Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5052. 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 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-al der\endo\Product\EndoProd_optfreq_Min_PM6_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfpri nt pop=full ---------------------------------------------------------------------- 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; -------------------------- EndoProd_optfreq_Min_PM6_1 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.54713 -0.32569 0.86396 C -0.80432 0.96496 0.3466 H -1.25589 -2.37604 0.96203 C -1.46096 -1.37946 0.57446 C -1.9539 1.18506 -0.46042 C -2.82186 0.14714 -0.73686 C -2.56791 -1.14609 -0.21483 H -2.13243 2.17856 -0.86994 H -3.69818 0.30369 -1.36211 H -3.25696 -1.95618 -0.45409 O 1.57215 1.23223 -0.35135 O 1.75799 -1.36024 -1.13381 S 1.99097 -0.27793 -0.20978 C 0.74981 -0.60781 1.4442 H 1.15117 0.10795 2.16092 H 0.91367 -1.6203 1.807 C 0.27973 1.93897 0.42786 H 0.76011 2.0971 1.39896 H 0.17374 2.8613 -0.14743 Add virtual bond connecting atoms C17 and O11 Dist= 3.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4141 estimate D2E/DX2 ! ! R2 R(1,4) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.4486 estimate D2E/DX2 ! ! R4 R(2,5) 1.4217 estimate D2E/DX2 ! ! R5 R(2,17) 1.4596 estimate D2E/DX2 ! ! R6 R(3,4) 1.0888 estimate D2E/DX2 ! ! R7 R(4,7) 1.3794 estimate D2E/DX2 ! ! R8 R(5,6) 1.381 estimate D2E/DX2 ! ! R9 R(5,8) 1.0893 estimate D2E/DX2 ! ! R10 R(6,7) 1.4175 estimate D2E/DX2 ! ! R11 R(6,9) 1.0878 estimate D2E/DX2 ! ! R12 R(7,10) 1.0901 estimate D2E/DX2 ! ! R13 R(11,13) 1.5735 estimate D2E/DX2 ! ! R14 R(11,17) 1.6664 estimate D2E/DX2 ! ! R15 R(12,13) 1.4421 estimate D2E/DX2 ! ! R16 R(14,15) 1.0895 estimate D2E/DX2 ! ! R17 R(14,16) 1.0879 estimate D2E/DX2 ! ! R18 R(17,18) 1.0949 estimate D2E/DX2 ! ! R19 R(17,19) 1.0922 estimate D2E/DX2 ! ! A1 A(2,1,4) 118.9561 estimate D2E/DX2 ! ! A2 A(2,1,14) 119.1541 estimate D2E/DX2 ! ! A3 A(4,1,14) 120.7753 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.7391 estimate D2E/DX2 ! ! A5 A(1,2,17) 116.976 estimate D2E/DX2 ! ! A6 A(5,2,17) 121.9263 estimate D2E/DX2 ! ! A7 A(1,4,3) 118.9422 estimate D2E/DX2 ! ! A8 A(1,4,7) 120.3922 estimate D2E/DX2 ! ! A9 A(3,4,7) 120.6424 estimate D2E/DX2 ! ! A10 A(2,5,6) 120.3636 estimate D2E/DX2 ! ! A11 A(2,5,8) 119.1518 estimate D2E/DX2 ! ! A12 A(6,5,8) 120.478 estimate D2E/DX2 ! ! A13 A(5,6,7) 119.9577 estimate D2E/DX2 ! ! A14 A(5,6,9) 120.8778 estimate D2E/DX2 ! ! A15 A(7,6,9) 119.1612 estimate D2E/DX2 ! ! A16 A(4,7,6) 120.5853 estimate D2E/DX2 ! ! A17 A(4,7,10) 120.4717 estimate D2E/DX2 ! ! A18 A(6,7,10) 118.9409 estimate D2E/DX2 ! ! A19 A(13,11,17) 124.8462 estimate D2E/DX2 ! ! A20 A(11,13,12) 128.2911 estimate D2E/DX2 ! ! A21 A(1,14,15) 117.734 estimate D2E/DX2 ! ! A22 A(1,14,16) 116.7237 estimate D2E/DX2 ! ! A23 A(15,14,16) 109.6656 estimate D2E/DX2 ! ! A24 A(2,17,11) 105.4842 estimate D2E/DX2 ! ! A25 A(2,17,18) 118.1384 estimate D2E/DX2 ! ! A26 A(2,17,19) 117.5246 estimate D2E/DX2 ! ! A27 A(11,17,18) 97.7997 estimate D2E/DX2 ! ! A28 A(11,17,19) 100.7847 estimate D2E/DX2 ! ! A29 A(18,17,19) 112.8162 estimate D2E/DX2 ! ! D1 D(4,1,2,5) -0.7004 estimate D2E/DX2 ! ! D2 D(4,1,2,17) -167.6537 estimate D2E/DX2 ! ! D3 D(14,1,2,5) 167.3296 estimate D2E/DX2 ! ! D4 D(14,1,2,17) 0.3762 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 179.2071 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 0.9495 estimate D2E/DX2 ! ! D7 D(14,1,4,3) 11.377 estimate D2E/DX2 ! ! D8 D(14,1,4,7) -166.8805 estimate D2E/DX2 ! ! D9 D(2,1,14,15) 47.8595 estimate D2E/DX2 ! ! D10 D(2,1,14,16) -178.4799 estimate D2E/DX2 ! ! D11 D(4,1,14,15) -144.3341 estimate D2E/DX2 ! ! D12 D(4,1,14,16) -10.6736 estimate D2E/DX2 ! ! D13 D(1,2,5,6) 0.2436 estimate D2E/DX2 ! ! D14 D(1,2,5,8) -178.8227 estimate D2E/DX2 ! ! D15 D(17,2,5,6) 166.5317 estimate D2E/DX2 ! ! D16 D(17,2,5,8) -12.5345 estimate D2E/DX2 ! ! D17 D(1,2,17,11) 56.1683 estimate D2E/DX2 ! ! D18 D(1,2,17,18) -51.7616 estimate D2E/DX2 ! ! D19 D(1,2,17,19) 167.472 estimate D2E/DX2 ! ! D20 D(5,2,17,11) -110.4788 estimate D2E/DX2 ! ! D21 D(5,2,17,18) 141.5913 estimate D2E/DX2 ! ! D22 D(5,2,17,19) 0.8249 estimate D2E/DX2 ! ! D23 D(1,4,7,6) -0.7326 estimate D2E/DX2 ! ! D24 D(1,4,7,10) 178.7355 estimate D2E/DX2 ! ! D25 D(3,4,7,6) -178.9603 estimate D2E/DX2 ! ! D26 D(3,4,7,10) 0.5078 estimate D2E/DX2 ! ! D27 D(2,5,6,7) -0.0129 estimate D2E/DX2 ! ! D28 D(2,5,6,9) -179.3392 estimate D2E/DX2 ! ! D29 D(8,5,6,7) 179.0408 estimate D2E/DX2 ! ! D30 D(8,5,6,9) -0.2854 estimate D2E/DX2 ! ! D31 D(5,6,7,4) 0.2601 estimate D2E/DX2 ! ! D32 D(5,6,7,10) -179.216 estimate D2E/DX2 ! ! D33 D(9,6,7,4) 179.5979 estimate D2E/DX2 ! ! D34 D(9,6,7,10) 0.1218 estimate D2E/DX2 ! ! D35 D(17,11,13,12) 102.4229 estimate D2E/DX2 ! ! D36 D(13,11,17,2) -41.7257 estimate D2E/DX2 ! ! D37 D(13,11,17,18) 80.407 estimate D2E/DX2 ! ! D38 D(13,11,17,19) -164.4723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547134 -0.325685 0.863962 2 6 0 -0.804320 0.964956 0.346602 3 1 0 -1.255888 -2.376042 0.962025 4 6 0 -1.460955 -1.379458 0.574458 5 6 0 -1.953895 1.185060 -0.460418 6 6 0 -2.821864 0.147137 -0.736856 7 6 0 -2.567913 -1.146088 -0.214833 8 1 0 -2.132433 2.178562 -0.869943 9 1 0 -3.698177 0.303685 -1.362114 10 1 0 -3.256959 -1.956182 -0.454090 11 8 0 1.572147 1.232233 -0.351353 12 8 0 1.757994 -1.360244 -1.133812 13 16 0 1.990969 -0.277927 -0.209784 14 6 0 0.749810 -0.607814 1.444200 15 1 0 1.151170 0.107948 2.160924 16 1 0 0.913674 -1.620295 1.806995 17 6 0 0.279732 1.938965 0.427857 18 1 0 0.760106 2.097102 1.398964 19 1 0 0.173738 2.861302 -0.147426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414058 0.000000 3 H 2.171615 3.427087 0.000000 4 C 1.424542 2.445274 1.088779 0.000000 5 C 2.452613 1.421707 3.897692 2.809041 0.000000 6 C 2.821449 2.431706 3.421244 2.429426 1.380968 7 C 2.433189 2.807486 2.149230 1.379419 2.423135 8 H 3.433781 2.171798 4.986868 3.898292 1.089327 9 H 3.909040 3.425113 4.306662 3.404180 2.152300 10 H 3.426213 3.897383 2.487157 2.148523 3.400797 11 O 2.897490 2.491219 4.768898 4.108256 3.528044 12 O 3.221029 3.763460 3.808919 3.644199 4.550841 13 S 2.756298 3.109335 4.039468 3.707315 4.214867 14 C 1.448564 2.468531 2.716974 2.497873 3.761913 15 H 2.180455 2.801815 3.660805 3.398889 4.203931 16 H 2.167784 3.430419 2.447882 2.686264 4.608051 17 C 2.450007 1.459611 4.611155 3.750122 2.519225 18 H 2.804461 2.199238 4.925867 4.207064 3.413931 19 H 3.420446 2.190157 5.541163 4.601889 2.726641 6 7 8 9 10 6 C 0.000000 7 C 1.417544 0.000000 8 H 2.149352 3.416447 0.000000 9 H 1.087832 2.166932 2.491777 0.000000 10 H 2.166383 1.090083 4.305067 2.475112 0.000000 11 O 4.542398 4.776520 3.858547 5.446114 5.787643 12 O 4.837858 4.427624 5.265757 5.708816 5.095774 13 S 4.860231 4.640812 4.844852 5.833740 5.515159 14 C 4.252506 3.748255 4.628874 5.337679 4.634199 15 H 4.917689 4.587854 4.925002 5.997189 5.525444 16 H 4.852756 4.053900 5.556625 5.917273 4.755997 17 C 3.766577 4.247315 2.749588 4.658529 5.334621 18 H 4.603759 4.919180 3.677140 5.542218 5.999978 19 H 4.085064 4.855962 2.511292 4.796728 5.922151 11 12 13 14 15 11 O 0.000000 12 O 2.714354 0.000000 13 S 1.573543 1.442052 0.000000 14 C 2.699263 2.868577 2.094031 0.000000 15 H 2.784380 3.657746 2.544488 1.089540 0.000000 16 H 3.637165 3.070643 2.651398 1.087929 1.780026 17 C 1.666426 3.938128 2.872199 2.782087 2.667499 18 H 2.114478 4.400452 3.121515 2.705314 2.165698 19 H 2.156618 4.615655 3.627806 3.860039 3.723548 16 17 18 19 16 H 0.000000 17 C 3.869397 0.000000 18 H 3.742875 1.094904 0.000000 19 H 4.944894 1.092195 1.821854 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494629 -0.344946 0.847002 2 6 0 -0.743913 0.959213 0.360599 3 1 0 -1.229298 -2.387297 0.917557 4 6 0 -1.428036 -1.380430 0.554013 5 6 0 -1.905408 1.210847 -0.419695 6 6 0 -2.792512 0.190336 -0.700184 7 6 0 -2.546410 -1.116458 -0.209109 8 1 0 -2.078081 2.214726 -0.805757 9 1 0 -3.678255 0.371126 -1.305290 10 1 0 -3.250832 -1.912333 -0.451297 11 8 0 1.622380 1.209067 -0.377239 12 8 0 1.758057 -1.369250 -1.214849 13 16 0 2.023169 -0.309071 -0.273972 14 6 0 0.809068 -0.655943 1.396538 15 1 0 1.233608 0.039761 2.119630 16 1 0 0.965930 -1.677653 1.735790 17 6 0 0.354660 1.916923 0.440564 18 1 0 0.855391 2.048961 1.405266 19 1 0 0.250413 2.852056 -0.114007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7266837 0.8378580 0.7037127 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.934714030442 -0.651853118202 1.600602234713 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.405791117598 1.812649955660 0.681434059738 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 H3 Shell 3 S 6 bf 9 - 9 -2.323036368446 -4.511336728844 1.733930511537 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 C4 Shell 4 SP 6 bf 10 - 13 -2.698596892821 -2.608635356305 1.046932653100 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -3.600698968348 2.288169958023 -0.793107950274 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -5.277083122896 0.359682247705 -1.323155318403 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -4.812017895556 -2.109800065908 -0.395159425409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.927003200965 4.185225715603 -1.522660945908 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 -6.950894855900 0.701327438984 -2.466639964982 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 -6.143181439197 -3.613784897607 -0.852827760834 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 3.065853898906 2.284805019338 -0.712878963939 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 3.322246697907 -2.587508318343 -2.295732392907 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 3.823234988950 -0.584058851391 -0.517732235688 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 1.528917795692 -1.239551811580 2.639074542984 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 2.331181599949 0.075136974774 4.005519382354 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 1.825343801572 -3.170304483136 3.280167553848 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 0.670210909928 3.622458954138 0.832544605806 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 1.616454344579 3.871974318297 2.655567540307 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 0.473211452956 5.389605095023 -0.215442104085 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9135939545 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) = -0.395730940990E-01 A.U. after 22 cycles NFock= 21 Conv=0.52D-08 -V/T= 0.9988 ********************************************************************** 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 -- -1.14655 -1.10314 -1.05858 -0.99907 -0.98296 Alpha occ. eigenvalues -- -0.90313 -0.85941 -0.78587 -0.77484 -0.71433 Alpha occ. eigenvalues -- -0.63590 -0.61071 -0.60063 -0.58051 -0.55277 Alpha occ. eigenvalues -- -0.53771 -0.52510 -0.51365 -0.50088 -0.49696 Alpha occ. eigenvalues -- -0.47782 -0.46648 -0.44890 -0.43938 -0.41813 Alpha occ. eigenvalues -- -0.40123 -0.36213 -0.35027 -0.30954 Alpha virt. eigenvalues -- -0.01546 -0.00708 0.00874 0.02331 0.05492 Alpha virt. eigenvalues -- 0.08970 0.10284 0.13500 0.14501 0.16868 Alpha virt. eigenvalues -- 0.16946 0.17444 0.17656 0.18514 0.19475 Alpha virt. eigenvalues -- 0.19732 0.20350 0.20816 0.21217 0.22166 Alpha virt. eigenvalues -- 0.22571 0.22838 0.23270 0.24313 0.25243 Alpha virt. eigenvalues -- 0.26154 0.26936 0.29663 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.14655 -1.10314 -1.05858 -0.99907 -0.98296 1 1 C 1S 0.16975 0.37280 -0.00793 -0.25024 -0.32806 2 1PX 0.03667 -0.06196 0.10663 -0.10598 -0.03229 3 1PY 0.01397 0.04790 0.05015 -0.08978 0.17821 4 1PZ -0.02097 -0.06015 0.03056 -0.02785 -0.04530 5 2 C 1S 0.13243 0.39465 0.03064 -0.29528 0.23707 6 1PX 0.02950 -0.02468 0.13253 -0.12995 -0.05854 7 1PY -0.03681 -0.07508 0.04812 -0.02200 0.18760 8 1PZ 0.00356 -0.01665 0.03146 -0.05863 -0.10467 9 3 H 1S 0.02699 0.08744 -0.05254 0.02975 -0.16824 10 4 C 1S 0.08160 0.30342 -0.17601 0.10617 -0.36927 11 1PX 0.02239 -0.00601 0.05685 -0.13665 -0.05977 12 1PY 0.03371 0.11384 -0.03745 -0.01706 -0.02469 13 1PZ -0.00281 -0.03617 0.04196 -0.07637 -0.02467 14 5 C 1S 0.06121 0.32023 -0.15509 0.06035 0.39504 15 1PX 0.01995 0.03966 0.04803 -0.13195 0.02086 16 1PY -0.02145 -0.10051 0.07357 -0.08182 0.00503 17 1PZ 0.01357 0.04669 0.00379 -0.05684 0.00699 18 6 C 1S 0.04503 0.28738 -0.23413 0.30498 0.20602 19 1PX 0.02120 0.09836 -0.04869 0.01523 0.05021 20 1PY -0.00238 -0.01198 0.02497 -0.06484 0.12792 21 1PZ 0.01258 0.06298 -0.03796 0.02700 -0.00331 22 7 C 1S 0.04918 0.28700 -0.24142 0.32655 -0.12267 23 1PX 0.02120 0.07749 -0.03649 -0.00069 -0.08961 24 1PY 0.01457 0.08006 -0.05349 0.05648 0.08931 25 1PZ 0.00775 0.02679 -0.00974 -0.01375 -0.07774 26 8 H 1S 0.01700 0.09717 -0.04213 0.00865 0.18186 27 9 H 1S 0.01041 0.08062 -0.07714 0.12048 0.08578 28 10 H 1S 0.01172 0.08094 -0.08024 0.13015 -0.05139 29 11 O 1S 0.24780 0.10724 0.62850 0.43228 0.05532 30 1PX -0.00842 -0.04759 -0.03728 0.09218 -0.05828 31 1PY -0.15347 0.01253 -0.12424 -0.14468 0.04951 32 1PZ 0.01294 0.04103 0.07812 -0.03016 0.01411 33 12 O 1S 0.54606 -0.27766 -0.33371 -0.10254 0.11826 34 1PX 0.03039 -0.02666 -0.03153 -0.00065 0.01325 35 1PY 0.22125 -0.08362 -0.04675 0.01557 0.02202 36 1PZ 0.18641 -0.07192 -0.06513 -0.02186 0.00441 37 13 S 1S 0.58753 -0.12660 0.10864 0.12680 -0.02626 38 1PX -0.14713 -0.01212 -0.06395 0.00382 0.02562 39 1PY -0.10194 0.12185 0.31149 0.19584 -0.02110 40 1PZ -0.16168 0.11050 0.10802 -0.03617 -0.07704 41 1D 0 -0.00255 -0.00559 -0.02486 -0.02227 0.00065 42 1D+1 0.00948 -0.00952 -0.00968 0.00465 0.00846 43 1D-1 0.06281 -0.02895 -0.03092 -0.01078 0.01466 44 1D+2 -0.05553 0.01746 -0.01473 -0.03128 -0.00553 45 1D-2 0.00349 -0.01037 -0.02928 -0.01675 -0.00016 46 14 C 1S 0.16260 0.13716 0.10563 -0.22944 -0.31050 47 1PX -0.00324 -0.08170 0.01111 0.07785 0.09400 48 1PY 0.02133 0.03505 0.04796 -0.03512 0.02106 49 1PZ -0.07002 -0.02375 -0.01433 0.00852 0.02294 50 15 H 1S 0.06243 0.05862 0.06724 -0.10418 -0.10926 51 16 H 1S 0.05820 0.04274 0.02391 -0.08438 -0.14570 52 17 C 1S 0.08376 0.20528 0.21674 -0.30522 0.27951 53 1PX -0.00209 -0.04869 0.06457 0.09968 -0.06728 54 1PY -0.05200 -0.07080 -0.06340 0.03487 0.00390 55 1PZ -0.00467 -0.00735 -0.02071 -0.04046 -0.03457 56 18 H 1S 0.03841 0.08121 0.10583 -0.13363 0.09250 57 19 H 1S 0.02164 0.07292 0.07531 -0.11745 0.14352 6 7 8 9 10 O O O O O Eigenvalues -- -0.90313 -0.85941 -0.78587 -0.77484 -0.71433 1 1 C 1S -0.12431 -0.15409 -0.01986 -0.27032 0.13863 2 1PX -0.11996 0.23472 0.01416 0.00187 -0.10891 3 1PY -0.01757 -0.02883 0.28843 -0.16144 -0.14053 4 1PZ -0.04594 0.11905 -0.07768 0.01938 -0.04825 5 2 C 1S 0.00321 -0.22790 0.26399 -0.04215 -0.17487 6 1PX 0.15860 0.14854 0.07635 -0.11077 0.12263 7 1PY 0.11764 0.10727 -0.06959 0.26868 -0.05405 8 1PZ 0.03727 0.04622 0.07442 -0.13812 0.09033 9 3 H 1S 0.11401 -0.06944 -0.16749 0.18733 0.06409 10 4 C 1S 0.26224 -0.20170 -0.21742 0.22589 0.13480 11 1PX -0.15361 -0.08301 -0.14635 -0.10232 0.20106 12 1PY -0.05109 -0.06586 0.05878 -0.18339 0.06860 13 1PZ -0.07683 -0.04037 -0.10590 -0.02164 0.09992 14 5 C 1S -0.30696 -0.11252 -0.20246 0.24066 -0.10110 15 1PX 0.08382 -0.17003 0.14427 0.07617 -0.21322 16 1PY 0.04170 -0.03903 -0.05808 0.17787 -0.08263 17 1PZ 0.03468 -0.09787 0.10790 -0.00127 -0.10890 18 6 C 1S -0.17188 0.34052 -0.04591 -0.20438 0.20609 19 1PX -0.04606 -0.10502 -0.03678 0.07903 -0.07092 20 1PY -0.20607 -0.10902 -0.22800 0.10267 0.12107 21 1PZ 0.02405 -0.03799 0.03760 0.02091 -0.07575 22 7 C 1S 0.31727 0.22706 0.21187 0.04324 -0.21807 23 1PX 0.06044 -0.16121 -0.09686 0.11409 0.05633 24 1PY -0.12028 0.08235 0.00892 -0.19033 0.14160 25 1PZ 0.07018 -0.12314 -0.06203 0.11844 -0.00430 26 8 H 1S -0.13010 -0.03400 -0.16083 0.20074 -0.04857 27 9 H 1S -0.08243 0.20385 -0.03737 -0.12673 0.16797 28 10 H 1S 0.16091 0.14342 0.13581 0.04268 -0.18557 29 11 O 1S 0.09187 -0.12691 -0.29323 -0.22756 -0.21918 30 1PX -0.12047 -0.07425 0.09753 0.06953 0.01360 31 1PY 0.14308 0.07148 -0.25867 -0.15409 -0.11160 32 1PZ 0.05043 0.08221 -0.02064 0.00215 0.05409 33 12 O 1S 0.16921 -0.04188 -0.27657 -0.28217 -0.26509 34 1PX 0.00934 -0.00913 0.00988 0.01252 0.02431 35 1PY 0.00050 -0.01706 0.08177 0.07206 0.12615 36 1PZ -0.01095 0.02945 0.05965 0.08739 0.09621 37 13 S 1S -0.12705 0.03609 0.30078 0.31365 0.27438 38 1PX 0.02628 -0.03639 -0.01037 -0.00275 0.00802 39 1PY -0.05381 -0.07365 0.08114 0.02680 0.02602 40 1PZ -0.08246 0.11939 0.04100 0.09331 -0.00998 41 1D 0 0.00406 0.01425 -0.00864 -0.00043 -0.00647 42 1D+1 0.00889 -0.01147 -0.00272 -0.00575 0.00285 43 1D-1 0.01971 -0.00032 -0.01331 -0.01494 0.00311 44 1D+2 0.00212 0.01821 -0.00485 -0.00070 0.00141 45 1D-2 0.00267 0.00583 -0.00973 -0.00178 -0.00247 46 14 C 1S -0.28978 0.38393 -0.11476 0.11458 -0.26238 47 1PX 0.01336 0.07372 0.07267 0.16853 -0.08561 48 1PY -0.00182 0.00829 0.11363 -0.07690 0.01160 49 1PZ 0.00757 0.05734 -0.07284 0.02417 -0.16801 50 15 H 1S -0.12255 0.22498 -0.02716 0.07608 -0.20004 51 16 H 1S -0.12864 0.18826 -0.12372 0.11641 -0.16991 52 17 C 1S 0.40650 0.22691 -0.07595 0.08413 0.21177 53 1PX 0.03502 0.07905 -0.17484 -0.10417 0.06576 54 1PY 0.04037 0.05841 -0.12469 0.10175 0.12769 55 1PZ -0.00668 0.05300 0.07806 0.00286 0.10626 56 18 H 1S 0.18708 0.16249 -0.05176 0.02513 0.17831 57 19 H 1S 0.20125 0.11089 -0.11415 0.09736 0.12987 11 12 13 14 15 O O O O O Eigenvalues -- -0.63590 -0.61071 -0.60063 -0.58051 -0.55277 1 1 C 1S -0.09494 -0.05541 -0.01543 0.22990 0.01481 2 1PX -0.16530 0.01496 -0.13969 0.09435 -0.18837 3 1PY 0.02521 0.24357 -0.06887 -0.02555 0.15806 4 1PZ -0.08758 0.03009 0.13935 0.09848 0.05563 5 2 C 1S -0.09033 -0.03460 0.04292 -0.19014 0.13518 6 1PX -0.18745 0.10346 -0.11676 -0.15056 -0.16385 7 1PY -0.14300 -0.13433 0.15191 -0.12645 -0.11468 8 1PZ -0.04926 0.20150 0.11639 0.06123 0.12658 9 3 H 1S -0.20249 0.07575 0.00166 -0.24184 0.13414 10 4 C 1S -0.04596 0.08014 0.02431 -0.16982 0.02270 11 1PX -0.09277 -0.21755 0.05041 -0.01953 0.02753 12 1PY 0.24847 -0.13272 0.07017 0.22011 -0.12207 13 1PZ -0.11212 -0.05869 0.10394 -0.04639 0.16234 14 5 C 1S -0.01175 0.07236 -0.06734 0.16043 -0.01269 15 1PX 0.02937 -0.24332 0.04183 -0.05022 0.04417 16 1PY -0.26999 -0.01370 -0.04168 0.25783 0.00925 17 1PZ 0.10060 -0.09873 0.13451 -0.05159 0.12963 18 6 C 1S -0.05368 -0.01829 0.05433 -0.18403 0.01071 19 1PX 0.29806 0.06680 -0.04061 0.07593 -0.21680 20 1PY -0.04742 0.27242 -0.09550 -0.03787 0.06449 21 1PZ 0.20445 -0.00475 0.05282 0.08259 -0.07768 22 7 C 1S -0.02019 -0.02591 -0.03640 0.17634 -0.05767 23 1PX 0.21980 0.15391 -0.01871 -0.14816 -0.17833 24 1PY 0.22845 -0.16542 0.15517 -0.14189 -0.14431 25 1PZ 0.08438 0.16136 0.00000 -0.03934 0.00337 26 8 H 1S -0.19423 0.07084 -0.09461 0.27148 -0.03936 27 9 H 1S -0.26231 -0.01381 0.01961 -0.17318 0.16893 28 10 H 1S -0.22516 -0.02305 -0.08657 0.23524 0.12694 29 11 O 1S 0.01538 -0.06399 -0.01801 0.00459 0.15822 30 1PX -0.03577 0.06736 0.42409 0.15899 0.14753 31 1PY 0.15183 -0.10874 -0.24908 0.05578 0.35212 32 1PZ 0.11896 0.18045 -0.18208 -0.00832 0.00247 33 12 O 1S -0.07074 0.15979 0.18519 -0.03743 -0.20710 34 1PX 0.02957 -0.01703 0.06484 0.05012 0.29924 35 1PY 0.00738 -0.10108 -0.04698 0.06514 0.15622 36 1PZ 0.10128 -0.10668 -0.26187 -0.00256 0.24324 37 13 S 1S 0.08621 -0.05245 -0.06941 0.02896 0.09098 38 1PX 0.02603 0.00951 0.17523 0.06429 0.27336 39 1PY -0.10479 0.09521 0.26691 0.02069 -0.21611 40 1PZ 0.10577 0.06155 -0.16273 -0.06395 -0.05225 41 1D 0 0.01185 -0.00680 -0.01296 0.00169 0.01951 42 1D+1 -0.00594 -0.00616 0.00585 -0.00096 -0.00708 43 1D-1 0.01326 0.01234 -0.02406 0.01092 0.04872 44 1D+2 0.00724 -0.01294 -0.04328 -0.00374 -0.01716 45 1D-2 0.01124 -0.01214 -0.01252 0.01069 0.02128 46 14 C 1S 0.06454 -0.03243 0.04669 -0.01506 -0.02693 47 1PX 0.23433 0.08492 -0.01263 -0.25476 0.10708 48 1PY -0.02599 0.29027 -0.05083 0.11645 -0.02254 49 1PZ 0.09250 0.08278 0.26138 -0.10695 0.19789 50 15 H 1S 0.12602 0.17584 0.11980 -0.06761 0.09866 51 16 H 1S 0.08255 -0.16315 0.10350 -0.13478 0.05922 52 17 C 1S 0.03621 -0.01739 0.08371 0.00447 -0.05237 53 1PX 0.23476 0.13775 -0.20985 0.17368 0.11273 54 1PY 0.14922 -0.17038 0.21385 0.29441 0.02052 55 1PZ 0.03291 0.34217 0.23320 0.11589 0.09810 56 18 H 1S 0.12801 0.23595 0.14269 0.15531 0.07984 57 19 H 1S 0.07235 -0.23199 0.09688 0.13537 -0.05623 16 17 18 19 20 O O O O O Eigenvalues -- -0.53771 -0.52510 -0.51365 -0.50088 -0.49696 1 1 C 1S -0.02030 0.03318 0.04154 -0.01489 -0.01104 2 1PX -0.09704 -0.27812 -0.06172 0.02520 -0.21876 3 1PY -0.15381 -0.03433 0.14108 -0.12256 0.01369 4 1PZ -0.09420 -0.10045 -0.13168 0.16822 -0.03233 5 2 C 1S 0.03069 -0.01833 0.00185 -0.05903 -0.00916 6 1PX -0.19581 0.12173 -0.15687 -0.11065 -0.12484 7 1PY 0.02762 0.02982 -0.24963 0.15433 -0.11609 8 1PZ -0.09691 0.05030 -0.09445 -0.08185 0.01125 9 3 H 1S 0.06862 -0.25911 0.05790 0.13672 -0.02522 10 4 C 1S -0.00774 0.07249 0.02053 0.07338 -0.01169 11 1PX 0.23981 -0.04538 0.01704 0.10137 0.05864 12 1PY -0.02068 0.40540 -0.07799 -0.07092 0.07674 13 1PZ 0.10747 -0.09781 -0.01318 0.18254 0.08708 14 5 C 1S 0.04798 -0.06362 -0.04081 0.02487 0.02661 15 1PX 0.19645 -0.00049 0.08099 0.13724 0.01863 16 1PY 0.06088 0.42457 -0.10968 0.10595 0.02260 17 1PZ 0.11905 -0.12082 0.02088 0.09191 0.05696 18 6 C 1S -0.02303 -0.03640 0.00040 0.02769 -0.04009 19 1PX -0.08390 -0.28986 -0.13620 -0.01203 -0.08679 20 1PY -0.16546 -0.09044 0.11823 -0.25872 0.03910 21 1PZ -0.00899 -0.15277 -0.16188 0.11185 -0.01043 22 7 C 1S -0.01129 0.01446 -0.06285 -0.01109 -0.01195 23 1PX -0.20998 0.14985 -0.04147 -0.07270 -0.14277 24 1PY 0.02827 0.09041 -0.19991 0.27637 -0.09820 25 1PZ -0.15998 0.09001 -0.01476 -0.03955 -0.00438 26 8 H 1S 0.00904 0.28811 -0.10381 0.04723 0.01158 27 9 H 1S 0.02143 0.20293 0.16400 -0.05598 0.04050 28 10 H 1S 0.10426 -0.12682 0.09795 -0.11802 0.12109 29 11 O 1S -0.04524 0.00633 -0.06510 -0.02654 -0.09038 30 1PX 0.05965 -0.02413 0.04401 -0.16286 -0.34440 31 1PY -0.08362 -0.00196 -0.06707 0.02978 -0.14106 32 1PZ 0.39881 0.05803 -0.00409 0.07980 -0.11630 33 12 O 1S 0.16863 0.03506 0.13030 -0.04267 -0.08822 34 1PX -0.11606 0.03584 -0.15498 0.02387 -0.36632 35 1PY -0.31143 -0.09785 -0.19261 0.12900 0.39226 36 1PZ 0.02162 0.02952 -0.09470 0.00266 -0.14478 37 13 S 1S 0.03140 0.02796 0.05350 0.00204 -0.10950 38 1PX -0.05492 0.03972 -0.07539 -0.02554 -0.32941 39 1PY 0.02066 -0.02390 0.08864 -0.00941 0.08982 40 1PZ 0.30332 0.09639 0.16585 -0.04415 -0.25919 41 1D 0 -0.04130 -0.00523 -0.00585 0.02249 0.04502 42 1D+1 -0.01498 -0.00631 -0.00420 0.00299 0.05536 43 1D-1 0.00084 -0.00058 -0.03699 0.03667 -0.00247 44 1D+2 -0.02173 -0.00831 0.01566 0.01420 0.04764 45 1D-2 0.00033 -0.00800 0.00317 -0.01039 0.01026 46 14 C 1S -0.06158 -0.00709 0.01391 -0.01564 -0.01684 47 1PX 0.10439 0.23962 0.18948 -0.04887 0.11804 48 1PY -0.13835 0.01956 0.25326 0.55527 -0.11733 49 1PZ -0.15805 0.13547 -0.01172 0.10787 0.20391 50 15 H 1S -0.11866 0.13505 0.16039 0.28591 0.07365 51 16 H 1S 0.03963 0.03006 -0.14167 -0.36324 0.12576 52 17 C 1S -0.02153 -0.01903 -0.01858 -0.04752 0.00578 53 1PX 0.18663 -0.06119 0.03373 0.05781 0.18703 54 1PY -0.08445 -0.08552 0.40346 -0.06909 -0.01709 55 1PZ 0.24665 -0.07114 -0.27929 -0.07759 0.10583 56 18 H 1S 0.20155 -0.08102 -0.13430 -0.04186 0.14128 57 19 H 1S -0.17300 -0.02445 0.35874 -0.04396 -0.06415 21 22 23 24 25 O O O O O Eigenvalues -- -0.47782 -0.46648 -0.44890 -0.43938 -0.41813 1 1 C 1S 0.00296 0.04656 -0.01209 -0.00819 0.00497 2 1PX 0.01227 -0.20444 0.18718 0.03729 -0.04622 3 1PY -0.07954 -0.02776 -0.00674 0.34271 -0.03267 4 1PZ -0.21798 0.12268 0.12467 -0.06959 -0.00231 5 2 C 1S -0.02404 -0.03689 0.02223 0.01380 0.03288 6 1PX 0.12650 0.09565 -0.22939 0.05476 0.13578 7 1PY -0.11608 0.00921 0.03808 -0.31230 0.08096 8 1PZ -0.27635 0.10077 -0.11213 0.13119 0.02912 9 3 H 1S -0.00200 -0.02707 -0.09355 0.25802 -0.01715 10 4 C 1S -0.00293 -0.03143 -0.00656 -0.01020 0.00425 11 1PX 0.22277 0.02928 -0.28650 -0.05579 0.03442 12 1PY -0.02190 0.12119 0.03699 -0.32080 0.04826 13 1PZ -0.18302 0.27819 -0.06942 0.07491 0.04410 14 5 C 1S 0.02066 0.01769 -0.00893 -0.00636 -0.01922 15 1PX 0.17178 -0.23863 0.16980 -0.05165 -0.08891 16 1PY -0.08429 -0.07525 -0.00680 0.27673 -0.03381 17 1PZ -0.27989 0.03066 0.22469 -0.07174 -0.04921 18 6 C 1S -0.02212 -0.02302 0.01355 0.01078 0.00737 19 1PX 0.19232 0.07991 -0.29672 0.00666 0.06018 20 1PY -0.06715 0.14908 0.06839 -0.28391 0.04992 21 1PZ -0.27622 0.24973 -0.03906 0.13298 0.04534 22 7 C 1S -0.00322 0.02204 -0.01391 0.00277 0.00693 23 1PX 0.07152 -0.30043 0.15273 -0.00138 -0.05412 24 1PY -0.10775 -0.06636 -0.01545 0.31509 -0.01801 25 1PZ -0.30074 0.11576 0.26148 -0.03153 0.00727 26 8 H 1S 0.00542 -0.02253 -0.10111 0.25175 -0.01200 27 9 H 1S -0.02388 -0.15741 0.23518 -0.09995 -0.05302 28 10 H 1S 0.07778 0.18994 -0.13144 -0.18944 0.04627 29 11 O 1S -0.07489 -0.09757 -0.08113 -0.04542 -0.00210 30 1PX -0.02288 -0.27555 -0.11777 -0.02037 0.44314 31 1PY -0.03679 -0.20005 -0.04560 -0.00184 0.29791 32 1PZ 0.10296 0.22189 0.32682 0.06089 0.48947 33 12 O 1S 0.00826 0.06130 0.01744 0.02423 0.00263 34 1PX 0.36292 0.30300 0.20425 0.04153 -0.36287 35 1PY 0.16404 -0.13177 0.16883 0.05415 0.37516 36 1PZ -0.28600 -0.12516 -0.27912 -0.19126 -0.18150 37 13 S 1S 0.02136 0.08850 0.02765 0.04361 0.01975 38 1PX 0.22386 0.14529 0.06685 0.03060 0.00289 39 1PY 0.11282 0.07714 0.09957 0.06160 0.06305 40 1PZ -0.15070 0.05067 -0.05839 -0.00665 0.02830 41 1D 0 0.04494 -0.01320 0.03872 0.02772 0.06759 42 1D+1 -0.02703 -0.02973 -0.02409 -0.00827 0.03911 43 1D-1 0.02971 0.01196 0.04409 -0.00923 0.07585 44 1D+2 0.00907 -0.01550 0.02053 0.02810 0.04109 45 1D-2 -0.04858 -0.08107 -0.03885 -0.00952 0.11386 46 14 C 1S 0.00340 -0.05016 0.06343 -0.01083 -0.00887 47 1PX 0.04810 0.03782 -0.23545 0.07385 0.04308 48 1PY 0.02165 -0.07187 -0.07858 -0.19251 -0.00183 49 1PZ 0.13551 0.13405 -0.11188 -0.03371 0.01520 50 15 H 1S 0.10121 0.00729 -0.13240 -0.10498 0.01032 51 16 H 1S 0.02147 0.05739 0.03448 0.14680 0.00256 52 17 C 1S 0.02357 0.05064 -0.02619 -0.03382 0.00011 53 1PX 0.11182 -0.02212 0.17868 0.12326 -0.12577 54 1PY -0.08866 -0.09897 0.00845 0.13017 -0.06399 55 1PZ -0.01135 -0.26304 -0.06618 -0.08480 -0.14745 56 18 H 1S 0.04952 -0.18298 -0.00018 -0.03324 -0.17033 57 19 H 1S -0.04946 0.06942 0.00002 0.11473 0.02924 26 27 28 29 30 O O O O V Eigenvalues -- -0.40123 -0.36213 -0.35027 -0.30954 -0.01546 1 1 C 1S 0.02563 0.00643 0.01980 0.01164 -0.02020 2 1PX -0.03770 -0.03642 -0.15846 0.09389 -0.07847 3 1PY 0.10700 0.02435 0.06782 -0.03037 0.01786 4 1PZ 0.22388 0.14295 0.39769 -0.07519 0.14457 5 2 C 1S 0.00271 -0.01344 0.02249 -0.00292 -0.01510 6 1PX -0.02671 0.13627 -0.20406 0.07186 0.09381 7 1PY -0.05909 -0.09914 0.15619 -0.07466 -0.05236 8 1PZ 0.01602 -0.30503 0.38444 -0.16498 -0.17313 9 3 H 1S 0.01388 -0.00445 -0.01327 -0.00227 -0.00553 10 4 C 1S -0.02460 -0.00602 -0.00473 -0.01656 0.00933 11 1PX -0.09103 -0.29102 -0.01612 0.10654 -0.13836 12 1PY -0.04408 0.09991 0.00582 -0.06926 0.06753 13 1PZ 0.01498 0.43481 -0.00641 -0.22793 0.23850 14 5 C 1S -0.00528 0.01298 0.00110 0.01189 0.01922 15 1PX 0.11479 0.27980 0.01706 -0.07298 -0.15647 16 1PY -0.02806 -0.10826 -0.01532 0.04722 0.07724 17 1PZ -0.16200 -0.38707 -0.01530 0.16255 0.30156 18 6 C 1S 0.00293 -0.00420 0.00577 -0.00344 -0.00429 19 1PX 0.12005 0.08158 0.21220 -0.15010 0.02705 20 1PY -0.07633 -0.04984 -0.07593 0.04915 -0.01988 21 1PZ -0.22104 -0.16305 -0.33076 0.21535 -0.05367 22 7 C 1S 0.00637 0.00213 0.00754 0.00405 -0.00171 23 1PX 0.11051 -0.17893 0.20322 0.03325 0.17890 24 1PY -0.00542 0.07877 -0.07923 -0.00572 -0.07308 25 1PZ -0.08728 0.31363 -0.28564 -0.02219 -0.28592 26 8 H 1S 0.01303 -0.00010 -0.01199 0.00455 -0.00141 27 9 H 1S 0.01336 0.01325 0.00318 0.00914 0.00604 28 10 H 1S -0.04051 -0.01081 -0.00433 -0.01128 0.00215 29 11 O 1S -0.02697 -0.02391 -0.00892 -0.08548 -0.15247 30 1PX 0.02570 0.06229 -0.20961 -0.04150 0.28014 31 1PY -0.28762 0.11711 0.15969 0.11322 0.11028 32 1PZ 0.36571 -0.17728 -0.05977 -0.08353 -0.11225 33 12 O 1S -0.03688 0.01475 0.02098 0.00588 -0.00688 34 1PX -0.08500 -0.15569 -0.14495 -0.35918 0.11284 35 1PY -0.05113 -0.10469 -0.07760 -0.23448 -0.15377 36 1PZ 0.48099 -0.06452 -0.24511 0.03695 0.10255 37 13 S 1S -0.17392 0.14944 0.26720 0.29177 -0.01682 38 1PX -0.06176 0.09602 0.09681 0.35915 -0.22616 39 1PY 0.02589 0.01583 -0.01410 0.10837 0.24233 40 1PZ -0.11483 0.04251 0.14431 -0.07522 -0.25529 41 1D 0 -0.12719 0.00634 0.04785 -0.05526 -0.00733 42 1D+1 0.04136 0.01782 0.01115 0.07555 -0.05961 43 1D-1 0.10766 -0.07096 -0.08518 -0.09356 -0.02156 44 1D+2 -0.15935 0.06426 0.13078 0.09313 -0.03452 45 1D-2 -0.00901 0.03441 0.00986 0.05476 0.04828 46 14 C 1S -0.07134 -0.01351 -0.02848 -0.10524 0.05850 47 1PX -0.26108 -0.05262 -0.05510 -0.27740 0.11668 48 1PY -0.08099 -0.02657 -0.03445 -0.03789 0.00659 49 1PZ 0.33872 0.00282 -0.01270 0.37770 -0.15061 50 15 H 1S 0.00795 -0.03652 -0.07354 0.04900 -0.01748 51 16 H 1S 0.07628 0.00675 -0.00136 0.03433 0.00926 52 17 C 1S -0.00346 0.01770 -0.01553 0.04659 0.11180 53 1PX 0.01526 0.07768 0.01771 0.16958 0.30158 54 1PY 0.07317 -0.05501 -0.03312 -0.12951 -0.22306 55 1PZ -0.08770 0.03857 -0.03878 -0.10202 -0.23341 56 18 H 1S -0.06172 0.08309 -0.05473 0.01786 0.01360 57 19 H 1S 0.09276 -0.05723 -0.02069 -0.04169 -0.02143 31 32 33 34 35 V V V V V Eigenvalues -- -0.00708 0.00874 0.02331 0.05492 0.08970 1 1 C 1S -0.01522 0.03510 0.01779 -0.01695 -0.03317 2 1PX 0.18938 -0.04843 -0.14124 0.02325 0.10999 3 1PY -0.08120 0.03552 0.06378 -0.03973 -0.04448 4 1PZ -0.35429 0.16365 0.35306 -0.03846 -0.29208 5 2 C 1S 0.01231 -0.04142 -0.00313 0.00791 0.03918 6 1PX -0.13711 0.12599 -0.05714 -0.04497 -0.09424 7 1PY 0.08297 -0.12245 0.04786 0.01862 0.09321 8 1PZ 0.25494 -0.28951 0.11775 0.11017 0.19219 9 3 H 1S -0.00014 -0.00153 -0.00344 -0.00406 0.00124 10 4 C 1S 0.01683 -0.00523 0.00717 -0.00530 0.01285 11 1PX -0.07319 -0.11956 0.19606 0.08826 -0.16777 12 1PY 0.05370 0.03532 -0.06300 -0.04098 0.07854 13 1PZ 0.15401 0.17933 -0.29445 -0.14811 0.27340 14 5 C 1S -0.00051 0.00827 0.01511 0.01485 -0.02135 15 1PX -0.07988 -0.09333 0.24513 -0.04306 0.12913 16 1PY 0.03405 0.04263 -0.10124 0.02240 -0.05578 17 1PZ 0.12288 0.17295 -0.34450 0.10341 -0.25149 18 6 C 1S -0.00094 -0.00378 0.00215 -0.00329 0.00804 19 1PX 0.19053 -0.05667 -0.17634 0.13257 -0.16108 20 1PY -0.07516 0.01138 0.07626 -0.05802 0.08041 21 1PZ -0.30180 0.07975 0.28465 -0.21468 0.26622 22 7 C 1S -0.00256 0.00052 0.00453 0.00278 -0.00871 23 1PX -0.10310 0.18607 -0.02780 -0.15381 0.16939 24 1PY 0.04222 -0.07647 0.01056 0.06220 -0.06651 25 1PZ 0.14908 -0.28655 0.06415 0.24922 -0.29443 26 8 H 1S -0.00111 0.00184 -0.00278 0.00107 -0.00046 27 9 H 1S -0.00065 0.00406 0.00444 0.00485 -0.01027 28 10 H 1S 0.00521 -0.00280 0.00144 -0.00337 0.00793 29 11 O 1S -0.02090 0.08531 -0.06528 -0.08780 -0.07164 30 1PX -0.10802 -0.09330 0.04213 0.15149 -0.14293 31 1PY -0.08425 -0.25981 -0.05728 -0.03635 0.20493 32 1PZ 0.04154 -0.08819 -0.07373 -0.28947 -0.05455 33 12 O 1S 0.01721 0.07902 0.04057 0.12630 0.10408 34 1PX -0.19532 -0.16339 -0.06759 0.10437 0.08936 35 1PY 0.00034 0.31667 0.04164 0.25365 0.06707 36 1PZ 0.17588 0.04467 0.15482 0.07128 0.16860 37 13 S 1S -0.09109 -0.15922 -0.10880 -0.06965 0.02303 38 1PX 0.45961 0.44049 0.21226 -0.07591 -0.03911 39 1PY 0.15411 -0.12129 0.19109 0.17886 0.43262 40 1PZ -0.27543 0.34048 -0.12388 0.51955 0.17527 41 1D 0 -0.04626 0.00679 0.00028 0.04671 0.06983 42 1D+1 0.01042 0.07830 -0.01351 0.08488 0.04276 43 1D-1 0.01392 0.08592 0.03463 0.15747 0.18494 44 1D+2 0.00661 -0.08115 -0.04750 -0.14624 0.02329 45 1D-2 0.04296 -0.00138 0.05150 0.04567 0.09706 46 14 C 1S 0.10605 0.03162 0.10242 -0.07415 -0.02039 47 1PX 0.15585 0.07893 0.23608 -0.11894 -0.10725 48 1PY 0.03429 0.00755 0.02290 -0.02955 -0.00974 49 1PZ -0.22924 -0.12341 -0.29591 0.14918 0.07982 50 15 H 1S 0.04737 -0.03832 -0.04341 -0.02549 0.01008 51 16 H 1S 0.00641 -0.01108 0.00193 -0.00294 0.02588 52 17 C 1S 0.01943 0.00642 0.05704 0.09265 -0.05070 53 1PX 0.07774 -0.07380 0.19098 0.26689 -0.04137 54 1PY -0.04076 0.02130 -0.11855 -0.18420 0.07760 55 1PZ -0.05832 0.04064 -0.13572 -0.20118 0.05926 56 18 H 1S -0.03749 0.05467 -0.00708 0.01405 -0.02731 57 19 H 1S 0.01200 0.00849 0.00086 0.00440 -0.02368 36 37 38 39 40 V V V V V Eigenvalues -- 0.10284 0.13500 0.14501 0.16868 0.16946 1 1 C 1S 0.05014 0.04536 -0.03319 -0.32392 0.45726 2 1PX -0.11614 0.23455 -0.29568 -0.29510 -0.00538 3 1PY 0.07548 0.22269 0.33212 -0.30128 -0.13885 4 1PZ 0.21579 0.07714 -0.17293 0.01188 -0.01749 5 2 C 1S -0.04716 0.13656 0.06343 0.42358 0.12734 6 1PX 0.08610 0.39539 -0.20596 0.27995 -0.06831 7 1PY -0.08588 0.36663 0.33080 -0.07515 0.28329 8 1PZ -0.27518 0.00503 -0.23475 0.07685 -0.10776 9 3 H 1S 0.01045 0.02935 0.15524 -0.14342 -0.11299 10 4 C 1S -0.01649 0.08992 0.05601 0.04260 -0.16319 11 1PX 0.09322 0.19879 -0.08570 -0.07001 -0.16420 12 1PY -0.05571 0.16411 0.09886 -0.11255 -0.27927 13 1PZ -0.17764 0.07301 -0.10827 -0.05144 -0.01200 14 5 C 1S -0.00833 0.00581 -0.15170 -0.09637 -0.05647 15 1PX -0.14085 0.15021 -0.24886 -0.05431 -0.19915 16 1PY 0.05143 0.12587 0.12981 -0.06442 -0.01201 17 1PZ 0.17459 0.11007 -0.18109 0.02331 -0.12573 18 6 C 1S -0.00691 0.06468 -0.03902 0.09132 0.14252 19 1PX 0.09604 0.12224 -0.05607 0.02481 -0.03454 20 1PY -0.05088 0.17213 0.17012 -0.08706 -0.22820 21 1PZ -0.16901 0.00479 -0.08869 0.01793 0.04126 22 7 C 1S 0.00486 0.05725 -0.00376 -0.09538 -0.01551 23 1PX -0.10052 0.07113 -0.15285 -0.06944 0.00366 24 1PY 0.04029 0.07212 0.18868 -0.10282 -0.27352 25 1PZ 0.16244 0.04000 -0.12706 0.00164 0.06437 26 8 H 1S -0.00443 -0.09442 -0.13880 0.15764 -0.01669 27 9 H 1S -0.00308 0.03794 -0.14436 -0.04157 -0.09905 28 10 H 1S -0.00860 0.10219 0.02101 -0.04806 -0.20502 29 11 O 1S -0.03507 -0.00445 -0.00087 -0.00070 -0.00621 30 1PX -0.24722 -0.03863 0.01620 -0.03880 -0.00387 31 1PY 0.26787 -0.01335 -0.03219 -0.00653 -0.01059 32 1PZ 0.06764 0.00098 -0.00688 0.00682 0.00710 33 12 O 1S 0.08046 0.00217 -0.00332 0.00464 -0.00220 34 1PX 0.06198 -0.00153 -0.01350 -0.00516 -0.00008 35 1PY -0.00799 0.00384 0.00844 0.00475 -0.00253 36 1PZ 0.19572 0.00027 -0.01033 0.01128 -0.00716 37 13 S 1S 0.03303 0.00126 -0.00764 -0.00387 0.00161 38 1PX 0.00126 0.00086 0.02513 0.02570 -0.01101 39 1PY 0.46803 0.00487 -0.03205 0.01709 -0.00181 40 1PZ -0.01208 0.00960 0.00173 -0.00390 -0.00233 41 1D 0 0.10019 0.00052 -0.02492 -0.00480 -0.00022 42 1D+1 -0.00573 0.01213 -0.01023 -0.01343 0.01300 43 1D-1 0.16845 0.00382 -0.00485 0.01185 -0.00879 44 1D+2 0.10440 -0.00621 -0.01180 0.01876 -0.02880 45 1D-2 0.11443 -0.01824 -0.01092 0.00412 -0.00836 46 14 C 1S 0.02476 -0.09373 0.14431 0.15544 -0.14678 47 1PX 0.07182 0.16214 -0.29281 -0.27526 0.21863 48 1PY 0.00988 -0.00534 0.10785 -0.02080 -0.14251 49 1PZ -0.06574 0.09311 -0.14221 -0.17501 0.06149 50 15 H 1S -0.04969 -0.07782 0.01454 0.13803 0.10024 51 16 H 1S 0.03339 0.03954 0.11208 -0.07799 -0.08573 52 17 C 1S -0.06966 -0.27816 -0.02976 -0.26781 -0.08571 53 1PX -0.32082 0.33879 0.05763 0.20119 0.05698 54 1PY 0.17398 0.33733 0.07244 0.15026 0.15942 55 1PZ 0.19190 0.04145 -0.12503 0.05734 -0.18076 56 18 H 1S 0.01985 -0.00782 0.12481 0.03486 0.19177 57 19 H 1S -0.06665 -0.02199 -0.12724 0.13809 -0.17548 41 42 43 44 45 V V V V V Eigenvalues -- 0.17444 0.17656 0.18514 0.19475 0.19732 1 1 C 1S 0.10935 -0.24814 0.01067 -0.04372 0.15393 2 1PX 0.07642 0.31398 -0.16908 0.11146 -0.03278 3 1PY -0.34435 0.01746 0.00527 0.06852 0.06808 4 1PZ 0.10805 0.15730 -0.08424 0.02758 -0.03697 5 2 C 1S 0.16879 0.32316 -0.12048 -0.16513 -0.06683 6 1PX -0.01315 -0.27066 -0.03281 0.16933 -0.08146 7 1PY -0.15734 -0.12745 -0.04400 -0.02364 0.15986 8 1PZ 0.03786 -0.10648 0.03379 0.15743 -0.10760 9 3 H 1S 0.05953 -0.05880 0.02154 0.03041 0.01606 10 4 C 1S -0.08326 0.05919 -0.23081 0.23821 -0.04997 11 1PX -0.20177 0.34761 0.11284 -0.15436 -0.03388 12 1PY -0.10113 0.13646 -0.11897 0.16299 -0.03506 13 1PZ -0.08750 0.18224 0.09881 -0.13322 -0.01163 14 5 C 1S -0.05664 -0.17427 -0.25507 0.21387 -0.07667 15 1PX 0.04482 -0.32871 0.25924 0.10801 -0.00715 16 1PY 0.19747 -0.04857 0.21970 -0.16021 0.09706 17 1PZ -0.02811 -0.19403 0.09277 0.09876 -0.02398 18 6 C 1S -0.12640 -0.07084 0.16711 -0.05356 0.12827 19 1PX -0.03031 -0.09862 0.33706 -0.09528 0.04925 20 1PY 0.48563 -0.05389 0.18031 -0.09222 -0.00902 21 1PZ -0.14227 -0.04576 0.16577 -0.03170 0.02976 22 7 C 1S 0.24321 0.13550 0.01409 -0.17969 -0.04012 23 1PX -0.13582 0.20474 0.25716 -0.22775 0.01430 24 1PY 0.38369 0.01541 0.01064 0.00686 -0.07768 25 1PZ -0.18977 0.12239 0.15997 -0.14432 0.02986 26 8 H 1S -0.16184 0.06991 0.07519 0.01965 -0.05714 27 9 H 1S -0.09635 -0.05160 0.22223 -0.03788 -0.04612 28 10 H 1S -0.05107 0.07623 0.21150 -0.03016 -0.00761 29 11 O 1S -0.00166 -0.00130 -0.00072 -0.00123 -0.00363 30 1PX -0.01133 -0.00383 0.00390 -0.00728 -0.01109 31 1PY 0.00820 0.00638 0.00435 0.01365 0.01647 32 1PZ 0.00825 0.01193 0.01435 0.02782 -0.00399 33 12 O 1S 0.00123 -0.00097 -0.00098 -0.00219 0.00384 34 1PX 0.00582 0.00256 0.00064 0.00155 0.00906 35 1PY -0.00389 -0.00355 -0.00122 -0.00693 -0.00359 36 1PZ 0.00421 -0.00083 -0.00326 -0.00193 0.01546 37 13 S 1S 0.00194 0.00256 0.00027 0.00407 -0.00134 38 1PX -0.00997 -0.00787 0.00206 -0.00479 -0.00338 39 1PY 0.01489 0.00202 0.00082 0.00263 0.01499 40 1PZ -0.00380 -0.00239 -0.00320 -0.00758 -0.00090 41 1D 0 0.01415 0.00403 -0.01379 -0.00512 0.03005 42 1D+1 0.00748 0.00106 -0.00691 -0.00263 0.00687 43 1D-1 -0.00272 0.00303 0.00843 0.01657 0.00498 44 1D+2 -0.00028 0.00248 0.00388 0.01858 0.05442 45 1D-2 0.00896 -0.00019 0.01063 0.00340 0.01548 46 14 C 1S -0.07669 -0.01874 -0.01233 -0.06136 -0.07309 47 1PX 0.15227 0.07728 -0.12986 0.01036 0.03239 48 1PY -0.15795 -0.03307 -0.06603 -0.02316 0.05322 49 1PZ 0.03946 0.05595 -0.11546 -0.00709 0.00461 50 15 H 1S 0.09658 -0.05568 0.17237 0.02027 -0.01717 51 16 H 1S -0.16427 -0.05668 -0.01295 0.03575 0.11122 52 17 C 1S -0.07311 -0.13176 -0.06192 -0.27865 -0.34211 53 1PX -0.01907 -0.08742 -0.17803 -0.21583 0.03151 54 1PY -0.02848 -0.05834 -0.02914 -0.05073 -0.43747 55 1PZ -0.01657 -0.14324 -0.24974 -0.34781 0.24765 56 18 H 1S 0.07601 0.27018 0.31690 0.54202 0.05117 57 19 H 1S 0.07524 0.06143 -0.09042 0.03904 0.68213 46 47 48 49 50 V V V V V Eigenvalues -- 0.20350 0.20816 0.21217 0.22166 0.22571 1 1 C 1S -0.02771 -0.01895 0.12782 0.06452 -0.04648 2 1PX -0.13459 -0.11844 -0.02310 -0.06055 0.04956 3 1PY 0.09056 -0.17712 -0.07748 -0.17914 0.08145 4 1PZ -0.06424 -0.06221 -0.00603 -0.00299 0.00247 5 2 C 1S -0.09237 0.04828 0.03514 0.10855 0.05175 6 1PX 0.14617 0.05574 0.01196 0.04249 -0.09307 7 1PY 0.06711 -0.06133 0.14576 0.00150 0.00963 8 1PZ 0.05569 0.07369 -0.04112 0.02187 -0.05760 9 3 H 1S 0.07549 -0.10946 0.36020 0.06148 -0.02718 10 4 C 1S -0.21560 -0.10149 -0.25507 -0.09305 0.17597 11 1PX 0.21577 0.05574 -0.10173 -0.16554 -0.04596 12 1PY -0.02319 -0.16265 0.13442 -0.06404 0.07738 13 1PZ 0.13536 0.08630 -0.08735 -0.08175 -0.04891 14 5 C 1S 0.37092 0.05045 -0.21560 0.23780 -0.09662 15 1PX -0.10176 0.02554 -0.05647 -0.19611 -0.06257 16 1PY -0.07655 0.05878 -0.44789 0.08098 0.13678 17 1PZ -0.04300 -0.00754 0.08971 -0.14539 -0.07666 18 6 C 1S -0.35106 -0.06305 -0.28706 -0.22634 -0.15997 19 1PX -0.09850 0.03548 0.02927 0.03677 0.37702 20 1PY -0.08918 0.07887 0.03684 -0.24169 -0.02531 21 1PZ -0.03284 0.00525 0.01034 0.08761 0.24357 22 7 C 1S 0.37427 0.25586 0.07380 -0.31953 0.00699 23 1PX 0.09640 -0.02475 0.00983 0.20322 -0.27636 24 1PY -0.03028 -0.07318 0.12060 0.25686 -0.15513 25 1PZ 0.06356 -0.00253 -0.02834 0.06268 -0.13350 26 8 H 1S -0.24976 -0.08572 0.52747 -0.29216 -0.07284 27 9 H 1S 0.21026 0.07322 0.23190 0.26061 0.49063 28 10 H 1S -0.24210 -0.25494 0.01527 0.49272 -0.27338 29 11 O 1S -0.00098 0.00237 -0.00200 -0.00010 0.00031 30 1PX -0.00846 0.00652 -0.00227 -0.00518 -0.00298 31 1PY 0.00356 -0.00399 -0.00173 -0.00229 -0.00490 32 1PZ 0.00106 0.00415 -0.00190 0.00297 0.00530 33 12 O 1S 0.00285 -0.00627 -0.00076 -0.00102 0.00213 34 1PX 0.00705 -0.01784 -0.00185 -0.00612 -0.00088 35 1PY 0.00397 -0.00690 -0.00125 -0.00300 -0.00069 36 1PZ 0.00075 -0.00315 -0.00032 0.00248 0.00945 37 13 S 1S -0.00160 0.00106 0.00002 0.00101 0.00036 38 1PX 0.00176 0.00872 -0.00054 0.00338 0.00498 39 1PY 0.00932 -0.02167 -0.00119 -0.00094 0.00653 40 1PZ 0.00698 -0.01429 -0.00145 -0.00597 -0.00479 41 1D 0 -0.01719 0.01338 0.00797 0.01860 0.02497 42 1D+1 0.00650 -0.03440 0.00135 -0.01159 -0.00880 43 1D-1 0.00716 0.01729 0.00000 -0.00001 -0.01919 44 1D+2 0.01793 -0.00220 -0.00604 -0.00714 -0.00298 45 1D-2 0.01874 -0.04634 -0.01060 -0.01378 0.01719 46 14 C 1S -0.06585 0.05937 -0.04321 0.05430 0.23731 47 1PX -0.15819 0.03773 0.06020 0.05614 0.04900 48 1PY -0.15759 0.51468 0.06534 0.08382 -0.13710 49 1PZ -0.16743 0.11173 0.02628 0.06790 0.13678 50 15 H 1S 0.30906 -0.45973 -0.04547 -0.14069 -0.16702 51 16 H 1S -0.04521 0.41213 0.06579 0.00897 -0.31513 52 17 C 1S -0.08626 -0.05623 -0.05856 -0.05260 -0.00312 53 1PX 0.00423 -0.03337 0.06080 0.03211 0.00202 54 1PY -0.01601 0.03354 0.01129 0.02766 -0.03102 55 1PZ 0.00152 -0.11012 0.02103 -0.00859 0.01634 56 18 H 1S 0.03244 0.14673 0.00147 0.03192 0.00729 57 19 H 1S 0.08132 -0.03838 0.03106 0.02287 0.02928 51 52 53 54 55 V V V V V Eigenvalues -- 0.22838 0.23270 0.24313 0.25243 0.26154 1 1 C 1S -0.08994 -0.05231 -0.00531 -0.00687 -0.01190 2 1PX -0.01201 0.18849 -0.00479 0.02182 -0.01972 3 1PY -0.13010 -0.10187 -0.00965 0.00584 0.00958 4 1PZ 0.01832 0.14736 -0.00116 -0.01040 -0.00349 5 2 C 1S 0.06505 0.13815 0.00957 0.00100 -0.01081 6 1PX 0.03755 -0.08459 -0.00069 -0.00135 0.00322 7 1PY -0.11016 -0.10690 0.00055 -0.00208 -0.00448 8 1PZ 0.05549 -0.03082 0.01025 0.00264 -0.00086 9 3 H 1S 0.59275 0.09824 0.00340 -0.00469 0.00024 10 4 C 1S -0.33861 0.07136 -0.00496 0.01114 -0.00146 11 1PX -0.02670 -0.08020 -0.00127 0.00092 0.00565 12 1PY 0.40197 0.16840 0.00035 0.00789 -0.00057 13 1PZ -0.10852 -0.09431 -0.00081 0.00413 0.00279 14 5 C 1S 0.06099 -0.06152 0.00029 -0.00069 0.00344 15 1PX 0.03524 -0.06599 -0.00079 0.00102 0.00432 16 1PY 0.18454 0.14559 0.00034 0.00072 0.00021 17 1PZ -0.02909 -0.07839 -0.00327 -0.00013 0.00386 18 6 C 1S 0.24127 -0.00405 -0.00004 0.00065 0.00168 19 1PX -0.03478 0.18434 -0.00060 0.00219 -0.00197 20 1PY -0.08536 -0.05100 -0.00115 0.00001 0.00104 21 1PZ -0.00024 0.12849 0.00052 0.00105 -0.00220 22 7 C 1S -0.01203 -0.09386 -0.00029 -0.00152 0.00339 23 1PX 0.03442 -0.13952 0.00203 -0.00455 0.00185 24 1PY -0.26433 -0.10111 -0.00008 -0.00240 -0.00152 25 1PZ 0.08653 -0.06071 0.00130 -0.00331 0.00159 26 8 H 1S -0.17393 -0.09139 -0.00038 0.00029 -0.00104 27 9 H 1S -0.17314 0.18850 -0.00002 0.00129 -0.00291 28 10 H 1S -0.11854 -0.08083 0.00128 -0.00271 -0.00153 29 11 O 1S 0.00103 -0.00139 0.04212 0.01359 -0.03221 30 1PX -0.00244 0.00515 0.07852 0.00052 0.01147 31 1PY -0.00266 0.01239 -0.18538 -0.05952 0.13420 32 1PZ 0.00408 -0.01306 0.06630 0.02973 0.01644 33 12 O 1S -0.00007 -0.00316 0.04799 0.01020 -0.01609 34 1PX -0.00424 0.00789 0.16403 -0.06886 -0.03610 35 1PY -0.00155 0.00276 0.03695 -0.03154 -0.06451 36 1PZ 0.00380 -0.01977 0.15471 0.10287 0.00468 37 13 S 1S 0.00034 0.00043 -0.09820 -0.01351 0.03527 38 1PX 0.00527 -0.01644 -0.02842 0.04076 -0.00512 39 1PY 0.00151 -0.00794 -0.01683 0.00055 0.05861 40 1PZ -0.00487 0.01256 0.03230 -0.00136 -0.06122 41 1D 0 0.01680 -0.05904 0.25479 0.84569 0.19533 42 1D+1 -0.01956 0.04706 0.48652 -0.35629 0.65568 43 1D-1 -0.00268 0.02758 -0.35959 -0.25471 0.01696 44 1D+2 -0.00564 -0.00293 0.62245 -0.22951 -0.25654 45 1D-2 0.00132 -0.02826 0.24733 -0.03910 -0.64967 46 14 C 1S 0.12509 -0.46289 -0.00220 -0.07256 0.05589 47 1PX 0.01844 -0.02682 -0.00293 -0.06738 0.01759 48 1PY -0.00247 0.13183 0.02637 -0.01033 -0.00821 49 1PZ 0.06779 -0.22679 0.00005 0.01172 -0.06040 50 15 H 1S -0.11949 0.34990 -0.01199 0.05607 -0.00519 51 16 H 1S -0.12727 0.46682 0.02083 0.03885 -0.02504 52 17 C 1S -0.00066 0.06907 0.03166 0.00682 -0.01578 53 1PX -0.00984 0.01610 0.03554 0.00365 -0.02796 54 1PY 0.02117 0.04346 0.01300 0.00655 -0.00853 55 1PZ -0.02424 0.02894 -0.04913 -0.00870 0.01295 56 18 H 1S 0.02582 -0.09065 0.00436 -0.00217 0.00530 57 19 H 1S -0.01863 -0.05188 -0.03043 -0.00719 0.00962 56 57 V V Eigenvalues -- 0.26936 0.29663 1 1 C 1S 0.00802 -0.00114 2 1PX 0.00806 -0.00127 3 1PY 0.00309 0.00227 4 1PZ 0.00415 -0.00046 5 2 C 1S 0.00031 0.00315 6 1PX -0.00934 -0.00091 7 1PY 0.00510 0.00346 8 1PZ 0.00178 0.00240 9 3 H 1S -0.00034 -0.00075 10 4 C 1S 0.00202 0.00082 11 1PX -0.00174 0.00005 12 1PY 0.00048 0.00012 13 1PZ -0.00148 0.00073 14 5 C 1S -0.00351 -0.00054 15 1PX -0.00105 -0.00046 16 1PY -0.00004 0.00007 17 1PZ -0.00198 -0.00081 18 6 C 1S 0.00003 -0.00002 19 1PX 0.00137 0.00015 20 1PY 0.00042 -0.00004 21 1PZ 0.00116 0.00016 22 7 C 1S -0.00142 -0.00009 23 1PX -0.00162 -0.00022 24 1PY 0.00036 -0.00009 25 1PZ -0.00096 -0.00020 26 8 H 1S 0.00205 0.00032 27 9 H 1S 0.00103 0.00010 28 10 H 1S 0.00012 -0.00009 29 11 O 1S 0.01829 0.04135 30 1PX 0.11481 0.01368 31 1PY -0.07334 -0.13013 32 1PZ -0.04867 -0.04421 33 12 O 1S 0.01656 -0.12403 34 1PX -0.07595 -0.02627 35 1PY 0.00011 -0.25565 36 1PZ 0.09774 -0.16430 37 13 S 1S -0.03361 0.05394 38 1PX 0.01059 -0.00589 39 1PY -0.01661 -0.19902 40 1PZ 0.02425 -0.12160 41 1D 0 0.09371 0.33052 42 1D+1 -0.32582 0.24627 43 1D-1 0.38947 0.70758 44 1D+2 0.61321 -0.02887 45 1D-2 -0.55573 0.37355 46 14 C 1S -0.01582 0.01272 47 1PX -0.00616 0.00719 48 1PY -0.04576 0.00157 49 1PZ 0.02383 -0.01443 50 15 H 1S 0.01899 -0.00183 51 16 H 1S -0.02369 -0.00271 52 17 C 1S 0.03937 0.02170 53 1PX 0.04582 0.03486 54 1PY -0.01632 -0.00621 55 1PZ -0.03380 -0.01730 56 18 H 1S -0.00879 -0.00244 57 19 H 1S -0.01481 -0.00447 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08519 2 1PX -0.01027 0.91614 3 1PY -0.00095 0.01377 0.93697 4 1PZ 0.01857 0.01686 -0.00497 0.91321 5 2 C 1S 0.29687 -0.09875 0.45790 -0.13449 1.09300 6 1PX 0.07094 0.18113 0.06487 -0.24482 -0.01286 7 1PY -0.44189 0.05497 -0.49363 0.36065 0.00919 8 1PZ 0.19340 -0.24468 0.34829 0.43198 0.02338 9 3 H 1S -0.01362 0.02058 0.00561 0.00790 0.04285 10 4 C 1S 0.28882 -0.31257 -0.34686 -0.09074 -0.00870 11 1PX 0.31249 -0.11897 -0.40170 -0.29038 -0.00957 12 1PY 0.36877 -0.39767 -0.28018 -0.01926 -0.02298 13 1PZ 0.11623 -0.26801 -0.03844 0.40990 -0.00310 14 5 C 1S -0.00560 0.00465 -0.00589 -0.00429 0.29269 15 1PX -0.01089 0.00199 -0.01226 0.00177 0.39561 16 1PY 0.01043 0.01259 0.01109 0.00075 -0.08654 17 1PZ -0.01000 0.00868 -0.01735 -0.01848 0.29620 18 6 C 1S -0.02489 0.01248 0.00040 0.01267 -0.00297 19 1PX -0.00714 -0.06306 0.02693 0.14556 -0.01540 20 1PY 0.00452 0.01457 -0.03432 -0.05180 -0.00790 21 1PZ -0.01883 0.10883 -0.04846 -0.20885 -0.01096 22 7 C 1S -0.00241 0.00004 0.00203 0.00103 -0.02474 23 1PX -0.01371 0.01628 0.01382 -0.02392 0.00098 24 1PY -0.00653 -0.00965 0.01059 0.00226 -0.01781 25 1PZ -0.01000 -0.01071 0.01776 0.02882 -0.01422 26 8 H 1S 0.04297 -0.00933 0.05572 -0.01923 -0.01586 27 9 H 1S 0.00745 -0.00472 0.00040 -0.00721 0.04864 28 10 H 1S 0.04852 -0.04389 -0.04800 -0.00993 0.00650 29 11 O 1S -0.00805 -0.01348 -0.00217 0.01517 0.00826 30 1PX 0.01993 0.06203 -0.00980 -0.10807 0.03173 31 1PY 0.01203 0.00658 -0.00016 0.01948 0.01665 32 1PZ -0.00746 -0.02565 0.00112 0.05766 -0.00116 33 12 O 1S -0.00131 0.00090 0.00084 -0.00547 0.00138 34 1PX 0.01109 0.03247 -0.00383 -0.04626 -0.00439 35 1PY -0.01240 -0.00400 -0.00188 -0.02461 0.00809 36 1PZ 0.00219 0.00470 0.00261 -0.00663 0.00264 37 13 S 1S 0.00468 -0.01716 0.00471 0.05876 -0.00578 38 1PX -0.01198 -0.05069 0.00464 0.08694 0.01110 39 1PY 0.00874 0.01456 0.00673 -0.00561 -0.00419 40 1PZ -0.01039 -0.01588 0.00054 -0.00237 0.00444 41 1D 0 -0.00862 -0.00729 0.00001 -0.00927 0.00148 42 1D+1 -0.00404 -0.01998 0.00344 0.02003 0.00196 43 1D-1 0.00000 0.00214 0.00021 -0.00484 0.00157 44 1D+2 0.00590 0.00298 -0.00068 0.02318 -0.00027 45 1D-2 0.00159 0.00512 -0.00238 -0.00427 0.00775 46 14 C 1S 0.27063 0.42290 -0.10143 0.14959 -0.01275 47 1PX -0.46181 -0.46045 0.13364 -0.41682 0.02143 48 1PY 0.10749 0.14239 0.06543 0.07094 -0.02193 49 1PZ -0.16589 -0.31976 0.08333 0.17124 0.00051 50 15 H 1S -0.00057 -0.01489 0.01539 0.03188 -0.01256 51 16 H 1S 0.00056 -0.00322 -0.01414 0.00935 0.04339 52 17 C 1S -0.00844 0.01160 -0.01436 -0.02009 0.27058 53 1PX 0.01723 0.02100 0.02313 -0.03471 -0.37294 54 1PY 0.00749 -0.03587 0.01299 0.02272 -0.32056 55 1PZ -0.01775 -0.00567 -0.01026 0.01080 -0.02210 56 18 H 1S -0.00999 0.02010 -0.01580 -0.04228 -0.01476 57 19 H 1S 0.04313 -0.01343 0.05540 -0.00401 -0.01155 6 7 8 9 10 6 1PX 0.99918 7 1PY -0.03621 1.00930 8 1PZ -0.04678 0.04420 1.08291 9 3 H 1S 0.01145 -0.05535 0.02168 0.83980 10 4 C 1S 0.00017 0.01128 -0.00614 0.56965 1.11019 11 1PX 0.00699 0.01157 -0.01414 0.14507 0.01421 12 1PY -0.01515 0.02440 -0.01772 -0.73663 -0.06289 13 1PZ 0.00123 0.01280 0.00817 0.26697 0.02646 14 5 C 1S -0.38586 0.08898 -0.25812 0.00938 -0.02184 15 1PX -0.29245 0.05234 -0.52593 0.00183 -0.00165 16 1PY 0.06281 0.10737 0.16462 -0.00421 0.01469 17 1PZ -0.50470 0.19307 0.20377 0.00251 -0.00347 18 6 C 1S 0.00078 -0.00015 0.00472 0.04533 0.00138 19 1PX 0.00121 -0.00531 0.03198 0.01225 -0.00893 20 1PY 0.01439 -0.00237 -0.00170 -0.06102 0.00375 21 1PZ 0.02140 -0.02783 -0.02705 0.02594 -0.00520 22 7 C 1S 0.01094 0.01168 0.00880 -0.01582 0.30057 23 1PX -0.07334 0.05779 0.13310 -0.01100 0.40640 24 1PY 0.04311 -0.02257 -0.04213 -0.00264 -0.08450 25 1PZ 0.09782 -0.06190 -0.21384 -0.00957 0.27781 26 8 H 1S 0.02833 0.00059 0.01271 0.01012 0.00855 27 9 H 1S -0.05415 0.01416 -0.03411 -0.01177 0.04221 28 10 H 1S -0.00460 -0.00408 -0.00430 -0.01380 -0.01975 29 11 O 1S -0.01916 0.03287 0.04630 -0.00136 0.00351 30 1PX 0.03730 0.01388 -0.01535 0.00284 -0.00161 31 1PY 0.00401 0.01712 0.01017 -0.00069 0.00090 32 1PZ -0.01406 0.00963 0.01403 -0.00227 0.00062 33 12 O 1S 0.00280 0.00175 0.00012 0.00036 0.00064 34 1PX -0.02388 0.00818 0.03287 0.00025 0.00496 35 1PY -0.01191 0.02669 0.03913 -0.00029 0.00477 36 1PZ 0.03082 -0.01815 -0.04560 0.00117 -0.00596 37 13 S 1S -0.00420 -0.00588 -0.00310 -0.00091 0.00183 38 1PX 0.05406 -0.01470 -0.07230 -0.00306 -0.01023 39 1PY 0.04094 -0.03624 -0.07083 0.00095 -0.00489 40 1PZ -0.04757 0.04997 0.09484 -0.00035 0.01445 41 1D 0 -0.01372 0.01483 0.02660 0.00026 0.00495 42 1D+1 0.00779 -0.00549 -0.01131 -0.00019 -0.00132 43 1D-1 -0.00081 0.00623 0.00446 0.00021 0.00150 44 1D+2 -0.00523 0.00216 0.00539 -0.00095 -0.00034 45 1D-2 0.01449 0.00309 -0.01030 -0.00014 -0.00093 46 14 C 1S -0.00587 0.02040 -0.00433 -0.01167 -0.01925 47 1PX -0.00247 -0.01882 0.04267 0.01505 0.02811 48 1PY 0.00982 0.02297 -0.01357 -0.00568 0.02022 49 1PZ 0.01647 -0.04048 -0.04893 0.00199 0.00164 50 15 H 1S 0.01867 -0.00765 -0.04945 0.00355 0.03803 51 16 H 1S 0.01357 -0.05400 0.01713 0.01892 -0.01681 52 17 C 1S 0.35674 0.30065 0.00551 -0.00650 0.02054 53 1PX -0.25041 -0.45006 -0.15855 0.01080 -0.03109 54 1PY -0.40965 -0.21212 0.03881 0.00606 -0.02124 55 1PZ -0.09424 0.02293 0.20092 -0.00243 0.00444 56 18 H 1S -0.02132 -0.02120 0.00668 -0.00067 0.00255 57 19 H 1S -0.02095 -0.01405 -0.00679 0.00804 -0.00740 11 12 13 14 15 11 1PX 1.00690 12 1PY -0.02311 1.06616 13 1PZ -0.02539 -0.02166 1.04154 14 5 C 1S 0.00304 -0.01371 0.00853 1.10557 15 1PX -0.10052 0.02610 0.13277 -0.01294 0.96740 16 1PY 0.03217 -0.00943 -0.06915 0.06334 -0.00859 17 1PZ 0.12962 -0.05747 -0.22290 -0.03061 -0.00053 18 6 C 1S 0.00407 -0.01092 0.00614 0.30022 -0.31520 19 1PX 0.00279 0.00860 0.01364 0.32554 -0.02660 20 1PY -0.01763 0.01497 -0.01746 0.36412 -0.43034 21 1PZ 0.02304 -0.00190 -0.00530 0.10808 -0.37168 22 7 C 1S -0.40201 0.10637 -0.27085 0.00184 -0.00118 23 1PX -0.21050 0.04819 -0.60342 -0.00873 0.00815 24 1PY 0.04698 0.10932 0.18953 -0.00558 0.01590 25 1PZ -0.61023 0.18880 0.32753 0.00156 -0.00701 26 8 H 1S 0.00042 0.00293 -0.00280 0.57094 -0.12415 27 9 H 1S -0.04839 0.01355 -0.03262 -0.01907 0.00833 28 10 H 1S 0.01747 -0.00777 0.00896 0.04265 -0.03796 29 11 O 1S -0.00192 0.00727 0.01059 0.00311 -0.00424 30 1PX 0.00155 -0.00495 -0.00493 -0.01894 0.02088 31 1PY -0.00055 0.00007 0.00121 0.00343 0.00103 32 1PZ 0.00290 0.00118 -0.00433 0.01034 -0.00779 33 12 O 1S -0.00028 0.00136 0.00219 -0.00099 0.00012 34 1PX -0.01267 0.00905 0.02773 -0.00102 0.00539 35 1PY -0.00633 0.01037 0.02101 -0.00299 -0.00378 36 1PZ 0.01160 -0.01294 -0.03062 -0.00298 0.00452 37 13 S 1S -0.00097 0.00367 0.00602 0.00678 -0.00267 38 1PX 0.02739 -0.02342 -0.06357 0.00055 -0.00980 39 1PY 0.00914 -0.01318 -0.02729 -0.00010 0.00399 40 1PZ -0.01949 0.02963 0.06346 -0.00076 -0.00328 41 1D 0 -0.00493 0.00819 0.01768 -0.00018 -0.00178 42 1D+1 0.00528 -0.00270 -0.00937 0.00004 -0.00129 43 1D-1 0.00081 0.00091 0.00098 -0.00090 -0.00036 44 1D+2 0.00005 -0.00073 -0.00188 0.00408 -0.00300 45 1D-2 0.00250 -0.00171 -0.00538 -0.00140 0.00094 46 14 C 1S -0.01806 0.00272 -0.00624 0.01923 0.02776 47 1PX 0.01002 0.03295 0.03366 -0.03675 -0.04050 48 1PY 0.00138 -0.00094 -0.00183 0.01026 0.01150 49 1PZ 0.02768 -0.00020 -0.03635 -0.00497 -0.01380 50 15 H 1S 0.05309 0.02511 -0.02147 0.00445 0.00343 51 16 H 1S -0.00869 -0.01811 -0.00598 -0.00468 -0.00533 52 17 C 1S 0.02459 0.02393 -0.00080 -0.02053 -0.00724 53 1PX -0.02037 -0.04333 -0.02730 0.01665 0.02328 54 1PY -0.02803 -0.01921 0.00515 0.00157 0.00498 55 1PZ -0.00362 0.00845 0.01367 0.01629 0.00048 56 18 H 1S 0.00121 0.00350 0.00215 0.03786 0.05945 57 19 H 1S -0.00757 -0.01080 -0.00215 -0.01398 -0.01671 16 17 18 19 20 16 1PY 1.04483 17 1PZ -0.03029 0.95665 18 6 C 1S -0.37109 -0.08952 1.10513 19 1PX -0.42443 -0.36320 -0.05862 1.05948 20 1PY -0.26628 0.01016 0.00807 -0.02052 0.98610 21 1PZ 0.00995 0.51830 -0.03884 0.01001 0.00128 22 7 C 1S 0.00968 -0.00275 0.28139 0.09244 -0.44639 23 1PX -0.01120 -0.00807 -0.07506 0.20619 0.06916 24 1PY 0.01816 0.01036 0.45142 0.06422 -0.52304 25 1PZ -0.00335 0.02492 -0.16549 -0.24980 0.31939 26 8 H 1S 0.73709 -0.28186 -0.01778 -0.01465 -0.01415 27 9 H 1S 0.01491 -0.00383 0.57173 -0.64883 0.13429 28 10 H 1S -0.04522 -0.00965 -0.01994 -0.00588 0.02151 29 11 O 1S 0.00399 0.01656 0.00061 0.01056 -0.00336 30 1PX -0.01718 -0.08536 0.00446 -0.00150 0.00806 31 1PY 0.00217 0.00896 0.00082 0.00075 0.00019 32 1PZ 0.00915 0.04192 -0.00122 -0.00048 -0.00242 33 12 O 1S -0.00069 -0.00316 0.00023 0.00076 0.00029 34 1PX -0.00332 -0.01066 0.00026 0.01536 -0.00597 35 1PY 0.00053 -0.00279 0.00113 0.01414 -0.00319 36 1PZ -0.00349 -0.01613 0.00030 -0.01680 0.00721 37 13 S 1S 0.00398 0.02417 -0.00106 -0.00148 -0.00143 38 1PX 0.00532 0.01441 0.00024 -0.03246 0.01309 39 1PY -0.00260 -0.00618 -0.00040 -0.02020 0.00715 40 1PZ 0.00049 0.00292 0.00098 0.03402 -0.01089 41 1D 0 0.00082 0.00204 0.00018 0.00902 -0.00297 42 1D+1 0.00073 0.00190 -0.00027 -0.00471 0.00170 43 1D-1 -0.00025 -0.00135 0.00045 0.00181 -0.00006 44 1D+2 0.00355 0.01583 -0.00037 -0.00050 -0.00098 45 1D-2 -0.00106 -0.00589 0.00072 -0.00339 0.00255 46 14 C 1S -0.00945 0.01214 0.00453 0.00354 0.00101 47 1PX 0.00873 -0.04284 -0.00715 0.00988 -0.00218 48 1PY -0.00212 0.00799 0.00319 -0.00113 0.00034 49 1PZ 0.00569 0.00904 -0.00500 -0.02297 0.00620 50 15 H 1S -0.00087 0.00737 -0.00204 -0.01744 0.00716 51 16 H 1S 0.00211 -0.00577 -0.00113 -0.00270 -0.00109 52 17 C 1S -0.01822 -0.02142 0.02457 0.01479 0.03127 53 1PX -0.00924 -0.01322 -0.02806 -0.04554 -0.02270 54 1PY 0.00418 0.03564 -0.01894 -0.00173 -0.02984 55 1PZ 0.00238 0.01705 -0.00423 0.01907 -0.01336 56 18 H 1S -0.01324 -0.00473 -0.00677 -0.00582 -0.00799 57 19 H 1S 0.00926 -0.00145 0.00257 0.00295 0.00089 21 22 23 24 25 21 1PZ 1.05355 22 7 C 1S 0.17157 1.10704 23 1PX -0.25186 -0.04747 0.99867 24 1PY 0.32343 -0.04847 0.04627 1.01240 25 1PZ 0.32661 -0.01617 0.02299 0.01014 0.95325 26 8 H 1S -0.00459 0.04545 -0.01011 0.06313 -0.02062 27 9 H 1S -0.44315 -0.01752 -0.00073 -0.01739 0.00587 28 10 H 1S -0.00930 0.57007 -0.51672 -0.58418 -0.17695 29 11 O 1S -0.01671 -0.00007 0.00564 -0.00251 -0.01009 30 1PX 0.01379 0.00042 -0.03747 0.01588 0.05782 31 1PY -0.00121 0.00107 0.00470 -0.00144 -0.00438 32 1PZ -0.00430 0.00068 0.01949 -0.00780 -0.02795 33 12 O 1S -0.00033 -0.00020 -0.00208 0.00076 0.00248 34 1PX -0.02385 -0.00112 -0.01241 0.00450 0.01647 35 1PY -0.01944 -0.00119 -0.00573 0.00178 0.00390 36 1PZ 0.02802 0.00062 -0.00534 0.00280 0.01111 37 13 S 1S -0.00101 0.00088 0.01632 -0.00683 -0.02298 38 1PX 0.05193 0.00212 0.01937 -0.00685 -0.02463 39 1PY 0.03174 0.00039 -0.00261 0.00164 0.00756 40 1PZ -0.05142 -0.00207 -0.00253 -0.00080 -0.00575 41 1D 0 -0.01378 -0.00106 -0.00204 0.00036 -0.00048 42 1D+1 0.00703 -0.00003 0.00375 -0.00172 -0.00639 43 1D-1 -0.00199 -0.00027 -0.00165 0.00060 0.00166 44 1D+2 -0.00109 0.00088 0.00899 -0.00327 -0.01120 45 1D-2 0.00708 0.00049 -0.00199 0.00108 0.00415 46 14 C 1S -0.00136 0.02347 0.01827 -0.00010 0.03661 47 1PX -0.01817 -0.03397 -0.05777 0.01608 -0.00233 48 1PY 0.00514 0.00154 0.00514 0.00012 0.00184 49 1PZ 0.02866 -0.00884 0.02183 -0.01151 -0.05918 50 15 H 1S 0.02402 -0.00486 0.00060 -0.00235 -0.01468 51 16 H 1S 0.00226 0.00456 0.00536 0.00072 0.00384 52 17 C 1S 0.02680 0.00417 -0.00673 0.00368 0.01373 53 1PX 0.02395 -0.00601 -0.01253 0.00305 0.01884 54 1PY -0.03849 -0.00659 0.01011 -0.00767 -0.01960 55 1PZ -0.03694 -0.00019 0.00375 -0.00142 -0.00753 56 18 H 1S -0.00606 -0.00242 -0.01574 0.00417 0.02304 57 19 H 1S 0.00140 -0.00123 0.00323 -0.00106 -0.00794 26 27 28 29 30 26 8 H 1S 0.85809 27 9 H 1S -0.01339 0.84716 28 10 H 1S -0.01394 -0.01221 0.85703 29 11 O 1S -0.00105 0.00046 0.00097 1.89114 30 1PX -0.00139 -0.00502 0.00021 0.07930 1.54283 31 1PY -0.00113 0.00073 -0.00031 0.14800 0.12499 32 1PZ -0.00041 0.00253 -0.00036 -0.08073 0.17027 33 12 O 1S -0.00007 -0.00035 0.00031 0.03750 0.04344 34 1PX -0.00039 -0.00041 0.00100 0.07163 -0.11189 35 1PY -0.00083 -0.00126 0.00187 -0.02714 0.08302 36 1PZ 0.00079 -0.00070 -0.00139 0.09608 0.05871 37 13 S 1S -0.00019 0.00197 -0.00014 0.00511 0.03420 38 1PX 0.00049 0.00008 -0.00257 -0.11522 0.30592 39 1PY 0.00126 0.00014 -0.00170 0.27470 0.17423 40 1PZ -0.00224 -0.00084 0.00421 -0.04545 0.03852 41 1D 0 -0.00051 -0.00029 0.00125 -0.04277 -0.02310 42 1D+1 0.00040 0.00008 -0.00003 -0.00909 0.01256 43 1D-1 -0.00044 -0.00033 0.00034 0.01542 0.06523 44 1D+2 -0.00023 0.00111 -0.00057 -0.10033 -0.11662 45 1D-2 -0.00033 -0.00048 -0.00017 -0.01875 0.14246 46 14 C 1S -0.00833 0.00496 -0.00739 0.01587 0.01868 47 1PX 0.01269 -0.00965 0.01395 0.03474 0.01198 48 1PY -0.00549 0.00103 -0.00075 -0.00572 0.00128 49 1PZ 0.00481 -0.00016 0.00338 -0.04432 -0.02090 50 15 H 1S -0.00163 0.00093 0.00687 -0.00538 0.00991 51 16 H 1S 0.00783 0.00029 -0.00381 0.00697 0.00013 52 17 C 1S -0.01344 -0.00813 0.00582 0.03051 -0.21137 53 1PX 0.01284 0.00832 -0.00819 0.14546 -0.41065 54 1PY 0.01048 0.00812 -0.00439 -0.09688 0.32062 55 1PZ -0.00225 0.00225 0.00038 -0.10490 0.33800 56 18 H 1S 0.00413 0.00738 0.00032 -0.00240 0.00406 57 19 H 1S 0.01924 -0.00260 -0.00068 -0.00711 0.01638 31 32 33 34 35 31 1PY 1.42897 32 1PZ -0.05316 1.73929 33 12 O 1S -0.03316 0.07479 1.88011 34 1PX -0.17026 0.03849 -0.03519 1.70980 35 1PY 0.16016 0.15998 -0.20082 0.04549 1.46654 36 1PZ -0.08144 0.03995 -0.17020 -0.01843 -0.15356 37 13 S 1S -0.17800 -0.06887 0.06975 -0.06176 0.17639 38 1PX 0.38887 -0.02626 -0.07886 0.44357 -0.32245 39 1PY -0.56237 0.11575 -0.25512 -0.18602 -0.09859 40 1PZ 0.14522 0.31960 -0.23975 -0.11246 -0.64410 41 1D 0 0.16042 -0.02938 0.00082 0.03046 0.19227 42 1D+1 0.02185 -0.02077 0.01149 -0.18421 0.03588 43 1D-1 -0.02751 0.26509 0.08064 0.13660 0.20863 44 1D+2 0.23592 -0.12995 -0.06036 -0.17349 0.00935 45 1D-2 0.17924 0.00489 0.01113 -0.22923 0.06338 46 14 C 1S 0.02627 -0.03058 0.00695 0.08153 0.03817 47 1PX 0.03850 -0.03054 0.01102 0.11206 0.05566 48 1PY 0.01906 -0.01157 0.01211 0.02999 0.01315 49 1PZ -0.07089 0.01846 -0.00016 -0.16739 -0.03623 50 15 H 1S -0.00367 -0.02156 0.01363 -0.00089 0.02427 51 16 H 1S -0.02745 0.01021 -0.00169 -0.00901 0.00511 52 17 C 1S 0.08714 0.11872 -0.00165 -0.01147 -0.01279 53 1PX 0.19930 0.29046 -0.01135 -0.04422 -0.00907 54 1PY -0.05916 -0.18711 0.00666 0.03615 0.00039 55 1PZ -0.13264 -0.16059 0.00537 0.03279 0.00071 56 18 H 1S 0.00983 -0.03660 -0.00272 0.00117 -0.02169 57 19 H 1S 0.00428 0.00777 0.00576 0.01413 -0.00575 36 37 38 39 40 36 1PZ 1.57723 37 13 S 1S 0.12978 1.86508 38 1PX -0.20120 0.25166 0.97312 39 1PY -0.56667 0.02585 0.05225 0.76405 40 1PZ -0.02445 0.11331 -0.01702 -0.02712 0.81205 41 1D 0 -0.22118 0.01951 -0.00574 -0.03523 -0.01597 42 1D+1 0.04468 0.02309 -0.00613 0.01355 -0.06404 43 1D-1 0.15133 -0.08997 -0.07403 -0.07913 -0.10005 44 1D+2 -0.27617 0.11415 0.08704 0.00413 0.06699 45 1D-2 0.04149 0.03035 0.00286 -0.05390 0.00518 46 14 C 1S -0.07731 0.03837 -0.18971 -0.07135 0.20586 47 1PX -0.11737 0.07826 -0.24461 -0.11908 0.32042 48 1PY -0.00336 0.01310 -0.06087 0.03011 0.06733 49 1PZ 0.16972 -0.12645 0.41188 0.16545 -0.37763 50 15 H 1S 0.02609 -0.01042 0.00924 0.02498 0.02719 51 16 H 1S -0.00684 0.00127 0.01318 -0.01918 0.00096 52 17 C 1S -0.01183 0.05011 0.02310 0.03262 -0.00967 53 1PX -0.05458 0.11487 0.07345 -0.00646 0.01363 54 1PY 0.03848 -0.07140 -0.06625 0.01964 -0.02108 55 1PZ 0.04132 -0.08603 -0.05888 0.00313 -0.02953 56 18 H 1S 0.01083 0.00673 -0.00400 0.02274 -0.03722 57 19 H 1S 0.01160 0.00413 -0.02862 0.04479 -0.00228 41 42 43 44 45 41 1D 0 0.07424 42 1D+1 -0.01017 0.03159 43 1D-1 -0.00369 -0.00597 0.10887 44 1D+2 0.06372 0.01227 -0.08196 0.13831 45 1D-2 0.01204 0.02869 -0.00408 0.03206 0.06109 46 14 C 1S 0.05013 -0.04836 -0.00380 0.01116 -0.00499 47 1PX 0.08822 -0.05863 -0.00610 0.00870 -0.01326 48 1PY 0.02381 -0.01692 0.02511 0.00811 -0.00800 49 1PZ -0.08619 0.09929 0.01895 -0.04127 0.01578 50 15 H 1S 0.01499 0.00171 0.01827 -0.01100 -0.00044 51 16 H 1S -0.00511 0.00461 -0.01362 -0.01039 0.00352 52 17 C 1S -0.00244 0.00553 -0.00233 0.01793 -0.00471 53 1PX 0.01036 0.01267 -0.00232 0.07043 -0.01005 54 1PY -0.00863 -0.01162 0.00093 -0.05336 0.00725 55 1PZ -0.00788 -0.01093 -0.00796 -0.04586 0.00701 56 18 H 1S -0.00527 0.00015 -0.01747 0.00067 -0.00117 57 19 H 1S -0.00869 -0.00324 0.00914 -0.02300 -0.00336 46 47 48 49 50 46 14 C 1S 1.13759 47 1PX 0.07705 1.08985 48 1PY -0.00768 0.02717 1.18158 49 1PZ -0.02333 -0.05572 0.00333 1.16504 50 15 H 1S 0.53615 0.31087 0.54688 0.51964 0.83132 51 16 H 1S 0.53522 0.10384 -0.78134 0.22923 0.02535 52 17 C 1S -0.03637 -0.02584 -0.01842 0.03763 0.00573 53 1PX -0.03679 -0.09149 -0.00806 0.09438 0.01277 54 1PY 0.03302 0.04444 -0.00251 -0.08166 -0.01930 55 1PZ 0.01797 0.05102 -0.00489 -0.10006 0.00064 56 18 H 1S 0.00446 0.00005 0.01297 -0.00320 0.04062 57 19 H 1S 0.01211 0.00529 0.00758 -0.00229 0.00163 51 52 53 54 55 51 16 H 1S 0.82703 52 17 C 1S 0.01300 1.12874 53 1PX 0.00749 -0.02985 0.84905 54 1PY -0.00717 0.07944 0.07300 0.98329 55 1PZ 0.00084 0.05186 0.14437 -0.10589 1.00805 56 18 H 1S 0.00312 0.54812 0.37178 0.06750 0.72251 57 19 H 1S 0.00088 0.54694 -0.08870 0.68527 -0.43694 56 57 56 18 H 1S 0.86425 57 19 H 1S -0.01315 0.85709 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08519 2 1PX 0.00000 0.91614 3 1PY 0.00000 0.00000 0.93697 4 1PZ 0.00000 0.00000 0.00000 0.91321 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09300 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.99918 7 1PY 0.00000 1.00930 8 1PZ 0.00000 0.00000 1.08291 9 3 H 1S 0.00000 0.00000 0.00000 0.83980 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.11019 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PX 1.00690 12 1PY 0.00000 1.06616 13 1PZ 0.00000 0.00000 1.04154 14 5 C 1S 0.00000 0.00000 0.00000 1.10557 15 1PX 0.00000 0.00000 0.00000 0.00000 0.96740 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PY 1.04483 17 1PZ 0.00000 0.95665 18 6 C 1S 0.00000 0.00000 1.10513 19 1PX 0.00000 0.00000 0.00000 1.05948 20 1PY 0.00000 0.00000 0.00000 0.00000 0.98610 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 1PZ 1.05355 22 7 C 1S 0.00000 1.10704 23 1PX 0.00000 0.00000 0.99867 24 1PY 0.00000 0.00000 0.00000 1.01240 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.95325 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85809 27 9 H 1S 0.00000 0.84716 28 10 H 1S 0.00000 0.00000 0.85703 29 11 O 1S 0.00000 0.00000 0.00000 1.89114 30 1PX 0.00000 0.00000 0.00000 0.00000 1.54283 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.42897 32 1PZ 0.00000 1.73929 33 12 O 1S 0.00000 0.00000 1.88011 34 1PX 0.00000 0.00000 0.00000 1.70980 35 1PY 0.00000 0.00000 0.00000 0.00000 1.46654 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 1.57723 37 13 S 1S 0.00000 1.86508 38 1PX 0.00000 0.00000 0.97312 39 1PY 0.00000 0.00000 0.00000 0.76405 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.81205 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 0.07424 42 1D+1 0.00000 0.03159 43 1D-1 0.00000 0.00000 0.10887 44 1D+2 0.00000 0.00000 0.00000 0.13831 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.06109 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 1.13759 47 1PX 0.00000 1.08985 48 1PY 0.00000 0.00000 1.18158 49 1PZ 0.00000 0.00000 0.00000 1.16504 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83132 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 0.82703 52 17 C 1S 0.00000 1.12874 53 1PX 0.00000 0.00000 0.84905 54 1PY 0.00000 0.00000 0.00000 0.98329 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.00805 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 0.86425 57 19 H 1S 0.00000 0.85709 Gross orbital populations: 1 1 1 C 1S 1.08519 2 1PX 0.91614 3 1PY 0.93697 4 1PZ 0.91321 5 2 C 1S 1.09300 6 1PX 0.99918 7 1PY 1.00930 8 1PZ 1.08291 9 3 H 1S 0.83980 10 4 C 1S 1.11019 11 1PX 1.00690 12 1PY 1.06616 13 1PZ 1.04154 14 5 C 1S 1.10557 15 1PX 0.96740 16 1PY 1.04483 17 1PZ 0.95665 18 6 C 1S 1.10513 19 1PX 1.05948 20 1PY 0.98610 21 1PZ 1.05355 22 7 C 1S 1.10704 23 1PX 0.99867 24 1PY 1.01240 25 1PZ 0.95325 26 8 H 1S 0.85809 27 9 H 1S 0.84716 28 10 H 1S 0.85703 29 11 O 1S 1.89114 30 1PX 1.54283 31 1PY 1.42897 32 1PZ 1.73929 33 12 O 1S 1.88011 34 1PX 1.70980 35 1PY 1.46654 36 1PZ 1.57723 37 13 S 1S 1.86508 38 1PX 0.97312 39 1PY 0.76405 40 1PZ 0.81205 41 1D 0 0.07424 42 1D+1 0.03159 43 1D-1 0.10887 44 1D+2 0.13831 45 1D-2 0.06109 46 14 C 1S 1.13759 47 1PX 1.08985 48 1PY 1.18158 49 1PZ 1.16504 50 15 H 1S 0.83132 51 16 H 1S 0.82703 52 17 C 1S 1.12874 53 1PX 0.84905 54 1PY 0.98329 55 1PZ 1.00805 56 18 H 1S 0.86425 57 19 H 1S 0.85709 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.851502 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184396 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.839798 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.224785 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.074439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.204261 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.071357 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858090 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847160 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857033 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.602229 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.633681 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 4.828392 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.574057 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.831317 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.827035 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.969124 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864250 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 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 0.857095 Mulliken charges: 1 1 C 0.148498 2 C -0.184396 3 H 0.160202 4 C -0.224785 5 C -0.074439 6 C -0.204261 7 C -0.071357 8 H 0.141910 9 H 0.152840 10 H 0.142967 11 O -0.602229 12 O -0.633681 13 S 1.171608 14 C -0.574057 15 H 0.168683 16 H 0.172965 17 C 0.030876 18 H 0.135750 19 H 0.142905 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.148498 2 C -0.184396 4 C -0.064584 5 C 0.067471 6 C -0.051421 7 C 0.071610 11 O -0.602229 12 O -0.633681 13 S 1.171608 14 C -0.232409 17 C 0.309532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3464 Y= 1.8912 Z= 2.9273 Tot= 3.5022 N-N= 3.439135939545D+02 E-N=-6.163993663406D+02 KE=-3.439381731640D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.146554 -0.918497 2 O -1.103136 -1.079473 3 O -1.058577 -0.921110 4 O -0.999069 -0.946825 5 O -0.982964 -0.994976 6 O -0.903130 -0.896372 7 O -0.859410 -0.866575 8 O -0.785870 -0.726771 9 O -0.774839 -0.730776 10 O -0.714333 -0.693310 11 O -0.635901 -0.615250 12 O -0.610713 -0.573586 13 O -0.600625 -0.500265 14 O -0.580511 -0.595400 15 O -0.552766 -0.468402 16 O -0.537706 -0.459365 17 O -0.525103 -0.518192 18 O -0.513651 -0.494033 19 O -0.500879 -0.497856 20 O -0.496957 -0.389827 21 O -0.477823 -0.426666 22 O -0.466478 -0.414336 23 O -0.448899 -0.395179 24 O -0.439376 -0.436594 25 O -0.418130 -0.278063 26 O -0.401228 -0.326953 27 O -0.362134 -0.380155 28 O -0.350268 -0.353254 29 O -0.309544 -0.298848 30 V -0.015465 -0.235118 31 V -0.007084 -0.223252 32 V 0.008738 -0.177467 33 V 0.023307 -0.250105 34 V 0.054925 -0.149783 35 V 0.089699 -0.167637 36 V 0.102842 -0.141641 37 V 0.135005 -0.205517 38 V 0.145013 -0.208315 39 V 0.168676 -0.233607 40 V 0.169457 -0.226812 41 V 0.174440 -0.192609 42 V 0.176559 -0.208924 43 V 0.185144 -0.214812 44 V 0.194755 -0.228370 45 V 0.197320 -0.249664 46 V 0.203502 -0.245842 47 V 0.208156 -0.245062 48 V 0.212173 -0.247869 49 V 0.221657 -0.228282 50 V 0.225710 -0.225857 51 V 0.228381 -0.235712 52 V 0.232702 -0.234612 53 V 0.243133 -0.077958 54 V 0.252432 -0.117888 55 V 0.261544 -0.112894 56 V 0.269363 -0.107910 57 V 0.296631 -0.038126 Total kinetic energy from orbitals=-3.439381731640D+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 -0.001766831 -0.002836465 -0.007150283 2 6 0.001080537 -0.006066373 -0.007273266 3 1 -0.000066397 0.000058234 0.000040028 4 6 0.001443054 0.002022813 0.003071580 5 6 0.003808539 0.001149856 0.004318267 6 6 -0.000677581 -0.002475628 0.002422200 7 6 -0.002743414 0.002795762 -0.000539640 8 1 0.000236169 -0.000017774 0.000181645 9 1 0.000131855 0.000240274 0.000031383 10 1 0.000105909 -0.000042064 -0.000000280 11 8 -0.039729063 0.029626819 0.019538442 12 8 -0.005452647 0.003132861 0.001622056 13 16 -0.015111242 -0.007764360 0.032884269 14 6 0.020615217 0.000692432 -0.023318851 15 1 -0.000782004 -0.000684961 0.000412456 16 1 0.000808441 -0.000076137 -0.001429509 17 6 0.038205258 -0.019574680 -0.023547700 18 1 -0.001823936 0.000967200 0.000269839 19 1 0.001718137 -0.001147809 -0.001532636 ------------------------------------------------------------------- Cartesian Forces: Max 0.039729063 RMS 0.011745140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.119369784 RMS 0.021264573 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.01300 0.01446 0.01733 0.01810 Eigenvalues --- 0.01845 0.01984 0.01992 0.02072 0.02102 Eigenvalues --- 0.02150 0.02220 0.02969 0.03651 0.05886 Eigenvalues --- 0.07225 0.11867 0.13363 0.15993 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19718 Eigenvalues --- 0.22000 0.22022 0.22407 0.24068 0.24227 Eigenvalues --- 0.24566 0.25000 0.25000 0.34252 0.34560 Eigenvalues --- 0.34803 0.34866 0.34891 0.34954 0.35053 Eigenvalues --- 0.35064 0.37013 0.38434 0.39609 0.39762 Eigenvalues --- 0.42254 0.43137 0.47306 0.48569 0.56694 Eigenvalues --- 0.99577 RFO step: Lambda=-1.35342243D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.27385664 RMS(Int)= 0.01630314 Iteration 2 RMS(Cart)= 0.05003611 RMS(Int)= 0.00099249 Iteration 3 RMS(Cart)= 0.00156299 RMS(Int)= 0.00073273 Iteration 4 RMS(Cart)= 0.00000232 RMS(Int)= 0.00073273 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67218 -0.00878 0.00000 -0.00928 -0.00928 2.66290 R2 2.69199 -0.00340 0.00000 -0.00360 -0.00356 2.68844 R3 2.73739 0.00875 0.00000 0.01005 0.01005 2.74743 R4 2.68664 -0.00654 0.00000 -0.00715 -0.00719 2.67945 R5 2.75827 -0.01136 0.00000 -0.01341 -0.01341 2.74485 R6 2.05749 -0.00005 0.00000 -0.00006 -0.00006 2.05743 R7 2.60672 0.00250 0.00000 0.00251 0.00255 2.60927 R8 2.60965 0.00160 0.00000 0.00147 0.00142 2.61108 R9 2.05853 -0.00012 0.00000 -0.00015 -0.00015 2.05838 R10 2.67877 -0.00034 0.00000 -0.00028 -0.00029 2.67848 R11 2.05571 -0.00009 0.00000 -0.00011 -0.00011 2.05560 R12 2.05996 -0.00004 0.00000 -0.00004 -0.00004 2.05991 R13 2.97356 0.00208 0.00000 0.00176 0.00176 2.97533 R14 3.14909 -0.08263 0.00000 -0.14832 -0.14832 3.00077 R15 2.72508 -0.00251 0.00000 -0.00132 -0.00132 2.72376 R16 2.05893 -0.00047 0.00000 -0.00058 -0.00058 2.05836 R17 2.05589 -0.00028 0.00000 -0.00035 -0.00035 2.05554 R18 2.06907 -0.00042 0.00000 -0.00053 -0.00053 2.06854 R19 2.06395 -0.00033 0.00000 -0.00041 -0.00041 2.06354 A1 2.07618 0.00304 0.00000 0.00370 0.00341 2.07958 A2 2.07963 -0.01376 0.00000 -0.02325 -0.02345 2.05618 A3 2.10793 0.00877 0.00000 0.01174 0.01147 2.11940 A4 2.08984 0.00341 0.00000 0.00438 0.00425 2.09409 A5 2.04162 -0.03279 0.00000 -0.05271 -0.05262 1.98900 A6 2.12801 0.02808 0.00000 0.04308 0.04288 2.17090 A7 2.07593 0.00198 0.00000 0.00285 0.00282 2.07875 A8 2.10124 -0.00364 0.00000 -0.00524 -0.00523 2.09601 A9 2.10561 0.00158 0.00000 0.00205 0.00202 2.10762 A10 2.10074 -0.00278 0.00000 -0.00441 -0.00459 2.09615 A11 2.07959 0.00113 0.00000 0.00173 0.00174 2.08133 A12 2.10274 0.00172 0.00000 0.00295 0.00296 2.10570 A13 2.09366 0.00025 0.00000 0.00101 0.00091 2.09457 A14 2.10971 -0.00038 0.00000 -0.00102 -0.00097 2.10875 A15 2.07975 0.00012 0.00000 -0.00001 0.00004 2.07980 A16 2.10461 -0.00031 0.00000 0.00040 0.00033 2.10495 A17 2.10263 0.00006 0.00000 -0.00042 -0.00046 2.10217 A18 2.07591 0.00021 0.00000 -0.00011 -0.00015 2.07576 A19 2.17898 -0.11937 0.00000 -0.18489 -0.18489 1.99409 A20 2.23910 -0.00957 0.00000 -0.01483 -0.01483 2.22428 A21 2.05485 -0.00038 0.00000 -0.00062 -0.00062 2.05423 A22 2.03721 0.00072 0.00000 0.00162 0.00162 2.03883 A23 1.91403 0.00006 0.00000 0.00034 0.00034 1.91437 A24 1.84105 -0.06768 0.00000 -0.11738 -0.11757 1.72347 A25 2.06190 0.00985 0.00000 0.01084 0.00748 2.06938 A26 2.05119 0.00963 0.00000 0.02509 0.02643 2.07762 A27 1.70693 -0.00255 0.00000 -0.03652 -0.03817 1.66876 A28 1.75902 0.05025 0.00000 0.10384 0.10488 1.86391 A29 1.96901 -0.00421 0.00000 0.00033 0.00013 1.96915 D1 -0.01222 -0.00963 0.00000 -0.03795 -0.03792 -0.05014 D2 -2.92611 -0.00716 0.00000 -0.01873 -0.01951 -2.94562 D3 2.92045 -0.01891 0.00000 -0.07786 -0.07739 2.84306 D4 0.00657 -0.01644 0.00000 -0.05865 -0.05897 -0.05241 D5 3.12775 -0.00094 0.00000 -0.00220 -0.00237 3.12538 D6 0.01657 0.00202 0.00000 0.01014 0.00988 0.02645 D7 0.19857 0.01127 0.00000 0.04271 0.04290 0.24147 D8 -2.91261 0.01423 0.00000 0.05504 0.05515 -2.85746 D9 0.83531 0.00603 0.00000 0.02469 0.02459 0.85989 D10 -3.11506 0.00655 0.00000 0.02647 0.02636 -3.08870 D11 -2.51911 -0.00418 0.00000 -0.01706 -0.01695 -2.53606 D12 -0.18629 -0.00367 0.00000 -0.01528 -0.01517 -0.20146 D13 0.00425 0.01099 0.00000 0.04110 0.04114 0.04539 D14 -3.12104 0.00613 0.00000 0.02148 0.02162 -3.09943 D15 2.90653 0.00005 0.00000 0.00777 0.00729 2.91382 D16 -0.21877 -0.00481 0.00000 -0.01185 -0.01223 -0.23100 D17 0.98032 -0.05024 0.00000 -0.17561 -0.17499 0.80533 D18 -0.90341 -0.00757 0.00000 -0.05939 -0.05979 -0.96320 D19 2.92294 -0.02859 0.00000 -0.11327 -0.11359 2.80934 D20 -1.92822 -0.04402 0.00000 -0.15015 -0.14946 -2.07768 D21 2.47123 -0.00135 0.00000 -0.03393 -0.03426 2.43698 D22 0.01440 -0.02236 0.00000 -0.08781 -0.08806 -0.07366 D23 -0.01279 0.00439 0.00000 0.01521 0.01533 0.00254 D24 3.11952 -0.00035 0.00000 -0.00237 -0.00228 3.11724 D25 -3.12345 0.00740 0.00000 0.02775 0.02777 -3.09568 D26 0.00886 0.00266 0.00000 0.01017 0.01017 0.01903 D27 -0.00023 -0.00463 0.00000 -0.01584 -0.01594 -0.01617 D28 -3.13006 -0.00390 0.00000 -0.01466 -0.01464 3.13848 D29 3.12485 0.00029 0.00000 0.00403 0.00385 3.12870 D30 -0.00498 0.00102 0.00000 0.00521 0.00514 0.00016 D31 0.00454 -0.00308 0.00000 -0.01242 -0.01234 -0.00780 D32 -3.12791 0.00159 0.00000 0.00490 0.00500 -3.12290 D33 3.13457 -0.00379 0.00000 -0.01359 -0.01362 3.12096 D34 0.00213 0.00088 0.00000 0.00373 0.00372 0.00585 D35 1.78762 -0.01038 0.00000 -0.03753 -0.03753 1.75009 D36 -0.72825 -0.00335 0.00000 -0.01879 -0.02283 -0.75108 D37 1.40337 -0.01639 0.00000 -0.06147 -0.05859 1.34478 D38 -2.87058 -0.00940 0.00000 -0.04616 -0.04500 -2.91558 Item Value Threshold Converged? Maximum Force 0.119370 0.000450 NO RMS Force 0.021265 0.000300 NO Maximum Displacement 1.418289 0.001800 NO RMS Displacement 0.310773 0.001200 NO Predicted change in Energy=-6.997808D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.441747 -0.291396 0.737461 2 6 0 -0.788227 1.005690 0.309426 3 1 0 -1.039452 -2.379052 0.760382 4 6 0 -1.315287 -1.374897 0.442649 5 6 0 -1.963317 1.208443 -0.457713 6 6 0 -2.798080 0.144465 -0.741044 7 6 0 -2.470344 -1.155671 -0.281442 8 1 0 -2.198929 2.209757 -0.815925 9 1 0 -3.703984 0.287194 -1.326039 10 1 0 -3.132259 -1.985309 -0.530034 11 8 0 1.465259 1.112706 -0.183786 12 8 0 1.007468 -1.543126 -0.413571 13 16 0 1.492270 -0.386419 0.296704 14 6 0 0.925139 -0.517778 1.178072 15 1 0 1.346876 0.180989 1.899388 16 1 0 1.188679 -1.535657 1.456742 17 6 0 0.285551 1.975488 0.437055 18 1 0 0.755455 2.110282 1.416456 19 1 0 0.234731 2.901507 -0.139423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409147 0.000000 3 H 2.171655 3.423880 0.000000 4 C 1.422659 2.441871 1.088746 0.000000 5 C 2.448088 1.417903 3.899668 2.811448 0.000000 6 C 2.815715 2.425841 3.422746 2.430692 1.381722 7 C 2.429060 2.801807 2.151629 1.380769 2.424290 8 H 3.428770 2.169394 4.988617 3.900587 1.089246 9 H 3.903201 3.419447 4.308335 3.405389 2.152350 10 H 3.422680 3.891691 2.489990 2.149442 3.401721 11 O 2.541037 2.309309 4.399705 3.783123 3.440834 12 O 2.234262 3.200579 2.503362 2.481250 4.049524 13 S 1.985881 2.671853 3.255028 2.980062 3.879925 14 C 1.453879 2.451759 2.738325 2.508986 3.741499 15 H 2.184582 2.786894 3.680449 3.410276 4.191535 16 H 2.173440 3.418031 2.482097 2.706303 4.596771 17 C 2.399577 1.452514 4.563134 3.713192 2.538971 18 H 2.768102 2.197406 4.879165 4.169262 3.423090 19 H 3.379523 2.200461 5.506133 4.585738 2.792703 6 7 8 9 10 6 C 0.000000 7 C 1.417391 0.000000 8 H 2.151748 3.418398 0.000000 9 H 1.087774 2.166774 2.494325 0.000000 10 H 2.166134 1.090060 4.307136 2.474825 0.000000 11 O 4.407276 4.543571 3.876776 5.357917 5.554705 12 O 4.175810 3.501821 4.952474 5.136189 4.164904 13 S 4.445881 4.077782 4.647906 5.485262 4.962481 14 C 4.240746 3.750518 4.601660 5.324221 4.640447 15 H 4.914659 4.594980 4.905258 5.993817 5.536930 16 H 4.852558 4.068675 5.537963 5.916486 4.777026 17 C 3.774830 4.232652 2.792397 4.677095 5.320207 18 H 4.598571 4.894393 3.704295 5.543602 5.973024 19 H 4.142604 4.878349 2.618945 4.874030 5.947282 11 12 13 14 15 11 O 0.000000 12 O 2.704777 0.000000 13 S 1.574476 1.441352 0.000000 14 C 2.192000 1.895110 1.056268 0.000000 15 H 2.285110 2.904746 1.706367 1.089236 0.000000 16 H 3.127564 1.879086 1.660904 1.087744 1.779841 17 C 1.587939 3.691257 2.656027 2.678536 2.546578 18 H 2.014883 4.093886 2.833771 2.644299 2.074891 19 H 2.171630 4.519628 3.547121 3.728802 3.576987 16 17 18 19 16 H 0.000000 17 C 3.766104 0.000000 18 H 3.671808 1.094626 0.000000 19 H 4.811048 1.091979 1.821523 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.161810 -0.295822 0.626667 2 6 0 -0.565807 1.021719 0.332444 3 1 0 -0.774455 -2.378744 0.673436 4 6 0 -1.092014 -1.359340 0.460503 5 6 0 -1.864738 1.266709 -0.180595 6 6 0 -2.754384 0.221931 -0.342221 7 6 0 -2.362662 -1.100008 -0.013544 8 1 0 -2.150779 2.284913 -0.441169 9 1 0 -3.754711 0.396939 -0.732056 10 1 0 -3.072554 -1.913327 -0.164525 11 8 0 1.549679 1.138203 -0.586283 12 8 0 1.016580 -1.501391 -0.839596 13 16 0 1.647599 -0.381706 -0.187203 14 6 0 1.261229 -0.550416 0.781279 15 1 0 1.825765 0.111689 1.436530 16 1 0 1.558914 -1.581645 0.957735 17 6 0 0.526505 1.978226 0.290658 18 1 0 1.180220 2.064732 1.164373 19 1 0 0.378037 2.930240 -0.223194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9865983 1.0967424 0.8006145 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 362.7021270959 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998001 0.019215 -0.058229 0.015303 Ang= 7.