenvalues --- 0.24641 0.27404 0.33588 0.33667 0.33680 Eigenvalues --- 0.33796 0.34746 0.36828 0.38568 0.39206 Eigenvalues --- 0.40403 0.41050 0.41489 0.46077 0.48211 Eigenvalues --- 0.49473 0.52969 0.67656 0.77848 0.89671 Eigenvalues --- 0.98775 RFO step: Lambda=-2.41807092D-03 EMin= 1.06764016D-02 Quartic linear search produced a step of -0.00017. Iteration 1 RMS(Cart)= 0.02810497 RMS(Int)= 0.00064054 Iteration 2 RMS(Cart)= 0.00077942 RMS(Int)= 0.00023115 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00023115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65447 0.00020 0.00000 -0.00237 -0.00236 2.65212 R2 2.63091 0.00188 0.00000 -0.00249 -0.00249 2.62842 R3 2.05842 0.00013 0.00000 -0.00120 -0.00120 2.05722 R4 2.63051 -0.00129 0.00000 0.00478 0.00479 2.63530 R5 2.05617 0.00009 0.00000 0.00169 0.00169 2.05786 R6 2.68526 -0.00145 0.00000 0.00505 0.00486 2.69012 R7 2.82620 -0.00392 0.00000 -0.00892 -0.00912 2.81708 R8 2.62517 0.00208 0.00000 -0.00241 -0.00242 2.62276 R9 2.80802 0.00006 0.00000 0.00910 0.00915 2.81716 R10 2.65624 -0.00076 0.00000 -0.00524 -0.00525 2.65099 R11 2.05799 -0.00023 0.00000 -0.00368 -0.00368 2.05431 R12 2.05610 0.00054 0.00000 -0.00085 -0.00085 2.05525 R13 2.73385 -0.00179 0.00000 0.00932 0.00931 2.74317 R14 2.71954 0.00559 0.00000 0.00357 0.00353 2.72308 R15 4.92449 -0.00286 0.00000 0.06892 0.06898 4.99347 R16 3.37613 -0.00149 0.00000 0.00322 0.00345 3.37958 R17 2.08258 0.00345 0.00000 0.00661 0.00661 2.08919 R18 2.11566 -0.00478 0.00000 -0.00553 -0.00553 2.11012 R19 2.08252 0.00218 0.00000 0.01063 0.01062 2.09314 R20 2.10397 0.00028 0.00000 0.00323 0.00323 2.10719 A1 2.10378 0.00005 0.00000 -0.00048 -0.00051 2.10327 A2 2.07856 0.00050 0.00000 0.00586 0.00586 2.08442 A3 2.10083 -0.00055 0.00000 -0.00534 -0.00533 2.09549 A4 2.08573 -0.00045 0.00000 -0.00428 -0.00429 2.08144 A5 2.08883 0.00090 0.00000 0.00568 0.00569 2.09452 A6 2.10861 -0.00045 0.00000 -0.00140 -0.00139 2.10721 A7 2.09227 0.00078 0.00000 0.00336 0.00331 2.09558 A8 2.18510 -0.00163 0.00000 -0.01079 -0.01082 2.17429 A9 2.00484 0.00090 0.00000 0.00912 0.00846 2.01330 A10 2.09837 0.00068 0.00000 -0.00306 -0.00303 2.09534 A11 2.01150 -0.00368 0.00000 0.00106 0.00086 2.01236 A12 2.17330 0.00301 0.00000 0.00207 0.00215 2.17545 A13 2.08609 -0.00126 0.00000 -0.00089 -0.00094 2.08514 A14 2.10726 0.00019 0.00000 -0.00544 -0.00542 2.10184 A15 2.08978 0.00107 0.00000 0.00640 0.00641 2.09620 A16 2.09896 0.00023 0.00000 0.00609 0.00605 2.10501 A17 2.10220 -0.00053 0.00000 -0.00780 -0.00779 2.09441 A18 2.08201 0.00030 0.00000 0.00174 0.00175 2.08377 A19 0.71658 -0.00793 0.00000 -0.02852 -0.02848 0.68810 A20 2.08946 -0.00112 0.00000 -0.01628 -0.01593 2.07353 A21 1.89193 -0.00012 0.00000 0.00837 0.00862 1.90054 A22 1.91416 -0.00145 0.00000 0.00974 0.00885 1.92301 A23 1.98091 0.00004 0.00000 -0.02471 -0.02502 1.95589 A24 1.93148 0.00067 0.00000 0.02440 0.02396 1.95544 A25 1.43700 -0.00304 0.00000 -0.01983 -0.01969 1.41731 A26 1.76779 0.00228 0.00000 0.03583 0.03564 1.80343 A27 1.85050 -0.00365 0.00000 -0.01847 -0.01836 1.83214 A28 1.96241 0.00407 0.00000 0.01059 0.01010 1.97251 A29 1.92870 -0.00186 0.00000 0.00415 0.00426 1.93296 A30 1.98915 -0.00174 0.00000 -0.02091 -0.02106 1.96809 A31 1.91507 0.00401 0.00000 0.02815 0.02831 1.94338 A32 1.81911 -0.00065 0.00000 -0.00133 -0.00122 1.81789 A33 3.69927 0.00295 0.00000 0.06023 0.05960 3.75887 A34 3.20479 -0.00075 0.00000 0.01600 0.01595 3.22074 A35 2.06254 0.00005 0.00002 0.05287 0.05356 2.11609 A36 2.26950 -0.00039 -0.00001 -0.02297 -0.02352 2.24598 D1 0.01559 -0.00051 0.00000 -0.01296 -0.01293 0.00266 D2 -3.12057 -0.00043 0.00000 -0.01443 -0.01441 -3.13497 D3 -3.13286 -0.00024 0.00000 -0.00555 -0.00551 -3.13837 D4 0.01416 -0.00017 0.00000 -0.00702 -0.00698 0.00718 D5 -0.02515 0.00017 0.00000 0.00881 0.00882 -0.01634 D6 3.12246 0.00029 0.00000 0.00411 0.00412 3.12658 D7 3.12339 -0.00010 0.00000 0.00126 0.00130 3.12468 D8 -0.01219 0.00002 0.00000 -0.00344 -0.00339 -0.01558 D9 0.02218 0.00025 0.00000 0.00210 0.00212 0.02430 D10 -3.06951 -0.00094 0.00000 -0.04155 -0.04148 -3.11099 D11 -3.12491 0.00018 0.00000 0.00361 0.00363 -3.12128 D12 0.06659 -0.00101 0.00000 -0.04004 -0.03997 0.02662 D13 -0.05111 0.00034 0.00000 0.01294 0.01289 -0.03822 D14 3.09564 -0.00139 0.00000 0.00009 0.00006 3.09570 D15 3.04554 0.00134 -0.00001 0.05172 0.05209 3.09763 D16 -0.09090 -0.00038 -0.00001 0.03887 0.03926 -0.05164 D17 2.51545 -0.00256 0.00001 -0.00085 -0.00090 2.51456 D18 -1.02121 -0.00093 -0.00001 -0.04570 -0.04574 -1.06695 D19 -0.57845 -0.00370 0.00001 -0.04245 -0.04255 -0.62100 D20 2.16808 -0.00207 -0.00001 -0.08730 -0.08739 2.08069 D21 0.04158 -0.00072 0.00000 -0.01709 -0.01703 0.02455 D22 -3.11090 -0.00064 0.00000 -0.00902 -0.00900 -3.11990 D23 -3.10567 0.00115 0.00000 -0.00298 -0.00294 -3.10861 D24 0.02503 0.00123 0.00000 0.00508 0.00509 0.03013 D25 0.13715 0.00307 0.00000 0.00209 0.00233 0.13949 D26 2.32168 0.00091 0.00000 -0.03048 -0.03047 2.29120 D27 -1.93697 0.00141 0.00000 -0.02293 -0.02289 -1.95987 D28 -2.99903 0.00126 0.00000 -0.01137 -0.01115 -3.01018 D29 -0.81451 -0.00089 0.00000 -0.04394 -0.04396 -0.85847 D30 1.21003 -0.00039 0.00000 -0.03639 -0.03638 1.17365 D31 -0.00376 0.00046 0.00000 0.00618 0.00621 0.00245 D32 3.13188 0.00034 0.00000 0.01079 0.01084 -3.14046 D33 -3.13458 0.00038 0.00000 -0.00173 -0.00172 -3.13630 D34 0.00107 0.00026 0.00000 0.00289 0.00291 0.00398 D35 2.25550 -0.00525 0.00000 -0.05038 -0.05034 2.20517 D36 -1.82578 -0.00778 0.00000 -0.04293 -0.04320 -1.86898 D37 1.43749 0.00304 0.00000 0.00864 0.00873 1.44622 D38 -2.92570 0.00040 0.00001 0.02208 0.02099 -2.90471 D39 -2.15201 0.00253 0.00000 0.01742 0.01741 -2.13460 D40 1.96322 0.00116 0.00000 0.03106 0.03082 1.99403 D41 -0.06892 0.00036 0.00000 0.02673 0.02675 -0.04217 D42 1.82112 0.00521 0.00000 0.02470 0.02467 1.84579 D43 -0.34684 0.00384 0.00000 0.03833 0.03808 -0.30875 D44 -2.37897 0.00304 0.00000 0.03400 0.03401 -2.34496 Item Value Threshold Converged? Maximum Force 0.007926 0.000450 NO RMS Force 0.002226 0.000300 NO Maximum Displacement 0.118726 0.001800 NO RMS Displacement 0.028111 0.001200 NO Predicted change in Energy=-1.274973D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.483037 9.907674 0.972566 2 6 0 -8.495704 8.975872 -0.076827 3 6 0 -7.410329 8.115046 -0.237078 4 6 0 -6.318693 8.166167 0.675175 5 6 0 -6.311547 9.103436 1.698771 6 6 0 -7.400154 9.976459 1.842760 7 1 0 -9.330217 10.578968 1.102068 8 1 0 -9.345001 8.933252 -0.757081 9 1 0 -5.471679 9.161121 2.386570 10 1 0 -7.392738 10.711129 2.644673 11 8 0 -5.810218 4.957184 -0.908177 12 8 0 -4.786485 6.852479 -2.156858 13 16 0 -5.667375 6.386746 -1.115906 14 6 0 -7.282887 7.108505 -1.329284 15 1 0 -7.390422 7.559558 -2.332895 16 1 0 -8.102459 6.350735 -1.298459 17 6 0 -5.245014 7.158799 0.440984 18 1 0 -4.229425 7.600896 0.438540 19 1 0 -5.215735 6.412796 1.269249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403440 0.000000 3 C 2.414012 1.394539 0.000000 4 C 2.793863 2.441415 1.423548 0.000000 5 C 2.426838 2.817724 2.435518 1.387903 0.000000 6 C 1.390900 2.426153 2.791180 2.410388 1.402843 7 H 1.088633 2.157805 3.398557 3.882412 3.412568 8 H 2.164293 1.088975 2.163982 3.434868 3.906663 9 H 3.409548 3.904788 3.425809 2.153193 1.087093 10 H 2.151797 3.410897 3.878717 3.392540 2.156010 11 O 5.931990 4.904369 3.603169 3.614294 4.923303 12 O 5.726430 4.753276 3.487719 3.477620 4.717891 13 S 4.968562 3.972746 2.607154 2.607398 3.964564 14 C 3.817620 2.554728 1.490732 2.462961 3.753981 15 H 4.199230 2.883997 2.168274 3.250395 4.449929 16 H 4.237241 2.922049 2.172180 3.220690 4.446135 17 C 4.280618 3.759903 2.462269 1.490779 2.549732 18 H 4.868225 4.511906 3.292258 2.177284 2.860252 19 H 4.793480 4.374869 3.159576 2.154936 2.936807 6 7 8 9 10 6 C 0.000000 7 H 2.153319 0.000000 8 H 3.410262 2.482949 0.000000 9 H 2.163220 4.306803 4.993705 0.000000 10 H 1.087593 2.480105 4.306287 2.481856 0.000000 11 O 5.940427 6.930796 5.322277 5.351921 6.945142 12 O 5.708542 6.719584 5.202793 5.142184 6.688530 13 S 4.964098 5.992541 4.487581 4.472448 5.984908 14 C 4.277941 4.706076 2.812371 4.615331 5.365007 15 H 4.824687 4.967758 2.861923 5.340406 5.891400 16 H 4.848336 5.014766 2.916572 5.329044 5.921573 17 C 3.814291 5.368750 4.625358 2.801067 4.699789 18 H 4.203410 5.943674 5.419760 2.787888 4.954505 19 H 4.219039 5.857807 5.244954 2.977785 5.010668 11 12 13 14 15 11 O 0.000000 12 O 2.489855 0.000000 13 S 1.451621 1.440991 0.000000 14 C 2.640884 2.642432 1.782231 0.000000 15 H 3.361431 2.703967 2.413596 1.105553 0.000000 16 H 2.710843 3.461831 2.442183 1.116630 1.743074 17 C 2.643255 2.655722 1.788396 2.699871 3.529560 18 H 3.361810 2.757994 2.440935 3.562482 4.204101 19 H 2.685777 3.480773 2.427678 3.392566 4.361166 16 17 18 19 16 H 0.000000 17 C 3.441456 0.000000 18 H 4.424981 1.107644 0.000000 19 H 3.863955 1.115079 1.753416 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 -3.112344 0.694401 0.022438 2 6 0 -1.905955 1.410078 -0.023122 3 6 0 -0.699408 0.711235 -0.047638 4 6 0 -0.699734 -0.712286 -0.056395 5 6 0 -1.899379 -1.407494 0.005333 6 6 0 -3.107885 -0.696289 0.046191 7 1 0 -4.055929 1.237086 0.038609 8 1 0 -1.918784 2.498911 -0.035217 9 1 0 -1.905674 -2.494479 0.019341 10 1 0 -4.047159 -1.242348 0.095618 11 8 0 2.667510 0.033584 -1.137353 12 8 0 2.412929 -0.034500 1.338516 13 16 0 1.807281 -0.001166 0.031408 14 6 0 0.647805 1.349342 -0.058540 15 1 0 0.787530 2.053561 0.782174 16 1 0 0.800316 1.990803 -0.959723 17 6 0 0.645267 -1.349153 -0.144695 18 1 0 0.796984 -2.146943 0.608558 19 1 0 0.772513 -1.869617 -1.122614 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5247407 0.6759315 0.6002799 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 340.8826141424 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005394 -0.000906 0.000920 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) = -0.100982507955 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9971 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 -0.002551365 -0.000456466 -0.001858872 2 6 0.002319877 -0.001600054 -0.001098965 3 6 -0.001117268 0.000361252 0.000393086 4 6 -0.001004836 -0.002961607 -0.004632457 5 6 0.000579601 0.001066593 0.002445143 6 6 0.001636406 0.000813198 0.001960216 7 1 -0.000415181 0.000496996 -0.000118135 8 1 0.000716844 -0.000261744 -0.000045053 9 1 0.000611380 0.000050032 0.000791651 10 1 0.000038204 0.000751444 0.001002078 11 8 0.000596025 0.004069867 -0.000520864 12 8 0.002262415 0.001549956 -0.002152542 13 16 -0.004273004 -0.004974294 0.007839323 14 6 -0.000103671 -0.002665116 0.000258027 15 1 -0.001209223 0.002313345 -0.001238730 16 1 0.002999259 0.002015747 0.001097335 17 6 -0.000762106 -0.002762654 -0.002573348 18 1 -0.000918410 0.000733940 -0.000253205 19 1 0.000595053 0.001459565 -0.001294687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007839323 RMS 0.002112440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936559 RMS 0.001257295 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 16 18 17 19 20 DE= -1.11D-03 DEPred=-1.27D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 1.8144D+00 6.9857D-01 Trust test= 8.72D-01 RLast= 2.33D-01 DXMaxT set to 1.08D+00 ITU= 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00865 0.01638 0.01694 0.01852 0.02014 Eigenvalues --- 0.02053 0.02121 0.02152 0.02205 0.02282 Eigenvalues --- 0.03127 0.03567 0.05270 0.06304 0.07049 Eigenvalues --- 0.08086 0.08500 0.10107 0.10497 0.11488 Eigenvalues --- 0.13696 0.15918 0.15986 0.16000 0.16071 Eigenvalues --- 0.18309 0.21621 0.21989 0.23146 0.24407 Eigenvalues --- 0.26282 0.28744 0.33607 0.33670 0.33692 Eigenvalues --- 0.33918 0.34602 0.36544 0.38710 0.40384 Eigenvalues --- 0.40844 0.41153 0.41501 0.46238 0.48026 Eigenvalues --- 0.48795 0.54176 0.66548 0.77625 0.88988 Eigenvalues --- 0.98531 RFO step: Lambda=-7.02972654D-04 EMin= 8.64543833D-03 Quartic linear search produced a step of -0.07407. Iteration 1 RMS(Cart)= 0.02572605 RMS(Int)= 0.00033310 Iteration 2 RMS(Cart)= 0.00039561 RMS(Int)= 0.00006534 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65212 0.00088 0.00017 0.00024 0.00043 2.65255 R2 2.62842 0.00363 0.00018 0.00830 0.00852 2.63694 R3 2.05722 0.00062 0.00009 0.00169 0.00178 2.05900 R4 2.63530 -0.00284 -0.00035 -0.00451 -0.00489 2.63041 R5 2.05786 -0.00052 -0.00013 -0.00031 -0.00044 2.05743 R6 2.69012 -0.00183 -0.00036 -0.00623 -0.00665 2.68346 R7 2.81708 -0.00156 0.00068 -0.00383 -0.00318 2.81390 R8 2.62276 0.00406 0.00018 0.01001 0.01018 2.63293 R9 2.81716 -0.00105 -0.00068 0.00099 0.00031 2.81748 R10 2.65099 0.00130 0.00039 0.00090 0.00131 2.65230 R11 2.05431 0.00098 0.00027 0.00184 0.00212 2.05643 R12 2.05525 0.00125 0.00006 0.00349 0.00355 2.05880 R13 2.74317 -0.00414 -0.00069 -0.00697 -0.00766 2.73550 R14 2.72308 0.00494 -0.00026 0.00552 0.00529 2.72836 R15 4.99347 -0.00156 -0.00511 -0.00028 -0.00539 4.98808 R16 3.37958 -0.00424 -0.00026 -0.00417 -0.00439 3.37519 R17 2.08919 0.00219 -0.00049 0.00584 0.00535 2.09455 R18 2.11012 -0.00354 0.00041 -0.01536 -0.01495 2.09517 R19 2.09314 -0.00055 -0.00079 0.00232 0.00153 2.09468 R20 2.10719 -0.00192 -0.00024 -0.00556 -0.00580 2.10139 A1 2.10327 -0.00019 0.00004 -0.00116 -0.00114 2.10213 A2 2.08442 0.00002 -0.00043 0.00178 0.00135 2.08578 A3 2.09549 0.00017 0.00040 -0.00062 -0.00021 2.09528 A4 2.08144 0.00098 0.00032 0.00205 0.00229 2.08373 A5 2.09452 0.00006 -0.00042 0.00282 0.00243 2.09696 A6 2.10721 -0.00104 0.00010 -0.00486 -0.00472 2.10249 A7 2.09558 0.00074 -0.00025 0.00276 0.00252 2.09811 A8 2.17429 -0.00072 0.00080 -0.00671 -0.00573 2.16856 A9 2.01330 -0.00002 -0.00063 0.00396 0.00320 2.01650 A10 2.09534 0.00044 0.00022 0.00003 0.00021 2.09555 A11 2.01236 -0.00026 -0.00006 0.00146 0.00123 2.01359 A12 2.17545 -0.00018 -0.00016 -0.00138 -0.00144 2.17402 A13 2.08514 -0.00073 0.00007 -0.00123 -0.00120 2.08394 A14 2.10184 0.00052 0.00040 -0.00025 0.00018 2.10202 A15 2.09620 0.00021 -0.00048 0.00148 0.00102 2.09722 A16 2.10501 -0.00124 -0.00045 -0.00176 -0.00222 2.10279 A17 2.09441 0.00071 0.00058 0.00000 0.00058 2.09499 A18 2.08377 0.00054 -0.00013 0.00177 0.00164 2.08540 A19 0.68810 -0.00010 0.00211 0.00039 0.00253 0.69063 A20 2.07353 0.00020 0.00118 -0.00258 -0.00145 2.07208 A21 1.90054 0.00050 -0.00064 0.00440 0.00375 1.90429 A22 1.92301 -0.00136 -0.00066 -0.00643 -0.00696 1.91605 A23 1.95589 0.00021 0.00185 -0.00625 -0.00430 1.95159 A24 1.95544 -0.00021 -0.00177 0.00163 0.00006 1.95550 A25 1.41731 0.00132 0.00146 0.02252 0.02403 1.44134 A26 1.80343 0.00022 -0.00264 0.02269 0.02001 1.82344 A27 1.83214 -0.00003 0.00136 -0.00142 -0.00023 1.83191 A28 1.97251 -0.00079 -0.00075 -0.01199 -0.01270 1.95981 A29 1.93296 0.00034 -0.00032 0.00781 0.00750 1.94046 A30 1.96809 0.00091 0.00156 -0.00693 -0.00538 1.96271 A31 1.94338 -0.00050 -0.00210 0.00875 0.00665 1.95002 A32 1.81789 0.00005 0.00009 0.00431 0.00442 1.82231 A33 3.75887 0.00002 -0.00441 0.02432 0.02007 3.77894 A34 3.22074 0.00154 -0.00118 0.04521 0.04404 3.26478 A35 2.11609 -0.00130 -0.00397 -0.00753 -0.01143 2.10466 A36 2.24598 -0.00006 0.00174 -0.00840 -0.00631 2.23967 D1 0.00266 0.00009 0.00096 -0.00025 0.00069 0.00335 D2 -3.13497 0.00021 0.00107 -0.00259 -0.00154 -3.13652 D3 -3.13837 -0.00007 0.00041 -0.00078 -0.00039 -3.13876 D4 0.00718 0.00005 0.00052 -0.00313 -0.00262 0.00456 D5 -0.01634 0.00004 -0.00065 0.01078 0.01011 -0.00623 D6 3.12658 0.00001 -0.00031 0.00569 0.00539 3.13197 D7 3.12468 0.00021 -0.00010 0.01132 0.01120 3.13588 D8 -0.01558 0.00017 0.00025 0.00623 0.00647 -0.00911 D9 0.02430 -0.00013 -0.00016 -0.01606 -0.01624 0.00806 D10 -3.11099 0.00030 0.00307 -0.01802 -0.01495 -3.12594 D11 -3.12128 -0.00024 -0.00027 -0.01369 -0.01398 -3.13526 D12 0.02662 0.00019 0.00296 -0.01564 -0.01269 0.01392 D13 -0.03822 0.00007 -0.00095 0.02237 0.02143 -0.01679 D14 3.09570 0.00011 0.00000 0.03722 0.03725 3.13295 D15 3.09763 -0.00033 -0.00386 0.02412 0.02022 3.11784 D16 -0.05164 -0.00028 -0.00291 0.03896 0.03604 -0.01560 D17 2.51456 -0.00035 0.00007 -0.02087 -0.02076 2.49379 D18 -1.06695 -0.00094 0.00339 -0.05439 -0.05102 -1.11797 D19 -0.62100 0.00006 0.00315 -0.02274 -0.01953 -0.64053 D20 2.08069 -0.00053 0.00647 -0.05626 -0.04979 2.03090 D21 0.02455 0.00003 0.00126 -0.01197 -0.01070 0.01385 D22 -3.11990 -0.00009 0.00067 -0.01051 -0.00984 -3.12974 D23 -3.10861 -0.00002 0.00022 -0.02830 -0.02807 -3.13668 D24 0.03013 -0.00014 -0.00038 -0.02684 -0.02721 0.00292 D25 0.13949 -0.00122 -0.00017 -0.03549 -0.03570 0.10379 D26 2.29120 -0.00058 0.00226 -0.05224 -0.04996 2.24124 D27 -1.95987 -0.00079 0.00170 -0.04924 -0.04756 -2.00742 D28 -3.01018 -0.00117 0.00083 -0.01986 -0.01907 -3.02925 D29 -0.85847 -0.00053 0.00326 -0.03661 -0.03333 -0.89179 D30 1.17365 -0.00074 0.00269 -0.03361 -0.03092 1.14273 D31 0.00245 -0.00009 -0.00046 -0.00447 -0.00493 -0.00248 D32 -3.14046 -0.00006 -0.00080 0.00058 -0.00023 -3.14070 D33 -3.13630 0.00002 0.00013 -0.00593 -0.00579 3.14110 D34 0.00398 0.00006 -0.00022 -0.00088 -0.00109 0.00289 D35 2.20517 0.00074 0.00373 0.00213 0.00588 2.21104 D36 -1.86898 0.00032 0.00320 0.00005 0.00336 -1.86562 D37 1.44622 0.00013 -0.00065 0.00392 0.00316 1.44938 D38 -2.90471 -0.00058 -0.00155 -0.00771 -0.00918 -2.91389 D39 -2.13460 -0.00023 -0.00129 0.01152 0.01025 -2.12436 D40 1.99403 0.00022 -0.00228 0.03147 0.02922 2.02325 D41 -0.04217 -0.00010 -0.00198 0.02469 0.02271 -0.01946 D42 1.84579 0.00018 -0.00183 0.01649 0.01466 1.86046 D43 -0.30875 0.00063 -0.00282 0.03644 0.03363 -0.27512 D44 -2.34496 0.00031 -0.00252 0.02966 0.02713 -2.31783 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001257 0.000300 NO Maximum Displacement 0.087894 0.001800 NO RMS Displacement 0.025745 0.001200 NO Predicted change in Energy=-3.697487D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.477473 9.916241 0.959986 2 6 0 -8.481260 8.988332 -0.093224 3 6 0 -7.407848 8.113906 -0.237070 4 6 0 -6.324608 8.155267 0.680184 5 6 0 -6.323023 9.086008 1.716992 6 6 0 -7.407132 9.966857 1.853840 7 1 0 -9.317970 10.599827 1.075948 8 1 0 -9.316678 8.956215 -0.790651 9 1 0 -5.490809 9.130329 2.416752 10 1 0 -7.406914 10.695752 2.663569 11 8 0 -5.806517 4.953453 -0.898516 12 8 0 -4.801377 6.846090 -2.161946 13 16 0 -5.675616 6.379182 -1.112077 14 6 0 -7.291025 7.101971 -1.323167 15 1 0 -7.427839 7.565089 -2.320826 16 1 0 -8.087568 6.333110 -1.262942 17 6 0 -5.238998 7.163972 0.431790 18 1 0 -4.237244 7.637258 0.397703 19 1 0 -5.169224 6.427962 1.262445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403667 0.000000 3 C 2.413597 1.391951 0.000000 4 C 2.795380 2.437890 1.420027 0.000000 5 C 2.429814 2.818583 2.437250 1.393289 0.000000 6 C 1.395409 2.429469 2.793803 2.414785 1.403536 7 H 1.089574 2.159621 3.398880 3.884935 3.416473 8 H 2.165790 1.088743 2.158604 3.428901 3.907313 9 H 3.414672 3.906781 3.427962 2.159082 1.088214 10 H 2.157760 3.416051 3.883251 3.399893 2.159190 11 O 5.934417 4.907443 3.604197 3.607260 4.917893 12 O 5.717164 4.733958 3.479396 3.480213 4.730624 13 S 4.965344 3.964514 2.602986 2.605354 3.968587 14 C 3.813209 2.547112 1.489049 2.461059 3.757127 15 H 4.170537 2.845616 2.154911 3.251384 4.453964 16 H 4.234650 2.928044 2.164640 3.194373 4.424034 17 C 4.282721 3.757153 2.460419 1.490944 2.553641 18 H 4.846593 4.480857 3.268464 2.169151 2.861796 19 H 4.817062 4.400332 3.178426 2.158129 2.933100 6 7 8 9 10 6 C 0.000000 7 H 2.158024 0.000000 8 H 3.414835 2.487098 0.000000 9 H 2.165397 4.313275 4.995501 0.000000 10 H 1.089472 2.486337 4.313331 2.486549 0.000000 11 O 5.938994 6.936162 5.324939 5.342001 6.944330 12 O 5.714515 6.706274 5.169238 5.163095 6.700322 13 S 4.966511 5.988994 4.472332 4.478348 5.990466 14 C 4.279536 4.700985 2.797332 4.619741 5.368683 15 H 4.816301 4.931562 2.800782 5.352263 5.886059 16 H 4.835436 5.018881 2.935039 5.301673 5.908758 17 C 3.818272 5.371969 4.618872 2.805360 4.706822 18 H 4.194706 5.920355 5.380751 2.806644 4.953317 19 H 4.228683 5.886538 5.273390 2.956118 5.018411 11 12 13 14 15 11 O 0.000000 12 O 2.487698 0.000000 13 S 1.447566 1.443787 0.000000 14 C 2.645793 2.639578 1.782282 0.000000 15 H 3.387078 2.727729 2.436747 1.108386 0.000000 16 H 2.690623 3.445346 2.417105 1.108718 1.752750 17 C 2.641626 2.649533 1.786073 2.700839 3.539607 18 H 3.368325 2.737881 2.435386 3.545913 4.192315 19 H 2.692595 3.469380 2.428408 3.411996 4.385685 16 17 18 19 16 H 0.000000 17 C 3.417133 0.000000 18 H 4.391302 1.108455 0.000000 19 H 3.860480 1.112010 1.754640 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 -3.109534 0.699502 0.027268 2 6 0 -1.899236 1.409058 -0.017309 3 6 0 -0.697329 0.707930 -0.054270 4 6 0 -0.698210 -0.712094 -0.056759 5 6 0 -1.903158 -1.409480 -0.001928 6 6 0 -3.111057 -0.695861 0.038600 7 1 0 -4.051554 1.246382 0.053563 8 1 0 -1.903519 2.497786 -0.021196 9 1 0 -1.910383 -2.497628 0.007604 10 1 0 -4.054020 -1.239787 0.082342 11 8 0 2.668284 0.005500 -1.135693 12 8 0 2.410506 -0.004451 1.338594 13 16 0 1.806371 0.000563 0.027290 14 6 0 0.646304 1.349062 -0.083715 15 1 0 0.759948 2.082858 0.739175 16 1 0 0.804394 1.941703 -1.007317 17 6 0 0.647559 -1.351653 -0.109540 18 1 0 0.784655 -2.109072 0.688077 19 1 0 0.786195 -1.918424 -1.056175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5257303 0.6764571 0.6005463 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 340.9486941213 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.006224 0.000216 0.000221 Ang= 0.71 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) = -0.101328102651 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9971 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 0.000017167 -0.000554703 -0.000325391 2 6 -0.000637642 0.001244457 0.000870712 3 6 -0.000113671 -0.000328666 0.001084680 4 6 0.000628040 0.000621519 -0.000154488 5 6 -0.000773764 -0.000418720 -0.000113089 6 6 0.000481958 -0.000284931 -0.000304524 7 1 0.000178546 -0.000004480 -0.000064529 8 1 0.000142508 0.000055326 0.000102143 9 1 0.000014584 -0.000044154 0.000055414 10 1 -0.000080711 -0.000124067 0.000024167 11 8 -0.000643302 0.000961805 0.000210109 12 8 0.001200634 0.000560812 -0.000837648 13 16 -0.000370361 0.000341220 0.002487032 14 6 0.002103911 -0.001595601 0.000210104 15 1 0.000353918 -0.000406404 -0.000762738 16 1 -0.001347540 0.000416026 -0.000053382 17 6 -0.001235939 -0.001462006 -0.001913050 18 1 -0.000423056 0.000236554 0.000031025 19 1 0.000504721 0.000786014 -0.000546546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002487032 RMS 0.000788203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002418625 RMS 0.000500273 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 17 19 20 21 DE= -3.46D-04 DEPred=-3.70D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 1.8144D+00 5.1308D-01 Trust test= 9.35D-01 RLast= 1.71D-01 DXMaxT set to 1.08D+00 ITU= 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.01620 0.01843 0.01961 0.02019 Eigenvalues --- 0.02107 0.02127 0.02154 0.02227 0.02282 Eigenvalues --- 0.03099 0.03875 0.05251 0.06584 0.07255 Eigenvalues --- 0.08093 0.08494 0.10192 0.10462 0.11433 Eigenvalues --- 0.13737 0.15916 0.15989 0.16000 0.16076 Eigenvalues --- 0.18280 0.21496 0.22003 0.23140 0.24574 Eigenvalues --- 0.26406 0.29211 0.33441 0.33659 0.33671 Eigenvalues --- 0.33907 0.33934 0.36451 0.38669 0.40375 Eigenvalues --- 0.40665 0.41172 0.42022 0.46260 0.47503 Eigenvalues --- 0.48542 0.56416 0.67341 0.77600 0.85450 Eigenvalues --- 0.97273 RFO step: Lambda=-2.03225609D-04 EMin= 6.97218782D-03 Quartic linear search produced a step of -0.03833. Iteration 1 RMS(Cart)= 0.01665800 RMS(Int)= 0.00012933 Iteration 2 RMS(Cart)= 0.00014700 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65255 -0.00079 -0.00002 -0.00222 -0.00222 2.65032 R2 2.63694 -0.00023 -0.00033 0.00076 0.00046 2.63740 R3 2.05900 -0.00015 -0.00007 -0.00009 -0.00016 2.05884 R4 2.63041 0.00086 0.00019 0.00117 0.00135 2.63176 R5 2.05743 -0.00018 0.00002 -0.00064 -0.00062 2.05680 R6 2.68346 -0.00063 0.00026 -0.00314 -0.00293 2.68053 R7 2.81390 0.00128 0.00012 0.00307 0.00317 2.81707 R8 2.63293 -0.00071 -0.00039 -0.00013 -0.00053 2.63241 R9 2.81748 -0.00095 -0.00001 -0.00331 -0.00331 2.81416 R10 2.65230 -0.00070 -0.00005 -0.00207 -0.00211 2.65019 R11 2.05643 0.00004 -0.00008 0.00048 0.00040 2.05682 R12 2.05880 -0.00007 -0.00014 0.00051 0.00037 2.05917 R13 2.73550 -0.00086 0.00029 -0.00279 -0.00250 2.73300 R14 2.72836 0.00136 -0.00020 0.00212 0.00194 2.73031 R15 4.98808 -0.00028 0.00021 -0.00675 -0.00656 4.98152 R16 3.37519 -0.00242 0.00017 -0.00703 -0.00684 3.36835 R17 2.09455 0.00047 -0.00021 0.00154 0.00134 2.09589 R18 2.09517 0.00068 0.00057 -0.00114 -0.00056 2.09461 R19 2.09468 -0.00028 -0.00006 0.00021 0.00015 2.09483 R20 2.10139 -0.00090 0.00022 -0.00540 -0.00518 2.09622 A1 2.10213 0.00005 0.00004 -0.00009 -0.00005 2.10208 A2 2.08578 0.00000 -0.00005 0.00054 0.00049 2.08627 A3 2.09528 -0.00005 0.00001 -0.00045 -0.00044 2.09484 A4 2.08373 -0.00009 -0.00009 0.00054 0.00041 2.08414 A5 2.09696 0.00001 -0.00009 0.00084 0.00077 2.09773 A6 2.10249 0.00007 0.00018 -0.00138 -0.00118 2.10131 A7 2.09811 -0.00037 -0.00010 -0.00106 -0.00118 2.09693 A8 2.16856 0.00092 0.00022 0.00032 0.00063 2.16919 A9 2.01650 -0.00055 -0.00012 0.00072 0.00053 2.01703 A10 2.09555 0.00030 -0.00001 0.00135 0.00131 2.09685 A11 2.01359 -0.00031 -0.00005 -0.00102 -0.00111 2.01248 A12 2.17402 0.00001 0.00006 -0.00034 -0.00021 2.17381 A13 2.08394 0.00005 0.00005 -0.00018 -0.00018 2.08377 A14 2.10202 -0.00004 -0.00001 -0.00006 -0.00005 2.10197 A15 2.09722 -0.00001 -0.00004 0.00024 0.00022 2.09745 A16 2.10279 0.00007 0.00008 -0.00028 -0.00020 2.10259 A17 2.09499 -0.00006 -0.00002 -0.00022 -0.00024 2.09475 A18 2.08540 -0.00001 -0.00006 0.00050 0.00044 2.08585 A19 0.69063 -0.00078 -0.00010 -0.00401 -0.00412 0.68651 A20 2.07208 0.00049 0.00006 0.00715 0.00718 2.07926 A21 1.90429 -0.00031 -0.00014 0.00017 0.00003 1.90432 A22 1.91605 -0.00053 0.00027 -0.01206 -0.01175 1.90430 A23 1.95159 -0.00015 0.00016 -0.00907 -0.00890 1.94269 A24 1.95550 -0.00067 0.00000 -0.01678 -0.01674 1.93876 A25 1.44134 -0.00091 -0.00092 -0.00569 -0.00653 1.43481 A26 1.82344 0.00023 -0.00077 -0.00345 -0.00421 1.81923 A27 1.83191 0.00044 0.00001 -0.00172 -0.00177 1.83014 A28 1.95981 -0.00004 0.00049 -0.00625 -0.00576 1.95405 A29 1.94046 -0.00039 -0.00029 0.00207 0.00180 1.94226 A30 1.96271 -0.00001 0.00021 -0.00222 -0.00202 1.96068 A31 1.95002 0.00006 -0.00025 0.00742 0.00719 1.95721 A32 1.82231 -0.00008 -0.00017 0.00087 0.00070 1.82301 A33 3.77894 -0.00044 -0.00077 -0.02023 -0.02096 3.75798 A34 3.26478 -0.00068 -0.00169 -0.00914 -0.01075 3.25403 A35 2.10466 0.00039 0.00044 0.00058 0.00114 2.10580 A36 2.23967 0.00089 0.00024 0.02875 0.02903 2.26871 D1 0.00335 -0.00001 -0.00003 -0.00082 -0.00083 0.00251 D2 -3.13652 -0.00003 0.00006 -0.00261 -0.00256 -3.13907 D3 -3.13876 -0.00001 0.00002 -0.00062 -0.00060 -3.13936 D4 0.00456 -0.00003 0.00010 -0.00242 -0.00232 0.00224 D5 -0.00623 0.00006 -0.00039 0.00829 0.00791 0.00168 D6 3.13197 0.00010 -0.00021 0.00921 0.00899 3.14096 D7 3.13588 0.00006 -0.00043 0.00809 0.00767 -3.13963 D8 -0.00911 0.00011 -0.00025 0.00901 0.00875 -0.00035 D9 0.00806 -0.00015 0.00062 -0.01423 -0.01361 -0.00555 D10 -3.12594 -0.00004 0.00057 -0.01262 -0.01206 -3.13800 D11 -3.13526 -0.00012 0.00054 -0.01243 -0.01189 3.13603 D12 0.01392 -0.00002 0.00049 -0.01081 -0.01033 0.00359 D13 -0.01679 0.00025 -0.00082 0.02208 0.02127 0.00448 D14 3.13295 0.00004 -0.00143 0.02345 0.02204 -3.12820 D15 3.11784 0.00016 -0.00077 0.02060 0.01985 3.13769 D16 -0.01560 -0.00005 -0.00138 0.02197 0.02061 0.00501 D17 2.49379 -0.00022 0.00080 -0.01625 -0.01546 2.47833 D18 -1.11797 0.00050 0.00196 -0.00140 0.00062 -1.11735 D19 -0.64053 -0.00012 0.00075 -0.01470 -0.01396 -0.65449 D20 2.03090 0.00060 0.00191 0.00015 0.00212 2.03302 D21 0.01385 -0.00020 0.00041 -0.01453 -0.01413 -0.00028 D22 -3.12974 -0.00017 0.00038 -0.01395 -0.01358 3.13987 D23 -3.13668 0.00003 0.00108 -0.01603 -0.01498 3.13153 D24 0.00292 0.00006 0.00104 -0.01545 -0.01442 -0.01151 D25 0.10379 0.00000 0.00137 -0.01824 -0.01687 0.08692 D26 2.24124 0.00025 0.00191 -0.02570 -0.02378 2.21746 D27 -2.00742 -0.00013 0.00182 -0.02724 -0.02541 -2.03284 D28 -3.02925 -0.00022 0.00073 -0.01682 -0.01607 -3.04532 D29 -0.89179 0.00003 0.00128 -0.02427 -0.02298 -0.91478 D30 1.14273 -0.00035 0.00119 -0.02581 -0.02462 1.11811 D31 -0.00248 0.00005 0.00019 -0.00047 -0.00029 -0.00277 D32 -3.14070 0.00000 0.00001 -0.00138 -0.00137 3.14112 D33 3.14110 0.00002 0.00022 -0.00105 -0.00084 3.14026 D34 0.00289 -0.00003 0.00004 -0.00195 -0.00192 0.00096 D35 2.21104 -0.00014 -0.00023 0.00197 0.00176 2.21281 D36 -1.86562 -0.00067 -0.00013 -0.00311 -0.00323 -1.86886 D37 1.44938 0.00010 -0.00012 0.00907 0.00890 1.45827 D38 -2.91389 0.00029 0.00035 0.01737 0.01774 -2.89615 D39 -2.12436 0.00065 -0.00039 0.01067 0.01028 -2.11408 D40 2.02325 0.00042 -0.00112 0.02075 0.01965 2.04290 D41 -0.01946 0.00049 -0.00087 0.01615 0.01529 -0.00416 D42 1.86046 0.00067 -0.00056 0.01054 0.00995 1.87041 D43 -0.27512 0.00044 -0.00129 0.02062 0.01932 -0.25580 D44 -2.31783 0.00051 -0.00104 0.01603 0.01497 -2.30286 Item Value Threshold Converged? Maximum Force 0.002419 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.053521 0.001800 NO RMS Displacement 0.016664 0.001200 NO Predicted change in Energy=-1.035216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.471436 9.920128 0.953445 2 6 0 -8.472867 8.996112 -0.101625 3 6 0 -7.405738 8.111661 -0.237626 4 6 0 -6.325353 8.152323 0.680629 5 6 0 -6.329738 9.073570 1.725504 6 6 0 -7.410156 9.957674 1.859048 7 1 0 -9.306259 10.611558 1.062943 8 1 0 -9.301498 8.971944 -0.806913 9 1 0 -5.503996 9.107865 2.433769 10 1 0 -7.415802 10.678808 2.675939 11 8 0 -5.811790 4.958152 -0.889261 12 8 0 -4.806171 6.853715 -2.157816 13 16 0 -5.681690 6.381523 -1.109963 14 6 0 -7.293687 7.090710 -1.318077 15 1 0 -7.431472 7.536767 -2.324128 16 1 0 -8.103344 6.337685 -1.240605 17 6 0 -5.234607 7.171431 0.424085 18 1 0 -4.241096 7.660415 0.372315 19 1 0 -5.142420 6.444780 1.257127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402491 0.000000 3 C 2.413487 1.392665 0.000000 4 C 2.793786 2.436334 1.418477 0.000000 5 C 2.428911 2.817340 2.436580 1.393010 0.000000 6 C 1.395651 2.428620 2.793533 2.413454 1.402418 7 H 1.089492 2.158801 3.398962 3.883272 3.415270 8 H 2.164929 1.088413 2.158259 3.426660 3.905742 9 H 3.414210 3.905753 3.427155 2.158978 1.088423 10 H 2.157995 3.415218 3.883195 3.399039 2.158622 11 O 5.923723 4.899676 3.593037 3.595974 4.903257 12 O 5.702369 4.718310 3.468041 3.471465 4.725377 13 S 4.956014 3.955186 2.593587 2.599280 3.963201 14 C 3.814776 2.549663 1.490728 2.461609 3.758233 15 H 4.183829 2.855471 2.164407 3.260518 4.469352 16 H 4.217019 2.915658 2.153976 3.185170 4.407783 17 C 4.279325 3.753953 2.456766 1.489191 2.551692 18 H 4.831128 4.462801 3.254321 2.163598 2.861915 19 H 4.822097 4.409919 3.183612 2.155779 2.922266 6 7 8 9 10 6 C 0.000000 7 H 2.157905 0.000000 8 H 3.414116 2.486909 0.000000 9 H 2.164700 4.312477 4.994148 0.000000 10 H 1.089668 2.485982 4.312713 2.486263 0.000000 11 O 5.924795 6.927006 5.319338 5.325166 6.928882 12 O 5.705305 6.689205 5.149737 5.162442 6.693781 13 S 4.958980 5.979316 4.461516 4.474657 5.983883 14 C 4.281024 4.702772 2.798505 4.620417 5.370430 15 H 4.833240 4.943826 2.803332 5.368529 5.905366 16 H 4.815878 5.001932 2.926257 5.285029 5.887052 17 C 3.815138 5.368515 4.614845 2.803779 4.704269 18 H 4.186970 5.902719 5.358950 2.817734 4.949357 19 H 4.224377 5.893836 5.286279 2.933811 5.010817 11 12 13 14 15 11 O 0.000000 12 O 2.492722 0.000000 13 S 1.446243 1.444817 0.000000 14 C 2.632053 2.636108 1.773356 0.000000 15 H 3.366224 2.717798 2.422916 1.109095 0.000000 16 H 2.697735 3.461057 2.425572 1.108420 1.750209 17 C 2.637541 2.636421 1.782454 2.698417 3.537282 18 H 3.370591 2.715076 2.430643 3.535576 4.179066 19 H 2.695385 3.455738 2.428565 3.417140 4.388346 16 17 18 19 16 H 0.000000 17 C 3.419938 0.000000 18 H 4.389543 1.108536 0.000000 19 H 3.875204 1.109269 1.753011 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 -3.104275 0.700873 0.034449 2 6 0 -1.894287 1.408763 -0.008005 3 6 0 -0.692502 0.706697 -0.056292 4 6 0 -0.695632 -0.711777 -0.055538 5 6 0 -1.901060 -1.408566 -0.011884 6 6 0 -3.107456 -0.694771 0.031513 7 1 0 -4.045684 1.248110 0.070140 8 1 0 -1.896449 2.497163 -0.003176 9 1 0 -1.909088 -2.496959 -0.012722 10 1 0 -4.051539 -1.237860 0.065254 11 8 0 2.659282 -0.003072 -1.138738 12 8 0 2.402014 -0.000253 1.340670 13 16 0 1.802268 0.002417 0.026215 14 6 0 0.652978 1.347062 -0.099705 15 1 0 0.783241 2.090637 0.712834 16 1 0 0.785174 1.934389 -1.030386 17 6 0 0.648746 -1.351339 -0.091578 18 1 0 0.779198 -2.088406 0.726080 19 1 0 0.789424 -1.940801 -1.020676 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5252738 0.6789989 0.6027774 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 341.2056515122 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001505 -0.000034 0.000263 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) = -0.101372406894 A.U. after 16 cycles NFock= 15 Conv=0.22D-08 -V/T= 0.9971 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 -0.000134078 -0.000075526 -0.000029826 2 6 -0.000667775 0.000286636 0.000366761 3 6 -0.000920931 0.001040984 -0.000380440 4 6 0.000193599 0.000754519 0.000414657 5 6 -0.000225150 -0.000039830 0.000378182 6 6 0.000076839 0.000118435 0.000155258 7 1 0.000078467 0.000008170 -0.000014914 8 1 -0.000080507 0.000028178 0.000028087 9 1 0.000078730 0.000037880 -0.000078032 10 1 -0.000045106 -0.000065534 -0.000092966 11 8 -0.000021107 -0.000709210 -0.000196419 12 8 0.000539673 -0.000246293 -0.001330059 13 16 0.002589631 -0.001548302 0.002168989 14 6 -0.000736976 0.001838473 0.000030328 15 1 -0.000287804 0.000323221 -0.000265224 16 1 -0.000576578 -0.001015328 -0.000445217 17 6 -0.000685513 -0.000590799 -0.001002005 18 1 0.000177108 0.000132292 0.000099544 19 1 0.000647476 -0.000277966 0.000193297 ------------------------------------------------------------------- Cartesian Forces: Max 0.002589631 RMS 0.000706544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317772 RMS 0.000651335 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 Swapping is turned off. Update second derivatives using D2CorX and points 18 17 19 20 21 22 DE= -4.43D-05 DEPred=-1.04D-04 R= 4.28D-01 Trust test= 4.28D-01 RLast= 1.04D-01 DXMaxT set to 1.08D+00 ITU= 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00627 0.01530 0.01848 0.01983 0.02018 Eigenvalues --- 0.02115 0.02128 0.02153 0.02231 0.02282 Eigenvalues --- 0.03030 0.04019 0.05261 0.06669 0.07296 Eigenvalues --- 0.08058 0.08526 0.10109 0.11285 0.11650 Eigenvalues --- 0.13748 0.15888 0.15989 0.16001 0.16086 Eigenvalues --- 0.18330 0.21992 0.22429 0.23603 0.24576 Eigenvalues --- 0.26357 0.29202 0.33637 0.33670 0.33675 Eigenvalues --- 0.33912 0.35383 0.36377 0.39333 0.40351 Eigenvalues --- 0.40540 0.41503 0.42693 0.46310 0.48440 Eigenvalues --- 0.55864 0.56663 0.67292 0.81319 0.85608 Eigenvalues --- 0.97903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-5.94845868D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63565 0.36435 Iteration 1 RMS(Cart)= 0.00682593 RMS(Int)= 0.00003239 Iteration 2 RMS(Cart)= 0.00003532 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65032 -0.00007 0.00081 -0.00153 -0.00073 2.64959 R2 2.63740 0.00011 -0.00017 0.00158 0.00141 2.63880 R3 2.05884 -0.00006 0.00006 -0.00012 -0.00006 2.05878 R4 2.63176 0.00071 -0.00049 0.00120 0.00072 2.63247 R5 2.05680 0.00004 0.00023 -0.00032 -0.00009 2.05671 R6 2.68053 0.00133 0.00107 -0.00067 0.00041 2.68095 R7 2.81707 0.00083 -0.00116 0.00048 -0.00067 2.81640 R8 2.63241 0.00029 0.00019 0.00136 0.00155 2.63396 R9 2.81416 0.00201 0.00121 0.00102 0.00223 2.81640 R10 2.65019 0.00012 0.00077 -0.00129 -0.00052 2.64966 R11 2.05682 0.00001 -0.00014 0.00035 0.00020 2.05703 R12 2.05917 -0.00011 -0.00014 0.00029 0.00015 2.05933 R13 2.73300 0.00067 0.00091 -0.00220 -0.00129 2.73172 R14 2.73031 0.00011 -0.00071 0.00224 0.00153 2.73183 R15 4.98152 0.00228 0.00239 0.00774 0.01013 4.99165 R16 3.36835 -0.00047 0.00249 -0.00329 -0.00080 3.36755 R17 2.09589 0.00041 -0.00049 0.00239 0.00190 2.09779 R18 2.09461 0.00108 0.00021 -0.00121 -0.00100 2.09361 R19 2.09483 0.00021 -0.00006 0.00064 0.00058 2.09541 R20 2.09622 0.00038 0.00189 -0.00198 -0.00010 2.09612 A1 2.10208 0.00012 0.00002 0.00020 0.00022 2.10230 A2 2.08627 -0.00003 -0.00018 0.00055 0.00037 2.08664 A3 2.09484 -0.00009 0.00016 -0.00075 -0.00059 2.09425 A4 2.08414 -0.00010 -0.00015 0.00008 -0.00005 2.08409 A5 2.09773 -0.00002 -0.00028 0.00068 0.00039 2.09812 A6 2.10131 0.00012 0.00043 -0.00076 -0.00034 2.10097 A7 2.09693 0.00006 0.00043 -0.00034 0.00010 2.09703 A8 2.16919 0.00056 -0.00023 0.00035 0.00009 2.16928 A9 2.01703 -0.00063 -0.00019 0.00001 -0.00017 2.01686 A10 2.09685 -0.00049 -0.00048 0.00030 -0.00017 2.09669 A11 2.01248 0.00100 0.00040 0.00093 0.00134 2.01382 A12 2.17381 -0.00051 0.00008 -0.00117 -0.00113 2.17268 A13 2.08377 0.00022 0.00006 -0.00026 -0.00018 2.08359 A14 2.10197 -0.00016 0.00002 -0.00049 -0.00049 2.10149 A15 2.09745 -0.00006 -0.00008 0.00075 0.00066 2.09811 A16 2.10259 0.00019 0.00007 -0.00002 0.00006 2.10265 A17 2.09475 -0.00014 0.00009 -0.00064 -0.00056 2.09419 A18 2.08585 -0.00005 -0.00016 0.00066 0.00049 2.08634 A19 0.68651 0.00232 0.00150 0.00114 0.00261 0.68912 A20 2.07926 -0.00029 -0.00262 0.00052 -0.00210 2.07716 A21 1.90432 0.00068 -0.00001 0.00210 0.00209 1.90641 A22 1.90430 0.00110 0.00428 -0.00029 0.00399 1.90829 A23 1.94269 0.00074 0.00324 0.00273 0.00596 1.94865 A24 1.93876 0.00023 0.00610 -0.00067 0.00542 1.94418 A25 1.43481 0.00048 0.00238 -0.00244 -0.00007 1.43474 A26 1.81923 -0.00039 0.00154 0.00388 0.00542 1.82464 A27 1.83014 0.00085 0.00064 0.00195 0.00261 1.83275 A28 1.95405 -0.00099 0.00210 -0.00332 -0.00122 1.95283 A29 1.94226 0.00071 -0.00065 0.00086 0.00021 1.94246 A30 1.96068 0.00038 0.00074 -0.00032 0.00043 1.96111 A31 1.95721 -0.00086 -0.00262 0.00276 0.00014 1.95735 A32 1.82301 -0.00012 -0.00025 -0.00196 -0.00221 1.82080 A33 3.75798 -0.00016 0.00764 0.00321 0.01084 3.76882 A34 3.25403 0.00008 0.00392 0.00144 0.00534 3.25938 A35 2.10580 0.00009 -0.00042 0.00123 0.00081 2.10661 A36 2.26871 -0.00110 -0.01058 -0.00326 -0.01385 2.25486 D1 0.00251 0.00006 0.00030 -0.00130 -0.00100 0.00152 D2 -3.13907 0.00008 0.00093 -0.00244 -0.00151 -3.14058 D3 -3.13936 -0.00003 0.00022 -0.00174 -0.00152 -3.14088 D4 0.00224 -0.00001 0.00084 -0.00288 -0.00203 0.00021 D5 0.00168 -0.00005 -0.00288 0.00321 0.00033 0.00201 D6 3.14096 -0.00008 -0.00328 0.00394 0.00066 -3.14156 D7 -3.13963 0.00004 -0.00279 0.00365 0.00086 -3.13878 D8 -0.00035 0.00001 -0.00319 0.00438 0.00119 0.00083 D9 -0.00555 0.00005 0.00496 -0.00554 -0.00058 -0.00613 D10 -3.13800 0.00011 0.00439 -0.00803 -0.00364 3.14155 D11 3.13603 0.00004 0.00433 -0.00440 -0.00007 3.13597 D12 0.00359 0.00009 0.00376 -0.00689 -0.00312 0.00047 D13 0.00448 -0.00017 -0.00775 0.01060 0.00285 0.00733 D14 -3.12820 0.00012 -0.00803 0.00249 -0.00555 -3.13375 D15 3.13769 -0.00021 -0.00723 0.01288 0.00565 -3.13984 D16 0.00501 0.00008 -0.00751 0.00477 -0.00274 0.00226 D17 2.47833 0.00078 0.00563 0.00599 0.01162 2.48995 D18 -1.11735 0.00011 -0.00023 0.00392 0.00368 -1.11367 D19 -0.65449 0.00083 0.00509 0.00360 0.00869 -0.64580 D20 2.03302 0.00016 -0.00077 0.00153 0.00075 2.03377 D21 -0.00028 0.00017 0.00515 -0.00865 -0.00349 -0.00378 D22 3.13987 0.00019 0.00495 -0.00596 -0.00101 3.13886 D23 3.13153 -0.00014 0.00546 0.00027 0.00572 3.13725 D24 -0.01151 -0.00013 0.00526 0.00295 0.00820 -0.00330 D25 0.08692 -0.00094 0.00615 -0.00933 -0.00319 0.08373 D26 2.21746 -0.00050 0.00866 -0.01034 -0.00168 2.21578 D27 -2.03284 -0.00082 0.00926 -0.01435 -0.00509 -2.03793 D28 -3.04532 -0.00063 0.00586 -0.01786 -0.01200 -3.05732 D29 -0.91478 -0.00019 0.00837 -0.01887 -0.01050 -0.92527 D30 1.11811 -0.00051 0.00897 -0.02287 -0.01391 1.10421 D31 -0.00277 -0.00006 0.00011 0.00182 0.00193 -0.00085 D32 3.14112 -0.00004 0.00050 0.00110 0.00160 -3.14047 D33 3.14026 -0.00008 0.00031 -0.00086 -0.00055 3.13971 D34 0.00096 -0.00005 0.00070 -0.00158 -0.00088 0.00009 D35 2.21281 0.00007 -0.00064 -0.00166 -0.00231 2.21050 D36 -1.86886 0.00183 0.00118 0.00148 0.00266 -1.86620 D37 1.45827 -0.00108 -0.00324 -0.00609 -0.00931 1.44896 D38 -2.89615 -0.00072 -0.00646 -0.00765 -0.01413 -2.91028 D39 -2.11408 -0.00046 -0.00375 0.01034 0.00659 -2.10749 D40 2.04290 -0.00002 -0.00716 0.01331 0.00614 2.04904 D41 -0.00416 0.00046 -0.00557 0.01415 0.00858 0.00441 D42 1.87041 -0.00146 -0.00363 0.00826 0.00463 1.87504 D43 -0.25580 -0.00101 -0.00704 0.01123 0.00418 -0.25162 D44 -2.30286 -0.00054 -0.00545 0.01207 0.00662 -2.29624 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.039370 0.001800 NO RMS Displacement 0.006826 0.001200 NO Predicted change in Energy=-5.548101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.474118 9.918813 0.956019 2 6 0 -8.474710 8.997842 -0.101200 3 6 0 -7.405480 8.115879 -0.240707 4 6 0 -6.323627 8.156898 0.676141 5 6 0 -6.330278 9.074143 1.725611 6 6 0 -7.412048 9.955737 1.861868 7 1 0 -9.309447 10.609221 1.067763 8 1 0 -9.304075 8.973089 -0.805527 9 1 0 -5.503751 9.107789 2.433157 10 1 0 -7.419393 10.674634 2.680823 11 8 0 -5.817298 4.953266 -0.878208 12 8 0 -4.803924 6.832881 -2.161424 13 16 0 -5.679827 6.373990 -1.106890 14 6 0 -7.294368 7.095238 -1.321057 15 1 0 -7.426204 7.547501 -2.326246 16 1 0 -8.101420 6.339776 -1.247851 17 6 0 -5.232724 7.173902 0.421465 18 1 0 -4.239448 7.663710 0.366454 19 1 0 -5.136982 6.452510 1.258599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402105 0.000000 3 C 2.413443 1.393044 0.000000 4 C 2.794152 2.436925 1.418696 0.000000 5 C 2.429360 2.818093 2.437362 1.393832 0.000000 6 C 1.396395 2.429085 2.793912 2.413800 1.402141 7 H 1.089461 2.158657 3.399108 3.883603 3.415359 8 H 2.164778 1.088363 2.158354 3.427036 3.906448 9 H 3.415080 3.906616 3.427829 2.159513 1.088531 10 H 2.158392 3.415403 3.883652 3.399771 2.158744 11 O 5.922815 4.901446 3.595950 3.596614 4.901494 12 O 5.719418 4.733524 3.478985 3.480560 4.739414 13 S 4.962804 3.963254 2.600449 2.602392 3.966986 14 C 3.814375 2.549737 1.490373 2.461354 3.758686 15 H 4.182644 2.855466 2.161703 3.255975 4.466457 16 H 4.219651 2.918813 2.157131 3.188139 4.410803 17 C 4.280995 3.756382 2.458996 1.490373 2.552711 18 H 4.833788 4.464981 3.255282 2.164011 2.864996 19 H 4.821129 4.412278 3.187601 2.156924 2.918049 6 7 8 9 10 6 C 0.000000 7 H 2.158186 0.000000 8 H 3.414727 2.487201 0.000000 9 H 2.164944 4.312994 4.994965 0.000000 10 H 1.089749 2.485667 4.312993 2.487172 0.000000 11 O 5.922496 6.926163 5.321830 5.321984 6.925855 12 O 5.722012 6.707319 5.164330 5.174470 6.711713 13 S 4.964175 5.986688 4.470046 4.476226 5.989023 14 C 4.281042 4.702667 2.798395 4.620692 5.370545 15 H 4.831160 4.943686 2.805582 5.364909 5.903368 16 H 4.818793 5.004953 2.928544 5.287684 5.889876 17 C 3.816126 5.370175 4.617194 2.803619 4.705459 18 H 4.189874 5.905316 5.360826 2.820477 4.953183 19 H 4.220481 5.892718 5.289480 2.926536 5.005842 11 12 13 14 15 11 O 0.000000 12 O 2.491290 0.000000 13 S 1.445562 1.445624 0.000000 14 C 2.639299 2.641469 1.781238 0.000000 15 H 3.378676 2.722903 2.431829 1.110102 0.000000 16 H 2.697455 3.457058 2.425934 1.107888 1.754267 17 C 2.638579 2.640356 1.782030 2.700546 3.535654 18 H 3.374211 2.720124 2.430805 3.536013 4.173674 19 H 2.697500 3.457191 2.428248 3.423747 4.392114 16 17 18 19 16 H 0.000000 17 C 3.422251 0.000000 18 H 4.390172 1.108844 0.000000 19 H 3.883671 1.109219 1.751712 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 -3.107770 0.699345 0.030631 2 6 0 -1.898982 1.408747 -0.007829 3 6 0 -0.695699 0.708118 -0.050249 4 6 0 -0.696670 -0.710574 -0.046860 5 6 0 -1.902125 -1.409343 -0.009891 6 6 0 -3.109258 -0.697047 0.028401 7 1 0 -4.050240 1.244888 0.063168 8 1 0 -1.902338 2.497102 -0.004995 9 1 0 -1.908170 -2.497858 -0.009706 10 1 0 -4.053193 -1.240773 0.058421 11 8 0 2.653967 -0.004463 -1.146982 12 8 0 2.417772 0.003804 1.333072 13 16 0 1.805620 0.000794 0.023458 14 6 0 0.648640 1.350064 -0.093503 15 1 0 0.775659 2.089007 0.725128 16 1 0 0.786155 1.937717 -1.022572 17 6 0 0.648829 -1.350466 -0.084064 18 1 0 0.780250 -2.084649 0.736448 19 1 0 0.786250 -1.945933 -1.009753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5248269 0.6773827 0.6013504 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 341.0458363868 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000466 -0.000553 -0.000247 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) = -0.101437476828 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 0.9971 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 0.000287073 0.000062316 0.000307532 2 6 -0.000409629 0.000163311 0.000334175 3 6 -0.000355910 0.000410233 -0.000042941 4 6 -0.000043165 0.000172440 0.000738787 5 6 -0.000015598 -0.000216723 -0.000340363 6 6 -0.000239454 0.000092106 -0.000138836 7 1 0.000049311 -0.000024151 0.000013799 8 1 -0.000094577 0.000024106 0.000011362 9 1 -0.000042736 0.000011034 -0.000085470 10 1 -0.000037161 -0.000128753 -0.000134070 11 8 -0.000223445 -0.000888756 0.000121804 12 8 0.000112354 -0.000312440 -0.000332421 13 16 0.000016081 0.001006110 0.000695029 14 6 0.001986861 0.000778030 -0.000058626 15 1 0.000003334 -0.000420828 0.000244802 16 1 -0.000837992 -0.000541127 -0.000458234 17 6 -0.000682548 -0.000050161 -0.001115699 18 1 0.000056183 0.000146442 0.000006056 19 1 0.000471018 -0.000283186 0.000233314 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986861 RMS 0.000465119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949156 RMS 0.000255836 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 18 17 19 20 21 22 23 DE= -6.51D-05 DEPred=-5.55D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 1.8144D+00 1.3710D-01 Trust test= 1.17D+00 RLast= 4.57D-02 DXMaxT set to 1.08D+00 ITU= 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00650 0.01198 0.01874 0.01936 0.02026 Eigenvalues --- 0.02039 0.02122 0.02153 0.02208 0.02282 Eigenvalues --- 0.03145 0.04002 0.05252 0.06623 0.07020 Eigenvalues --- 0.08170 0.08528 0.10184 0.11472 0.11569 Eigenvalues --- 0.14065 0.15867 0.15987 0.16000 0.16081 Eigenvalues --- 0.17937 0.21942 0.22165 0.23163 0.24287 Eigenvalues --- 0.26398 0.31306 0.33642 0.33673 0.33718 Eigenvalues --- 0.34025 0.35274 0.36467 0.39025 0.40412 Eigenvalues --- 0.40988 0.41588 0.42754 0.46751 0.48450 Eigenvalues --- 0.55451 0.63144 0.67010 0.79703 0.86550 Eigenvalues --- 0.95430 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.55480057D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32708 -0.24169 -0.08539 Iteration 1 RMS(Cart)= 0.01076084 RMS(Int)= 0.00006394 Iteration 2 RMS(Cart)= 0.00007699 RMS(Int)= 0.00001303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64959 0.00003 -0.00043 0.00013 -0.00030 2.64930 R2 2.63880 -0.00041 0.00050 -0.00008 0.00043 2.63923 R3 2.05878 -0.00005 -0.00003 -0.00003 -0.00006 2.05872 R4 2.63247 0.00051 0.00035 0.00072 0.00107 2.63354 R5 2.05671 0.00006 -0.00008 -0.00005 -0.00014 2.05657 R6 2.68095 0.00004 -0.00011 0.00036 0.00024 2.68118 R7 2.81640 0.00061 0.00005 0.00146 0.00151 2.81791 R8 2.63396 -0.00044 0.00046 -0.00003 0.00043 2.63439 R9 2.81640 0.00024 0.00045 0.00053 0.00097 2.81737 R10 2.64966 -0.00001 -0.00035 0.00005 -0.00030 2.64937 R11 2.05703 -0.00009 0.00010 0.00007 0.00017 2.05720 R12 2.05933 -0.00019 0.00008 -0.00016 -0.00008 2.05925 R13 2.73172 0.00091 -0.00063 0.00130 0.00067 2.73239 R14 2.73183 0.00041 0.00067 0.00199 0.00267 2.73450 R15 4.99165 -0.00028 0.00275 -0.00577 -0.00302 4.98863 R16 3.36755 -0.00059 -0.00085 -0.00238 -0.00323 3.36432 R17 2.09779 -0.00039 0.00074 0.00048 0.00122 2.09901 R18 2.09361 0.00095 -0.00038 0.00255 0.00217 2.09578 R19 2.09541 0.00011 0.00020 0.00046 0.00067 2.09608 R20 2.09612 0.00040 -0.00047 0.00027 -0.00021 2.09591 A1 2.10230 0.00002 0.00007 0.00024 0.00031 2.10261 A2 2.08664 0.00001 0.00016 0.00025 0.00041 2.08705 A3 2.09425 -0.00004 -0.00023 -0.00049 -0.00072 2.09352 A4 2.08409 -0.00013 0.00002 -0.00014 -0.00013 2.08396 A5 2.09812 0.00000 0.00019 0.00019 0.00039 2.09850 A6 2.10097 0.00013 -0.00021 -0.00005 -0.00025 2.10072 A7 2.09703 -0.00010 -0.00007 -0.00025 -0.00032 2.09672 A8 2.16928 0.00064 0.00008 0.00208 0.00218 2.17147 A9 2.01686 -0.00054 -0.00001 -0.00181 -0.00185 2.01500 A10 2.09669 0.00000 0.00006 0.00014 0.00020 2.09689 A11 2.01382 -0.00008 0.00034 -0.00035 -0.00005 2.01376 A12 2.17268 0.00007 -0.00039 0.00021 -0.00015 2.17253 A13 2.08359 0.00011 -0.00007 0.00007 -0.00001 2.08358 A14 2.10149 -0.00007 -0.00016 -0.00032 -0.00048 2.10101 A15 2.09811 -0.00004 0.00024 0.00025 0.00049 2.09860 A16 2.10265 0.00009 0.00000 -0.00005 -0.00005 2.10260 A17 2.09419 -0.00008 -0.00020 -0.00039 -0.00060 2.09360 A18 2.08634 -0.00001 0.00020 0.00045 0.00065 2.08699 A19 0.68912 -0.00006 0.00050 0.00068 0.00115 0.69027 A20 2.07716 -0.00018 -0.00007 -0.00073 -0.00082 2.07634 A21 1.90641 0.00012 0.00069 0.00031 0.00100 1.90741 A22 1.90829 0.00008 0.00030 -0.00066 -0.00034 1.90795 A23 1.94865 0.00063 0.00119 0.00843 0.00960 1.95825 A24 1.94418 0.00000 0.00034 0.00024 0.00059 1.94477 A25 1.43474 -0.00013 -0.00058 -0.00207 -0.00263 1.43210 A26 1.82464 -0.00023 0.00141 -0.00287 -0.00146 1.82318 A27 1.83275 0.00037 0.00070 0.00167 0.00233 1.83508 A28 1.95283 -0.00009 -0.00089 0.00039 -0.00050 1.95233 A29 1.94246 0.00000 0.00022 -0.00054 -0.00031 1.94216 A30 1.96111 0.00002 -0.00003 0.00057 0.00054 1.96165 A31 1.95735 -0.00025 0.00066 0.00069 0.00137 1.95871 A32 1.82080 -0.00007 -0.00066 -0.00278 -0.00345 1.81735 A33 3.76882 -0.00023 0.00176 -0.00263 -0.00087 3.76795 A34 3.25938 -0.00035 0.00083 -0.00494 -0.00409 3.25529 A35 2.10661 -0.00004 0.00036 -0.00282 -0.00243 2.10418 A36 2.25486 -0.00054 -0.00205 -0.00629 -0.00833 2.24652 D1 0.00152 0.00001 -0.00040 -0.00067 -0.00107 0.00045 D2 -3.14058 0.00004 -0.00071 -0.00034 -0.00105 3.14155 D3 -3.14088 -0.00001 -0.00055 -0.00174 -0.00228 3.14003 D4 0.00021 0.00001 -0.00086 -0.00140 -0.00227 -0.00206 D5 0.00201 -0.00004 0.00078 -0.00048 0.00031 0.00232 D6 -3.14156 -0.00001 0.00098 0.00101 0.00199 -3.13957 D7 -3.13878 -0.00002 0.00094 0.00059 0.00153 -3.13725 D8 0.00083 0.00001 0.00114 0.00208 0.00321 0.00405 D9 -0.00613 0.00008 -0.00135 0.00199 0.00063 -0.00550 D10 3.14155 0.00008 -0.00222 -0.00185 -0.00408 3.13748 D11 3.13597 0.00005 -0.00104 0.00165 0.00062 3.13659 D12 0.00047 0.00006 -0.00190 -0.00218 -0.00409 -0.00363 D13 0.00733 -0.00013 0.00275 -0.00219 0.00057 0.00790 D14 -3.13375 -0.00008 0.00007 -0.00369 -0.00361 -3.13736 D15 -3.13984 -0.00013 0.00354 0.00134 0.00488 -3.13496 D16 0.00226 -0.00008 0.00086 -0.00016 0.00071 0.00297 D17 2.48995 0.00014 0.00248 0.01196 0.01446 2.50442 D18 -1.11367 0.00024 0.00126 0.01546 0.01673 -1.09693 D19 -0.64580 0.00015 0.00165 0.00828 0.00995 -0.63585 D20 2.03377 0.00024 0.00043 0.01178 0.01222 2.04598 D21 -0.00378 0.00010 -0.00235 0.00103 -0.00133 -0.00510 D22 3.13886 0.00007 -0.00149 0.00078 -0.00071 3.13814 D23 3.13725 0.00004 0.00059 0.00267 0.00325 3.14050 D24 -0.00330 0.00001 0.00145 0.00242 0.00386 0.00056 D25 0.08373 -0.00025 -0.00248 -0.00956 -0.01204 0.07169 D26 2.21578 -0.00003 -0.00258 -0.00757 -0.01016 2.20562 D27 -2.03793 -0.00018 -0.00384 -0.01114 -0.01497 -2.05290 D28 -3.05732 -0.00020 -0.00530 -0.01114 -0.01642 -3.07374 D29 -0.92527 0.00002 -0.00540 -0.00914 -0.01454 -0.93982 D30 1.10421 -0.00013 -0.00665 -0.01271 -0.01935 1.08485 D31 -0.00085 -0.00002 0.00061 0.00029 0.00089 0.00005 D32 -3.14047 -0.00004 0.00041 -0.00119 -0.00078 -3.14125 D33 3.13971 0.00002 -0.00025 0.00054 0.00028 3.13999 D34 0.00009 -0.00001 -0.00045 -0.00094 -0.00140 -0.00131 D35 2.21050 0.00008 -0.00060 0.00199 0.00140 2.21190 D36 -1.86620 0.00018 0.00059 0.00117 0.00180 -1.86439 D37 1.44896 -0.00005 -0.00229 -0.00846 -0.01076 1.43820 D38 -2.91028 -0.00001 -0.00311 -0.01031 -0.01342 -2.92370 D39 -2.10749 0.00019 0.00303 0.00940 0.01243 -2.09505 D40 2.04904 0.00004 0.00369 0.00751 0.01121 2.06025 D41 0.00441 0.00029 0.00411 0.01019 0.01431 0.01872 D42 1.87504 0.00027 0.00236 0.01064 0.01299 1.88803 D43 -0.25162 0.00012 0.00302 0.00875 0.01177 -0.23985 D44 -2.29624 0.00037 0.00344 0.01144 0.01487 -2.28138 Item Value Threshold Converged? Maximum Force 0.000949 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.050659 0.001800 NO RMS Displacement 0.010747 0.001200 NO Predicted change in Energy=-3.124287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.477140 9.916147 0.959942 2 6 0 -8.476078 8.999409 -0.100740 3 6 0 -7.403927 8.120804 -0.244592 4 6 0 -6.321884 8.161336 0.672246 5 6 0 -6.331175 9.073761 1.726188 6 6 0 -7.414950 9.952073 1.866039 7 1 0 -9.313114 10.605302 1.074270 8 1 0 -9.305784 8.974706 -0.804553 9 1 0 -5.504491 9.106009 2.433756 10 1 0 -7.425343 10.666812 2.688535 11 8 0 -5.830352 4.947653 -0.857150 12 8 0 -4.803736 6.806074 -2.162313 13 16 0 -5.683287 6.365215 -1.101207 14 6 0 -7.290147 7.099785 -1.325410 15 1 0 -7.411808 7.555336 -2.331109 16 1 0 -8.104091 6.349239 -1.261048 17 6 0 -5.229940 7.179154 0.415873 18 1 0 -4.238204 7.671691 0.351169 19 1 0 -5.123670 6.466315 1.258897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401947 0.000000 3 C 2.413700 1.393610 0.000000 4 C 2.794148 2.437299 1.418821 0.000000 5 C 2.429386 2.818475 2.437805 1.394058 0.000000 6 C 1.396621 2.429358 2.794357 2.413851 1.401984 7 H 1.089430 2.158743 3.399577 3.883562 3.415051 8 H 2.164811 1.088291 2.158649 3.427269 3.906758 9 H 3.415420 3.907091 3.428124 2.159503 1.088623 