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.741412441039 A.U. after 21 cycles NFock= 20 Conv=0.57D-08 -V/T= 1.0211 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 -0.185446719 0.013090817 0.020603768 2 6 -0.021765561 0.000083036 -0.006293726 3 1 0.000131965 -0.001116480 0.000033594 4 6 -0.001182610 0.000956985 0.007175709 5 6 0.003633415 0.003904577 0.007465742 6 6 0.000364639 -0.006894610 0.002914059 7 6 -0.005588738 0.004700261 -0.003340177 8 1 0.000984517 -0.000340958 0.000057358 9 1 -0.000218559 0.000218425 -0.000408235 10 1 0.000577668 0.000217008 0.000391472 11 8 -0.008652989 0.076241088 -0.024433525 12 8 0.009742613 -0.107462495 -0.162273504 13 16 0.815261604 0.155232885 -1.134795460 14 6 -0.623446195 -0.096663036 1.134943623 15 1 -0.001610377 0.038847360 0.093742720 16 1 -0.009342079 -0.087313668 0.078101118 17 6 0.034379602 -0.001087671 -0.018473794 18 1 -0.008167290 0.010025567 0.004751754 19 1 0.000345095 -0.002639091 -0.000162497 ------------------------------------------------------------------- Cartesian Forces: Max 1.134943623 RMS 0.257132935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 4.317415152 RMS 0.810011116 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 DE= 7.81D-01 DEPred=-7.00D-02 R=-1.12D+01 Trust test=-1.12D+01 RLast= 4.44D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77771. Iteration 1 RMS(Cart)= 0.21454342 RMS(Int)= 0.01102262 Iteration 2 RMS(Cart)= 0.03453794 RMS(Int)= 0.00023067 Iteration 3 RMS(Cart)= 0.00054075 RMS(Int)= 0.00012590 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00012590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66290 0.43597 0.00722 0.00000 0.00722 2.67012 R2 2.68844 0.06403 0.00277 0.00000 0.00276 2.69120 R3 2.74743 -0.17781 -0.00781 0.00000 -0.00781 2.73962 R4 2.67945 0.04998 0.00559 0.00000 0.00560 2.68504 R5 2.74485 0.59279 0.01043 0.00000 0.01043 2.75528 R6 2.05743 0.00107 0.00005 0.00000 0.00005 2.05748 R7 2.60927 -0.05055 -0.00198 0.00000 -0.00199 2.60729 R8 2.61108 -0.06066 -0.00111 0.00000 -0.00110 2.60997 R9 2.05838 -0.00055 0.00012 0.00000 0.00012 2.05850 R10 2.67848 -0.12243 0.00022 0.00000 0.00022 2.67871 R11 2.05560 0.00043 0.00009 0.00000 0.00009 2.05568 R12 2.05991 -0.00061 0.00003 0.00000 0.00003 2.05995 R13 2.97533 -0.42716 -0.00137 0.00000 -0.00137 2.97396 R14 3.00077 1.05577 0.11535 0.00000 0.11535 3.11612 R15 2.72376 0.16293 0.00103 0.00000 0.00103 2.72479 R16 2.05836 0.08638 0.00045 0.00000 0.00045 2.05881 R17 2.05554 0.09945 0.00027 0.00000 0.00027 2.05581 R18 2.06854 0.00198 0.00041 0.00000 0.00041 2.06895 R19 2.06354 -0.00217 0.00032 0.00000 0.00032 2.06386 A1 2.07958 -0.18536 -0.00265 0.00000 -0.00260 2.07698 A2 2.05618 0.66038 0.01824 0.00000 0.01827 2.07445 A3 2.11940 -0.35013 -0.00892 0.00000 -0.00887 2.11052 A4 2.09409 -0.11278 -0.00331 0.00000 -0.00328 2.09081 A5 1.98900 1.61327 0.04092 0.00000 0.04091 2.02990 A6 2.17090 -1.40670 -0.03335 0.00000 -0.03332 2.13758 A7 2.07875 -0.09765 -0.00219 0.00000 -0.00219 2.07657 A8 2.09601 0.17732 0.00407 0.00000 0.00407 2.10008 A9 2.10762 -0.07370 -0.00157 0.00000 -0.00156 2.10606 A10 2.09615 0.15971 0.00357 0.00000 0.00360 2.09975 A11 2.08133 -0.08030 -0.00135 0.00000 -0.00135 2.07998 A12 2.10570 -0.07897 -0.00230 0.00000 -0.00231 2.10340 A13 2.09457 -0.01731 -0.00071 0.00000 -0.00069 2.09388 A14 2.10875 0.00766 0.00075 0.00000 0.00075 2.10949 A15 2.07980 0.01025 -0.00003 0.00000 -0.00004 2.07976 A16 2.10495 -0.00297 -0.00026 0.00000 -0.00025 2.10470 A17 2.10217 0.00172 0.00035 0.00000 0.00036 2.10253 A18 2.07576 0.00615 0.00012 0.00000 0.00012 2.07588 A19 1.99409 4.31742 0.14379 0.00000 0.14379 2.13788 A20 2.22428 -0.15811 0.01153 0.00000 0.01153 2.23581 A21 2.05423 -0.04479 0.00048 0.00000 0.00048 2.05471 A22 2.03883 -0.03765 -0.00126 0.00000 -0.00126 2.03757 A23 1.91437 0.00012 -0.00027 0.00000 -0.00027 1.91410 A24 1.72347 2.93459 0.09144 0.00000 0.09150 1.81497 A25 2.06938 -0.45041 -0.00582 0.00000 -0.00523 2.06415 A26 2.07762 -0.31389 -0.02056 0.00000 -0.02080 2.05682 A27 1.66876 0.30490 0.02969 0.00000 0.02998 1.69874 A28 1.86391 -2.37250 -0.08157 0.00000 -0.08176 1.78214 A29 1.96915 0.17544 -0.00010 0.00000 -0.00008 1.96907 D1 -0.05014 0.41343 0.02949 0.00000 0.02949 -0.02066 D2 -2.94562 0.22369 0.01517 0.00000 0.01530 -2.93031 D3 2.84306 0.90661 0.06018 0.00000 0.06010 2.90317 D4 -0.05241 0.71687 0.04586 0.00000 0.04592 -0.00649 D5 3.12538 0.08166 0.00185 0.00000 0.00188 3.12726 D6 0.02645 -0.07566 -0.00768 0.00000 -0.00764 0.01881 D7 0.24147 -0.57901 -0.03337 0.00000 -0.03340 0.20807 D8 -2.85746 -0.73632 -0.04289 0.00000 -0.04291 -2.90037 D9 0.85989 -0.22283 -0.01912 0.00000 -0.01910 0.84079 D10 -3.08870 -0.32210 -0.02050 0.00000 -0.02049 -3.10918 D11 -2.53606 0.31149 0.01318 0.00000 0.01317 -2.52289 D12 -0.20146 0.21222 0.01180 0.00000 0.01178 -0.18968 D13 0.04539 -0.47572 -0.03200 0.00000 -0.03200 0.01339 D14 -3.09943 -0.31959 -0.01681 0.00000 -0.01684 -3.11626 D15 2.91382 0.20646 -0.00567 0.00000 -0.00559 2.90823 D16 -0.23100 0.36259 0.00951 0.00000 0.00958 -0.22142 D17 0.80533 2.31848 0.13609 0.00000 0.13601 0.94134 D18 -0.96320 0.36176 0.04650 0.00000 0.04655 -0.91665 D19 2.80934 1.29261 0.08834 0.00000 0.08840 2.89775 D20 -2.07768 1.88129 0.11623 0.00000 0.11613 -1.96154 D21 2.43698 -0.07543 0.02664 0.00000 0.02667 2.46365 D22 -0.07366 0.85542 0.06848 0.00000 0.06853 -0.00513 D23 0.00254 -0.19410 -0.01192 0.00000 -0.01194 -0.00940 D24 3.11724 0.02112 0.00177 0.00000 0.00176 3.11900 D25 -3.09568 -0.35360 -0.02160 0.00000 -0.02160 -3.11728 D26 0.01903 -0.13838 -0.00791 0.00000 -0.00791 0.01112 D27 -0.01617 0.20639 0.01240 0.00000 0.01241 -0.00375 D28 3.13848 0.15157 0.01139 0.00000 0.01139 -3.13332 D29 3.12870 0.04804 -0.00299 0.00000 -0.00296 3.12574 D30 0.00016 -0.00678 -0.00400 0.00000 -0.00399 -0.00383 D31 -0.00780 0.12546 0.00960 0.00000 0.00958 0.00178 D32 -3.12290 -0.08648 -0.00389 0.00000 -0.00391 -3.12682 D33 3.12096 0.17936 0.01059 0.00000 0.01060 3.13155 D34 0.00585 -0.03258 -0.00290 0.00000 -0.00289 0.00295 D35 1.75009 0.19416 0.02919 0.00000 0.02919 1.77927 D36 -0.75108 0.47844 0.01775 0.00000 0.01844 -0.73264 D37 1.34478 0.68013 0.04556 0.00000 0.04508 1.38985 D38 -2.91558 0.37878 0.03499 0.00000 0.03480 -2.88078 Item Value Threshold Converged? Maximum Force 4.317415 0.000450 NO RMS Force 0.810011 0.000300 NO Maximum Displacement 1.122695 0.001800 NO RMS Displacement 0.241637 0.001200 NO Predicted change in Energy=-6.355950D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523763 -0.316750 0.834779 2 6 0 -0.802951 0.976483 0.338721 3 1 0 -1.205200 -2.377147 0.914557 4 6 0 -1.427660 -1.378006 0.543539 5 6 0 -1.959059 1.192467 -0.458537 6 6 0 -2.818625 0.147933 -0.737176 7 6 0 -2.546294 -1.147635 -0.230544 8 1 0 -2.151852 2.188382 -0.855499 9 1 0 -3.702212 0.301386 -1.352869 10 1 0 -3.228509 -1.962723 -0.472376 11 8 0 1.547953 1.209935 -0.314156 12 8 0 1.601572 -1.420610 -0.972633 13 16 0 1.885502 -0.311621 -0.095939 14 6 0 0.790741 -0.587083 1.383197 15 1 0 1.196204 0.124259 2.101906 16 1 0 0.978621 -1.602074 1.726700 17 6 0 0.277472 1.951158 0.431226 18 1 0 0.756040 2.103973 1.404005 19 1 0 0.181824 2.874890 -0.143542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412966 0.000000 3 H 2.171625 3.426401 0.000000 4 C 1.424119 2.444552 1.088772 0.000000 5 C 2.451628 1.420864 3.898183 2.809604 0.000000 6 C 2.820171 2.430431 3.421606 2.429713 1.381139 7 C 2.432266 2.806276 2.149765 1.379716 2.423407 8 H 3.432696 2.171266 4.987313 3.898831 1.089309 9 H 3.907740 3.423879 4.307066 3.404454 2.152310 10 H 3.425425 3.896171 2.487791 2.148728 3.401018 11 O 2.818303 2.451020 4.685802 4.035760 3.510027 12 O 3.000382 3.639703 3.514885 3.387749 4.446411 13 S 2.582793 3.012626 3.852264 3.538807 4.144202 14 C 1.449745 2.464858 2.721715 2.500378 3.757683 15 H 2.181372 2.798523 3.665183 3.401466 4.201502 16 H 2.169041 3.427746 2.455482 2.690774 4.605940 17 C 2.438902 1.458033 4.600668 3.742115 2.523759 18 H 2.796751 2.199208 4.915939 4.199182 3.416383 19 H 3.411969 2.192329 5.534193 4.598874 2.741012 6 7 8 9 10 6 C 0.000000 7 C 1.417510 0.000000 8 H 2.149888 3.416893 0.000000 9 H 1.087819 2.166892 2.492337 0.000000 10 H 2.166332 1.090078 4.305537 2.475046 0.000000 11 O 4.513735 4.725250 3.865097 5.428501 5.736322 12 O 4.696159 4.222560 5.208334 5.589274 4.886085 13 S 4.769820 4.511968 4.809072 5.760052 5.387110 14 C 4.250147 3.748890 4.623183 5.334984 4.635720 15 H 4.917296 4.589589 4.921009 5.996776 5.528156 16 H 4.853070 4.057382 5.552943 5.917525 4.760877 17 C 3.768634 4.244303 2.759266 4.662899 5.331685 18 H 4.603149 4.914277 3.683521 5.543076 5.994619 19 H 4.097730 4.861162 2.534605 4.813640 5.927985 11 12 13 14 15 11 O 0.000000 12 O 2.712238 0.000000 13 S 1.573750 1.441897 0.000000 14 C 2.585276 2.627194 1.860705 0.000000 15 H 2.672036 3.464640 2.344279 1.089473 0.000000 16 H 3.520885 2.776220 2.410335 1.087888 1.779985 17 C 1.648979 3.884956 2.825568 2.759051 2.640607 18 H 2.092489 4.334284 3.059511 2.691360 2.144779 19 H 2.160438 4.599391 3.613673 3.832358 3.692827 16 17 18 19 16 H 0.000000 17 C 3.846469 0.000000 18 H 3.726722 1.094842 0.000000 19 H 4.916899 1.092147 1.821796 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.409988 -0.328802 0.808635 2 6 0 -0.710515 0.974842 0.354024 3 1 0 -1.098819 -2.386557 0.892955 4 6 0 -1.337003 -1.379562 0.554349 5 6 0 -1.911847 1.211769 -0.366754 6 6 0 -2.793732 0.177253 -0.610885 7 6 0 -2.499417 -1.128880 -0.145343 8 1 0 -2.122031 2.215853 -0.733131 9 1 0 -3.712349 0.346832 -1.168324 10 1 0 -3.200522 -1.935640 -0.359494 11 8 0 1.597463 1.207389 -0.437594 12 8 0 1.593306 -1.410860 -1.145401 13 16 0 1.937713 -0.319746 -0.267950 14 6 0 0.933835 -0.616360 1.270384 15 1 0 1.387246 0.079419 1.975551 16 1 0 1.135715 -1.638508 1.583368 17 6 0 0.379944 1.941725 0.397588 18 1 0 0.918207 2.074008 1.341757 19 1 0 0.255352 2.876376 -0.153492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7750467 0.8903847 0.7250898 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 347.3795836277 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.007389 -0.014881 0.000248 Ang= 1.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998871 -0.012125 0.043323 -0.015254 Ang= -5.45 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) = -0.461417852558E-01 A.U. after 17 cycles NFock= 16 Conv=0.46D-08 -V/T= 0.9987 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022463483 -0.002888117 -0.007388455 2 6 -0.005061545 -0.009214411 -0.007238117 3 1 -0.000037542 -0.000159716 0.000020830 4 6 0.004066796 0.003647109 0.005308741 5 6 0.004998507 0.002500558 0.006131603 6 6 -0.000870673 -0.005101571 0.002930212 7 6 -0.004420991 0.004465431 -0.002130180 8 1 0.000343457 -0.000029192 0.000102207 9 1 0.000063048 0.000236985 -0.000156596 10 1 0.000143772 -0.000073017 0.000031287 11 8 -0.043442426 0.042785506 0.017538992 12 8 -0.005098733 -0.003413668 -0.009455343 13 16 0.025412518 -0.008625964 -0.002522383 14 6 0.011895205 -0.003307798 0.002631524 15 1 -0.004315371 0.001609002 0.011954464 16 1 -0.003553697 -0.005922411 0.006933329 17 6 0.044523894 -0.018109401 -0.025047611 18 1 -0.003592875 0.002870772 0.001707635 19 1 0.001410139 -0.001270098 -0.001352140 ------------------------------------------------------------------- Cartesian Forces: Max 0.044523894 RMS 0.012706205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.068592553 RMS 0.015379578 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.01446 0.01556 0.01747 0.01832 Eigenvalues --- 0.01948 0.01992 0.02072 0.02102 0.02125 Eigenvalues --- 0.02213 0.02398 0.03002 0.03641 0.05896 Eigenvalues --- 0.08491 0.11785 0.13464 0.15985 0.15991 Eigenvalues --- 0.15998 0.15999 0.15999 0.16000 0.18428 Eigenvalues --- 0.22000 0.22391 0.22941 0.24039 0.24193 Eigenvalues --- 0.24471 0.24934 0.34252 0.34560 0.34803 Eigenvalues --- 0.34844 0.34891 0.34954 0.35036 0.35064 Eigenvalues --- 0.36792 0.38337 0.39565 0.39722 0.42190 Eigenvalues --- 0.43100 0.47305 0.48565 0.56574 0.99419 Eigenvalues --- 3.65079 RFO step: Lambda=-2.84665141D-02 EMin= 2.34592329D-03 Quartic linear search produced a step of -0.24537. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.06835572 RMS(Int)= 0.00121897 Iteration 2 RMS(Cart)= 0.00187477 RMS(Int)= 0.00026012 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00026012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67012 0.01276 0.00051 0.00544 0.00599 2.67611 R2 2.69120 -0.00315 0.00020 -0.00393 -0.00373 2.68747 R3 2.73962 0.01321 -0.00055 0.01537 0.01483 2.75445 R4 2.68504 -0.00450 0.00039 -0.00665 -0.00622 2.67883 R5 2.75528 0.02254 0.00073 0.01363 0.01436 2.76965 R6 2.05748 0.00015 0.00000 0.00011 0.00011 2.05759 R7 2.60729 0.00067 -0.00014 0.00163 0.00146 2.60874 R8 2.60997 0.00029 -0.00008 0.00078 0.00070 2.61067 R9 2.05850 -0.00012 0.00001 -0.00018 -0.00017 2.05832 R10 2.67871 -0.00797 0.00002 -0.00597 -0.00600 2.67271 R11 2.05568 0.00007 0.00001 0.00002 0.00002 2.05570 R12 2.05995 -0.00004 0.00000 -0.00006 -0.00006 2.05989 R13 2.97396 0.01434 -0.00010 0.00900 0.00891 2.98286 R14 3.11612 -0.03415 0.00809 -0.12985 -0.12176 2.99436 R15 2.72479 0.00938 0.00007 0.00267 0.00274 2.72753 R16 2.05881 0.00733 0.00003 0.00644 0.00647 2.06528 R17 2.05581 0.00710 0.00002 0.00630 0.00632 2.06213 R18 2.06895 0.00035 0.00003 0.00009 0.00012 2.06907 R19 2.06386 -0.00049 0.00002 -0.00063 -0.00061 2.06325 A1 2.07698 -0.00226 -0.00020 -0.00033 -0.00051 2.07647 A2 2.07445 0.01675 0.00127 0.01204 0.01317 2.08763 A3 2.11052 -0.01256 -0.00064 -0.00739 -0.00815 2.10237 A4 2.09081 -0.00626 -0.00024 -0.00439 -0.00472 2.08609 A5 2.02990 0.04253 0.00287 0.03138 0.03408 2.06398 A6 2.13758 -0.03438 -0.00235 -0.01918 -0.02190 2.11568 A7 2.07657 -0.00212 -0.00016 -0.00109 -0.00127 2.07530 A8 2.10008 0.00416 0.00029 0.00253 0.00285 2.10292 A9 2.10606 -0.00197 -0.00011 -0.00127 -0.00140 2.10466 A10 2.09975 0.00600 0.00024 0.00473 0.00503 2.10478 A11 2.07998 -0.00336 -0.00009 -0.00326 -0.00342 2.07656 A12 2.10340 -0.00265 -0.00016 -0.00132 -0.00155 2.10184 A13 2.09388 -0.00007 -0.00005 -0.00034 -0.00039 2.09349 A14 2.10949 -0.00024 0.00005 -0.00061 -0.00056 2.10893 A15 2.07976 0.00033 0.00000 0.00099 0.00098 2.08074 A16 2.10470 -0.00151 -0.00002 -0.00228 -0.00232 2.10238 A17 2.10253 0.00061 0.00002 0.00076 0.00079 2.10332 A18 2.07588 0.00094 0.00001 0.00152 0.00154 2.07742 A19 2.13788 0.06859 0.01008 -0.00492 0.00516 2.14304 A20 2.23581 -0.01694 0.00081 -0.02816 -0.02735 2.20846 A21 2.05471 -0.00693 0.00003 -0.02383 -0.02472 2.02998 A22 2.03757 -0.00591 -0.00009 -0.02079 -0.02181 2.01576 A23 1.91410 0.00039 -0.00002 -0.01395 -0.01534 1.89876 A24 1.81497 0.05987 0.00640 0.02769 0.03409 1.84906 A25 2.06415 -0.00833 -0.00055 -0.00453 -0.00528 2.05887 A26 2.05682 -0.00914 -0.00138 -0.00578 -0.00717 2.04965 A27 1.69874 -0.00034 0.00201 0.00391 0.00587 1.70461 A28 1.78214 -0.04058 -0.00567 -0.01291 -0.01852 1.76362 A29 1.96907 0.00352 -0.00001 -0.00242 -0.00252 1.96655 D1 -0.02066 0.00560 0.00207 -0.00630 -0.00420 -0.02486 D2 -2.93031 0.00144 0.00103 -0.03958 -0.03907 -2.96939 D3 2.90317 0.01376 0.00424 0.01461 0.01909 2.92226 D4 -0.00649 0.00960 0.00320 -0.01867 -0.01578 -0.02227 D5 3.12726 0.00201 0.00012 0.00810 0.00818 3.13543 D6 0.01881 -0.00062 -0.00055 0.00217 0.00151 0.02032 D7 0.20807 -0.01012 -0.00233 -0.01578 -0.01807 0.19000 D8 -2.90037 -0.01276 -0.00300 -0.02171 -0.02474 -2.92511 D9 0.84079 0.00427 -0.00135 0.04772 0.04586 0.88665 D10 -3.10918 -0.01052 -0.00144 -0.02895 -0.02999 -3.13917 D11 -2.52289 0.01402 0.00093 0.07002 0.07054 -2.45235 D12 -0.18968 -0.00077 0.00083 -0.00665 -0.00531 -0.19499 D13 0.01339 -0.00695 -0.00224 0.00621 0.00406 0.01744 D14 -3.11626 -0.00593 -0.00117 -0.00823 -0.00924 -3.12550 D15 2.90823 0.00829 -0.00042 0.04868 0.04775 2.95598 D16 -0.22142 0.00931 0.00065 0.03424 0.03446 -0.18696 D17 0.94134 0.03448 0.00957 -0.00480 0.00484 0.94618 D18 -0.91665 0.00041 0.00325 -0.02519 -0.02186 -0.93851 D19 2.89775 0.02035 0.00618 -0.00487 0.00133 2.89908 D20 -1.96154 0.02574 0.00818 -0.04144 -0.03331 -1.99485 D21 2.46365 -0.00833 0.00186 -0.06184 -0.06001 2.40364 D22 -0.00513 0.01161 0.00479 -0.04152 -0.03683 -0.04196 D23 -0.00940 -0.00299 -0.00083 0.00227 0.00152 -0.00788 D24 3.11900 0.00031 0.00013 0.00197 0.00215 3.12115 D25 -3.11728 -0.00567 -0.00151 -0.00377 -0.00527 -3.12255 D26 0.01112 -0.00237 -0.00055 -0.00406 -0.00464 0.00648 D27 -0.00375 0.00332 0.00087 -0.00182 -0.00108 -0.00483 D28 -3.13332 0.00192 0.00080 -0.00552 -0.00474 -3.13806 D29 3.12574 0.00229 -0.00022 0.01280 0.01239 3.13813 D30 -0.00383 0.00089 -0.00028 0.00910 0.00873 0.00491 D31 0.00178 0.00159 0.00068 -0.00249 -0.00179 0.00000 D32 -3.12682 -0.00166 -0.00027 -0.00220 -0.00240 -3.12922 D33 3.13155 0.00296 0.00074 0.00113 0.00180 3.13336 D34 0.00295 -0.00029 -0.00020 0.00143 0.00119 0.00414 D35 1.77927 -0.00145 0.00205 -0.05004 -0.04799 1.73128 D36 -0.73264 0.00054 0.00108 -0.02682 -0.02591 -0.75855 D37 1.38985 0.00969 0.00332 -0.02180 -0.01836 1.37149 D38 -2.88078 0.00340 0.00250 -0.02633 -0.02378 -2.90457 Item Value Threshold Converged? Maximum Force 0.068593 0.000450 NO RMS Force 0.015380 0.000300 NO Maximum Displacement 0.215652 0.001800 NO RMS Displacement 0.067791 0.001200 NO Predicted change in Energy=-1.051175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518151 -0.351458 0.807348 2 6 0 -0.777337 0.946815 0.304604 3 1 0 -1.250155 -2.389712 0.928634 4 6 0 -1.453386 -1.390595 0.546520 5 6 0 -1.942104 1.176265 -0.470111 6 6 0 -2.833615 0.150933 -0.720035 7 6 0 -2.584073 -1.142726 -0.205713 8 1 0 -2.124934 2.174747 -0.865083 9 1 0 -3.726956 0.321902 -1.316766 10 1 0 -3.291499 -1.943376 -0.421846 11 8 0 1.553203 1.299260 -0.311106 12 8 0 1.714721 -1.324647 -0.924633 13 16 0 1.990620 -0.197503 -0.066333 14 6 0 0.793950 -0.660395 1.361892 15 1 0 1.177557 0.033537 2.114044 16 1 0 0.920925 -1.680632 1.727657 17 6 0 0.288736 1.949066 0.388652 18 1 0 0.742823 2.134794 1.367491 19 1 0 0.169474 2.860942 -0.199859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416137 0.000000 3 H 2.169105 3.427154 0.000000 4 C 1.422146 2.445210 1.088829 0.000000 5 C 2.448159 1.417573 3.892490 2.803775 0.000000 6 C 2.818983 2.431377 3.417650 2.426005 1.381507 7 C 2.433193 2.809075 2.149664 1.380488 2.420692 8 H 3.429357 2.166103 4.981660 3.892976 1.089217 9 H 3.906623 3.423392 4.304557 3.402000 2.152314 10 H 3.425868 3.898967 2.487990 2.149874 3.399317 11 O 2.875120 2.436130 4.796278 4.124368 3.501082 12 O 2.988741 3.588999 3.655058 3.493642 4.453483 13 S 2.661007 3.018053 4.037123 3.695975 4.185283 14 C 1.457591 2.483934 2.712308 2.499708 3.770351 15 H 2.175109 2.815982 3.629203 3.377446 4.209034 16 H 2.164396 3.436953 2.419674 2.667688 4.603149 17 C 2.473618 1.465634 4.635166 3.770046 2.512239 18 H 2.843460 2.202704 4.963437 4.233874 3.391812 19 H 3.436104 2.194268 5.555016 4.611542 2.714762 6 7 8 9 10 6 C 0.000000 7 C 1.414338 0.000000 8 H 2.149207 3.413386 0.000000 9 H 1.087831 2.164661 2.490688 0.000000 10 H 2.164418 1.090048 4.303053 2.474266 0.000000 11 O 4.553026 4.805357 3.821263 5.463209 5.830787 12 O 4.786079 4.362290 5.195406 5.698836 5.069305 13 S 4.880777 4.673403 4.816986 5.875716 5.574517 14 C 4.260505 3.755139 4.638678 5.345906 4.638820 15 H 4.912767 4.573262 4.936235 5.992316 5.505577 16 H 4.841735 4.038846 5.555493 5.906052 4.736445 17 C 3.769821 4.262098 2.729210 4.656382 5.350336 18 H 4.591773 4.928016 3.634558 5.520030 6.009072 19 H 4.078392 4.859158 2.485497 4.782925 5.925292 11 12 13 14 15 11 O 0.000000 12 O 2.699516 0.000000 13 S 1.578463 1.443347 0.000000 14 C 2.686193 2.552889 1.919926 0.000000 15 H 2.761253 3.371463 2.338482 1.092899 0.000000 16 H 3.665526 2.791322 2.561703 1.091233 1.775818 17 C 1.584545 3.804648 2.776901 2.830500 2.726946 18 H 2.042675 4.262176 3.008730 2.795662 2.271919 19 H 2.089481 4.520203 3.562090 3.902416 3.790065 16 17 18 19 16 H 0.000000 17 C 3.920115 0.000000 18 H 3.836523 1.094904 0.000000 19 H 4.990580 1.091826 1.820056 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449721 -0.418854 0.751644 2 6 0 -0.685669 0.923343 0.366574 3 1 0 -1.252404 -2.433968 0.757285 4 6 0 -1.437479 -1.401299 0.465926 5 6 0 -1.881553 1.253385 -0.319317 6 6 0 -2.824552 0.282325 -0.595648 7 6 0 -2.597410 -1.055861 -0.198138 8 1 0 -2.047007 2.285740 -0.624705 9 1 0 -3.742093 0.530667 -1.124628 10 1 0 -3.346169 -1.812080 -0.434140 11 8 0 1.619342 1.243302 -0.354037 12 8 0 1.644989 -1.327654 -1.176786 13 16 0 2.011218 -0.282294 -0.251393 14 6 0 0.877959 -0.815676 1.203716 15 1 0 1.329011 -0.197183 1.983746 16 1 0 0.985232 -1.865470 1.481589 17 6 0 0.421467 1.878574 0.465908 18 1 0 0.935619 1.970361 1.428217 19 1 0 0.305423 2.837819 -0.042488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8134338 0.8619686 0.7035808 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.4153283524 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999426 -0.032332 0.005996 0.008171 Ang= -3.88 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) = -0.535739632689E-01 A.U. after 18 cycles NFock= 17 Conv=0.29D-08 -V/T= 0.9984 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012105658 -0.000228153 -0.009534445 2 6 -0.005235689 -0.010790311 -0.004738742 3 1 0.000107407 -0.000261371 -0.000241893 4 6 0.005074282 0.003324472 0.005143978 5 6 0.004457430 0.003710792 0.006079301 6 6 -0.002137598 -0.005168158 0.002028969 7 6 -0.004538386 0.003831139 -0.002304472 8 1 0.000126400 0.000036286 -0.000563731 9 1 0.000100893 0.000298928 -0.000267883 10 1 0.000188201 -0.000130864 0.000135757 11 8 -0.036018756 0.033760250 0.014027442 12 8 0.002554721 -0.003539891 -0.016965710 13 16 0.003060131 -0.027176178 0.011658046 14 6 0.014064562 0.017426468 0.002839243 15 1 -0.005975707 -0.000436926 0.012235107 16 1 0.002152930 -0.001936841 -0.003086205 17 6 0.041148828 -0.018020025 -0.020035938 18 1 -0.005838257 0.003846420 0.004435786 19 1 -0.001185735 0.001453963 -0.000844609 ------------------------------------------------------------------- Cartesian Forces: Max 0.041148828 RMS 0.011580522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.030747810 RMS 0.010425184 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 DE= -7.43D-03 DEPred=-1.05D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 2.5227D-01 6.4864D-01 Trust test= 7.07D-01 RLast= 2.16D-01 DXMaxT set to 2.52D-01 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.01199 0.01600 0.01753 0.01888 Eigenvalues --- 0.01961 0.02018 0.02058 0.02102 0.02125 Eigenvalues --- 0.02220 0.02396 0.02924 0.04993 0.05924 Eigenvalues --- 0.07417 0.09084 0.11924 0.15293 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16024 0.16280 Eigenvalues --- 0.22000 0.22453 0.23059 0.24187 0.24343 Eigenvalues --- 0.24657 0.34240 0.34548 0.34753 0.34803 Eigenvalues --- 0.34890 0.34954 0.34991 0.35064 0.36308 Eigenvalues --- 0.37958 0.38749 0.39669 0.42023 0.42629 Eigenvalues --- 0.47300 0.48494 0.54047 0.97631 1.37081 Eigenvalues --- 3.48103 RFO step: Lambda=-4.06041395D-02 EMin= 1.84461807D-03 Quartic linear search produced a step of 0.06836. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.384 Iteration 1 RMS(Cart)= 0.05997600 RMS(Int)= 0.00505170 Iteration 2 RMS(Cart)= 0.00693815 RMS(Int)= 0.00036418 Iteration 3 RMS(Cart)= 0.00001559 RMS(Int)= 0.00036409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67611 -0.01844 0.00041 -0.00225 -0.00182 2.67429 R2 2.68747 -0.00549 -0.00025 -0.00929 -0.00954 2.67793 R3 2.75445 0.01059 0.00101 0.03025 0.03126 2.78571 R4 2.67883 -0.00698 -0.00043 -0.01445 -0.01486 2.66396 R5 2.76965 -0.00435 0.00098 0.01468 0.01567 2.78531 R6 2.05759 0.00017 0.00001 0.00023 0.00024 2.05783 R7 2.60874 0.00615 0.00010 0.00535 0.00543 2.61418 R8 2.61067 0.00414 0.00005 0.00328 0.00331 2.61398 R9 2.05832 0.00022 -0.00001 -0.00018 -0.00019 2.05813 R10 2.67271 0.00027 -0.00041 -0.00866 -0.00910 2.66361 R11 2.05570 0.00011 0.00000 0.00006 0.00006 2.05577 R12 2.05989 -0.00005 0.00000 -0.00012 -0.00012 2.05977 R13 2.98286 0.02986 0.00061 0.02479 0.02540 3.00826 R14 2.99436 -0.02936 -0.00832 -0.23247 -0.24079 2.75357 R15 2.72753 0.01236 0.00019 0.00628 0.00647 2.73400 R16 2.06528 0.00605 0.00044 0.01249 0.01294 2.07822 R17 2.06213 0.00103 0.00043 0.00965 0.01008 2.07221 R18 2.06907 0.00220 0.00001 0.00122 0.00122 2.07029 R19 2.06325 0.00180 -0.00004 -0.00004 -0.00008 2.06317 A1 2.07647 0.00132 -0.00003 0.00137 0.00131 2.07778 A2 2.08763 -0.02215 0.00090 -0.00462 -0.00387 2.08376 A3 2.10237 0.02164 -0.00056 0.00728 0.00661 2.10897 A4 2.08609 0.01055 -0.00032 0.00053 0.00019 2.08628 A5 2.06398 -0.03050 0.00233 0.00788 0.01010 2.07408 A6 2.11568 0.02008 -0.00150 -0.00475 -0.00641 2.10926 A7 2.07530 0.00204 -0.00009 0.00065 0.00053 2.07583 A8 2.10292 -0.00393 0.00019 -0.00055 -0.00034 2.10258 A9 2.10466 0.00195 -0.00010 0.00015 0.00002 2.10468 A10 2.10478 -0.00683 0.00034 0.00105 0.00142 2.10621 A11 2.07656 0.00354 -0.00023 -0.00180 -0.00206 2.07449 A12 2.10184 0.00329 -0.00011 0.00074 0.00061 2.10245 A13 2.09349 -0.00112 -0.00003 -0.00002 -0.00006 2.09343 A14 2.10893 0.00020 -0.00004 -0.00150 -0.00154 2.10739 A15 2.08074 0.00090 0.00007 0.00152 0.00159 2.08233 A16 2.10238 0.00008 -0.00016 -0.00228 -0.00245 2.09993 A17 2.10332 -0.00030 0.00005 0.00034 0.00040 2.10372 A18 2.07742 0.00023 0.00011 0.00195 0.00206 2.07948 A19 2.14304 0.03075 0.00035 -0.02684 -0.02649 2.11655 A20 2.20846 -0.02012 -0.00187 -0.05672 -0.05859 2.14987 A21 2.02998 -0.00781 -0.00169 -0.03677 -0.03981 1.99017 A22 2.01576 0.00149 -0.00149 -0.02279 -0.02564 1.99012 A23 1.89876 -0.00027 -0.00105 -0.01454 -0.01781 1.88094 A24 1.84906 -0.01015 0.00233 0.00372 0.00606 1.85513 A25 2.05887 -0.01185 -0.00036 -0.01755 -0.01797 2.04090 A26 2.04965 0.01100 -0.00049 0.00849 0.00795 2.05760 A27 1.70461 0.01620 0.00040 0.01457 0.01504 1.71964 A28 1.76362 -0.00326 -0.00127 -0.00048 -0.00178 1.76184 A29 1.96655 -0.00070 -0.00017 -0.00286 -0.00309 1.96346 D1 -0.02486 0.00391 -0.00029 0.00485 0.00458 -0.02027 D2 -2.96939 0.00092 -0.00267 -0.01503 -0.01781 -2.98720 D3 2.92226 0.01107 0.00131 0.02887 0.03015 2.95241 D4 -0.02227 0.00808 -0.00108 0.00900 0.00776 -0.01451 D5 3.13543 -0.00087 0.00056 0.00347 0.00404 3.13948 D6 0.02032 -0.00356 0.00010 -0.00729 -0.00721 0.01311 D7 0.19000 -0.00306 -0.00124 -0.01939 -0.02070 0.16930 D8 -2.92511 -0.00575 -0.00169 -0.03016 -0.03195 -2.95706 D9 0.88665 0.00825 0.00314 0.06904 0.07136 0.95802 D10 -3.13917 0.00140 -0.00205 -0.01400 -0.01527 3.12874 D11 -2.45235 0.01312 0.00482 0.09274 0.09677 -2.35557 D12 -0.19499 0.00627 -0.00036 0.00969 0.01014 -0.18485 D13 0.01744 -0.00178 0.00028 0.00077 0.00105 0.01850 D14 -3.12550 -0.00005 -0.00063 -0.00598 -0.00657 -3.13207 D15 2.95598 -0.00458 0.00326 0.02273 0.02584 2.98182 D16 -0.18696 -0.00285 0.00236 0.01598 0.01821 -0.16875 D17 0.94618 0.01069 0.00033 0.00484 0.00513 0.95131 D18 -0.93851 0.00302 -0.00149 -0.00716 -0.00860 -0.94711 D19 2.89908 0.00549 0.00009 0.01113 0.01123 2.91030 D20 -1.99485 0.00891 -0.00228 -0.01604 -0.01838 -2.01323 D21 2.40364 0.00124 -0.00410 -0.02805 -0.03211 2.37154 D22 -0.04196 0.00370 -0.00252 -0.00975 -0.01228 -0.05424 D23 -0.00788 0.00074 0.00010 0.00403 0.00413 -0.00375 D24 3.12115 0.00145 0.00015 0.00500 0.00515 3.12630 D25 -3.12255 -0.00199 -0.00036 -0.00692 -0.00732 -3.12986 D26 0.00648 -0.00128 -0.00032 -0.00596 -0.00630 0.00019 D27 -0.00483 -0.00096 -0.00007 -0.00414 -0.00423 -0.00907 D28 -3.13806 0.00069 -0.00032 -0.00262 -0.00294 -3.14100 D29 3.13813 -0.00271 0.00085 0.00271 0.00351 -3.14154 D30 0.00491 -0.00106 0.00060 0.00423 0.00480 0.00971 D31 0.00000 0.00159 -0.00012 0.00173 0.00162 0.00162 D32 -3.12922 0.00091 -0.00016 0.00078 0.00062 -3.12859 D33 3.13336 -0.00003 0.00012 0.00022 0.00033 3.13369 D34 0.00414 -0.00072 0.00008 -0.00073 -0.00066 0.00348 D35 1.73128 0.02187 -0.00328 0.02004 0.01676 1.74804 D36 -0.75855 0.02238 -0.00177 0.07686 0.07504 -0.68351 D37 1.37149 0.01282 -0.00126 0.06506 0.06385 1.43535 D38 -2.90457 0.01581 -0.00163 0.06601 0.06439 -2.84018 Item Value Threshold Converged? Maximum Force 0.030748 0.000450 NO RMS Force 0.010425 0.000300 NO Maximum Displacement 0.271912 0.001800 NO RMS Displacement 0.064454 0.001200 NO Predicted change in Energy=-1.462350D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491871 -0.369376 0.795105 2 6 0 -0.739288 0.924695 0.278496 3 1 0 -1.239670 -2.395552 0.945695 4 6 0 -1.432855 -1.399987 0.549010 5 6 0 -1.899223 1.156762 -0.488298 6 6 0 -2.806476 0.138932 -0.721375 7 6 0 -2.569180 -1.148445 -0.198777 8 1 0 -2.074205 2.154643 -0.888032 9 1 0 -3.701669 0.316646 -1.313402 10 1 0 -3.286542 -1.943858 -0.400689 11 8 0 1.502296 1.352193 -0.262925 12 8 0 1.570831 -1.206678 -1.034639 13 16 0 1.868670 -0.183156 -0.056456 14 6 0 0.824053 -0.673012 1.386053 15 1 0 1.123555 0.015246 2.189818 16 1 0 0.915705 -1.696061 1.770019 17 6 0 0.325734 1.939987 0.364303 18 1 0 0.749342 2.132237 1.356185 19 1 0 0.210595 2.852001 -0.224732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415175 0.000000 3 H 2.165010 3.423387 0.000000 4 C 1.417100 2.440975 1.088957 0.000000 5 C 2.440668 1.409708 3.887194 2.798298 0.000000 6 C 2.813448 2.427021 3.414325 2.422600 1.383261 7 C 2.431041 2.806101 2.152368 1.383363 2.417983 8 H 3.421609 2.157675 4.976272 3.887392 1.089116 9 H 3.901184 3.417538 4.303601 3.400431 2.152999 10 H 3.423318 3.895946 2.491278 2.152646 3.397966 11 O 2.839002 2.345334 4.798409 4.104735 3.414574 12 O 2.881628 3.406424 3.637865 3.401095 4.233865 13 S 2.516344 2.853239 3.944715 3.570341 4.022298 14 C 1.474134 2.494672 2.723970 2.514511 3.778558 15 H 2.168584 2.819651 3.597863 3.351174 4.196731 16 H 2.166061 3.439768 2.411315 2.663504 4.600262 17 C 2.487414 1.473924 4.646010 3.779177 2.508147 18 H 2.848419 2.198998 4.962413 4.229672 3.371730 19 H 3.451203 2.206814 5.568661 4.623744 2.719308 6 7 8 9 10 6 C 0.000000 7 C 1.409524 0.000000 8 H 2.151066 3.410346 0.000000 9 H 1.087864 2.161345 2.491548 0.000000 10 H 2.161323 1.089982 4.301741 2.472904 0.000000 11 O 4.499744 4.778516 3.718338 5.408985 5.815145 12 O 4.590166 4.223949 4.960470 5.495224 4.953726 13 S 4.733165 4.543847 4.658657 5.732224 5.458460 14 C 4.275658 3.775149 4.644028 5.361777 4.658808 15 H 4.892391 4.549269 4.927053 5.970442 5.477022 16 H 4.840339 4.039859 5.552722 5.905812 4.736271 17 C 3.772696 4.270362 2.715534 4.655095 5.358919 18 H 4.575299 4.918675 3.606859 5.498597 5.999127 19 H 4.087801 4.871487 2.479231 4.787384 5.938114 11 12 13 14 15 11 O 0.000000 12 O 2.673586 0.000000 13 S 1.591904 1.446772 0.000000 14 C 2.698259 2.588867 1.847164 0.000000 15 H 2.819010 3.477108 2.374933 1.099745 0.000000 16 H 3.710634 2.921437 2.555980 1.096566 1.774261 17 C 1.457125 3.661804 2.658087 2.849572 2.770136 18 H 1.948569 4.187987 2.934194 2.806403 2.305782 19 H 1.979741 4.356498 3.462616 3.923861 3.835457 16 17 18 19 16 H 0.000000 17 C 3.942708 0.000000 18 H 3.854192 1.095552 0.000000 19 H 5.016082 1.091783 1.818683 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410224 -0.447017 0.736434 2 6 0 -0.586570 0.907810 0.367559 3 1 0 -1.305869 -2.418070 0.742671 4 6 0 -1.444312 -1.375636 0.459843 5 6 0 -1.771454 1.301220 -0.287081 6 6 0 -2.770129 0.381488 -0.551945 7 6 0 -2.602930 -0.966575 -0.175742 8 1 0 -1.891803 2.344940 -0.574028 9 1 0 -3.684703 0.683757 -1.057549 10 1 0 -3.392970 -1.682689 -0.401744 11 8 0 1.642250 1.224209 -0.290350 12 8 0 1.456529 -1.240100 -1.310523 13 16 0 1.897636 -0.346810 -0.261426 14 6 0 0.912750 -0.904741 1.198275 15 1 0 1.317507 -0.326267 2.041471 16 1 0 0.947183 -1.965740 1.473146 17 6 0 0.559316 1.828648 0.474583 18 1 0 1.060144 1.886710 1.447225 19 1 0 0.479410 2.802255 -0.012957 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8192797 0.9029576 0.7390059 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 349.0693242876 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.017131 -0.009175 0.018273 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.583432202507E-01 A.U. after 17 cycles NFock= 16 Conv=0.87D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017944469 -0.001539727 -0.002526402 2 6 -0.013592195 -0.009818812 -0.001501015 3 1 -0.000081871 -0.000388427 -0.000571032 4 6 0.006266785 0.002901059 0.006421964 5 6 0.002720438 0.005913641 0.005320419 6 6 -0.003622195 -0.006101433 0.000821457 7 6 -0.004960095 0.003135002 -0.002727176 8 1 -0.000306246 0.000210900 -0.001127834 9 1 -0.000065932 0.000428588 -0.000435320 10 1 0.000332448 -0.000297382 0.000258885 11 8 -0.001187245 0.015235080 -0.007249492 12 8 -0.003709761 -0.002331172 -0.011409859 13 16 0.043455607 -0.035425599 -0.001818802 14 6 -0.008428036 0.015583350 0.006110697 15 1 -0.002104336 -0.002066861 0.007040322 16 1 0.004954105 -0.000179236 -0.004720879 17 6 0.016521773 -0.000812620 -0.003607152 18 1 -0.010550305 0.008761155 0.011441767 19 1 -0.007698469 0.006792494 0.000279453 ------------------------------------------------------------------- Cartesian Forces: Max 0.043455607 RMS 0.009928495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.111607734 RMS 0.017474462 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 5 DE= -4.77D-03 DEPred=-1.46D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.21D-01 DXMaxT set to 2.52D-01 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.01124 0.01580 0.01734 0.01928 Eigenvalues --- 0.01960 0.02012 0.02076 0.02101 0.02133 Eigenvalues --- 0.02218 0.02413 0.03979 0.05122 0.05793 Eigenvalues --- 0.08399 0.11579 0.13025 0.15991 0.15998 Eigenvalues --- 0.15999 0.15999 0.16010 0.16078 0.20550 Eigenvalues --- 0.22000 0.22505 0.23600 0.24346 0.24644 Eigenvalues --- 0.29554 0.34249 0.34514 0.34803 0.34857 Eigenvalues --- 0.34893 0.34954 0.34995 0.35065 0.36952 Eigenvalues --- 0.37359 0.39155 0.40088 0.42093 0.42103 Eigenvalues --- 0.47311 0.47917 0.49692 0.86974 1.00872 Eigenvalues --- 3.08895 RFO step: Lambda=-2.96426572D-02 EMin= 3.55572575D-03 Quartic linear search produced a step of -0.28816. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 1.000 Iteration 1 RMS(Cart)= 0.14534876 RMS(Int)= 0.01210524 Iteration 2 RMS(Cart)= 0.02725445 RMS(Int)= 0.00075808 Iteration 3 RMS(Cart)= 0.00056832 RMS(Int)= 0.00071048 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00071048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67429 -0.01444 0.00052 -0.01694 -0.01640 2.65789 R2 2.67793 -0.00501 0.00275 -0.01220 -0.00946 2.66847 R3 2.78571 -0.00435 -0.00901 0.01916 0.01015 2.79586 R4 2.66396 -0.00018 0.00428 -0.01010 -0.00580 2.65816 R5 2.78531 0.02053 -0.00451 0.03250 0.02799 2.81330 R6 2.05783 0.00013 -0.00007 0.00036 0.00029 2.05812 R7 2.61418 0.00446 -0.00157 0.00770 0.00612 2.62029 R8 2.61398 0.00601 -0.00096 0.00797 0.00702 2.62101 R9 2.05813 0.00066 0.00006 0.00066 0.00072 2.05885 R10 2.66361 -0.00171 0.00262 -0.00663 -0.00402 2.65959 R11 2.05577 0.00036 -0.00002 0.00050 0.00048 2.05625 R12 2.05977 -0.00005 0.00004 -0.00013 -0.00010 2.05967 R13 3.00826 0.04385 -0.00732 0.05435 0.04704 3.05530 R14 2.75357 0.04903 0.06939 -0.11101 -0.04162 2.71194 R15 2.73400 0.01013 -0.00186 0.00852 0.00665 2.74065 R16 2.07822 0.00328 -0.00373 0.01338 0.00965 2.08787 R17 2.07221 -0.00107 -0.00290 0.00580 0.00290 2.07511 R18 2.07029 0.00782 -0.00035 0.01036 0.01000 2.08030 R19 2.06317 0.00634 0.00002 0.00748 0.00751 2.07068 A1 2.07778 0.00655 -0.00038 0.01146 0.01109 2.08888 A2 2.08376 -0.01844 0.00112 -0.03768 -0.03653 2.04723 A3 2.10897 0.01247 -0.00190 0.02758 0.02571 2.13469 A4 2.08628 -0.00034 -0.00005 -0.00115 -0.00129 2.08499 A5 2.07408 0.00480 -0.00291 0.00419 0.00119 2.07528 A6 2.10926 -0.00363 0.00185 0.00206 0.00385 2.11311 A7 2.07583 0.00154 -0.00015 0.00448 0.00432 2.08015 A8 2.10258 -0.00225 0.00010 -0.00584 -0.00583 2.09676 A9 2.10468 0.00073 0.00000 0.00162 0.00161 2.10628 A10 2.10621 -0.00116 -0.00041 -0.00217 -0.00262 2.10358 A11 2.07449 0.00126 0.00059 0.00148 0.00204 2.07654 A12 2.10245 -0.00010 -0.00017 0.00055 0.00035 2.10280 A13 2.09343 -0.00104 0.00002 0.00059 0.00056 2.09399 A14 2.10739 0.00006 0.00044 -0.00279 -0.00234 2.10505 A15 2.08233 0.00098 -0.00046 0.00212 0.00167 2.08400 A16 2.09993 -0.00168 0.00071 -0.00287 -0.00223 2.09770 A17 2.10372 0.00032 -0.00011 -0.00057 -0.00067 2.10305 A18 2.07948 0.00137 -0.00059 0.00335 0.00277 2.08225 A19 2.11655 0.11161 0.00763 0.13002 0.13766 2.25421 A20 2.14987 -0.01838 0.01688 -0.07247 -0.05559 2.09428 A21 1.99017 -0.00124 0.01147 -0.05078 -0.03994 1.95024 A22 1.99012 0.00549 0.00739 -0.02195 -0.01517 1.97495 A23 1.88094 -0.00216 0.00513 -0.03672 -0.03272 1.84822 A24 1.85513 0.06143 -0.00175 0.09932 0.09790 1.95303 A25 2.04090 -0.01370 0.00518 -0.04657 -0.04460 1.99630 A26 2.05760 -0.01464 -0.00229 -0.02848 -0.03328 2.02433 A27 1.71964 0.00135 -0.00433 0.03301 0.02942 1.74906 A28 1.76184 -0.02879 0.00051 -0.00271 -0.00158 1.76026 A29 1.96346 0.00364 0.00089 -0.01512 -0.01717 1.94630 D1 -0.02027 0.00540 -0.00132 0.00753 0.00620 -0.01407 D2 -2.98720 0.00045 0.00513 -0.02524 -0.02003 -3.00723 D3 2.95241 0.01044 -0.00869 0.01925 0.01052 2.96293 D4 -0.01451 0.00549 -0.00224 -0.01352 -0.01571 -0.03022 D5 3.13948 -0.00115 -0.00117 -0.00629 -0.00747 3.13201 D6 0.01311 -0.00304 0.00208 -0.02557 -0.02349 -0.01038 D7 0.16930 -0.00318 0.00596 -0.01167 -0.00575 0.16355 D8 -2.95706 -0.00508 0.00921 -0.03094 -0.02178 -2.97884 D9 0.95802 0.00352 -0.02056 0.20288 0.18193 1.13994 D10 3.12874 0.00413 0.00440 0.09062 0.09551 -3.05893 D11 -2.35557 0.00800 -0.02789 0.21307 0.18470 -2.17088 D12 -0.18485 0.00861 -0.00292 0.10081 0.09828 -0.08657 D13 0.01850 -0.00445 -0.00030 0.01460 0.01434 0.03284 D14 -3.13207 -0.00280 0.00189 -0.00335 -0.00145 -3.13352 D15 2.98182 0.00147 -0.00744 0.04826 0.04087 3.02269 D16 -0.16875 0.00312 -0.00525 0.03030 0.02508 -0.14367 D17 0.95131 0.02354 -0.00148 -0.05830 -0.06001 0.89131 D18 -0.94711 -0.01058 0.00248 -0.13934 -0.13519 -1.08230 D19 2.91030 0.02222 -0.00324 -0.00818 -0.01282 2.89748 D20 -2.01323 0.01817 0.00530 -0.09119 -0.08614 -2.09937 D21 2.37154 -0.01595 0.00925 -0.17223 -0.16133 2.21021 D22 -0.05424 0.01684 0.00354 -0.04107 -0.03896 -0.09320 D23 -0.00375 -0.00037 -0.00119 0.02150 0.02023 0.01647 D24 3.12630 0.00093 -0.00148 0.01273 0.01119 3.13749 D25 -3.12986 -0.00231 0.00211 0.00188 0.00394 -3.12592 D26 0.00019 -0.00100 0.00181 -0.00689 -0.00510 -0.00491 D27 -0.00907 0.00096 0.00122 -0.01916 -0.01791 -0.02698 D28 -3.14100 0.00143 0.00085 -0.00918 -0.00836 3.13383 D29 -3.14154 -0.00073 -0.00101 -0.00092 -0.00189 3.13976 D30 0.00971 -0.00026 -0.00138 0.00906 0.00767 0.01738 D31 0.00162 0.00150 -0.00047 0.00105 0.00053 0.00215 D32 -3.12859 0.00022 -0.00018 0.00972 0.00948 -3.11911 D33 3.13369 0.00103 -0.00010 -0.00882 -0.00893 3.12476 D34 0.00348 -0.00025 0.00019 -0.00015 0.00002 0.00350 D35 1.74804 0.00291 -0.00483 0.04683 0.04200 1.79004 D36 -0.68351 -0.00004 -0.02162 0.17095 0.14850 -0.53501 D37 1.43535 0.00722 -0.01840 0.16920 0.15255 1.58789 D38 -2.84018 0.00406 -0.01856 0.16199 0.14250 -2.69767 Item Value Threshold Converged? Maximum Force 0.111608 0.000450 NO RMS Force 0.017474 0.000300 NO Maximum Displacement 0.969842 0.001800 NO RMS Displacement 0.163948 0.001200 NO Predicted change in Energy=-1.925771D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549408 -0.392961 0.803730 2 6 0 -0.752475 0.885476 0.253647 3 1 0 -1.345225 -2.392653 1.022577 4 6 0 -1.515010 -1.403084 0.600572 5 6 0 -1.908900 1.135574 -0.507119 6 6 0 -2.863617 0.145162 -0.684059 7 6 0 -2.663585 -1.131881 -0.127359 8 1 0 -2.054535 2.126503 -0.935895 9 1 0 -3.762118 0.339378 -1.266281 10 1 0 -3.410924 -1.908190 -0.290994 11 8 0 1.589244 1.350716 -0.158072 12 8 0 2.084049 -0.987934 -1.318942 13 16 0 2.130039 -0.172489 -0.120493 14 6 0 0.777934 -0.674931 1.393298 15 1 0 0.972034 -0.048850 2.282705 16 1 0 0.889933 -1.714969 1.727369 17 6 0 0.348985 1.884242 0.328361 18 1 0 0.643501 2.160150 1.352566 19 1 0 0.239879 2.767955 -0.310252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406496 0.000000 3 H 2.163327 3.418879 0.000000 4 C 1.412094 2.437073 1.089110 0.000000 5 C 2.429601 1.406639 3.886654 2.797662 0.000000 6 C 2.803330 2.425754 3.414473 2.422000 1.386978 7 C 2.425423 2.804860 2.156380 1.386600 2.419735 8 H 3.411657 2.156506 4.976093 3.887133 1.089495 9 H 3.891372 3.415605 4.306302 3.401589 2.155150 10 H 3.417984 3.894683 2.495454 2.155113 3.401070 11 O 2.922209 2.422727 4.900801 4.218453 3.522092 12 O 3.434360 3.745473 4.383590 4.100013 4.594778 13 S 2.842927 3.093243 4.279392 3.914164 4.263043 14 C 1.479505 2.464919 2.756049 2.533025 3.756140 15 H 2.149550 2.822051 3.528600 3.293768 4.181598 16 H 2.161600 3.410524 2.439655 2.674078 4.577335 17 C 2.493740 1.488734 4.652323 3.788811 2.521225 18 H 2.870997 2.186587 4.979150 4.233355 3.320080 19 H 3.443156 2.201471 5.560653 4.615929 2.705675 6 7 8 9 10 6 C 0.000000 7 C 1.407397 0.000000 8 H 2.154936 3.412000 0.000000 9 H 1.088120 2.160676 2.493754 0.000000 10 H 2.161087 1.089930 4.305164 2.475092 0.000000 11 O 4.643059 4.924509 3.805782 5.557698 5.969909 12 O 5.115309 4.897002 5.193681 5.995181 5.665534 13 S 5.035386 4.888692 4.843645 6.024313 5.808958 14 C 4.271869 3.790153 4.614765 5.358568 4.680203 15 H 4.852994 4.494340 4.924598 5.929437 5.412153 16 H 4.833654 4.050617 5.524470 5.901174 4.754839 17 C 3.790806 4.287220 2.726525 4.672328 5.376156 18 H 4.528564 4.895351 3.538019 5.439030 5.974198 19 H 4.080498 4.865417 2.463173 4.777861 5.932543 11 12 13 14 15 11 O 0.000000 12 O 2.657392 0.000000 13 S 1.616794 1.450291 0.000000 14 C 2.677353 3.026575 2.090981 0.000000 15 H 2.880473 3.884625 2.670510 1.104851 0.000000 16 H 3.666381 3.351791 2.707712 1.098101 1.758149 17 C 1.435099 3.738107 2.757492 2.804898 2.818598 18 H 1.957457 4.372935 3.133831 2.838558 2.419251 19 H 1.962782 4.304082 3.500703 3.878795 3.897931 16 17 18 19 16 H 0.000000 17 C 3.899252 0.000000 18 H 3.900993 1.100845 0.000000 19 H 4.966999 1.095755 1.815847 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.588350 -0.493585 0.723408 2 6 0 -0.704836 0.853031 0.334452 3 1 0 -1.516537 -2.447566 0.703146 4 6 0 -1.619280 -1.404846 0.405925 5 6 0 -1.841250 1.270447 -0.381760 6 6 0 -2.860022 0.374785 -0.670902 7 6 0 -2.746476 -0.971054 -0.275187 8 1 0 -1.919799 2.313731 -0.685712 9 1 0 -3.742988 0.697922 -1.218586 10 1 0 -3.544003 -1.670121 -0.526590 11 8 0 1.663145 1.207982 -0.034710 12 8 0 2.001164 -0.999466 -1.475074 13 16 0 2.100645 -0.341057 -0.186686 14 6 0 0.716609 -0.933082 1.264572 15 1 0 0.951448 -0.434399 2.222101 16 1 0 0.758390 -2.011215 1.468797 17 6 0 0.460997 1.759652 0.522074 18 1 0 0.772450 1.888438 1.570058 19 1 0 0.411892 2.719902 -0.003462 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8278731 0.7751478 0.6715452 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 342.6996414686 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999109 -0.023522 0.033601 -0.009994 Ang= -4.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.514618963796E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014506738 -0.003477070 -0.006575976 2 6 -0.002333132 -0.001663601 -0.007256057 3 1 -0.000347702 0.000083798 -0.000746253 4 6 0.003160312 0.000656500 0.005369222 5 6 0.000138353 0.006106960 0.004616146 6 6 -0.002407691 -0.003469954 -0.000123180 7 6 -0.002570066 0.001545913 -0.001791983 8 1 -0.000446128 -0.000291972 -0.001463665 9 1 0.000080621 0.000478666 -0.000059363 10 1 0.000283451 -0.000058736 0.000520212 11 8 0.014071037 0.003950410 -0.014255588 12 8 -0.011109317 0.002770108 0.012628022 13 16 -0.021008189 -0.015699151 0.038262109 14 6 0.007131675 -0.001383111 -0.022378134 15 1 0.007221210 -0.000423274 -0.010386715 16 1 0.005484560 0.003496637 -0.006452195 17 6 0.002038807 -0.003856883 0.004430345 18 1 -0.007886487 0.005683057 0.007274217 19 1 -0.006008051 0.005551702 -0.001611165 ------------------------------------------------------------------- Cartesian Forces: Max 0.038262109 RMS 0.008756685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.181416497 RMS 0.031161113 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 1 3 4 6 5 DE= 6.88D-03 DEPred=-1.93D-02 R=-3.57D-01 Trust test=-3.57D-01 RLast= 5.12D-01 DXMaxT set to 1.26D-01 ITU= -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63227. Iteration 1 RMS(Cart)= 0.10705792 RMS(Int)= 0.00539544 Iteration 2 RMS(Cart)= 0.00805621 RMS(Int)= 0.00017589 Iteration 3 RMS(Cart)= 0.00005346 RMS(Int)= 0.00017357 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65789 -0.01736 0.01037 0.00000 0.01037 2.66826 R2 2.66847 -0.00438 0.00598 0.00000 0.00598 2.67445 R3 2.79586 0.00185 -0.00642 0.00000 -0.00642 2.78944 R4 2.65816 -0.00243 0.00367 0.00000 0.00366 2.66183 R5 2.81330 -0.02085 -0.01769 0.00000 -0.01769 2.79560 R6 2.05812 -0.00042 -0.00018 0.00000 -0.00018 2.05794 R7 2.62029 0.00621 -0.00387 0.00000 -0.00386 2.61643 R8 2.62101 0.00587 -0.00444 0.00000 -0.00444 2.61657 R9 2.05885 0.00037 -0.00045 0.00000 -0.00045 2.05839 R10 2.65959 0.00544 0.00254 0.00000 0.00254 2.66214 R11 2.05625 0.00005 -0.00031 0.00000 -0.00031 2.05594 R12 2.05967 -0.00023 0.00006 0.00000 0.00006 2.05973 R13 3.05530 0.00262 -0.02974 0.00000 -0.02974 3.02556 R14 2.71194 -0.02468 0.02632 0.00000 0.02632 2.73826 R15 2.74065 -0.01164 -0.00421 0.00000 -0.00421 2.73645 R16 2.08787 -0.00733 -0.00610 0.00000 -0.00610 2.08176 R17 2.07511 -0.00472 -0.00183 0.00000 -0.00183 2.07328 R18 2.08030 0.00608 -0.00632 0.00000 -0.00632 2.07397 R19 2.07068 0.00601 -0.00475 0.00000 -0.00475 2.06593 A1 2.08888 0.00461 -0.00701 0.00000 -0.00701 2.08186 A2 2.04723 -0.02654 0.02310 0.00000 0.02310 2.07033 A3 2.13469 0.01929 -0.01626 0.00000 -0.01626 2.11843 A4 2.08499 0.01086 0.00082 0.00000 0.00084 2.08582 A5 2.07528 -0.06450 -0.00075 0.00000 -0.00073 2.07455 A6 2.11311 0.05229 -0.00243 0.00000 -0.00241 2.11070 A7 2.08015 0.00415 -0.00273 0.00000 -0.00273 2.07742 A8 2.09676 -0.00716 0.00368 0.00000 0.00370 2.10046 A9 2.10628 0.00301 -0.00102 0.00000 -0.00101 2.10527 A10 2.10358 -0.01038 0.00166 0.00000 0.00167 2.10525 A11 2.07654 0.00624 -0.00129 0.00000 -0.00128 2.07525 A12 2.10280 0.00401 -0.00022 0.00000 -0.00021 2.10259 A13 2.09399 0.00023 -0.00035 0.00000 -0.00034 2.09364 A14 2.10505 -0.00057 0.00148 0.00000 0.00148 2.10653 A15 2.08400 0.00033 -0.00106 0.00000 -0.00106 2.08294 A16 2.09770 0.00147 0.00141 0.00000 0.00142 2.09912 A17 2.10305 -0.00124 0.00042 0.00000 0.00042 2.10347 A18 2.08225 -0.00036 -0.00175 0.00000 -0.00175 2.08050 A19 2.25421 -0.18142 -0.08704 0.00000 -0.08704 2.16717 A20 2.09428 -0.00067 0.03515 0.00000 0.03515 2.12943 A21 1.95024 0.01177 0.02525 0.00000 0.02549 1.97572 A22 1.97495 0.00820 0.00959 0.00000 0.00983 1.98478 A23 1.84822 0.00040 0.02069 0.00000 0.02109 1.86931 A24 1.95303 -0.11314 -0.06190 0.00000 -0.06200 1.89102 A25 1.99630 0.02381 0.02820 0.00000 0.02898 2.02528 A26 2.02433 0.00845 0.02104 0.00000 0.02165 2.04598 A27 1.74906 0.00526 -0.01860 0.00000 -0.01880 1.73026 A28 1.76026 0.08276 0.00100 0.00000 0.00084 1.76110 A29 1.94630 -0.00778 0.01085 0.00000 0.01153 1.95783 D1 -0.01407 -0.01528 -0.00392 0.00000 -0.00392 -0.01799 D2 -3.00723 -0.00963 0.01267 0.00000 0.01265 -2.99458 D3 2.96293 -0.03086 -0.00665 0.00000 -0.00664 2.95629 D4 -0.03022 -0.02521 0.00994 0.00000 0.00994 -0.02029 D5 3.13201 -0.00200 0.00472 0.00000 0.00473 3.13673 D6 -0.01038 0.00441 0.01485 0.00000 0.01485 0.00448 D7 0.16355 0.01893 0.00364 0.00000 0.00366 0.16721 D8 -2.97884 0.02535 0.01377 0.00000 0.01378 -2.96505 D9 1.13994 0.00054 -0.11503 0.00000 -0.11489 1.02505 D10 -3.05893 0.01521 -0.06039 0.00000 -0.06055 -3.11948 D11 -2.17088 -0.01712 -0.11678 0.00000 -0.11662 -2.28750 D12 -0.08657 -0.00245 -0.06214 0.00000 -0.06228 -0.14885 D13 0.03284 0.01591 -0.00907 0.00000 -0.00908 0.02376 D14 -3.13352 0.00977 0.00092 0.00000 0.00091 -3.13261 D15 3.02269 -0.00013 -0.02584 0.00000 -0.02585 2.99684 D16 -0.14367 -0.00627 -0.01586 0.00000 -0.01586 -0.15953 D17 0.89131 -0.07204 0.03794 0.00000 0.03799 0.92930 D18 -1.08230 -0.01858 0.08548 0.00000 0.08511 -0.99718 D19 2.89748 -0.04087 0.00811 0.00000 0.00841 2.90589 D20 -2.09937 -0.06244 0.05447 0.00000 0.05452 -2.04485 D21 2.21021 -0.00898 0.10200 0.00000 0.10164 2.31185 D22 -0.09320 -0.03127 0.02463 0.00000 0.02494 -0.06826 D23 0.01647 0.00577 -0.01279 0.00000 -0.01277 0.00371 D24 3.13749 -0.00134 -0.00708 0.00000 -0.00706 3.13043 D25 -3.12592 0.01228 -0.00249 0.00000 -0.00248 -3.12840 D26 -0.00491 0.00517 0.00322 0.00000 0.00323 -0.00168 D27 -0.02698 -0.00560 0.01133 0.00000 0.01132 -0.01566 D28 3.13383 -0.00518 0.00528 0.00000 0.00529 3.13912 D29 3.13976 0.00060 0.00119 0.00000 0.00119 3.14094 D30 0.01738 0.00102 -0.00485 0.00000 -0.00484 0.01254 D31 0.00215 -0.00515 -0.00034 0.00000 -0.00033 0.00182 D32 -3.11911 0.00189 -0.00600 0.00000 -0.00598 -3.12509 D33 3.12476 -0.00557 0.00565 0.00000 0.00565 3.13041 D34 0.00350 0.00146 -0.00001 0.00000 -0.00001 0.00349 D35 1.79004 -0.02955 -0.02655 0.00000 -0.02655 1.76348 D36 -0.53501 -0.02000 -0.09389 0.00000 -0.09370 -0.62871 D37 1.58789 -0.04100 -0.09645 0.00000 -0.09685 1.49104 D38 -2.69767 -0.02408 -0.09010 0.00000 -0.08990 -2.78757 Item Value Threshold Converged? Maximum Force 0.181416 0.000450 NO RMS Force 0.031161 0.000300 NO Maximum Displacement 0.627308 0.001800 NO RMS Displacement 0.105058 0.001200 NO Predicted change in Energy=-2.288189D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512358 -0.376883 0.799088 2 6 0 -0.743900 0.911577 0.269986 3 1 0 -1.276646 -2.394253 0.974278 4 6 0 -1.461611 -1.400871 0.568162 5 6 0 -1.902270 1.149466 -0.495310 6 6 0 -2.826328 0.140549 -0.708383 7 6 0 -2.602263 -1.143130 -0.173106 8 1 0 -2.066824 2.144895 -0.905821 9 1 0 -3.722564 0.323606 -1.297367 10 1 0 -3.330082 -1.932325 -0.361441 11 8 0 1.536576 1.353348 -0.221982 12 8 0 1.752092 -1.137733 -1.152580 13 16 0 1.959865 -0.184432 -0.082559 14 6 0 0.807476 -0.671592 1.390766 15 1 0 1.066904 -0.003624 2.227479 16 1 0 0.907069 -1.701027 1.756880 17 6 0 0.333791 1.921684 0.352457 18 1 0 0.709750 2.143998 1.359300 19 1 0 0.221126 2.823962 -0.254488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411982 0.000000 3 H 2.164396 3.421748 0.000000 4 C 1.415259 2.439556 1.089014 0.000000 5 C 2.436609 1.408577 3.887035 2.798101 0.000000 6 C 2.809744 2.426560 3.414393 2.422394 1.384628 7 C 2.428991 2.805649 2.153848 1.384556 2.418636 8 H 3.417960 2.157249 4.976246 3.887334 1.089255 9 H 3.897594 3.416832 4.304608 3.400872 2.153789 10 H 3.421374 3.895486 2.492815 2.153553 3.399117 11 O 2.869567 2.374398 4.836297 4.147189 3.455711 12 O 3.084742 3.528929 3.908404 3.654872 4.360923 13 S 2.631773 2.938686 4.058968 3.689128 4.106792 14 C 1.476109 2.483816 2.735798 2.521365 3.770446 15 H 2.161872 2.819287 3.574611 3.331519 4.190368 16 H 2.164601 3.429615 2.421083 2.667169 4.592392 17 C 2.489751 1.479370 4.648385 3.782772 2.512967 18 H 2.856961 2.195123 4.968877 4.231643 3.354300 19 H 3.448685 2.205349 5.566233 4.621425 2.714911 6 7 8 9 10 6 C 0.000000 7 C 1.408744 0.000000 8 H 2.152494 3.410964 0.000000 9 H 1.087958 2.161100 2.492364 0.000000 10 H 2.161236 1.089963 4.303010 2.473706 0.000000 11 O 4.554381 4.833713 3.752155 5.465837 5.873624 12 O 4.774227 4.463161 5.041890 5.668186 5.204400 13 S 4.837862 4.662651 4.724167 5.832998 5.578212 14 C 4.274404 3.780789 4.633413 5.360760 4.666805 15 H 4.878249 4.530349 4.924830 5.955722 5.454895 16 H 4.838096 4.043700 5.543026 5.904327 4.742809 17 C 3.779441 4.276648 2.719566 4.661522 5.365352 18 H 4.559930 4.911508 3.583314 5.478788 5.991461 19 H 4.085792 4.869904 2.473880 4.784565 5.936731 11 12 13 14 15 11 O 0.000000 12 O 2.667947 0.000000 13 S 1.601057 1.448066 0.000000 14 C 2.689410 2.752852 1.932877 0.000000 15 H 2.839335 3.630493 2.483213 1.101622 0.000000 16 H 3.693425 3.081610 2.606142 1.097131 1.768669 17 C 1.449026 3.692796 2.696123 2.833291 2.785672 18 H 1.951723 4.262132 3.010537 2.817461 2.343836 19 H 1.973365 4.341135 3.478967 3.907629 3.856259 16 17 18 19 16 H 0.000000 17 C 3.927478 0.000000 18 H 3.870558 1.097498 0.000000 19 H 4.999164 1.093243 1.818081 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473523 -0.457066 0.739392 2 6 0 -0.631617 0.891307 0.351333 3 1 0 -1.374830 -2.424841 0.750284 4 6 0 -1.503073 -1.385010 0.453202 5 6 0 -1.799051 1.284354 -0.331821 6 6 0 -2.801689 0.367830 -0.599955 7 6 0 -2.650456 -0.975914 -0.204939 8 1 0 -1.906978 2.325268 -0.634024 9 1 0 -3.704887 0.670624 -1.125504 10 1 0 -3.440584 -1.690292 -0.435981 11 8 0 1.653642 1.223973 -0.200656 12 8 0 1.650543 -1.168451 -1.381434 13 16 0 1.969268 -0.345320 -0.233495 14 6 0 0.843813 -0.899883 1.236819 15 1 0 1.184039 -0.339743 2.122292 16 1 0 0.882773 -1.965595 1.494572 17 6 0 0.519040 1.811794 0.482587 18 1 0 0.949757 1.904377 1.487781 19 1 0 0.448272 2.776686 -0.026487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8142869 0.8546154 0.7152837 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.6224223640 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.004916 0.012484 -0.004589 Ang= -1.62 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999586 0.018705 -0.021159 0.005559 Ang= 3.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.638263969004E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004219183 -0.002251795 -0.004745787 2 6 -0.008936914 -0.006928392 -0.003730081 3 1 -0.000221047 -0.000195967 -0.000616485 4 6 0.005286399 0.002142013 0.005973869 5 6 0.001753916 0.005907019 0.005059751 6 6 -0.003187045 -0.005104901 0.000508558 7 6 -0.004054131 0.002556091 -0.002378647 8 1 -0.000351268 0.000036885 -0.001261623 9 1 -0.000018306 0.000444259 -0.000300246 10 1 0.000300836 -0.000215999 0.000357008 11 8 0.003690376 0.010640763 -0.010182657 12 8 -0.006978929 0.000938176 0.000286576 13 16 0.015773534 -0.028117975 0.019394079 14 6 -0.000044462 0.009361015 -0.011573634 15 1 0.001402362 -0.001897133 -0.000794390 16 1 0.004972354 0.001326615 -0.005172916 17 6 0.011689060 -0.002543022 -0.000153819 18 1 -0.009772106 0.007607196 0.009761420 19 1 -0.007085446 0.006295154 -0.000430976 ------------------------------------------------------------------- Cartesian Forces: Max 0.028117975 RMS 0.007065329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031875482 RMS 0.010425314 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.01308 0.01588 0.01730 0.01927 Eigenvalues --- 0.01961 0.02021 0.02077 0.02101 0.02140 Eigenvalues --- 0.02218 0.02774 0.03815 0.05517 0.06081 Eigenvalues --- 0.08443 0.11490 0.12947 0.15989 0.15998 Eigenvalues --- 0.15998 0.15999 0.16012 0.16075 0.20937 Eigenvalues --- 0.22000 0.22502 0.23632 0.24362 0.24650 Eigenvalues --- 0.32069 0.34415 0.34673 0.34803 0.34883 Eigenvalues --- 0.34946 0.34954 0.35018 0.35068 0.36945 Eigenvalues --- 0.37576 0.39616 0.41348 0.42028 0.45268 Eigenvalues --- 0.47308 0.48704 0.65263 0.83195 1.01771 Eigenvalues --- 4.96401 RFO step: Lambda=-1.39930448D-02 EMin= 3.89103055D-03 Quartic linear search produced a step of -0.00064. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04751976 RMS(Int)= 0.00128344 Iteration 2 RMS(Cart)= 0.00201754 RMS(Int)= 0.00025727 Iteration 3 RMS(Cart)= 0.00000404 RMS(Int)= 0.00025724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66826 -0.01757 0.00000 -0.01257 -0.01253 2.65573 R2 2.67445 -0.00511 0.00000 -0.00907 -0.00906 2.66539 R3 2.78944 -0.00313 0.00000 0.01260 0.01260 2.80204 R4 2.66183 -0.00108 0.00000 -0.00831 -0.00828 2.65354 R5 2.79560 0.00283 -0.00001 0.01479 0.01479 2.81039 R6 2.05794 -0.00009 0.00000 0.00004 0.00004 2.05797 R7 2.61643 0.00519 0.00000 0.00699 0.00695 2.62338 R8 2.61657 0.00611 0.00000 0.00615 0.00614 2.62271 R9 2.05839 0.00056 0.00000 0.00050 0.00050 2.05889 R10 2.66214 0.00118 0.00000 -0.00360 -0.00364 2.65850 R11 2.05594 0.00025 0.00000 0.00030 0.00030 2.05625 R12 2.05973 -0.00011 0.00000 -0.00021 -0.00021 2.05952 R13 3.02556 0.03014 -0.00001 0.02943 0.02942 3.05497 R14 2.73826 0.01308 0.00001 -0.07029 -0.07028 2.66798 R15 2.73645 0.00017 0.00000 0.00455 0.00455 2.74100 R16 2.08176 -0.00142 0.00000 0.00683 0.00683 2.08859 R17 2.07328 -0.00252 0.00000 0.00419 0.00419 2.07747 R18 2.07397 0.00715 0.00000 0.00824 0.00824 2.08221 R19 2.06593 0.00617 0.00000 0.00652 0.00652 2.07245 A1 2.08186 0.00684 0.00000 0.00352 0.00356 2.08542 A2 2.07033 -0.02378 0.00001 -0.02528 -0.02537 2.04495 A3 2.11843 0.01582 -0.00001 0.02413 0.02407 2.14250 A4 2.08582 0.00379 0.00000 0.00741 0.00731 2.09314 A5 2.07455 -0.02657 0.00000 -0.01076 -0.01105 2.06350 A6 2.11070 0.02236 0.00000 0.00884 0.00859 2.11929 A7 2.07742 0.00290 0.00000 0.00329 0.00328 2.08069 A8 2.10046 -0.00471 0.00000 -0.00472 -0.00473 2.09573 A9 2.10527 0.00180 0.00000 0.00150 0.00149 2.10676 A10 2.10525 -0.00485 0.00000 -0.00662 -0.00656 2.09869 A11 2.07525 0.00324 0.00000 0.00467 0.00465 2.07990 A12 2.10259 0.00157 0.00000 0.00193 0.00189 2.10448 A13 2.09364 -0.00058 0.00000 0.00021 0.00020 2.09384 A14 2.10653 -0.00017 0.00000 -0.00194 -0.00194 2.10459 A15 2.08294 0.00074 0.00000 0.00171 0.00171 2.08465 A16 2.09912 -0.00059 0.00000 0.00028 0.00025 2.09937 A17 2.10347 -0.00022 0.00000 -0.00173 -0.00171 2.10176 A18 2.08050 0.00077 0.00000 0.00144 0.00146 2.08196 A19 2.16717 -0.03188 -0.00003 0.02009 0.02005 2.18723 A20 2.12943 -0.00908 0.00001 -0.04464 -0.04463 2.08480 A21 1.97572 0.00358 0.00001 -0.01218 -0.01219 1.96353 A22 1.98478 0.00641 0.00000 0.00237 0.00235 1.98712 A23 1.86931 -0.00113 0.00001 -0.00587 -0.00591 1.86341 A24 1.89102 -0.02129 -0.00002 0.02487 0.02493 1.91595 A25 2.02528 0.00318 0.00001 -0.02298 -0.02422 2.00106 A26 2.04598 -0.00593 0.00001 -0.01806 -0.01877 2.02721 A27 1.73026 0.00115 -0.00001 0.05115 0.05123 1.78149 A28 1.76110 0.02783 0.00000 0.00373 0.00396 1.76506 A29 1.95783 -0.00169 0.00000 -0.01616 -0.01737 1.94046 D1 -0.01799 -0.00497 0.00000 0.01029 0.01034 -0.00766 D2 -2.99458 -0.00425 0.00000 -0.02760 -0.02738 -3.02196 D3 2.95629 -0.01081 0.00000 0.02831 0.02812 2.98441 D4 -0.02029 -0.01008 0.00000 -0.00958 -0.00960 -0.02989 D5 3.13673 -0.00171 0.00000 -0.00250 -0.00243 3.13430 D6 0.00448 0.00054 0.00001 -0.01106 -0.01098 -0.00650 D7 0.16721 0.00823 0.00000 -0.01609 -0.01624 0.15096 D8 -2.96505 0.01047 0.00001 -0.02465 -0.02479 -2.98984 D9 1.02505 0.00316 -0.00004 0.06772 0.06770 1.09275 D10 -3.11948 0.00954 -0.00002 0.05200 0.05204 -3.06744 D11 -2.28750 -0.00381 -0.00004 0.08394 0.08384 -2.20365 D12 -0.14885 0.00257 -0.00002 0.06823 0.06818 -0.08066 D13 0.02376 0.00595 0.00000 -0.00406 -0.00414 0.01962 D14 -3.13261 0.00363 0.00000 -0.00567 -0.00576 -3.13836 D15 2.99684 0.00044 -0.00001 0.03273 0.03291 3.02976 D16 -0.15953 -0.00189 -0.00001 0.03112 0.03130 -0.12823 D17 0.92930 -0.02628 0.00001 0.00195 0.00184 0.93114 D18 -0.99718 -0.01568 0.00003 -0.06495 -0.06443 -1.06161 D19 2.90589 -0.00945 0.00000 0.01364 0.01310 2.91899 D20 -2.04485 -0.02364 0.00002 -0.03632 -0.03631 -2.08116 D21 2.31185 -0.01304 0.00004 -0.10322 -0.10258 2.20928 D22 -0.06826 -0.00680 0.00001 -0.02463 -0.02505 -0.09331 D23 0.00371 0.00288 0.00000 0.00525 0.00517 0.00887 D24 3.13043 -0.00018 0.00000 0.00539 0.00535 3.13578 D25 -3.12840 0.00515 0.00000 -0.00345 -0.00352 -3.13192 D26 -0.00168 0.00210 0.00000 -0.00331 -0.00333 -0.00501 D27 -0.01566 -0.00253 0.00000 -0.00173 -0.00166 -0.01731 D28 3.13912 -0.00196 0.00000 0.00033 0.00035 3.13946 D29 3.14094 -0.00018 0.00000 -0.00012 -0.00004 3.14090 D30 0.01254 0.00039 0.00000 0.00194 0.00196 0.01450 D31 0.00182 -0.00185 0.00000 0.00123 0.00122 0.00305 D32 -3.12509 0.00117 0.00000 0.00112 0.00107 -3.12403 D33 3.13041 -0.00242 0.00000 -0.00082 -0.00078 3.12963 D34 0.00349 0.00060 0.00000 -0.00094 -0.00094 0.00255 D35 1.76348 -0.01442 -0.00001 -0.06732 -0.06733 1.69615 D36 -0.62871 -0.01155 -0.00004 -0.06833 -0.06888 -0.69758 D37 1.49104 -0.01575 -0.00004 -0.05950 -0.05903 1.43201 D38 -2.78757 -0.00978 -0.00003 -0.06084 -0.06087 -2.84844 Item Value Threshold Converged? Maximum Force 0.031875 0.000450 NO RMS Force 0.010425 0.000300 NO Maximum Displacement 0.187279 0.001800 NO RMS Displacement 0.048136 0.001200 NO Predicted change in Energy=-6.156226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514416 -0.391915 0.761812 2 6 0 -0.740057 0.890359 0.232789 3 1 0 -1.288940 -2.400809 0.960086 4 6 0 -1.471486 -1.406931 0.554035 5 6 0 -1.907286 1.148895 -0.503756 6 6 0 -2.851046 0.148847 -0.691965 7 6 0 -2.629701 -1.135157 -0.161417 8 1 0 -2.068255 2.146607 -0.910832 9 1 0 -3.758394 0.343701 -1.260079 10 1 0 -3.370434 -1.916625 -0.329945 11 8 0 1.541995 1.362500 -0.208981 12 8 0 1.789885 -1.137201 -1.053476 13 16 0 2.057833 -0.157646 -0.017836 14 6 0 0.821071 -0.656564 1.349226 15 1 0 1.034518 -0.012651 2.221784 16 1 0 0.963614 -1.695447 1.679339 17 6 0 0.352020 1.894880 0.333063 18 1 0 0.657527 2.140377 1.362863 19 1 0 0.231354 2.801995 -0.271351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405349 0.000000 3 H 2.162141 3.414970 0.000000 4 C 1.410465 2.432227 1.089033 0.000000 5 C 2.432251 1.404194 3.889162 2.800195 0.000000 6 C 2.804591 2.421009 3.416166 2.424077 1.387877 7 C 2.424705 2.798011 2.158074 1.388235 2.419912 8 H 3.414125 2.156417 4.978619 3.889678 1.089518 9 H 3.892630 3.411428 4.308093 3.403773 2.155681 10 H 3.416652 3.887764 2.496243 2.155740 3.401239 11 O 2.872149 2.371886 4.852155 4.163293 3.468438 12 O 3.026636 3.487991 3.889769 3.646009 4.381495 13 S 2.697999 2.998219 4.145962 3.787327 4.203015 14 C 1.482774 2.465061 2.765134 2.539921 3.759941 15 H 2.162072 2.814364 3.562813 3.317448 4.175161 16 H 2.173849 3.417805 2.467562 2.698010 4.593283 17 C 2.482734 1.487195 4.640996 3.778353 2.522146 18 H 2.854333 2.189259 4.957149 4.215482 3.323487 19 H 3.438701 2.202759 5.558498 4.614757 2.713030 6 7 8 9 10 6 C 0.000000 7 C 1.406819 0.000000 8 H 2.156782 3.412743 0.000000 9 H 1.088118 2.160561 2.495799 0.000000 10 H 2.160324 1.089853 4.306153 2.474821 0.000000 11 O 4.583126 4.862469 3.760495 5.498807 5.907559 12 O 4.829374 4.508716 5.068430 5.746229 5.268766 13 S 4.964422 4.790525 4.809535 5.968502 5.714675 14 C 4.277802 3.797226 4.616691 5.364746 4.687866 15 H 4.859385 4.512889 4.909468 5.934843 5.435075 16 H 4.855526 4.076055 5.537381 5.924159 4.782271 17 C 3.789320 4.279754 2.732832 4.673303 5.368781 18 H 4.527537 4.884508 3.549594 5.441344 5.962326 19 H 4.088680 4.868150 2.475211 4.789455 5.936471 11 12 13 14 15 11 O 0.000000 12 O 2.650118 0.000000 13 S 1.616623 1.450474 0.000000 14 C 2.650351 2.634879 1.909806 0.000000 15 H 2.838520 3.544365 2.466597 1.105234 0.000000 16 H 3.640236 2.909061 2.538218 1.099350 1.769485 17 C 1.411836 3.630903 2.691801 2.786119 2.769791 18 H 1.964197 4.226517 3.024582 2.801751 2.348488 19 H 1.947772 4.307900 3.487086 3.864669 3.844870 16 17 18 19 16 H 0.000000 17 C 3.882904 0.000000 18 H 3.861008 1.101858 0.000000 19 H 4.956650 1.096693 1.813841 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488897 -0.481770 0.685778 2 6 0 -0.650125 0.865628 0.320358 3 1 0 -1.391236 -2.446587 0.697194 4 6 0 -1.523631 -1.402215 0.418353 5 6 0 -1.831258 1.282919 -0.314114 6 6 0 -2.850723 0.374154 -0.561180 7 6 0 -2.693821 -0.974863 -0.194200 8 1 0 -1.941939 2.329836 -0.594764 9 1 0 -3.769088 0.691950 -1.050683 10 1 0 -3.494755 -1.682266 -0.408361 11 8 0 1.634834 1.240166 -0.193962 12 8 0 1.665547 -1.153384 -1.331107 13 16 0 2.051944 -0.321663 -0.207359 14 6 0 0.852113 -0.898277 1.162049 15 1 0 1.152722 -0.376501 2.088832 16 1 0 0.937769 -1.975759 1.362715 17 6 0 0.513098 1.779731 0.472266 18 1 0 0.885323 1.882298 1.504264 19 1 0 0.426530 2.757537 -0.016751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8776097 0.8372360 0.6969773 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 346.7259841363 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.004737 0.000730 -0.002907 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) = -0.679505007932E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004100021 -0.005088564 -0.004233066 2 6 -0.007828653 -0.000498387 -0.003654513 3 1 -0.000252056 -0.000164747 -0.000978598 4 6 0.004087339 0.000807649 0.005901093 5 6 -0.000002952 0.005245533 0.003687940 6 6 -0.002565155 -0.004184292 0.000190883 7 6 -0.002875537 0.002075779 -0.001626908 8 1 -0.000422521 -0.000406844 -0.001245228 9 1 0.000080075 0.000419541 -0.000146467 10 1 0.000431599 -0.000184004 0.000384124 11 8 0.024135447 0.005984388 -0.017279195 12 8 0.001055369 0.000107435 -0.006786890 13 16 -0.004548202 -0.025850149 0.017800764 14 6 0.004552583 0.006008209 -0.000572444 15 1 -0.000438270 -0.002390359 -0.000597527 16 1 0.001776846 0.001147281 -0.003513346 17 6 -0.005917164 0.004478155 0.006194347 18 1 -0.008423329 0.005944911 0.007468121 19 1 -0.006945438 0.006548466 -0.000993091 ------------------------------------------------------------------- Cartesian Forces: Max 0.025850149 RMS 0.006843352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036896437 RMS 0.008970428 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 5 7 8 DE= -4.12D-03 DEPred=-6.16D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.1213D-01 8.0860D-01 Trust test= 6.70D-01 RLast= 2.70D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.01385 0.01590 0.01717 0.01923 Eigenvalues --- 0.01960 0.02051 0.02075 0.02101 0.02157 Eigenvalues --- 0.02218 0.02979 0.04899 0.05548 0.07612 Eigenvalues --- 0.10471 0.11467 0.14214 0.15971 0.15997 Eigenvalues --- 0.15998 0.16000 0.16058 0.16440 0.21664 Eigenvalues --- 0.21999 0.22375 0.22963 0.23743 0.25199 Eigenvalues --- 0.33547 0.33885 0.34539 0.34668 0.34804 Eigenvalues --- 0.34892 0.34954 0.35063 0.35219 0.35685 Eigenvalues --- 0.37409 0.39640 0.41134 0.42059 0.47279 Eigenvalues --- 0.48139 0.51203 0.57877 0.73200 1.01901 Eigenvalues --- 4.42074 RFO step: Lambda=-2.12746719D-02 EMin= 4.06332262D-03 Quartic linear search produced a step of 0.00306. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.06117349 RMS(Int)= 0.00341619 Iteration 2 RMS(Cart)= 0.00378423 RMS(Int)= 0.00079594 Iteration 3 RMS(Cart)= 0.00002423 RMS(Int)= 0.00079580 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00079580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65573 -0.00411 -0.00004 -0.01178 -0.01170 2.64403 R2 2.66539 -0.00363 -0.00003 -0.00910 -0.00911 2.65629 R3 2.80204 0.00260 0.00004 -0.00642 -0.00638 2.79566 R4 2.65354 -0.00030 -0.00003 0.00149 0.00158 2.65512 R5 2.81039 -0.00192 0.00005 0.01705 0.01710 2.82749 R6 2.05797 -0.00026 0.00000 -0.00061 -0.00061 2.05736 R7 2.62338 0.00466 0.00002 0.00908 0.00899 2.63237 R8 2.62271 0.00474 0.00002 0.01061 0.01061 2.63332 R9 2.05889 0.00016 0.00000 0.00106 0.00106 2.05995 R10 2.65850 0.00195 -0.00001 0.00230 0.00217 2.66067 R11 2.05625 0.00008 0.00000 0.00052 0.00052 2.05676 R12 2.05952 -0.00022 0.00000 -0.00055 -0.00055 2.05897 R13 3.05497 0.02439 0.00009 0.03692 0.03701 3.09198 R14 2.66798 0.02725 -0.00021 0.14577 0.14556 2.81354 R15 2.74100 0.00458 0.00001 0.00166 0.00167 2.74267 R16 2.08859 -0.00195 0.00002 -0.00461 -0.00459 2.08400 R17 2.07747 -0.00191 0.00001 -0.00290 -0.00289 2.07458 R18 2.08221 0.00597 0.00003 0.02022 0.02024 2.10245 R19 2.07245 0.00673 0.00002 0.01951 0.01953 2.09198 A1 2.08542 0.00129 0.00001 0.00500 0.00512 2.09055 A2 2.04495 -0.01061 -0.00008 -0.02957 -0.03001 2.01494 A3 2.14250 0.00901 0.00007 0.02931 0.02907 2.17157 A4 2.09314 0.00575 0.00002 0.01260 0.01233 2.10546 A5 2.06350 -0.02833 -0.00003 -0.03413 -0.03510 2.02840 A6 2.11929 0.02240 0.00003 0.02920 0.02841 2.14771 A7 2.08069 0.00214 0.00001 0.00721 0.00719 2.08789 A8 2.09573 -0.00297 -0.00001 -0.00852 -0.00848 2.08725 A9 2.10676 0.00082 0.00000 0.00131 0.00129 2.10805 A10 2.09869 -0.00566 -0.00002 -0.01481 -0.01462 2.08407 A11 2.07990 0.00382 0.00001 0.01301 0.01290 2.09280 A12 2.10448 0.00183 0.00001 0.00169 0.00157 2.10605 A13 2.09384 0.00009 0.00000 0.00135 0.00135 2.09519 A14 2.10459 -0.00049 -0.00001 -0.00349 -0.00349 2.10109 A15 2.08465 0.00040 0.00001 0.00219 0.00220 2.08685 A16 2.09937 0.00146 0.00000 0.00435 0.00426 2.10363 A17 2.10176 -0.00131 -0.00001 -0.00554 -0.00550 2.09627 A18 2.08196 -0.00017 0.00000 0.00117 0.00122 2.08318 A19 2.18723 -0.03690 0.00006 -0.01753 -0.01747 2.16976 A20 2.08480 -0.00887 -0.00014 -0.03259 -0.03272 2.05208 A21 1.96353 0.00116 -0.00004 0.01073 0.01065 1.97417 A22 1.98712 0.00170 0.00001 0.01352 0.01348 2.00060 A23 1.86341 -0.00011 -0.00002 -0.00977 -0.00987 1.85353 A24 1.91595 -0.02920 0.00008 0.01390 0.01440 1.93035 A25 2.00106 -0.00358 -0.00007 -0.03999 -0.04255 1.95851 A26 2.02721 0.00496 -0.00006 -0.04049 -0.04265 1.98456 A27 1.78149 0.01011 0.00016 0.07820 0.07848 1.85998 A28 1.76506 0.02234 0.00001 0.05308 0.05328 1.81834 A29 1.94046 -0.00235 -0.00005 -0.03250 -0.03742 1.90304 D1 -0.00766 -0.00240 0.00003 -0.00425 -0.00422 -0.01187 D2 -3.02196 -0.00240 -0.00008 -0.07334 -0.07231 -3.09427 D3 2.98441 -0.00381 0.00009 0.03246 0.03182 3.01623 D4 -0.02989 -0.00382 -0.00003 -0.03663 -0.03627 -0.06616 D5 3.13430 -0.00070 -0.00001 0.00361 0.00377 3.13807 D6 -0.00650 0.00024 -0.00003 0.00109 0.00131 -0.00520 D7 0.15096 0.00259 -0.00005 -0.02984 -0.03020 0.12076 D8 -2.98984 0.00354 -0.00008 -0.03237 -0.03266 -3.02251 D9 1.09275 0.00249 0.00021 0.03936 0.03963 1.13239 D10 -3.06744 0.00453 0.00016 0.04493 0.04523 -3.02221 D11 -2.20365 0.00023 0.00026 0.07488 0.07501 -2.12865 D12 -0.08066 0.00226 0.00021 0.08046 0.08060 -0.00006 D13 0.01962 0.00291 -0.00001 0.00266 0.00235 0.02196 D14 -3.13836 0.00230 -0.00002 -0.00527 -0.00571 3.13911 D15 3.02976 -0.00091 0.00010 0.06925 0.07043 3.10019 D16 -0.12823 -0.00152 0.00010 0.06132 0.06237 -0.06585 D17 0.93114 -0.01516 0.00001 -0.01355 -0.01380 0.91734 D18 -1.06161 -0.00628 -0.00020 -0.09679 -0.09544 -1.15706 D19 2.91899 -0.00407 0.00004 0.03884 0.03698 2.95597 D20 -2.08116 -0.01381 -0.00011 -0.08236 -0.08232 -2.16347 D21 2.20928 -0.00493 -0.00031 -0.16560 -0.16396 2.04531 D22 -0.09331 -0.00273 -0.00008 -0.02997 -0.03154 -0.12485 D23 0.00887 0.00134 0.00002 0.00345 0.00322 0.01210 D24 3.13578 -0.00005 0.00002 0.00196 0.00187 3.13765 D25 -3.13192 0.00229 -0.00001 0.00089 0.00073 -3.13119 D26 -0.00501 0.00090 -0.00001 -0.00060 -0.00062 -0.00563 D27 -0.01731 -0.00128 -0.00001 0.00201 0.00231 -0.01500 D28 3.13946 -0.00082 0.00000 -0.00235 -0.00226 3.13720 D29 3.14090 -0.00068 0.00000 0.00995 0.01033 -3.13196 D30 0.01450 -0.00022 0.00001 0.00559 0.00575 0.02025 D31 0.00305 -0.00079 0.00000 -0.00494 -0.00498 -0.00194 D32 -3.12403 0.00059 0.00000 -0.00341 -0.00358 -3.12761 D33 3.12963 -0.00125 0.00000 -0.00068 -0.00049 3.12913 D34 0.00255 0.00013 0.00000 0.00085 0.00090 0.00346 D35 1.69615 0.00947 -0.00021 -0.07047 -0.07068 1.62548 D36 -0.69758 0.00942 -0.00021 0.08639 0.08585 -0.61174 D37 1.43201 -0.00305 -0.00018 0.09006 0.08947 1.52148 D38 -2.84844 0.00492 -0.00019 0.09724 0.09780 -2.75063 Item Value Threshold Converged? Maximum Force 0.036896 0.000450 NO RMS Force 0.008970 0.000300 NO Maximum Displacement 0.256838 0.001800 NO RMS Displacement 0.061353 0.001200 NO Predicted change in Energy=-1.091569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510470 -0.394258 0.723923 2 6 0 -0.736251 0.877041 0.184972 3 1 0 -1.292896 -2.394279 0.972736 4 6 0 -1.472613 -1.405023 0.555170 5 6 0 -1.910361 1.150531 -0.536675 6 6 0 -2.867280 0.149436 -0.691398 7 6 0 -2.645893 -1.128236 -0.142846 8 1 0 -2.075237 2.145869 -0.949461 9 1 0 -3.784381 0.345175 -1.243854 10 1 0 -3.395704 -1.906453 -0.281804 11 8 0 1.658081 1.314892 -0.129016 12 8 0 1.795845 -1.134149 -1.111573 13 16 0 2.092510 -0.256810 0.005883 14 6 0 0.828685 -0.604901 1.316304 15 1 0 1.014800 0.026457 2.201139 16 1 0 1.033712 -1.637343 1.628133 17 6 0 0.366523 1.873495 0.357347 18 1 0 0.521614 2.148935 1.424067 19 1 0 0.229116 2.796836 -0.237689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399160 0.000000 3 H 2.161986 3.410567 0.000000 4 C 1.405646 2.426333 1.088709 0.000000 5 C 2.436222 1.405028 3.901957 2.813291 0.000000 6 C 2.802372 2.416343 3.423231 2.432153 1.393494 7 C 2.418687 2.788429 2.162867 1.392991 2.426703 8 H 3.420666 2.165581 4.991978 3.903319 1.090079 9 H 3.890681 3.408154 4.315713 3.412323 2.158854 10 H 3.409222 3.877938 2.496727 2.156441 3.408277 11 O 2.889864 2.454207 4.866218 4.203248 3.595411 12 O 3.039009 3.483881 3.933522 3.678889 4.391609 13 S 2.703697 3.052799 4.118805 3.785526 4.277611 14 C 1.479399 2.434151 2.796609 2.552546 3.743988 15 H 2.164629 2.802608 3.562920 3.308409 4.161219 16 H 2.178842 3.396707 2.532904 2.736217 4.596325 17 C 2.458902 1.496243 4.620202 3.764337 2.550716 18 H 2.832531 2.176074 4.912937 4.166838 3.279607 19 H 3.413907 2.190019 5.543403 4.602186 2.716076 6 7 8 9 10 6 C 0.000000 7 C 1.407965 0.000000 8 H 2.163255 3.419947 0.000000 9 H 1.088391 2.163172 2.500067 0.000000 10 H 2.161869 1.089562 4.314013 2.479202 0.000000 11 O 4.706745 4.949067 3.911690 5.639469 5.995094 12 O 4.854778 4.546153 5.076423 5.774497 5.313864 13 S 5.025012 4.820163 4.904657 6.038383 5.737994 14 C 4.273178 3.804694 4.597085 5.360730 4.700367 15 H 4.842772 4.497584 4.895561 5.916223 5.417904 16 H 4.877555 4.115222 5.533737 5.949177 4.831149 17 C 3.811788 4.281966 2.782827 4.704212 5.371300 18 H 4.467415 4.819562 3.518136 5.377076 5.890802 19 H 4.099054 4.866298 2.498083 4.809486 5.938197 11 12 13 14 15 11 O 0.000000 12 O 2.642384 0.000000 13 S 1.636207 1.451359 0.000000 14 C 2.542135 2.666475 1.853543 0.000000 15 H 2.739252 3.595984 2.461879 1.102808 0.000000 16 H 3.491863 2.887913 2.378786 1.097821 1.759808 17 C 1.488861 3.639588 2.764191 2.697339 2.689123 18 H 2.097440 4.339560 3.204149 2.772998 2.313437 19 H 2.061531 4.320990 3.585571 3.787636 3.773617 16 17 18 19 16 H 0.000000 17 C 3.792891 0.000000 18 H 3.826198 1.112571 0.000000 19 H 4.877562 1.107026 1.807419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.491290 -0.451478 0.664230 2 6 0 -0.679557 0.872117 0.251557 3 1 0 -1.361171 -2.427213 0.782395 4 6 0 -1.511590 -1.397238 0.463312 5 6 0 -1.874415 1.263449 -0.375562 6 6 0 -2.888271 0.325809 -0.561982 7 6 0 -2.704209 -1.004783 -0.140065 8 1 0 -2.009470 2.298355 -0.690207 9 1 0 -3.821906 0.612680 -1.042217 10 1 0 -3.499246 -1.731722 -0.303224 11 8 0 1.714257 1.224582 -0.158995 12 8 0 1.674253 -1.130304 -1.356956 13 16 0 2.073933 -0.371372 -0.186178 14 6 0 0.864593 -0.776371 1.158848 15 1 0 1.129159 -0.236181 2.083177 16 1 0 1.032475 -1.841013 1.367572 17 6 0 0.480450 1.796778 0.446827 18 1 0 0.705375 1.968013 1.522885 19 1 0 0.359507 2.775110 -0.056904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8961055 0.8188535 0.6874937 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 345.8348218249 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.012642 0.000449 -0.003493 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.694393170452E-01 A.U. after 18 cycles NFock= 17 Conv=0.21D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002774000 -0.006406590 -0.002025577 2 6 -0.000164421 0.009159096 -0.005232593 3 1 -0.000437926 -0.000013993 -0.000985980 4 6 0.000766581 -0.000089797 0.003302639 5 6 0.000588687 0.001063267 0.004463036 6 6 0.000788448 -0.002908428 0.001497963 7 6 -0.000602736 0.002862187 -0.001469537 8 1 0.000320822 -0.001368688 -0.000835907 9 1 0.000360806 0.000175138 0.000059011 10 1 0.000242897 0.000014950 0.000329924 11 8 -0.017686144 0.029352269 0.002484133 12 8 -0.001163709 -0.000985985 -0.003065653 13 16 -0.003499873 -0.000086657 0.007296646 14 6 0.004953739 -0.017662205 0.004916798 15 1 0.000170160 0.000477406 -0.001001725 16 1 -0.005205549 -0.004311627 0.004545408 17 6 0.012006773 -0.004698064 -0.008837930 18 1 0.002021536 -0.001547193 -0.004372834 19 1 0.003765908 -0.003025083 -0.001067822 ------------------------------------------------------------------- Cartesian Forces: Max 0.029352269 RMS 0.006217819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.040642388 RMS 0.010209198 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.49D-03 DEPred=-1.09D-02 R= 1.36D-01 Trust test= 1.36D-01 RLast= 3.93D-01 DXMaxT set to 2.12D-01 ITU= 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.01417 0.01581 0.01696 0.01913 Eigenvalues --- 0.01959 0.02043 0.02076 0.02100 0.02156 Eigenvalues --- 0.02217 0.03292 0.04830 0.05498 0.08189 Eigenvalues --- 0.09492 0.11297 0.15927 0.15958 0.15996 Eigenvalues --- 0.15998 0.16003 0.16077 0.19357 0.21727 Eigenvalues --- 0.21999 0.22597 0.23825 0.25034 0.26970 Eigenvalues --- 0.33767 0.33886 0.34535 0.34802 0.34857 Eigenvalues --- 0.34910 0.34956 0.35063 0.35235 0.36321 Eigenvalues --- 0.37749 0.39750 0.40916 0.42312 0.44870 Eigenvalues --- 0.47299 0.49302 0.56115 0.87478 1.00808 Eigenvalues --- 3.12669 RFO step: Lambda=-7.49726193D-03 EMin= 5.46826602D-03 Quartic linear search produced a step of -0.44373. Iteration 1 RMS(Cart)= 0.10705615 RMS(Int)= 0.00358540 Iteration 2 RMS(Cart)= 0.00442279 RMS(Int)= 0.00031854 Iteration 3 RMS(Cart)= 0.00001685 RMS(Int)= 0.00031839 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00031839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64403 0.03388 0.00519 0.02301 0.02815 2.67218 R2 2.65629 0.00124 0.00404 -0.01259 -0.00856 2.64773 R3 2.79566 0.00637 0.00283 0.02017 0.02300 2.81866 R4 2.65512 -0.00059 -0.00070 -0.00786 -0.00859 2.64653 R5 2.82749 0.00843 -0.00759 0.03392 0.02633 2.85382 R6 2.05736 -0.00044 0.00027 -0.00098 -0.00071 2.05665 R7 2.63237 -0.00293 -0.00399 0.00887 0.00492 2.63730 R8 2.63332 -0.00237 -0.00471 0.00952 0.00482 2.63814 R9 2.05995 -0.00098 -0.00047 -0.00049 -0.00096 2.05899 R10 2.66067 -0.00768 -0.00096 -0.01281 -0.01372 2.64695 R11 2.05676 -0.00030 -0.00023 0.00011 -0.00012 2.05665 R12 2.05897 -0.00022 0.00024 -0.00088 -0.00064 2.05834 R13 3.09198 0.00014 -0.01642 0.05864 0.04222 3.13420 R14 2.81354 -0.03219 -0.06459 -0.03727 -0.10186 2.71168 R15 2.74267 0.00319 -0.00074 0.00941 0.00867 2.75134 R16 2.08400 -0.00050 0.00203 0.00353 0.00557 2.08957 R17 2.07458 0.00437 0.00128 0.00800 0.00928 2.08386 R18 2.10245 -0.00429 -0.00898 0.01371 0.00472 2.10718 R19 2.09198 -0.00242 -0.00866 0.01531 0.00665 2.09862 A1 2.09055 -0.00697 -0.00227 -0.00391 -0.00624 2.08430 A2 2.01494 0.03881 0.01332 0.03030 0.04377 2.05871 A3 2.17157 -0.03157 -0.01290 -0.02385 -0.03662 2.13496 A4 2.10546 -0.01011 -0.00547 -0.00229 -0.00776 2.09770 A5 2.02840 0.04064 0.01557 0.03004 0.04586 2.07426 A6 2.14771 -0.03038 -0.01261 -0.02438 -0.03681 2.11090 A7 2.08789 -0.00257 -0.00319 0.00361 0.00040 2.08829 A8 2.08725 0.00667 0.00376 0.00386 0.00755 2.09481 A9 2.10805 -0.00410 -0.00057 -0.00745 -0.00805 2.10000 A10 2.08407 0.00806 0.00649 0.00122 0.00763 2.09170 A11 2.09280 -0.00356 -0.00573 0.00589 0.00020 2.09300 A12 2.10605 -0.00450 -0.00070 -0.00705 -0.00771 2.09834 A13 2.09519 0.00166 -0.00060 0.00045 -0.00015 2.09504 A14 2.10109 -0.00110 0.00155 -0.00445 -0.00290 2.09820 A15 2.08685 -0.00055 -0.00098 0.00404 0.00307 2.08992 A16 2.10363 0.00071 -0.00189 0.00055 -0.00133 2.10230 A17 2.09627 -0.00067 0.00244 -0.00495 -0.00253 2.09374 A18 2.08318 -0.00003 -0.00054 0.00432 0.00376 2.08694 A19 2.16976 -0.01894 0.00775 -0.03733 -0.02958 2.14018 A20 2.05208 -0.00338 0.01452 -0.07314 -0.05862 1.99345 A21 1.97417 0.00045 -0.00472 -0.00569 -0.01057 1.96360 A22 2.00060 -0.00865 -0.00598 -0.01625 -0.02238 1.97822 A23 1.85353 0.00121 0.00438 -0.00439 -0.00029 1.85324 A24 1.93035 0.01820 -0.00639 0.05165 0.04511 1.97547 A25 1.95851 -0.00130 0.01888 -0.06018 -0.04111 1.91740 A26 1.98456 -0.00270 0.01892 -0.03072 -0.01161 1.97296 A27 1.85998 -0.00616 -0.03482 0.06609 0.03161 1.89159 A28 1.81834 -0.01063 -0.02364 0.02118 -0.00246 1.81588 A29 1.90304 0.00176 0.01660 -0.03553 -0.01770 1.88535 D1 -0.01187 -0.00049 0.00187 -0.02311 -0.02117 -0.03304 D2 -3.09427 -0.00228 0.03209 -0.08395 -0.05303 3.13589 D3 3.01623 -0.00002 -0.01412 -0.00124 -0.01468 3.00156 D4 -0.06616 -0.00182 0.01610 -0.06208 -0.04654 -0.11270 D5 3.13807 0.00149 -0.00167 0.00227 0.00043 3.13850 D6 -0.00520 0.00180 -0.00058 0.01754 0.01674 0.01154 D7 0.12076 -0.00403 0.01340 -0.02555 -0.01199 0.10877 D8 -3.02251 -0.00372 0.01449 -0.01027 0.00432 -3.01819 D9 1.13239 -0.00181 -0.01759 0.03858 0.02083 1.15322 D10 -3.02221 -0.00664 -0.02007 0.01523 -0.00479 -3.02701 D11 -2.12865 0.00080 -0.03328 0.06330 0.02997 -2.09867 D12 -0.00006 -0.00403 -0.03576 0.03994 0.00434 0.00428 D13 0.02196 -0.00106 -0.00104 0.01099 0.01024 0.03221 D14 3.13911 -0.00063 0.00253 0.01373 0.01669 -3.12739 D15 3.10019 0.00338 -0.03125 0.07807 0.04570 -3.13730 D16 -0.06585 0.00382 -0.02768 0.08081 0.05214 -0.01371 D17 0.91734 0.00466 0.00612 -0.06709 -0.06104 0.85630 D18 -1.15706 0.00103 0.04235 -0.14596 -0.10360 -1.26065 D19 2.95597 0.00187 -0.01641 -0.02477 -0.04069 2.91528 D20 -2.16347 0.00198 0.03653 -0.13043 -0.09427 -2.25774 D21 2.04531 -0.00165 0.07275 -0.20931 -0.13682 1.90849 D22 -0.12485 -0.00082 0.01400 -0.08812 -0.07392 -0.19877 D23 0.01210 -0.00139 -0.00143 -0.00013 -0.00137 0.01073 D24 3.13765 -0.00059 -0.00083 -0.00659 -0.00734 3.13032 D25 -3.13119 -0.00108 -0.00032 0.01534 0.01506 -3.11613 D26 -0.00563 -0.00028 0.00028 0.00887 0.00909 0.00346 D27 -0.01500 0.00131 -0.00103 0.00650 0.00516 -0.00984 D28 3.13720 0.00048 0.00100 0.00173 0.00263 3.13983 D29 -3.13196 0.00086 -0.00458 0.00355 -0.00142 -3.13338 D30 0.02025 0.00003 -0.00255 -0.00122 -0.00395 0.01630 D31 -0.00194 -0.00022 0.00221 -0.01199 -0.00977 -0.01171 D32 -3.12761 -0.00100 0.00159 -0.00549 -0.00377 -3.13138 D33 3.12913 0.00060 0.00022 -0.00731 -0.00729 3.12184 D34 0.00346 -0.00019 -0.00040 -0.00080 -0.00129 0.00217 D35 1.62548 -0.00003 0.03136 0.05021 0.08157 1.70704 D36 -0.61174 -0.00214 -0.03809 0.06545 0.02709 -0.58465 D37 1.52148 0.00309 -0.03970 0.06422 0.02531 1.54679 D38 -2.75063 -0.00228 -0.04340 0.06148 0.01756 -2.73307 Item Value Threshold Converged? Maximum Force 0.040642 0.000450 NO RMS Force 0.010209 0.000300 NO Maximum Displacement 0.410045 0.001800 NO RMS Displacement 0.108239 0.001200 NO Predicted change in Energy=-6.897844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501530 -0.432424 0.695017 2 6 0 -0.713881 0.854308 0.148411 3 1 0 -1.341292 -2.398186 0.989781 4 6 0 -1.501973 -1.405743 0.573001 5 6 0 -1.897945 1.139052 -0.543156 6 6 0 -2.887087 0.160770 -0.659351 7 6 0 -2.689882 -1.106146 -0.095434 8 1 0 -2.051282 2.128004 -0.974004 9 1 0 -3.810254 0.376041 -1.194030 10 1 0 -3.462622 -1.866794 -0.198862 11 8 0 1.668448 1.416523 -0.085168 12 8 0 2.012832 -1.000744 -1.028445 13 16 0 2.145160 -0.154680 0.149027 14 6 0 0.844473 -0.738676 1.260050 15 1 0 1.073905 -0.135330 2.157841 16 1 0 0.962848 -1.793218 1.559955 17 6 0 0.370071 1.895705 0.293922 18 1 0 0.419470 2.245828 1.351445 19 1 0 0.210344 2.782924 -0.354644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414054 0.000000 3 H 2.157848 3.417641 0.000000 4 C 1.401116 2.430884 1.088332 0.000000 5 C 2.439791 1.400482 3.895101 2.806881 0.000000 6 C 2.806612 2.419979 3.414290 2.427179 1.396044 7 C 2.422313 2.794176 2.160036 1.395597 2.422506 8 H 3.426829 2.161194 4.984670 3.896452 1.089573 9 H 3.894839 3.408580 4.308265 3.409592 2.159341 10 H 3.409473 3.883371 2.489034 2.156962 3.406151 11 O 2.955689 2.458889 4.976551 4.295340 3.606369 12 O 3.100859 3.501595 4.156468 3.883620 4.484240 13 S 2.716654 3.031859 4.230311 3.878981 4.301110 14 C 1.491569 2.490343 2.757642 2.534330 3.781305 15 H 2.170280 2.865898 3.509709 3.280369 4.213232 16 H 2.178137 3.437044 2.449520 2.683199 4.604934 17 C 2.518084 1.510176 4.674450 3.805521 2.533203 18 H 2.907262 2.160580 4.979754 4.199035 3.191375 19 H 3.456445 2.197002 5.573057 4.619252 2.680062 6 7 8 9 10 6 C 0.000000 7 C 1.400703 0.000000 8 H 2.160460 3.411660 0.000000 9 H 1.088330 2.158478 2.492342 0.000000 10 H 2.157385 1.089225 4.307104 2.478209 0.000000 11 O 4.760199 5.035772 3.890067 5.685803 6.092699 12 O 5.049213 4.795533 5.129235 5.985924 5.605251 13 S 5.106514 4.933830 4.907338 6.128003 5.873634 14 C 4.291578 3.803162 4.646961 5.378810 4.685312 15 H 4.869672 4.492864 4.969701 5.945717 5.397416 16 H 4.854419 4.068761 5.557149 5.922215 4.762734 17 C 3.811535 4.304186 2.743091 4.690255 5.393400 18 H 4.395917 4.795546 3.395027 5.278837 5.864107 19 H 4.069719 4.858330 2.434641 4.760553 5.927464 11 12 13 14 15 11 O 0.000000 12 O 2.617547 0.000000 13 S 1.658548 1.455945 0.000000 14 C 2.670848 2.582818 1.807542 0.000000 15 H 2.791562 3.432629 2.276685 1.105755 0.000000 16 H 3.675151 2.903497 2.464424 1.102730 1.765897 17 C 1.434959 3.582839 2.715881 2.845773 2.845115 18 H 2.076427 4.329308 3.191590 3.015998 2.597782 19 H 2.016367 4.244893 3.553409 3.925688 3.946458 16 17 18 19 16 H 0.000000 17 C 3.944917 0.000000 18 H 4.080763 1.115071 0.000000 19 H 5.017273 1.110544 1.800818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519021 -0.543609 0.567828 2 6 0 -0.673479 0.824366 0.244818 3 1 0 -1.473373 -2.478547 0.607034 4 6 0 -1.589140 -1.424395 0.362433 5 6 0 -1.872711 1.285307 -0.312611 6 6 0 -2.931582 0.398035 -0.513804 7 6 0 -2.789866 -0.952307 -0.169619 8 1 0 -1.982203 2.337846 -0.572114 9 1 0 -3.866780 0.750055 -0.945021 10 1 0 -3.617554 -1.639878 -0.338701 11 8 0 1.724597 1.276148 -0.057280 12 8 0 1.848212 -0.974406 -1.388174 13 16 0 2.105071 -0.337482 -0.104380 14 6 0 0.832824 -1.014930 0.986335 15 1 0 1.153835 -0.577969 1.950032 16 1 0 0.895539 -2.109033 1.108891 17 6 0 0.485821 1.763563 0.478412 18 1 0 0.619259 1.935946 1.571966 19 1 0 0.350590 2.751176 -0.011120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9441508 0.7959087 0.6614845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6358953954 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999294 -0.036795 0.007498 0.001124 Ang= -4.31 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) = -0.719610177521E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007135329 0.002476410 -0.005601791 2 6 0.006122078 0.001122645 -0.000455085 3 1 -0.000533224 -0.000376907 -0.000351289 4 6 0.001348392 -0.000759407 0.001763922 5 6 0.000742676 0.000867905 0.003972516 6 6 -0.000508611 -0.001317631 0.000575730 7 6 -0.000852859 0.000853023 -0.001045670 8 1 0.000039830 -0.000674367 -0.000770558 9 1 0.000140307 0.000331223 -0.000116742 10 1 -0.000026687 -0.000229436 0.000510741 11 8 -0.005337281 0.009275814 0.003694261 12 8 0.003270632 0.000822323 -0.006716598 13 16 0.010366379 -0.013066501 -0.013682121 14 6 -0.010144132 0.008265906 0.016157453 15 1 -0.007777742 -0.001841932 0.009704283 16 1 0.000509371 -0.000170378 -0.003843754 17 6 -0.009226697 -0.001843422 -0.000060372 18 1 0.003304577 -0.001582834 -0.003047538 19 1 0.001427663 -0.002152436 -0.000687389 ------------------------------------------------------------------- Cartesian Forces: Max 0.016157453 RMS 0.005182219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.062643139 RMS 0.011421760 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 9 10 DE= -2.52D-03 DEPred=-6.90D-03 R= 3.66D-01 Trust test= 3.66D-01 RLast= 3.21D-01 DXMaxT set to 2.12D-01 ITU= 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00573 0.01234 0.01594 0.01724 0.01954 Eigenvalues --- 0.01967 0.02073 0.02098 0.02127 0.02206 Eigenvalues --- 0.02343 0.03907 0.05169 0.06433 0.08099 Eigenvalues --- 0.10616 0.11379 0.15909 0.15985 0.15996 Eigenvalues --- 0.15998 0.16016 0.16153 0.19508 0.21994 Eigenvalues --- 0.22060 0.22567 0.23739 0.24920 0.26024 Eigenvalues --- 0.33317 0.34424 0.34643 0.34803 0.34884 Eigenvalues --- 0.34953 0.35050 0.35063 0.35302 0.37730 Eigenvalues --- 0.38797 0.39786 0.41329 0.42295 0.46823 Eigenvalues --- 0.47313 0.49976 0.66669 0.98700 1.22451 Eigenvalues --- 3.87258 RFO step: Lambda=-4.96177663D-03 EMin= 5.72793519D-03 Quartic linear search produced a step of -0.37809. Iteration 1 RMS(Cart)= 0.05825028 RMS(Int)= 0.00236593 Iteration 2 RMS(Cart)= 0.00300496 RMS(Int)= 0.00013053 Iteration 3 RMS(Cart)= 0.00000581 RMS(Int)= 0.00013048 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67218 -0.00010 -0.01064 0.01361 0.00299 2.67517 R2 2.64773 0.00132 0.00324 -0.00180 0.00146 2.64919 R3 2.81866 -0.00866 -0.00870 -0.00373 -0.01243 2.80623 R4 2.64653 -0.00090 0.00325 -0.00229 0.00095 2.64748 R5 2.85382 -0.00514 -0.00995 0.00442 -0.00553 2.84829 R6 2.05665 0.00013 0.00027 -0.00039 -0.00012 2.05653 R7 2.63730 -0.00017 -0.00186 0.00093 -0.00093 2.63637 R8 2.63814 -0.00009 -0.00182 0.00211 0.00026 2.63840 R9 2.05899 -0.00031 0.00036 -0.00073 -0.00036 2.05863 R10 2.64695 -0.00237 0.00519 -0.00730 -0.00213 2.64482 R11 2.05665 0.00000 0.00004 -0.00007 -0.00003 2.05662 R12 2.05834 0.00013 0.00024 -0.00017 0.00007 2.05840 R13 3.13420 0.01264 -0.01596 0.02127 0.00531 3.13951 R14 2.71168 0.01291 0.03851 -0.02766 0.01086 2.72254 R15 2.75134 0.00466 -0.00328 0.00181 -0.00147 2.74987 R16 2.08957 0.00526 -0.00211 0.00250 0.00040 2.08997 R17 2.08386 -0.00083 -0.00351 0.00089 -0.00262 2.08124 R18 2.10718 -0.00324 -0.00179 -0.00075 -0.00254 2.10464 R19 2.09862 -0.00152 -0.00251 0.00172 -0.00080 2.09783 A1 2.08430 -0.00120 0.00236 0.00048 0.00269 2.08699 A2 2.05871 0.00729 -0.01655 0.03158 0.01476 2.07347 A3 2.13496 -0.00505 0.01384 -0.02781 -0.01427 2.12069 A4 2.09770 -0.00111 0.00294 -0.01042 -0.00738 2.09032 A5 2.07426 0.00801 -0.01734 0.02754 0.01023 2.08448 A6 2.11090 -0.00684 0.01392 -0.01673 -0.00277 2.10812 A7 2.08829 -0.00015 -0.00015 0.00182 0.00161 2.08990 A8 2.09481 0.00164 -0.00286 0.00433 0.00152 2.09632 A9 2.10000 -0.00143 0.00304 -0.00603 -0.00304 2.09696 A10 2.09170 0.00223 -0.00289 0.00834 0.00542 2.09712 A11 2.09300 -0.00069 -0.00007 -0.00075 -0.00085 2.09215 A12 2.09834 -0.00145 0.00291 -0.00732 -0.00443 2.09391 A13 2.09504 -0.00054 0.00006 -0.00002 0.00002 2.09506 A14 2.09820 -0.00012 0.00110 -0.00228 -0.00118 2.09702 A15 2.08992 0.00066 -0.00116 0.00227 0.00111 2.09103 A16 2.10230 -0.00075 0.00050 -0.00250 -0.00198 2.10032 A17 2.09374 -0.00001 0.00096 -0.00116 -0.00021 2.09353 A18 2.08694 0.00084 -0.00142 0.00373 0.00229 2.08923 A19 2.14018 0.06264 0.01118 -0.01819 -0.00701 2.13317 A20 1.99345 -0.00814 0.02216 -0.02615 -0.00398 1.98947 A21 1.96360 -0.01062 0.00400 -0.01245 -0.00839 1.95521 A22 1.97822 -0.00080 0.00846 -0.00766 0.00086 1.97909 A23 1.85324 0.00113 0.00011 -0.00040 -0.00018 1.85306 A24 1.97547 0.02028 -0.01706 0.01222 -0.00484 1.97062 A25 1.91740 -0.00963 0.01554 -0.00434 0.01153 1.92893 A26 1.97296 0.00302 0.00439 -0.01428 -0.00963 1.96333 A27 1.89159 0.00797 -0.01195 0.00340 -0.00867 1.88291 A28 1.81588 -0.02467 0.00093 0.00915 0.01005 1.82593 A29 1.88535 0.00247 0.00669 -0.00570 0.00136 1.88671 D1 -0.03304 0.00914 0.00800 0.00959 0.01750 -0.01554 D2 3.13589 0.00690 0.02005 -0.00606 0.01415 -3.13315 D3 3.00156 0.01949 0.00555 0.05132 0.05704 3.05859 D4 -0.11270 0.01726 0.01760 0.03566 0.05369 -0.05902 D5 3.13850 0.00066 -0.00016 0.00151 0.00131 3.13981 D6 0.01154 -0.00407 -0.00633 -0.00784 -0.01418 -0.00264 D7 0.10877 -0.01097 0.00453 -0.04598 -0.04121 0.06755 D8 -3.01819 -0.01570 -0.00163 -0.05534 -0.05670 -3.07489 D9 1.15322 0.00467 -0.00788 0.09196 0.08416 1.23738 D10 -3.02701 -0.00234 0.00181 0.07653 0.07834 -2.94867 D11 -2.09867 0.01563 -0.01133 0.13696 0.12564 -1.97304 D12 0.00428 0.00862 -0.00164 0.12153 0.11982 0.12410 D13 0.03221 -0.00796 -0.00387 -0.00602 -0.00987 0.02234 D14 -3.12739 -0.00307 -0.00631 0.01140 0.00504 -3.12234 D15 -3.13730 -0.00543 -0.01728 0.01068 -0.00627 3.13961 D16 -0.01371 -0.00055 -0.01971 0.02809 0.00864 -0.00507 D17 0.85630 0.02956 0.02308 -0.05387 -0.03073 0.82558 D18 -1.26065 0.01241 0.03917 -0.06345 -0.02454 -1.28519 D19 2.91528 0.01405 0.01539 -0.04347 -0.02791 2.88736 D20 -2.25774 0.02721 0.03564 -0.06976 -0.03404 -2.29178 D21 1.90849 0.01006 0.05173 -0.07934 -0.02785 1.88064 D22 -0.19877 0.01170 0.02795 -0.05936 -0.03123 -0.22999 D23 0.01073 -0.00206 0.00052 0.00291 0.00343 0.01416 D24 3.13032 0.00170 0.00277 0.00690 0.00964 3.13996 D25 -3.11613 -0.00683 -0.00569 -0.00657 -0.01216 -3.12829 D26 0.00346 -0.00307 -0.00344 -0.00258 -0.00594 -0.00248 D27 -0.00984 0.00179 -0.00195 0.00080 -0.00109 -0.01094 D28 3.13983 0.00283 -0.00099 0.00556 0.00457 -3.13879 D29 -3.13338 -0.00312 0.00054 -0.01674 -0.01606 3.13375 D30 0.01630 -0.00208 0.00149 -0.01198 -0.01040 0.00590 D31 -0.01171 0.00324 0.00369 0.00061 0.00429 -0.00742 D32 -3.13138 -0.00050 0.00143 -0.00330 -0.00188 -3.13326 D33 3.12184 0.00220 0.00276 -0.00415 -0.00136 3.12048 D34 0.00217 -0.00154 0.00049 -0.00806 -0.00753 -0.00536 D35 1.70704 0.01281 -0.03084 -0.09450 -0.12534 1.58170 D36 -0.58465 0.01625 -0.01024 0.10627 0.09616 -0.48849 D37 1.54679 0.02310 -0.00957 0.11124 0.10146 1.64825 D38 -2.73307 0.01745 -0.00664 0.11062 0.10407 -2.62900 Item Value Threshold Converged? Maximum Force 0.062643 0.000450 NO RMS Force 0.011422 0.000300 NO Maximum Displacement 0.293845 0.001800 NO RMS Displacement 0.057404 0.001200 NO Predicted change in Energy=-4.278702D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477346 -0.425039 0.695433 2 6 0 -0.691505 0.862964 0.148424 3 1 0 -1.306889 -2.398269 0.981070 4 6 0 -1.469364 -1.406706 0.563054 5 6 0 -1.882756 1.138987 -0.535313 6 6 0 -2.867172 0.156068 -0.654147 7 6 0 -2.660509 -1.112914 -0.101162 8 1 0 -2.041685 2.124062 -0.972484 9 1 0 -3.791423 0.369761 -1.187558 10 1 0 -3.428911 -1.878095 -0.203836 11 8 0 1.691291 1.423692 -0.065702 12 8 0 1.857336 -0.979112 -1.086632 13 16 0 2.112820 -0.174848 0.098865 14 6 0 0.834688 -0.727138 1.321937 15 1 0 0.968733 -0.193782 2.281480 16 1 0 0.977913 -1.796562 1.542789 17 6 0 0.381740 1.912640 0.283059 18 1 0 0.426208 2.293628 1.328650 19 1 0 0.216632 2.777879 -0.392568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415639 0.000000 3 H 2.159483 3.421642 0.000000 4 C 1.401889 2.434827 1.088271 0.000000 5 C 2.436409 1.400986 3.891429 2.803186 0.000000 6 C 2.805408 2.424324 3.410726 2.424398 1.396183 7 C 2.423620 2.800600 2.157696 1.395106 2.421661 8 H 3.424473 2.160969 4.980740 3.892525 1.089380 9 H 3.893644 3.411391 4.305560 3.407702 2.158736 10 H 3.410541 3.889844 2.485470 2.156421 3.406355 11 O 2.949597 2.457231 4.969125 4.289083 3.615992 12 O 2.988895 3.378638 4.037539 3.737811 4.333426 13 S 2.669729 2.990610 4.173284 3.816410 4.253583 14 C 1.484993 2.496962 2.737740 2.519200 3.783688 15 H 2.158743 2.902246 3.424804 3.220014 4.223930 16 H 2.171835 3.435737 2.428559 2.664777 4.595583 17 C 2.524446 1.507250 4.682160 3.810911 2.529073 18 H 2.934029 2.165414 5.013815 4.227506 3.184159 19 H 3.453120 2.187302 5.567811 4.611568 2.667166 6 7 8 9 10 6 C 0.000000 7 C 1.399577 0.000000 8 H 2.157723 3.408835 0.000000 9 H 1.088316 2.158135 2.487049 0.000000 10 H 2.157811 1.089260 4.304936 2.480318 0.000000 11 O 4.767884 5.037240 3.904853 5.694689 6.094042 12 O 4.878181 4.626010 4.984484 5.808452 5.434327 13 S 5.047460 4.868741 4.867513 6.067253 5.805468 14 C 4.288207 3.793472 4.654807 5.376026 4.672361 15 H 4.842981 4.437700 5.002329 5.917000 5.324752 16 H 4.839832 4.050687 5.551204 5.907141 4.741039 17 C 3.810424 4.307769 2.737531 4.685988 5.397018 18 H 4.398522 4.814219 3.378530 5.274559 5.883344 19 H 4.056127 4.847796 2.421523 4.742947 5.916393 11 12 13 14 15 11 O 0.000000 12 O 2.615977 0.000000 13 S 1.661355 1.455169 0.000000 14 C 2.699145 2.628784 1.853254 0.000000 15 H 2.940677 3.570789 2.464367 1.105966 0.000000 16 H 3.669631 2.890582 2.450079 1.101343 1.764838 17 C 1.440704 3.523587 2.718119 2.872779 2.962307 18 H 2.073993 4.311908 3.232710 3.048267 2.718351 19 H 2.028616 4.157958 3.543393 3.950528 4.067796 16 17 18 19 16 H 0.000000 17 C 3.962389 0.000000 18 H 4.132783 1.113729 0.000000 19 H 5.025005 1.110123 1.800282 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492050 -0.534196 0.576632 2 6 0 -0.632319 0.836741 0.252763 3 1 0 -1.460110 -2.464299 0.607069 4 6 0 -1.565540 -1.409556 0.360629 5 6 0 -1.833902 1.302121 -0.297130 6 6 0 -2.899171 0.422819 -0.500497 7 6 0 -2.764499 -0.929822 -0.167267 8 1 0 -1.937395 2.353301 -0.563699 9 1 0 -3.831639 0.783904 -0.930094 10 1 0 -3.596403 -1.612563 -0.335460 11 8 0 1.772107 1.255331 -0.032722 12 8 0 1.687336 -0.958138 -1.424378 13 16 0 2.072439 -0.374568 -0.148189 14 6 0 0.824444 -1.024571 1.057860 15 1 0 1.054306 -0.662900 2.077428 16 1 0 0.893445 -2.122973 1.099184 17 6 0 0.527596 1.772974 0.476068 18 1 0 0.660884 1.977135 1.562780 19 1 0 0.395003 2.744877 -0.043736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9129802 0.8149446 0.6778893 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 345.2369214204 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.002259 -0.005170 0.007046 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756158660909E-01 A.U. after 16 cycles NFock= 15 Conv=0.49D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000431400 0.003927117 -0.002300492 2 6 0.003691416 -0.001790918 0.000657531 3 1 -0.000165884 -0.000409237 -0.000507624 4 6 0.000165960 0.000070769 0.002018235 5 6 0.001360066 0.000827459 0.002202001 6 6 -0.000285318 -0.000692210 0.000006903 7 6 -0.001024923 0.000252377 -0.001043365 8 1 -0.000111670 -0.000229698 -0.000329294 9 1 -0.000006380 0.000386706 0.000095847 10 1 0.000006029 -0.000190044 0.000240728 11 8 -0.006720382 0.007087144 0.004118353 12 8 0.000693871 -0.000384239 -0.003881557 13 16 0.003001341 -0.006726392 0.004546761 14 6 0.000018049 0.005297885 -0.000012780 15 1 0.000595654 -0.000203964 -0.001844159 16 1 -0.000187075 -0.000580518 -0.000397723 17 6 -0.006223569 -0.002802046 -0.000364646 18 1 0.003066242 -0.002015546 -0.002555350 19 1 0.002557973 -0.001824648 -0.000649369 ------------------------------------------------------------------- Cartesian Forces: Max 0.007087144 RMS 0.002532847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009597113 RMS 0.002679156 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -3.65D-03 DEPred=-4.28D-03 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 3.5676D-01 9.9057D-01 Trust test= 8.54D-01 RLast= 3.30D-01 DXMaxT set to 3.57D-01 ITU= 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.01294 0.01592 0.01732 0.01954 Eigenvalues --- 0.01967 0.02071 0.02098 0.02131 0.02211 Eigenvalues --- 0.02721 0.04420 0.05214 0.06327 0.08163 Eigenvalues --- 0.10687 0.11418 0.15697 0.15952 0.15998 Eigenvalues --- 0.15999 0.16000 0.16316 0.18701 0.21996 Eigenvalues --- 0.22088 0.22600 0.24172 0.24951 0.25731 Eigenvalues --- 0.33873 0.34406 0.34453 0.34803 0.34887 Eigenvalues --- 0.34953 0.35062 0.35104 0.35729 0.36275 Eigenvalues --- 0.38350 0.39694 0.41369 0.41602 0.46560 Eigenvalues --- 0.47315 0.49561 0.72444 0.98939 1.24343 Eigenvalues --- 3.74051 RFO step: Lambda=-2.55991116D-03 EMin= 5.58338860D-03 Quartic linear search produced a step of -0.07351. Iteration 1 RMS(Cart)= 0.07208714 RMS(Int)= 0.00386007 Iteration 2 RMS(Cart)= 0.00652839 RMS(Int)= 0.00019855 Iteration 3 RMS(Cart)= 0.00004174 RMS(Int)= 0.00019774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67517 -0.00960 -0.00022 -0.01146 -0.01157 2.66360 R2 2.64919 0.00044 -0.00011 0.00205 0.00195 2.65114 R3 2.80623 -0.00149 0.00091 -0.00681 -0.00589 2.80034 R4 2.64748 -0.00184 -0.00007 -0.00436 -0.00433 2.64315 R5 2.84829 -0.00711 0.00041 -0.01413 -0.01372 2.83457 R6 2.05653 0.00015 0.00001 0.00035 0.00036 2.05689 R7 2.63637 0.00138 0.00007 0.00134 0.00131 2.63768 R8 2.63840 0.00083 -0.00002 0.00057 0.00054 2.63894 R9 2.05863 -0.00006 0.00003 -0.00047 -0.00044 2.05819 R10 2.64482 0.00053 0.00016 -0.00171 -0.00167 2.64315 R11 2.05662 0.00003 0.00000 0.00003 0.00003 2.05665 R12 2.05840 0.00011 0.00000 0.00031 0.00031 2.05871 R13 3.13951 0.00785 -0.00039 0.00959 0.00920 3.14871 R14 2.72254 -0.00390 -0.00080 -0.04009 -0.04088 2.68165 R15 2.74987 0.00325 0.00011 0.00198 0.00209 2.75196 R16 2.08997 -0.00163 -0.00003 -0.00242 -0.00245 2.08752 R17 2.08124 0.00046 0.00019 0.00213 0.00232 2.08356 R18 2.10464 -0.00297 0.00019 -0.01023 -0.01004 2.09460 R19 2.09783 -0.00141 0.00006 -0.00554 -0.00548 2.09235 A1 2.08699 0.00170 -0.00020 0.00380 0.00378 2.09077 A2 2.07347 -0.00731 -0.00109 -0.00282 -0.00413 2.06935 A3 2.12069 0.00560 0.00105 0.00080 0.00163 2.12232 A4 2.09032 0.00230 0.00054 -0.00177 -0.00164 2.08868 A5 2.08448 -0.00757 -0.00075 0.00625 0.00455 2.08903 A6 2.10812 0.00529 0.00020 -0.00295 -0.00368 2.10445 A7 2.08990 0.00126 -0.00012 0.00393 0.00377 2.09367 A8 2.09632 -0.00162 -0.00011 -0.00131 -0.00139 2.09493 A9 2.09696 0.00037 0.00022 -0.00261 -0.00243 2.09453 A10 2.09712 -0.00118 -0.00040 0.00250 0.00233 2.09945 A11 2.09215 0.00088 0.00006 0.00066 0.00061 2.09276 A12 2.09391 0.00030 0.00033 -0.00317 -0.00295 2.09095 A13 2.09506 -0.00041 0.00000 -0.00018 -0.00018 2.09488 A14 2.09702 -0.00014 0.00009 -0.00228 -0.00222 2.09480 A15 2.09103 0.00056 -0.00008 0.00258 0.00247 2.09350 A16 2.10032 -0.00079 0.00015 -0.00294 -0.00288 2.09744 A17 2.09353 0.00014 0.00002 -0.00033 -0.00028 2.09325 A18 2.08923 0.00064 -0.00017 0.00337 0.00323 2.09246 A19 2.13317 0.00743 0.00052 0.03361 0.03413 2.16730 A20 1.98947 -0.00349 0.00029 -0.01539 -0.01509 1.97438 A21 1.95521 0.00115 0.00062 0.00130 0.00192 1.95713 A22 1.97909 -0.00066 -0.00006 -0.00726 -0.00732 1.97177 A23 1.85306 0.00045 0.00001 0.00511 0.00513 1.85819 A24 1.97062 0.00330 0.00036 0.03173 0.03212 2.00275 A25 1.92893 0.00006 -0.00085 0.00895 0.00826 1.93719 A26 1.96333 0.00179 0.00071 0.00966 0.01035 1.97368 A27 1.88291 -0.00491 0.00064 -0.04331 -0.04275 1.84017 A28 1.82593 -0.00164 -0.00074 -0.02189 -0.02291 1.80302 A29 1.88671 0.00102 -0.00010 0.01082 0.01021 1.89692 D1 -0.01554 -0.00046 -0.00129 -0.00540 -0.00670 -0.02224 D2 -3.13315 -0.00127 -0.00104 -0.07789 -0.07906 3.07098 D3 3.05859 -0.00055 -0.00419 0.02407 0.01984 3.07844 D4 -0.05902 -0.00135 -0.00395 -0.04842 -0.05252 -0.11154 D5 3.13981 -0.00025 -0.00010 0.00101 0.00094 3.14074 D6 -0.00264 0.00028 0.00104 0.01142 0.01247 0.00983 D7 0.06755 0.00035 0.00303 -0.02915 -0.02621 0.04134 D8 -3.07489 0.00088 0.00417 -0.01874 -0.01468 -3.08957 D9 1.23738 -0.00065 -0.00619 -0.00661 -0.01279 1.22459 D10 -2.94867 0.00030 -0.00576 -0.00421 -0.00996 -2.95864 D11 -1.97304 -0.00091 -0.00924 0.02357 0.01434 -1.95870 D12 0.12410 0.00005 -0.00881 0.02598 0.01716 0.14126 D13 0.02234 0.00033 0.00073 -0.00414 -0.00340 0.01894 D14 -3.12234 0.00009 -0.00037 -0.00647 -0.00679 -3.12913 D15 3.13961 0.00097 0.00046 0.06948 0.06973 -3.07384 D16 -0.00507 0.00072 -0.00064 0.06715 0.06634 0.06128 D17 0.82558 -0.00265 0.00226 -0.03709 -0.03487 0.79071 D18 -1.28519 0.00134 0.00180 -0.00968 -0.00785 -1.29305 D19 2.88736 -0.00122 0.00205 -0.03648 -0.03437 2.85300 D20 -2.29178 -0.00342 0.00250 -0.11036 -0.10792 -2.39971 D21 1.88064 0.00057 0.00205 -0.08295 -0.08091 1.79972 D22 -0.22999 -0.00199 0.00230 -0.10975 -0.10742 -0.33742 D23 0.01416 -0.00001 -0.00025 -0.00793 -0.00815 0.00601 D24 3.13996 -0.00009 -0.00071 -0.00072 -0.00139 3.13857 D25 -3.12829 0.00052 0.00089 0.00253 0.00339 -3.12490 D26 -0.00248 0.00045 0.00044 0.00974 0.01015 0.00766 D27 -0.01094 -0.00002 0.00008 0.00773 0.00778 -0.00315 D28 -3.13879 -0.00020 -0.00034 -0.00290 -0.00322 3.14118 D29 3.13375 0.00022 0.00118 0.01006 0.01116 -3.13828 D30 0.00590 0.00004 0.00076 -0.00058 0.00016 0.00606 D31 -0.00742 -0.00011 -0.00032 -0.00172 -0.00200 -0.00942 D32 -3.13326 -0.00004 0.00014 -0.00888 -0.00873 3.14120 D33 3.12048 0.00006 0.00010 0.00885 0.00895 3.12943 D34 -0.00536 0.00014 0.00055 0.00169 0.00223 -0.00313 D35 1.58170 0.00470 0.00921 -0.00602 0.00320 1.58490 D36 -0.48849 0.00278 -0.00707 0.12220 0.11521 -0.37328 D37 1.64825 0.00154 -0.00746 0.12361 0.11556 1.76381 D38 -2.62900 -0.00024 -0.00765 0.10653 0.09939 -2.52961 Item Value Threshold Converged? Maximum Force 0.009597 0.000450 NO RMS Force 0.002679 0.000300 NO Maximum Displacement 0.435667 0.001800 NO RMS Displacement 0.076457 0.001200 NO Predicted change in Energy=-1.437323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487605 -0.447522 0.667912 2 6 0 -0.682332 0.830313 0.105805 3 1 0 -1.358222 -2.396616 1.015913 4 6 0 -1.506002 -1.408736 0.583481 5 6 0 -1.880167 1.120677 -0.555425 6 6 0 -2.889017 0.158822 -0.640129 7 6 0 -2.703157 -1.102890 -0.065773 8 1 0 -2.030005 2.103018 -1.001285 9 1 0 -3.819501 0.389536 -1.155339 10 1 0 -3.491835 -1.851440 -0.132873 11 8 0 1.698439 1.442024 0.045026 12 8 0 2.087881 -0.838580 -1.159154 13 16 0 2.180138 -0.151225 0.121377 14 6 0 0.820990 -0.755427 1.291390 15 1 0 0.973655 -0.200531 2.234299 16 1 0 0.940925 -1.824100 1.534736 17 6 0 0.370320 1.885241 0.276146 18 1 0 0.368409 2.284820 1.310029 19 1 0 0.256887 2.729830 -0.430780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409519 0.000000 3 H 2.162879 3.420262 0.000000 4 C 1.402923 2.433094 1.088460 0.000000 5 C 2.427967 1.398694 3.887529 2.799113 0.000000 6 C 2.800964 2.424206 3.408236 2.422228 1.396466 7 C 2.424143 2.801865 2.156994 1.395798 2.421016 8 H 3.416207 2.159085 4.976654 3.888249 1.089145 9 H 3.889272 3.409780 4.305215 3.407279 2.157656 10 H 3.411399 3.891282 2.483794 2.157008 3.407272 11 O 2.955869 2.458853 5.002095 4.322639 3.642832 12 O 3.181859 3.472665 4.362799 4.034581 4.466383 13 S 2.739224 3.026119 4.285086 3.922053 4.308349 14 C 1.481874 2.485992 2.741961 2.518499 3.771834 15 H 2.156352 2.887112 3.427083 3.214601 4.203861 16 H 2.164960 3.423845 2.425495 2.657982 4.582471 17 C 2.516207 1.499989 4.676474 3.803330 2.518087 18 H 2.934411 2.160973 4.998360 4.205192 3.145034 19 H 3.443393 2.185914 5.566143 4.611315 2.678042 6 7 8 9 10 6 C 0.000000 7 C 1.398694 0.000000 8 H 2.155977 3.406782 0.000000 9 H 1.088334 2.158868 2.482347 0.000000 10 H 2.159132 1.089423 4.304513 2.484910 0.000000 11 O 4.812567 5.085559 3.928483 5.744238 6.149594 12 O 5.102324 4.921320 5.063092 6.033692 5.763017 13 S 5.135402 4.978681 4.905842 6.157767 5.926774 14 C 4.281444 3.792391 4.642762 5.369504 4.672283 15 H 4.828219 4.429845 4.979690 5.900183 5.316917 16 H 4.830163 4.044887 5.538961 5.899012 4.736141 17 C 3.800442 4.300244 2.727786 4.673423 5.389464 18 H 4.351299 4.775346 3.335808 5.216199 5.838844 19 H 4.068245 4.856421 2.438902 4.755933 5.927031 11 12 13 14 15 11 O 0.000000 12 O 2.608231 0.000000 13 S 1.666225 1.456272 0.000000 14 C 2.674347 2.759908 1.892425 0.000000 15 H 2.831293 3.628241 2.433613 1.104670 0.000000 16 H 3.668874 3.089305 2.516296 1.102572 1.768173 17 C 1.419069 3.525521 2.728843 2.864778 2.923837 18 H 2.019781 4.336943 3.260302 3.073805 2.719847 19 H 1.990705 4.076348 3.507741 3.928243 4.025347 16 17 18 19 16 H 0.000000 17 C 3.958390 0.000000 18 H 4.154695 1.108414 0.000000 19 H 5.006939 1.107223 1.800247 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539308 -0.566465 0.525564 2 6 0 -0.650243 0.802788 0.209995 3 1 0 -1.554559 -2.475654 0.573626 4 6 0 -1.637481 -1.417689 0.331593 5 6 0 -1.846971 1.296574 -0.319498 6 6 0 -2.935706 0.444056 -0.514401 7 6 0 -2.831714 -0.910933 -0.183439 8 1 0 -1.932987 2.351685 -0.575585 9 1 0 -3.864964 0.832973 -0.926339 10 1 0 -3.682597 -1.573915 -0.336074 11 8 0 1.768600 1.235521 0.121126 12 8 0 1.912782 -0.812824 -1.487092 13 16 0 2.117731 -0.376833 -0.112815 14 6 0 0.764579 -1.078926 1.008486 15 1 0 1.003938 -0.716401 2.024152 16 1 0 0.804817 -2.179901 1.052065 17 6 0 0.493616 1.727845 0.502950 18 1 0 0.569990 1.933190 1.589496 19 1 0 0.420982 2.692271 -0.036074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9491740 0.7770406 0.6571860 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8157772401 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 -0.017966 0.010751 -0.001355 Ang= -2.40 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) = -0.749667116143E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003116552 -0.000625688 -0.000993237 2 6 -0.000462702 0.000485289 0.002933750 3 1 -0.000100150 0.000101538 -0.000056675 4 6 0.000675134 -0.000662697 -0.000507180 5 6 -0.001207876 0.001343634 -0.000455541 6 6 -0.000544257 0.000173703 -0.000348258 7 6 -0.000260248 -0.000475484 -0.000029239 8 1 -0.000127688 0.000105239 -0.000498794 9 1 0.000011842 0.000137221 -0.000083389 10 1 0.000062805 0.000026235 0.000168211 11 8 0.009823984 -0.001225561 -0.001658100 12 8 -0.004028334 0.000168614 0.004532994 13 16 -0.006804795 -0.008195613 0.008356576 14 6 0.008555392 0.003569855 -0.008241998 15 1 -0.000508549 -0.000617986 -0.000165647 16 1 0.002015814 0.001800711 -0.002571764 17 6 -0.008205370 0.002313640 -0.000483576 18 1 -0.001029984 0.000538362 0.001718682 19 1 -0.000981569 0.001038988 -0.001616816 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823984 RMS 0.003236517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.053111342 RMS 0.010706715 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 6.49D-04 DEPred=-1.44D-03 R=-4.52D-01 Trust test=-4.52D-01 RLast= 3.12D-01 DXMaxT set to 1.78D-01 ITU= -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59757. Iteration 1 RMS(Cart)= 0.04686116 RMS(Int)= 0.00149405 Iteration 2 RMS(Cart)= 0.00186938 RMS(Int)= 0.00004760 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00004754 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66360 -0.01006 0.00691 0.00000 0.00688 2.67049 R2 2.65114 -0.00093 -0.00117 0.00000 -0.00117 2.64997 R3 2.80034 0.00328 0.00352 0.00000 0.00352 2.80386 R4 2.64315 -0.00018 0.00259 0.00000 0.00256 2.64571 R5 2.83457 -0.01042 0.00820 0.00000 0.00820 2.84277 R6 2.05689 -0.00013 -0.00021 0.00000 -0.00021 2.05668 R7 2.63768 0.00281 -0.00078 0.00000 -0.00076 2.63692 R8 2.63894 0.00158 -0.00032 0.00000 -0.00032 2.63862 R9 2.05819 0.00032 0.00027 0.00000 0.00027 2.05845 R10 2.64315 0.00419 0.00100 0.00000 0.00102 2.64417 R11 2.05665 0.00006 -0.00002 0.00000 -0.00002 2.05663 R12 2.05871 -0.00007 -0.00018 0.00000 -0.00018 2.05853 R13 3.14871 0.00513 -0.00550 0.00000 -0.00550 3.14321 R14 2.68165 0.00012 0.02443 0.00000 0.02443 2.70608 R15 2.75196 -0.00381 -0.00125 0.00000 -0.00125 2.75071 R16 2.08752 -0.00052 0.00146 0.00000 0.00146 2.08899 R17 2.08356 -0.00209 -0.00139 0.00000 -0.00139 2.08217 R18 2.09460 0.00180 0.00600 0.00000 0.00600 2.10060 R19 2.09235 0.00193 0.00327 0.00000 0.00327 2.09562 A1 2.09077 0.00085 -0.00226 0.00000 -0.00230 2.08847 A2 2.06935 -0.01567 0.00247 0.00000 0.00252 2.07187 A3 2.12232 0.01462 -0.00098 0.00000 -0.00092 2.12140 A4 2.08868 0.00758 0.00098 0.00000 0.00108 2.08976 A5 2.08903 -0.02785 -0.00272 0.00000 -0.00249 2.08654 A6 2.10445 0.02049 0.00220 0.00000 0.00242 2.10687 A7 2.09367 0.00185 -0.00225 0.00000 -0.00224 2.09143 A8 2.09493 -0.00349 0.00083 0.00000 0.00082 2.09576 A9 2.09453 0.00163 0.00145 0.00000 0.00146 2.09599 A10 2.09945 -0.00607 -0.00139 0.00000 -0.00145 2.09800 A11 2.09276 0.00328 -0.00036 0.00000 -0.00034 2.09243 A12 2.09095 0.00278 0.00177 0.00000 0.00179 2.09275 A13 2.09488 -0.00015 0.00011 0.00000 0.00011 2.09498 A14 2.09480 -0.00007 0.00132 0.00000 0.00133 2.09613 A15 2.09350 0.00023 -0.00148 0.00000 -0.00147 2.09203 A16 2.09744 0.00122 0.00172 0.00000 0.00174 2.09918 A17 2.09325 -0.00072 0.00017 0.00000 0.00016 2.09341 A18 2.09246 -0.00051 -0.00193 0.00000 -0.00194 2.09052 A19 2.16730 -0.05311 -0.02039 0.00000 -0.02039 2.14691 A20 1.97438 0.00113 0.00902 0.00000 0.00902 1.98340 A21 1.95713 -0.00032 -0.00115 0.00000 -0.00115 1.95598 A22 1.97177 0.00270 0.00437 0.00000 0.00437 1.97614 A23 1.85819 0.00021 -0.00306 0.00000 -0.00306 1.85512 A24 2.00275 -0.04515 -0.01920 0.00000 -0.01921 1.98354 A25 1.93719 0.01316 -0.00494 0.00000 -0.00498 1.93221 A26 1.97368 0.00547 -0.00618 0.00000 -0.00618 1.96749 A27 1.84017 0.00392 0.02554 0.00000 0.02556 1.86573 A28 1.80302 0.02662 0.01369 0.00000 0.01376 1.81678 A29 1.89692 -0.00265 -0.00610 0.00000 -0.00598 1.89094 D1 -0.02224 -0.00361 0.00400 0.00000 0.00401 -0.01823 D2 3.07098 0.00218 0.04725 0.00000 0.04728 3.11826 D3 3.07844 -0.00879 -0.01186 0.00000 -0.01186 3.06658 D4 -0.11154 -0.00301 0.03138 0.00000 0.03142 -0.08012 D5 3.14074 -0.00079 -0.00056 0.00000 -0.00056 3.14018 D6 0.00983 0.00075 -0.00745 0.00000 -0.00745 0.00238 D7 0.04134 0.00530 0.01566 0.00000 0.01568 0.05702 D8 -3.08957 0.00684 0.00877 0.00000 0.00880 -3.08077 D9 1.22459 0.00347 0.00764 0.00000 0.00764 1.23223 D10 -2.95864 0.00545 0.00595 0.00000 0.00595 -2.95268 D11 -1.95870 -0.00217 -0.00857 0.00000 -0.00857 -1.96726 D12 0.14126 -0.00019 -0.01026 0.00000 -0.01025 0.13101 D13 0.01894 0.00395 0.00203 0.00000 0.00203 0.02097 D14 -3.12913 0.00255 0.00405 0.00000 0.00404 -3.12509 D15 -3.07384 -0.00052 -0.04167 0.00000 -0.04162 -3.11546 D16 0.06128 -0.00192 -0.03965 0.00000 -0.03961 0.02167 D17 0.79071 -0.02209 0.02083 0.00000 0.02084 0.81155 D18 -1.29305 -0.00541 0.00469 0.00000 0.00469 -1.28836 D19 2.85300 -0.01578 0.02054 0.00000 0.02052 2.87352 D20 -2.39971 -0.01663 0.06449 0.00000 0.06451 -2.33519 D21 1.79972 0.00005 0.04835 0.00000 0.04835 1.84808 D22 -0.33742 -0.01032 0.06419 0.00000 0.06419 -0.27323 D23 0.00601 0.00161 0.00487 0.00000 0.00486 0.01087 D24 3.13857 -0.00019 0.00083 0.00000 0.00082 3.13940 D25 -3.12490 0.00314 -0.00203 0.00000 -0.00202 -3.12692 D26 0.00766 0.00134 -0.00606 0.00000 -0.00606 0.00161 D27 -0.00315 -0.00152 -0.00465 0.00000 -0.00464 -0.00780 D28 3.14118 -0.00125 0.00192 0.00000 0.00192 -3.14009 D29 -3.13828 -0.00012 -0.00667 0.00000 -0.00665 3.13826 D30 0.00606 0.00015 -0.00009 0.00000 -0.00009 0.00597 D31 -0.00942 -0.00121 0.00120 0.00000 0.00119 -0.00823 D32 3.14120 0.00059 0.00521 0.00000 0.00521 -3.13678 D33 3.12943 -0.00148 -0.00535 0.00000 -0.00535 3.12408 D34 -0.00313 0.00032 -0.00133 0.00000 -0.00133 -0.00446 D35 1.58490 -0.01190 -0.00191 0.00000 -0.00191 1.58299 D36 -0.37328 -0.00816 -0.06885 0.00000 -0.06887 -0.44214 D37 1.76381 -0.01670 -0.06906 0.00000 -0.06892 1.69489 D38 -2.52961 -0.00728 -0.05939 0.00000 -0.05951 -2.58913 Item Value Threshold Converged? Maximum Force 0.053111 0.000450 NO RMS Force 0.010707 0.000300 NO Maximum