10 H 2.158196 3.415308 3.884051 3.400067 2.158965 11 O 5.915509 4.897831 3.594475 3.592828 4.893794 12 O 5.737154 4.748357 3.488146 3.489446 4.753516 13 S 4.966193 3.967315 2.603168 2.603650 3.968644 14 C 3.816239 2.552414 1.491171 2.460702 3.758783 15 H 4.188004 2.862265 2.161798 3.251970 4.464866 16 H 4.218388 2.916863 2.159133 3.193366 4.414728 17 C 4.281524 3.757343 2.459499 1.490888 2.553268 18 H 4.834954 4.463926 3.252451 2.164386 2.870019 19 H 4.820424 4.416313 3.193334 2.157075 2.911221 6 7 8 9 10 6 C 0.000000 7 H 2.157923 0.000000 8 H 3.415050 2.487745 0.000000 9 H 2.165175 4.312968 4.995370 0.000000 10 H 1.089706 2.484615 4.312882 2.488110 0.000000 11 O 5.913623 6.918743 5.319638 5.313019 6.915537 12 O 5.739632 6.726373 5.178312 5.186965 6.731185 13 S 4.966765 5.990550 4.474364 4.476593 5.991714 14 C 4.282110 4.705264 2.801680 4.620046 5.371565 15 H 4.833260 4.951148 2.816404 5.361565 5.905784 16 H 4.820166 5.002951 2.923274 5.292379 5.890785 17 C 3.816586 5.370687 4.618003 2.803569 4.706224 18 H 4.193649 5.906240 5.358537 2.828060 4.959021 19 H 4.215341 5.892092 5.295275 2.914328 4.998574 11 12 13 14 15 11 O 0.000000 12 O 2.492212 0.000000 13 S 1.445917 1.447035 0.000000 14 C 2.642336 2.639870 1.780972 0.000000 15 H 3.387265 2.718809 2.432453 1.110746 0.000000 16 H 2.701382 3.451568 2.426128 1.109038 1.754695 17 C 2.638310 2.639675 1.780323 2.698670 3.528167 18 H 3.378661 2.717850 2.429926 3.528789 4.156911 19 H 2.698775 3.452893 2.427650 3.431261 4.394278 16 17 18 19 16 H 0.000000 17 C 3.429514 0.000000 18 H 4.392403 1.109198 0.000000 19 H 3.904707 1.109109 1.749558 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 -3.110127 0.698294 0.024876 2 6 0 -1.902063 1.408935 -0.007178 3 6 0 -0.697361 0.709169 -0.041371 4 6 0 -0.697418 -0.709644 -0.036863 5 6 0 -1.902697 -1.409540 -0.007731 6 6 0 -3.110495 -0.698326 0.023213 7 1 0 -4.053528 1.242402 0.053131 8 1 0 -1.906241 2.497216 -0.005803 9 1 0 -1.907304 -2.498153 -0.007410 10 1 0 -4.054487 -1.242204 0.046360 11 8 0 2.642014 -0.008109 -1.161341 12 8 0 2.435509 0.007158 1.322253 13 16 0 1.806827 0.000730 0.018938 14 6 0 0.648557 1.349805 -0.082388 15 1 0 0.776903 2.082074 0.742880 16 1 0 0.784791 1.947460 -1.006626 17 6 0 0.649094 -1.348835 -0.069827 18 1 0 0.782037 -2.074806 0.758190 19 1 0 0.783472 -1.957200 -0.987410 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5256169 0.6764807 0.6006369 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 340.9747691879 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000606 -0.000771 -0.000096 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101487240966 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9971 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 0.000447089 0.000150059 0.000280010 2 6 0.000078804 -0.000220841 0.000099929 3 6 -0.000232285 -0.000054983 0.000012731 4 6 -0.000154051 -0.000075957 0.000635710 5 6 0.000137432 -0.000239875 -0.000535324 6 6 -0.000363163 -0.000012495 -0.000186656 7 1 -0.000029496 -0.000083413 0.000020647 8 1 -0.000101003 0.000024762 0.000001995 9 1 -0.000109649 0.000028198 -0.000086855 10 1 0.000036931 -0.000099217 -0.000138238 11 8 -0.000381866 -0.000428336 0.000086417 12 8 -0.000465195 -0.000739643 0.000492641 13 16 0.000569363 0.001503750 -0.000625310 14 6 0.001040642 0.000714606 0.000041019 15 1 0.000147641 -0.000558852 0.000479692 16 1 -0.000462958 -0.000065338 -0.000388578 17 6 -0.000473982 0.000359443 -0.000372025 18 1 -0.000032509 0.000218838 -0.000125214 19 1 0.000348255 -0.000420707 0.000307407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503750 RMS 0.000402935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000679698 RMS 0.000208626 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 18 17 19 20 21 22 23 24 DE= -4.98D-05 DEPred=-3.12D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 1.8144D+00 1.8441D-01 Trust test= 1.59D+00 RLast= 6.15D-02 DXMaxT set to 1.08D+00 ITU= 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 1 ITU= 1 0 1 0 Eigenvalues --- 0.00383 0.00915 0.01881 0.01969 0.02016 Eigenvalues --- 0.02046 0.02123 0.02175 0.02221 0.02290 Eigenvalues --- 0.02935 0.04004 0.05233 0.06559 0.06796 Eigenvalues --- 0.08287 0.08692 0.10461 0.11542 0.11702 Eigenvalues --- 0.14028 0.15977 0.15995 0.16003 0.16084 Eigenvalues --- 0.18002 0.21928 0.22185 0.23122 0.24237 Eigenvalues --- 0.26311 0.30299 0.33643 0.33674 0.33718 Eigenvalues --- 0.33973 0.35161 0.36617 0.39009 0.40418 Eigenvalues --- 0.41023 0.42333 0.43540 0.46470 0.48471 Eigenvalues --- 0.55652 0.62513 0.68368 0.83623 0.86760 Eigenvalues --- 1.10911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-1.21601163D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22694 -0.99940 -0.08160 -0.14594 Iteration 1 RMS(Cart)= 0.02263892 RMS(Int)= 0.00029171 Iteration 2 RMS(Cart)= 0.00034013 RMS(Int)= 0.00007117 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64930 -0.00002 -0.00086 -0.00002 -0.00086 2.64843 R2 2.63923 -0.00050 0.00091 -0.00043 0.00051 2.63974 R3 2.05872 -0.00003 -0.00011 0.00010 -0.00001 2.05871 R4 2.63354 -0.00013 0.00167 -0.00055 0.00110 2.63464 R5 2.05657 0.00008 -0.00028 0.00020 -0.00008 2.05649 R6 2.68118 -0.00020 -0.00004 0.00038 0.00030 2.68148 R7 2.81791 -0.00019 0.00216 0.00076 0.00292 2.82082 R8 2.63439 -0.00064 0.00080 -0.00059 0.00019 2.63458 R9 2.81737 -0.00024 0.00122 -0.00029 0.00093 2.81830 R10 2.64937 -0.00007 -0.00079 -0.00003 -0.00080 2.64856 R11 2.05720 -0.00014 0.00032 -0.00020 0.00012 2.05732 R12 2.05925 -0.00017 -0.00001 -0.00029 -0.00030 2.05895 R13 2.73239 0.00047 0.00016 0.00019 0.00036 2.73274 R14 2.73450 -0.00065 0.00390 0.00005 0.00402 2.73852 R15 4.98863 -0.00040 -0.00236 0.00352 0.00113 4.98976 R16 3.36432 -0.00012 -0.00514 -0.00111 -0.00624 3.35808 R17 2.09901 -0.00068 0.00212 -0.00088 0.00124 2.10025 R18 2.09578 0.00036 0.00236 -0.00006 0.00230 2.09807 R19 2.09608 0.00008 0.00098 0.00023 0.00120 2.09728 R20 2.09591 0.00054 -0.00103 0.00130 0.00027 2.09619 A1 2.10261 -0.00002 0.00042 0.00001 0.00044 2.10304 A2 2.08705 -0.00002 0.00066 -0.00026 0.00040 2.08745 A3 2.09352 0.00004 -0.00108 0.00025 -0.00083 2.09269 A4 2.08396 -0.00009 -0.00012 0.00020 0.00004 2.08400 A5 2.09850 -0.00002 0.00068 -0.00039 0.00030 2.09881 A6 2.10072 0.00011 -0.00056 0.00019 -0.00035 2.10038 A7 2.09672 0.00000 -0.00054 -0.00024 -0.00076 2.09596 A8 2.17147 0.00018 0.00279 -0.00038 0.00258 2.17405 A9 2.01500 -0.00018 -0.00224 0.00062 -0.00182 2.01318 A10 2.09689 0.00003 0.00040 0.00003 0.00044 2.09733 A11 2.01376 -0.00010 0.00008 0.00097 0.00084 2.01460 A12 2.17253 0.00007 -0.00047 -0.00099 -0.00130 2.17123 A13 2.08358 0.00004 -0.00008 0.00015 0.00002 2.08360 A14 2.10101 0.00001 -0.00070 0.00026 -0.00042 2.10059 A15 2.09860 -0.00005 0.00078 -0.00041 0.00040 2.09899 A16 2.10260 0.00004 -0.00007 -0.00012 -0.00019 2.10241 A17 2.09360 0.00000 -0.00089 0.00026 -0.00063 2.09296 A18 2.08699 -0.00004 0.00097 -0.00014 0.00082 2.08781 A19 0.69027 -0.00032 0.00141 -0.00056 0.00069 0.69096 A20 2.07634 -0.00016 -0.00043 -0.00074 -0.00122 2.07512 A21 1.90741 -0.00002 0.00170 0.00108 0.00282 1.91022 A22 1.90795 0.00013 -0.00122 -0.00045 -0.00151 1.90644 A23 1.95825 0.00033 0.01183 0.00626 0.01792 1.97617 A24 1.94477 -0.00003 -0.00049 0.00117 0.00072 1.94549 A25 1.43210 -0.00024 -0.00420 -0.00183 -0.00595 1.42616 A26 1.82318 -0.00013 -0.00117 -0.00193 -0.00312 1.82007 A27 1.83508 0.00008 0.00319 -0.00050 0.00243 1.83751 A28 1.95233 0.00011 -0.00173 0.00019 -0.00148 1.95086 A29 1.94216 -0.00007 -0.00007 0.00031 0.00031 1.94247 A30 1.96165 -0.00013 0.00047 -0.00032 0.00019 1.96184 A31 1.95871 0.00001 0.00276 0.00138 0.00423 1.96295 A32 1.81735 0.00000 -0.00463 -0.00100 -0.00566 1.81169 A33 3.76795 -0.00016 -0.00166 -0.00075 -0.00240 3.76555 A34 3.25529 -0.00036 -0.00537 -0.00376 -0.00906 3.24622 A35 2.10418 0.00008 -0.00263 0.00020 -0.00229 2.10189 A36 2.24652 -0.00023 -0.00914 -0.00662 -0.01570 2.23082 D1 0.00045 0.00000 -0.00166 -0.00011 -0.00177 -0.00132 D2 3.14155 -0.00001 -0.00201 0.00046 -0.00157 3.13997 D3 3.14003 0.00003 -0.00323 0.00113 -0.00209 3.13793 D4 -0.00206 0.00003 -0.00358 0.00170 -0.00190 -0.00395 D5 0.00232 -0.00001 0.00161 -0.00010 0.00153 0.00385 D6 -3.13957 -0.00001 0.00391 -0.00124 0.00267 -3.13689 D7 -3.13725 -0.00004 0.00319 -0.00134 0.00185 -3.13540 D8 0.00405 -0.00005 0.00549 -0.00248 0.00300 0.00704 D9 -0.00550 0.00003 -0.00134 0.00184 0.00047 -0.00503 D10 3.13748 0.00004 -0.00759 0.00491 -0.00273 3.13474 D11 3.13659 0.00004 -0.00099 0.00127 0.00027 3.13686 D12 -0.00363 0.00004 -0.00724 0.00435 -0.00293 -0.00655 D13 0.00790 -0.00005 0.00445 -0.00340 0.00109 0.00898 D14 -3.13736 -0.00001 -0.00247 -0.00097 -0.00338 -3.14074 D15 -3.13496 -0.00006 0.01018 -0.00621 0.00401 -3.13095 D16 0.00297 -0.00002 0.00325 -0.00378 -0.00046 0.00251 D17 2.50442 0.00009 0.01813 0.01109 0.02934 2.53376 D18 -1.09693 0.00026 0.02146 0.01173 0.03325 -1.06368 D19 -0.63585 0.00010 0.01214 0.01404 0.02628 -0.60957 D20 2.04598 0.00026 0.01547 0.01468 0.03018 2.07617 D21 -0.00510 0.00005 -0.00448 0.00317 -0.00134 -0.00644 D22 3.13814 0.00004 -0.00309 0.00251 -0.00059 3.13756 D23 3.14050 0.00000 0.00311 0.00050 0.00355 -3.13914 D24 0.00056 -0.00001 0.00450 -0.00017 0.00430 0.00486 D25 0.07169 0.00007 -0.01796 -0.00640 -0.02431 0.04738 D26 2.20562 0.00002 -0.01632 -0.00701 -0.02336 2.18226 D27 -2.05290 0.00005 -0.02324 -0.00794 -0.03114 -2.08404 D28 -3.07374 0.00012 -0.02522 -0.00385 -0.02899 -3.10273 D29 -0.93982 0.00007 -0.02358 -0.00445 -0.02804 -0.96785 D30 1.08485 0.00010 -0.03050 -0.00538 -0.03582 1.04903 D31 0.00005 -0.00002 0.00149 -0.00144 0.00004 0.00009 D32 -3.14125 -0.00001 -0.00080 -0.00031 -0.00110 3.14084 D33 3.13999 -0.00001 0.00010 -0.00078 -0.00071 3.13928 D34 -0.00131 0.00000 -0.00219 0.00036 -0.00185 -0.00316 D35 2.21190 -0.00012 0.00144 -0.00313 -0.00161 2.21029 D36 -1.86439 -0.00016 0.00235 -0.00264 -0.00007 -1.86446 D37 1.43820 -0.00004 -0.01402 -0.01369 -0.02780 1.41040 D38 -2.92370 0.00003 -0.01709 -0.01371 -0.03084 -2.95453 D39 -2.09505 0.00035 0.01825 0.01337 0.03162 -2.06343 D40 2.06025 0.00023 0.01802 0.01365 0.03173 2.09198 D41 0.01872 0.00031 0.02174 0.01421 0.03597 0.05470 D42 1.88803 0.00047 0.01844 0.01385 0.03221 1.92024 D43 -0.23985 0.00036 0.01821 0.01412 0.03232 -0.20753 D44 -2.28138 0.00044 0.02193 0.01469 0.03656 -2.24482 Item Value Threshold Converged? Maximum Force 0.000680 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.104133 0.001800 NO RMS Displacement 0.022597 0.001200 NO Predicted change in Energy=-4.880934D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.482583 9.909624 0.967412 2 6 0 -8.478842 8.999927 -0.098709 3 6 0 -7.402190 8.127184 -0.250074 4 6 0 -6.319364 8.167645 0.666090 5 6 0 -6.332535 9.072257 1.726839 6 6 0 -7.420063 9.944102 1.873595 7 1 0 -9.320632 10.595390 1.086754 8 1 0 -9.309379 8.975447 -0.801484 9 1 0 -5.505126 9.103340 2.433708 10 1 0 -7.434752 10.652171 2.701566 11 8 0 -5.863579 4.940462 -0.814813 12 8 0 -4.800568 6.750969 -2.159675 13 16 0 -5.690538 6.349820 -1.088645 14 6 0 -7.283344 7.109188 -1.335320 15 1 0 -7.379981 7.572623 -2.340857 16 1 0 -8.111976 6.371464 -1.292957 17 6 0 -5.223594 7.189970 0.405982 18 1 0 -4.236989 7.690779 0.319187 19 1 0 -5.093085 6.494458 1.260192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401491 0.000000 3 C 2.413837 1.394191 0.000000 4 C 2.793708 2.437408 1.418981 0.000000 5 C 2.429120 2.818598 2.438341 1.394161 0.000000 6 C 1.396892 2.429499 2.794902 2.413588 1.401560 7 H 1.089424 2.158573 3.399936 3.883106 3.414436 8 H 2.164548 1.088248 2.158928 3.427318 3.906839 9 H 3.415461 3.907277 3.428471 2.159393 1.088685 10 H 2.157920 3.414905 3.884430 3.400018 2.158959 11 O 5.893053 4.881768 3.583498 3.579878 4.873566 12 O 5.771742 4.778608 3.508416 3.506944 4.779151 13 S 4.969415 3.972112 2.606143 2.603652 3.968724 14 C 3.818794 2.556035 1.492716 2.460738 3.759587 15 H 4.197850 2.876094 2.163194 3.243561 4.460066 16 H 4.214877 2.910263 2.161933 3.205868 4.424913 17 C 4.281674 3.758630 2.460704 1.491381 2.552923 18 H 4.834102 4.458904 3.245460 2.164262 2.877721 19 H 4.820557 4.425758 3.206036 2.157840 2.898109 6 7 8 9 10 6 C 0.000000 7 H 2.157651 0.000000 8 H 3.415239 2.487928 0.000000 9 H 2.165085 4.312608 4.995514 0.000000 10 H 1.089547 2.483422 4.312423 2.488791 0.000000 11 O 5.889533 6.895316 5.306112 5.292535 6.888913 12 O 5.772792 6.763864 5.207913 5.208571 6.766828 13 S 4.968399 5.994565 4.480222 4.474731 5.993180 14 C 4.283989 4.708565 2.805837 4.619986 5.373276 15 H 4.836024 4.965054 2.839042 5.353003 5.908692 16 H 4.823851 4.996541 2.907928 5.305359 5.894005 17 C 3.816230 5.370853 4.619474 2.802127 4.705928 18 H 4.198287 5.905028 5.351207 2.841601 4.967017 19 H 4.206083 5.892357 5.308762 2.890186 4.984730 11 12 13 14 15 11 O 0.000000 12 O 2.493308 0.000000 13 S 1.446105 1.449163 0.000000 14 C 2.643867 2.640466 1.781718 0.000000 15 H 3.399494 2.713174 2.432591 1.111402 0.000000 16 H 2.707707 3.443929 2.430138 1.110253 1.754051 17 C 2.638221 2.637095 1.777019 2.698375 3.513054 18 H 3.390575 2.710281 2.427544 3.515099 4.119247 19 H 2.704481 3.441926 2.427943 3.451349 4.399987 16 17 18 19 16 H 0.000000 17 C 3.449506 0.000000 18 H 4.399446 1.109835 0.000000 19 H 3.955680 1.109254 1.746303 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 -3.112829 0.696322 0.016008 2 6 0 -1.906223 1.408977 -0.004060 3 6 0 -0.699395 0.711213 -0.025502 4 6 0 -0.697874 -0.707759 -0.020732 5 6 0 -1.902383 -1.409618 -0.005428 6 6 0 -3.111215 -0.700565 0.013031 7 1 0 -4.057659 1.238290 0.036257 8 1 0 -1.912116 2.497208 -0.003180 9 1 0 -1.904817 -2.498300 -0.005520 10 1 0 -4.054860 -1.245102 0.024314 11 8 0 2.612212 -0.007787 -1.190732 12 8 0 2.472091 0.005930 1.298598 13 16 0 1.807550 -0.000045 0.010800 14 6 0 0.648629 1.351581 -0.056493 15 1 0 0.780448 2.064313 0.786035 16 1 0 0.781677 1.974685 -0.965724 17 6 0 0.649474 -1.346765 -0.043994 18 1 0 0.783932 -2.054909 0.799917 19 1 0 0.779069 -1.980939 -0.944812 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5255629 0.6756344 0.5999099 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 340.8943142038 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000179 -0.001702 -0.000155 Ang= -0.20 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) = -0.101546827748 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9971 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 0.000504353 0.000334871 0.000474851 2 6 0.000545248 -0.000762728 -0.000388521 3 6 0.000132895 -0.000752947 -0.000376686 4 6 -0.000343301 -0.000424940 0.000434902 5 6 0.000377716 -0.000233015 -0.000604932 6 6 -0.000597604 0.000044246 -0.000280520 7 1 -0.000104228 -0.000125980 0.000025735 8 1 -0.000106509 0.000011227 -0.000020660 9 1 -0.000153293 0.000026732 -0.000057970 10 1 0.000106655 -0.000024253 -0.000090809 11 8 -0.000352277 -0.000097048 0.000142910 12 8 -0.001475995 -0.001127189 0.001697251 13 16 0.000718750 0.001601515 -0.002925567 14 6 0.000395431 0.001108436 0.000580621 15 1 0.000223535 -0.000598712 0.000793643 16 1 0.000254477 0.000319817 -0.000191955 17 6 -0.000100000 0.000986057 0.000842864 18 1 -0.000106703 0.000299184 -0.000287089 19 1 0.000080849 -0.000585272 0.000231931 ------------------------------------------------------------------- Cartesian Forces: Max 0.002925567 RMS 0.000691948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893333 RMS 0.000400358 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 18 17 19 20 21 22 23 24 25 DE= -5.96D-05 DEPred=-4.88D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 1.8144D+00 4.0271D-01 Trust test= 1.22D+00 RLast= 1.34D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 1 ITU= 1 1 0 1 0 Eigenvalues --- 0.00290 0.00848 0.01876 0.01959 0.02015 Eigenvalues --- 0.02049 0.02123 0.02176 0.02225 0.02293 Eigenvalues --- 0.02893 0.03998 0.05203 0.06498 0.06833 Eigenvalues --- 0.08235 0.08776 0.10400 0.11524 0.11742 Eigenvalues --- 0.14084 0.15977 0.15996 0.16009 0.16091 Eigenvalues --- 0.17929 0.21963 0.22185 0.23134 0.24424 Eigenvalues --- 0.26403 0.29761 0.33641 0.33674 0.33698 Eigenvalues --- 0.33926 0.35094 0.36588 0.39041 0.40416 Eigenvalues --- 0.41094 0.42407 0.43314 0.46370 0.48502 Eigenvalues --- 0.56000 0.61229 0.69027 0.84719 0.87115 Eigenvalues --- 1.30048 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.70157033D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97233 -1.59217 0.18796 0.21427 0.21761 Iteration 1 RMS(Cart)= 0.01756334 RMS(Int)= 0.00018426 Iteration 2 RMS(Cart)= 0.00021508 RMS(Int)= 0.00004144 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64843 0.00020 0.00014 0.00007 0.00022 2.64865 R2 2.63974 -0.00055 -0.00047 -0.00028 -0.00074 2.63900 R3 2.05871 0.00000 0.00008 -0.00005 0.00003 2.05874 R4 2.63464 -0.00074 -0.00020 0.00029 0.00009 2.63473 R5 2.05649 0.00009 0.00018 0.00018 0.00036 2.05685 R6 2.68148 -0.00065 0.00061 -0.00072 -0.00013 2.68135 R7 2.82082 -0.00157 0.00150 -0.00161 -0.00014 2.82069 R8 2.63458 -0.00059 -0.00063 -0.00013 -0.00077 2.63382 R9 2.81830 -0.00068 0.00006 -0.00010 -0.00002 2.81828 R10 2.64856 0.00011 0.00009 0.00013 0.00023 2.64879 R11 2.05732 -0.00015 -0.00017 -0.00009 -0.00025 2.05706 R12 2.05895 -0.00009 -0.00039 0.00007 -0.00031 2.05863 R13 2.73274 0.00016 0.00103 -0.00034 0.00069 2.73343 R14 2.73852 -0.00189 0.00117 -0.00066 0.00059 2.73911 R15 4.98976 -0.00099 0.00002 0.00058 0.00054 4.99030 R16 3.35808 0.00085 -0.00224 -0.00007 -0.00228 3.35580 R17 2.10025 -0.00099 -0.00066 -0.00008 -0.00074 2.09950 R18 2.09807 -0.00041 0.00144 -0.00185 -0.00040 2.09767 R19 2.09728 0.00006 0.00047 0.00023 0.00071 2.09799 R20 2.09619 0.00056 0.00156 0.00005 0.00161 2.09779 A1 2.10304 -0.00011 0.00015 -0.00027 -0.00011 2.10293 A2 2.08745 -0.00002 -0.00014 -0.00002 -0.00016 2.08729 A3 2.09269 0.00013 -0.00001 0.00029 0.00027 2.09296 A4 2.08400 -0.00006 0.00006 -0.00029 -0.00025 2.08375 A5 2.09881 -0.00002 -0.00028 -0.00007 -0.00034 2.09847 A6 2.10038 0.00007 0.00022 0.00036 0.00059 2.10097 A7 2.09596 0.00019 -0.00033 0.00059 0.00030 2.09626 A8 2.17405 -0.00040 0.00098 -0.00024 0.00084 2.17489 A9 2.01318 0.00021 -0.00066 -0.00035 -0.00114 2.01204 A10 2.09733 0.00006 0.00009 -0.00035 -0.00023 2.09709 A11 2.01460 -0.00035 0.00051 -0.00026 0.00019 2.01479 A12 2.17123 0.00029 -0.00064 0.00062 0.00006 2.17129 A13 2.08360 -0.00004 0.00014 0.00001 0.00014 2.08374 A14 2.10059 0.00008 0.00011 0.00013 0.00025 2.10084 A15 2.09899 -0.00004 -0.00025 -0.00015 -0.00039 2.09860 A16 2.10241 -0.00004 -0.00014 0.00031 0.00018 2.10259 A17 2.09296 0.00010 0.00004 0.00004 0.00008 2.09305 A18 2.08781 -0.00006 0.00009 -0.00035 -0.00027 2.08755 A19 0.69096 -0.00078 -0.00028 -0.00059 -0.00095 0.69001 A20 2.07512 -0.00023 -0.00134 0.00034 -0.00102 2.07410 A21 1.91022 -0.00023 0.00122 0.00048 0.00171 1.91193 A22 1.90644 0.00024 -0.00043 -0.00036 -0.00072 1.90571 A23 1.97617 0.00038 0.01084 0.00483 0.01556 1.99173 A24 1.94549 -0.00008 0.00164 0.00035 0.00201 1.94750 A25 1.42616 -0.00027 -0.00270 -0.00123 -0.00389 1.42226 A26 1.82007 0.00004 -0.00355 0.00094 -0.00261 1.81745 A27 1.83751 -0.00016 0.00017 0.00083 0.00094 1.83845 A28 1.95086 0.00033 0.00065 -0.00113 -0.00045 1.95040 A29 1.94247 -0.00017 0.00001 0.00038 0.00044 1.94291 A30 1.96184 -0.00032 0.00011 -0.00073 -0.00064 1.96120 A31 1.96295 0.00016 0.00165 -0.00043 0.00129 1.96423 A32 1.81169 0.00016 -0.00257 0.00099 -0.00158 1.81010 A33 3.76555 -0.00005 -0.00191 0.00129 -0.00061 3.76495 A34 3.24622 -0.00023 -0.00625 -0.00029 -0.00651 3.23972 A35 2.10189 0.00000 -0.00132 0.00052 -0.00074 2.10115 A36 2.23082 -0.00024 -0.01044 -0.00563 -0.01603 2.21479 D1 -0.00132 -0.00001 -0.00044 0.00097 0.00053 -0.00079 D2 3.13997 -0.00004 0.00033 0.00021 0.00053 3.14050 D3 3.13793 0.00006 0.00017 0.00095 0.00112 3.13906 D4 -0.00395 0.00003 0.00094 0.00019 0.00112 -0.00283 D5 0.00385 -0.00001 -0.00057 -0.00161 -0.00217 0.00168 D6 -3.13689 -0.00002 -0.00088 -0.00068 -0.00156 -3.13845 D7 -3.13540 -0.00008 -0.00119 -0.00158 -0.00277 -3.13817 D8 0.00704 -0.00009 -0.00150 -0.00066 -0.00216 0.00489 D9 -0.00503 0.00002 0.00328 -0.00007 0.00318 -0.00185 D10 3.13474 -0.00004 0.00407 -0.00081 0.00322 3.13796 D11 3.13686 0.00005 0.00250 0.00069 0.00318 3.14004 D12 -0.00655 -0.00001 0.00329 -0.00005 0.00322 -0.00333 D13 0.00898 -0.00001 -0.00515 -0.00021 -0.00533 0.00365 D14 -3.14074 -0.00002 -0.00345 0.00031 -0.00308 3.13937 D15 -3.13095 0.00005 -0.00589 0.00047 -0.00536 -3.13632 D16 0.00251 0.00004 -0.00419 0.00099 -0.00311 -0.00060 D17 2.53376 0.00000 0.01791 0.00627 0.02430 2.55806 D18 -1.06368 0.00015 0.02023 0.00461 0.02487 -1.03882 D19 -0.60957 -0.00006 0.01867 0.00556 0.02434 -0.58524 D20 2.07617 0.00009 0.02099 0.00390 0.02490 2.10107 D21 -0.00644 -0.00001 0.00410 -0.00041 0.00368 -0.00276 D22 3.13756 -0.00001 0.00326 -0.00038 0.00288 3.14044 D23 -3.13914 0.00000 0.00222 -0.00097 0.00122 -3.13792 D24 0.00486 0.00001 0.00138 -0.00095 0.00042 0.00528 D25 0.04738 0.00042 -0.01113 -0.00632 -0.01739 0.02999 D26 2.18226 0.00012 -0.01051 -0.00732 -0.01783 2.16443 D27 -2.08404 0.00042 -0.01327 -0.00655 -0.01980 -2.10385 D28 -3.10273 0.00041 -0.00933 -0.00578 -0.01503 -3.11776 D29 -0.96785 0.00011 -0.00871 -0.00678 -0.01547 -0.98332 D30 1.04903 0.00041 -0.01147 -0.00601 -0.01745 1.03159 D31 0.00009 0.00002 -0.00128 0.00131 0.00003 0.00012 D32 3.14084 0.00002 -0.00098 0.00039 -0.00058 3.14026 D33 3.13928 0.00001 -0.00044 0.00129 0.00083 3.14011 D34 -0.00316 0.00002 -0.00014 0.00037 0.00022 -0.00294 D35 2.21029 0.00002 -0.00182 0.00031 -0.00148 2.20881 D36 -1.86446 -0.00028 -0.00163 0.00093 -0.00060 -1.86506 D37 1.41040 0.00025 -0.01828 -0.00546 -0.02382 1.38658 D38 -2.95453 0.00016 -0.01943 -0.00617 -0.02560 -2.98013 D39 -2.06343 0.00048 0.01796 0.00910 0.02706 -2.03637 D40 2.09198 0.00036 0.01698 0.01036 0.02737 2.11935 D41 0.05470 0.00026 0.01907 0.00987 0.02895 0.08365 D42 1.92024 0.00077 0.01910 0.00857 0.02763 1.94788 D43 -0.20753 0.00065 0.01812 0.00982 0.02794 -0.17959 D44 -2.24482 0.00056 0.02022 0.00934 0.02953 -2.21529 Item Value Threshold Converged? Maximum Force 0.001893 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.080810 0.001800 NO RMS Displacement 0.017542 0.001200 NO Predicted change in Energy=-1.539504D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.487611 9.903057 0.973905 2 6 0 -8.481809 8.996985 -0.095442 3 6 0 -7.400929 8.130351 -0.252088 4 6 0 -6.317954 8.170461 0.663806 5 6 0 -6.332248 9.072931 1.725831 6 6 0 -7.423052 9.940116 1.876982 7 1 0 -9.329418 10.583370 1.098067 8 1 0 -9.314201 8.970974 -0.796258 9 1 0 -5.503779 9.105954 2.431160 10 1 0 -7.438481 10.646068 2.706527 11 8 0 -5.894107 4.937413 -0.785113 12 8 0 -4.797430 6.708206 -2.155272 13 16 0 -5.696987 6.339694 -1.080109 14 6 0 -7.276271 7.118962 -1.342746 15 1 0 -7.351736 7.590691 -2.345799 16 1 0 -8.113800 6.390743 -1.322012 17 6 0 -5.219504 7.196793 0.400061 18 1 0 -4.236911 7.703156 0.296774 19 1 0 -5.072892 6.510896 1.260516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401607 0.000000 3 C 2.413799 1.394237 0.000000 4 C 2.793825 2.437595 1.418909 0.000000 5 C 2.429010 2.818407 2.437765 1.393755 0.000000 6 C 1.396498 2.429181 2.794402 2.413445 1.401682 7 H 1.089441 2.158592 3.399896 3.883249 3.414461 8 H 2.164604 1.088437 2.159486 3.427842 3.906837 9 H 3.414999 3.906950 3.427944 2.159067 1.088550 10 H 2.157480 3.414534 3.883767 3.399548 2.158768 11 O 5.871800 4.863330 3.570642 3.568139 4.857913 12 O 5.797953 4.801673 3.524601 3.520992 4.796931 13 S 4.970323 3.973160 2.606816 2.603565 3.968305 14 C 3.819084 2.556572 1.492643 2.459730 3.758369 15 H 4.202104 2.884239 2.162701 3.234587 4.451354 16 H 4.212757 2.903860 2.163137 3.214954 4.433668 17 C 4.281785 3.758836 2.460781 1.491370 2.552598 18 H 4.833893 4.454997 3.239561 2.164216 2.882521 19 H 4.821743 4.431702 3.214088 2.158796 2.892494 6 7 8 9 10 6 C 0.000000 7 H 2.157479 0.000000 8 H 3.414952 2.487674 0.000000 9 H 2.164844 4.312240 4.995375 0.000000 10 H 1.089381 2.483288 4.312050 2.488142 0.000000 11 O 5.869537 6.872013 5.288363 5.279537 6.867706 12 O 5.796396 6.792645 5.231468 5.223359 6.791097 13 S 4.968575 5.995648 4.482014 4.474208 5.993019 14 C 4.283353 4.709045 2.807447 4.618684 5.372468 15 H 4.832883 4.972681 2.856139 5.341377 5.904985 16 H 4.827914 4.991256 2.893955 5.317038 5.898558 17 C 3.816116 5.370987 4.620113 2.801977 4.705438 18 H 4.201494 5.905196 5.346117 2.851036 4.971690 19 H 4.202718 5.893170 5.317049 2.879305 4.978616 11 12 13 14 15 11 O 0.000000 12 O 2.493139 0.000000 13 S 1.446469 1.449475 0.000000 14 C 2.642061 2.640752 1.780555 0.000000 15 H 3.405922 2.709162 2.430053 1.111008 0.000000 16 H 2.706929 3.434155 2.429426 1.110039 1.751787 17 C 2.639039 2.635638 1.775813 2.696984 3.498758 18 H 3.400899 2.704928 2.426244 3.502431 4.086315 19 H 2.708291 3.432552 2.428442 3.464332 4.400522 16 17 18 19 16 H 0.000000 17 C 3.462976 0.000000 18 H 4.401496 1.110208 0.000000 19 H 3.991367 1.110105 1.746181 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 -3.113878 0.695782 0.009205 2 6 0 -1.907366 1.409015 -0.002167 3 6 0 -0.700244 0.711442 -0.014199 4 6 0 -0.698121 -0.707465 -0.012608 5 6 0 -1.902187 -1.409387 -0.003422 6 6 0 -3.111473 -0.700713 0.007579 7 1 0 -4.059009 1.237510 0.021025 8 1 0 -1.914110 2.497431 -0.001878 9 1 0 -1.904647 -2.497934 -0.003257 10 1 0 -4.054678 -1.245763 0.013519 11 8 0 2.586983 -0.000736 -1.212706 12 8 0 2.500293 -0.000737 1.278926 13 16 0 1.807473 -0.000210 0.005750 14 6 0 0.648378 1.350898 -0.031442 15 1 0 0.781259 2.043784 0.826805 16 1 0 0.782766 1.996540 -0.924344 17 6 0 0.649496 -1.346085 -0.029193 18 1 0 0.785247 -2.042528 0.824681 19 1 0 0.777765 -1.994822 -0.920832 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5267309 0.6753884 0.5997266 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 340.8924085617 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001285 -0.001348 -0.000047 Ang= -0.21 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) = -0.101592038007 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9971 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 0.000279365 0.000269909 0.000288838 2 6 0.000604251 -0.000824434 -0.000501159 3 6 -0.000010679 -0.000815838 -0.000509029 4 6 -0.000099252 -0.000333283 0.000166488 5 6 0.000316326 -0.000116912 -0.000297861 6 6 -0.000421089 0.000028795 -0.000114666 7 1 -0.000083138 -0.000092407 0.000001377 8 1 0.000020418 -0.000006329 0.000008412 9 1 -0.000088528 0.000013980 0.000005919 10 1 0.000108154 0.000044354 -0.000008785 11 8 -0.000192766 0.000192733 0.000153726 12 8 -0.001644541 -0.000970314 0.001776236 13 16 0.001009391 0.000809070 -0.003148562 14 6 -0.000046497 0.001122996 0.000424975 15 1 0.000123110 -0.000335297 0.000527382 16 1 0.000156122 0.000221948 0.000021257 17 6 0.000230377 0.000879220 0.001549043 18 1 -0.000192325 0.000283367 -0.000264689 19 1 -0.000068699 -0.000371558 -0.000078902 ------------------------------------------------------------------- Cartesian Forces: Max 0.003148562 RMS 0.000688334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002111446 RMS 0.000368034 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 19 20 21 22 23 24 25 26 DE= -4.52D-05 DEPred=-1.54D-05 R= 2.94D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.8144D+00 3.1354D-01 Trust test= 2.94D+00 RLast= 1.05D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 1 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00201 0.00810 0.01776 0.01896 0.02017 Eigenvalues --- 0.02035 0.02122 0.02167 0.02193 0.02285 Eigenvalues --- 0.02879 0.03997 0.05184 0.06387 0.06991 Eigenvalues --- 0.08228 0.08709 0.10277 0.11609 0.11693 Eigenvalues --- 0.13930 0.15982 0.15985 0.16004 0.16112 Eigenvalues --- 0.18095 0.21980 0.22154 0.23134 0.24510 Eigenvalues --- 0.26872 0.29798 0.33644 0.33669 0.33677 Eigenvalues --- 0.33914 0.34909 0.36562 0.39171 0.40420 Eigenvalues --- 0.41101 0.42249 0.42721 0.46112 0.48444 Eigenvalues --- 0.56739 0.60803 0.68241 0.83452 0.89580 Eigenvalues --- 1.10897 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.59541574D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27585 -1.30880 -0.54330 0.66810 -0.09185 Iteration 1 RMS(Cart)= 0.01985812 RMS(Int)= 0.00024402 Iteration 2 RMS(Cart)= 0.00028105 RMS(Int)= 0.00005445 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64865 0.00023 0.00041 0.00060 0.00102 2.64967 R2 2.63900 -0.00024 -0.00108 0.00025 -0.00081 2.63819 R3 2.05874 0.00001 0.00007 0.00000 0.00007 2.05881 R4 2.63473 -0.00092 -0.00048 -0.00082 -0.00131 2.63342 R5 2.05685 -0.00002 0.00053 -0.00035 0.00018 2.05703 R6 2.68135 -0.00028 -0.00028 0.00099 0.00067 2.68202 R7 2.82069 -0.00160 -0.00120 -0.00072 -0.00197 2.81872 R8 2.63382 -0.00023 -0.00109 0.00065 -0.00045 2.63337 R9 2.81828 -0.00057 -0.00041 -0.00020 -0.00057 2.81771 R10 2.64879 0.00013 0.00044 0.00046 0.00092 2.64972 R11 2.05706 -0.00006 -0.00041 0.00019 -0.00022 2.05684 R12 2.05863 0.00002 -0.00033 0.00030 -0.00003 2.05861 R13 2.73343 -0.00013 0.00036 0.00052 0.00088 2.73431 R14 2.73911 -0.00211 -0.00078 -0.00120 -0.00188 2.73723 R15 4.99030 -0.00069 0.00333 -0.00404 -0.00078 4.98952 R16 3.35580 0.00120 -0.00092 0.00057 -0.00031 3.35549 R17 2.09950 -0.00063 -0.00152 0.00017 -0.00135 2.09815 R18 2.09767 -0.00026 -0.00194 0.00098 -0.00095 2.09672 R19 2.09799 -0.00002 0.00053 0.00008 0.00061 2.09860 R20 2.09779 0.00016 0.00215 -0.00054 0.00161 2.09940 A1 2.10293 -0.00006 -0.00031 0.00020 -0.00012 2.10281 A2 2.08729 -0.00004 -0.00042 -0.00031 -0.00073 2.08656 A3 2.09296 0.00010 0.00074 0.00011 0.00085 2.09381 A4 2.08375 0.00003 -0.00025 0.00027 -0.00002 2.08373 A5 2.09847 -0.00001 -0.00063 0.00007 -0.00054 2.09792 A6 2.10097 -0.00003 0.00088 -0.00034 0.00056 2.10153 A7 2.09626 0.00016 0.00060 -0.00026 0.00037 2.09663 A8 2.17489 -0.00060 -0.00026 -0.00097 -0.00109 2.17380 A9 2.01204 0.00045 -0.00034 0.00123 0.00071 2.01276 A10 2.09709 0.00005 -0.00044 0.00019 -0.00025 2.09684 A11 2.01479 -0.00021 0.00037 -0.00062 -0.00035 2.01444 A12 2.17129 0.00017 0.00010 0.00042 0.00062 2.17191 A13 2.08374 -0.00009 0.00017 -0.00019 -0.00004 2.08370 A14 2.10084 0.00010 0.00056 0.00030 0.00088 2.10172 A15 2.09860 -0.00001 -0.00073 -0.00011 -0.00083 2.09777 A16 2.10259 -0.00009 0.00027 -0.00021 0.00007 2.10266 A17 2.09305 0.00013 0.00042 0.00040 0.00082 2.09387 A18 2.08755 -0.00003 -0.00069 -0.00019 -0.00089 2.08666 A19 0.69001 -0.00034 -0.00166 0.00101 -0.00078 0.68923 A20 2.07410 -0.00013 -0.00098 -0.00053 -0.00155 2.07255 A21 1.91193 -0.00035 0.00171 -0.00096 0.00076 1.91269 A22 1.90571 0.00039 -0.00031 0.00105 0.00085 1.90656 A23 1.99173 0.00015 0.01428 0.00312 0.01725 2.00898 A24 1.94750 -0.00013 0.00270 -0.00149 0.00126 1.94876 A25 1.42226 -0.00012 -0.00326 0.00052 -0.00270 1.41956 A26 1.81745 0.00007 -0.00189 -0.00066 -0.00256 1.81489 A27 1.83845 -0.00018 0.00002 -0.00031 -0.00036 1.83810 A28 1.95040 0.00015 -0.00036 -0.00122 -0.00156 1.94884 A29 1.94291 -0.00002 0.00075 0.00073 0.00152 1.94443 A30 1.96120 -0.00021 -0.00110 0.00051 -0.00061 1.96059 A31 1.96423 0.00007 0.00073 -0.00130 -0.00051 1.96373 A32 1.81010 0.00020 -0.00005 0.00156 0.00150 1.81160 A33 3.76495 -0.00006 0.00080 -0.00215 -0.00130 3.76365 A34 3.23972 -0.00005 -0.00516 -0.00014 -0.00526 3.23445 A35 2.10115 0.00007 0.00060 -0.00038 0.00029 2.10144 A36 2.21479 -0.00004 -0.01640 -0.00172 -0.01804 2.19676 D1 -0.00079 -0.00002 0.00126 -0.00035 0.00091 0.00012 D2 3.14050 -0.00005 0.00119 0.00033 0.00150 -3.14118 D3 3.13906 0.00005 0.00268 -0.00049 0.00220 3.14126 D4 -0.00283 0.00001 0.00261 0.00019 0.00280 -0.00004 D5 0.00168 0.00002 -0.00296 0.00068 -0.00227 -0.00059 D6 -3.13845 -0.00001 -0.00316 -0.00028 -0.00344 3.14129 D7 -3.13817 -0.00004 -0.00439 0.00082 -0.00356 3.14146 D8 0.00489 -0.00008 -0.00459 -0.00014 -0.00474 0.00015 D9 -0.00185 -0.00002 0.00362 -0.00066 0.00293 0.00109 D10 3.13796 -0.00008 0.00621 -0.00067 0.00550 -3.13972 D11 3.14004 0.00001 0.00369 -0.00134 0.00234 -3.14080 D12 -0.00333 -0.00005 0.00628 -0.00135 0.00491 0.00158 D13 0.00365 0.00005 -0.00690 0.00136 -0.00550 -0.00184 D14 3.13937 0.00006 -0.00224 0.00137 -0.00081 3.13856 D15 -3.13632 0.00011 -0.00927 0.00137 -0.00784 3.13903 D16 -0.00060 0.00011 -0.00462 0.00138 -0.00315 -0.00375 D17 2.55806 0.00008 0.02277 0.00414 0.02706 2.58512 D18 -1.03882 0.00007 0.02132 0.00335 0.02470 -1.01412 D19 -0.58524 0.00002 0.02525 0.00414 0.02952 -0.55571 D20 2.10107 0.00002 0.02380 0.00334 0.02716 2.12823 D21 -0.00276 -0.00005 0.00518 -0.00103 0.00413 0.00137 D22 3.14044 -0.00002 0.00401 -0.00130 0.00271 -3.14004 D23 -3.13792 -0.00005 0.00009 -0.00103 -0.00100 -3.13893 D24 0.00528 -0.00003 -0.00108 -0.00131 -0.00242 0.00285 D25 0.02999 0.00033 -0.01474 -0.00580 -0.02048 0.00951 D26 2.16443 0.00004 -0.01627 -0.00608 -0.02235 2.14208 D27 -2.10385 0.00037 -0.01608 -0.00444 -0.02051 -2.12436 D28 -3.11776 0.00033 -0.00986 -0.00579 -0.01557 -3.13333 D29 -0.98332 0.00005 -0.01140 -0.00607 -0.01744 -1.00076 D30 1.03159 0.00038 -0.01120 -0.00443 -0.01560 1.01599 D31 0.00012 0.00001 -0.00030 0.00001 -0.00029 -0.00017 D32 3.14026 0.00004 -0.00010 0.00097 0.00088 3.14114 D33 3.14011 -0.00001 0.00087 0.00029 0.00113 3.14124 D34 -0.00294 0.00002 0.00107 0.00125 0.00230 -0.00064 D35 2.20881 0.00010 -0.00285 -0.00004 -0.00285 2.20595 D36 -1.86506 -0.00013 -0.00155 -0.00085 -0.00228 -1.86734 D37 1.38658 0.00000 -0.02413 -0.00687 -0.03110 1.35549 D38 -2.98013 0.00004 -0.02521 -0.00591 -0.03110 -3.01123 D39 -2.03637 0.00028 0.02692 0.00535 0.03227 -2.00411 D40 2.11935 0.00034 0.02798 0.00675 0.03477 2.15412 D41 0.08365 0.00019 0.02830 0.00530 0.03361 0.11726 D42 1.94788 0.00042 0.02713 0.00597 0.03305 1.98092 D43 -0.17959 0.00047 0.02819 0.00737 0.03555 -0.14404 D44 -2.21529 0.00032 0.02851 0.00592 0.03439 -2.18090 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.092637 0.001800 NO RMS Displacement 0.019833 0.001200 NO Predicted change in Energy=-2.339136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.492681 9.894984 0.980285 2 6 0 -8.483651 8.992059 -0.092404 3 6 0 -7.398905 8.132190 -0.253381 4 6 0 -6.315902 8.172351 0.663029 5 6 0 -6.331888 9.073204 1.726089 6 6 0 -7.426707 9.935464 1.880879 7 1 0 -9.339262 10.568651 1.108464 8 1 0 -9.317051 8.964647 -0.792120 9 1 0 -5.503102 9.108884 2.430737 10 1 0 -7.442266 10.640504 2.711179 11 8 0 -5.929716 4.936593 -0.751321 12 8 0 -4.797027 6.659185 -2.150418 13 16 0 -5.704833 6.329774 -1.070849 14 6 0 -7.268908 7.130773 -1.351169 15 1 0 -7.321510 7.611982 -2.350379 16 1 0 -8.115770 6.413915 -1.353858 17 6 0 -5.213727 7.204794 0.394105 18 1 0 -4.237422 7.719499 0.270881 19 1 0 -5.048792 6.527368 1.259042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402147 0.000000 3 C 2.413653 1.393543 0.000000 4 C 2.794009 2.437568 1.419266 0.000000 5 C 2.429109 2.818437 2.437691 1.393517 0.000000 6 C 1.396069 2.429195 2.794215 2.413631 1.402170 7 H 1.089476 2.158656 3.399405 3.883475 3.414985 8 H 2.164840 1.088535 2.159285 3.428132 3.906963 9 H 3.414579 3.906861 3.428191 2.159289 1.088434 10 H 2.157583 3.414957 3.883573 3.399323 2.158650 11 O 5.844048 4.837723 3.552225 3.552416 4.838477 12 O 5.824908 4.823787 3.540941 3.537250 4.817738 13 S 4.968901 3.970762 2.605156 2.602850 3.967679 14 C 3.817612 2.554305 1.491600 2.459695 3.757734 15 H 4.204410 2.890265 2.161945 3.225816 4.442085 16 H 4.208103 2.893688 2.162733 3.224819 4.442986 17 C 4.281620 3.758113 2.460550 1.491066 2.552534 18 H 4.831482 4.447680 3.231121 2.163084 2.887376 19 H 4.824822 4.438397 3.222717 2.160270 2.888901 6 7 8 9 10 6 C 0.000000 7 H 2.157642 0.000000 8 H 3.414793 2.487075 0.000000 9 H 2.164679 4.312245 4.995380 0.000000 10 H 1.089368 2.484443 4.312357 2.486939 0.000000 11 O 5.844499 6.841337 5.263167 5.264552 6.841880 12 O 5.822420 6.821740 5.252689 5.242762 6.817868 13 S 4.967751 5.993877 4.479773 4.474959 5.992062 14 C 4.282210 4.706927 2.805445 4.618853 5.371307 15 H 4.828372 4.977631 2.870550 5.329765 5.899652 16 H 4.831111 4.982148 2.874867 5.330295 5.902727 17 C 3.816326 5.370837 4.619685 2.803064 4.705245 18 H 4.204062 5.903219 5.336947 2.863095 4.975777 19 H 4.201937 5.895997 5.325939 2.871147 4.975470 11 12 13 14 15 11 O 0.000000 12 O 2.491541 0.000000 13 S 1.446936 1.448479 0.000000 14 C 2.639636 2.640339 1.779469 0.000000 15 H 3.413471 2.705702 2.427942 1.110293 0.000000 16 H 2.706356 3.421800 2.428948 1.109535 1.749076 17 C 2.639958 2.635512 1.775651 2.697263 3.484357 18 H 3.413697 2.701873 2.425876 3.488202 4.048972 19 H 2.710748 3.421284 2.428544 3.479399 4.401086 16 17 18 19 16 H 0.000000 17 C 3.478896 0.000000 18 H 4.402944 1.110530 0.000000 19 H 4.030691 1.110957 1.748130 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 -3.113219 0.696655 0.002016 2 6 0 -1.905573 1.409116 -0.000514 3 6 0 -0.699613 0.710820 -0.003123 4 6 0 -0.698238 -0.708445 -0.004540 5 6 0 -1.902669 -1.409319 -0.001111 6 6 0 -3.111843 -0.699413 0.002071 7 1 0 -4.057582 1.239914 0.004374 8 1 0 -1.911967 2.497632 -0.000159 9 1 0 -1.906923 -2.497745 -0.000720 10 1 0 -4.055012 -1.244527 0.004330 11 8 0 2.556129 0.006051 -1.236713 12 8 0 2.531820 -0.006143 1.254680 13 16 0 1.806515 -0.000620 0.000888 14 6 0 0.648049 1.350101 -0.003652 15 1 0 0.781407 2.021062 0.870863 16 1 0 0.783423 2.019345 -0.878211 17 6 0 0.649087 -1.347151 -0.011392 18 1 0 0.784425 -2.027879 0.855540 19 1 0 0.778519 -2.011318 -0.892502 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5274771 0.6756574 0.5998705 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 340.9242317883 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001138 -0.001562 0.000089 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101628605767 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9971 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 0.000096192 0.000053636 0.000124096 2 6 0.000249873 -0.000290320 -0.000205045 3 6 0.000150229 -0.000413059 -0.000275326 4 6 -0.000028989 0.000090215 0.000032321 5 6 0.000013806 -0.000175693 -0.000186390 6 6 -0.000148694 -0.000013422 -0.000115484 7 1 0.000001089 -0.000027732 -0.000011753 8 1 0.000059029 -0.000005358 0.000030381 9 1 -0.000017905 -0.000025826 -0.000004948 10 1 0.000025027 0.000020159 0.000019149 11 8 0.000006711 0.000496927 0.000203025 12 8 -0.001063035 -0.000376006 0.001123115 13 16 0.000720653 -0.000656712 -0.002533397 14 6 -0.000108149 0.000732357 0.000275113 15 1 0.000054538 -0.000006705 0.000144074 16 1 -0.000040977 -0.000085533 0.000149168 17 6 0.000403453 0.000596945 0.001759010 18 1 -0.000231501 0.000106047 -0.000143235 19 1 -0.000141348 -0.000019920 -0.000383871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533397 RMS 0.000518758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001423851 RMS 0.000244706 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 20 21 22 23 24 25 26 27 DE= -3.66D-05 DEPred=-2.34D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.8144D+00 3.6658D-01 Trust test= 1.56D+00 RLast= 1.22D-01 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00195 0.00838 0.01644 0.01893 0.02018 Eigenvalues --- 0.02030 0.02121 0.02153 0.02185 0.02284 Eigenvalues --- 0.02917 0.03996 0.05184 0.06309 0.07080 Eigenvalues --- 0.08038 0.08473 0.10290 0.11687 0.11747 Eigenvalues --- 0.13704 0.15950 0.15988 0.16001 0.16104 Eigenvalues --- 0.18077 0.21971 0.22152 0.23140 0.24245 Eigenvalues --- 0.26877 0.30088 0.33644 0.33676 0.33701 Eigenvalues --- 0.33938 0.34870 0.36417 0.39031 0.40503 Eigenvalues --- 0.41319 0.42095 0.42822 0.46117 0.48404 Eigenvalues --- 0.56862 0.60637 0.66139 0.78013 0.91202 Eigenvalues --- 0.91304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-7.51375508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48197 -0.61739 -0.15564 0.45502 -0.16397 Iteration 1 RMS(Cart)= 0.00451233 RMS(Int)= 0.00004062 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00003810 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64967 0.00002 0.00066 -0.00024 0.00041 2.65009 R2 2.63819 -0.00016 -0.00037 -0.00033 -0.00072 2.63747 R3 2.05881 -0.00002 0.00002 -0.00006 -0.00004 2.05877 R4 2.63342 -0.00041 -0.00079 0.00003 -0.00074 2.63267 R5 2.05703 -0.00006 0.00004 -0.00011 -0.00007 2.05696 R6 2.68202 -0.00016 0.00029 -0.00045 -0.00014 2.68189 R7 2.81872 -0.00079 -0.00153 -0.00013 -0.00165 2.81707 R8 2.63337 -0.00026 -0.00010 -0.00080 -0.00089 2.63248 R9 2.81771 -0.00024 -0.00038 -0.00011 -0.00050 2.81721 R10 2.64972 0.00001 0.00060 -0.00020 0.00039 2.65011 R11 2.05684 -0.00002 -0.00008 -0.00005 -0.00013 2.05672 R12 2.05861 0.00003 0.00010 -0.00002 0.00008 2.05869 R13 2.73431 -0.00043 0.00034 -0.00076 -0.00042 2.73389 R14 2.73723 -0.00142 -0.00172 -0.00070 -0.00246 2.73477 R15 4.98952 -0.00018 -0.00127 0.00143 0.00018 4.98970 R16 3.35549 0.00123 0.00145 0.00108 0.00252 3.35802 R17 2.09815 -0.00014 -0.00071 0.00025 -0.00046 2.09769 R18 2.09672 0.00009 -0.00072 0.00023 -0.00048 2.09623 R19 2.09860 -0.00014 -0.00004 -0.00043 -0.00047 2.09813 R20 2.09940 -0.00031 0.00045 -0.00073 -0.00029 2.09912 A1 2.10281 -0.00005 -0.00012 -0.00015 -0.00028 2.10254 A2 2.08656 0.00000 -0.00038 0.00009 -0.00029 2.08627 A3 2.09381 0.00004 0.00050 0.00007 0.00057 2.09438 A4 2.08373 0.00003 -0.00001 -0.00001 0.00000 2.08373 A5 2.09792 0.00000 -0.00024 -0.00002 -0.00027 2.09766 A6 2.10153 -0.00003 0.00025 0.00003 0.00027 2.10180 A7 2.09663 0.00004 0.00031 -0.00001 0.00028 2.09691 A8 2.17380 -0.00035 -0.00103 0.00010 -0.00103 2.17277 A9 2.01276 0.00032 0.00072 -0.00009 0.00075 2.01350 A10 2.09684 0.00002 -0.00019 0.00000 -0.00021 2.09663 A11 2.01444 -0.00001 -0.00045 0.00023 -0.00012 2.01432 A12 2.17191 -0.00001 0.00064 -0.00022 0.00033 2.17224 A13 2.08370 0.00000 -0.00005 0.00016 0.00013 2.08383 A14 2.10172 -0.00001 0.00043 -0.00028 0.00015 2.10186 A15 2.09777 0.00001 -0.00038 0.00012 -0.00028 2.09749 A16 2.10266 -0.00005 0.00006 0.00002 0.00007 2.10273 A17 2.09387 0.00005 0.00047 -0.00004 0.00044 2.09430 A18 2.08666 0.00000 -0.00053 0.00002 -0.00051 2.08615 A19 0.68923 0.00001 -0.00026 -0.00020 -0.00037 0.68886 A20 2.07255 0.00009 -0.00039 0.00112 0.00076 2.07331 A21 1.91269 -0.00042 -0.00052 -0.00087 -0.00142 1.91128 A22 1.90656 0.00040 0.00089 -0.00031 0.00051 1.90707 A23 2.00898 0.00009 0.00256 0.00129 0.00396 2.01293 A24 1.94876 -0.00012 0.00022 -0.00028 -0.00008 1.94868 A25 1.41956 -0.00002 0.00052 0.00025 0.00073 1.42030 A26 1.81489 0.00010 -0.00021 0.00107 0.00087 1.81576 A27 1.83810 -0.00004 -0.00062 0.00025 -0.00025 1.83784 A28 1.94884 -0.00002 -0.00034 -0.00076 -0.00113 1.94771 A29 1.94443 0.00007 0.00053 0.00057 0.00107 1.94550 A30 1.96059 -0.00009 -0.00017 -0.00006 -0.00025 1.96035 A31 1.96373 -0.00006 -0.00143 -0.00086 -0.00233 1.96139 A32 1.81160 0.00014 0.00202 0.00082 0.00285 1.81445 A33 3.76365 -0.00002 0.00001 0.00079 0.00080 3.76445 A34 3.23445 0.00008 0.00031 0.00132 0.00160 3.23606 A35 2.10144 0.00003 0.00051 -0.00011 0.00033 2.10177 A36 2.19676 -0.00002 -0.00332 -0.00152 -0.00488 2.19187 D1 0.00012 -0.00001 0.00071 -0.00024 0.00047 0.00058 D2 -3.14118 -0.00005 0.00094 -0.00058 0.00037 -3.14082 D3 3.14126 0.00002 0.00114 -0.00002 0.00112 -3.14081 D4 -0.00004 -0.00002 0.00138 -0.00037 0.00101 0.00098 D5 -0.00059 0.00002 -0.00119 0.00040 -0.00079 -0.00138 D6 3.14129 0.00001 -0.00190 0.00067 -0.00123 3.14006 D7 3.14146 -0.00001 -0.00163 0.00019 -0.00144 3.14001 D8 0.00015 -0.00002 -0.00234 0.00046 -0.00188 -0.00173 D9 0.00109 -0.00003 0.00095 -0.00045 0.00052 0.00160 D10 -3.13972 -0.00011 0.00234 -0.00132 0.00105 -3.13867 D11 -3.14080 0.00000 0.00072 -0.00010 0.00062 -3.14018 D12 0.00158 -0.00007 0.00211 -0.00097 0.00115 0.00273 D13 -0.00184 0.00007 -0.00215 0.00098 -0.00119 -0.00303 D14 3.13856 0.00006 0.00042 0.00036 0.00074 3.13931 D15 3.13903 0.00014 -0.00342 0.00177 -0.00168 3.13736 D16 -0.00375 0.00012 -0.00084 0.00115 0.00026 -0.00349 D17 2.58512 0.00008 0.00358 0.00261 0.00613 2.59125 D18 -1.01412 0.00000 0.00161 0.00122 0.00280 -1.01131 D19 -0.55571 0.00001 0.00492 0.00178 0.00663 -0.54908 D20 2.12823 -0.00008 0.00294 0.00038 0.00331 2.13154 D21 0.00137 -0.00006 0.00166 -0.00081 0.00087 0.00223 D22 -3.14004 -0.00004 0.00097 -0.00076 0.00021 -3.13983 D23 -3.13893 -0.00004 -0.00115 -0.00013 -0.00125 -3.14018 D24 0.00285 -0.00002 -0.00184 -0.00008 -0.00191 0.00095 D25 0.00951 0.00015 -0.00241 -0.00282 -0.00528 0.00423 D26 2.14208 0.00000 -0.00323 -0.00317 -0.00639 2.13569 D27 -2.12436 0.00021 -0.00059 -0.00227 -0.00288 -2.12724 D28 -3.13333 0.00013 0.00028 -0.00348 -0.00325 -3.13658 D29 -1.00076 -0.00002 -0.00053 -0.00382 -0.00436 -1.00512 D30 1.01599 0.00020 0.00210 -0.00292 -0.00085 1.01514 D31 -0.00017 0.00002 -0.00001 0.00013 0.00012 -0.00005 D32 3.14114 0.00003 0.00070 -0.00014 0.00055 -3.14149 D33 3.14124 -0.00001 0.00068 0.00008 0.00077 -3.14117 D34 -0.00064 0.00000 0.00139 -0.00019 0.00120 0.00057 D35 2.20595 0.00033 -0.00048 0.00135 0.00083 2.20678 D36 -1.86734 0.00019 -0.00070 0.00076 -0.00006 -1.86740 D37 1.35549 -0.00004 -0.00543 -0.00175 -0.00713 1.34836 D38 -3.01123 -0.00002 -0.00475 -0.00220 -0.00692 -3.01815 D39 -2.00411 0.00012 0.00472 0.00386 0.00859 -1.99552 D40 2.15412 0.00022 0.00565 0.00466 0.01028 2.16440 D41 0.11726 0.00014 0.00415 0.00424 0.00838 0.12564 D42 1.98092 0.00001 0.00494 0.00332 0.00830 1.98922 D43 -0.14404 0.00011 0.00587 0.00412 0.00999 -0.13405 D44 -2.18090 0.00004 0.00437 0.00369 0.00810 -2.17280 Item Value Threshold Converged? Maximum Force 0.001424 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.022195 0.001800 NO RMS Displacement 0.004512 0.001200 NO Predicted change in Energy=-5.501176D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.493577 9.893151 0.981305 2 6 0 -8.483264 8.990901 -0.092227 3 6 0 -7.397842 8.132582 -0.253510 4 6 0 -6.315295 8.172514 0.663337 5 6 0 -6.332087 9.072765 1.726280 6 6 0 -7.427753 9.934214 1.881457 7 1 0 -9.341532 10.564934 1.110101 8 1 0 -9.316591 8.963251 -0.791963 9 1 0 -5.503747 9.108681 2.431337 10 1 0 -7.443093 10.639165 2.711893 11 8 0 -5.938064 4.937512 -0.742681 12 8 0 -4.797448 6.647440 -2.149511 13 16 0 -5.706466 6.327590 -1.069832 14 6 0 -7.267298 7.134038 -1.352663 15 1 0 -7.316030 7.617757 -2.350587 16 1 0 -8.115190 6.418815 -1.358690 17 6 0 -5.211997 7.207055 0.392946 18 1 0 -4.238214 7.724776 0.264734 19 1 0 -5.043633 6.529679 1.257067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402367 0.000000 3 C 2.413505 1.393149 0.000000 4 C 2.794031 2.437360 1.419193 0.000000 5 C 2.429004 2.818019 2.437077 1.393047 0.000000 6 C 1.395687 2.428862 2.793717 2.413497 1.402376 7 H 1.089453 2.158656 3.399074 3.883476 3.415114 8 H 2.164844 1.088499 2.159061 3.427965 3.906509 9 H 3.414245 3.906376 3.427647 2.158898 1.088367 10 H 2.157542 3.414941 3.883119 3.398952 2.158559 11 O 5.836192 4.830228 3.546649 3.547454 4.832323 12 O 5.830782 4.827988 3.544364 3.541444 4.822766 13 S 4.968740 3.969830 2.604829 2.603515 3.968076 14 C 3.816264 2.552492 1.490728 2.459471 3.756750 15 H 4.203039 2.889317 2.160896 3.223812 4.439148 16 H 4.205920 2.890507 2.161714 3.225472 4.442965 17 C 4.281360 3.757484 2.460167 1.490801 2.552107 18 H 4.829434 4.444203 3.227712 2.161855 2.887472 19 H 4.826086 4.439513 3.223886 2.160682 2.889214 6 7 8 9 10 6 C 0.000000 7 H 2.157626 0.000000 8 H 3.414331 2.486737 0.000000 9 H 2.164641 4.312184 4.994857 0.000000 10 H 1.089410 2.485019 4.312272 2.486394 0.000000 11 O 5.837149 6.832590 5.255802 5.259436 6.834328 12 O 5.828387 6.827923 5.256289 5.247927 6.823969 13 S 4.967965 5.993405 4.478496 4.475907 5.992244 14 C 4.280919 4.705179 2.803571 4.618223 5.370050 15 H 4.825832 4.976432 2.870872 5.326727 5.896927 16 H 4.830026 4.978870 2.870313 5.330976 5.901924 17 C 3.816102 5.370542 4.619083 2.802915 4.704750 18 H 4.203399 5.901271 5.332949 2.865473 4.975288 19 H 4.202945 5.897188 5.327192 2.870865 4.976123 11 12 13 14 15 11 O 0.000000 12 O 2.490788 0.000000 13 S 1.446715 1.447177 0.000000 14 C 2.638876 2.640436 1.779480 0.000000 15 H 3.415826 2.706510 2.428078 1.110050 0.000000 16 H 2.704368 3.418344 2.427697 1.109279 1.749279 17 C 2.639631 2.636117 1.776986 2.697545 3.481753 18 H 3.416609 2.702217 2.426718 3.484293 4.040335 19 H 2.708135 3.417492 2.427889 3.481469 4.400326 16 17 18 19 16 H 0.000000 17 C 3.481103 0.000000 18 H 4.401361 1.110282 0.000000 19 H 4.035955 1.110806 1.749766 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 -3.112756 0.697018 0.000525 2 6 0 -1.904507 1.408893 -0.000083 3 6 0 -0.699287 0.710101 -0.000814 4 6 0 -0.698329 -0.709090 -0.002906 5 6 0 -1.902707 -1.409126 -0.000581 6 6 0 -3.111800 -0.698668 0.001104 7 1 0 -4.056631 1.241085 0.000353 8 1 0 -1.910566 2.497375 0.000197 9 1 0 -1.907665 -2.497481 -0.000513 10 1 0 -4.054932 -1.243932 0.003016 11 8 0 2.547595 0.006537 -1.242372 12 8 0 2.539327 -0.006440 1.248369 13 16 0 1.806821 -0.000216 0.000283 14 6 0 0.647295 1.349616 0.002083 15 1 0 0.779752 2.016668 0.879413 16 1 0 0.783039 2.021773 -0.869856 17 6 0 0.648659 -1.347915 -0.006593 18 1 0 0.782843 -2.023637 0.864108 19 1 0 0.780238 -2.014150 -0.885630 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5281674 0.6758383 0.6000136 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 340.9586360735 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000393 0.000025 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101639747543 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 0.9971 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 -0.000071990 -0.000010494 -0.000009340 2 6 -0.000004835 -0.000030083 -0.000058961 3 6 0.000048938 -0.000166106 -0.000140647 4 6 0.000099960 0.000037488 -0.000111201 5 6 -0.000031497 -0.000008277 0.000117541 6 6 0.000030572 0.000046434 0.000051744 7 1 0.000025114 0.000015730 -0.000014934 8 1 0.000041345 -0.000002545 0.000011548 9 1 0.000029911 -0.000008336 0.000019516 10 1 -0.000012486 0.000000902 0.000019570 11 8 0.000013816 0.000235544 0.000134603 12 8 -0.000428734 -0.000093442 0.000301719 13 16 0.000262009 -0.000522812 -0.001234800 14 6 0.000094637 0.000284725 -0.000059140 15 1 0.000032040 0.000005896 0.000009035 16 1 -0.000228569 -0.000172598 0.000081292 17 6 0.000270487 0.000283559 0.001248237 18 1 -0.000109412 0.000010104 -0.000069268 19 1 -0.000061305 0.000094311 -0.000296512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001248237 RMS 0.000276104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000870091 RMS 0.000127860 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 20 21 22 23 24 25 26 27 28 DE= -1.11D-05 DEPred=-5.50D-06 R= 2.03D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 1.8144D+00 9.0120D-02 Trust test= 2.03D+00 RLast= 3.00D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 0 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.00905 0.01783 0.01887 0.02017 Eigenvalues --- 0.02027 0.02122 0.02151 0.02182 0.02288 Eigenvalues --- 0.02900 0.03996 0.05145 0.05947 0.06806 Eigenvalues --- 0.07510 0.08334 0.10393 0.11573 0.11956 Eigenvalues --- 0.13227 0.15957 0.15984 0.16001 0.16088 Eigenvalues --- 0.18074 0.21905 0.22157 0.23029 0.23153 Eigenvalues --- 0.25218 0.30192 0.33646 0.33676 0.33712 Eigenvalues --- 0.33964 0.35068 0.35790 0.37706 0.39858 Eigenvalues --- 0.41189 0.41671 0.43443 0.45952 0.48242 Eigenvalues --- 0.53537 0.58633 0.62797 0.69053 0.86298 Eigenvalues --- 0.94683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.87382204D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65208 -0.48577 -0.68830 0.68331 -0.16132 Iteration 1 RMS(Cart)= 0.00220171 RMS(Int)= 0.00002045 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65009 0.00005 0.00019 0.00011 0.00029 2.65038 R2 2.63747 0.00007 -0.00014 0.00008 -0.00006 2.63740 R3 2.05877 -0.00001 -0.00004 -0.00002 -0.00005 2.05872 R4 2.63267 -0.00002 -0.00057 0.00043 -0.00013 2.63254 R5 2.05696 -0.00004 -0.00021 0.00008 -0.00014 2.05683 R6 2.68189 0.00012 0.00014 0.00012 0.00028 2.68216 R7 2.81707 -0.00010 -0.00086 0.00007 -0.00077 2.81630 R8 2.63248 0.00012 -0.00022 0.00032 0.00010 2.63258 R9 2.81721 -0.00006 -0.00026 0.00002 -0.00025 2.81696 R10 2.65011 0.00003 0.00016 0.00012 0.00027 2.65038 R11 2.05672 0.00004 0.00003 0.00007 0.00010 2.05681 R12 2.05869 0.00002 0.00016 -0.00007 0.00010 2.05878 R13 2.73389 -0.00020 -0.00043 0.00011 -0.00032 2.73358 R14 2.73477 -0.00048 -0.00158 -0.00001 -0.00162 2.73315 R15 4.98970 -0.00003 -0.00011 -0.00166 -0.00174 4.98796 R16 3.35802 0.00087 0.00178 0.00088 0.00264 3.36066 R17 2.09769 -0.00001 0.00006 -0.00012 -0.00005 2.09764 R18 2.09623 0.00029 0.00011 0.00049 0.00060 2.09683 R19 2.09813 -0.00008 -0.00038 -0.00012 -0.00050 2.09763 R20 2.09912 -0.00030 -0.00071 -0.00028 -0.00099 2.09813 A1 2.10254 0.00002 -0.00007 0.00006 -0.00001 2.10252 A2 2.08627 -0.00001 -0.00016 0.00002 -0.00014 2.08613 A3 2.09438 -0.00002 0.00023 -0.00008 0.00015 2.09454 A4 2.08373 0.00004 0.00014 0.00000 0.00015 2.08388 A5 2.09766 -0.00001 -0.00004 -0.00006 -0.00011 2.09755 A6 2.10180 -0.00004 -0.00010 0.00006 -0.00004 2.10176 A7 2.09691 -0.00005 -0.00003 -0.00008 -0.00013 2.09678 A8 2.17277 -0.00013 -0.00087 0.00011 -0.00082 2.17195 A9 2.01350 0.00019 0.00091 -0.00002 0.00095 2.01445 A10 2.09663 0.00002 0.00002 0.00001 0.00003 2.09666 A11 2.01432 0.00001 -0.00010 -0.00012 -0.00018 2.01414 A12 2.17224 -0.00004 0.00008 0.00011 0.00015 2.17238 A13 2.08383 -0.00001 0.00001 0.00001 0.00003 2.08386 A14 2.10186 -0.00001 0.00004 -0.00002 0.00002 2.10188 A15 2.09749 0.00001 -0.00005 0.00001 -0.00005 2.09744 A16 2.10273 -0.00003 -0.00007 0.00000 -0.00007 2.10266 A17 2.09430 0.00001 0.00028 -0.00009 0.00019 2.09449 A18 2.08615 0.00002 -0.00021 0.00008 -0.00012 2.08603 A19 0.68886 0.00010 0.00024 0.00014 0.00042 0.68928 