Displacement 0.264324 0.001800 NO RMS Displacement 0.046179 0.001200 NO Predicted change in Energy=-5.397935D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481236 -0.433757 0.684697 2 6 0 -0.687647 0.850160 0.131545 3 1 0 -1.327295 -2.397699 0.995200 4 6 0 -1.483876 -1.407576 0.571363 5 6 0 -1.881499 1.131733 -0.543419 6 6 0 -2.875685 0.156977 -0.648759 7 6 0 -2.677387 -1.109165 -0.087133 8 1 0 -2.036804 2.115710 -0.984113 9 1 0 -3.802475 0.377283 -1.175042 10 1 0 -3.453948 -1.867941 -0.175685 11 8 0 1.695736 1.431781 -0.020153 12 8 0 1.948006 -0.925050 -1.119638 13 16 0 2.138798 -0.166320 0.107854 14 6 0 0.829304 -0.738022 1.310307 15 1 0 0.970489 -0.195886 2.263283 16 1 0 0.963229 -1.807253 1.540208 17 6 0 0.377152 1.902261 0.280845 18 1 0 0.402555 2.290806 1.322008 19 1 0 0.232384 2.759174 -0.408012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413162 0.000000 3 H 2.160855 3.421058 0.000000 4 C 1.402304 2.434090 1.088347 0.000000 5 C 2.433057 1.400051 3.889907 2.801595 0.000000 6 C 2.803651 2.424229 3.409763 2.423563 1.396298 7 C 2.423835 2.801043 2.157432 1.395397 2.421416 8 H 3.421185 2.160217 4.979151 3.890859 1.089286 9 H 3.891920 3.410709 4.305460 3.407572 2.158307 10 H 3.410889 3.890359 2.484807 2.156664 3.406739 11 O 2.952330 2.458009 4.983430 4.303693 3.627733 12 O 3.065650 3.415186 4.167594 3.856181 4.384917 13 S 2.696080 3.003762 4.216662 3.857373 4.274563 14 C 1.483738 2.492577 2.739478 2.518956 3.778986 15 H 2.157781 2.896193 3.425759 3.217871 4.215920 16 H 2.169071 3.430972 2.427377 2.662090 4.590383 17 C 2.521290 1.504328 4.680288 3.808260 2.524803 18 H 2.934365 2.163609 5.008120 4.219019 3.168623 19 H 3.449358 2.186758 5.567310 4.611565 2.671217 6 7 8 9 10 6 C 0.000000 7 C 1.399236 0.000000 8 H 2.157039 3.408041 0.000000 9 H 1.088323 2.158447 2.485191 0.000000 10 H 2.158352 1.089326 4.304804 2.482180 0.000000 11 O 4.787291 5.058171 3.915206 5.716297 6.118137 12 O 4.965934 4.742808 5.014310 5.896369 5.564279 13 S 5.081538 4.911478 4.882184 6.102463 5.852753 14 C 4.285546 3.793081 4.650025 5.373475 4.672380 15 H 4.837101 4.434583 4.993283 5.910311 5.321651 16 H 4.836014 4.048413 5.546354 5.903957 4.739137 17 C 3.806721 4.305148 2.733654 4.681286 5.394457 18 H 4.379955 4.799117 3.361448 5.251581 5.866079 19 H 4.060723 4.851162 2.427994 4.747823 5.920575 11 12 13 14 15 11 O 0.000000 12 O 2.612883 0.000000 13 S 1.663315 1.455613 0.000000 14 C 2.688657 2.681624 1.867488 0.000000 15 H 2.896440 3.596021 2.451875 1.105444 0.000000 16 H 3.669147 2.970328 2.475129 1.101837 1.766180 17 C 1.431997 3.524574 2.722564 2.869726 2.946918 18 H 2.052227 4.323399 3.244408 3.058767 2.718858 19 H 2.013406 4.125927 3.529738 3.941993 4.051295 16 17 18 19 16 H 0.000000 17 C 3.961057 0.000000 18 H 4.141988 1.111590 0.000000 19 H 5.018162 1.108956 1.800360 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510608 -0.546385 0.557583 2 6 0 -0.639438 0.823454 0.235141 3 1 0 -1.497174 -2.468469 0.597319 4 6 0 -1.593800 -1.412731 0.351192 5 6 0 -1.839090 1.299223 -0.307652 6 6 0 -2.913536 0.430011 -0.506863 7 6 0 -2.790901 -0.923184 -0.172667 8 1 0 -1.935803 2.351646 -0.571459 9 1 0 -3.844804 0.801428 -0.930226 10 1 0 -3.630260 -1.598515 -0.334020 11 8 0 1.772650 1.249022 0.028904 12 8 0 1.775648 -0.902660 -1.453464 13 16 0 2.089809 -0.375683 -0.133462 14 6 0 0.800832 -1.044618 1.040666 15 1 0 1.034001 -0.681122 2.058266 16 1 0 0.858601 -2.144071 1.084403 17 6 0 0.513836 1.756277 0.485739 18 1 0 0.623712 1.962343 1.572521 19 1 0 0.404639 2.724512 -0.043771 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9258924 0.7997109 0.6698256 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.6593213046 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.006626 0.004276 -0.000591 Ang= -0.91 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 0.011347 -0.006483 0.000769 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.761438266759E-01 A.U. after 14 cycles NFock= 13 Conv=0.29D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000963207 0.002105711 -0.001814637 2 6 0.002038956 -0.000859234 0.001618038 3 1 -0.000150942 -0.000202038 -0.000319261 4 6 0.000389724 -0.000199818 0.000986565 5 6 0.000336618 0.001013737 0.001138719 6 6 -0.000388102 -0.000356136 -0.000123986 7 6 -0.000707862 -0.000036808 -0.000636298 8 1 -0.000118067 -0.000094684 -0.000398069 9 1 0.000001847 0.000286342 0.000021920 10 1 0.000027176 -0.000102270 0.000213634 11 8 -0.000502605 0.003756873 0.001474518 12 8 -0.001220626 0.000058916 -0.000137764 13 16 -0.000699272 -0.007241880 0.006120751 14 6 0.003310867 0.004350206 -0.003714891 15 1 0.000181692 -0.000361709 -0.001176829 16 1 0.000650080 0.000379476 -0.001232280 17 6 -0.006780558 -0.000787094 -0.000256691 18 1 0.001500142 -0.001016758 -0.000821396 19 1 0.001167725 -0.000692832 -0.000942041 ------------------------------------------------------------------- Cartesian Forces: Max 0.007241880 RMS 0.002011284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017654758 RMS 0.004712793 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00699 0.01161 0.01586 0.01733 0.01955 Eigenvalues --- 0.01967 0.02069 0.02097 0.02131 0.02210 Eigenvalues --- 0.02908 0.04842 0.05368 0.05974 0.10206 Eigenvalues --- 0.11405 0.12329 0.15078 0.15945 0.15998 Eigenvalues --- 0.16000 0.16000 0.16495 0.19219 0.22000 Eigenvalues --- 0.22582 0.22740 0.24909 0.25346 0.27501 Eigenvalues --- 0.33808 0.34382 0.34734 0.34803 0.34888 Eigenvalues --- 0.34953 0.35062 0.35197 0.35390 0.35915 Eigenvalues --- 0.38403 0.39656 0.41377 0.41567 0.47100 Eigenvalues --- 0.47421 0.49952 0.73616 0.98980 1.19258 Eigenvalues --- 5.37663 RFO step: Lambda=-1.32948048D-03 EMin= 6.99314818D-03 Quartic linear search produced a step of 0.00020. Iteration 1 RMS(Cart)= 0.03299908 RMS(Int)= 0.00049019 Iteration 2 RMS(Cart)= 0.00080435 RMS(Int)= 0.00011537 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00011537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67049 -0.00959 0.00000 -0.00799 -0.00791 2.66258 R2 2.64997 -0.00009 0.00000 -0.00037 -0.00032 2.64965 R3 2.80386 0.00018 0.00000 0.00010 0.00010 2.80396 R4 2.64571 -0.00110 0.00000 -0.00498 -0.00495 2.64076 R5 2.84277 -0.00823 0.00000 -0.01335 -0.01335 2.82942 R6 2.05668 0.00004 0.00000 -0.00001 -0.00001 2.05666 R7 2.63692 0.00186 0.00000 0.00442 0.00439 2.64131 R8 2.63862 0.00110 0.00000 0.00305 0.00300 2.64162 R9 2.05845 0.00009 0.00000 -0.00045 -0.00045 2.05800 R10 2.64417 0.00188 0.00000 -0.00201 -0.00209 2.64209 R11 2.05663 0.00005 0.00000 0.00007 0.00007 2.05671 R12 2.05853 0.00003 0.00000 0.00003 0.00003 2.05856 R13 3.14321 0.00685 0.00000 0.02690 0.02690 3.17011 R14 2.70608 -0.00267 0.00000 -0.01671 -0.01672 2.68937 R15 2.75071 0.00025 0.00000 0.00405 0.00405 2.75476 R16 2.08899 -0.00117 0.00000 -0.00160 -0.00160 2.08738 R17 2.08217 -0.00055 0.00000 0.00295 0.00295 2.08512 R18 2.10060 -0.00109 0.00000 -0.00684 -0.00684 2.09376 R19 2.09562 -0.00010 0.00000 -0.00071 -0.00071 2.09491 A1 2.08847 0.00139 0.00000 0.00035 0.00017 2.08864 A2 2.07187 -0.01027 0.00000 -0.00292 -0.00344 2.06844 A3 2.12140 0.00876 0.00000 0.00521 0.00469 2.12610 A4 2.08976 0.00415 0.00000 0.00495 0.00493 2.09469 A5 2.08654 -0.01521 0.00000 -0.00632 -0.00664 2.07990 A6 2.10687 0.01107 0.00000 0.00119 0.00086 2.10773 A7 2.09143 0.00144 0.00000 0.00593 0.00587 2.09729 A8 2.09576 -0.00227 0.00000 -0.00214 -0.00202 2.09374 A9 2.09599 0.00083 0.00000 -0.00380 -0.00386 2.09213 A10 2.09800 -0.00296 0.00000 -0.00269 -0.00266 2.09534 A11 2.09243 0.00175 0.00000 0.00526 0.00517 2.09760 A12 2.09275 0.00121 0.00000 -0.00250 -0.00258 2.09017 A13 2.09498 -0.00031 0.00000 0.00017 0.00013 2.09512 A14 2.09613 -0.00011 0.00000 -0.00370 -0.00368 2.09245 A15 2.09203 0.00042 0.00000 0.00355 0.00357 2.09560 A16 2.09918 -0.00004 0.00000 -0.00033 -0.00037 2.09881 A17 2.09341 -0.00018 0.00000 -0.00289 -0.00291 2.09049 A18 2.09052 0.00020 0.00000 0.00337 0.00336 2.09388 A19 2.14691 -0.01765 0.00000 0.00291 0.00291 2.14982 A20 1.98340 -0.00147 0.00000 -0.02880 -0.02880 1.95460 A21 1.95598 0.00060 0.00000 -0.00893 -0.00903 1.94695 A22 1.97614 0.00063 0.00000 -0.01537 -0.01547 1.96067 A23 1.85512 0.00036 0.00000 -0.00078 -0.00096 1.85417 A24 1.98354 -0.01581 0.00000 0.00822 0.00825 1.99179 A25 1.93221 0.00552 0.00000 0.00626 0.00620 1.93841 A26 1.96749 0.00313 0.00000 0.01225 0.01219 1.97968 A27 1.86573 -0.00177 0.00000 -0.02472 -0.02473 1.84099 A28 1.81678 0.00970 0.00000 -0.01600 -0.01605 1.80073 A29 1.89094 -0.00048 0.00000 0.01144 0.01117 1.90211 D1 -0.01823 -0.00184 0.00000 0.01085 0.01091 -0.00733 D2 3.11826 -0.00007 -0.00001 -0.02840 -0.02832 3.08993 D3 3.06658 -0.00408 0.00000 0.06302 0.06292 3.12950 D4 -0.08012 -0.00231 0.00000 0.02377 0.02369 -0.05642 D5 3.14018 -0.00047 0.00000 -0.00138 -0.00136 3.13881 D6 0.00238 0.00049 0.00000 0.00223 0.00225 0.00463 D7 0.05702 0.00248 0.00000 -0.05479 -0.05488 0.00215 D8 -3.08077 0.00344 0.00000 -0.05118 -0.05126 -3.13203 D9 1.23223 0.00104 0.00000 0.02001 0.01994 1.25217 D10 -2.95268 0.00240 0.00000 0.00139 0.00145 -2.95123 D11 -1.96726 -0.00151 0.00000 0.07303 0.07297 -1.89430 D12 0.13101 -0.00015 0.00000 0.05441 0.05448 0.18549 D13 0.02097 0.00193 0.00000 -0.01614 -0.01621 0.00475 D14 -3.12509 0.00120 0.00000 0.00166 0.00163 -3.12346 D15 -3.11546 0.00022 0.00001 0.02360 0.02367 -3.09179 D16 0.02167 -0.00052 0.00001 0.04140 0.04152 0.06319 D17 0.81155 -0.01083 0.00000 -0.02805 -0.02813 0.78342 D18 -1.28836 -0.00159 0.00000 -0.00634 -0.00634 -1.29470 D19 2.87352 -0.00716 0.00000 -0.03422 -0.03433 2.83919 D20 -2.33519 -0.00907 -0.00001 -0.06768 -0.06765 -2.40284 D21 1.84808 0.00017 -0.00001 -0.04598 -0.04586 1.80222 D22 -0.27323 -0.00540 -0.00001 -0.07385 -0.07385 -0.34708 D23 0.01087 0.00070 0.00000 -0.01022 -0.01024 0.00063 D24 3.13940 -0.00013 0.00000 0.00286 0.00283 -3.14096 D25 -3.12692 0.00166 0.00000 -0.00662 -0.00666 -3.13357 D26 0.00161 0.00084 0.00000 0.00645 0.00642 0.00802 D27 -0.00780 -0.00069 0.00000 0.00831 0.00832 0.00053 D28 -3.14009 -0.00066 0.00000 0.00487 0.00486 -3.13523 D29 3.13826 0.00004 0.00000 -0.00951 -0.00946 3.12880 D30 0.00597 0.00007 0.00000 -0.01296 -0.01293 -0.00696 D31 -0.00823 -0.00058 0.00000 0.00499 0.00499 -0.00324 D32 -3.13678 0.00025 0.00000 -0.00802 -0.00806 3.13835 D33 3.12408 -0.00061 0.00000 0.00838 0.00842 3.13251 D34 -0.00446 0.00021 0.00000 -0.00462 -0.00463 -0.00909 D35 1.58299 -0.00272 0.00000 0.01057 0.01057 1.59356 D36 -0.44214 -0.00177 0.00001 -0.00742 -0.00743 -0.44957 D37 1.69489 -0.00615 0.00001 -0.01185 -0.01198 1.68292 D38 -2.58913 -0.00307 0.00001 -0.01642 -0.01626 -2.60539 Item Value Threshold Converged? Maximum Force 0.017655 0.000450 NO RMS Force 0.004713 0.000300 NO Maximum Displacement 0.111933 0.001800 NO RMS Displacement 0.033007 0.001200 NO Predicted change in Energy=-6.932964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467895 -0.440025 0.642818 2 6 0 -0.683368 0.841639 0.098641 3 1 0 -1.316171 -2.404673 0.966387 4 6 0 -1.474984 -1.411284 0.551130 5 6 0 -1.892564 1.137240 -0.536398 6 6 0 -2.891738 0.163875 -0.627511 7 6 0 -2.682883 -1.106723 -0.082780 8 1 0 -2.055499 2.121624 -0.972815 9 1 0 -3.830166 0.395143 -1.127911 10 1 0 -3.463472 -1.863420 -0.151774 11 8 0 1.694129 1.430557 0.001421 12 8 0 2.002852 -0.917266 -1.077023 13 16 0 2.157081 -0.173316 0.167087 14 6 0 0.834136 -0.722466 1.295952 15 1 0 0.924657 -0.198263 2.264017 16 1 0 0.970662 -1.795783 1.512369 17 6 0 0.372670 1.890503 0.261334 18 1 0 0.393009 2.277443 1.299340 19 1 0 0.259347 2.742411 -0.438925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408978 0.000000 3 H 2.164280 3.419351 0.000000 4 C 1.402134 2.430445 1.088339 0.000000 5 C 2.430637 1.397429 3.890468 2.802153 0.000000 6 C 2.802400 2.421478 3.408865 2.424358 1.397887 7 C 2.424283 2.797693 2.157157 1.397719 2.421930 8 H 3.419474 2.160816 4.979406 3.891124 1.089046 9 H 3.890739 3.406777 4.306417 3.410167 2.157521 10 H 3.410412 3.887034 2.480754 2.156986 3.408761 11 O 2.929986 2.451279 4.970116 4.292029 3.638633 12 O 3.047983 3.419315 4.171788 3.871728 4.437064 13 S 2.681036 3.017113 4.204915 3.856416 4.314171 14 C 1.483793 2.486523 2.749955 2.522154 3.775037 15 H 2.150799 2.890674 3.401969 3.188052 4.190779 16 H 2.159548 3.419128 2.428672 2.655749 4.582372 17 C 2.506679 1.497264 4.668813 3.794681 2.516956 18 H 2.925202 2.159120 4.995434 4.201895 3.145448 19 H 3.439033 2.188749 5.563239 4.608828 2.686409 6 7 8 9 10 6 C 0.000000 7 C 1.398132 0.000000 8 H 2.156690 3.407052 0.000000 9 H 1.088362 2.159667 2.480773 0.000000 10 H 2.159429 1.089344 4.305471 2.487653 0.000000 11 O 4.798981 5.059952 3.935280 5.732828 6.121651 12 O 5.032687 4.793800 5.071088 5.979056 5.624233 13 S 5.122075 4.935476 4.930716 6.152015 5.877817 14 C 4.285726 3.797101 4.646089 5.374000 4.676229 15 H 4.801765 4.398534 4.973962 5.870745 5.278681 16 H 4.830888 4.045701 5.538941 5.900778 4.736612 17 C 3.798374 4.293970 2.733596 4.672252 5.383176 18 H 4.355397 4.777441 3.343974 5.222050 5.841654 19 H 4.075996 4.857920 2.455387 4.765342 5.929209 11 12 13 14 15 11 O 0.000000 12 O 2.602042 0.000000 13 S 1.677551 1.457757 0.000000 14 C 2.655354 2.652330 1.823756 0.000000 15 H 2.892142 3.583576 2.432408 1.104596 0.000000 16 H 3.635332 2.922697 2.418630 1.103397 1.766114 17 C 1.423152 3.511732 2.729900 2.847980 2.945908 18 H 2.023542 4.294748 3.224929 3.032170 2.709681 19 H 1.993356 4.103683 3.531304 3.917340 4.049210 16 17 18 19 16 H 0.000000 17 C 3.938450 0.000000 18 H 4.119494 1.107968 0.000000 19 H 4.990864 1.108581 1.804335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499567 -0.549357 0.507156 2 6 0 -0.651112 0.816852 0.197760 3 1 0 -1.470287 -2.482981 0.561103 4 6 0 -1.579209 -1.425682 0.327143 5 6 0 -1.870039 1.291193 -0.294204 6 6 0 -2.941923 0.412201 -0.474549 7 6 0 -2.796117 -0.942801 -0.162325 8 1 0 -1.984958 2.343472 -0.550179 9 1 0 -3.888206 0.783432 -0.863484 10 1 0 -3.633109 -1.626202 -0.300451 11 8 0 1.753690 1.262646 0.033557 12 8 0 1.825128 -0.883797 -1.435560 13 16 0 2.105852 -0.372100 -0.099740 14 6 0 0.813807 -1.019666 1.012628 15 1 0 0.998851 -0.673426 2.045105 16 1 0 0.883090 -2.120561 1.039342 17 6 0 0.487115 1.754419 0.457003 18 1 0 0.596221 1.958249 1.540581 19 1 0 0.396484 2.717871 -0.083828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9599406 0.7954535 0.6637053 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.9557022798 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000169 0.001215 -0.004408 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.763085972379E-01 A.U. after 17 cycles NFock= 16 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003253564 -0.000335405 0.001396812 2 6 -0.000844630 0.000756203 0.002490192 3 1 0.000107690 0.000113825 -0.000114702 4 6 -0.000028599 -0.000307825 -0.000870861 5 6 -0.001485892 -0.000494053 -0.002182865 6 6 -0.000120712 0.000461105 -0.000273832 7 6 0.000324245 -0.000412695 0.000726840 8 1 -0.000106669 0.000256710 0.000187806 9 1 -0.000096337 -0.000006178 0.000083474 10 1 0.000102971 0.000004401 -0.000147700 11 8 0.007935571 -0.001019465 -0.001013198 12 8 -0.000327000 -0.000298134 0.000006627 13 16 0.005388221 0.001697305 -0.003336217 14 6 -0.002444483 -0.003899021 0.001676977 15 1 0.000518318 0.000472556 0.000162762 16 1 -0.000151041 -0.001362028 0.001098768 17 6 -0.003331433 0.002970720 -0.000574489 18 1 -0.001342283 0.001162931 0.001606358 19 1 -0.000844373 0.000239049 -0.000922752 ------------------------------------------------------------------- Cartesian Forces: Max 0.007935571 RMS 0.001840071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019532393 RMS 0.004614164 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 13 14 DE= -1.65D-04 DEPred=-6.93D-04 R= 2.38D-01 Trust test= 2.38D-01 RLast= 2.04D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00610 0.01554 0.01606 0.01734 0.01955 Eigenvalues --- 0.01974 0.02072 0.02096 0.02132 0.02208 Eigenvalues --- 0.02890 0.04720 0.05335 0.05903 0.10214 Eigenvalues --- 0.11492 0.13077 0.15449 0.15990 0.15999 Eigenvalues --- 0.16000 0.16007 0.16636 0.19471 0.22000 Eigenvalues --- 0.22607 0.22610 0.24903 0.25808 0.27182 Eigenvalues --- 0.34098 0.34412 0.34803 0.34859 0.34907 Eigenvalues --- 0.34953 0.35063 0.35177 0.35564 0.37529 Eigenvalues --- 0.39178 0.40496 0.41394 0.41848 0.46653 Eigenvalues --- 0.47351 0.49444 0.74657 0.98748 1.22189 Eigenvalues --- 6.62240 RFO step: Lambda=-4.50227617D-04 EMin= 6.10003057D-03 Quartic linear search produced a step of -0.42451. Iteration 1 RMS(Cart)= 0.02071222 RMS(Int)= 0.00034445 Iteration 2 RMS(Cart)= 0.00079203 RMS(Int)= 0.00004352 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00004352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66258 0.00714 0.00336 0.00022 0.00356 2.66614 R2 2.64965 0.00050 0.00014 0.00078 0.00089 2.65054 R3 2.80396 0.00038 -0.00004 0.00033 0.00029 2.80425 R4 2.64076 0.00333 0.00210 0.00174 0.00384 2.64459 R5 2.82942 0.00814 0.00567 -0.00361 0.00205 2.83147 R6 2.05666 -0.00013 0.00001 -0.00026 -0.00026 2.05641 R7 2.64131 -0.00145 -0.00186 0.00135 -0.00051 2.64080 R8 2.64162 -0.00058 -0.00127 0.00110 -0.00016 2.64146 R9 2.05800 0.00017 0.00019 0.00013 0.00032 2.05832 R10 2.64209 -0.00115 0.00089 -0.00073 0.00017 2.64226 R11 2.05671 0.00004 -0.00003 0.00010 0.00007 2.05678 R12 2.05856 -0.00007 -0.00001 -0.00010 -0.00011 2.05845 R13 3.17011 -0.00027 -0.01142 0.01180 0.00038 3.17049 R14 2.68937 0.01274 0.00710 0.01723 0.02433 2.71369 R15 2.75476 0.00018 -0.00172 0.00127 -0.00045 2.75431 R16 2.08738 0.00041 0.00068 -0.00085 -0.00017 2.08722 R17 2.08512 0.00152 -0.00125 0.00285 0.00160 2.08671 R18 2.09376 0.00189 0.00291 -0.00093 0.00197 2.09573 R19 2.09491 0.00085 0.00030 0.00089 0.00119 2.09611 A1 2.08864 -0.00033 -0.00007 -0.00108 -0.00108 2.08757 A2 2.06844 0.00807 0.00146 0.00584 0.00748 2.07592 A3 2.12610 -0.00774 -0.00199 -0.00472 -0.00652 2.11957 A4 2.09469 -0.00461 -0.00209 -0.00017 -0.00231 2.09239 A5 2.07990 0.01567 0.00282 0.00910 0.01198 2.09187 A6 2.10773 -0.01109 -0.00036 -0.00870 -0.00901 2.09872 A7 2.09729 -0.00115 -0.00249 0.00156 -0.00090 2.09639 A8 2.09374 0.00210 0.00086 0.00134 0.00215 2.09589 A9 2.09213 -0.00095 0.00164 -0.00292 -0.00125 2.09088 A10 2.09534 0.00290 0.00113 0.00074 0.00186 2.09721 A11 2.09760 -0.00148 -0.00219 0.00184 -0.00033 2.09727 A12 2.09017 -0.00142 0.00110 -0.00262 -0.00149 2.08867 A13 2.09512 0.00011 -0.00006 -0.00051 -0.00056 2.09456 A14 2.09245 0.00000 0.00156 -0.00161 -0.00005 2.09240 A15 2.09560 -0.00011 -0.00152 0.00211 0.00059 2.09619 A16 2.09881 -0.00016 0.00016 -0.00032 -0.00016 2.09865 A17 2.09049 0.00010 0.00124 -0.00150 -0.00025 2.09024 A18 2.09388 0.00007 -0.00143 0.00181 0.00040 2.09428 A19 2.14982 0.01855 -0.00124 0.00564 0.00440 2.15422 A20 1.95460 0.00038 0.01223 -0.01143 0.00080 1.95539 A21 1.94695 0.00048 0.00383 -0.00214 0.00173 1.94868 A22 1.96067 -0.00009 0.00657 -0.00484 0.00176 1.96243 A23 1.85417 -0.00030 0.00041 -0.00005 0.00043 1.85460 A24 1.99179 0.01953 -0.00350 0.01322 0.00970 2.00149 A25 1.93841 -0.00482 -0.00263 0.00164 -0.00100 1.93741 A26 1.97968 -0.00543 -0.00517 -0.00222 -0.00735 1.97233 A27 1.84099 -0.00203 0.01050 -0.00800 0.00248 1.84348 A28 1.80073 -0.00892 0.00681 -0.01387 -0.00701 1.79372 A29 1.90211 0.00148 -0.00474 0.00812 0.00349 1.90560 D1 -0.00733 0.00084 -0.00463 0.00065 -0.00400 -0.01133 D2 3.08993 -0.00022 0.01202 0.00639 0.01850 3.10843 D3 3.12950 0.00149 -0.02671 0.01040 -0.01634 3.11316 D4 -0.05642 0.00043 -0.01006 0.01613 0.00616 -0.05026 D5 3.13881 -0.00009 0.00058 -0.00688 -0.00629 3.13253 D6 0.00463 -0.00046 -0.00096 -0.00518 -0.00611 -0.00148 D7 0.00215 -0.00081 0.02330 -0.01699 0.00633 0.00848 D8 -3.13203 -0.00118 0.02176 -0.01529 0.00650 -3.12553 D9 1.25217 -0.00096 -0.00847 0.02173 0.01331 1.26547 D10 -2.95123 -0.00107 -0.00062 0.01690 0.01626 -2.93497 D11 -1.89430 -0.00026 -0.03098 0.03171 0.00075 -1.89355 D12 0.18549 -0.00038 -0.02313 0.02687 0.00371 0.18920 D13 0.00475 -0.00064 0.00688 0.00516 0.01204 0.01680 D14 -3.12346 -0.00050 -0.00069 0.00831 0.00758 -3.11588 D15 -3.09179 -0.00026 -0.01005 -0.00113 -0.01109 -3.10288 D16 0.06319 -0.00012 -0.01763 0.00202 -0.01555 0.04763 D17 0.78342 0.00614 0.01194 -0.05099 -0.03903 0.74440 D18 -1.29470 -0.00119 0.00269 -0.05094 -0.04826 -1.34296 D19 2.83919 0.00460 0.01457 -0.06126 -0.04666 2.79253 D20 -2.40284 0.00525 0.02872 -0.04499 -0.01627 -2.41911 D21 1.80222 -0.00209 0.01947 -0.04493 -0.02550 1.77672 D22 -0.34708 0.00371 0.03135 -0.05525 -0.02390 -0.37098 D23 0.00063 -0.00009 0.00435 0.00393 0.00827 0.00890 D24 -3.14096 0.00010 -0.00120 0.00348 0.00227 -3.13868 D25 -3.13357 -0.00046 0.00283 0.00560 0.00844 -3.12513 D26 0.00802 -0.00026 -0.00272 0.00515 0.00245 0.01047 D27 0.00053 0.00008 -0.00353 -0.00644 -0.00995 -0.00943 D28 -3.13523 0.00012 -0.00206 -0.00411 -0.00617 -3.14140 D29 3.12880 -0.00007 0.00402 -0.00954 -0.00550 3.12329 D30 -0.00696 -0.00002 0.00549 -0.00721 -0.00172 -0.00868 D31 -0.00324 0.00028 -0.00212 0.00190 -0.00023 -0.00347 D32 3.13835 0.00009 0.00342 0.00235 0.00578 -3.13906 D33 3.13251 0.00024 -0.00358 -0.00045 -0.00403 3.12848 D34 -0.00909 0.00005 0.00197 0.00000 0.00198 -0.00711 D35 1.59356 -0.00097 -0.00449 -0.05478 -0.05926 1.53430 D36 -0.44957 -0.00080 0.00315 0.05777 0.06091 -0.38866 D37 1.68292 0.00362 0.00508 0.06225 0.06740 1.75032 D38 -2.60539 0.00082 0.00690 0.06248 0.06933 -2.53606 Item Value Threshold Converged? Maximum Force 0.019532 0.000450 NO RMS Force 0.004614 0.000300 NO Maximum Displacement 0.090094 0.001800 NO RMS Displacement 0.020786 0.001200 NO Predicted change in Energy=-4.485101D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469878 -0.440785 0.654840 2 6 0 -0.684110 0.844343 0.113472 3 1 0 -1.316862 -2.408595 0.960506 4 6 0 -1.476571 -1.412161 0.553325 5 6 0 -1.891052 1.136894 -0.531656 6 6 0 -2.891968 0.165472 -0.623087 7 6 0 -2.684425 -1.105810 -0.079216 8 1 0 -2.051885 2.119951 -0.972254 9 1 0 -3.828850 0.397776 -1.125983 10 1 0 -3.463685 -1.863369 -0.152692 11 8 0 1.711965 1.440467 0.027908 12 8 0 1.991669 -0.897262 -1.081570 13 16 0 2.175507 -0.166073 0.165800 14 6 0 0.831573 -0.739473 1.302224 15 1 0 0.926897 -0.232245 2.278733 16 1 0 0.966717 -1.817550 1.499294 17 6 0 0.370446 1.899139 0.256193 18 1 0 0.370622 2.325118 1.280130 19 1 0 0.263692 2.721377 -0.480610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410861 0.000000 3 H 2.164045 3.420446 0.000000 4 C 1.402607 2.431722 1.088203 0.000000 5 C 2.432402 1.399459 3.889311 2.801189 0.000000 6 C 2.804846 2.424463 3.408012 2.424091 1.397803 7 C 2.425967 2.800265 2.156038 1.397451 2.421542 8 H 3.421630 2.162588 4.978309 3.890269 1.089218 9 H 3.893226 3.409554 4.305722 3.410156 2.157447 10 H 3.411559 3.889548 2.478978 2.156542 3.408572 11 O 2.948320 2.470599 4.985861 4.310488 3.658825 12 O 3.046753 3.408975 4.171400 3.868681 4.417660 13 S 2.704199 3.033330 4.225767 3.878219 4.326786 14 C 1.483946 2.493773 2.741991 2.518112 3.781080 15 H 2.152091 2.905639 3.392444 3.185261 4.208761 16 H 2.161571 3.425114 2.419578 2.651198 4.584794 17 C 2.517997 1.498350 4.679705 3.803218 2.513185 18 H 2.957642 2.160150 5.035654 4.231740 3.132031 19 H 3.438988 2.185067 5.558019 4.602572 2.675091 6 7 8 9 10 6 C 0.000000 7 C 1.398224 0.000000 8 H 2.155840 3.406342 0.000000 9 H 1.088401 2.160139 2.479340 0.000000 10 H 2.159705 1.089284 4.304847 2.488658 0.000000 11 O 4.821370 5.081658 3.953301 5.754937 6.142907 12 O 5.018916 4.786863 5.046370 5.963014 5.617567 13 S 5.139219 4.956014 4.938817 6.167571 5.897689 14 C 4.288416 3.795368 4.654449 5.376716 4.672170 15 H 4.812740 4.400532 4.997488 5.882699 5.277272 16 H 4.829733 4.040928 5.542961 5.898916 4.728596 17 C 3.797641 4.298192 2.724982 4.668896 5.387413 18 H 4.350954 4.790867 3.314192 5.209568 5.856477 19 H 4.063390 4.847666 2.442400 4.750213 5.917834 11 12 13 14 15 11 O 0.000000 12 O 2.602720 0.000000 13 S 1.677753 1.457520 0.000000 14 C 2.674156 2.655785 1.851056 0.000000 15 H 2.912131 3.587146 2.455177 1.104507 0.000000 16 H 3.651718 2.925460 2.442695 1.104241 1.767004 17 C 1.436025 3.498262 2.744361 2.875603 2.990502 18 H 2.037122 4.311514 3.271907 3.099143 2.801206 19 H 1.999204 4.054825 3.522818 3.934269 4.096059 16 17 18 19 16 H 0.000000 17 C 3.964166 0.000000 18 H 4.191069 1.109011 0.000000 19 H 5.001612 1.109212 1.807944 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506458 -0.553931 0.513360 2 6 0 -0.651473 0.816442 0.210742 3 1 0 -1.484059 -2.484330 0.544140 4 6 0 -1.589406 -1.424385 0.321422 5 6 0 -1.867286 1.294979 -0.290542 6 6 0 -2.943908 0.422364 -0.472974 7 6 0 -2.804336 -0.934386 -0.165112 8 1 0 -1.976708 2.347591 -0.548282 9 1 0 -3.887395 0.799314 -0.863305 10 1 0 -3.642766 -1.614604 -0.309610 11 8 0 1.774619 1.257920 0.058965 12 8 0 1.808467 -0.867796 -1.442482 13 16 0 2.119727 -0.375612 -0.106354 14 6 0 0.803080 -1.045166 1.009238 15 1 0 0.993343 -0.720702 2.047726 16 1 0 0.865578 -2.147629 1.013389 17 6 0 0.487936 1.758631 0.453808 18 1 0 0.579940 2.001408 1.532001 19 1 0 0.402869 2.700468 -0.125897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9535622 0.7914506 0.6606552 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4829047805 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003054 -0.000048 0.001413 Ang= -0.39 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) = -0.766877090844E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001173323 0.001244173 0.000214046 2 6 0.000671017 -0.000907441 0.001115120 3 1 0.000132732 0.000040843 0.000025026 4 6 -0.000375860 0.000077568 -0.000537375 5 6 -0.000868315 -0.000655838 -0.000696017 6 6 0.000275146 0.000583643 -0.000262710 7 6 0.000494530 -0.000416412 0.000451102 8 1 -0.000003239 0.000160662 0.000245940 9 1 -0.000050714 -0.000044517 0.000126318 10 1 0.000015665 0.000054289 -0.000080553 11 8 0.000667429 -0.000477592 0.001819367 12 8 0.000858024 -0.000312562 -0.000385800 13 16 -0.005361191 0.000499874 0.001985948 14 6 0.002731935 -0.000538226 -0.001754472 15 1 0.000816684 0.000483723 -0.000946097 16 1 0.000149429 0.000029949 0.000212874 17 6 0.001431590 -0.000061773 -0.001590694 18 1 0.000064030 0.000147865 0.000396763 19 1 -0.000475569 0.000091772 -0.000338786 ------------------------------------------------------------------- Cartesian Forces: Max 0.005361191 RMS 0.001064172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013576191 RMS 0.002520315 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 DE= -3.79D-04 DEPred=-4.49D-04 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 3.0000D-01 4.9774D-01 Trust test= 8.45D-01 RLast= 1.66D-01 DXMaxT set to 3.00D-01 ITU= 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.01555 0.01597 0.01768 0.01958 Eigenvalues --- 0.01972 0.02076 0.02096 0.02133 0.02206 Eigenvalues --- 0.02922 0.04831 0.05258 0.06061 0.10482 Eigenvalues --- 0.11524 0.13110 0.15703 0.15993 0.15999 Eigenvalues --- 0.16000 0.16018 0.16700 0.19376 0.22000 Eigenvalues --- 0.22602 0.22975 0.24968 0.25448 0.28229 Eigenvalues --- 0.34161 0.34410 0.34768 0.34804 0.34888 Eigenvalues --- 0.34952 0.35063 0.35262 0.35701 0.37755 Eigenvalues --- 0.38568 0.39978 0.41407 0.41769 0.46740 Eigenvalues --- 0.47315 0.49264 0.75142 0.99877 1.21896 Eigenvalues --- 8.02030 RFO step: Lambda=-1.57653316D-04 EMin= 5.51138694D-03 Quartic linear search produced a step of -0.13956. Iteration 1 RMS(Cart)= 0.00676474 RMS(Int)= 0.00005091 Iteration 2 RMS(Cart)= 0.00006837 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66614 -0.00235 -0.00050 -0.00056 -0.00106 2.66508 R2 2.65054 -0.00034 -0.00012 0.00024 0.00011 2.65066 R3 2.80425 0.00216 -0.00004 0.00151 0.00147 2.80572 R4 2.64459 0.00020 -0.00054 0.00249 0.00195 2.64655 R5 2.83147 -0.00188 -0.00029 0.00120 0.00091 2.83239 R6 2.05641 -0.00001 0.00004 -0.00008 -0.00004 2.05636 R7 2.64080 -0.00006 0.00007 -0.00102 -0.00095 2.63985 R8 2.64146 -0.00019 0.00002 -0.00074 -0.00072 2.64074 R9 2.05832 0.00005 -0.00005 0.00020 0.00015 2.05848 R10 2.64226 0.00096 -0.00002 0.00052 0.00050 2.64276 R11 2.05678 -0.00002 -0.00001 0.00000 -0.00001 2.05677 R12 2.05845 -0.00004 0.00002 -0.00010 -0.00008 2.05837 R13 3.17049 -0.00129 -0.00005 -0.00070 -0.00076 3.16974 R14 2.71369 -0.00403 -0.00339 0.00551 0.00211 2.71580 R15 2.75431 0.00038 0.00006 0.00016 0.00023 2.75454 R16 2.08722 -0.00054 0.00002 0.00010 0.00013 2.08734 R17 2.08671 0.00003 -0.00022 0.00104 0.00081 2.08753 R18 2.09573 0.00042 -0.00028 0.00115 0.00087 2.09660 R19 2.09611 0.00034 -0.00017 0.00061 0.00044 2.09655 A1 2.08757 0.00019 0.00015 -0.00009 0.00005 2.08761 A2 2.07592 -0.00283 -0.00104 0.00129 0.00023 2.07614 A3 2.11957 0.00262 0.00091 -0.00140 -0.00051 2.11906 A4 2.09239 0.00140 0.00032 -0.00102 -0.00069 2.09170 A5 2.09187 -0.00636 -0.00167 0.00448 0.00281 2.09468 A6 2.09872 0.00497 0.00126 -0.00352 -0.00226 2.09646 A7 2.09639 0.00016 0.00013 -0.00095 -0.00083 2.09556 A8 2.09589 -0.00059 -0.00030 0.00097 0.00067 2.09656 A9 2.09088 0.00043 0.00017 -0.00001 0.00016 2.09104 A10 2.09721 -0.00118 -0.00026 0.00077 0.00051 2.09772 A11 2.09727 0.00047 0.00005 -0.00079 -0.00075 2.09652 A12 2.08867 0.00072 0.00021 0.00006 0.00026 2.08894 A13 2.09456 -0.00007 0.00008 -0.00048 -0.00040 2.09416 A14 2.09240 0.00012 0.00001 0.00047 0.00048 2.09288 A15 2.09619 -0.00005 -0.00008 0.00001 -0.00007 2.09612 A16 2.09865 0.00024 0.00002 -0.00016 -0.00013 2.09851 A17 2.09024 -0.00005 0.00003 0.00021 0.00024 2.09048 A18 2.09428 -0.00019 -0.00006 -0.00006 -0.00011 2.09417 A19 2.15422 -0.01358 -0.00061 -0.00024 -0.00086 2.15336 A20 1.95539 0.00108 -0.00011 0.00313 0.00302 1.95842 A21 1.94868 0.00092 -0.00024 0.00151 0.00126 1.94995 A22 1.96243 0.00047 -0.00025 0.00278 0.00254 1.96497 A23 1.85460 0.00001 -0.00006 0.00112 0.00105 1.85565 A24 2.00149 -0.00983 -0.00135 0.00103 -0.00032 2.00116 A25 1.93741 0.00197 0.00014 0.00373 0.00387 1.94129 A26 1.97233 0.00204 0.00103 -0.00371 -0.00269 1.96964 A27 1.84348 0.00049 -0.00035 -0.00206 -0.00240 1.84107 A28 1.79372 0.00613 0.00098 -0.00121 -0.00024 1.79348 A29 1.90560 -0.00053 -0.00049 0.00204 0.00155 1.90716 D1 -0.01133 -0.00103 0.00056 0.00633 0.00689 -0.00444 D2 3.10843 -0.00044 -0.00258 0.00306 0.00045 3.10888 D3 3.11316 -0.00252 0.00228 -0.00680 -0.00451 3.10865 D4 -0.05026 -0.00193 -0.00086 -0.01007 -0.01095 -0.06121 D5 3.13253 -0.00018 0.00088 -0.00671 -0.00583 3.12669 D6 -0.00148 0.00038 0.00085 -0.00735 -0.00651 -0.00799 D7 0.00848 0.00141 -0.00088 0.00673 0.00585 0.01433 D8 -3.12553 0.00197 -0.00091 0.00609 0.00518 -3.12035 D9 1.26547 -0.00033 -0.00186 -0.00075 -0.00261 1.26287 D10 -2.93497 0.00064 -0.00227 0.00365 0.00138 -2.93359 D11 -1.89355 -0.00188 -0.00010 -0.01411 -0.01422 -1.90776 D12 0.18920 -0.00090 -0.00052 -0.00971 -0.01023 0.17897 D13 0.01680 0.00098 -0.00168 -0.00116 -0.00284 0.01396 D14 -3.11588 0.00031 -0.00106 -0.00710 -0.00815 -3.12402 D15 -3.10288 0.00053 0.00155 0.00203 0.00355 -3.09933 D16 0.04763 -0.00014 0.00217 -0.00391 -0.00177 0.04587 D17 0.74440 -0.00526 0.00545 -0.01027 -0.00483 0.73957 D18 -1.34296 -0.00045 0.00674 -0.01109 -0.00436 -1.34732 D19 2.79253 -0.00274 0.00651 -0.01386 -0.00735 2.78518 D20 -2.41911 -0.00471 0.00227 -0.01353 -0.01126 -2.43037 D21 1.77672 0.00009 0.00356 -0.01435 -0.01079 1.76592 D22 -0.37098 -0.00220 0.00334 -0.01712 -0.01379 -0.38476 D23 0.00890 0.00031 -0.00115 0.00322 0.00207 0.01097 D24 -3.13868 -0.00015 -0.00032 0.00197 0.00165 -3.13703 D25 -3.12513 0.00086 -0.00118 0.00258 0.00140 -3.12373 D26 0.01047 0.00040 -0.00034 0.00133 0.00099 0.01146 D27 -0.00943 -0.00028 0.00139 -0.00302 -0.00163 -0.01106 D28 -3.14140 -0.00042 0.00086 -0.00417 -0.00331 3.13848 D29 3.12329 0.00039 0.00077 0.00289 0.00365 3.12694 D30 -0.00868 0.00025 0.00024 0.00174 0.00198 -0.00670 D31 -0.00347 -0.00036 0.00003 0.00200 0.00204 -0.00144 D32 -3.13906 0.00011 -0.00081 0.00325 0.00245 -3.13661 D33 3.12848 -0.00021 0.00056 0.00315 0.00371 3.13219 D34 -0.00711 0.00025 -0.00028 0.00441 0.00413 -0.00298 D35 1.53430 0.00212 0.00827 -0.00413 0.00414 1.53844 D36 -0.38866 0.00106 -0.00850 0.02485 0.01635 -0.37231 D37 1.75032 -0.00225 -0.00941 0.02872 0.01931 1.76963 D38 -2.53606 -0.00014 -0.00968 0.02970 0.02003 -2.51603 Item Value Threshold Converged? Maximum Force 0.013576 0.000450 NO RMS Force 0.002520 0.000300 NO Maximum Displacement 0.031722 0.001800 NO RMS Displacement 0.006787 0.001200 NO Predicted change in Energy=-8.734567D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472639 -0.441174 0.657735 2 6 0 -0.683405 0.842313 0.112587 3 1 0 -1.319181 -2.409328 0.959046 4 6 0 -1.479279 -1.412383 0.553328 5 6 0 -1.891395 1.135836 -0.532384 6 6 0 -2.893718 0.166269 -0.622247 7 6 0 -2.686656 -1.105552 -0.078777 8 1 0 -2.052558 2.120516 -0.969426 9 1 0 -3.831898 0.400176 -1.121955 10 1 0 -3.466133 -1.862760 -0.152908 11 8 0 1.713688 1.440576 0.040071 12 8 0 2.008456 -0.890661 -1.084653 13 16 0 2.171635 -0.167769 0.170542 14 6 0 0.831334 -0.744110 1.299831 15 1 0 0.936698 -0.231998 2.272828 16 1 0 0.965211 -1.822155 1.500323 17 6 0 0.369077 1.899810 0.255712 18 1 0 0.364841 2.335276 1.276143 19 1 0 0.265725 2.714333 -0.490440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410300 0.000000 3 H 2.163574 3.419630 0.000000 4 C 1.402667 2.431321 1.088180 0.000000 5 C 2.432326 1.400494 3.888441 2.800363 0.000000 6 C 2.805167 2.425386 3.407837 2.423790 1.397421 7 C 2.426050 2.800680 2.155665 1.396946 2.421161 8 H 3.421411 2.163131 4.977582 3.889576 1.089300 9 H 3.893557 3.410657 4.305534 3.409803 2.157392 10 H 3.411606 3.889920 2.478826 2.156199 3.408134 11 O 2.950002 2.471686 4.986438 4.312522 3.662949 12 O 3.064928 3.417996 4.190015 3.888376 4.429506 13 S 2.702645 3.029006 4.222810 3.876179 4.324546 14 C 1.484723 2.494137 2.741132 2.518490 3.782124 15 H 2.153720 2.906118 3.399379 3.191698 4.211685 16 H 2.164365 3.426825 2.419959 2.653346 4.587134 17 C 2.519983 1.498834 4.681192 3.804684 2.512864 18 H 2.965210 2.163706 5.044575 4.238890 3.130499 19 H 3.438126 2.183792 5.555613 4.600465 2.673308 6 7 8 9 10 6 C 0.000000 7 C 1.398486 0.000000 8 H 2.155728 3.406295 0.000000 9 H 1.088395 2.160328 2.479694 0.000000 10 H 2.159837 1.089240 4.304809 2.488717 0.000000 11 O 4.826045 5.085265 3.958032 5.760751 6.146528 12 O 5.036092 4.806458 5.056906 5.981420 5.637752 13 S 5.137888 4.954249 4.937568 6.167294 5.895934 14 C 4.289427 3.795715 4.655367 5.377748 4.672264 15 H 4.817900 4.407021 4.998218 5.887589 5.284742 16 H 4.832232 4.042673 5.545380 5.901470 4.729866 17 C 3.797605 4.299021 2.722864 4.668517 5.388203 18 H 4.350480 4.794448 3.306437 5.206544 5.860209 19 H 4.061044 4.845363 2.440590 4.748120 5.915274 11 12 13 14 15 11 O 0.000000 12 O 2.605102 0.000000 13 S 1.677352 1.457640 0.000000 14 C 2.671777 2.663241 1.844957 0.000000 15 H 2.895932 3.585412 2.439016 1.104574 0.000000 16 H 3.652118 2.939071 2.441468 1.104672 1.768099 17 C 1.437142 3.502980 2.744331 2.879962 2.989241 18 H 2.036603 4.322210 3.279038 3.114610 2.812703 19 H 2.000125 4.047985 3.517940 3.935202 4.094719 16 17 18 19 16 H 0.000000 17 C 3.969566 0.000000 18 H 4.206534 1.109472 0.000000 19 H 5.003213 1.109446 1.809509 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.509060 -0.554413 0.514966 2 6 0 -0.651631 0.814668 0.207986 3 1 0 -1.485590 -2.484888 0.541623 4 6 0 -1.591712 -1.424739 0.320356 5 6 0 -1.868656 1.293581 -0.292887 6 6 0 -2.946045 0.422089 -0.473220 7 6 0 -2.806362 -0.934994 -0.165683 8 1 0 -1.978587 2.347122 -0.546935 9 1 0 -3.890716 0.799670 -0.860043 10 1 0 -3.644707 -1.615148 -0.310636 11 8 0 1.776174 1.257067 0.069148 12 8 0 1.825552 -0.860776 -1.447051 13 16 0 2.115905 -0.376450 -0.103236 14 6 0 0.802615 -1.048417 1.004733 15 1 0 1.002949 -0.719019 2.039840 16 1 0 0.864571 -2.151323 1.012450 17 6 0 0.485513 1.760140 0.451888 18 1 0 0.573600 2.013285 1.528497 19 1 0 0.402227 2.695676 -0.138626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9537283 0.7900782 0.6598051 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3823732706 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000521 0.000552 -0.000237 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) = -0.768050468211E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136711 0.000691640 -0.000454892 2 6 -0.000020869 -0.000065156 0.001612378 3 1 0.000089871 -0.000008648 0.000102728 4 6 -0.000310109 -0.000094938 -0.000202385 5 6 -0.000452095 -0.000522807 -0.000141089 6 6 0.000316383 0.000554603 -0.000204434 7 6 0.000330817 -0.000368414 0.000300037 8 1 0.000084207 0.000047137 0.000069761 9 1 -0.000013473 -0.000067023 0.000034146 10 1 -0.000025951 0.000039874 -0.000067747 11 8 -0.000449471 -0.000436548 0.001907550 12 8 -0.000038979 -0.000134855 0.000202869 13 16 -0.002099313 0.000628220 0.000488007 14 6 0.001258249 -0.000412453 -0.001278932 15 1 0.000189218 0.000246659 -0.000284405 16 1 -0.000055306 0.000266438 0.000037996 17 6 0.001953868 -0.000405489 -0.002051660 18 1 -0.000151497 -0.000126064 0.000051557 19 1 -0.000468841 0.000167823 -0.000121485 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099313 RMS 0.000676058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006601918 RMS 0.001267822 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 16 DE= -1.17D-04 DEPred=-8.73D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-02 DXNew= 5.0454D-01 1.4949D-01 Trust test= 1.34D+00 RLast= 4.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00356 0.01406 0.01566 0.01850 0.01956 Eigenvalues --- 0.01969 0.02088 0.02101 0.02132 0.02212 Eigenvalues --- 0.02952 0.04979 0.05807 0.06398 0.10798 Eigenvalues --- 0.11312 0.11955 0.15579 0.15998 0.15999 Eigenvalues --- 0.16000 0.16152 0.16799 0.19683 0.22001 Eigenvalues --- 0.22620 0.22898 0.25060 0.25776 0.28139 Eigenvalues --- 0.34160 0.34398 0.34803 0.34855 0.34898 Eigenvalues --- 0.34965 0.35063 0.35423 0.35717 0.37592 Eigenvalues --- 0.39251 0.41125 0.41250 0.41681 0.47241 Eigenvalues --- 0.48074 0.49310 0.75237 0.99303 1.19465 Eigenvalues --- 6.50429 RFO step: Lambda=-1.26411879D-04 EMin= 3.55587747D-03 Quartic linear search produced a step of 0.51209. Iteration 1 RMS(Cart)= 0.01674254 RMS(Int)= 0.00032509 Iteration 2 RMS(Cart)= 0.00098208 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66508 -0.00145 -0.00054 -0.00213 -0.00267 2.66241 R2 2.65066 -0.00006 0.00006 0.00019 0.00025 2.65091 R3 2.80572 0.00054 0.00075 0.00058 0.00133 2.80705 R4 2.64655 -0.00014 0.00100 0.00123 0.00223 2.64878 R5 2.83239 -0.00105 0.00047 0.00107 0.00154 2.83392 R6 2.05636 0.00006 -0.00002 0.00019 0.00016 2.05653 R7 2.63985 -0.00013 -0.00049 -0.00081 -0.00130 2.63855 R8 2.64074 -0.00025 -0.00037 -0.00083 -0.00120 2.63954 R9 2.05848 0.00000 0.00008 0.00009 0.00016 2.05864 R10 2.64276 0.00061 0.00025 0.00062 0.00087 2.64362 R11 2.05677 -0.00002 -0.00001 -0.00003 -0.00003 2.05674 R12 2.05837 0.00000 -0.00004 -0.00007 -0.00011 2.05825 R13 3.16974 -0.00100 -0.00039 0.00240 0.00201 3.17175 R14 2.71580 -0.00283 0.00108 -0.00157 -0.00049 2.71532 R15 2.75454 -0.00010 0.00012 0.00066 0.00077 2.75531 R16 2.08734 -0.00012 0.00006 0.00055 0.00062 2.08796 R17 2.08753 -0.00026 0.00042 0.00067 0.00109 2.08862 R18 2.09660 0.00000 0.00045 0.00027 0.00071 2.09731 R19 2.09655 0.00025 0.00023 0.00172 0.00194 2.09849 A1 2.08761 0.00031 0.00002 0.00116 0.00117 2.08879 A2 2.07614 -0.00145 0.00012 0.00145 0.00155 2.07769 A3 2.11906 0.00112 -0.00026 -0.00265 -0.00293 2.11614 A4 2.09170 0.00058 -0.00035 -0.00147 -0.00183 2.08987 A5 2.09468 -0.00295 0.00144 0.00680 0.00823 2.10292 A6 2.09646 0.00239 -0.00116 -0.00526 -0.00642 2.09003 A7 2.09556 0.00010 -0.00042 -0.00054 -0.00096 2.09460 A8 2.09656 -0.00043 0.00034 0.00021 0.00056 2.09711 A9 2.09104 0.00032 0.00008 0.00032 0.00040 2.09144 A10 2.09772 -0.00050 0.00026 0.00095 0.00121 2.09892 A11 2.09652 0.00014 -0.00038 -0.00101 -0.00140 2.09513 A12 2.08894 0.00037 0.00014 0.00006 0.00020 2.08914 A13 2.09416 0.00002 -0.00020 -0.00016 -0.00037 2.09379 A14 2.09288 0.00007 0.00025 0.00024 0.00049 2.09337 A15 2.09612 -0.00008 -0.00004 -0.00007 -0.00010 2.09602 A16 2.09851 0.00002 -0.00007 -0.00068 -0.00075 2.09776 A17 2.09048 0.00007 0.00012 0.00049 0.00061 2.09109 A18 2.09417 -0.00009 -0.00006 0.00019 0.00013 2.09430 A19 2.15336 -0.00660 -0.00044 0.00163 0.00119 2.15455 A20 1.95842 0.00052 0.00155 -0.00173 -0.00019 1.95823 A21 1.94995 0.00013 0.00065 -0.00299 -0.00234 1.94760 A22 1.96497 0.00007 0.00130 -0.00168 -0.00038 1.96459 A23 1.85565 0.00008 0.00054 -0.00012 0.00042 1.85607 A24 2.00116 -0.00477 -0.00017 0.00740 0.00724 2.00841 A25 1.94129 0.00081 0.00198 -0.00295 -0.00096 1.94032 A26 1.96964 0.00080 -0.00138 -0.00489 -0.00628 1.96337 A27 1.84107 0.00019 -0.00123 -0.00342 -0.00465 1.83643 A28 1.79348 0.00336 -0.00012 0.00319 0.00307 1.79655 A29 1.90716 -0.00022 0.00080 0.00111 0.00190 1.90906 D1 -0.00444 -0.00061 0.00353 -0.00058 0.00295 -0.00149 D2 3.10888 -0.00007 0.00023 0.00215 0.00237 3.11126 D3 3.10865 -0.00129 -0.00231 -0.00196 -0.00428 3.10437 D4 -0.06121 -0.00075 -0.00561 0.00077 -0.00485 -0.06607 D5 3.12669 -0.00002 -0.00299 -0.00125 -0.00423 3.12246 D6 -0.00799 0.00027 -0.00333 0.00039 -0.00295 -0.01094 D7 0.01433 0.00072 0.00300 0.00009 0.00308 0.01741 D8 -3.12035 0.00101 0.00265 0.00173 0.00436 -3.11599 D9 1.26287 -0.00001 -0.00134 0.00154 0.00020 1.26306 D10 -2.93359 0.00024 0.00071 -0.00188 -0.00118 -2.93476 D11 -1.90776 -0.00071 -0.00728 0.00020 -0.00708 -1.91484 D12 0.17897 -0.00047 -0.00524 -0.00322 -0.00845 0.17052 D13 0.01396 0.00053 -0.00145 0.00007 -0.00139 0.01258 D14 -3.12402 0.00029 -0.00417 0.00042 -0.00374 -3.12777 D15 -3.09933 0.00009 0.00182 -0.00286 -0.00105 -3.10038 D16 0.04587 -0.00016 -0.00090 -0.00250 -0.00341 0.04246 D17 0.73957 -0.00302 -0.00247 -0.03426 -0.03673 0.70284 D18 -1.34732 -0.00050 -0.00223 -0.03281 -0.03504 -1.38236 D19 2.78518 -0.00142 -0.00376 -0.02841 -0.03219 2.75299 D20 -2.43037 -0.00252 -0.00577 -0.03146 -0.03723 -2.46760 D21 1.76592 0.00000 -0.00553 -0.03002 -0.03554 1.73038 D22 -0.38476 -0.00091 -0.00706 -0.02562 -0.03269 -0.41745 D23 0.01097 0.00014 0.00106 0.00033 0.00139 0.01235 D24 -3.13703 -0.00012 0.00085 -0.00095 -0.00010 -3.13713 D25 -3.12373 0.00043 0.00072 0.00196 0.00267 -3.12106 D26 0.01146 0.00018 0.00051 0.00068 0.00118 0.01264 D27 -0.01106 -0.00012 -0.00084 0.00065 -0.00019 -0.01125 D28 3.13848 -0.00017 -0.00169 -0.00163 -0.00333 3.13516 D29 3.12694 0.00013 0.00187 0.00029 0.00216 3.12910 D30 -0.00670 0.00007 0.00101 -0.00199 -0.00098 -0.00768 D31 -0.00144 -0.00022 0.00104 -0.00085 0.00019 -0.00125 D32 -3.13661 0.00004 0.00125 0.00043 0.00168 -3.13493 D33 3.13219 -0.00016 0.00190 0.00143 0.00333 3.13553 D34 -0.00298 0.00009 0.00211 0.00271 0.00482 0.00184 D35 1.53844 -0.00031 0.00212 -0.05223 -0.05011 1.48833 D36 -0.37231 0.00034 0.00837 0.06113 0.06951 -0.30280 D37 1.76963 -0.00148 0.00989 0.05954 0.06943 1.83906 D38 -2.51603 -0.00028 0.01026 0.06078 0.07102 -2.44501 Item Value Threshold Converged? Maximum Force 0.006602 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.078848 0.001800 NO RMS Displacement 0.016890 0.001200 NO Predicted change in Energy=-7.719345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473259 -0.444245 0.659938 2 6 0 -0.679463 0.838363 0.114633 3 1 0 -1.320970 -2.411932 0.958151 4 6 0 -1.481356 -1.414040 0.554648 5 6 0 -1.888709 1.133829 -0.529663 6 6 0 -2.893104 0.167288 -0.619076 7 6 0 -2.688297 -1.105554 -0.075959 8 1 0 -2.048327 2.119887 -0.964378 9 1 0 -3.832377 0.404219 -1.115256 10 1 0 -3.468786 -1.861555 -0.150885 11 8 0 1.722606 1.445732 0.081796 12 8 0 2.005987 -0.861652 -1.096269 13 16 0 2.174152 -0.168103 0.175194 14 6 0 0.831943 -0.755641 1.297099 15 1 0 0.942446 -0.242475 2.269340 16 1 0 0.958576 -1.834910 1.498884 17 6 0 0.370180 1.900752 0.250730 18 1 0 0.342618 2.364703 1.258576 19 1 0 0.275941 2.692549 -0.522144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408887 0.000000 3 H 2.163177 3.418694 0.000000 4 C 1.402800 2.431042 1.088267 0.000000 5 C 2.430838 1.401676 3.886945 2.798805 0.000000 6 C 2.804550 2.426701 3.407584 2.423068 1.396784 7 C 2.425957 2.801884 2.155363 1.396258 2.420749 8 H 3.419652 2.163414 4.976198 3.888128 1.089387 9 H 3.892927 3.412034 4.305449 3.409098 2.157103 10 H 3.411654 3.891064 2.479111 2.155905 3.407703 11 O 2.954333 2.477884 4.991284 4.320562 3.675971 12 O 3.066783 3.401172 4.206263 3.897720 4.412669 13 S 2.705553 3.026509 4.226543 3.880603 4.324198 14 C 1.485427 2.494679 2.737374 2.517156 3.782738 15 H 2.152930 2.905436 3.398354 3.191794 4.212371 16 H 2.165163 3.427202 2.412814 2.649902 4.586442 17 C 2.525442 1.499648 4.686116 3.808990 2.509934 18 H 2.985668 2.164018 5.066954 4.254562 3.113145 19 H 3.434836 2.180891 5.549515 4.594741 2.667465 6 7 8 9 10 6 C 0.000000 7 C 1.398945 0.000000 8 H 2.155348 3.406218 0.000000 9 H 1.088377 2.160665 2.479741 0.000000 10 H 2.160281 1.089180 4.304805 2.489164 0.000000 11 O 4.840497 5.098040 3.971007 5.777154 6.159775 12 O 5.028670 4.810075 5.034326 5.974051 5.645059 13 S 5.140081 4.958356 4.935874 6.170186 5.900580 14 C 4.289464 3.794709 4.656060 5.377789 4.670757 15 H 4.818952 4.407679 4.998241 5.888348 5.285629 16 H 4.830113 4.038784 5.545228 5.899208 4.724826 17 C 3.796114 4.301033 2.715453 4.665514 5.390168 18 H 4.338676 4.796886 3.273848 5.187404 5.862989 19 H 4.053292 4.838530 2.434283 4.739885 5.907678 11 12 13 14 15 11 O 0.000000 12 O 2.606178 0.000000 13 S 1.678416 1.458049 0.000000 14 C 2.667636 2.667926 1.845371 0.000000 15 H 2.871243 3.583549 2.430654 1.104900 0.000000 16 H 3.654380 2.962959 2.451128 1.105249 1.769100 17 C 1.436884 3.481544 2.745939 2.892151 2.999283 18 H 2.033147 4.326830 3.308072 3.158714 2.859862 19 H 2.003032 3.994374 3.503257 3.938121 4.104994 16 17 18 19 16 H 0.000000 17 C 3.982371 0.000000 18 H 4.251342 1.109849 0.000000 19 H 5.004841 1.110476 1.811875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512272 -0.557736 0.512931 2 6 0 -0.646754 0.811015 0.207324 3 1 0 -1.495753 -2.484286 0.535442 4 6 0 -1.599126 -1.422969 0.318076 5 6 0 -1.864080 1.296053 -0.290222 6 6 0 -2.946061 0.431012 -0.469182 7 6 0 -2.812316 -0.927669 -0.163985 8 1 0 -1.969459 2.351093 -0.540319 9 1 0 -3.890766 0.814321 -0.850197 10 1 0 -3.653808 -1.603767 -0.309234 11 8 0 1.790156 1.248185 0.106044 12 8 0 1.818753 -0.834326 -1.460639 13 16 0 2.115871 -0.384630 -0.105869 14 6 0 0.798846 -1.063790 0.993942 15 1 0 1.006672 -0.735543 2.028285 16 1 0 0.850334 -2.167811 1.001699 17 6 0 0.490648 1.759030 0.445086 18 1 0 0.559232 2.042256 1.515994 19 1 0 0.415024 2.677262 -0.174824 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9561035 0.7887973 0.6594868 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3360795380 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003110 -0.000064 0.001260 Ang= -0.38 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) = -0.769094814249E-01 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001322971 0.000077869 -0.000642037 2 6 -0.000387919 0.000752074 0.001183469 3 1 0.000009547 0.000007950 0.000170373 4 6 -0.000416381 -0.000408926 -0.000078623 5 6 -0.000176891 -0.000313317 0.000143555 6 6 0.000174476 0.000503349 0.000068847 7 6 0.000172917 -0.000287325 0.000074780 8 1 0.000070889 -0.000022788 -0.000037069 9 1 0.000035395 -0.000112904 -0.000089591 10 1 -0.000064549 0.000058802 -0.000042360 11 8 -0.000612789 -0.001276758 0.001802174 12 8 -0.000065690 -0.000022244 0.000618678 13 16 -0.002676776 0.000537118 0.000300308 14 6 0.001049448 0.000205309 -0.001083901 15 1 -0.000028855 -0.000003191 0.000084983 16 1 0.000334037 0.000891005 -0.000493833 17 6 0.001592814 -0.000447500 -0.002148364 18 1 -0.000095432 -0.000189949 -0.000103221 19 1 -0.000237213 0.000051426 0.000271832 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676776 RMS 0.000718895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008543949 RMS 0.001882391 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 15 16 17 DE= -1.04D-04 DEPred=-7.72D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 5.0454D-01 4.7587D-01 Trust test= 1.35D+00 RLast= 1.59D-01 DXMaxT set to 4.76D-01 ITU= 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.01334 0.01567 0.01847 0.01956 Eigenvalues --- 0.01977 0.02089 0.02101 0.02133 0.02224 Eigenvalues --- 0.02940 0.05079 0.05796 0.06291 0.10748 Eigenvalues --- 0.11109 0.11743 0.15597 0.15999 0.16000 Eigenvalues --- 0.16004 0.16183 0.16745 0.20266 0.22001 Eigenvalues --- 0.22623 0.22871 0.24994 0.25890 0.28554 Eigenvalues --- 0.34233 0.34498 0.34803 0.34881 0.34943 Eigenvalues --- 0.35040 0.35064 0.35637 0.35676 0.37952 Eigenvalues --- 0.39306 0.41092 0.41552 0.42722 0.47247 Eigenvalues --- 0.48747 0.51118 0.76432 0.98793 1.18540 Eigenvalues --- 6.60276 RFO step: Lambda=-8.58332428D-05 EMin= 2.64899099D-03 Quartic linear search produced a step of 0.41946. Iteration 1 RMS(Cart)= 0.01158607 RMS(Int)= 0.00016538 Iteration 2 RMS(Cart)= 0.00056167 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66241 -0.00179 -0.00112 0.00032 -0.00079 2.66162 R2 2.65091 0.00024 0.00011 0.00160 0.00171 2.65261 R3 2.80705 0.00032 0.00056 0.00062 0.00118 2.80823 R4 2.64878 -0.00058 0.00094 0.00113 0.00207 2.65085 R5 2.83392 -0.00235 0.00065 0.00029 0.00093 2.83486 R6 2.05653 0.00006 0.00007 0.00015 0.00022 2.05674 R7 2.63855 0.00031 -0.00055 -0.00081 -0.00136 2.63719 R8 2.63954 -0.00001 -0.00050 -0.00104 -0.00155 2.63799 R9 2.05864 -0.00002 0.00007 0.00002 0.00009 2.05874 R10 2.64362 0.00087 0.00036 0.00105 0.00142 2.64504 R11 2.05674 -0.00001 -0.00001 -0.00004 -0.00005 2.05668 R12 2.05825 0.00001 -0.00005 -0.00003 -0.00008 2.05817 R13 3.17175 -0.00118 0.00084 -0.00227 -0.00143 3.17032 R14 2.71532 -0.00324 -0.00020 -0.00014 -0.00035 2.71497 R15 2.75531 -0.00052 0.00032 0.00004 0.00036 2.75568 R16 2.08796 0.00007 0.00026 0.00055 0.00080 2.08876 R17 2.08862 -0.00092 0.00046 -0.00104 -0.00058 2.08803 R18 2.09731 -0.00017 0.00030 -0.00006 0.00024 2.09755 R19 2.09849 -0.00013 0.00082 -0.00022 0.00060 2.09909 A1 2.08879 0.00021 0.00049 0.00045 0.00094 2.08973 A2 2.07769 -0.00284 0.00065 0.00044 0.00108 2.07877 A3 2.11614 0.00261 -0.00123 -0.00089 -0.00212 2.11401 A4 2.08987 0.00136 -0.00077 -0.00085 -0.00161 2.08826 A5 2.10292 -0.00583 0.00345 0.00198 0.00543 2.10835 A6 2.09003 0.00449 -0.00269 -0.00101 -0.00371 2.08633 A7 2.09460 0.00035 -0.00040 -0.00048 -0.00089 2.09371 A8 2.09711 -0.00083 0.00023 -0.00026 -0.00003 2.09708 A9 2.09144 0.00048 0.00017 0.00075 0.00092 2.09237 A10 2.09892 -0.00101 0.00051 0.00039 0.00090 2.09982 A11 2.09513 0.00046 -0.00059 -0.00078 -0.00137 2.09376 A12 2.08914 0.00056 0.00008 0.00039 0.00047 2.08961 A13 2.09379 0.00012 -0.00015 0.00037 0.00021 2.09400 A14 2.09337 0.00002 0.00020 0.00049 0.00069 2.09406 A15 2.09602 -0.00014 -0.00004 -0.00086 -0.00090 2.09511 A16 2.09776 0.00016 -0.00031 -0.00008 -0.00040 2.09736 A17 2.09109 0.00002 0.00026 0.00079 0.00104 2.09214 A18 2.09430 -0.00018 0.00006 -0.00070 -0.00065 2.09365 A19 2.15455 -0.00854 0.00050 0.00038 0.00088 2.15543 A20 1.95823 0.00070 -0.00008 0.00403 0.00395 1.96218 A21 1.94760 -0.00002 -0.00098 0.00100 0.00002 1.94762 A22 1.96459 0.00057 -0.00016 0.00275 0.00259 1.96717 A23 1.85607 0.00001 0.00018 0.00086 0.00103 1.85710 A24 2.00841 -0.00829 0.00304 0.00065 0.00369 2.01209 A25 1.94032 0.00169 -0.00040 -0.00041 -0.00082 1.93951 A26 1.96337 0.00177 -0.00263 -0.00037 -0.00301 1.96036 A27 1.83643 0.00104 -0.00195 -0.00286 -0.00481 1.83162 A28 1.79655 0.00457 0.00129 0.00293 0.00423 1.80078 A29 1.90906 -0.00056 0.00080 0.00012 0.00091 1.90997 D1 -0.00149 -0.00058 0.00124 -0.00082 0.00041 -0.00107 D2 3.11126 0.00030 0.00100 0.00435 0.00536 3.11661 D3 3.10437 -0.00117 -0.00180 -0.00094 -0.00274 3.10163 D4 -0.06607 -0.00029 -0.00204 0.00423 0.00220 -0.06387 D5 3.12246 0.00002 -0.00178 0.00223 0.00046 3.12292 D6 -0.01094 0.00022 -0.00124 0.00126 0.00003 -0.01091 D7 0.01741 0.00073 0.00129 0.00232 0.00361 0.02102 D8 -3.11599 0.00094 0.00183 0.00135 0.00318 -3.11281 D9 1.26306 0.00038 0.00008 -0.00126 -0.00118 1.26188 D10 -2.93476 0.00078 -0.00049 0.00244 0.00194 -2.93282 D11 -1.91484 -0.00027 -0.00297 -0.00135 -0.00432 -1.91916 D12 0.17052 0.00013 -0.00354 0.00235 -0.00119 0.16933 D13 0.01258 0.00056 -0.00058 0.00025 -0.00034 0.01224 D14 -3.12777 0.00042 -0.00157 0.00104 -0.00053 -3.12830 D15 -3.10038 -0.00014 -0.00044 -0.00494 -0.00537 -3.10575 D16 0.04246 -0.00028 -0.00143 -0.00414 -0.00556 0.03689 D17 0.70284 -0.00358 -0.01541 -0.01677 -0.03218 0.67067 D18 -1.38236 -0.00035 -0.01470 -0.01316 -0.02786 -1.41022 D19 2.75299 -0.00217 -0.01350 -0.01274 -0.02625 2.72675 D20 -2.46760 -0.00276 -0.01562 -0.01160 -0.02721 -2.49481 D21 1.73038 0.00048 -0.01491 -0.00799 -0.02289 1.70749 D22 -0.41745 -0.00134 -0.01371 -0.00756 -0.02128 -0.43873 D23 0.01235 0.00016 0.00058 -0.00112 -0.00054 0.01181 D24 -3.13713 -0.00008 -0.00004 -0.00124 -0.00129 -3.13842 D25 -3.12106 0.00036 0.00112 -0.00209 -0.00097 -3.12203 D26 0.01264 0.00013 0.00050 -0.00220 -0.00171 0.01093 D27 -0.01125 -0.00017 -0.00008 -0.00010 -0.00018 -0.01143 D28 3.13516 -0.00010 -0.00140 0.00190 0.00051 3.13566 D29 3.12910 -0.00003 0.00091 -0.00090 0.00001 3.12911 D30 -0.00768 0.00005 -0.00041 0.00111 0.00070 -0.00698 D31 -0.00125 -0.00018 0.00008 0.00053 0.00061 -0.00063 D32 -3.13493 0.00006 0.00071 0.00065 0.00135 -3.13358 D33 3.13553 -0.00026 0.00140 -0.00147 -0.00007 3.13545 D34 0.00184 -0.00002 0.00202 -0.00136 0.00066 0.00251 D35 1.48833 -0.00058 -0.02102 -0.01798 -0.03899 1.44934 D36 -0.30280 0.00021 0.02916 0.02375 0.05292 -0.24989 D37 1.83906 -0.00206 0.02912 0.02153 0.05066 1.88972 D38 -2.44501 -0.00045 0.02979 0.02177 0.05154 -2.39346 Item Value Threshold Converged? Maximum Force 0.008544 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.057305 0.001800 NO RMS Displacement 0.011574 0.001200 NO Predicted change in Energy=-5.753408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473377 -0.445546 0.661521 2 6 0 -0.677926 0.837747 0.118292 3 1 0 -1.321479 -2.413750 0.957827 4 6 0 -1.482309 -1.415620 0.554783 5 6 0 -1.888423 1.133761 -0.525789 6 6 0 -2.892627 0.168336 -0.616597 7 6 0 -2.688409 -1.106245 -0.075411 8 1 0 -2.047251 2.120790 -0.958705 9 1 0 -3.831858 0.405556 -1.112658 10 1 0 -3.469236 -1.861563 -0.153030 11 8 0 1.727157 1.446969 0.112120 12 8 0 1.998499 -0.846908 -1.101131 13 16 0 2.171969 -0.169289 0.178403 14 6 0 0.832664 -0.762205 1.295818 15 1 0 0.947355 -0.249708 2.268411 16 1 0 0.959612 -1.841605 1.494997 17 6 0 0.371181 1.902332 0.246589 18 1 0 0.329555 2.386827 1.244375 19 1 0 0.284705 2.677336 -0.544455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408466 0.000000 3 H 2.163540 3.419241 0.000000 4 C 1.403703 2.432122 1.088381 0.000000 5 C 2.430281 1.402771 3.886821 2.798555 0.000000 6 C 2.804141 2.427565 3.408003 2.422817 1.395964 7 C 2.426100 2.803332 2.155376 1.395541 2.420836 8 H 3.418815 2.163603 4.976133 3.887931 1.089436 9 H 3.892490 3.413109 4.305508 3.408434 2.156765 10 H 3.412296 3.892467 2.480277 2.155862 3.407327 11 O 2.953947 2.481051 4.991448 4.323313 3.684758 12 O 3.062386 3.389441 4.209104 3.896346 4.400254 13 S 2.703253 3.023183 4.224842 3.879272 4.322107 14 C 1.486051 2.495655 2.735356 2.516979 3.783814 15 H 2.153817 2.906391 3.398281 3.193609 4.214638 16 H 2.167284 3.428669 2.412318 2.651122 4.587775 17 C 2.529422 1.500143 4.690365 3.813033 2.508601 18 H 3.001125 2.163962 5.084640 4.268137 3.102109 19 H 3.432412 2.179445 5.545795 4.591618 2.665607 6 7 8 9 10 6 C 0.000000 7 C 1.399694 0.000000 8 H 2.154942 3.406619 0.000000 9 H 1.088350 2.160764 2.480030 0.000000 10 H 2.160523 1.089137 4.304682 2.488415 0.000000 11 O 4.848539 5.104047 3.980811 5.786818 6.165970 12 O 5.018826 4.804838 5.019524 5.963377 5.641325 13 S 5.137718 4.956368 4.933488 6.167919 5.898884 14 C 4.289642 3.794283 4.657086 5.377935 4.670555 15 H 4.821150 4.409754 5.000121 5.890829 5.288451 16 H 4.830987 4.039182 5.546391 5.899812 4.725578 17 C 3.795297 4.303059 2.710954 4.664057 5.392161 18 H 4.332133 4.801197 3.251699 5.176717 5.867910 19 H 4.049164 4.834759 2.432975 4.736025 5.903125 11 12 13 14 15 11 O 0.000000 12 O 2.609115 0.000000 13 S 1.677660 1.458241 0.000000 14 C 2.661147 2.666779 1.842255 0.000000 15 H 2.852436 3.579855 2.423692 1.105325 0.000000 16 H 3.649135 2.967926 2.449463 1.104940 1.769874 17 C 1.436700 3.467396 2.745743 2.900621 3.008491 18 H 2.029439 4.329413 3.326337 3.189383 2.895107 19 H 2.006380 3.958191 3.491069 3.939201 4.113260 16 17 18 19 16 H 0.000000 17 C 3.990218 0.000000 18 H 4.282455 1.109975 0.000000 19 H 5.003568 1.110792 1.812821 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512173 -0.558360 0.512362 2 6 0 -0.643397 0.810584 0.208143 3 1 0 -1.498837 -2.483680 0.535646 4 6 0 -1.601464 -1.422170 0.318300 5 6 0 -1.861995 1.297590 -0.287450 6 6 0 -2.945250 0.435267 -0.465414 7 6 0 -2.813768 -0.924743 -0.161721 8 1 0 -1.965319 2.353210 -0.536171 9 1 0 -3.889931 0.819911 -0.845063 10 1 0 -3.656859 -1.598602 -0.307769 11 8 0 1.798702 1.241312 0.129173 12 8 0 1.809036 -0.822023 -1.467707 13 16 0 2.113310 -0.389313 -0.108793 14 6 0 0.799210 -1.070670 0.987926 15 1 0 1.013205 -0.743083 2.021675 16 1 0 0.849324 -2.174458 0.993686 17 6 0 0.494862 1.760707 0.436312 18 1 0 0.552561 2.067412 1.501511 19 1 0 0.424834 2.664750 -0.205297 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9569747 0.7891889 0.6599303 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3654988557 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001247 -0.000384 0.000726 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769928855660E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001555876 -0.000255911 -0.000537619 2 6 -0.000589179 0.000534155 0.000719829 3 1 -0.000011751 0.000059064 0.000109800 4 6 -0.000023477 -0.000080760 0.000133782 5 6 0.000326368 -0.000107826 0.000438394 6 6 0.000044256 0.000076326 0.000161699 7 6 0.000018635 0.000014495 -0.000109771 8 1 0.000029987 -0.000045767 -0.000065837 9 1 0.000019077 -0.000076534 -0.000095818 10 1 -0.000061632 0.000045258 -0.000000803 11 8 -0.000758321 -0.001319448 0.001374620 12 8 -0.000104862 0.000110765 0.000586676 13 16 -0.001648741 0.000625184 -0.000250875 14 6 0.000415970 0.000554804 -0.000690457 15 1 -0.000342322 -0.000198041 0.000270104 16 1 0.000116635 0.000803197 -0.000500997 17 6 0.001215631 -0.000586612 -0.001834421 18 1 -0.000140128 -0.000107400 -0.000104458 19 1 -0.000062022 -0.000044950 0.000396152 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834421 RMS 0.000586181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005670008 RMS 0.001254282 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -8.34D-05 DEPred=-5.75D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.0032D-01 3.5610D-01 Trust test= 1.45D+00 RLast= 1.19D-01 DXMaxT set to 4.76D-01 ITU= 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.01449 0.01564 0.01841 0.01956 Eigenvalues --- 0.01979 0.02090 0.02103 0.02133 0.02217 Eigenvalues --- 0.02928 0.05029 0.05702 0.06163 0.10719 Eigenvalues --- 0.11292 0.12117 0.15451 0.16000 0.16001 Eigenvalues --- 0.16007 0.16285 0.16772 0.20196 0.22001 Eigenvalues --- 0.22612 0.22985 0.24931 0.25903 0.27988 Eigenvalues --- 0.34340 0.34566 0.34803 0.34881 0.34970 Eigenvalues --- 0.34983 0.35065 0.35490 0.35752 0.38168 Eigenvalues --- 0.39517 0.41210 0.41644 0.43242 0.47250 Eigenvalues --- 0.48734 0.54389 0.77062 0.99744 1.24425 Eigenvalues --- 4.51071 RFO step: Lambda=-1.25554688D-04 EMin= 1.56701161D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04217453 RMS(Int)= 0.00195309 Iteration 2 RMS(Cart)= 0.00574411 RMS(Int)= 0.00002782 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00002066 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66162 -0.00149 -0.00159 -0.00159 -0.00318 2.65844 R2 2.65261 -0.00012 0.00341 -0.00142 0.00200 2.65461 R3 2.80823 -0.00047 0.00236 -0.00238 -0.00002 2.80821 R4 2.65085 -0.00081 0.00414 -0.00028 0.00386 2.65472 R5 2.83486 -0.00197 0.00187 -0.00071 0.00116 2.83602 R6 2.05674 -0.00002 0.00043 -0.00051 -0.00008 2.05666 R7 2.63719 0.00032 -0.00271 0.00002 -0.00269 2.63450 R8 2.63799 0.00009 -0.00310 0.00010 -0.00300 2.63499 R9 2.05874 -0.00002 0.00018 0.00010 0.00029 2.05902 R10 2.64504 0.00036 0.00283 -0.00118 0.00164 2.64668 R11 2.05668 0.00001 -0.00010 0.00017 0.00006 2.05674 R12 2.05817 0.00001 -0.00016 -0.00010 -0.00026 2.05791 R13 3.17032 -0.00116 -0.00286 0.00150 -0.00135 3.16896 R14 2.71497 -0.00235 -0.00070 0.00157 0.00087 2.71584 R15 2.75568 -0.00055 0.00072 0.00032 0.00104 2.75671 R16 2.08876 0.00011 0.00161 -0.00014 0.00147 2.09023 R17 2.08803 -0.00086 -0.00117 -0.00034 -0.00151 2.08653 R18 2.09755 -0.00014 0.00048 0.00093 0.00140 2.09895 R19 2.09909 -0.00031 0.00120 -0.00044 0.00075 2.09985 A1 2.08973 0.00009 0.00188 -0.00034 0.00155 2.09127 A2 2.07877 -0.00189 0.00216 0.00416 0.00632 2.08509 A3 2.11401 0.00180 -0.00425 -0.00356 -0.00782 2.10620 A4 2.08826 0.00110 -0.00323 -0.00029 -0.00352 2.08474 A5 2.10835 -0.00425 0.01087 0.00566 0.01652 2.12487 A6 2.08633 0.00316 -0.00741 -0.00550 -0.01293 2.07340 A7 2.09371 0.00024 -0.00178 -0.00042 -0.00220 2.09151 A8 2.09708 -0.00055 -0.00006 0.00106 0.00100 2.09809 A9 2.09237 0.00032 0.00184 -0.00063 0.00121 2.09358 A10 2.09982 -0.00073 0.00179 0.00076 0.00255 2.10237 A11 2.09376 0.00037 -0.00274 0.00039 -0.00235 2.09140 A12 2.08961 0.00036 0.00095 -0.00114 -0.00020 2.08941 A13 2.09400 0.00002 0.00042 -0.00073 -0.00031 2.09369 A14 2.09406 0.00004 0.00138 0.00018 0.00156 2.09562 A15 2.09511 -0.00006 -0.00181 0.00055 -0.00126 2.09385 A16 2.09736 0.00008 -0.00080 -0.00048 -0.00128 2.09608 A17 2.09214 0.00003 0.00209 0.00016 0.00224 2.09438 A18 2.09365 -0.00011 -0.00130 0.00034 -0.00096 2.09269 A19 2.15543 -0.00506 0.00175 0.00120 0.00295 2.15838 A20 1.96218 0.00030 0.00790 -0.00290 0.00501 1.96719 A21 1.94762 -0.00038 0.00003 -0.00471 -0.00468 1.94294 A22 1.96717 0.00015 0.00517 -0.00547 -0.00030 1.96687 A23 1.85710 0.00007 0.00206 -0.00177 0.00027 1.85737 A24 2.01209 -0.00567 0.00737 0.00797 0.01535 2.02745 A25 1.93951 0.00102 -0.00163 -0.00049 -0.00211 1.93739 A26 1.96036 0.00141 -0.00602 -0.00322 -0.00931 1.95105 A27 1.83162 0.00099 -0.00961 -0.00243 -0.01201 1.81961 A28 1.80078 0.00282 0.00845 -0.00163 0.00683 1.80761 A29 1.90997 -0.00044 0.00182 -0.00037 0.00143 1.91140 D1 -0.00107 -0.00028 0.00083 0.00145 0.00227 0.00120 D2 3.11661 0.00032 0.01071 -0.00467 0.00609 3.12270 D3 3.10163 -0.00044 -0.00549 0.00903 0.00353 3.10516 D4 -0.06387 0.00015 0.00439 0.00292 0.00735 -0.05652 D5 3.12292 0.00005 0.00092 0.00024 0.00115 3.12407 D6 -0.01091 0.00010 0.00005 -0.00160 -0.00154 -0.01245 D7 0.02102 0.00031 0.00723 -0.00768 -0.00045 0.02057 D8 -3.11281 0.00035 0.00636 -0.00952 -0.00314 -3.11595 D9 1.26188 0.00054 -0.00236 0.02199 0.01963 1.28152 D10 -2.93282 0.00047 0.00389 0.01259 0.01648 -2.91634 D11 -1.91916 0.00033 -0.00863 0.02976 0.02112 -1.89804 D12 0.16933 0.00026 -0.00239 0.02036 0.01797 0.18729 D13 0.01224 0.00028 -0.00068 -0.00004 -0.00072 0.01152 D14 -3.12830 0.00027 -0.00106 -0.00157 -0.00265 -3.13095 D15 -3.10575 -0.00021 -0.01074 0.00585 -0.00483 -3.11058 D16 0.03689 -0.00021 -0.01113 0.00431 -0.00676 0.03013 D17 0.67067 -0.00205 -0.06435 -0.03942 -0.10376 0.56690 D18 -1.41022 -0.00012 -0.05572 -0.04149 -0.09720 -1.50743 D19 2.72675 -0.00133 -0.05249 -0.03830 -0.09083 2.63592 D20 -2.49481 -0.00149 -0.05441 -0.04546 -0.09985 -2.59465 D21 1.70749 0.00044 -0.04578 -0.04753 -0.09329 1.61420 D22 -0.43873 -0.00076 -0.04255 -0.04434 -0.08691 -0.52564 D23 0.01181 0.00007 -0.00109 0.00033 -0.00076 0.01105 D24 -3.13842 -0.00002 -0.00257 0.00225 -0.00033 -3.13875 D25 -3.12203 0.00012 -0.00193 -0.00151 -0.00344 -3.12547 D26 0.01093 0.00003 -0.00342 0.00041 -0.00301 0.00792 D27 -0.01143 -0.00009 -0.00036 -0.00123 -0.00158 -0.01301 D28 3.13566 -0.00001 0.00101 -0.00153 -0.00051 3.13515 D29 3.12911 -0.00009 0.00002 0.00030 0.00035 3.12946 D30 -0.00698 -0.00001 0.00140 0.00000 0.00141 -0.00557 D31 -0.00063 -0.00008 0.00123 0.00109 0.00231 0.00168 D32 -3.13358 0.00001 0.00270 -0.00083 0.00186 -3.13172 D33 3.13545 -0.00016 -0.00014 0.00139 0.00126 3.13671 D34 0.00251 -0.00007 0.00133 -0.00053 0.00081 0.00331 D35 1.44934 -0.00056 -0.07799 -0.05377 -0.13176 1.31758 D36 -0.24989 0.00031 0.10583 0.06517 0.17109 -0.07879 D37 1.88972 -0.00118 0.10132 0.06770 0.16901 2.05873 D38 -2.39346 -0.00016 0.10309 0.06571 0.16872 -2.22474 Item Value Threshold Converged? Maximum Force 0.005670 0.000450 NO RMS Force 0.001254 0.000300 NO Maximum Displacement 0.188575 0.001800 NO RMS Displacement 0.043330 0.001200 NO Predicted change in Energy=-4.441682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471996 -0.453908 0.659327 2 6 0 -0.670867 0.830241 0.120388 3 1 0 -1.326695 -2.418466 0.957732 4 6 0 -1.486541 -1.419953 0.555361 5 6 0 -1.886547 1.131519 -0.515900 6 6 0 -2.895512 0.172992 -0.602534 7 6 0 -2.693897 -1.105145 -0.066531 8 1 0 -2.043399 2.121008 -0.944278 9 1 0 -3.837187 0.415098 -1.091623 10 1 0 -3.479042 -1.855902 -0.142865 11 8 0 1.740846 1.458771 0.211910 12 8 0 2.010858 -0.776256 -1.115100 13 16 0 2.194273 -0.155588 0.192263 14 6 0 0.830945 -0.787794 1.291135 15 1 0 0.938879 -0.294462 2.275228 16 1 0 0.952697 -1.870565 1.469778 17 6 0 0.373906 1.902226 0.227943 18 1 0 0.277658 2.457360 1.185157 19 1 0 0.321426 2.616039 -0.622035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406785 0.000000 3 H 2.163109 3.418384 0.000000 4 C 1.404761 2.432673 1.088338 0.000000 5 C 2.428105 1.404816 3.884252 2.795999 0.000000 6 C 2.803342 2.429740 3.407531 2.421444 1.394378 7 C 2.426484 2.805942 2.154801 1.394117 2.420002 8 H 3.416292 2.164125 4.973744 3.885539 1.089587 9 H 3.891723 3.415684 4.304824 3.406685 2.156319 10 H 3.413418 3.894934 2.482013 2.155836 3.405859 11 O 2.958918 2.493950 4.999903 4.338322 3.714133 12 O 3.068724 3.361386 4.258257 3.928943 4.380458 13 S 2.723257 3.030850 4.254853 3.908817 4.337191 14 C 1.486040 2.498824 2.725006 2.512316 3.786013 15 H 2.151075 2.915402 3.373427 3.179203 4.219816 16 H 2.166447 3.427997 2.399586 2.643689 4.584400 17 C 2.540278 1.500757 4.700321 3.821694 2.501388 18 H 3.051878 2.163550 5.138029 4.306112 3.055361 19 H 3.419939 2.173686 5.527948 4.576488 2.662745 6 7 8 9 10 6 C 0.000000 7 C 1.400565 0.000000 8 H 2.153521 3.406120 0.000000 9 H 1.088382 2.160802 2.479822 0.000000 10 H 2.160604 1.088997 4.303388 2.487137 0.000000 11 O 4.879791 5.130121 4.011961 5.822620 6.193557 12 O 5.023571 4.831396 4.986012 5.968208 5.678898 13 S 5.161935 4.986265 4.942921 6.192944 5.932105 14 C 4.289006 3.790578 4.660477 5.377354 4.666175 15 H 4.816905 4.397511 5.009360 5.886422 5.272882 16 H 4.824864 4.030355 5.544088 5.893048 4.716051 17 C 3.790651 4.306090 2.695427 4.656834 5.395019 18 H 4.299207 4.805029 3.167795 5.127037 5.872023 19 H 4.039499 4.821615 2.437476 4.728500 5.888243 11 12 13 14 15 11 O 0.000000 12 O 2.613275 0.000000 13 S 1.676943 1.458790 0.000000 14 C 2.653244 2.679981 1.861684 0.000000 15 H 2.823873 3.588257 2.435988 1.106103 0.000000 16 H 3.645256 2.999803 2.472792 1.104142 1.770039 17 C 1.437162 3.414330 2.747655 2.928391 3.055488 18 H 2.021214 4.330293 3.389210 3.293688 3.032819 19 H 2.012333 3.821643 3.442754 3.937754 4.152878 16 17 18 19 16 H 0.000000 17 C 4.013864 0.000000 18 H 4.389490 1.110718 0.000000 19 H 4.990371 1.111191 1.814673 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.521028 -0.569922 0.496550 2 6 0 -0.637932 0.801193 0.204281 3 1 0 -1.526506 -2.485053 0.514722 4 6 0 -1.621569 -1.421501 0.304248 5 6 0 -1.858713 1.303215 -0.276529 6 6 0 -2.951982 0.455491 -0.450933 7 6 0 -2.831997 -0.909412 -0.160715 8 1 0 -1.953184 2.362330 -0.514330 9 1 0 -3.896603 0.852253 -0.818146 10 1 0 -3.683719 -1.572260 -0.306029 11 8 0 1.821032 1.217154 0.220315 12 8 0 1.810621 -0.759044 -1.489579 13 16 0 2.127696 -0.397610 -0.112300 14 6 0 0.783346 -1.109799 0.960722 15 1 0 0.994379 -0.809795 2.004238 16 1 0 0.819424 -2.213153 0.939806 17 6 0 0.502259 1.753745 0.416130 18 1 0 0.514126 2.134773 1.459380 19 1 0 0.461422 2.609725 -0.291243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9681368 0.7824812 0.6561930 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1047560291 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.008298 0.000736 0.002073 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768991399448E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003491187 -0.000535802 -0.000582610 2 6 -0.000868891 0.000527315 0.000057287 3 1 -0.000063394 -0.000044268 0.000028088 4 6 -0.000022699 -0.000075214 0.000374578 5 6 0.000893938 0.000486516 0.000719363 6 6 -0.000274604 -0.000409999 0.000057206 7 6 -0.000379402 0.000214566 -0.000294341 8 1 -0.000016597 -0.000088336 -0.000130201 9 1 0.000048190 -0.000004807 -0.000092196 10 1 -0.000045357 -0.000024029 0.000046931 11 8 -0.000847734 -0.001946667 0.000805024 12 8 0.000394227 0.000410578 0.001187319 13 16 -0.009051571 -0.001320634 0.003685404 14 6 0.004204266 0.002702087 -0.002961298 15 1 0.000095886 -0.000334313 -0.000499655 16 1 0.000838615 0.001314274 -0.001175727 17 6 0.001416955 -0.000754289 -0.001482454 18 1 0.000101362 -0.000239349 -0.000203139 19 1 0.000085619 0.000122372 0.000460421 ------------------------------------------------------------------- Cartesian Forces: Max 0.009051571 RMS 0.001692691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029092527 RMS 0.006147397 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 17 19 18 DE= 9.37D-05 DEPred=-4.44D-05 R=-2.11D+00 Trust test=-2.11D+00 RLast= 4.02D-01 DXMaxT set to 2.38D-01 ITU= -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55076. Iteration 1 RMS(Cart)= 0.02481042 RMS(Int)= 0.00059829 Iteration 2 RMS(Cart)= 0.00168555 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000370 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65844 -0.00574 0.00175 0.00000 0.00175 2.66019 R2 2.65461 -0.00033 -0.00110 0.00000 -0.00110 2.65351 R3 2.80821 0.00171 0.00001 0.00000 0.00001 2.80822 R4 2.65472 -0.00216 -0.00213 0.00000 -0.00213 2.65259 R5 2.83602 -0.00784 -0.00064 0.00000 -0.00064 2.83538 R6 2.05666 0.00004 0.00004 0.00000 0.00004 2.05671 R7 2.63450 0.00187 0.00148 0.00000 0.00148 2.63598 R8 2.63499 0.00111 0.00165 0.00000 0.00165 2.63664 R9 2.05902 -0.00003 -0.00016 0.00000 -0.00016 2.05886 R10 2.64668 0.00201 -0.00091 0.00000 -0.00091 2.64578 R11 2.05674 0.00000 -0.00003 0.00000 -0.00003 2.05671 R12 2.05791 0.00005 0.00015 0.00000 0.00015 2.05805 R13 3.16896 -0.00152 0.00075 0.00000 0.00075 3.16971 R14 2.71584 -0.00822 -0.00048 0.00000 -0.00048 2.71536 R15 2.75671 -0.00129 -0.00057 0.00000 -0.00057 2.75614 R16 2.09023 -0.00058 -0.00081 0.00000 -0.00081 2.08942 R17 2.08653 -0.00139 0.00083 0.00000 0.00083 2.08736 R18 2.09895 -0.00030 -0.00077 0.00000 -0.00077 2.09818 R19 2.09985 -0.00028 -0.00042 0.00000 -0.00042 2.09943 A1 2.09127 -0.00010 -0.00085 0.00000 -0.00085 2.09042 A2 2.08509 -0.00892 -0.00348 0.00000 -0.00348 2.08161 A3 2.10620 0.00894 0.00430 0.00000 0.00431 2.11050 A4 2.08474 0.00528 0.00194 0.00000 0.00194 2.08668 A5 2.12487 -0.01972 -0.00910 0.00000 -0.00910 2.11578 A6 2.07340 0.01448 0.00712 0.00000 0.00712 2.08052 A7 2.09151 0.00115 0.00121 0.00000 0.00121 2.09272 A8 2.09809 -0.00217 -0.00055 0.00000 -0.00055 2.09753 A9 2.09358 0.00101 -0.00067 0.00000 -0.00067 2.09291 A10 2.10237 -0.00369 -0.00140 0.00000 -0.00140 2.10097 A11 2.09140 0.00193 0.00130 0.00000 0.00130 2.09270 A12 2.08941 0.00177 0.00011 0.00000 0.00011 2.08952 A13 2.09369 -0.00001 0.00017 0.00000 0.00017 2.09386 A14 2.09562 -0.00002 -0.00086 0.00000 -0.00086 2.09476 A15 2.09385 0.00003 0.00070 0.00000 0.00070 2.09455 A16 2.09608 0.00067 0.00071 0.00000 0.00071 2.09679 A17 2.09438 -0.00035 -0.00124 0.00000 -0.00124 2.09315 A18 2.09269 -0.00033 0.00053 0.00000 0.00053 2.09322 A19 2.15838 -0.02696 -0.00163 0.00000 -0.00163 2.15676 A20 1.96719 0.00058 -0.00276 0.00000 -0.00276 1.96443 A21 1.94294 0.00040 0.00258 0.00000 0.00258 1.94552 A22 1.96687 0.00112 0.00016 0.00000 0.00017 1.96704 A23 1.85737 0.00008 -0.00015 0.00000 -0.00015 1.85722 A24 2.02745 -0.02909 -0.00845 0.00000 -0.00846 2.01899 A25 1.93739 0.00770 0.00116 0.00000 0.00116 1.93855 A26 1.95105 0.00561 0.00513 0.00000 0.00514 1.95619 A27 1.81961 0.00427 0.00662 0.00000 0.00661 1.82622 A28 1.80761 0.01412 -0.00376 0.00000 -0.00376 1.80384 A29 1.91140 -0.00199 -0.00079 0.00000 -0.00079 1.91061 D1 0.00120 -0.00172 -0.00125 0.00000 -0.00125 -0.00005 D2 3.12270 0.00037 -0.00335 0.00000 -0.00336 3.11934 D3 3.10516 -0.00370 -0.00195 0.00000 -0.00195 3.10322 D4 -0.05652 -0.00162 -0.00405 0.00000 -0.00405 -0.06057 D5 3.12407 -0.00020 -0.00064 0.00000 -0.00063 3.12344 D6 -0.01245 0.00058 0.00085 0.00000 0.00085 -0.01160 D7 0.02057 0.00221 0.00025 0.00000 0.00024 0.02082 D8 -3.11595 0.00298 0.00173 0.00000 0.00172 -3.11422 D9 1.28152 0.00114 -0.01081 0.00000 -0.01081 1.27070 D10 -2.91634 0.00230 -0.00908 0.00000 -0.00908 -2.92542 D11 -1.89804 -0.00107 -0.01163 0.00000 -0.01163 -1.90967 D12 0.18729 0.00009 -0.00990 0.00000 -0.00990 0.17740 D13 0.01152 0.00171 0.00040 0.00000 0.00040 0.01191 D14 -3.13095 0.00107 0.00146 0.00000 0.00146 -3.12949 D15 -3.11058 0.00008 0.00266 0.00000 0.00265 -3.10793 D16 0.03013 -0.00056 0.00372 0.00000 0.00372 0.03385 D17 0.56690 -0.00965 0.05715 0.00000 0.05715 0.62405 D18 -1.50743 -0.00060 0.05354 0.00000 0.05353 -1.45389 D19 2.63592 -0.00756 0.05002 0.00000 0.05003 2.68595 D20 -2.59465 -0.00768 0.05499 0.00000 0.05499 -2.53967 D21 1.61420 0.00137 0.05138 0.00000 0.05137 1.66558 D22 -0.52564 -0.00559 0.04787 0.00000 0.04787 -0.47777 D23 0.01105 0.00059 0.00042 0.00000 0.00042 0.01147 D24 -3.13875 -0.00019 0.00018 0.00000 0.00018 -3.13857 D25 -3.12547 0.00136 0.00190 0.00000 0.00190 -3.12357 D26 0.00792 0.00059 0.00166 0.00000 0.00166 0.00958 D27 -0.01301 -0.00052 0.00087 0.00000 0.00087 -0.01214 D28 3.13515 -0.00049 0.00028 0.00000 0.00028 3.13543 D29 3.12946 0.00011 -0.00019 0.00000 -0.00020 3.12926 D30 -0.00557 0.00015 -0.00078 0.00000 -0.00078 -0.00635 D31 0.00168 -0.00061 -0.00127 0.00000 -0.00127 0.00041 D32 -3.13172 0.00017 -0.00103 0.00000 -0.00102 -3.13274 D33 3.13671 -0.00064 -0.00069 0.00000 -0.00069 3.13602 D34 0.00331 0.00013 -0.00045 0.00000 -0.00045 0.00287 D35 1.31758 0.00044 0.07257 0.00000 0.07257 1.39014 D36 -0.07879 -0.00268 -0.09423 0.00000 -0.09425 -0.17304 D37 2.05873 -0.00756 -0.09309 0.00000 -0.09308 1.96565 D38 -2.22474 -0.00263 -0.09292 0.00000 -0.09291 -2.31765 Item Value Threshold Converged? Maximum Force 0.029093 0.000450 NO RMS Force 0.006147 0.000300 NO Maximum Displacement 0.102992 0.001800 NO RMS Displacement 0.024262 0.001200 NO Predicted change in Energy=-1.207879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472240 -0.448980 0.660461 2 6 0 -0.674521 0.834711 0.119287 3 1 0 -1.322833 -2.415799 0.957413 4 6 0 -1.483439 -1.417494 0.554767 5 6 0 -1.887374 1.132848 -0.521376 6 6 0 -2.893472 0.170273 -0.610507 7 6 0 -2.690137 -1.105916 -0.071771 8 1 0 -2.045534 2.120991 -0.952162 9 1 0 -3.833827 0.409502 -1.103497 10 1 0 -3.472707 -1.859379 -0.148969 11 8 0 1.734260 1.451800 0.157409 12 8 0 1.999861 -0.816873 -1.107433 13 16 0 2.178967 -0.165276 0.185056 14 6 0 0.832460 -0.773119 1.293727 15 1 0 0.943937 -0.269292 2.271606 16 1 0 0.957338 -1.854075 1.483569 17 6 0 0.372404 1.902888 0.238462 18 1 0 0.305870 2.419407 1.219058 19 1 0 0.300792 2.650999 -0.579743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407711 0.000000 3 H 2.163347 3.418857 0.000000 4 C 1.404178 2.432369 1.088362 0.000000 5 C 2.429304 1.403690 3.885668 2.797407 0.000000 6 C 2.803783 2.428543 3.407792 2.422201 1.395252 7 C 2.426272 2.804505 2.155118 1.394901 2.420462 8 H 3.417683 2.163838 4.975062 3.886857 1.089504 9 H 3.892147 3.414266 4.305202 3.407649 2.156565 10 H 3.412801 3.893575 2.481057 2.155851 3.406668 11 O 2.955446 2.486861 4.994412 4.329472 3.698474 12 O 3.061384 3.374151 4.226163 3.906025 4.388105 13 S 2.708393 3.024350 4.233674 3.888181 4.326580 14 C 1.486046 2.497082 2.730713 2.514890 3.784812 15 H 2.152587 2.910448 3.387158 3.187171 4.216997 16 H 2.166909 3.428382 2.406565 2.647767 4.586273 17 C 2.534322 1.500419 4.694868 3.816955 2.505376 18 H 3.024091 2.163775 5.108850 4.285408 3.081341 19 H 3.427178 2.176874 5.538182 4.585110 2.663881 6 7 8 9 10 6 C 0.000000 7 C 1.400086 0.000000 8 H 2.154304 3.406395 0.000000 9 H 1.088364 2.160781 2.479937 0.000000 10 H 2.160560 1.089074 4.304101 2.487841 0.000000 11 O 4.862912 5.115635 3.995724 5.803435 6.178210 12 O 5.016583 4.811676 5.002037 5.961201 5.652829 13 S 5.145400 4.965776 4.936262 6.176117 5.909566 14 C 4.289366 3.792628 4.658620 5.377686 4.668597 15 H 4.819284 4.404299 5.004305 5.888897 5.281506 16 H 4.828238 4.035208 5.545375 5.896775 4.721283 17 C 3.793237 4.304452 2.703993 4.660840 5.393481 18 H 4.317603 4.803144 3.214397 5.154713 5.870021 19 H 4.044536 4.828882 2.434102 4.732198 5.896471 11 12 13 14 15 11 O 0.000000 12 O 2.610986 0.000000 13 S 1.677338 1.458488 0.000000 14 C 2.656074 2.670264 1.847080 0.000000 15 H 2.838415 3.582280 2.426893 1.105675 0.000000 16 H 3.645699 2.979251 2.455719 1.104582 1.769949 17 C 1.436908 3.443422 2.746603 2.913117 3.029636 18 H 2.025749 4.330782 3.355330 3.236525 2.957041 19 H 2.009055 3.897619 3.470427 3.939181 4.131819 16 17 18 19 16 H 0.000000 17 C 4.000902 0.000000 18 H 4.330938 1.110309 0.000000 19 H 4.998400 1.110971 1.813655 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514676 -0.562702 0.505698 2 6 0 -0.640150 0.807052 0.206233 3 1 0 -1.508949 -2.483900 0.527801 4 6 0 -1.608700 -1.421606 0.313058 5 6 0 -1.860088 1.300040 -0.282705 