A20 2.07331 0.00009 0.00057 0.00030 0.00088 2.07418 A21 1.91128 -0.00028 -0.00123 -0.00070 -0.00195 1.90933 A22 1.90707 0.00027 0.00060 0.00072 0.00129 1.90835 A23 2.01293 0.00003 0.00022 0.00080 0.00107 2.01401 A24 1.94868 -0.00009 -0.00077 -0.00034 -0.00113 1.94755 A25 1.42030 -0.00003 0.00110 -0.00082 0.00026 1.42056 A26 1.81576 0.00004 0.00101 -0.00017 0.00084 1.81660 A27 1.83784 -0.00003 -0.00033 -0.00013 -0.00043 1.83742 A28 1.94771 -0.00003 -0.00100 0.00047 -0.00053 1.94718 A29 1.94550 0.00009 0.00077 0.00023 0.00097 1.94647 A30 1.96035 -0.00003 0.00010 -0.00036 -0.00025 1.96010 A31 1.96139 -0.00005 -0.00160 -0.00033 -0.00195 1.95945 A32 1.81445 0.00005 0.00202 0.00013 0.00216 1.81660 A33 3.76445 -0.00005 0.00023 -0.00051 -0.00029 3.76415 A34 3.23606 0.00001 0.00211 -0.00099 0.00110 3.23716 A35 2.10177 0.00005 0.00028 0.00021 0.00046 2.10223 A36 2.19187 0.00003 -0.00035 -0.00027 -0.00065 2.19123 D1 0.00058 -0.00001 -0.00010 -0.00007 -0.00018 0.00040 D2 -3.14082 -0.00002 -0.00004 -0.00023 -0.00026 -3.14107 D3 -3.14081 -0.00001 0.00017 -0.00043 -0.00027 -3.14108 D4 0.00098 -0.00002 0.00023 -0.00058 -0.00035 0.00063 D5 -0.00138 0.00002 0.00048 0.00001 0.00049 -0.00089 D6 3.14006 0.00002 -0.00013 0.00064 0.00051 3.14058 D7 3.14001 0.00001 0.00021 0.00037 0.00058 3.14059 D8 -0.00173 0.00001 -0.00040 0.00100 0.00060 -0.00113 D9 0.00160 -0.00002 -0.00076 -0.00019 -0.00094 0.00067 D10 -3.13867 -0.00006 -0.00052 -0.00111 -0.00162 -3.14029 D11 -3.14018 -0.00001 -0.00082 -0.00004 -0.00086 -3.14104 D12 0.00273 -0.00005 -0.00059 -0.00096 -0.00154 0.00119 D13 -0.00303 0.00005 0.00126 0.00052 0.00177 -0.00127 D14 3.13931 0.00003 0.00141 -0.00004 0.00135 3.14065 D15 3.13736 0.00009 0.00105 0.00136 0.00239 3.13974 D16 -0.00349 0.00007 0.00119 0.00081 0.00197 -0.00152 D17 2.59125 0.00002 0.00055 0.00041 0.00090 2.59215 D18 -1.01131 -0.00001 -0.00168 0.00103 -0.00067 -1.01198 D19 -0.54908 -0.00002 0.00077 -0.00048 0.00025 -0.54883 D20 2.13154 -0.00005 -0.00145 0.00014 -0.00132 2.13022 D21 0.00223 -0.00004 -0.00088 -0.00058 -0.00145 0.00078 D22 -3.13983 -0.00002 -0.00101 -0.00028 -0.00129 -3.14112 D23 -3.14018 -0.00002 -0.00104 0.00003 -0.00099 -3.14117 D24 0.00095 0.00000 -0.00117 0.00033 -0.00083 0.00012 D25 0.00423 0.00004 -0.00169 -0.00096 -0.00268 0.00155 D26 2.13569 -0.00003 -0.00235 -0.00122 -0.00356 2.13213 D27 -2.12724 0.00007 0.00002 -0.00061 -0.00060 -2.12783 D28 -3.13658 0.00002 -0.00154 -0.00155 -0.00312 -3.13970 D29 -1.00512 -0.00005 -0.00219 -0.00180 -0.00400 -1.00912 D30 1.01514 0.00005 0.00018 -0.00120 -0.00104 1.01410 D31 -0.00005 0.00001 0.00002 0.00032 0.00034 0.00029 D32 -3.14149 0.00001 0.00063 -0.00031 0.00032 -3.14118 D33 -3.14117 -0.00001 0.00014 0.00002 0.00018 -3.14100 D34 0.00057 -0.00001 0.00075 -0.00060 0.00015 0.00072 D35 2.20678 0.00015 0.00058 -0.00004 0.00053 2.20731 D36 -1.86740 0.00008 -0.00012 -0.00011 -0.00028 -1.86768 D37 1.34836 -0.00011 -0.00187 -0.00058 -0.00241 1.34595 D38 -3.01815 -0.00006 -0.00130 -0.00048 -0.00178 -3.01993 D39 -1.99552 0.00002 0.00194 0.00087 0.00282 -1.99271 D40 2.16440 0.00009 0.00332 0.00059 0.00389 2.16828 D41 0.12564 0.00008 0.00175 0.00088 0.00262 0.12826 D42 1.98922 -0.00009 0.00168 0.00047 0.00218 1.99140 D43 -0.13405 -0.00002 0.00306 0.00019 0.00325 -0.13080 D44 -2.17280 -0.00003 0.00148 0.00048 0.00197 -2.17083 Item Value Threshold Converged? Maximum Force 0.000870 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008592 0.001800 NO RMS Displacement 0.002202 0.001200 NO Predicted change in Energy=-2.864390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.493424 9.893012 0.980977 2 6 0 -8.482005 8.991410 -0.093288 3 6 0 -7.396652 8.133027 -0.254101 4 6 0 -6.314489 8.172949 0.663426 5 6 0 -6.332766 9.071791 1.727604 6 6 0 -7.428732 9.933151 1.882458 7 1 0 -9.341369 10.564909 1.109005 8 1 0 -9.314572 8.964389 -0.793842 9 1 0 -5.505319 9.106854 2.433833 10 1 0 -7.444949 10.637155 2.713747 11 8 0 -5.939540 4.938417 -0.738134 12 8 0 -4.799707 6.643401 -2.151165 13 16 0 -5.706872 6.327009 -1.070058 14 6 0 -7.267209 7.134560 -1.352902 15 1 0 -7.316227 7.617717 -2.351054 16 1 0 -8.115842 6.419713 -1.356985 17 6 0 -5.210473 7.208684 0.392434 18 1 0 -4.238156 7.727949 0.261667 19 1 0 -5.040817 6.530723 1.255168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402520 0.000000 3 C 2.413685 1.393080 0.000000 4 C 2.794139 2.437339 1.419340 0.000000 5 C 2.429053 2.818038 2.437270 1.393100 0.000000 6 C 1.395653 2.428957 2.793986 2.413688 1.402521 7 H 1.089425 2.158684 3.399122 3.883557 3.415224 8 H 2.164857 1.088427 2.158912 3.427901 3.906455 9 H 3.414323 3.906447 3.427895 2.158999 1.088419 10 H 2.157670 3.415173 3.883440 3.399127 2.158655 11 O 5.833154 4.827702 3.544432 3.545018 4.829003 12 O 5.832138 4.827765 3.544286 3.543445 4.826199 13 S 4.968702 3.969191 2.604390 2.604162 3.968940 14 C 3.815711 2.551518 1.490320 2.459981 3.757068 15 H 4.202998 2.888525 2.160839 3.224725 4.440380 16 H 4.203860 2.888707 2.160795 3.225022 4.441572 17 C 4.281327 3.757254 2.460040 1.490668 2.552133 18 H 4.828272 4.442137 3.225865 2.161156 2.888300 19 H 4.827076 4.440168 3.224163 2.160857 2.889525 6 7 8 9 10 6 C 0.000000 7 H 2.157667 0.000000 8 H 3.414304 2.486606 0.000000 9 H 2.164786 4.312351 4.994856 0.000000 10 H 1.089461 2.485322 4.312403 2.486430 0.000000 11 O 5.833744 6.829478 5.253798 5.256025 6.830619 12 O 5.831325 6.828882 5.254837 5.252495 6.827499 13 S 4.968543 5.993137 4.477451 4.477211 5.992950 14 C 4.280859 4.704297 2.802234 4.618827 5.370046 15 H 4.826646 4.975857 2.869115 5.328420 5.897947 16 H 4.828080 4.976512 2.868703 5.329714 5.899811 17 C 3.816224 5.370476 4.618807 2.803086 4.704868 18 H 4.203530 5.899925 5.330374 2.867994 4.975912 19 H 4.203826 5.898370 5.327865 2.870796 4.976956 11 12 13 14 15 11 O 0.000000 12 O 2.490551 0.000000 13 S 1.446546 1.446320 0.000000 14 C 2.638880 2.639513 1.779549 0.000000 15 H 3.416931 2.705941 2.428353 1.110022 0.000000 16 H 2.704349 3.417237 2.427769 1.109595 1.750077 17 C 2.638909 2.637835 1.778384 2.698491 3.482561 18 H 3.416987 2.704319 2.427602 3.483404 4.038933 19 H 2.704884 3.416714 2.427304 3.481877 4.400440 16 17 18 19 16 H 0.000000 17 C 3.481970 0.000000 18 H 4.400905 1.110017 0.000000 19 H 4.036266 1.110281 1.750617 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 -3.112318 0.697665 0.000040 2 6 0 -1.903529 1.408926 -0.000105 3 6 0 -0.698663 0.709662 -0.000223 4 6 0 -0.698482 -0.709678 -0.001012 5 6 0 -1.903272 -1.409112 -0.000146 6 6 0 -3.112142 -0.697988 0.000553 7 1 0 -4.055779 1.242391 -0.000357 8 1 0 -1.909080 2.497339 -0.000016 9 1 0 -1.908816 -2.497517 -0.000302 10 1 0 -4.055520 -1.242930 0.001623 11 8 0 2.543955 0.002561 -1.244583 12 8 0 2.542011 -0.002388 1.245963 13 16 0 1.807145 -0.000107 0.000246 14 6 0 0.647298 1.349539 0.001221 15 1 0 0.780248 2.018104 0.877290 16 1 0 0.781590 2.019821 -0.872786 17 6 0 0.648151 -1.348950 -0.002333 18 1 0 0.781688 -2.020824 0.871103 19 1 0 0.781357 -2.016439 -0.879508 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5278765 0.6759231 0.6000556 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 340.9652875850 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000746 -0.000158 0.000066 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) = -0.101644205629 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9971 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 -0.000028149 -0.000061029 -0.000078637 2 6 -0.000031427 0.000095858 0.000087764 3 6 0.000035575 0.000101716 0.000098454 4 6 -0.000023603 0.000023921 -0.000070587 5 6 -0.000072059 0.000017317 0.000029356 6 6 0.000088094 -0.000023735 0.000036161 7 1 0.000019609 0.000015279 -0.000000708 8 1 0.000004246 -0.000002045 -0.000000378 9 1 0.000009758 -0.000005589 -0.000013621 10 1 -0.000020989 -0.000019518 -0.000010295 11 8 0.000005931 0.000046394 0.000049227 12 8 0.000061472 0.000054722 -0.000145643 13 16 -0.000127422 -0.000323722 -0.000325096 14 6 0.000107006 0.000019760 -0.000115014 15 1 0.000023378 -0.000026888 0.000020443 16 1 -0.000127550 -0.000114740 -0.000006760 17 6 0.000066668 0.000159537 0.000544776 18 1 -0.000012939 -0.000023742 -0.000016061 19 1 0.000022402 0.000066504 -0.000083380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544776 RMS 0.000113087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432057 RMS 0.000059177 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 21 22 23 24 25 26 27 28 29 DE= -4.46D-06 DEPred=-2.86D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.8144D+00 3.9723D-02 Trust test= 1.56D+00 RLast= 1.32D-02 DXMaxT set to 1.08D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 1 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00180 0.00845 0.01799 0.01884 0.02018 Eigenvalues --- 0.02030 0.02123 0.02161 0.02193 0.02287 Eigenvalues --- 0.02905 0.03987 0.05039 0.06047 0.06640 Eigenvalues --- 0.07472 0.08324 0.10224 0.11630 0.11947 Eigenvalues --- 0.12888 0.15961 0.15987 0.16004 0.16097 Eigenvalues --- 0.17833 0.21235 0.21999 0.22466 0.23140 Eigenvalues --- 0.24564 0.30109 0.33356 0.33651 0.33682 Eigenvalues --- 0.33857 0.34048 0.35461 0.36833 0.39442 Eigenvalues --- 0.41152 0.41529 0.42926 0.46106 0.48351 Eigenvalues --- 0.54699 0.57692 0.63048 0.68544 0.86870 Eigenvalues --- 0.96928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.26783552D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56304 -0.64828 -0.09189 0.38779 -0.21066 Iteration 1 RMS(Cart)= 0.00119521 RMS(Int)= 0.00001789 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65038 -0.00007 -0.00001 -0.00018 -0.00019 2.65019 R2 2.63740 0.00002 0.00001 0.00008 0.00010 2.63751 R3 2.05872 -0.00001 -0.00003 0.00000 -0.00003 2.05869 R4 2.63254 0.00006 0.00024 -0.00020 0.00004 2.63258 R5 2.05683 0.00000 -0.00003 -0.00002 -0.00004 2.05679 R6 2.68216 -0.00001 0.00002 -0.00015 -0.00014 2.68202 R7 2.81630 0.00021 0.00003 0.00021 0.00023 2.81653 R8 2.63258 -0.00001 0.00005 -0.00004 0.00001 2.63258 R9 2.81696 -0.00002 0.00000 -0.00007 -0.00007 2.81689 R10 2.65038 -0.00008 0.00001 -0.00020 -0.00019 2.65019 R11 2.05681 0.00000 0.00005 -0.00004 0.00001 2.05683 R12 2.05878 -0.00002 -0.00001 -0.00004 -0.00005 2.05873 R13 2.73358 -0.00003 -0.00016 -0.00002 -0.00017 2.73340 R14 2.73315 0.00011 -0.00024 0.00018 -0.00005 2.73310 R15 4.98796 0.00004 -0.00074 0.00027 -0.00049 4.98747 R16 3.36066 0.00043 0.00085 0.00044 0.00129 3.36195 R17 2.09764 -0.00003 0.00009 -0.00011 -0.00002 2.09762 R18 2.09683 0.00017 0.00046 0.00005 0.00052 2.09735 R19 2.09763 -0.00002 -0.00020 0.00001 -0.00019 2.09743 R20 2.09813 -0.00010 -0.00048 -0.00005 -0.00053 2.09760 A1 2.10252 0.00001 0.00001 0.00002 0.00003 2.10256 A2 2.08613 0.00001 0.00004 0.00004 0.00008 2.08620 A3 2.09454 -0.00002 -0.00005 -0.00006 -0.00011 2.09442 A4 2.08388 0.00001 0.00004 0.00002 0.00004 2.08392 A5 2.09755 0.00000 -0.00001 0.00007 0.00006 2.09761 A6 2.10176 -0.00001 -0.00002 -0.00009 -0.00010 2.10165 A7 2.09678 -0.00004 -0.00010 0.00000 -0.00009 2.09669 A8 2.17195 0.00002 0.00000 -0.00003 0.00001 2.17197 A9 2.01445 0.00002 0.00010 0.00003 0.00008 2.01453 A10 2.09666 0.00002 0.00003 0.00004 0.00007 2.09673 A11 2.01414 0.00004 0.00001 0.00019 0.00016 2.01430 A12 2.17238 -0.00006 -0.00004 -0.00023 -0.00023 2.17216 A13 2.08386 0.00001 0.00004 -0.00001 0.00002 2.08389 A14 2.10188 -0.00002 -0.00011 -0.00005 -0.00015 2.10173 A15 2.09744 0.00001 0.00006 0.00006 0.00013 2.09757 A16 2.10266 -0.00001 -0.00002 -0.00006 -0.00007 2.10259 A17 2.09449 -0.00001 -0.00006 -0.00001 -0.00007 2.09442 A18 2.08603 0.00002 0.00008 0.00007 0.00015 2.08618 A19 0.68928 0.00002 0.00020 -0.00005 0.00011 0.68940 A20 2.07418 0.00004 0.00049 -0.00008 0.00040 2.07458 A21 1.90933 -0.00008 -0.00075 -0.00014 -0.00088 1.90845 A22 1.90835 0.00008 0.00038 0.00007 0.00048 1.90883 A23 2.01401 0.00004 0.00049 0.00005 0.00050 2.01450 A24 1.94755 -0.00001 -0.00043 0.00022 -0.00020 1.94735 A25 1.42056 -0.00003 -0.00026 -0.00024 -0.00048 1.42008 A26 1.81660 0.00000 0.00030 0.00008 0.00038 1.81697 A27 1.83742 -0.00002 0.00004 -0.00018 -0.00018 1.83723 A28 1.94718 0.00000 -0.00002 0.00011 0.00009 1.94727 A29 1.94647 0.00004 0.00028 0.00024 0.00054 1.94701 A30 1.96010 -0.00001 -0.00015 -0.00020 -0.00034 1.95976 A31 1.95945 0.00000 -0.00054 0.00018 -0.00033 1.95911 A32 1.81660 -0.00001 0.00037 -0.00014 0.00023 1.81683 A33 3.76415 -0.00001 -0.00013 0.00030 0.00018 3.76433 A34 3.23716 -0.00003 0.00004 -0.00016 -0.00010 3.23706 A35 2.10223 0.00001 0.00002 0.00015 0.00020 2.10243 A36 2.19123 -0.00002 -0.00013 -0.00027 -0.00039 2.19084 D1 0.00040 -0.00001 -0.00019 -0.00020 -0.00039 0.00001 D2 -3.14107 0.00000 -0.00033 -0.00012 -0.00045 -3.14152 D3 -3.14108 -0.00001 -0.00040 -0.00007 -0.00047 -3.14155 D4 0.00063 -0.00001 -0.00054 0.00002 -0.00053 0.00010 D5 -0.00089 0.00001 0.00029 0.00053 0.00082 -0.00007 D6 3.14058 0.00001 0.00067 0.00009 0.00076 3.14134 D7 3.14059 0.00001 0.00050 0.00040 0.00090 3.14149 D8 -0.00113 0.00001 0.00088 -0.00004 0.00084 -0.00029 D9 0.00067 0.00000 -0.00042 -0.00018 -0.00061 0.00006 D10 -3.14029 -0.00001 -0.00130 0.00016 -0.00115 -3.14144 D11 -3.14104 0.00000 -0.00028 -0.00027 -0.00055 3.14159 D12 0.00119 -0.00001 -0.00116 0.00007 -0.00109 0.00009 D13 -0.00127 0.00000 0.00095 0.00024 0.00120 -0.00007 D14 3.14065 0.00000 0.00019 0.00052 0.00073 3.14138 D15 3.13974 0.00001 0.00175 -0.00007 0.00170 3.14144 D16 -0.00152 0.00001 0.00099 0.00021 0.00123 -0.00030 D17 2.59215 -0.00003 0.00031 -0.00026 0.00008 2.59223 D18 -1.01198 -0.00001 0.00025 -0.00023 0.00003 -1.01195 D19 -0.54883 -0.00004 -0.00053 0.00006 -0.00044 -0.54927 D20 2.13022 -0.00002 -0.00059 0.00009 -0.00049 2.12973 D21 0.00078 0.00000 -0.00085 0.00008 -0.00077 0.00001 D22 -3.14112 0.00000 -0.00062 0.00011 -0.00050 3.14156 D23 -3.14117 0.00000 -0.00002 -0.00022 -0.00026 -3.14143 D24 0.00012 0.00001 0.00021 -0.00019 0.00001 0.00013 D25 0.00155 0.00000 -0.00110 -0.00031 -0.00138 0.00017 D26 2.13213 -0.00002 -0.00126 -0.00060 -0.00186 2.13027 D27 -2.12783 -0.00001 -0.00063 -0.00055 -0.00117 -2.12901 D28 -3.13970 -0.00001 -0.00189 -0.00001 -0.00188 -3.14158 D29 -1.00912 -0.00003 -0.00205 -0.00031 -0.00236 -1.01148 D30 1.01410 -0.00002 -0.00142 -0.00026 -0.00167 1.01243 D31 0.00029 0.00000 0.00024 -0.00047 -0.00023 0.00006 D32 -3.14118 0.00000 -0.00015 -0.00003 -0.00017 -3.14135 D33 -3.14100 0.00000 0.00001 -0.00050 -0.00050 -3.14149 D34 0.00072 -0.00001 -0.00038 -0.00006 -0.00044 0.00028 D35 2.20731 0.00006 0.00042 0.00008 0.00052 2.20783 D36 -1.86768 0.00005 0.00013 -0.00012 0.00006 -1.86762 D37 1.34595 -0.00002 -0.00026 -0.00031 -0.00059 1.34536 D38 -3.01993 -0.00002 -0.00030 -0.00042 -0.00073 -3.02065 D39 -1.99271 0.00000 0.00084 0.00020 0.00104 -1.99166 D40 2.16828 0.00001 0.00092 0.00030 0.00124 2.16952 D41 0.12826 0.00003 0.00090 0.00048 0.00139 0.12965 D42 1.99140 -0.00005 0.00048 0.00037 0.00083 1.99223 D43 -0.13080 -0.00004 0.00057 0.00047 0.00103 -0.12977 D44 -2.17083 -0.00002 0.00055 0.00065 0.00118 -2.16964 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004412 0.001800 NO RMS Displacement 0.001195 0.001200 YES Predicted change in Energy=-4.734954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.493281 9.893178 0.980803 2 6 0 -8.481537 8.992103 -0.093773 3 6 0 -7.396330 8.133479 -0.254447 4 6 0 -6.314380 8.173289 0.663221 5 6 0 -6.333283 9.071181 1.728195 6 6 0 -7.429242 9.932365 1.883181 7 1 0 -9.340871 10.565563 1.108499 8 1 0 -9.313725 8.965512 -0.794758 9 1 0 -5.506062 9.105661 2.434726 10 1 0 -7.446139 10.635542 2.715119 11 8 0 -5.939821 4.938638 -0.735799 12 8 0 -4.800671 6.641600 -2.152155 13 16 0 -5.707133 6.326562 -1.070096 14 6 0 -7.267250 7.134418 -1.352916 15 1 0 -7.315982 7.617112 -2.351296 16 1 0 -8.116294 6.419632 -1.356340 17 6 0 -5.209928 7.209612 0.392123 18 1 0 -4.238164 7.729334 0.259943 19 1 0 -5.039028 6.532039 1.254559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413645 1.393099 0.000000 4 C 2.794009 2.437225 1.419265 0.000000 5 C 2.428965 2.817945 2.437257 1.393104 0.000000 6 C 1.395708 2.428943 2.794016 2.413622 1.402421 7 H 1.089411 2.158631 3.399102 3.883413 3.415082 8 H 2.164788 1.088404 2.158846 3.427737 3.906340 9 H 3.414316 3.906361 3.427813 2.158918 1.088425 10 H 2.157653 3.415087 3.883442 3.399096 2.158633 11 O 5.832182 4.827328 3.544027 3.544082 4.827421 12 O 5.832971 4.828102 3.544636 3.544534 4.827926 13 S 4.968859 3.969337 2.604539 2.604522 3.969311 14 C 3.815777 2.551652 1.490443 2.460086 3.757205 15 H 4.203498 2.888864 2.160988 3.224880 4.440976 16 H 4.203555 2.888786 2.160970 3.225032 4.441193 17 C 4.281177 3.757232 2.460068 1.490631 2.551951 18 H 4.827824 4.441387 3.225204 2.161112 2.888917 19 H 4.827428 4.440808 3.224683 2.160996 2.889060 6 7 8 9 10 6 C 0.000000 7 H 2.157637 0.000000 8 H 3.414299 2.486622 0.000000 9 H 2.164778 4.312302 4.994747 0.000000 10 H 1.089433 2.485183 4.312321 2.486575 0.000000 11 O 5.832216 6.828680 5.253800 5.253994 6.828803 12 O 5.832877 6.829551 5.254592 5.254393 6.829380 13 S 4.968835 5.993285 4.477429 4.477454 5.993272 14 C 4.281014 4.704384 2.802232 4.618854 5.370176 15 H 4.827424 4.976317 2.869141 5.328940 5.898850 16 H 4.827611 4.976320 2.868923 5.329188 5.899134 17 C 3.816018 5.370316 4.618768 2.802664 4.704673 18 H 4.203716 5.899311 5.329338 2.869063 4.976449 19 H 4.203630 5.898856 5.328650 2.869572 4.976561 11 12 13 14 15 11 O 0.000000 12 O 2.490743 0.000000 13 S 1.446454 1.446296 0.000000 14 C 2.639005 2.639254 1.779490 0.000000 15 H 3.417290 2.705193 2.428043 1.110014 0.000000 16 H 2.704709 3.417009 2.427892 1.109868 1.750542 17 C 2.638612 2.638840 1.779065 2.698776 3.482509 18 H 3.416887 2.705142 2.427888 3.482901 4.037837 19 H 2.704048 3.416798 2.427468 3.482349 4.400465 16 17 18 19 16 H 0.000000 17 C 3.482550 0.000000 18 H 4.400862 1.109914 0.000000 19 H 4.037201 1.110002 1.750474 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 -3.112256 0.697790 -0.000068 2 6 0 -1.903508 1.408927 -0.000037 3 6 0 -0.698640 0.709629 0.000084 4 6 0 -0.698620 -0.709636 0.000105 5 6 0 -1.903444 -1.409019 0.000084 6 6 0 -3.112213 -0.697918 0.000034 7 1 0 -4.055714 1.242495 -0.000207 8 1 0 -1.908923 2.497317 -0.000053 9 1 0 -1.908876 -2.497430 0.000072 10 1 0 -4.055659 -1.242688 0.000248 11 8 0 2.542496 0.000160 -1.245638 12 8 0 2.543353 -0.000193 1.245105 13 16 0 1.807363 0.000002 0.000078 14 6 0 0.647453 1.349517 0.000313 15 1 0 0.781004 2.018675 0.875826 16 1 0 0.781228 2.019021 -0.874715 17 6 0 0.647807 -1.349259 -0.000047 18 1 0 0.781423 -2.019162 0.874759 19 1 0 0.781433 -2.018180 -0.875715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277199 0.6758950 0.6000365 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 340.9623047752 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\endo_Initial product optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 -0.000072 0.000019 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101645019614 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 0.9971 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 -0.000020993 -0.000016304 -0.000027904 2 6 -0.000041146 0.000060237 0.000033256 3 6 0.000038225 0.000021901 0.000043966 4 6 0.000008713 -0.000058401 -0.000054958 5 6 -0.000014492 0.000036019 0.000035272 6 6 0.000040155 0.000008051 0.000016809 7 1 0.000001988 0.000007890 0.000006390 8 1 -0.000012421 -0.000000726 -0.000007201 9 1 0.000004754 -0.000002993 -0.000003498 10 1 -0.000013124 -0.000007020 -0.000002619 11 8 -0.000003524 -0.000032622 -0.000008332 12 8 0.000074914 0.000044811 -0.000112570 13 16 -0.000099040 -0.000143423 -0.000031042 14 6 0.000035572 0.000008428 -0.000084642 15 1 -0.000010978 -0.000026922 0.000026208 16 1 -0.000028362 -0.000016713 -0.000014119 17 6 0.000007189 0.000103163 0.000182460 18 1 0.000011395 -0.000000704 -0.000003254 19 1 0.000021174 0.000015329 0.000005777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182460 RMS 0.000048219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187223 RMS 0.000029306 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 21 22 23 24 25 26 27 28 29 30 DE= -8.14D-07 DEPred=-4.73D-07 R= 1.72D+00 Trust test= 1.72D+00 RLast= 6.94D-03 DXMaxT set to 1.08D+00 ITU= 0 1 1 1 1 1 1 1 0 1 1 0 -1 0 1 1 1 -1 0 -1 ITU= 1 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00187 0.00791 0.01664 0.01885 0.02015 Eigenvalues --- 0.02029 0.02121 0.02143 0.02181 0.02288 Eigenvalues --- 0.02894 0.03986 0.05171 0.06088 0.06735 Eigenvalues --- 0.07582 0.08368 0.10261 0.11490 0.11854 Eigenvalues --- 0.12446 0.15784 0.15993 0.16000 0.16093 Eigenvalues --- 0.18105 0.20064 0.21956 0.22711 0.23216 Eigenvalues --- 0.24036 0.29850 0.32622 0.33676 0.33692 Eigenvalues --- 0.33724 0.34055 0.35283 0.36646 0.39123 Eigenvalues --- 0.41110 0.41501 0.42184 0.45750 0.48294 Eigenvalues --- 0.53369 0.57281 0.63025 0.63233 0.86910 Eigenvalues --- 0.88252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.20118818D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28016 -0.26196 -0.07365 0.05415 0.00130 Iteration 1 RMS(Cart)= 0.00034282 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.00001 -0.00007 0.00000 -0.00007 2.65012 R2 2.63751 0.00002 0.00007 0.00002 0.00009 2.63760 R3 2.05869 0.00000 -0.00001 0.00002 0.00001 2.05870 R4 2.63258 0.00008 0.00005 0.00013 0.00018 2.63276 R5 2.05679 0.00001 -0.00001 0.00004 0.00003 2.05682 R6 2.68202 0.00001 -0.00003 -0.00004 -0.00006 2.68196 R7 2.81653 0.00010 0.00014 0.00003 0.00017 2.81670 R8 2.63258 0.00005 0.00005 0.00008 0.00014 2.63272 R9 2.81689 -0.00002 0.00000 -0.00007 -0.00007 2.81682 R10 2.65019 -0.00001 -0.00007 0.00001 -0.00006 2.65013 R11 2.05683 0.00000 0.00001 0.00000 0.00001 2.05683 R12 2.05873 -0.00001 -0.00002 -0.00002 -0.00003 2.05870 R13 2.73340 0.00003 -0.00003 -0.00003 -0.00006 2.73334 R14 2.73310 0.00012 0.00010 0.00004 0.00013 2.73324 R15 4.98747 0.00003 -0.00018 0.00000 -0.00017 4.98729 R16 3.36195 0.00019 0.00027 0.00024 0.00051 3.36246 R17 2.09762 -0.00003 0.00002 -0.00015 -0.00013 2.09749 R18 2.09735 0.00003 0.00018 -0.00001 0.00017 2.09752 R19 2.09743 0.00001 -0.00004 0.00002 -0.00002 2.09741 R20 2.09760 0.00000 -0.00015 0.00001 -0.00015 2.09745 A1 2.10256 0.00000 0.00002 0.00000 0.00002 2.10258 A2 2.08620 0.00001 0.00004 0.00004 0.00008 2.08628 A3 2.09442 -0.00001 -0.00006 -0.00003 -0.00010 2.09433 A4 2.08392 0.00000 0.00001 0.00000 0.00002 2.08394 A5 2.09761 0.00000 0.00003 -0.00002 0.00001 2.09762 A6 2.10165 0.00000 -0.00005 0.00002 -0.00003 2.10162 A7 2.09669 -0.00002 -0.00004 0.00000 -0.00004 2.09665 A8 2.17197 0.00001 0.00005 -0.00001 0.00004 2.17201 A9 2.01453 0.00001 0.00000 0.00000 0.00000 2.01453 A10 2.09673 -0.00001 0.00003 -0.00003 0.00001 2.09673 A11 2.01430 0.00003 0.00005 0.00009 0.00014 2.01444 A12 2.17216 -0.00003 -0.00008 -0.00006 -0.00014 2.17201 A13 2.08389 0.00001 0.00000 0.00003 0.00003 2.08391 A14 2.10173 -0.00001 -0.00005 -0.00003 -0.00008 2.10165 A15 2.09757 0.00000 0.00005 0.00000 0.00005 2.09762 A16 2.10259 0.00000 -0.00003 0.00000 -0.00003 2.10256 A17 2.09442 -0.00001 -0.00004 -0.00004 -0.00008 2.09434 A18 2.08618 0.00001 0.00007 0.00004 0.00011 2.08629 A19 0.68940 0.00002 0.00006 0.00004 0.00011 0.68950 A20 2.07458 -0.00001 0.00009 0.00001 0.00010 2.07468 A21 1.90845 0.00003 -0.00020 0.00014 -0.00007 1.90839 A22 1.90883 0.00001 0.00013 -0.00005 0.00008 1.90891 A23 2.01450 0.00001 -0.00008 -0.00007 -0.00015 2.01435 A24 1.94735 0.00000 -0.00007 0.00001 -0.00006 1.94729 A25 1.42008 0.00000 -0.00017 0.00017 0.00000 1.42008 A26 1.81697 -0.00002 0.00008 -0.00015 -0.00008 1.81689 A27 1.83723 -0.00002 -0.00004 -0.00005 -0.00009 1.83714 A28 1.94727 -0.00001 0.00008 -0.00006 0.00003 1.94730 A29 1.94701 0.00002 0.00011 0.00018 0.00029 1.94731 A30 1.95976 0.00001 -0.00009 -0.00007 -0.00015 1.95961 A31 1.95911 0.00001 0.00000 0.00001 0.00001 1.95913 A32 1.81683 -0.00001 -0.00006 -0.00002 -0.00008 1.81676 A33 3.76433 -0.00001 0.00000 -0.00014 -0.00014 3.76419 A34 3.23706 -0.00001 -0.00009 0.00001 -0.00008 3.23698 A35 2.10243 0.00000 0.00005 -0.00001 0.00004 2.10247 A36 2.19084 -0.00001 0.00017 0.00006 0.00023 2.19107 D1 0.00001 0.00000 -0.00014 0.00011 -0.00003 -0.00002 D2 -3.14152 0.00000 -0.00015 0.00003 -0.00012 3.14154 D3 -3.14155 0.00000 -0.00020 0.00012 -0.00009 3.14155 D4 0.00010 0.00000 -0.00021 0.00004 -0.00018 -0.00007 D5 -0.00007 0.00000 0.00029 -0.00017 0.00012 0.00005 D6 3.14134 0.00000 0.00030 0.00007 0.00037 -3.14148 D7 3.14149 0.00000 0.00035 -0.00017 0.00018 -3.14152 D8 -0.00029 0.00000 0.00036 0.00007 0.00042 0.00013 D9 0.00006 0.00000 -0.00022 0.00010 -0.00012 -0.00007 D10 -3.14144 0.00001 -0.00042 0.00012 -0.00030 3.14144 D11 3.14159 0.00000 -0.00021 0.00018 -0.00003 3.14156 D12 0.00009 0.00001 -0.00040 0.00020 -0.00021 -0.00011 D13 -0.00007 -0.00001 0.00044 -0.00025 0.00019 0.00013 D14 3.14138 0.00000 0.00019 0.00010 0.00029 -3.14152 D15 3.14144 -0.00001 0.00062 -0.00027 0.00035 -3.14139 D16 -0.00030 -0.00001 0.00037 0.00008 0.00045 0.00015 D17 2.59223 -0.00001 -0.00034 -0.00014 -0.00048 2.59176 D18 -1.01195 -0.00001 -0.00019 -0.00020 -0.00039 -1.01234 D19 -0.54927 0.00000 -0.00052 -0.00012 -0.00064 -0.54991 D20 2.12973 0.00000 -0.00038 -0.00017 -0.00056 2.12917 D21 0.00001 0.00001 -0.00030 0.00019 -0.00010 -0.00010 D22 3.14156 0.00000 -0.00018 0.00013 -0.00005 3.14151 D23 -3.14143 0.00000 -0.00002 -0.00019 -0.00021 3.14155 D24 0.00013 0.00000 0.00010 -0.00026 -0.00016 -0.00003 D25 0.00017 -0.00002 -0.00012 -0.00004 -0.00016 0.00001 D26 2.13027 -0.00002 -0.00020 -0.00018 -0.00039 2.12988 D27 -2.12901 -0.00003 -0.00015 -0.00013 -0.00028 -2.12929 D28 -3.14158 -0.00001 -0.00038 0.00033 -0.00006 3.14155 D29 -1.01148 -0.00001 -0.00047 0.00018 -0.00029 -1.01176 D30 1.01243 -0.00002 -0.00042 0.00024 -0.00018 1.01225 D31 0.00006 0.00000 -0.00006 0.00001 -0.00005 0.00001 D32 -3.14135 -0.00001 -0.00007 -0.00023 -0.00030 3.14154 D33 -3.14149 0.00000 -0.00018 0.00008 -0.00010 3.14159 D34 0.00028 0.00000 -0.00019 -0.00016 -0.00035 -0.00007 D35 2.20783 -0.00001 0.00011 -0.00005 0.00006 2.20789 D36 -1.86762 0.00004 0.00002 0.00010 0.00012 -1.86750 D37 1.34536 -0.00001 0.00023 0.00014 0.00036 1.34572 D38 -3.02065 0.00000 0.00019 0.00029 0.00047 -3.02018 D39 -1.99166 -0.00001 -0.00018 -0.00003 -0.00021 -1.99187 D40 2.16952 0.00000 -0.00020 0.00011 -0.00009 2.16943 D41 0.12965 0.00000 -0.00007 0.00017 0.00010 0.12975 D42 1.99223 -0.00004 -0.00023 -0.00011 -0.00034 1.99188 D43 -0.12977 -0.00002 -0.00025 0.00002 -0.00023 -0.13000 D44 -2.16964 -0.00002 -0.00013 0.00009 -0.00004 -2.16968 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001144 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.074115D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(12,14) 2.6393 -DE/DX = 0.0 ! ! R16 R(13,17) 1.7791 -DE/DX = 0.0002 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1843 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1314 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4445 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.4241 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1337 -DE/DX = 0.0 ! ! A11 A(3,4,17) 115.4109 -DE/DX = 0.0 ! ! A12 A(5,4,17) 124.4553 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3978 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4205 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0015 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5291 -DE/DX = 0.0 ! ! A19 A(13,12,14) 39.4995 -DE/DX = 0.0 ! ! A20 A(11,13,12) 118.8647 -DE/DX = 0.0 ! ! A21 A(11,13,17) 109.3462 -DE/DX = 0.0 ! ! A22 A(12,13,17) 109.3681 -DE/DX = 0.0 ! ! A23 A(3,14,12) 115.4225 -DE/DX = 0.0 ! ! A24 A(3,14,16) 111.5751 -DE/DX = 0.0 ! ! A25 A(12,14,15) 81.3647 -DE/DX = 0.0 ! ! A26 A(15,14,16) 104.105 -DE/DX = 0.0 ! ! A27 A(4,17,13) 105.2657 -DE/DX = 0.0 ! ! A28 A(4,17,18) 111.5704 -DE/DX = 0.0 ! ! A29 A(4,17,19) 111.5556 -DE/DX = 0.0 ! ! A30 A(13,17,18) 112.2859 -DE/DX = 0.0 ! ! A31 A(13,17,19) 112.249 -DE/DX = 0.0 ! ! A32 A(18,17,19) 104.097 -DE/DX = 0.0 ! ! A33 L(3,14,15,16,-1) 215.68 -DE/DX = 0.0 ! ! A34 L(12,14,16,15,-1) 185.4697 -DE/DX = 0.0 ! ! A35 L(3,14,15,16,-2) 120.4604 -DE/DX = 0.0 ! ! A36 L(12,14,16,15,-2) 125.526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0039 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0027 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.004 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0145 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0061 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0166 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0086 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0053 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0038 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -180.0121 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0087 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -0.0171 -DE/DX = 0.0 ! ! D17 D(2,3,14,12) 148.5241 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -57.9807 -DE/DX = 0.0 ! ! D19 D(4,3,14,12) -31.4707 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 122.0245 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9982 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 180.0096 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) 0.0074 -DE/DX = 0.0 ! ! D25 D(3,4,17,13) 0.0095 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 122.0554 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -121.983 -DE/DX = 0.0 ! ! D28 D(5,4,17,13) 180.0007 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -57.9534 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 58.0082 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0034 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 180.0139 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0161 -DE/DX = 0.0 ! ! D35 D(14,12,13,11) 126.4994 -DE/DX = 0.0 ! ! D36 D(14,12,13,17) -107.0068 -DE/DX = 0.0 ! ! D37 D(13,12,14,3) 77.0833 -DE/DX = 0.0 ! ! D38 D(13,12,14,15) -173.0707 -DE/DX = 0.0 ! ! D39 D(11,13,17,4) -114.114 -DE/DX = 0.0 ! ! D40 D(11,13,17,18) 124.3045 -DE/DX = 0.0 ! ! D41 D(11,13,17,19) 7.4284 -DE/DX = 0.0 ! ! D42 D(12,13,17,4) 114.1463 -DE/DX = 0.0 ! ! D43 D(12,13,17,18) -7.4352 -DE/DX = 0.0 ! ! D44 D(12,13,17,19) -124.3113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.493281 9.893178 0.980803 2 6 0 -8.481537 8.992103 -0.093773 3 6 0 -7.396330 8.133479 -0.254447 4 6 0 -6.314380 8.173289 0.663221 5 6 0 -6.333283 9.071181 1.728195 6 6 0 -7.429242 9.932365 1.883181 7 1 0 -9.340871 10.565563 1.108499 8 1 0 -9.313725 8.965512 -0.794758 9 1 0 -5.506062 9.105661 2.434726 10 1 0 -7.446139 10.635542 2.715119 11 8 0 -5.939821 4.938638 -0.735799 12 8 0 -4.800671 6.641600 -2.152155 13 16 0 -5.707133 6.326562 -1.070096 14 6 0 -7.267250 7.134418 -1.352916 15 1 0 -7.315982 7.617112 -2.351296 16 1 0 -8.116294 6.419632 -1.356340 17 6 0 -5.209928 7.209612 0.392123 18 1 0 -4.238164 7.729334 0.259943 19 1 0 -5.039028 6.532039 1.254559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413645 1.393099 0.000000 4 C 2.794009 2.437225 1.419265 0.000000 5 C 2.428965 2.817945 2.437257 1.393104 0.000000 6 C 1.395708 2.428943 2.794016 2.413622 1.402421 7 H 1.089411 2.158631 3.399102 3.883413 3.415082 8 H 2.164788 1.088404 2.158846 3.427737 3.906340 9 H 3.414316 3.906361 3.427813 2.158918 1.088425 10 H 2.157653 3.415087 3.883442 3.399096 2.158633 11 O 5.832182 4.827328 3.544027 3.544082 4.827421 12 O 5.832971 4.828102 3.544636 3.544534 4.827926 13 S 4.968859 3.969337 2.604539 2.604522 3.969311 14 C 3.815777 2.551652 1.490443 2.460086 3.757205 15 H 4.203498 2.888864 2.160988 3.224880 4.440976 16 H 4.203555 2.888786 2.160970 3.225032 4.441193 17 C 4.281177 3.757232 2.460068 1.490631 2.551951 18 H 4.827824 4.441387 3.225204 2.161112 2.888917 19 H 4.827428 4.440808 3.224683 2.160996 2.889060 6 7 8 9 10 6 C 0.000000 7 H 2.157637 0.000000 8 H 3.414299 2.486622 0.000000 9 H 2.164778 4.312302 4.994747 0.000000 10 H 1.089433 2.485183 4.312321 2.486575 0.000000 11 O 5.832216 6.828680 5.253800 5.253994 6.828803 12 O 5.832877 6.829551 5.254592 5.254393 6.829380 13 S 4.968835 5.993285 4.477429 4.477454 5.993272 14 C 4.281014 4.704384 2.802232 4.618854 5.370176 15 H 4.827424 4.976317 2.869141 5.328940 5.898850 16 H 4.827611 4.976320 2.868923 5.329188 5.899134 17 C 3.816018 5.370316 4.618768 2.802664 4.704673 18 H 4.203716 5.899311 5.329338 2.869063 4.976449 19 H 4.203630 5.898856 5.328650 2.869572 4.976561 11 12 13 14 15 11 O 0.000000 12 O 2.490743 0.000000 13 S 1.446454 1.446296 0.000000 14 C 2.639005 2.639254 1.779490 0.000000 15 H 3.417290 2.705193 2.428043 1.110014 0.000000 16 H 2.704709 3.417009 2.427892 1.109868 1.750542 17 C 2.638612 2.638840 1.779065 2.698776 3.482509 18 H 3.416887 2.705142 2.427888 3.482901 4.037837 19 H 2.704048 3.416798 2.427468 3.482349 4.400465 16 17 18 19 16 H 0.000000 17 C 3.482550 0.000000 18 H 4.400862 1.109914 0.000000 19 H 4.037201 1.110002 1.750474 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 -3.112256 0.697790 -0.000068 2 6 0 -1.903508 1.408927 -0.000037 3 6 0 -0.698640 0.709629 0.000084 4 6 0 -0.698620 -0.709636 0.000105 5 6 0 -1.903444 -1.409019 0.000084 6 6 0 -3.112213 -0.697918 0.000034 7 1 0 -4.055714 1.242495 -0.000207 8 1 0 -1.908923 2.497317 -0.000053 9 1 0 -1.908876 -2.497430 0.000072 10 1 0 -4.055659 -1.242688 0.000248 11 8 0 2.542496 0.000160 -1.245638 12 8 0 2.543353 -0.000193 1.245105 13 16 0 1.807363 0.000002 0.000078 14 6 0 0.647453 1.349517 0.000313 15 1 0 0.781004 2.018675 0.875826 16 1 0 0.781228 2.019021 -0.874715 17 6 0 0.647807 -1.349259 -0.000047 18 1 0 0.781423 -2.019162 0.874759 19 1 0 0.781433 -2.018180 -0.875715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277199 0.6758950 0.6000365 ********************************************************************** 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 -- -1.17800 -1.11938 -1.04471 -1.03178 -0.99819 Alpha occ. eigenvalues -- -0.91465 -0.89284 -0.79310 -0.76061 -0.72275 Alpha occ. eigenvalues -- -0.64535 -0.59845 -0.59577 -0.59534 -0.55561 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52355 -0.52250 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43303 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37288 -0.36103 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02416 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10712 0.12247 0.13361 0.13879 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32232 0.32741 Alpha virt. eigenvalues -- 0.32970 0.34545 0.36214 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17800 -1.11938 -1.04471 -1.03178 -0.99819 1 1 C 1S 0.03567 0.31600 0.00145 0.35824 0.15492 2 1PX 0.02233 0.11103 0.00017 0.02775 0.07833 3 1PY -0.00805 -0.06032 -0.00030 -0.07522 0.11338 4 1PZ 0.00000 0.00001 0.00056 0.00001 0.00000 5 2 C 1S 0.06678 0.33438 0.00069 0.13758 0.38404 6 1PX 0.03217 0.01611 -0.00054 -0.14981 0.05680 7 1PY -0.02939 -0.13000 -0.00024 -0.04887 -0.00718 8 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00001 9 3 C 1S 0.19732 0.37301 -0.00072 -0.23066 0.28945 10 1PX 0.06150 -0.09870 -0.00078 -0.17685 -0.02743 11 1PY -0.04082 -0.06809 0.00015 0.04597 0.20385 12 1PZ 0.00001 -0.00001 0.01281 -0.00007 0.00001 13 4 C 1S 0.19732 0.37295 -0.00073 -0.23052 -0.28952 14 1PX 0.06152 -0.09872 -0.00078 -0.17686 0.02738 15 1PY 0.04082 0.06813 -0.00015 -0.04608 0.20380 16 1PZ -0.00001 -0.00001 0.01282 -0.00004 0.00002 17 5 C 1S 0.06676 0.33433 0.00068 0.13774 -0.38403 18 1PX 0.03217 0.01608 -0.00054 -0.14977 -0.05681 19 1PY 0.02940 0.13000 0.00024 0.04887 -0.00720 20 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 21 6 C 1S 0.03567 0.31600 0.00145 0.35830 -0.15490 22 1PX 0.02233 0.11102 0.00017 0.02777 -0.07834 23 1PY 0.00805 0.06033 0.00030 0.07518 0.11338 24 1PZ 0.00000 0.00000 0.00056 0.00000 -0.00001 25 7 H 1S 0.00703 0.08879 0.00052 0.13347 0.06548 26 8 H 1S 0.01992 0.09572 0.00019 0.03823 0.17243 27 9 H 1S 0.01992 0.09569 0.00019 0.03831 -0.17241 28 10 H 1S 0.00703 0.08879 0.00052 0.13348 -0.06547 29 11 O 1S 0.32631 -0.17511 -0.58638 0.25227 0.00014 30 1PX -0.12026 0.03545 0.13605 -0.01127 0.00000 31 1PY -0.00004 0.00002 0.00002 -0.00001 0.02790 32 1PZ 0.20515 -0.09346 -0.15650 0.10027 0.00005 33 12 O 1S 0.32674 -0.17565 0.58797 0.24776 0.00011 34 1PX -0.12051 0.03566 -0.13614 -0.01031 0.00000 35 1PY 0.00002 -0.00001 0.00003 0.00002 0.02790 36 1PZ -0.20521 0.09359 -0.15690 -0.09908 -0.00004 37 13 S 1S 0.62022 -0.17517 -0.00012 0.05215 0.00001 38 1PX 0.05314 -0.13036 0.00110 0.25451 0.00011 39 1PY -0.00007 0.00002 -0.00006 0.00002 0.12061 40 1PZ 0.00013 -0.00019 0.45513 -0.00180 0.00001 41 1D 0 0.04018 -0.02981 0.00012 0.04992 0.00003 42 1D+1 0.00008 -0.00007 0.09998 -0.00036 -0.00001 43 1D-1 -0.00001 0.00001 0.00000 -0.00001 0.00000 44 1D+2 0.01767 -0.00610 0.00008 0.01161 0.00001 45 1D-2 0.00002 0.00000 -0.00002 -0.00001 -0.01983 46 14 C 1S 0.24858 0.08747 -0.00116 -0.28034 0.30506 47 1PX 0.03782 -0.09863 0.00019 0.07439 -0.07721 48 1PY -0.10564 -0.02278 0.00029 0.06471 0.02097 49 1PZ -0.00001 -0.00002 0.05006 -0.00019 -0.00001 50 15 H 1S 0.08548 0.02942 0.02066 -0.09927 0.13852 51 16 H 1S 0.08549 0.02943 -0.02147 -0.09910 0.13854 52 17 C 1S 0.24874 0.08737 -0.00118 -0.28028 -0.30517 53 1PX 0.03789 -0.09862 0.00019 0.07436 0.07719 54 1PY 0.10568 0.02275 -0.00030 -0.06469 0.02097 55 1PZ 0.00001 -0.00002 0.05011 -0.00020 0.00001 56 18 H 1S 0.08553 0.02937 0.02065 -0.09924 -0.13859 57 19 H 1S 0.08555 0.02939 -0.02151 -0.09908 -0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91465 -0.89284 -0.79310 -0.76061 -0.72275 1 1 C 1S 0.24143 0.32253 -0.09276 -0.28164 -0.06358 2 1PX 0.06907 -0.14491 0.11901 0.05309 0.14106 3 1PY 0.16966 -0.12268 0.19268 -0.18939 0.07431 4 1PZ -0.00001 0.00000 -0.00001 0.00002 0.00000 5 2 C 1S 0.29553 -0.16102 0.30735 0.07721 0.08778 6 1PX -0.13214 -0.17515 -0.02054 0.32335 -0.06193 7 1PY -0.00995 0.02235 0.18926 -0.00593 -0.02927 8 1PZ -0.00001 -0.00001 0.00000 0.00002 -0.00001 9 3 C 1S -0.05281 -0.22482 -0.20010 0.24562 -0.06340 10 1PX -0.17178 0.19167 -0.07530 -0.09798 -0.11083 11 1PY -0.03508 0.05679 0.31941 0.15734 -0.09860 12 1PZ -0.00003 0.00002 -0.00001 -0.00002 -0.00002 13 4 C 1S 0.05232 -0.22506 -0.20026 -0.24554 -0.06335 14 1PX 0.17203 0.19135 -0.07526 0.09786 -0.11091 15 1PY -0.03514 -0.05662 -0.31931 0.15759 0.09856 16 1PZ -0.00003 0.00000 -0.00001 -0.00002 0.00001 17 5 C 1S -0.29578 -0.16055 0.30734 -0.07733 0.08782 18 1PX 0.13179 -0.17547 -0.02073 -0.32334 -0.06182 19 1PY -0.00997 -0.02235 -0.18925 -0.00579 0.02927 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S -0.24080 0.32300 -0.09259 0.28163 -0.06368 22 1PX -0.06930 -0.14481 0.11900 -0.05306 0.14109 23 1PY 0.16988 0.12234 -0.19279 -0.18931 -0.07423 24 1PZ -0.00002 0.00000 0.00001 0.00003 0.00000 25 7 H 1S 0.12185 0.18144 -0.04465 -0.21192 -0.08170 26 8 H 1S 0.12760 -0.05776 0.25068 0.02957 0.02035 27 9 H 1S -0.12770 -0.05755 0.25067 -0.02972 0.02037 28 10 H 1S -0.12152 0.18168 -0.04453 0.21187 -0.08178 29 11 O 1S -0.00029 -0.22345 -0.05103 -0.00005 -0.38914 30 1PX -0.00003 -0.03442 -0.00711 -0.00001 -0.13469 31 1PY -0.05633 0.00004 -0.00004 -0.08296 0.00000 32 1PZ -0.00006 -0.03053 0.00386 0.00000 0.16287 33 12 O 1S -0.00026 -0.22321 -0.05101 -0.00003 -0.38917 34 1PX -0.00003 -0.03445 -0.00712 0.00000 -0.13490 35 1PY -0.05633 0.00004 -0.00004 -0.08298 0.00005 36 1PZ 0.00004 0.03050 -0.00386 -0.00002 -0.16284 37 13 S 1S 0.00010 0.12752 0.02478 0.00001 0.39196 38 1PX -0.00024 -0.20994 -0.00852 0.00000 -0.12895 39 1PY -0.20765 0.00015 -0.00010 -0.21010 0.00004 40 1PZ -0.00002 0.00014 0.00001 -0.00003 0.00007 41 1D 0 -0.00005 -0.04122 -0.00725 -0.00001 -0.01807 42 1D+1 0.00001 0.00000 0.00000 0.00001 -0.00001 43 1D-1 0.00000 0.00001 0.00000 0.00000 0.00001 44 1D+2 -0.00003 -0.02026 -0.01691 0.00000 -0.00975 45 1D-2 0.03249 -0.00002 0.00001 0.02236 0.00001 46 14 C 1S -0.38405 0.24499 0.16186 -0.17565 -0.14970 47 1PX -0.02037 0.09925 0.06429 -0.20998 0.18819 48 1PY -0.02812 -0.01702 0.16497 -0.04849 -0.22162 49 1PZ 0.00000 0.00002 0.00001 -0.00002 0.00000 50 15 H 1S -0.17957 0.10687 0.13429 -0.11082 -0.13504 51 16 H 1S -0.17960 0.10687 0.13433 -0.11085 -0.13508 52 17 C 1S 0.38443 0.24426 0.16194 0.17540 -0.14982 53 1PX 0.02059 0.09927 0.06448 0.21000 0.18820 54 1PY -0.02813 0.01713 -0.16497 -0.04831 0.22187 55 1PZ -0.00003 0.00000 -0.00002 -0.00006 0.00003 56 18 H 1S 0.17976 0.10652 0.13440 0.11064 -0.13526 57 19 H 1S 0.17976 0.10651 0.13432 0.11066 -0.13517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59845 -0.59577 -0.59534 -0.55561 1 1 C 1S -0.02047 -0.19510 -0.00017 0.00050 -0.05048 2 1PX 0.23820 0.16077 -0.00157 -0.31842 -0.12789 3 1PY -0.24113 -0.10128 -0.00092 -0.15406 0.00215 4 1PZ 0.00002 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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 31 32 33 34 35 31 1PY 1.83958 32 1PZ 0.00000 1.47971 33 12 O 1S 0.00000 0.00000 1.87839 34 1PX 0.00000 0.00000 0.00000 1.72624 35 1PY 0.00000 0.00000 0.00000 0.00000 1.83950 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 36 37 38 39 40 36 1PZ 1.48007 37 13 S 1S 0.00000 1.21550 38 1PX 0.00000 0.00000 0.65767 39 1PY 0.00000 0.00000 0.00000 0.67436 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.63874 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 0.12833 42 1D+1 0.00000 0.09426 43 1D-1 0.00000 0.00000 0.05866 44 1D+2 0.00000 0.00000 0.00000 0.01416 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.07361 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 1.14666 47 1PX 0.00000 1.15820 48 1PY 0.00000 0.00000 1.23323 49 1PZ 0.00000 0.00000 0.00000 1.25912 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.77286 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 0.77286 52 17 C 1S 0.00000 1.14667 53 1PX 0.00000 0.00000 1.15820 54 1PY 0.00000 0.00000 0.00000 1.23327 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.25919 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 0.77283 57 19 H 1S 0.00000 0.77279 Gross orbital populations: 1 1 1 C 1S 1.10574 2 1PX 1.03959 3 1PY 0.99563 4 1PZ 0.99623 5 2 C 1S 1.10634 6 1PX 0.97274 7 1PY 1.07363 8 1PZ 1.01698 9 3 C 1S 1.08284 10 1PX 0.92102 11 1PY 0.94869 12 1PZ 1.00439 13 4 C 1S 1.08286 14 1PX 0.92093 15 1PY 0.94869 16 1PZ 1.00445 17 5 C 1S 1.10634 18 1PX 0.97273 19 1PY 1.07363 20 1PZ 1.01699 21 6 C 1S 1.10574 22 1PX 1.03958 23 1PY 0.99564 24 1PZ 0.99625 25 7 H 1S 0.84885 26 8 H 1S 0.84247 27 9 H 1S 0.84247 28 10 H 1S 0.84885 29 11 O 1S 1.87845 30 1PX 1.72662 31 1PY 1.83958 32 1PZ 1.47971 33 12 O 1S 1.87839 34 1PX 1.72624 35 1PY 1.83950 36 1PZ 1.48007 37 13 S 1S 1.21550 38 1PX 0.65767 39 1PY 0.67436 40 1PZ 0.63874 41 1D 0 0.12833 42 1D+1 0.09426 43 1D-1 0.05866 44 1D+2 0.01416 45 1D-2 0.07361 46 14 C 1S 1.14666 47 1PX 1.15820 48 1PY 1.23323 49 1PZ 1.25912 50 15 H 1S 0.77286 51 16 H 1S 0.77286 52 17 C 1S 1.14667 53 1PX 1.15820 54 1PY 1.23327 55 1PZ 1.25919 56 18 H 1S 0.77283 57 19 H 1S 0.77279 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137194 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169677 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956949 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956937 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169678 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137212 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 0.848854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842470 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842466 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848851 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.924363 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924197 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 3.555281 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797202 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772860 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797323 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772829 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 0.772794 Mulliken charges: 1 1 C -0.137194 2 C -0.169677 3 C 0.043051 4 C 0.043063 5 C -0.169678 6 C -0.137212 7 H 0.151146 8 H 0.157530 9 H 0.157534 10 H 0.151149 11 O -0.924363 12 O -0.924197 13 S 2.444719 14 C -0.797202 15 H 0.227137 16 H 0.227140 17 C -0.797323 18 H 0.227171 19 H 0.227206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013952 2 C -0.012147 3 C 0.043051 4 C 0.043063 5 C -0.012144 6 C 0.013937 11 O -0.924363 12 O -0.924197 13 S 2.444719 14 C -0.342925 17 C -0.342946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5834 Y= -0.0009 Z= 0.0031 Tot= 5.5834 N-N= 3.409623047752D+02 E-N=-6.097654655745D+02 KE=-3.445681345994D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178000 -1.008091 2 O -1.119376 -1.081521 3 O -1.044709 -0.846577 4 O -1.031781 -0.985978 5 O -0.998193 -1.003196 6 O -0.914651 -0.917613 7 O -0.892838 -0.861538 8 O -0.793104 -0.778415 9 O -0.760610 -0.732024 10 O -0.722753 -0.650953 11 O -0.645349 -0.624179 12 O -0.598450 -0.585341 13 O -0.595771 -0.562625 14 O -0.595342 -0.506909 15 O -0.555611 -0.499105 16 O -0.548587 -0.543589 17 O -0.539024 -0.473648 18 O -0.534125 -0.487082 19 O -0.523547 -0.436754 20 O -0.522502 -0.393905 21 O -0.480359 -0.458373 22 O -0.476079 -0.442094 23 O -0.459293 -0.434134 24 O -0.433028 -0.302706 25 O -0.428154 -0.264096 26 O -0.421119 -0.258114 27 O -0.406549 -0.303763 28 O -0.372876 -0.395690 29 O -0.361030 -0.390393 30 V -0.007556 -0.287258 31 V -0.007478 -0.285222 32 V 0.024161 -0.191548 33 V 0.076909 -0.243507 34 V 0.096669 -0.192308 35 V 0.107121 -0.158127 36 V 0.122469 -0.171807 37 V 0.133606 -0.124059 38 V 0.138785 -0.114734 39 V 0.145566 -0.223741 40 V 0.159390 -0.193392 41 V 0.162827 -0.175397 42 V 0.164764 -0.183685 43 V 0.169613 -0.270391 44 V 0.172260 -0.200711 45 V 0.177268 -0.211977 46 V 0.187921 -0.248197 47 V 0.197842 -0.259597 48 V 0.204106 -0.266040 49 V 0.206686 -0.257919 50 V 0.209455 -0.234425 51 V 0.211507 -0.228984 52 V 0.214940 -0.200660 53 V 0.322320 -0.117592 54 V 0.327405 -0.116751 55 V 0.329700 -0.111706 56 V 0.345451 -0.076461 57 V 0.362143 -0.039393 Total kinetic energy from orbitals=-3.445681345994D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8O2S1|JR3915|24-Jan-20 18|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-8.4932814074,9.89317791 31,0.9808028677|C,-8.4815369126,8.9921034015,-0.0937728681|C,-7.396329 7615,8.1334794125,-0.2544466455|C,-6.3143803869,8.1732888817,0.6632207 541|C,-6.333282699,9.0711808587,1.7281950885|C,-7.4292421147,9.9323650 03,1.8831813439|H,-9.3408708578,10.5655632755,1.1084991648|H,-9.313724 5488,8.9655119395,-0.7947577448|H,-5.5060619678,9.1056609519,2.4347259 812|H,-7.4461385746,10.6355422695,2.7151193445|O,-5.9398206681,4.93863 83313,-0.7357994343|O,-4.8006713407,6.6416001151,-2.1521545938|S,-5.70 71326672,6.3265617974,-1.0700956578|C,-7.2672500117,7.134417889,-1.352 9162829|H,-7.3159818782,7.617111863,-2.3512963607|H,-8.1162943924,6.41 96320448,-1.3563396927|C,-5.2099283862,7.2096116134,0.3921234532|H,-4. 2381637095,7.7293337921,0.2599426391|H,-5.0390282349,6.532039207,1.254 5585035||Version=EM64W-G09RevD.01|State=1-A|HF=-0.101645|RMSD=8.499e-0 09|RMSF=4.822e-005|Dipole=-1.0056523,1.6021761,1.1167114|PG=C01 [X(C8H 8O2S1)]||@ YOU CAN WIPE THE SLATE CLEAN, BUT YOU'LL STILL HAVE TO EAT A LITTLE CHALK DUST. Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:14:46 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\endo_Initial product optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.4932814074,9.8931779131,0.9808028677 C,0,-8.4815369126,8.9921034015,-0.0937728681 C,0,-7.3963297615,8.1334794125,-0.2544466455 C,0,-6.3143803869,8.1732888817,0.6632207541 C,0,-6.333282699,9.0711808587,1.7281950885 C,0,-7.4292421147,9.932365003,1.8831813439 H,0,-9.3408708578,10.5655632755,1.1084991648 H,0,-9.3137245488,8.9655119395,-0.7947577448 H,0,-5.5060619678,9.1056609519,2.4347259812 H,0,-7.4461385746,10.6355422695,2.7151193445 O,0,-5.9398206681,4.9386383313,-0.7357994343 O,0,-4.8006713407,6.6416001151,-2.1521545938 S,0,-5.7071326672,6.3265617974,-1.0700956578 C,0,-7.2672500117,7.134417889,-1.3529162829 H,0,-7.3159818782,7.617111863,-2.3512963607 H,0,-8.1162943924,6.4196320448,-1.3563396927 C,0,-5.2099283862,7.2096116134,0.3921234532 H,0,-4.2381637095,7.7293337921,0.2599426391 H,0,-5.0390282349,6.532039207,1.2545585035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3957 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4193 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3931 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4024 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.4465 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.4463 calculate D2E/DX2 analytically ! ! R15 R(12,14) 2.6393 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.7791 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1099 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.11 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4676 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.5307 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0017 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.4 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1843 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.4157 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1314 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 124.4445 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.4241 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1337 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 115.4109 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 124.4553 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3978 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 120.4205 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 120.1817 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4694 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0015 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 119.5291 calculate D2E/DX2 analytically ! ! A19 A(13,12,14) 39.4995 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 118.8647 calculate D2E/DX2 analytically ! ! A21 A(11,13,17) 109.3462 calculate D2E/DX2 analytically ! ! A22 A(12,13,17) 109.3681 calculate D2E/DX2 analytically ! ! A23 A(3,14,12) 115.4225 calculate D2E/DX2 analytically ! ! A24 A(3,14,16) 111.5751 calculate D2E/DX2 analytically ! ! A25 A(12,14,15) 81.3647 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 104.105 calculate D2E/DX2 analytically ! ! A27 A(4,17,13) 105.2657 calculate D2E/DX2 analytically ! ! A28 A(4,17,18) 111.5704 calculate D2E/DX2 analytically ! ! A29 A(4,17,19) 111.5556 calculate D2E/DX2 analytically ! ! A30 A(13,17,18) 112.2859 calculate D2E/DX2 analytically ! ! A31 A(13,17,19) 112.249 calculate D2E/DX2 analytically ! ! A32 A(18,17,19) 104.097 calculate D2E/DX2 analytically ! ! A33 L(3,14,15,16,-1) 215.68 calculate D2E/DX2 analytically ! ! A34 L(12,14,16,15,-1) 185.4697 calculate D2E/DX2 analytically ! ! A35 L(3,14,15,16,-2) 120.4604 calculate D2E/DX2 analytically ! ! A36 L(12,14,16,15,-2) 125.526 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0006 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9961 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9973 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.004 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9855 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9939 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0166 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0032 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) -179.9914 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9999 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) 0.0053 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0038 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 179.9879 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9913 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,17) -0.0171 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,12) 148.5241 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -57.9807 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,12) -31.4707 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 122.0245 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0004 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.9982 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -179.9904 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,9) 0.0074 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,13) 0.0095 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,18) 122.0554 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) -121.983 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,13) -179.9993 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,18) -57.9534 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) 58.0082 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.0034 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -179.9861 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.9944 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0161 calculate D2E/DX2 analytically ! ! D35 D(14,12,13,11) 126.4994 calculate D2E/DX2 analytically ! ! D36 D(14,12,13,17) -107.0068 calculate D2E/DX2 analytically ! ! D37 D(13,12,14,3) 77.0833 calculate D2E/DX2 analytically ! ! D38 D(13,12,14,15) -173.0707 calculate D2E/DX2 analytically ! ! D39 D(11,13,17,4) -114.114 calculate D2E/DX2 analytically ! ! D40 D(11,13,17,18) 124.3045 calculate D2E/DX2 analytically ! ! D41 D(11,13,17,19) 7.4284 calculate D2E/DX2 analytically ! ! D42 D(12,13,17,4) 114.1463 calculate D2E/DX2 analytically ! ! D43 D(12,13,17,18) -7.4352 calculate D2E/DX2 analytically ! ! D44 D(12,13,17,19) -124.3113 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 -8.493281 9.893178 0.980803 2 6 0 -8.481537 8.992103 -0.093773 3 6 0 -7.396330 8.133479 -0.254447 4 6 0 -6.314380 8.173289 0.663221 5 6 0 -6.333283 9.071181 1.728195 6 6 0 -7.429242 9.932365 1.883181 7 1 0 -9.340871 10.565563 1.108499 8 1 0 -9.313725 8.965512 -0.794758 9 1 0 -5.506062 9.105661 2.434726 10 1 0 -7.446139 10.635542 2.715119 11 8 0 -5.939821 4.938638 -0.735799 12 8 0 -4.800671 6.641600 -2.152155 13 16 0 -5.707133 6.326562 -1.070096 14 6 0 -7.267250 7.134418 -1.352916 15 1 0 -7.315982 7.617112 -2.351296 16 1 0 -8.116294 6.419632 -1.356340 17 6 0 -5.209928 7.209612 0.392123 18 1 0 -4.238164 7.729334 0.259943 19 1 0 -5.039028 6.532039 1.254559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402422 0.000000 3 C 2.413645 1.393099 0.000000 4 C 2.794009 2.437225 1.419265 0.000000 5 C 2.428965 2.817945 2.437257 1.393104 0.000000 6 C 1.395708 2.428943 2.794016 2.413622 1.402421 7 H 1.089411 2.158631 3.399102 3.883413 3.415082 8 H 2.164788 1.088404 2.158846 3.427737 3.906340 9 H 3.414316 3.906361 3.427813 2.158918 1.088425 10 H 2.157653 3.415087 3.883442 3.399096 2.158633 11 O 5.832182 4.827328 3.544027 3.544082 4.827421 12 O 5.832971 4.828102 3.544636 3.544534 4.827926 13 S 4.968859 3.969337 2.604539 2.604522 3.969311 14 C 3.815777 2.551652 1.490443 2.460086 3.757205 15 H 4.203498 2.888864 2.160988 3.224880 4.440976 16 H 4.203555 2.888786 2.160970 3.225032 4.441193 17 C 4.281177 3.757232 2.460068 1.490631 2.551951 18 H 4.827824 4.441387 3.225204 2.161112 2.888917 19 H 4.827428 4.440808 3.224683 2.160996 2.889060 6 7 8 9 10 6 C 0.000000 7 H 2.157637 0.000000 8 H 3.414299 2.486622 0.000000 9 H 2.164778 4.312302 4.994747 0.000000 10 H 1.089433 2.485183 4.312321 2.486575 0.000000 11 O 5.832216 6.828680 5.253800 5.253994 6.828803 12 O 5.832877 6.829551 5.254592 5.254393 6.829380 13 S 4.968835 5.993285 4.477429 4.477454 5.993272 14 C 4.281014 4.704384 2.802232 4.618854 5.370176 15 H 4.827424 4.976317 2.869141 5.328940 5.898850 16 H 4.827611 4.976320 2.868923 5.329188 5.899134 17 C 3.816018 5.370316 4.618768 2.802664 4.704673 18 H 4.203716 5.899311 5.329338 2.869063 4.976449 19 H 4.203630 5.898856 5.328650 2.869572 4.976561 11 12 13 14 15 11 O 0.000000 12 O 2.490743 0.000000 13 S 1.446454 1.446296 0.000000 14 C 2.639005 2.639254 1.779490 0.000000 15 H 3.417290 2.705193 2.428043 1.110014 0.000000 16 H 2.704709 3.417009 2.427892 1.109868 1.750542 17 C 2.638612 2.638840 1.779065 2.698776 3.482509 18 H 3.416887 2.705142 2.427888 3.482901 4.037837 19 H 2.704048 3.416798 2.427468 3.482349 4.400465 16 17 18 19 16 H 0.000000 17 C 3.482550 0.000000 18 H 4.400862 1.109914 0.000000 19 H 4.037201 1.110002 1.750474 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 -3.112256 0.697790 -0.000068 2 6 0 -1.903508 1.408927 -0.000037 3 6 0 -0.698640 0.709629 0.000084 4 6 0 -0.698620 -0.709636 0.000105 5 6 0 -1.903444 -1.409019 0.000084 6 6 0 -3.112213 -0.697918 0.000034 7 1 0 -4.055714 1.242495 -0.000207 8 1 0 -1.908923 2.497317 -0.000053 9 1 0 -1.908876 -2.497430 0.000072 10 1 0 -4.055659 -1.242688 0.000248 11 8 0 2.542496 0.000160 -1.245638 12 8 0 2.543353 -0.000193 1.245105 13 16 0 1.807363 0.000002 0.000078 14 6 0 0.647453 1.349517 0.000313 15 1 0 0.781004 2.018675 0.875826 16 1 0 0.781228 2.019021 -0.874715 17 6 0 0.647807 -1.349259 -0.000047 18 1 0 0.781423 -2.019162 0.874759 19 1 0 0.781433 -2.018180 -0.875715 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5277199 0.6758950 0.6000365 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.881310882779 1.318632355813 -0.000128943841 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 -3.597108927929 2.662485986597 -0.000069879049 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 -1.320237374460 1.341004431513 0.000158305363 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 -1.320200063934 -1.341017434287 0.000198728414 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 -3.596987936168 -2.662659193869 0.000159549052 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 -5.881230157842 -1.318874422881 0.000063729643 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 -7.664188204460 2.347975036338 -0.000392040942 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 -3.607342506663 4.719245920855 -0.000099368537 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 -3.607252243542 -4.719458693461 0.000136049581 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 -7.664084487594 -2.348340654191 0.000468944509 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 4.804620724720 0.000301446243 -2.353915453033 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 4.806241429541 -0.000363835464 2.352906841211 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 3.415421689208 0.000002854833 0.000147457312 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 1.223508222692 2.550217732743 0.000591876341 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 1.475883186628 3.814742308858 1.655071962625 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 1.476307197921 3.815397292693 -1.652972646521 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 1.224177541123 -2.549729063858 -0.000089331022 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 1.476675930879 -3.815663463000 1.653054151799 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 1.476694341192 -3.813806662273 -1.654861684338 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 340.9623047752 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\endo_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) = -0.101645019614 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.39D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 47 RMS=7.00D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 11 RMS=1.41D-07 Max=9.78D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.54D-09 Max=1.67D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.57 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 -- -1.17800 -1.11938 -1.04471 -1.03178 -0.99819 Alpha occ. eigenvalues -- -0.91465 -0.89284 -0.79310 -0.76061 -0.72275 Alpha occ. eigenvalues -- -0.64535 -0.59845 -0.59577 -0.59534 -0.55561 Alpha occ. eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52355 -0.52250 Alpha occ. eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43303 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40655 -0.37288 -0.36103 Alpha virt. eigenvalues -- -0.00756 -0.00748 0.02416 0.07691 0.09667 Alpha virt. eigenvalues -- 0.10712 0.12247 0.13361 0.13879 0.14557 Alpha virt. eigenvalues -- 0.15939 0.16283 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17727 0.18792 0.19784 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20945 0.21151 0.21494 0.32232 0.32741 Alpha virt. eigenvalues -- 0.32970 0.34545 0.36214 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17800 -1.11938 -1.04471 -1.03178 -0.99819 1 1 C 1S 0.03567 0.31600 0.00145 0.35824 0.15492 2 1PX 0.02233 0.11103 0.00017 0.02775 0.07833 3 1PY -0.00805 -0.06032 -0.00030 -0.07522 0.11338 4 1PZ 0.00000 0.00001 0.00056 0.00001 0.00000 5 2 C 1S 0.06678 0.33438 0.00069 0.13758 0.38404 6 1PX 0.03217 0.01611 -0.00054 -0.14981 0.05680 7 1PY -0.02939 -0.13000 -0.00024 -0.04887 -0.00718 8 1PZ 0.00000 0.00001 0.00267 -0.00002 0.00001 9 3 C 1S 0.19732 0.37301 -0.00072 -0.23066 0.28945 10 1PX 0.06150 -0.09870 -0.00078 -0.17685 -0.02743 11 1PY -0.04082 -0.06809 0.00015 0.04597 0.20385 12 1PZ 0.00001 -0.00001 0.01281 -0.00007 0.00001 13 4 C 1S 0.19732 0.37295 -0.00073 -0.23052 -0.28952 14 1PX 0.06152 -0.09872 -0.00078 -0.17686 0.02738 15 1PY 0.04082 0.06813 -0.00015 -0.04608 0.20380 16 1PZ -0.00001 -0.00001 0.01282 -0.00004 0.00002 17 5 C 1S 0.06676 0.33433 0.00068 0.13774 -0.38403 18 1PX 0.03217 0.01608 -0.00054 -0.14977 -0.05681 19 1PY 0.02940 0.13000 0.00024 0.04887 -0.00720 20 1PZ 0.00000 0.00000 0.00267 -0.00001 0.00000 21 6 C 1S 0.03567 0.31600 0.00145 0.35830 -0.15490 22 1PX 0.02233 0.11102 0.00017 0.02777 -0.07834 23 1PY 0.00805 0.06033 0.00030 0.07518 0.11338 24 1PZ 0.00000 0.00000 0.00056 0.00000 -0.00001 25 7 H 1S 0.00703 0.08879 0.00052 0.13347 0.06548 26 8 H 1S 0.01992 0.09572 0.00019 0.03823 0.17243 27 9 H 1S 0.01992 0.09569 0.00019 0.03831 -0.17241 28 10 H 1S 0.00703 0.08879 0.00052 0.13348 -0.06547 29 11 O 1S 0.32631 -0.17511 -0.58638 0.25227 0.00014 30 1PX -0.12026 0.03545 0.13605 -0.01127 0.00000 31 1PY -0.00004 0.00002 0.00002 -0.00001 0.02790 32 1PZ 0.20515 -0.09346 -0.15650 0.10027 0.00005 33 12 O 1S 0.32674 -0.17565 0.58797 0.24776 0.00011 34 1PX -0.12051 0.03566 -0.13614 -0.01031 0.00000 35 1PY 0.00002 -0.00001 0.00003 0.00002 0.02790 36 1PZ -0.20521 0.09359 -0.15690 -0.09908 -0.00004 37 13 S 1S 0.62022 -0.17517 -0.00012 0.05215 0.00001 38 1PX 0.05314 -0.13036 0.00110 0.25451 0.00011 39 1PY -0.00007 0.00002 -0.00006 0.00002 0.12061 40 1PZ 0.00013 -0.00019 0.45513 -0.00180 0.00001 41 1D 0 0.04018 -0.02981 0.00012 0.04992 0.00003 42 1D+1 0.00008 -0.00007 0.09998 -0.00036 -0.00001 43 1D-1 -0.00001 0.00001 0.00000 -0.00001 0.00000 44 1D+2 0.01767 -0.00610 0.00008 0.01161 0.00001 45 1D-2 0.00002 0.00000 -0.00002 -0.00001 -0.01983 46 14 C 1S 0.24858 0.08747 -0.00116 -0.28034 0.30506 47 1PX 0.03782 -0.09863 0.00019 0.07439 -0.07721 48 1PY -0.10564 -0.02278 0.00029 0.06471 0.02097 49 1PZ -0.00001 -0.00002 0.05006 -0.00019 -0.00001 50 15 H 1S 0.08548 0.02942 0.02066 -0.09927 0.13852 51 16 H 1S 0.08549 0.02943 -0.02147 -0.09910 0.13854 52 17 C 1S 0.24874 0.08737 -0.00118 -0.28028 -0.30517 53 1PX 0.03789 -0.09862 0.00019 0.07436 0.07719 54 1PY 0.10568 0.02275 -0.00030 -0.06469 0.02097 55 1PZ 0.00001 -0.00002 0.05011 -0.00020 0.00001 56 18 H 1S 0.08553 0.02937 0.02065 -0.09924 -0.13859 57 19 H 1S 0.08555 0.02939 -0.02151 -0.09908 -0.13857 6 7 8 9 10 O O O O O Eigenvalues -- -0.91465 -0.89284 -0.79310 -0.76061 -0.72275 1 1 C 1S 0.24143 0.32253 -0.09276 -0.28164 -0.06358 2 1PX 0.06907 -0.14491 0.11901 0.05309 0.14106 3 1PY 0.16966 -0.12268 0.19268 -0.18939 0.07431 4 1PZ -0.00001 0.00000 -0.00001 0.00002 0.00000 5 2 C 1S 0.29553 -0.16102 0.30735 0.07721 0.08778 6 1PX -0.13214 -0.17515 -0.02054 0.32335 -0.06193 7 1PY -0.00995 0.02235 0.18926 -0.00593 -0.02927 8 1PZ -0.00001 -0.00001 0.00000 0.00002 -0.00001 9 3 C 1S -0.05281 -0.22482 -0.20010 0.24562 -0.06340 10 1PX -0.17178 0.19167 -0.07530 -0.09798 -0.11083 11 1PY -0.03508 0.05679 0.31941 0.15734 -0.09860 12 1PZ -0.00003 0.00002 -0.00001 -0.00002 -0.00002 13 4 C 1S 0.05232 -0.22506 -0.20026 -0.24554 -0.06335 14 1PX 0.17203 0.19135 -0.07526 0.09786 -0.11091 15 1PY -0.03514 -0.05662 -0.31931 0.15759 0.09856 16 1PZ -0.00003 0.00000 -0.00001 -0.00002 0.00001 17 5 C 1S -0.29578 -0.16055 0.30734 -0.07733 0.08782 18 1PX 0.13179 -0.17547 -0.02073 -0.32334 -0.06182 19 1PY -0.00997 -0.02235 -0.18925 -0.00579 0.02927 20 1PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 21 6 C 1S -0.24080 0.32300 -0.09259 0.28163 -0.06368 22 1PX -0.06930 -0.14481 0.11900 -0.05306 0.14109 23 1PY 0.16988 0.12234 -0.19279 -0.18931 -0.07423 24 1PZ -0.00002 0.00000 0.00001 0.00003 0.00000 25 7 H 1S 0.12185 0.18144 -0.04465 -0.21192 -0.08170 26 8 H 1S 0.12760 -0.05776 0.25068 0.02957 0.02035 27 9 H 1S -0.12770 -0.05755 0.25067 -0.02972 0.02037 28 10 H 1S -0.12152 0.18168 -0.04453 0.21187 -0.08178 29 11 O 1S -0.00029 -0.22345 -0.05103 -0.00005 -0.38914 30 1PX -0.00003 -0.03442 -0.00711 -0.00001 -0.13469 31 1PY -0.05633 0.00004 -0.00004 -0.08296 0.00000 32 1PZ -0.00006 -0.03053 0.00386 0.00000 0.16287 33 12 O 1S -0.00026 -0.22321 -0.05101 -0.00003 -0.38917 34 1PX -0.00003 -0.03445 -0.00712 0.00000 -0.13490 35 1PY -0.05633 0.00004 -0.00004 -0.08298 0.00005 36 1PZ 0.00004 0.03050 -0.00386 -0.00002 -0.16284 37 13 S 1S 0.00010 0.12752 0.02478 0.00001 0.39196 38 1PX -0.00024 -0.20994 -0.00852 0.00000 -0.12895 39 1PY -0.20765 0.00015 -0.00010 -0.21010 0.00004 40 1PZ -0.00002 0.00014 0.00001 -0.00003 0.00007 41 1D 0 -0.00005 -0.04122 -0.00725 -0.00001 -0.01807 42 1D+1 0.00001 0.00000 0.00000 0.00001 -0.00001 43 1D-1 0.00000 0.00001 0.00000 0.00000 0.00001 44 1D+2 -0.00003 -0.02026 -0.01691 0.00000 -0.00975 45 1D-2 0.03249 -0.00002 0.00001 0.02236 0.00001 46 14 C 1S -0.38405 0.24499 0.16186 -0.17565 -0.14970 47 1PX -0.02037 0.09925 0.06429 -0.20998 0.18819 48 1PY -0.02812 -0.01702 0.16497 -0.04849 -0.22162 49 1PZ 0.00000 0.00002 0.00001 -0.00002 0.00000 50 15 H 1S -0.17957 0.10687 0.13429 -0.11082 -0.13504 51 16 H 1S -0.17960 0.10687 0.13433 -0.11085 -0.13508 52 17 C 1S 0.38443 0.24426 0.16194 0.17540 -0.14982 53 1PX 0.02059 0.09927 0.06448 0.21000 0.18820 54 1PY -0.02813 0.01713 -0.16497 -0.04831 0.22187 55 1PZ -0.00003 0.00000 -0.00002 -0.00006 0.00003 56 18 H 1S 0.17976 0.10652 0.13440 0.11064 -0.13526 57 19 H 1S 0.17976 0.10651 0.13432 0.11066 -0.13517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64535 -0.59845 -0.59577 -0.59534 -0.55561 1 1 C 1S -0.02047 -0.19510 -0.00017 0.00050 -0.05048 2 1PX 0.23820 0.16077 -0.00157 -0.31842 -0.12789 3 1PY -0.24113 -0.10128 -0.00092 -0.15406 0.00215 4 1PZ 0.00002 -0.00003 0.08116 -0.00045 0.00005 5 2 C 1S -0.07109 0.18961 0.00001 -0.02925 -0.02300 6 1PX 0.06023 0.00733 0.00178 0.33087 -0.04585 7 1PY -0.29962 0.21573 0.00051 0.06118 0.37291 8 1PZ 0.00001 -0.00013 0.14017 -0.00075 0.00012 9 3 C 1S -0.06706 -0.18958 0.00034 0.09014 -0.10923 10 1PX -0.20883 -0.16456 -0.00092 -0.14152 0.15260 11 1PY 0.02681 -0.08521 0.00090 0.17980 -0.01096 12 1PZ -0.00002 -0.00028 0.27422 -0.00153 0.00026 13 4 C 1S -0.06703 0.18947 0.00065 0.09035 0.10922 14 1PX -0.20888 0.16477 -0.00063 -0.14135 -0.15285 15 1PY -0.02682 -0.08495 -0.00106 -0.17991 -0.01118 16 1PZ -0.00002 -0.00023 0.27423 -0.00148 -0.00012 17 5 C 1S -0.07109 -0.18956 -0.00034 -0.02946 0.02302 18 1PX 0.06024 -0.00777 0.00180 0.33087 0.04621 19 1PY 0.29967 0.21578 -0.00014 -0.06089 0.37286 20 1PZ -0.00002 -0.00010 0.14017 -0.00074 -0.00006 21 6 C 1S -0.02046 0.19510 0.00017 0.00072 0.05046 22 1PX 0.23820 -0.16037 -0.00189 -0.31860 0.12761 23 1PY 0.24115 -0.10150 0.00076 0.15393 0.00236 24 1PZ -0.00004 -0.00001 0.08116 -0.00044 0.00000 25 7 H 1S -0.22355 -0.22928 0.00052 0.13597 0.05303 26 8 H 1S -0.22659 0.24501 0.00035 0.02693 0.25653 27 9 H 1S -0.22662 -0.24502 -0.00007 0.02663 -0.25649 28 10 H 1S -0.22355 0.22912 0.00096 0.13622 -0.05295 29 11 O 1S -0.04988 -0.00005 0.18671 -0.21781 0.00014 30 1PX 0.00501 -0.00015 0.17016 -0.00542 -0.00004 31 1PY -0.00003 0.16438 0.00019 0.00009 -0.28685 32 1PZ 0.03614 -0.00002 -0.08762 0.28255 -0.00029 33 12 O 1S -0.04989 0.00024 -0.18900 -0.21587 0.00012 34 1PX 0.00498 0.00011 -0.17033 -0.00382 -0.00006 35 1PY -0.00002 0.16447 0.00012 0.00014 -0.28684 36 1PZ -0.03616 0.00020 -0.09052 -0.28176 0.00019 37 13 S 1S 0.00399 -0.00001 0.00055 0.09701 -0.00002 38 1PX 0.05859 -0.00012 0.00121 0.22266 -0.00021 39 1PY -0.00003 0.22157 0.00017 0.00016 -0.34330 40 1PZ -0.00001 -0.00010 0.16699 -0.00096 -0.00004 41 1D 0 -0.00335 0.00000 0.00012 0.01830 -0.00001 42 1D+1 0.00000 0.00002 -0.02442 0.00015 0.00000 43 1D-1 0.00000 0.00001 -0.00003 -0.00002 0.00005 44 1D+2 -0.02081 0.00000 0.00010 0.01945 -0.00003 45 1D-2 -0.00001 0.00580 0.00000 -0.00001 0.00293 46 14 C 1S 0.09147 -0.03113 -0.00035 -0.05943 0.02789 47 1PX 0.15539 0.31271 -0.00020 -0.07506 -0.16503 48 1PY 0.23940 0.07992 0.00061 0.12260 0.22373 49 1PZ 0.00002 -0.00041 0.45631 -0.00260 0.00083 50 15 H 1S 0.14227 0.04307 0.22786 0.01094 0.09001 51 16 H 1S 0.14233 0.04354 -0.22766 0.01355 0.08918 52 17 C 1S 0.09139 0.03121 -0.00026 -0.05939 -0.02791 53 1PX 0.15543 -0.31268 -0.00064 -0.07534 0.16526 54 1PY -0.23936 0.07995 -0.00079 -0.12266 0.22401 55 1PZ -0.00005 -0.00030 0.45652 -0.00240 -0.00076 56 18 H 1S 0.14230 -0.04344 0.22788 0.01111 -0.09018 57 19 H 1S 0.14221 -0.04310 -0.22783 0.01344 -0.08924 16 17 18 19 20 O O O O O Eigenvalues -- -0.54859 -0.53902 -0.53412 -0.52355 -0.52250 1 1 C 1S 0.00006 -0.02237 0.01806 -0.04701 -0.00006 2 1PX 0.00022 -0.05590 0.16736 -0.23363 -0.00018 3 1PY -0.00011 0.36925 -0.01374 0.09823 0.00005 4 1PZ 0.02326 0.00000 0.00002 -0.00016 0.13637 5 2 C 1S 0.00007 -0.03631 0.03190 0.01218 0.00005 6 1PX 0.00017 -0.17981 -0.01600 0.17075 0.00018 7 1PY -0.00066 -0.04999 -0.28743 -0.01806 -0.00008 8 1PZ 0.07032 0.00002 -0.00002 -0.00018 0.15912 9 3 C 1S 0.00009 0.06415 -0.05010 0.00476 -0.00003 10 1PX -0.00043 -0.02954 -0.21040 -0.29173 -0.00039 11 1PY 0.00009 -0.31976 -0.02348 -0.10455 -0.00009 12 1PZ 0.12928 0.00006 -0.00008 -0.00027 0.19562 13 4 C 1S -0.00013 0.06408 0.05032 0.00452 0.00002 14 1PX 0.00027 -0.03023 0.20942 -0.29217 -0.00033 15 1PY -0.00010 0.31983 -0.02235 0.10460 0.00005 16 1PZ -0.12892 0.00000 0.00009 -0.00020 0.19572 17 5 C 1S -0.00005 -0.03619 -0.03197 0.01223 0.00000 18 1PX 0.00007 -0.17985 0.01617 0.17062 0.00030 19 1PY -0.00070 0.05101 -0.28731 0.01855 -0.00006 20 1PZ -0.07008 0.00002 0.00006 -0.00014 0.15918 21 6 C 1S -0.00007 -0.02231 -0.01826 -0.04699 -0.00006 22 1PX -0.00036 -0.05530 -0.16829 -0.23325 -0.00037 23 1PY 0.00008 -0.36921 -0.01487 -0.09821 -0.00004 24 1PZ -0.02309 0.00007 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0.00001 0.01248 -0.00006 -0.06503 -0.00009 45 1D-2 0.00003 -0.00005 0.01820 0.00000 0.00001 46 14 C 1S -0.00004 0.01622 -0.00611 -0.00747 0.00000 47 1PX 0.00027 0.07238 0.07587 0.32524 0.00040 48 1PY -0.00016 0.25145 0.40005 0.01993 -0.00001 49 1PZ 0.54834 0.00015 -0.00025 -0.00016 0.11734 50 15 H 1S 0.28847 0.11594 0.16316 0.03481 0.06221 51 16 H 1S -0.28847 0.11585 0.16354 0.03503 -0.06211 52 17 C 1S 0.00000 0.01612 0.00615 -0.00746 -0.00001 53 1PX -0.00033 0.07272 -0.07480 0.32533 0.00041 54 1PY 0.00005 -0.25238 0.39931 -0.02115 0.00007 55 1PZ -0.54814 -0.00014 0.00037 -0.00014 0.11778 56 18 H 1S -0.28827 0.11625 -0.16286 0.03535 0.06237 57 19 H 1S 0.28843 0.11624 -0.16301 0.03549 -0.06242 21 22 23 24 25 O O O O O Eigenvalues -- -0.48036 -0.47608 -0.45929 -0.43303 -0.42815 1 1 C 1S -0.00002 0.02940 0.00524 -0.01045 0.00001 2 1PX 0.00056 -0.37824 0.00198 -0.03697 0.00019 3 1PY 0.00006 0.00903 0.33541 0.04763 0.00002 4 1PZ 0.42132 0.00063 -0.00008 -0.00018 -0.01650 5 2 C 1S 0.00005 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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 3.555281 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.797202 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772863 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772860 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.797323 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.772829 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 0.772794 Mulliken charges: 1 1 C -0.137195 2 C -0.169677 3 C 0.043051 4 C 0.043063 5 C -0.169678 6 C -0.137212 7 H 0.151146 8 H 0.157530 9 H 0.157534 10 H 0.151149 11 O -0.924363 12 O -0.924197 13 S 2.444719 14 C -0.797202 15 H 0.227137 16 H 0.227140 17 C -0.797323 18 H 0.227171 19 H 0.227206 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013952 2 C -0.012147 3 C 0.043051 4 C 0.043063 5 C -0.012144 6 C 0.013937 11 O -0.924363 12 O -0.924197 13 S 2.444719 14 C -0.342925 17 C -0.342946 APT charges: 1 1 C -0.187303 2 C -0.190135 3 C 0.135168 4 C 0.135208 5 C -0.190094 6 C -0.187400 7 H 0.190317 8 H 0.187820 9 H 0.187824 10 H 0.190320 11 O -1.257695 12 O -1.257725 13 S 3.461986 14 C -1.152742 15 H 0.271839 16 H 0.271869 17 C -1.153029 18 H 0.271932 19 H 0.271925 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003015 2 C -0.002315 3 C 0.135168 4 C 0.135208 5 C -0.002271 6 C 0.002920 11 O -1.257695 12 O -1.257725 13 S 3.461986 14 C -0.609034 17 C -0.609172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5834 Y= -0.0009 Z= 0.0031 Tot= 5.5834 N-N= 3.409623047752D+02 E-N=-6.097654655914D+02 KE=-3.445681345593D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.178000 -1.008091 2 O -1.119376 -1.081521 3 O -1.044709 -0.846577 4 O -1.031781 -0.985978 5 O -0.998193 -1.003196 6 O -0.914651 -0.917613 7 O -0.892838 -0.861538 8 O -0.793104 -0.778415 9 O -0.760610 -0.732024 10 O -0.722753 -0.650953 11 O -0.645349 -0.624179 12 O -0.598450 -0.585341 13 O -0.595771 -0.562625 14 O -0.595342 -0.506909 15 O -0.555611 -0.499105 16 O -0.548587 -0.543589 17 O -0.539024 -0.473648 18 O -0.534125 -0.487082 19 O -0.523547 -0.436754 20 O -0.522502 -0.393905 21 O -0.480359 -0.458373 22 O -0.476079 -0.442094 23 O -0.459293 -0.434134 24 O -0.433028 -0.302706 25 O -0.428154 -0.264096 26 O -0.421119 -0.258114 27 O -0.406549 -0.303763 28 O -0.372876 -0.395690 29 O -0.361030 -0.390393 30 V -0.007556 -0.287258 31 V -0.007478 -0.285222 32 V 0.024161 -0.191548 33 V 0.076909 -0.243507 34 V 0.096669 -0.192308 35 V 0.107121 -0.158127 36 V 0.122469 -0.171807 37 V 0.133606 -0.124059 38 V 0.138785 -0.114734 39 V 0.145566 -0.223741 40 V 0.159390 -0.193392 41 V 0.162827 -0.175397 42 V 0.164764 -0.183685 43 V 0.169613 -0.270391 44 V 0.172260 -0.200711 45 V 0.177268 -0.211977 46 V 0.187921 -0.248197 47 V 0.197842 -0.259597 48 V 0.204106 -0.266040 49 V 0.206686 -0.257919 50 V 0.209455 -0.234425 51 V 0.211507 -0.228984 52 V 0.214940 -0.200660 53 V 0.322320 -0.117592 54 V 0.327405 -0.116751 55 V 0.329700 -0.111706 56 V 0.345451 -0.076461 57 V 0.362143 -0.039393 Total kinetic energy from orbitals=-3.445681345593D+01 Exact polarizability: 112.831 -0.006 89.439 0.006 -0.001 42.427 Approx polarizability: 83.503 -0.004 79.027 0.006 -0.002 32.951 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 --- -6.5523 -3.4977 -3.3398 -0.0094 0.0468 0.1290 Low frequencies --- 51.1336 127.6983 230.4067 Diagonal vibrational polarizability: 47.8311061 41.0327692 110.2298973 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 -- 51.1325 127.6982 230.4067 Red. masses -- 5.0461 3.8451 3.5022 Frc consts -- 0.0078 0.0369 0.1095 IR Inten -- 7.7820 0.0000 12.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 8 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 9 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 10 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 11 8 0.23 0.00 0.13 0.00 -0.18 0.00 0.08 0.00 -0.01 12 8 -0.23 0.00 0.13 0.00 0.18 0.00 -0.08 0.00 -0.01 13 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 14 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 15 1 0.01 0.14 -0.33 0.07 0.13 -0.23 0.15 0.13 -0.19 16 1 -0.01 -0.14 -0.33 -0.07 -0.13 -0.23 -0.15 -0.13 -0.19 17 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 18 1 0.01 -0.14 -0.33 -0.07 0.13 0.23 0.15 -0.13 -0.19 19 1 -0.01 0.14 -0.33 0.07 -0.13 0.23 -0.15 0.13 -0.19 4 5 6 A A A Frequencies -- 263.3749 298.7496 299.2798 Red. masses -- 3.2582 10.8024 5.8838 Frc consts -- 0.1332 0.5680 0.3105 IR Inten -- 0.0001 13.1588 20.9388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 -0.24 -0.01 0.00 -0.06 -0.16 0.00 2 6 0.00 0.00 0.02 -0.22 -0.03 0.00 -0.16 0.04 0.00 3 6 0.00 0.00 -0.03 -0.17 0.01 0.00 -0.02 0.25 0.00 4 6 0.00 0.00 0.03 -0.16 0.03 0.00 0.03 0.25 0.00 5 6 0.00 0.00 -0.02 -0.19 0.04 0.00 0.17 0.04 0.00 6 6 0.00 0.00 -0.04 -0.23 -0.01 0.00 0.08 -0.16 0.00 7 1 0.00 0.00 0.09 -0.23 0.00 0.00 -0.13 -0.28 0.00 8 1 0.00 0.00 0.03 -0.24 -0.03 0.00 -0.37 0.04 0.00 9 1 0.00 0.00 -0.03 -0.19 0.03 0.00 0.38 0.04 0.00 10 1 0.00 0.00 -0.09 -0.21 -0.04 0.00 0.15 -0.28 0.00 11 8 0.00 0.22 0.00 0.42 -0.02 0.16 -0.02 -0.23 -0.01 12 8 0.00 -0.22 0.00 0.42 -0.02 -0.16 -0.02 -0.23 0.01 13 16 0.00 0.00 0.00 0.14 0.00 0.00 -0.01 0.01 0.00 14 6 0.00 0.00 -0.18 -0.08 -0.11 0.00 0.05 0.16 0.00 15 1 0.03 0.24 -0.38 -0.09 -0.10 0.00 0.11 0.14 0.00 16 1 -0.03 -0.24 -0.38 -0.09 -0.10 0.00 0.11 0.14 0.00 17 6 0.00 0.00 0.18 -0.09 0.13 0.00 -0.05 0.15 0.00 18 1 -0.03 0.24 0.38 -0.11 0.12 0.00 -0.10 0.13 0.00 19 1 0.03 -0.24 0.38 -0.11 0.12 0.00 -0.10 0.13 0.00 7 8 9 A A A Frequencies -- 324.8992 403.8777 449.9909 Red. masses -- 2.6821 2.5577 6.7345 Frc consts -- 0.1668 0.2458 0.8035 IR Inten -- 7.9757 14.2532 151.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.05 -0.05 -0.05 0.00 2 6 0.00 0.00 0.01 0.00 0.00 -0.17 -0.11 0.08 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.20 -0.02 0.18 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.20 0.02 0.18 0.00 5 6 0.00 0.00 0.01 0.00 0.00 -0.17 0.11 0.08 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.05 -0.05 0.00 7 1 0.00 0.00 -0.04 0.00 0.00 0.12 -0.11 -0.15 0.00 8 1 0.00 0.00 0.03 0.00 0.00 -0.57 -0.23 0.08 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.57 0.23 0.08 0.00 10 1 0.00 0.00 -0.04 0.00 0.00 0.12 0.11 -0.15 0.00 11 8 -0.17 0.00 0.02 0.02 0.00 -0.01 0.00 0.23 0.00 12 8 0.17 0.00 0.02 -0.02 0.00 -0.01 0.00 0.23 0.00 13 16 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 -0.27 0.00 14 6 0.00 0.00 -0.11 0.00 0.00 0.00 0.09 -0.13 0.00 15 1 -0.01 0.30 -0.36 0.13 0.12 -0.12 0.30 -0.17 0.00 16 1 0.01 -0.30 -0.36 -0.13 -0.12 -0.12 0.30 -0.17 0.00 17 6 0.00 0.00 -0.11 0.00 0.00 0.00 -0.09 -0.13 0.00 18 1 -0.01 -0.30 -0.36 0.13 -0.12 -0.12 -0.30 -0.17 0.00 19 1 0.01 0.30 -0.36 -0.13 0.12 -0.12 -0.30 -0.17 0.00 10 11 12 A A A Frequencies -- 454.9708 495.8821 535.1986 Red. masses -- 2.3523 12.6003 6.0897 Frc consts -- 0.2869 1.8255 1.0277 IR Inten -- 0.0001 151.6520 0.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.25 0.00 0.00 -0.20 0.17 0.00 2 6 0.00 0.00 -0.09 0.13 0.16 0.00 -0.18 0.10 0.00 3 6 0.00 0.00 -0.13 -0.01 0.01 0.00 -0.22 -0.05 0.00 4 6 0.00 0.00 0.13 -0.01 -0.01 0.00 0.22 -0.05 0.00 5 6 0.00 0.00 0.09 0.13 -0.16 0.00 0.18 0.10 0.00 6 6 0.00 0.00 -0.19 0.25 0.00 0.00 0.20 0.17 0.00 7 1 0.00 0.00 0.56 0.19 -0.09 0.00 -0.28 0.00 0.00 8 1 0.00 0.00 -0.20 0.14 0.15 0.00 -0.04 0.10 0.00 9 1 0.00 0.00 0.20 0.14 -0.15 0.00 0.04 0.10 0.00 10 1 0.00 0.00 -0.56 0.19 0.09 0.00 0.28 0.00 0.00 11 8 0.00 0.00 0.00 0.17 0.00 0.36 0.00 -0.06 0.00 12 8 0.00 0.00 0.00 0.17 0.00 -0.36 0.00 -0.06 0.00 13 16 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 -0.12 0.11 0.00 -0.23 -0.11 0.00 15 1 -0.10 -0.13 0.13 -0.09 0.15 -0.02 -0.27 -0.12 0.01 16 1 0.10 0.13 0.13 -0.09 0.15 0.02 -0.27 -0.12 -0.01 17 6 0.00 0.00 0.00 -0.12 -0.12 0.00 0.23 -0.11 0.00 18 1 0.10 -0.13 -0.13 -0.09 -0.15 -0.02 0.27 -0.12 -0.01 19 1 -0.10 0.13 -0.13 -0.09 -0.15 0.02 0.27 -0.12 0.01 13 14 15 A A A Frequencies -- 586.9408 637.9253 796.5365 Red. masses -- 6.5184 2.5559 1.1838 Frc consts -- 1.3231 0.6128 0.4425 IR Inten -- 23.0254 0.0000 43.7141 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 -0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 -0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 8 1 0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 9 1 0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 10 1 0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 11 8 -0.01 0.00 -0.09 0.00 -0.01 0.00 -0.01 0.00 0.01 12 8 -0.01 0.00 0.09 0.00 0.01 0.00 0.01 0.00 0.01 13 16 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 15 1 -0.16 -0.21 0.02 0.18 0.22 -0.15 -0.06 -0.09 0.06 16 1 -0.16 -0.21 -0.02 -0.18 -0.22 -0.15 0.06 0.10 0.06 17 6 -0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 18 1 -0.16 0.21 0.02 -0.18 0.22 0.15 -0.06 0.09 0.06 19 1 -0.16 0.21 -0.02 0.18 -0.22 0.15 0.06 -0.10 0.06 16 17 18 A A A Frequencies -- 798.2202 824.5908 850.3825 Red. masses -- 4.5330 5.8575 6.3739 Frc consts -- 1.7017 2.3466 2.7157 IR Inten -- 38.3794 11.9598 198.7442 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 0.28 -0.17 0.00 -0.08 0.01 0.00 2 6 -0.03 0.06 0.00 0.05 0.24 0.00 -0.05 0.02 0.00 3 6 -0.01 0.01 0.00 -0.09 0.05 0.00 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 0.09 0.05 0.00 0.00 0.02 0.00 5 6 -0.03 -0.06 0.00 -0.05 0.24 0.00 0.05 0.01 0.00 6 6 0.03 -0.01 0.00 -0.28 -0.17 0.00 0.08 0.01 0.00 7 1 -0.01 -0.06 0.00 0.30 -0.08 0.00 -0.13 -0.09 0.00 8 1 -0.03 0.06 0.00 -0.15 0.22 0.00 -0.10 0.01 0.00 9 1 -0.04 -0.06 0.00 0.15 0.22 0.00 0.10 0.01 0.00 10 1 -0.01 0.06 0.00 -0.30 -0.08 0.00 0.13 -0.09 0.00 11 8 0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 12 8 0.04 0.00 0.07 0.00 -0.02 0.00 0.00 -0.02 0.00 13 16 0.12 0.00 0.00 0.00 0.04 0.00 0.00 0.25 0.00 14 6 -0.15 0.32 0.00 -0.13 -0.14 0.00 0.24 -0.30 0.00 15 1 -0.26 0.32 -0.02 -0.20 -0.13 0.02 0.25 -0.27 0.03 16 1 -0.26 0.32 0.02 -0.20 -0.13 -0.02 0.25 -0.27 -0.03 17 6 -0.15 -0.32 0.00 0.13 -0.14 0.00 -0.24 -0.30 0.00 18 1 -0.26 -0.32 -0.02 0.20 -0.13 -0.02 -0.26 -0.27 -0.03 19 1 -0.26 -0.32 0.02 0.20 -0.13 0.02 -0.25 -0.27 0.03 19 20 21 A A A Frequencies -- 874.6435 885.0642 900.2523 Red. masses -- 1.4864 2.9389 1.8409 Frc consts -- 0.6700 1.3564 0.8790 IR Inten -- 0.0000 11.8019 61.8004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 -0.06 0.08 -0.17 0.00 0.00 0.00 0.02 3 6 0.00 0.00 -0.06 0.03 -0.11 0.00 0.00 0.00 0.05 4 6 0.00 0.00 0.06 0.03 0.11 0.00 0.00 0.00 0.05 5 6 0.00 0.00 0.06 0.08 0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 -0.05 7 1 0.00 0.00 0.18 0.13 0.10 0.00 0.00 0.00 0.29 8 1 0.00 0.00 0.42 0.26 -0.16 0.00 0.00 0.00 -0.07 9 1 0.00 0.00 -0.42 0.26 0.16 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 -0.18 0.13 -0.10 0.00 0.00 0.00 0.29 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 0.06 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 0.06 13 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.12 -0.17 -0.08 0.00 0.00 0.00 -0.15 15 1 -0.06 0.32 -0.16 -0.37 -0.08 0.03 0.06 -0.39 0.18 16 1 0.07 -0.32 -0.16 -0.37 -0.08 -0.03 -0.06 0.39 0.18 17 6 0.00 0.00 -0.12 -0.17 0.08 0.00 0.00 0.00 -0.15 18 1 0.06 0.32 0.16 -0.37 0.08 0.03 0.06 0.39 0.18 19 1 -0.06 -0.32 0.16 -0.37 0.08 -0.03 -0.06 -0.39 0.18 22 23 24 A A A Frequencies -- 913.2357 956.4745 983.6218 Red. masses -- 1.4441 1.4843 1.6451 Frc consts -- 0.7096 0.8000 0.9378 IR Inten -- 0.0002 1.9976 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 8 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 9 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 10 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 11 8 0.00 0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 12 8 0.00 -0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.16 -0.21 0.09 0.17 -0.10 0.03 -0.06 0.02 0.00 16 1 -0.16 0.21 0.09 -0.17 0.10 0.03 0.07 -0.02 0.00 17 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 18 1 -0.16 -0.21 -0.09 0.17 0.10 0.03 0.07 0.02 0.00 19 1 0.16 0.21 -0.09 -0.17 -0.10 0.03 -0.07 -0.02 0.00 25 26 27 A A A Frequencies -- 1028.6330 1036.1158 1052.4558 Red. masses -- 15.6010 1.2135 1.1906 Frc consts -- 9.7258 0.7675 0.7770 IR Inten -- 438.5094 93.1545 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 8 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 10 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 11 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 12 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 13 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 14 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 15 1 0.10 0.07 -0.05 0.48 0.00 -0.05 0.49 -0.02 -0.04 16 1 0.12 0.07 0.05 -0.48 0.00 -0.05 -0.49 0.02 -0.04 17 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 -0.49 -0.02 0.04 19 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 0.49 0.02 0.04 28 29 30 A A A Frequencies -- 1076.4767 1136.8708 1146.4419 Red. masses -- 3.4444 1.4859 1.5240 Frc consts -- 2.3516 1.1315 1.1802 IR Inten -- 76.7211 16.3818 7.7214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.17 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 2 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 3 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 4 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 5 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 6 6 -0.06 0.17 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 7 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 8 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 11 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 14 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 15 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 16 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 17 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 18 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 19 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 31 32 33 A A A Frequencies -- 1185.8676 1204.2846 1209.1963 Red. masses -- 6.3957 1.1303 1.1624 Frc consts -- 5.2992 0.9658 1.0014 IR Inten -- 627.8159 130.9193 29.7889 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.00 7 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 8 1 0.00 0.00 -0.01 -0.24 0.01 0.00 0.11 -0.01 0.00 9 1 0.00 0.00 -0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 11 8 -0.14 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.14 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 15 1 -0.33 0.26 -0.09 -0.18 0.34 -0.26 0.19 -0.34 0.26 16 1 0.33 -0.26 -0.09 -0.18 0.34 0.26 0.19 -0.34 -0.26 17 6 0.00 0.00 0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 18 1 -0.33 -0.26 -0.10 0.18 0.34 0.26 0.19 0.35 0.27 19 1 0.33 0.26 -0.09 0.18 0.34 -0.26 0.19 0.35 -0.27 34 35 36 A A A Frequencies -- 1219.2504 1232.4903 1246.4464 Red. masses -- 1.1975 1.2297 1.3702 Frc consts -- 1.0489 1.1006 1.2542 IR Inten -- 55.6049 119.2171 292.9704 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.02 0.05 0.00 0.06 0.02 0.00 2 6 0.03 0.00 0.00 -0.05 0.02 0.00 -0.05 -0.04 0.00 3 6 0.07 0.03 0.00 0.02 -0.03 0.00 -0.03 -0.03 0.00 4 6 -0.07 0.03 0.00 0.02 0.03 0.00 -0.03 0.03 0.00 5 6 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 0.04 0.00 6 6 0.02 0.01 0.00 0.02 -0.05 0.00 0.06 -0.02 0.00 7 1 -0.15 -0.22 0.00 0.25 0.44 0.00 0.21 0.26 0.00 8 1 -0.05 0.00 0.00 -0.31 0.02 0.00 -0.05 -0.04 0.00 9 1 0.05 0.00 0.00 -0.31 -0.02 0.00 -0.05 0.04 0.00 10 1 0.14 -0.22 0.00 0.25 -0.44 0.00 0.20 -0.26 0.00 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 -0.01 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 14 6 0.04 0.00 0.00 0.04 0.03 0.00 -0.08 0.00 0.00 15 1 -0.39 -0.15 0.18 -0.14 -0.16 0.16 0.40 0.09 -0.15 16 1 -0.39 -0.15 -0.18 -0.14 -0.16 -0.16 0.39 0.09 0.15 17 6 -0.04 0.00 0.00 0.04 -0.03 0.00 -0.08 0.00 0.00 18 1 0.40 -0.14 -0.18 -0.14 0.15 0.16 0.39 -0.09 -0.15 19 1 0.40 -0.14 0.18 -0.14 0.16 -0.16 0.39 -0.09 0.15 37 38 39 A A A Frequencies -- 1256.1155 1288.6431 1374.4722 Red. masses -- 1.9386 1.5782 3.9673 Frc consts -- 1.8022 1.5441 4.4158 IR Inten -- 52.0326 0.2376 58.0832 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 2 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 3 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 -0.01 0.00 4 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.01 0.00 5 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 6 6 -0.02 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 7 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 8 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 11 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 13 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 15 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 16 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 17 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 18 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 19 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 40 41 42 A A A Frequencies -- 1498.3127 1519.1570 1642.2128 Red. masses -- 5.1510 5.5983 10.3440 Frc consts -- 6.8132 7.6122 16.4360 IR Inten -- 6.1924 78.3762 0.7675 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.17 0.00 0.06 -0.07 0.00 0.11 0.45 0.00 2 6 -0.07 -0.19 0.00 -0.23 0.01 0.00 0.08 -0.21 0.00 3 6 -0.21 0.07 0.00 0.22 0.29 0.00 -0.21 0.34 0.00 4 6 0.21 0.07 0.00 0.22 -0.29 0.00 -0.21 -0.34 0.00 5 6 0.07 -0.19 0.00 -0.23 -0.01 0.00 0.08 0.21 0.00 6 6 -0.25 0.17 0.00 0.06 0.07 0.00 0.11 -0.45 0.00 7 1 -0.17 -0.50 0.00 0.16 0.14 0.00 -0.15 -0.11 0.00 8 1 0.02 -0.16 0.00 0.46 0.03 0.00 -0.08 -0.12 0.00 9 1 -0.01 -0.16 0.00 0.46 -0.03 0.00 -0.08 0.12 0.00 10 1 0.17 -0.50 0.00 0.16 -0.14 0.00 -0.15 0.11 0.00 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 0.01 0.00 0.00 14 6 0.08 0.01 0.00 -0.08 -0.07 0.00 0.05 0.00 0.00 15 1 -0.05 0.03 -0.01 -0.13 -0.02 0.02 -0.09 0.02 0.02 16 1 -0.05 0.03 0.01 -0.13 -0.02 -0.02 -0.09 0.02 -0.02 17 6 -0.08 0.01 0.00 -0.08 0.07 0.00 0.05 0.00 0.00 18 1 0.05 0.03 0.01 -0.13 0.02 0.02 -0.09 -0.02 0.02 19 1 0.05 0.03 -0.01 -0.13 0.02 -0.02 -0.09 -0.02 -0.02 43 44 45 A A A Frequencies -- 1660.2153 2657.8814 2659.1869 Red. masses -- 11.3501 1.0841 1.0854 Frc consts -- 18.4323 4.5121 4.5219 IR Inten -- 2.6688 0.0645 326.3515 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.06 -0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 15 1 0.03 -0.02 0.03 0.07 0.32 0.37 -0.07 -0.32 -0.38 16 1 0.03 -0.02 -0.03 -0.07 -0.32 0.37 0.07 0.32 -0.38 17 6 0.05 -0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 18 1 -0.03 -0.02 -0.03 -0.07 0.32 -0.38 -0.07 0.31 -0.37 19 1 -0.03 -0.02 0.03 0.07 -0.33 -0.38 0.07 -0.32 -0.37 46 47 48 A A A Frequencies -- 2740.0296 2745.3921 2747.2039 Red. masses -- 1.0498 1.0531 1.0691 Frc consts -- 4.6439 4.6767 4.7538 IR Inten -- 266.9928 24.3278 4.1238 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 -0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 7 1 0.06 -0.03 0.00 0.02 -0.01 0.00 -0.55 0.32 0.00 8 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 -0.28 0.00 9 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 10 1 -0.06 -0.03 0.00 0.01 0.01 0.00 0.56 0.32 0.00 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 0.04 0.00 -0.01 -0.04 0.00 0.00 0.01 0.00 15 1 -0.06 -0.29 -0.39 0.06 0.29 0.38 -0.01 -0.05 -0.06 16 1 -0.06 -0.29 0.39 0.06 0.29 -0.38 -0.01 -0.05 0.06 17 6 -0.01 0.04 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 18 1 0.06 -0.29 0.39 0.06 -0.29 0.38 0.01 -0.05 0.06 19 1 0.06 -0.29 -0.39 0.06 -0.29 -0.38 0.01 -0.05 -0.06 49 50 51 A A A Frequencies -- 2753.8491 2758.3401 2767.5757 Red. masses -- 1.0701 1.0722 1.0783 Frc consts -- 4.7812 4.8066 4.8662 IR Inten -- 88.7875 330.8752 81.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 0.04 0.01 0.00 -0.02 -0.01 0.00 0.03 0.02 0.00 7 1 -0.45 0.26 0.00 -0.25 0.14 0.00 -0.41 0.24 0.00 8 1 0.00 -0.46 0.00 0.00 0.64 0.00 0.00 0.50 0.00 9 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 10 1 -0.45 -0.26 0.00 0.26 0.15 0.00 -0.41 -0.24 0.00 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.01 -0.05 -0.06 0.01 0.04 0.05 0.01 0.06 0.08 16 1 -0.01 -0.05 0.06 0.01 0.04 -0.05 0.01 0.06 -0.08 17 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 18 1 -0.01 0.05 -0.06 -0.01 0.04 -0.05 0.01 -0.06 0.08 19 1 -0.01 0.05 0.06 -0.01 0.04 0.05 0.01 -0.06 -0.08 ------------------- - 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 -- 713.979902670.150173007.71916 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00002 Z 0.00000 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12131 0.03244 0.02880 Rotational constants (GHZ): 2.52772 0.67590 0.60004 Zero-point vibrational energy 357602.5 (Joules/Mol) 85.46904 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.57 183.73 331.50 378.94 429.83 (Kelvin) 430.60 467.46 581.09 647.44 654.60 713.46 770.03 844.48 917.83 1146.04 1148.46 1186.40 1223.51 1258.42 1273.41 1295.26 1313.94 1376.15 1415.21 1479.97 1490.74 1514.25 1548.81 1635.70 1649.47 1706.20 1732.69 1739.76 1754.23 1773.28 1793.36 1807.27 1854.07 1977.56 2155.74 2185.73 2362.77 2388.68 3824.09 3825.97 3942.29 3950.00 3952.61 3962.17 3968.63 3981.92 Zero-point correction= 0.136204 (Hartree/Particle) Thermal correction to Energy= 0.145237 Thermal correction to Enthalpy= 0.146181 Thermal correction to Gibbs Free Energy= 0.101638 Sum of electronic and zero-point Energies= 0.034559 Sum of electronic and thermal Energies= 0.043592 Sum of electronic and thermal Enthalpies= 0.044536 Sum of electronic and thermal Free Energies= -0.000007 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.138 35.995 93.750 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.360 30.034 22.356 Vibration 1 0.595 1.977 4.773 Vibration 2 0.611 1.925 2.980 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.462 0.949 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.177833D-46 -46.749988 -107.645826 Total V=0 0.792833D+16 15.899182 36.609219 Vib (Bot) 0.242338D-60 -60.615578 -139.572526 Vib (Bot) 1 0.404244D+01 0.606643 1.396848 Vib (Bot) 2 0.159738D+01 0.203407 0.468362 Vib (Bot) 3 0.854677D+00 -0.068198 -0.157031 Vib (Bot) 4 0.736242D+00 -0.132980 -0.306197 Vib (Bot) 5 0.637023D+00 -0.195845 -0.450949 Vib (Bot) 6 0.635705D+00 -0.196744 -0.453020 Vib (Bot) 7 0.576884D+00 -0.238912 -0.550115 Vib (Bot) 8 0.440057D+00 -0.356491 -0.820852 Vib (Bot) 9 0.381093D+00 -0.418968 -0.964711 Vib (Bot) 10 0.375395D+00 -0.425512 -0.979777 Vib (Bot) 11 0.332645D+00 -0.478019 -1.100679 Vib (Bot) 12 0.297373D+00 -0.526699 -1.212769 Vib (Bot) 13 0.257814D+00 -0.588693 -1.355517 Vib (V=0) 0.108042D+03 2.033592 4.682518 Vib (V=0) 1 0.457324D+01 0.660224 1.520223 Vib (V=0) 2 0.217380D+01 0.337220 0.776477 Vib (V=0) 3 0.149019D+01 0.173241 0.398903 Vib (V=0) 4 0.138997D+01 0.143006 0.329284 Vib (V=0) 5 0.130981D+01 0.117210 0.269885 Vib (V=0) 6 0.130878D+01 0.116866 0.269094 Vib (V=0) 7 0.126341D+01 0.101544 0.233814 Vib (V=0) 8 0.116607D+01 0.066725 0.153640 Vib (V=0) 9 0.112867D+01 0.052569 0.121044 Vib (V=0) 10 0.112524D+01 0.051244 0.117994 Vib (V=0) 11 0.110054D+01 0.041607 0.095804 Vib (V=0) 12 0.108175D+01 0.034126 0.078578 Vib (V=0) 13 0.106255D+01 0.026351 0.060676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857188D+06 5.933076 13.661412 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020992 -0.000016302 -0.000027902 2 6 -0.000041144 0.000060236 0.000033255 3 6 0.000038223 0.000021900 0.000043966 4 6 0.000008715 -0.000058398 -0.000054956 5 6 -0.000014491 0.000036016 0.000035271 6 6 0.000040153 0.000008052 0.000016808 7 1 0.000001988 0.000007890 0.000006390 8 1 -0.000012422 -0.000000726 -0.000007201 9 1 0.000004753 -0.000002993 -0.000003498 10 1 -0.000013124 -0.000007020 -0.000002619 11 8 -0.000003524 -0.000032621 -0.000008333 12 8 0.000074914 0.000044810 -0.000112569 13 16 -0.000099041 -0.000143423 -0.000031042 14 6 0.000035572 0.000008427 -0.000084643 15 1 -0.000010978 -0.000026922 0.000026208 16 1 -0.000028362 -0.000016712 -0.000014119 17 6 0.000007188 0.000103163 0.000182460 18 1 0.000011395 -0.000000705 -0.000003253 19 1 0.000021174 0.000015329 0.000005777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182460 RMS 0.000048219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000187223 RMS 0.000029306 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 --- 0.00177 0.00722 0.01182 0.01237 0.01414 Eigenvalues --- 0.01845 0.02245 0.02560 0.02769 0.02791 Eigenvalues --- 0.03024 0.03243 0.03671 0.03866 0.05665 Eigenvalues --- 0.06276 0.06863 0.07149 0.08473 0.08950 Eigenvalues --- 0.09820 0.10761 0.10944 0.10968 0.11895 Eigenvalues --- 0.14884 0.15374 0.15469 0.16241 0.16473 Eigenvalues --- 0.16870 0.22856 0.23381 0.25120 0.25310 Eigenvalues --- 0.26065 0.26399 0.26488 0.27596 0.28081 Eigenvalues --- 0.28475 0.36519 0.38580 0.39708 0.45790 Eigenvalues --- 0.50796 0.51637 0.53725 0.54486 0.66194 Eigenvalues --- 0.72787 Angle between quadratic step and forces= 57.11 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029028 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65019 -0.00001 0.00000 -0.00016 -0.00016 2.65004 R2 2.63751 0.00002 0.00000 0.00016 0.00016 2.63767 R3 2.05869 0.00000 0.00000 0.00002 0.00002 2.05870 R4 2.63258 0.00008 0.00000 0.00022 0.00022 2.63280 R5 2.05679 0.00001 0.00000 0.00004 0.00004 2.05683 R6 2.68202 0.00001 0.00000 -0.00015 -0.00015 2.68187 R7 2.81653 0.00010 0.00000 0.00021 0.00021 2.81674 R8 2.63258 0.00005 0.00000 0.00022 0.00022 2.63280 R9 2.81689 -0.00002 0.00000 -0.00015 -0.00015 2.81674 R10 2.65019 -0.00001 0.00000 -0.00016 -0.00016 2.65004 R11 2.05683 0.00000 0.00000 0.00000 0.00000 2.05683 R12 2.05873 -0.00001 0.00000 -0.00003 -0.00003 2.05870 R13 2.73340 0.00003 0.00000 -0.00003 -0.00003 2.73338 R14 2.73310 0.00012 0.00000 0.00027 0.00027 2.73338 R15 4.98747 0.00003 0.00000 -0.00013 -0.00013 4.98733 R16 3.36195 0.00019 0.00000 0.00084 0.00084 3.36278 R17 2.09762 -0.00003 0.00000 -0.00015 -0.00015 2.09747 R18 2.09735 0.00003 0.00000 0.00012 0.00012 2.09747 R19 2.09743 0.00001 0.00000 0.00004 0.00004 2.09747 R20 2.09760 0.00000 0.00000 -0.00013 -0.00013 2.09747 A1 2.10256 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08620 0.00001 0.00000 0.00013 0.00013 2.08634 A3 2.09442 -0.00001 0.00000 -0.00015 -0.00015 2.09428 A4 2.08392 0.00000 0.00000 0.00000 0.00000 2.08393 A5 2.09761 0.00000 0.00000 0.00006 0.00006 2.09768 A6 2.10165 0.00000 0.00000 -0.00007 -0.00007 2.10158 A7 2.09669 -0.00002 0.00000 0.00000 0.00000 2.09669 A8 2.17197 0.00001 0.00000 0.00000 0.00000 2.17197 A9 2.01453 0.00001 0.00000 -0.00001 -0.00001 2.01453 A10 2.09673 -0.00001 0.00000 -0.00004 -0.00004 2.09669 A11 2.01430 0.00003 0.00000 0.00022 0.00022 2.01453 A12 2.17216 -0.00003 0.00000 -0.00019 -0.00019 2.17197 A13 2.08389 0.00001 0.00000 0.00004 0.00004 2.08393 A14 2.10173 -0.00001 0.00000 -0.00015 -0.00015 2.10158 A15 2.09757 0.00000 0.00000 0.00011 0.00011 2.09768 A16 2.10259 0.00000 0.00000 -0.00002 -0.00002 2.10257 A17 2.09442 -0.00001 0.00000 -0.00014 -0.00014 2.09428 A18 2.08618 0.00001 0.00000 0.00016 0.00016 2.08634 A19 0.68940 0.00002 0.00000 0.00009 0.00009 0.68949 A20 2.07458 -0.00001 0.00000 0.00005 0.00005 2.07463 A21 1.90845 0.00003 0.00000 0.00022 0.00022 1.90867 A22 1.90883 0.00001 0.00000 -0.00016 -0.00016 1.90867 A23 2.01450 0.00001 0.00000 -0.00016 -0.00016 2.01434 A24 1.94735 0.00000 0.00000 -0.00003 -0.00003 1.94732 A25 1.42008 0.00000 0.00000 -0.00004 -0.00004 1.42004 A26 1.81697 -0.00002 0.00000 -0.00024 -0.00024 1.81673 A27 1.83723 -0.00002 0.00000 -0.00016 -0.00016 1.83707 A28 1.94727 -0.00001 0.00000 0.00005 0.00005 1.94732 A29 1.94701 0.00002 0.00000 0.00031 0.00031 1.94732 A30 1.95976 0.00001 0.00000 -0.00036 -0.00036 1.95940 A31 1.95911 0.00001 0.00000 0.00028 0.00028 1.95940 A32 1.81683 -0.00001 0.00000 -0.00010 -0.00010 1.81673 A33 3.76433 -0.00001 0.00000 -0.00027 -0.00027 3.76405 A34 3.23706 -0.00001 0.00000 -0.00028 -0.00028 3.23677 A35 2.10243 0.00000 0.00000 -0.00005 -0.00005 2.10238 A36 2.19084 -0.00001 0.00000 0.00032 0.00032 2.19116 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14152 0.00000 0.00000 -0.00007 -0.00007 3.14159 D3 -3.14155 0.00000 0.00000 -0.00005 -0.00005 -3.14159 D4 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D5 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D6 3.14134 0.00000 0.00000 0.00025 0.00025 -3.14159 D7 3.14149 0.00000 0.00000 0.00011 0.00011 -3.14159 D8 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D9 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D10 -3.14144 0.00001 0.00000 -0.00015 -0.00015 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00009 0.00001 0.00000 -0.00009 -0.00009 0.00000 D13 -0.00007 -0.00001 0.00000 0.00007 0.00007 0.00000 D14 3.14138 0.00000 0.00000 0.00021 0.00021 -3.14159 D15 3.14144 -0.00001 0.00000 0.00015 0.00015 -3.14159 D16 -0.00030 -0.00001 0.00000 0.00030 0.00030 0.00000 D17 2.59223 -0.00001 0.00000 -0.00038 -0.00038 2.59186 D18 -1.01195 -0.00001 0.00000 -0.00005 -0.00005 -1.01201 D19 -0.54927 0.00000 0.00000 -0.00047 -0.00047 -0.54974 D20 2.12973 0.00000 0.00000 -0.00014 -0.00014 2.12959 D21 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 D22 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D23 -3.14143 0.00000 0.00000 -0.00017 -0.00017 3.14159 D24 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D25 0.00017 -0.00002 0.00000 -0.00017 -0.00017 0.00000 D26 2.13027 -0.00002 0.00000 -0.00068 -0.00068 2.12959 D27 -2.12901 -0.00003 0.00000 -0.00058 -0.00058 -2.12959 D28 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D29 -1.01148 -0.00001 0.00000 -0.00053 -0.00053 -1.01201 D30 1.01243 -0.00002 0.00000 -0.00043 -0.00043 1.01201 D31 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D32 -3.14135 -0.00001 0.00000 -0.00024 -0.00024 3.14159 D33 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 D34 0.00028 0.00000 0.00000 -0.00028 -0.00028 0.00000 D35 2.20783 -0.00001 0.00000 0.00010 0.00010 2.20793 D36 -1.86762 0.00004 0.00000 0.00030 0.00030 -1.86732 D37 1.34536 -0.00001 0.00000 0.00048 0.00048 1.34584 D38 -3.02065 0.00000 0.00000 0.00057 0.00057 -3.02009 D39 -1.99166 -0.00001 0.00000 -0.00023 -0.00023 -1.99189 D40 2.16952 0.00000 0.00000 0.00002 0.00002 2.16954 D41 0.12965 0.00000 0.00000 0.00020 0.00020 0.12985 D42 1.99223 -0.00004 0.00000 -0.00034 -0.00034 1.99189 D43 -0.12977 -0.00002 0.00000 -0.00008 -0.00008 -0.12985 D44 -2.16964 -0.00002 0.00000 0.00010 0.00010 -2.16954 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-1.819255D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4024 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3957 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4193 -DE/DX = 0.0 ! ! R7 R(3,14) 1.4904 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3931 -DE/DX = 0.0 ! ! R9 R(4,17) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4024 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0894 -DE/DX = 0.0 ! ! R13 R(11,13) 1.4465 -DE/DX = 0.0 ! ! R14 R(12,13) 1.4463 -DE/DX = 0.0001 ! ! R15 R(12,14) 2.6393 -DE/DX = 0.0 ! ! R16 R(13,17) 1.7791 -DE/DX = 0.0002 ! ! R17 R(14,15) 1.11 -DE/DX = 0.0 ! ! R18 R(14,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1099 -DE/DX = 0.0 ! ! R20 R(17,19) 1.11 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4676 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.5307 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0017 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.4 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.1843 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.4157 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1314 -DE/DX = 0.0 ! ! A8 A(2,3,14) 124.4445 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.4241 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1337 -DE/DX = 0.0 ! ! A11 A(3,4,17) 115.4109 -DE/DX = 0.0 ! ! A12 A(5,4,17) 124.4553 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3978 -DE/DX = 0.0 ! ! A14 A(4,5,9) 120.4205 -DE/DX = 0.0 ! ! A15 A(6,5,9) 120.1817 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4694 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0015 -DE/DX = 0.0 ! ! A18 A(5,6,10) 119.5291 -DE/DX = 0.0 ! ! A19 A(13,12,14) 39.4995 -DE/DX = 0.0 ! ! A20 A(11,13,12) 118.8647 -DE/DX = 0.0 ! ! A21 A(11,13,17) 109.3462 -DE/DX = 0.0 ! ! A22 A(12,13,17) 109.3681 -DE/DX = 0.0 ! ! A23 A(3,14,12) 115.4225 -DE/DX = 0.0 ! ! A24 A(3,14,16) 111.5751 -DE/DX = 0.0 ! ! A25 A(12,14,15) 81.3647 -DE/DX = 0.0 ! ! A26 A(15,14,16) 104.105 -DE/DX = 0.0 ! ! A27 A(4,17,13) 105.2657 -DE/DX = 0.0 ! ! A28 A(4,17,18) 111.5704 -DE/DX = 0.0 ! ! A29 A(4,17,19) 111.5556 -DE/DX = 0.0 ! ! A30 A(13,17,18) 112.2859 -DE/DX = 0.0 ! ! A31 A(13,17,19) 112.249 -DE/DX = 0.0 ! ! A32 A(18,17,19) 104.097 -DE/DX = 0.0 ! ! A33 L(3,14,15,16,-1) 215.68 -DE/DX = 0.0 ! ! A34 L(12,14,16,15,-1) 185.4697 -DE/DX = 0.0 ! ! A35 L(3,14,15,16,-2) 120.4604 -DE/DX = 0.0 ! ! A36 L(12,14,16,15,-2) 125.526 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0006 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.0039 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9973 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.004 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -180.0145 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -180.0061 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0166 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 180.0086 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) 0.0053 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0038 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) -180.0121 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -180.0087 -DE/DX = 0.0 ! ! D16 D(14,3,4,17) -0.0171 -DE/DX = 0.0 ! ! D17 D(2,3,14,12) 148.5241 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -57.9807 -DE/DX = 0.0 ! ! D19 D(4,3,14,12) -31.4707 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 122.0245 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0004 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.9982 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) 180.0096 -DE/DX = 0.0 ! ! D24 D(17,4,5,9) 0.0074 -DE/DX = 0.0 ! ! D25 D(3,4,17,13) 0.0095 -DE/DX = 0.0 ! ! D26 D(3,4,17,18) 122.0554 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) -121.983 -DE/DX = 0.0 ! ! D28 D(5,4,17,13) 180.0007 -DE/DX = 0.0 ! ! D29 D(5,4,17,18) -57.9534 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) 58.0082 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.0034 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) 180.0139 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 180.0056 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) 0.0161 -DE/DX = 0.0 ! ! D35 D(14,12,13,11) 126.4994 -DE/DX = 0.0 ! ! D36 D(14,12,13,17) -107.0068 -DE/DX = 0.0 ! ! D37 D(13,12,14,3) 77.0833 -DE/DX = 0.0 ! ! D38 D(13,12,14,15) -173.0707 -DE/DX = 0.0 ! ! D39 D(11,13,17,4) -114.114 -DE/DX = 0.0 ! ! D40 D(11,13,17,18) 124.3045 -DE/DX = 0.0 ! ! D41 D(11,13,17,19) 7.4284 -DE/DX = 0.0 ! ! D42 D(12,13,17,4) 114.1463 -DE/DX = 0.0 ! ! D43 D(12,13,17,18) -7.4352 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 10:14:51 2018.