6 6 0 -2.947531 0.443703 -0.458441 7 6 0 -2.820523 -0.918336 -0.160180 8 1 0 -1.959974 2.357092 -0.527005 9 1 0 -3.892470 0.833207 -0.832493 10 1 0 -3.667244 -1.587704 -0.305410 11 8 0 1.810043 1.230898 0.169029 12 8 0 1.805579 -0.795191 -1.477844 13 16 0 2.117264 -0.394174 -0.110648 14 6 0 0.793962 -1.086620 0.976134 15 1 0 1.006793 -0.770824 2.014157 16 1 0 0.838273 -2.190298 0.970406 17 6 0 0.498651 1.758862 0.426337 18 1 0 0.535676 2.099610 1.482417 19 1 0 0.441030 2.641587 -0.245774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9616795 0.7871154 0.6588395 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3009858265 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003381 0.000108 0.000970 Ang= -0.40 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004912 -0.000631 -0.001107 Ang= 0.58 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) = -0.770430433466E-01 A.U. after 13 cycles NFock= 12 Conv=0.76D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002118913 -0.000386780 -0.000521671 2 6 -0.000707961 0.000535192 0.000390787 3 1 -0.000035789 0.000011482 0.000073527 4 6 -0.000013088 -0.000067969 0.000252393 5 6 0.000582693 0.000153045 0.000570838 6 6 -0.000096300 -0.000148512 0.000121430 7 6 -0.000163981 0.000109013 -0.000200087 8 1 0.000010749 -0.000063719 -0.000095646 9 1 0.000029849 -0.000043936 -0.000095872 10 1 -0.000054559 0.000012685 0.000019887 11 8 -0.000892169 -0.001602393 0.001108233 12 8 0.000058511 0.000208626 0.000752504 13 16 -0.003724588 0.000237493 0.000937068 14 6 0.001463500 0.001182049 -0.001310666 15 1 -0.000176441 -0.000243596 0.000033276 16 1 0.000333965 0.000884680 -0.000670198 17 6 0.001304572 -0.000640436 -0.001644559 18 1 -0.000043899 -0.000167604 -0.000154610 19 1 0.000006022 0.000030682 0.000433366 ------------------------------------------------------------------- Cartesian Forces: Max 0.003724588 RMS 0.000822203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012008632 RMS 0.002588098 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 15 16 17 19 18 20 ITU= 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.01500 0.01578 0.01789 0.01963 Eigenvalues --- 0.01978 0.02091 0.02105 0.02134 0.02201 Eigenvalues --- 0.02954 0.04966 0.05520 0.06128 0.10620 Eigenvalues --- 0.11074 0.12144 0.14900 0.16000 0.16002 Eigenvalues --- 0.16005 0.16359 0.16659 0.19167 0.22001 Eigenvalues --- 0.22635 0.23295 0.24732 0.25879 0.27282 Eigenvalues --- 0.34254 0.34492 0.34728 0.34804 0.34891 Eigenvalues --- 0.34995 0.35067 0.35279 0.35845 0.37813 Eigenvalues --- 0.39518 0.41083 0.41490 0.43392 0.46712 Eigenvalues --- 0.47326 0.49372 0.71875 1.00039 1.22754 Eigenvalues --- 7.80316 RFO step: Lambda=-1.44539571D-04 EMin= 1.93560363D-03 Quartic linear search produced a step of -0.00310. Iteration 1 RMS(Cart)= 0.01039092 RMS(Int)= 0.00013744 Iteration 2 RMS(Cart)= 0.00046832 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66019 -0.00256 0.00000 -0.00059 -0.00058 2.65960 R2 2.65351 -0.00013 0.00000 0.00122 0.00122 2.65473 R3 2.80822 0.00020 0.00000 -0.00152 -0.00152 2.80670 R4 2.65259 -0.00122 -0.00001 -0.00003 -0.00003 2.65255 R5 2.83538 -0.00356 0.00000 0.00031 0.00031 2.83569 R6 2.05671 0.00001 0.00000 0.00001 0.00001 2.05672 R7 2.63598 0.00082 0.00000 -0.00131 -0.00131 2.63467 R8 2.63664 0.00045 0.00000 -0.00155 -0.00154 2.63510 R9 2.05886 -0.00002 0.00000 0.00001 0.00001 2.05888 R10 2.64578 0.00079 0.00000 0.00091 0.00090 2.64668 R11 2.05671 0.00001 0.00000 0.00005 0.00005 2.05676 R12 2.05805 0.00003 0.00000 0.00000 0.00000 2.05805 R13 3.16971 -0.00137 0.00000 -0.00784 -0.00784 3.16187 R14 2.71536 -0.00411 0.00000 -0.00676 -0.00676 2.70860 R15 2.75614 -0.00077 0.00000 -0.00029 -0.00029 2.75585 R16 2.08942 -0.00010 0.00000 0.00091 0.00091 2.09033 R17 2.08736 -0.00094 0.00000 -0.00284 -0.00284 2.08452 R18 2.09818 -0.00021 0.00000 0.00039 0.00038 2.09856 R19 2.09943 -0.00030 0.00000 -0.00133 -0.00133 2.09810 A1 2.09042 -0.00001 0.00000 0.00059 0.00059 2.09101 A2 2.08161 -0.00379 -0.00001 0.00203 0.00201 2.08363 A3 2.11050 0.00378 0.00001 -0.00241 -0.00240 2.10810 A4 2.08668 0.00227 0.00000 -0.00100 -0.00100 2.08568 A5 2.11578 -0.00844 -0.00002 0.00216 0.00214 2.11791 A6 2.08052 0.00618 0.00002 -0.00106 -0.00105 2.07948 A7 2.09272 0.00050 0.00000 -0.00145 -0.00145 2.09127 A8 2.09753 -0.00098 0.00000 -0.00014 -0.00015 2.09739 A9 2.09291 0.00048 0.00000 0.00160 0.00160 2.09451 A10 2.10097 -0.00154 0.00000 0.00078 0.00078 2.10174 A11 2.09270 0.00081 0.00000 -0.00141 -0.00140 2.09130 A12 2.08952 0.00073 0.00000 0.00062 0.00062 2.09014 A13 2.09386 0.00001 0.00000 0.00025 0.00025 2.09411 A14 2.09476 0.00001 0.00000 0.00132 0.00131 2.09608 A15 2.09455 -0.00002 0.00000 -0.00158 -0.00157 2.09297 A16 2.09679 0.00024 0.00000 -0.00043 -0.00043 2.09636 A17 2.09315 -0.00009 0.00000 0.00179 0.00179 2.09494 A18 2.09322 -0.00015 0.00000 -0.00136 -0.00136 2.09186 A19 2.15676 -0.01125 0.00000 0.00295 0.00294 2.15970 A20 1.96443 0.00036 -0.00001 0.00699 0.00698 1.97141 A21 1.94552 -0.00009 0.00001 -0.00186 -0.00186 1.94366 A22 1.96704 0.00043 0.00000 -0.00011 -0.00011 1.96693 A23 1.85722 0.00005 0.00000 -0.00057 -0.00057 1.85665 A24 2.01899 -0.01201 -0.00002 0.00117 0.00114 2.02013 A25 1.93855 0.00282 0.00000 -0.00320 -0.00320 1.93535 A26 1.95619 0.00260 0.00001 -0.00032 -0.00032 1.95586 A27 1.82622 0.00179 0.00002 -0.00211 -0.00209 1.82413 A28 1.80384 0.00593 -0.00001 0.00770 0.00768 1.81152 A29 1.91061 -0.00088 0.00000 -0.00293 -0.00293 1.90768 D1 -0.00005 -0.00070 0.00000 -0.00553 -0.00554 -0.00559 D2 3.11934 0.00029 -0.00001 0.00029 0.00028 3.11963 D3 3.10322 -0.00138 0.00000 0.00064 0.00064 3.10386 D4 -0.06057 -0.00039 -0.00001 0.00647 0.00647 -0.05411 D5 3.12344 -0.00002 0.00000 0.00818 0.00818 3.13162 D6 -0.01160 0.00025 0.00000 0.00695 0.00696 -0.00464 D7 0.02082 0.00084 0.00000 0.00180 0.00181 0.02263 D8 -3.11422 0.00111 0.00000 0.00057 0.00059 -3.11364 D9 1.27070 0.00068 -0.00003 0.00423 0.00420 1.27490 D10 -2.92542 0.00099 -0.00002 0.00210 0.00208 -2.92333 D11 -1.90967 -0.00010 -0.00003 0.01054 0.01051 -1.89916 D12 0.17740 0.00021 -0.00003 0.00842 0.00840 0.18579 D13 0.01191 0.00068 0.00000 0.00078 0.00078 0.01270 D14 -3.12949 0.00050 0.00000 0.00159 0.00159 -3.12790 D15 -3.10793 -0.00010 0.00001 -0.00497 -0.00495 -3.11288 D16 0.03385 -0.00028 0.00001 -0.00416 -0.00414 0.02971 D17 0.62405 -0.00424 0.00014 -0.03347 -0.03333 0.59072 D18 -1.45389 -0.00025 0.00014 -0.02908 -0.02894 -1.48284 D19 2.68595 -0.00304 0.00013 -0.02271 -0.02259 2.66336 D20 -2.53967 -0.00331 0.00014 -0.02766 -0.02753 -2.56719 D21 1.66558 0.00069 0.00013 -0.02327 -0.02314 1.64244 D22 -0.47777 -0.00211 0.00012 -0.01690 -0.01678 -0.49455 D23 0.01147 0.00022 0.00000 -0.00359 -0.00358 0.00788 D24 -3.13857 -0.00007 0.00000 -0.00331 -0.00331 3.14131 D25 -3.12357 0.00049 0.00000 -0.00480 -0.00480 -3.12837 D26 0.00958 0.00020 0.00000 -0.00452 -0.00452 0.00506 D27 -0.01214 -0.00021 0.00000 0.00259 0.00260 -0.00954 D28 3.13543 -0.00015 0.00000 0.00397 0.00397 3.13940 D29 3.12926 -0.00002 0.00000 0.00179 0.00179 3.13105 D30 -0.00635 0.00004 0.00000 0.00316 0.00316 -0.00318 D31 0.00041 -0.00024 0.00000 -0.00121 -0.00121 -0.00081 D32 -3.13274 0.00005 0.00000 -0.00150 -0.00150 -3.13425 D33 3.13602 -0.00030 0.00000 -0.00257 -0.00257 3.13345 D34 0.00287 -0.00001 0.00000 -0.00287 -0.00287 0.00000 D35 1.39014 -0.00022 0.00018 -0.03394 -0.03376 1.35639 D36 -0.17304 -0.00043 -0.00024 0.04873 0.04850 -0.12454 D37 1.96565 -0.00293 -0.00024 0.04384 0.04360 2.00925 D38 -2.31765 -0.00087 -0.00023 0.04285 0.04261 -2.27505 Item Value Threshold Converged? Maximum Force 0.012009 0.000450 NO RMS Force 0.002588 0.000300 NO Maximum Displacement 0.053485 0.001800 NO RMS Displacement 0.010425 0.001200 NO Predicted change in Energy=-7.307936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.469858 -0.450060 0.657341 2 6 0 -0.673234 0.834870 0.120337 3 1 0 -1.322715 -2.414245 0.962908 4 6 0 -1.483265 -1.417663 0.555974 5 6 0 -1.887293 1.133047 -0.517977 6 6 0 -2.892615 0.170926 -0.607995 7 6 0 -2.689670 -1.105961 -0.069524 8 1 0 -2.045367 2.122055 -0.946827 9 1 0 -3.832726 0.408480 -1.102322 10 1 0 -3.473648 -1.857922 -0.147065 11 8 0 1.733453 1.449885 0.185712 12 8 0 1.998829 -0.804182 -1.109752 13 16 0 2.175605 -0.163825 0.188488 14 6 0 0.833638 -0.777799 1.289339 15 1 0 0.941801 -0.280156 2.271294 16 1 0 0.957929 -1.858374 1.472890 17 6 0 0.374510 1.903110 0.233654 18 1 0 0.293007 2.436258 1.204399 19 1 0 0.311422 2.638770 -0.595515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407401 0.000000 3 H 2.163045 3.418845 0.000000 4 C 1.404822 2.433071 1.088369 0.000000 5 C 2.428317 1.403672 3.885235 2.796915 0.000000 6 C 2.802936 2.428361 3.408142 2.421716 1.394436 7 C 2.426129 2.805153 2.155479 1.394209 2.420346 8 H 3.416336 2.162968 4.974669 3.886383 1.089511 9 H 3.891321 3.414541 4.305010 3.406569 2.156656 10 H 3.413488 3.894220 2.483556 2.156321 3.405877 11 O 2.947338 2.484887 4.987555 4.325182 3.702076 12 O 3.056540 3.367423 4.233306 3.908450 4.382351 13 S 2.701894 3.019590 4.231118 3.885162 4.322975 14 C 1.485240 2.497585 2.726604 2.513024 3.784335 15 H 2.150928 2.911741 3.375535 3.180752 4.216746 16 H 2.164959 3.426902 2.402168 2.644691 4.583388 17 C 2.535720 1.500582 4.695949 3.818737 2.504736 18 H 3.035139 2.161772 5.118228 4.292821 3.068982 19 H 3.423582 2.176247 5.534623 4.582737 2.666002 6 7 8 9 10 6 C 0.000000 7 C 1.400563 0.000000 8 H 2.153959 3.406592 0.000000 9 H 1.088393 2.160273 2.480961 0.000000 10 H 2.160157 1.089073 4.303466 2.485565 0.000000 11 O 4.864793 5.114832 4.001741 5.807401 6.177883 12 O 5.012866 4.811982 4.994490 5.956311 5.655541 13 S 5.141332 4.962368 4.932625 6.172015 5.907336 14 C 4.287763 3.790501 4.658139 5.376081 4.667187 15 H 4.816277 4.398745 5.005006 5.886561 5.275793 16 H 4.824399 4.031147 5.542439 5.892429 4.718382 17 C 3.792485 4.305302 2.701347 4.660427 5.394315 18 H 4.308676 4.802766 3.192881 5.143395 5.869764 19 H 4.044288 4.827653 2.438210 4.733393 5.894753 11 12 13 14 15 11 O 0.000000 12 O 2.613326 0.000000 13 S 1.673191 1.458333 0.000000 14 C 2.643906 2.667210 1.841118 0.000000 15 H 2.823014 3.580976 2.423610 1.106156 0.000000 16 H 3.633571 2.977387 2.450289 1.103078 1.768751 17 C 1.433331 3.431120 2.741934 2.917626 3.039810 18 H 2.021272 4.331926 3.367000 3.260316 2.989666 19 H 2.011451 3.868553 3.456064 3.936792 4.139577 16 17 18 19 16 H 0.000000 17 C 4.003104 0.000000 18 H 4.354087 1.110512 0.000000 19 H 4.992051 1.110269 1.811364 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512488 -0.563150 0.500421 2 6 0 -0.637879 0.807157 0.204927 3 1 0 -1.509838 -2.482254 0.533515 4 6 0 -1.609297 -1.420914 0.313941 5 6 0 -1.859006 1.300686 -0.280430 6 6 0 -2.946606 0.445731 -0.455443 7 6 0 -2.820865 -0.916902 -0.157116 8 1 0 -1.958002 2.358226 -0.523008 9 1 0 -3.891623 0.834444 -0.830202 10 1 0 -3.669603 -1.583982 -0.301094 11 8 0 1.812046 1.222302 0.191377 12 8 0 1.803166 -0.784758 -1.482272 13 16 0 2.113805 -0.395313 -0.111663 14 6 0 0.794658 -1.091197 0.967833 15 1 0 1.005351 -0.781694 2.008697 16 1 0 0.837100 -2.193399 0.956432 17 6 0 0.502426 1.759124 0.417549 18 1 0 0.526859 2.119422 1.467703 19 1 0 0.451521 2.630680 -0.268378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9658346 0.7879869 0.6596672 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4529029139 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001093 -0.000100 0.000330 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771353070642E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000805365 -0.000323956 -0.000149284 2 6 -0.000464075 -0.000075447 -0.000037463 3 1 -0.000093673 -0.000059670 -0.000096986 4 6 0.000351111 0.000077174 0.000314440 5 6 0.000635631 0.000679757 0.000395356 6 6 -0.000451416 -0.000642044 0.000045411 7 6 -0.000473679 0.000304907 -0.000358892 8 1 -0.000090782 -0.000024217 -0.000132585 9 1 0.000019905 0.000092952 -0.000034657 10 1 0.000016280 -0.000059520 0.000096755 11 8 0.000692204 -0.000514959 0.000371754 12 8 -0.000180407 0.000243234 0.000419422 13 16 -0.001124544 -0.000478935 0.000547109 14 6 0.000666594 0.001009210 -0.000354286 15 1 -0.000078316 -0.000232430 0.000092364 16 1 0.000393686 -0.000042959 -0.000389783 17 6 -0.000785221 -0.000048304 -0.000785067 18 1 0.000005270 0.000017779 0.000072145 19 1 0.000156067 0.000077429 -0.000015753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124544 RMS 0.000409648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004754881 RMS 0.001060642 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 19 18 20 21 DE= -9.23D-05 DEPred=-7.31D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.0016D-01 3.3012D-01 Trust test= 1.26D+00 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.01576 0.01633 0.01811 0.01960 Eigenvalues --- 0.01974 0.02091 0.02107 0.02134 0.02214 Eigenvalues --- 0.02973 0.04815 0.05687 0.06084 0.10694 Eigenvalues --- 0.11179 0.12524 0.15451 0.15999 0.16001 Eigenvalues --- 0.16004 0.16342 0.16647 0.19119 0.22001 Eigenvalues --- 0.22649 0.23274 0.25017 0.26062 0.28096 Eigenvalues --- 0.34219 0.34473 0.34803 0.34832 0.34907 Eigenvalues --- 0.34990 0.35068 0.35276 0.35840 0.37636 Eigenvalues --- 0.39544 0.41225 0.41572 0.43272 0.47105 Eigenvalues --- 0.47274 0.49658 0.72413 0.99894 1.21177 Eigenvalues --- 5.75122 RFO step: Lambda=-1.09274963D-04 EMin= 1.39506987D-03 Quartic linear search produced a step of 0.60028. Iteration 1 RMS(Cart)= 0.03089863 RMS(Int)= 0.00082528 Iteration 2 RMS(Cart)= 0.00221452 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000360 RMS(Int)= 0.00001130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65960 -0.00090 -0.00035 0.00003 -0.00032 2.65928 R2 2.65473 -0.00002 0.00073 0.00147 0.00221 2.65693 R3 2.80670 0.00042 -0.00091 0.00227 0.00136 2.80806 R4 2.65255 -0.00040 -0.00002 0.00157 0.00155 2.65411 R5 2.83569 -0.00132 0.00018 0.00060 0.00078 2.83647 R6 2.05672 0.00000 0.00001 0.00008 0.00009 2.05681 R7 2.63467 0.00077 -0.00078 0.00030 -0.00049 2.63419 R8 2.63510 0.00068 -0.00093 0.00026 -0.00067 2.63443 R9 2.05888 0.00004 0.00001 0.00025 0.00026 2.05913 R10 2.64668 0.00020 0.00054 0.00015 0.00069 2.64737 R11 2.05676 0.00002 0.00003 0.00007 0.00010 2.05687 R12 2.05805 0.00002 0.00000 -0.00006 -0.00006 2.05799 R13 3.16187 -0.00012 -0.00470 0.00102 -0.00369 3.15819 R14 2.70860 -0.00039 -0.00406 0.00239 -0.00167 2.70693 R15 2.75585 -0.00046 -0.00018 0.00079 0.00061 2.75646 R16 2.09033 -0.00003 0.00055 0.00081 0.00135 2.09168 R17 2.08452 0.00002 -0.00171 0.00135 -0.00035 2.08416 R18 2.09856 0.00007 0.00023 0.00069 0.00093 2.09949 R19 2.09810 0.00005 -0.00080 0.00108 0.00028 2.09839 A1 2.09101 -0.00020 0.00035 -0.00113 -0.00079 2.09021 A2 2.08363 -0.00162 0.00121 0.00505 0.00624 2.08987 A3 2.10810 0.00181 -0.00144 -0.00376 -0.00522 2.10288 A4 2.08568 0.00113 -0.00060 -0.00021 -0.00081 2.08488 A5 2.11791 -0.00347 0.00128 0.00771 0.00899 2.12690 A6 2.07948 0.00234 -0.00063 -0.00754 -0.00817 2.07130 A7 2.09127 0.00028 -0.00087 -0.00001 -0.00088 2.09039 A8 2.09739 -0.00029 -0.00009 0.00134 0.00125 2.09864 A9 2.09451 0.00001 0.00096 -0.00133 -0.00037 2.09414 A10 2.10174 -0.00070 0.00047 0.00090 0.00137 2.10311 A11 2.09130 0.00049 -0.00084 0.00024 -0.00060 2.09069 A12 2.09014 0.00022 0.00037 -0.00114 -0.00077 2.08937 A13 2.09411 -0.00008 0.00015 -0.00047 -0.00032 2.09379 A14 2.09608 -0.00006 0.00079 -0.00019 0.00060 2.09668 A15 2.09297 0.00014 -0.00094 0.00065 -0.00029 2.09268 A16 2.09636 0.00013 -0.00026 -0.00041 -0.00067 2.09568 A17 2.09494 -0.00016 0.00107 -0.00014 0.00093 2.09587 A18 2.09186 0.00003 -0.00082 0.00056 -0.00025 2.09161 A19 2.15970 -0.00459 0.00177 0.00125 0.00302 2.16272 A20 1.97141 -0.00031 0.00419 -0.00251 0.00168 1.97309 A21 1.94366 0.00006 -0.00111 -0.00095 -0.00206 1.94160 A22 1.96693 0.00039 -0.00006 0.00090 0.00084 1.96777 A23 1.85665 -0.00003 -0.00035 0.00052 0.00017 1.85682 A24 2.02013 -0.00475 0.00068 0.00695 0.00762 2.02775 A25 1.93535 0.00128 -0.00192 -0.00080 -0.00272 1.93264 A26 1.95586 0.00101 -0.00020 -0.00260 -0.00284 1.95303 A27 1.82413 0.00052 -0.00126 -0.00662 -0.00787 1.81626 A28 1.81152 0.00237 0.00461 0.00119 0.00578 1.81731 A29 1.90768 -0.00033 -0.00176 0.00173 -0.00003 1.90765 D1 -0.00559 -0.00025 -0.00332 0.00476 0.00143 -0.00416 D2 3.11963 0.00018 0.00017 0.00208 0.00224 3.12187 D3 3.10386 -0.00061 0.00039 0.01056 0.01098 3.11484 D4 -0.05411 -0.00019 0.00388 0.00788 0.01179 -0.04231 D5 3.13162 -0.00009 0.00491 -0.00275 0.00215 3.13376 D6 -0.00464 0.00002 0.00418 -0.00317 0.00101 -0.00364 D7 0.02263 0.00035 0.00109 -0.00881 -0.00769 0.01493 D8 -3.11364 0.00046 0.00035 -0.00922 -0.00883 -3.12247 D9 1.27490 0.00045 0.00252 0.02074 0.02326 1.29816 D10 -2.92333 0.00072 0.00125 0.02136 0.02260 -2.90073 D11 -1.89916 0.00003 0.00631 0.02665 0.03296 -1.86619 D12 0.18579 0.00031 0.00504 0.02727 0.03231 0.21810 D13 0.01270 0.00030 0.00047 -0.00316 -0.00269 0.01001 D14 -3.12790 0.00022 0.00096 -0.00120 -0.00025 -3.12814 D15 -3.11288 -0.00006 -0.00297 -0.00068 -0.00364 -3.11652 D16 0.02971 -0.00014 -0.00249 0.00128 -0.00120 0.02851 D17 0.59072 -0.00192 -0.02001 -0.05520 -0.07521 0.51551 D18 -1.48284 -0.00025 -0.01737 -0.05077 -0.06813 -1.55097 D19 2.66336 -0.00146 -0.01356 -0.05058 -0.06414 2.59922 D20 -2.56719 -0.00151 -0.01652 -0.05781 -0.07433 -2.64152 D21 1.64244 0.00017 -0.01389 -0.05337 -0.06726 1.57518 D22 -0.49455 -0.00105 -0.01008 -0.05318 -0.06326 -0.55781 D23 0.00788 0.00014 -0.00215 -0.00005 -0.00219 0.00569 D24 3.14131 0.00002 -0.00198 0.00120 -0.00079 3.14052 D25 -3.12837 0.00025 -0.00288 -0.00047 -0.00334 -3.13170 D26 0.00506 0.00013 -0.00271 0.00078 -0.00193 0.00313 D27 -0.00954 -0.00013 0.00156 -0.00004 0.00151 -0.00803 D28 3.13940 -0.00009 0.00238 0.00013 0.00251 -3.14127 D29 3.13105 -0.00005 0.00107 -0.00200 -0.00092 3.13013 D30 -0.00318 -0.00002 0.00190 -0.00183 0.00007 -0.00311 D31 -0.00081 -0.00009 -0.00073 0.00167 0.00094 0.00013 D32 -3.13425 0.00004 -0.00090 0.00043 -0.00047 -3.13472 D33 3.13345 -0.00012 -0.00154 0.00149 -0.00006 3.13339 D34 0.00000 0.00000 -0.00172 0.00025 -0.00146 -0.00146 D35 1.35639 -0.00054 -0.02026 -0.05532 -0.07558 1.28080 D36 -0.12454 -0.00049 0.02911 0.07565 0.10479 -0.01975 D37 2.00925 -0.00139 0.02617 0.07402 0.10020 2.10945 D38 -2.27505 -0.00061 0.02558 0.07383 0.09937 -2.17567 Item Value Threshold Converged? Maximum Force 0.004755 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.118323 0.001800 NO RMS Displacement 0.031628 0.001200 NO Predicted change in Energy=-4.181696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466732 -0.455959 0.649915 2 6 0 -0.669816 0.830581 0.117117 3 1 0 -1.326165 -2.417234 0.959604 4 6 0 -1.485788 -1.419881 0.554075 5 6 0 -1.889568 1.133917 -0.509614 6 6 0 -2.898564 0.175761 -0.595221 7 6 0 -2.695546 -1.103749 -0.062080 8 1 0 -2.047886 2.124451 -0.935181 9 1 0 -3.841408 0.417215 -1.082521 10 1 0 -3.482750 -1.852678 -0.135775 11 8 0 1.736851 1.457425 0.248326 12 8 0 2.024850 -0.761819 -1.101362 13 16 0 2.193003 -0.149950 0.212038 14 6 0 0.833854 -0.794371 1.283972 15 1 0 0.929932 -0.320639 2.279718 16 1 0 0.962219 -1.878393 1.441418 17 6 0 0.375851 1.902937 0.215189 18 1 0 0.258335 2.481979 1.156053 19 1 0 0.339132 2.597623 -0.650312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407232 0.000000 3 H 2.163592 3.418900 0.000000 4 C 1.405989 2.433376 1.088415 0.000000 5 C 2.428307 1.404492 3.884159 2.795774 0.000000 6 C 2.804146 2.429718 3.407864 2.421339 1.394081 7 C 2.427794 2.806657 2.155059 1.393951 2.420132 8 H 3.416298 2.163448 4.973730 3.885373 1.089647 9 H 3.892583 3.415991 4.304743 3.406216 2.156748 10 H 3.415332 3.895693 2.483835 2.156632 3.405544 11 O 2.945860 2.490422 4.990087 4.331025 3.718877 12 O 3.060801 3.358817 4.268170 3.936762 4.389379 13 S 2.712852 3.027571 4.252526 3.906817 4.340101 14 C 1.485959 2.502607 2.721136 2.510926 3.788439 15 H 2.150637 2.925978 3.350878 3.165735 4.224415 16 H 2.166032 3.428681 2.399833 2.643927 4.584018 17 C 2.542307 1.500995 4.702647 3.823828 2.499771 18 H 3.068123 2.160548 5.152817 4.316116 3.034008 19 H 3.415315 2.174710 5.523933 4.573972 2.670082 6 7 8 9 10 6 C 0.000000 7 C 1.400929 0.000000 8 H 2.153281 3.406324 0.000000 9 H 1.088447 2.160470 2.480541 0.000000 10 H 2.160307 1.089042 4.302956 2.485432 0.000000 11 O 4.882756 5.128559 4.021175 5.828393 6.192620 12 O 5.037384 4.845530 4.994531 5.983599 5.697015 13 S 5.165443 4.988265 4.947135 6.197715 5.935859 14 C 4.289925 3.790018 4.663538 5.378318 4.665700 15 H 4.813425 4.386499 5.018111 5.883431 5.258660 16 H 4.824219 4.029866 5.543619 5.891936 4.716561 17 C 3.789682 4.307031 2.692010 4.655823 5.395981 18 H 4.283878 4.802782 3.133646 5.107089 5.869734 19 H 4.043652 4.822390 2.450081 4.734754 5.888693 11 12 13 14 15 11 O 0.000000 12 O 2.613359 0.000000 13 S 1.671241 1.458657 0.000000 14 C 2.637907 2.666336 1.847053 0.000000 15 H 2.817656 3.581227 2.428947 1.106871 0.000000 16 H 3.626459 2.973492 2.452288 1.102892 1.769290 17 C 1.432446 3.399034 2.741605 2.937266 3.084409 18 H 2.014867 4.328825 3.400170 3.328973 3.093273 19 H 2.015248 3.785624 3.424857 3.935966 4.177365 16 17 18 19 16 H 0.000000 17 C 4.018199 0.000000 18 H 4.426029 1.111001 0.000000 19 H 4.979789 1.110419 1.811865 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516061 -0.572478 0.480606 2 6 0 -0.638555 0.800510 0.197411 3 1 0 -1.523549 -2.486943 0.510953 4 6 0 -1.620203 -1.423759 0.298955 5 6 0 -1.864394 1.302783 -0.269105 6 6 0 -2.957373 0.454558 -0.440498 7 6 0 -2.834303 -0.911593 -0.155738 8 1 0 -1.961635 2.362785 -0.502062 9 1 0 -3.904490 0.850164 -0.802688 10 1 0 -3.687593 -1.573486 -0.296478 11 8 0 1.817467 1.210135 0.246023 12 8 0 1.821631 -0.745426 -1.487588 13 16 0 2.126803 -0.394252 -0.105117 14 6 0 0.787507 -1.116570 0.941854 15 1 0 0.988521 -0.838302 1.994148 16 1 0 0.829568 -2.217775 0.897711 17 6 0 0.501747 1.755734 0.398025 18 1 0 0.496216 2.163277 1.431563 19 1 0 0.471133 2.595533 -0.327806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9787800 0.7825316 0.6553371 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2593916375 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005397 0.000976 0.000146 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771827973554E-01 A.U. after 16 cycles NFock= 15 Conv=0.92D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975481 -0.000393018 0.000214150 2 6 -0.000292012 -0.000606280 -0.000056005 3 1 -0.000061628 -0.000037968 -0.000145536 4 6 0.000621803 0.000469862 0.000219048 5 6 0.000750968 0.000523573 0.000156998 6 6 -0.000346300 -0.000797505 0.000059749 7 6 -0.000347269 0.000508228 -0.000292864 8 1 -0.000102273 -0.000044681 -0.000038347 9 1 0.000048254 0.000130696 0.000042498 10 1 0.000073534 -0.000070939 0.000103739 11 8 0.001166583 -0.000064141 0.000184431 12 8 0.000328609 0.000326793 0.000225495 13 16 -0.004339146 -0.001539435 0.001834874 14 6 0.002098263 0.001851099 -0.001217155 15 1 -0.000034848 -0.000280196 -0.000466137 16 1 0.000211519 0.000027531 -0.000445679 17 6 -0.001001034 -0.000083584 -0.000369085 18 1 0.000078002 0.000111447 0.000074234 19 1 0.000171494 -0.000031483 -0.000084406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339146 RMS 0.000855540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012990076 RMS 0.002711030 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 20 21 22 DE= -4.75D-05 DEPred=-4.18D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 5.5519D-01 7.8894D-01 Trust test= 1.14D+00 RLast= 2.63D-01 DXMaxT set to 5.55D-01 ITU= 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.01557 0.01647 0.01829 0.01963 Eigenvalues --- 0.01979 0.02092 0.02107 0.02134 0.02224 Eigenvalues --- 0.02925 0.05027 0.05729 0.06046 0.10709 Eigenvalues --- 0.11244 0.12519 0.15601 0.15999 0.16003 Eigenvalues --- 0.16004 0.16441 0.16674 0.19176 0.22002 Eigenvalues --- 0.22654 0.23419 0.25022 0.26212 0.28879 Eigenvalues --- 0.34188 0.34582 0.34803 0.34836 0.34908 Eigenvalues --- 0.34993 0.35068 0.35324 0.36466 0.37477 Eigenvalues --- 0.39600 0.41263 0.41822 0.43923 0.46617 Eigenvalues --- 0.47277 0.49694 0.72806 1.00015 1.21078 Eigenvalues --- 6.25385 RFO step: Lambda=-1.33182540D-04 EMin= 1.46896297D-03 Quartic linear search produced a step of -0.19557. Iteration 1 RMS(Cart)= 0.01296558 RMS(Int)= 0.00010917 Iteration 2 RMS(Cart)= 0.00019461 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65928 -0.00266 0.00006 -0.00024 -0.00018 2.65911 R2 2.65693 -0.00080 -0.00043 0.00018 -0.00025 2.65669 R3 2.80806 0.00072 -0.00027 -0.00035 -0.00061 2.80744 R4 2.65411 -0.00094 -0.00030 -0.00051 -0.00081 2.65329 R5 2.83647 -0.00330 -0.00015 0.00021 0.00006 2.83652 R6 2.05681 -0.00003 -0.00002 0.00005 0.00003 2.05684 R7 2.63419 0.00091 0.00010 0.00040 0.00049 2.63468 R8 2.63443 0.00068 0.00013 0.00047 0.00060 2.63503 R9 2.05913 -0.00001 -0.00005 0.00007 0.00002 2.05916 R10 2.64737 0.00050 -0.00014 -0.00065 -0.00078 2.64659 R11 2.05687 -0.00003 -0.00002 -0.00002 -0.00004 2.05683 R12 2.05799 -0.00001 0.00001 -0.00003 -0.00002 2.05797 R13 3.15819 0.00003 0.00072 -0.00368 -0.00295 3.15523 R14 2.70693 -0.00225 0.00033 -0.00101 -0.00068 2.70625 R15 2.75646 -0.00038 -0.00012 0.00026 0.00014 2.75661 R16 2.09168 -0.00054 -0.00026 0.00024 -0.00002 2.09166 R17 2.08416 -0.00007 0.00007 0.00047 0.00054 2.08470 R18 2.09949 0.00011 -0.00018 0.00067 0.00049 2.09997 R19 2.09839 0.00004 -0.00006 -0.00021 -0.00027 2.09812 A1 2.09021 -0.00017 0.00015 -0.00136 -0.00121 2.08901 A2 2.08987 -0.00364 -0.00122 0.00481 0.00359 2.09346 A3 2.10288 0.00379 0.00102 -0.00329 -0.00227 2.10061 A4 2.08488 0.00245 0.00016 0.00063 0.00079 2.08567 A5 2.12690 -0.00853 -0.00176 0.00332 0.00156 2.12846 A6 2.07130 0.00610 0.00160 -0.00397 -0.00238 2.06893 A7 2.09039 0.00049 0.00017 0.00000 0.00017 2.09056 A8 2.09864 -0.00076 -0.00025 0.00113 0.00089 2.09953 A9 2.09414 0.00026 0.00007 -0.00113 -0.00106 2.09309 A10 2.10311 -0.00171 -0.00027 0.00043 0.00017 2.10328 A11 2.09069 0.00098 0.00012 0.00055 0.00066 2.09136 A12 2.08937 0.00074 0.00015 -0.00098 -0.00083 2.08854 A13 2.09379 -0.00015 0.00006 -0.00051 -0.00045 2.09335 A14 2.09668 -0.00006 -0.00012 -0.00020 -0.00032 2.09636 A15 2.09268 0.00021 0.00006 0.00071 0.00076 2.09345 A16 2.09568 0.00034 0.00013 -0.00031 -0.00018 2.09550 A17 2.09587 -0.00032 -0.00018 -0.00025 -0.00043 2.09544 A18 2.09161 -0.00003 0.00005 0.00057 0.00062 2.09223 A19 2.16272 -0.01266 -0.00059 -0.00017 -0.00076 2.16195 A20 1.97309 -0.00024 -0.00033 -0.00089 -0.00121 1.97188 A21 1.94160 0.00014 0.00040 -0.00220 -0.00180 1.93980 A22 1.96777 0.00010 -0.00016 -0.00256 -0.00273 1.96504 A23 1.85682 0.00013 -0.00003 -0.00067 -0.00071 1.85611 A24 2.02775 -0.01299 -0.00149 0.00095 -0.00054 2.02721 A25 1.93264 0.00350 0.00053 -0.00035 0.00018 1.93282 A26 1.95303 0.00258 0.00055 -0.00026 0.00030 1.95333 A27 1.81626 0.00197 0.00154 -0.00305 -0.00152 1.81474 A28 1.81731 0.00606 -0.00113 0.00320 0.00207 1.81938 A29 1.90765 -0.00083 0.00001 -0.00057 -0.00056 1.90709 D1 -0.00416 -0.00069 -0.00028 0.00096 0.00069 -0.00348 D2 3.12187 0.00012 -0.00044 -0.00101 -0.00145 3.12042 D3 3.11484 -0.00167 -0.00215 0.00924 0.00710 3.12193 D4 -0.04231 -0.00087 -0.00231 0.00727 0.00496 -0.03735 D5 3.13376 -0.00018 -0.00042 0.00033 -0.00009 3.13367 D6 -0.00364 0.00016 -0.00020 0.00011 -0.00009 -0.00373 D7 0.01493 0.00092 0.00150 -0.00811 -0.00661 0.00833 D8 -3.12247 0.00125 0.00173 -0.00834 -0.00660 -3.12907 D9 1.29816 0.00062 -0.00455 0.02355 0.01899 1.31715 D10 -2.90073 0.00095 -0.00442 0.01940 0.01498 -2.88575 D11 -1.86619 -0.00043 -0.00645 0.03191 0.02546 -1.84073 D12 0.21810 -0.00010 -0.00632 0.02776 0.02145 0.23955 D13 0.01001 0.00075 0.00053 -0.00140 -0.00087 0.00914 D14 -3.12814 0.00040 0.00005 -0.00018 -0.00013 -3.12827 D15 -3.11652 0.00010 0.00071 0.00045 0.00116 -3.11536 D16 0.02851 -0.00025 0.00023 0.00167 0.00190 0.03041 D17 0.51551 -0.00394 0.01471 -0.04047 -0.02577 0.48975 D18 -1.55097 -0.00016 0.01332 -0.03686 -0.02354 -1.57451 D19 2.59922 -0.00339 0.01254 -0.03570 -0.02316 2.57606 D20 -2.64152 -0.00317 0.01454 -0.04239 -0.02786 -2.66938 D21 1.57518 0.00061 0.01315 -0.03878 -0.02563 1.54955 D22 -0.55781 -0.00262 0.01237 -0.03762 -0.02525 -0.58306 D23 0.00569 0.00031 0.00043 -0.00076 -0.00033 0.00536 D24 3.14052 -0.00003 0.00015 0.00025 0.00040 3.14092 D25 -3.13170 0.00064 0.00065 -0.00098 -0.00033 -3.13203 D26 0.00313 0.00030 0.00038 0.00002 0.00040 0.00353 D27 -0.00803 -0.00028 -0.00030 0.00076 0.00046 -0.00757 D28 -3.14127 -0.00029 -0.00049 0.00112 0.00063 -3.14064 D29 3.13013 0.00007 0.00018 -0.00046 -0.00028 3.12985 D30 -0.00311 0.00006 -0.00001 -0.00009 -0.00011 -0.00322 D31 0.00013 -0.00024 -0.00018 0.00033 0.00015 0.00028 D32 -3.13472 0.00009 0.00009 -0.00067 -0.00058 -3.13530 D33 3.13339 -0.00023 0.00001 -0.00004 -0.00003 3.13336 D34 -0.00146 0.00010 0.00029 -0.00104 -0.00075 -0.00221 D35 1.28080 0.00086 0.01478 -0.02822 -0.01344 1.26737 D36 -0.01975 -0.00114 -0.02049 0.04852 0.02802 0.00827 D37 2.10945 -0.00309 -0.01960 0.04641 0.02681 2.13626 D38 -2.17567 -0.00087 -0.01943 0.04584 0.02641 -2.14927 Item Value Threshold Converged? Maximum Force 0.012990 0.000450 NO RMS Force 0.002711 0.000300 NO Maximum Displacement 0.039996 0.001800 NO RMS Displacement 0.013013 0.001200 NO Predicted change in Energy=-6.613040D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463124 -0.456742 0.644417 2 6 0 -0.668386 0.829899 0.112947 3 1 0 -1.323805 -2.417117 0.956334 4 6 0 -1.483745 -1.419180 0.552325 5 6 0 -1.890572 1.134880 -0.507246 6 6 0 -2.901113 0.177572 -0.589199 7 6 0 -2.696424 -1.102092 -0.058159 8 1 0 -2.050582 2.125651 -0.931661 9 1 0 -3.845725 0.420671 -1.072194 10 1 0 -3.484203 -1.850774 -0.127963 11 8 0 1.735626 1.458781 0.267838 12 8 0 2.036445 -0.750786 -1.090411 13 16 0 2.191658 -0.146927 0.228364 14 6 0 0.835398 -0.797919 1.280459 15 1 0 0.919735 -0.341804 2.285441 16 1 0 0.966118 -1.884323 1.420583 17 6 0 0.375880 1.904032 0.206864 18 1 0 0.246247 2.498756 1.136592 19 1 0 0.350373 2.584635 -0.669972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407138 0.000000 3 H 2.163593 3.418185 0.000000 4 C 1.405857 2.432328 1.088431 0.000000 5 C 2.428414 1.404063 3.883294 2.794892 0.000000 6 C 2.804987 2.429734 3.407196 2.421079 1.394398 7 C 2.428522 2.806208 2.154663 1.394212 2.419735 8 H 3.416548 2.163480 4.972873 3.884500 1.089660 9 H 3.893404 3.415774 4.304422 3.406327 2.156822 10 H 3.415672 3.895237 2.482693 2.156594 3.405531 11 O 2.940330 2.489730 4.985652 4.327579 3.722228 12 O 3.056786 3.356002 4.272834 3.941709 4.395144 13 S 2.704987 3.024460 4.247609 3.902840 4.341515 14 C 1.485635 2.504844 2.718275 2.508898 3.789791 15 H 2.149062 2.935089 3.332704 3.152958 4.228182 16 H 2.164059 3.427611 2.396485 2.640465 4.581789 17 C 2.543351 1.501024 4.703505 3.823779 2.497670 18 H 3.079028 2.160899 5.163658 4.322553 3.021317 19 H 3.411652 2.174840 5.519534 4.570397 2.673968 6 7 8 9 10 6 C 0.000000 7 C 1.400514 0.000000 8 H 2.153066 3.405648 0.000000 9 H 1.088427 2.160548 2.479766 0.000000 10 H 2.160305 1.089033 4.302691 2.486309 0.000000 11 O 4.886241 5.129075 4.027267 5.833081 6.193256 12 O 5.049014 4.856852 5.000288 5.997714 5.710852 13 S 5.168174 4.988765 4.950441 6.201903 5.936788 14 C 4.290538 3.789220 4.665792 5.378926 4.663808 15 H 4.809592 4.375740 5.026018 5.879174 5.243679 16 H 4.821421 4.026509 5.541969 5.889038 4.712162 17 C 3.788544 4.306515 2.689438 4.653848 5.395453 18 H 4.274590 4.801338 3.113247 5.093271 5.868029 19 H 4.046311 4.821746 2.458401 4.738329 5.888174 11 12 13 14 15 11 O 0.000000 12 O 2.611038 0.000000 13 S 1.669677 1.458734 0.000000 14 C 2.632206 2.658150 1.835792 0.000000 15 H 2.824626 3.579202 2.426382 1.106861 0.000000 16 H 3.619021 2.955605 2.437597 1.103176 1.769038 17 C 1.432087 3.389463 2.739332 2.943518 3.108060 18 H 2.013586 4.327109 3.407218 3.351993 3.137231 19 H 2.016422 3.760936 3.414493 3.934602 4.197938 16 17 18 19 16 H 0.000000 17 C 4.021583 0.000000 18 H 4.450870 1.111258 0.000000 19 H 4.972036 1.110276 1.811599 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.512880 -0.574561 0.469793 2 6 0 -0.638836 0.799011 0.191451 3 1 0 -1.520154 -2.489138 0.500230 4 6 0 -1.618037 -1.425216 0.292454 5 6 0 -1.867743 1.302192 -0.264606 6 6 0 -2.961760 0.453968 -0.431909 7 6 0 -2.835789 -0.912642 -0.152715 8 1 0 -1.967674 2.362808 -0.493657 9 1 0 -3.911159 0.850775 -0.786677 10 1 0 -3.689244 -1.575162 -0.289365 11 8 0 1.816130 1.207916 0.259958 12 8 0 1.831094 -0.733619 -1.485820 13 16 0 2.125567 -0.393258 -0.098252 14 6 0 0.789763 -1.121814 0.928863 15 1 0 0.980073 -0.863887 1.988295 16 1 0 0.833394 -2.222249 0.864537 17 6 0 0.499767 1.757079 0.388333 18 1 0 0.484626 2.180582 1.415616 19 1 0 0.476366 2.585920 -0.350035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9859255 0.7826004 0.6546705 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3459995602 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001408 0.000277 -0.000468 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772603561629E-01 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000414327 -0.000320544 0.000354022 2 6 -0.000027983 -0.000368244 0.000214632 3 1 -0.000043027 -0.000045715 -0.000109682 4 6 0.000422532 0.000304628 0.000089608 5 6 0.000345098 0.000366038 -0.000141169 6 6 -0.000228979 -0.000570702 -0.000017589 7 6 -0.000244891 0.000342196 -0.000195498 8 1 -0.000064768 -0.000016245 0.000002953 9 1 0.000022788 0.000113205 0.000066070 10 1 0.000063058 -0.000061828 0.000075397 11 8 0.000923352 0.000810120 0.000243150 12 8 0.000182003 0.000133773 -0.000243865 13 16 -0.000638254 -0.000591462 0.000305011 14 6 0.000246297 0.000440341 -0.000003083 15 1 0.000155641 -0.000058526 -0.000331080 16 1 -0.000049099 -0.000498683 0.000087009 17 6 -0.000828445 0.000014075 -0.000232717 18 1 0.000063393 0.000063785 0.000015498 19 1 0.000115611 -0.000056212 -0.000178667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923352 RMS 0.000317794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001606796 RMS 0.000254394 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 21 22 23 DE= -7.76D-05 DEPred=-6.61D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 9.3371D-01 2.7063D-01 Trust test= 1.17D+00 RLast= 9.02D-02 DXMaxT set to 5.55D-01 ITU= 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00061 0.01544 0.01677 0.01827 0.01965 Eigenvalues --- 0.01987 0.02092 0.02108 0.02133 0.02234 Eigenvalues --- 0.02878 0.05139 0.05736 0.06071 0.10727 Eigenvalues --- 0.11261 0.12835 0.15604 0.16000 0.16003 Eigenvalues --- 0.16010 0.16462 0.16685 0.19910 0.22002 Eigenvalues --- 0.22651 0.24020 0.25029 0.26816 0.29279 Eigenvalues --- 0.34319 0.34596 0.34803 0.34838 0.34911 Eigenvalues --- 0.34993 0.35069 0.35514 0.36600 0.38137 Eigenvalues --- 0.39669 0.41405 0.42041 0.44089 0.47247 Eigenvalues --- 0.47549 0.49486 0.72941 1.00421 1.22274 Eigenvalues --- 6.72563 RFO step: Lambda=-1.13045003D-04 EMin= 6.14526515D-04 Quartic linear search produced a step of 0.23473. Iteration 1 RMS(Cart)= 0.05090232 RMS(Int)= 0.00183877 Iteration 2 RMS(Cart)= 0.00425963 RMS(Int)= 0.00001904 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00001593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65911 0.00017 -0.00004 -0.00129 -0.00133 2.65777 R2 2.65669 -0.00032 -0.00006 0.00092 0.00087 2.65755 R3 2.80744 0.00023 -0.00014 -0.00019 -0.00034 2.80711 R4 2.65329 0.00002 -0.00019 0.00068 0.00049 2.65378 R5 2.83652 0.00014 0.00001 0.00118 0.00119 2.83771 R6 2.05684 -0.00001 0.00001 0.00018 0.00019 2.05703 R7 2.63468 0.00020 0.00012 0.00001 0.00012 2.63480 R8 2.63503 0.00028 0.00014 0.00010 0.00024 2.63527 R9 2.05916 -0.00001 0.00001 0.00016 0.00017 2.05933 R10 2.64659 -0.00025 -0.00018 -0.00069 -0.00088 2.64571 R11 2.05683 -0.00002 -0.00001 -0.00006 -0.00007 2.05676 R12 2.05797 -0.00001 0.00000 -0.00011 -0.00011 2.05786 R13 3.15523 0.00031 -0.00069 -0.00509 -0.00579 3.14945 R14 2.70625 0.00035 -0.00016 -0.00223 -0.00239 2.70386 R15 2.75661 0.00015 0.00003 0.00099 0.00102 2.75763 R16 2.09166 -0.00031 0.00000 0.00055 0.00054 2.09221 R17 2.08470 0.00050 0.00013 0.00122 0.00135 2.08605 R18 2.09997 0.00004 0.00011 0.00107 0.00119 2.10116 R19 2.09812 0.00010 -0.00006 0.00024 0.00017 2.09829 A1 2.08901 -0.00014 -0.00028 -0.00172 -0.00201 2.08699 A2 2.09346 0.00007 0.00084 0.00924 0.01005 2.10351 A3 2.10061 0.00007 -0.00053 -0.00737 -0.00793 2.09267 A4 2.08567 0.00011 0.00019 -0.00026 -0.00007 2.08560 A5 2.12846 0.00013 0.00037 0.01295 0.01331 2.14177 A6 2.06893 -0.00024 -0.00056 -0.01270 -0.01327 2.05566 A7 2.09056 0.00002 0.00004 -0.00049 -0.00045 2.09012 A8 2.09953 0.00013 0.00021 0.00231 0.00253 2.10205 A9 2.09309 -0.00015 -0.00025 -0.00183 -0.00208 2.09101 A10 2.10328 -0.00008 0.00004 0.00162 0.00166 2.10494 A11 2.09136 0.00010 0.00016 0.00010 0.00026 2.09162 A12 2.08854 -0.00003 -0.00020 -0.00173 -0.00192 2.08662 A13 2.09335 -0.00007 -0.00010 -0.00096 -0.00106 2.09229 A14 2.09636 -0.00007 -0.00008 -0.00017 -0.00025 2.09611 A15 2.09345 0.00014 0.00018 0.00114 0.00132 2.09476 A16 2.09550 0.00005 -0.00004 -0.00099 -0.00103 2.09447 A17 2.09544 -0.00014 -0.00010 -0.00008 -0.00018 2.09525 A18 2.09223 0.00009 0.00015 0.00107 0.00122 2.09345 A19 2.16195 -0.00161 -0.00018 -0.00021 -0.00039 2.16156 A20 1.97188 -0.00039 -0.00028 -0.00151 -0.00180 1.97008 A21 1.93980 0.00027 -0.00042 -0.00388 -0.00431 1.93549 A22 1.96504 -0.00018 -0.00064 -0.00396 -0.00461 1.96043 A23 1.85611 0.00001 -0.00017 -0.00058 -0.00077 1.85534 A24 2.02721 -0.00025 -0.00013 0.00776 0.00763 2.03485 A25 1.93282 0.00004 0.00004 -0.00072 -0.00067 1.93215 A26 1.95333 0.00017 0.00007 -0.00417 -0.00414 1.94919 A27 1.81474 -0.00014 -0.00036 -0.00980 -0.01014 1.80460 A28 1.81938 0.00016 0.00049 0.00670 0.00718 1.82655 A29 1.90709 0.00002 -0.00013 0.00004 -0.00009 1.90700 D1 -0.00348 -0.00010 0.00016 0.00182 0.00197 -0.00150 D2 3.12042 -0.00012 -0.00034 0.00037 0.00000 3.12042 D3 3.12193 -0.00030 0.00167 0.01267 0.01439 3.13632 D4 -0.03735 -0.00032 0.00116 0.01122 0.01242 -0.02494 D5 3.13367 -0.00007 -0.00002 -0.00034 -0.00038 3.13329 D6 -0.00373 0.00001 -0.00002 -0.00059 -0.00062 -0.00435 D7 0.00833 0.00013 -0.00155 -0.01139 -0.01288 -0.00456 D8 -3.12907 0.00021 -0.00155 -0.01164 -0.01313 3.14098 D9 1.31715 -0.00004 0.00446 0.04316 0.04760 1.36475 D10 -2.88575 0.00003 0.00352 0.03707 0.04058 -2.84517 D11 -1.84073 -0.00025 0.00598 0.05414 0.06011 -1.78062 D12 0.23955 -0.00017 0.00503 0.04804 0.05310 0.29265 D13 0.00914 0.00012 -0.00020 -0.00197 -0.00217 0.00697 D14 -3.12827 0.00001 -0.00003 -0.00095 -0.00098 -3.12925 D15 -3.11536 0.00013 0.00027 -0.00083 -0.00056 -3.11592 D16 0.03041 0.00003 0.00045 0.00019 0.00063 0.03104 D17 0.48975 -0.00036 -0.00605 -0.10258 -0.10862 0.38112 D18 -1.57451 -0.00003 -0.00553 -0.09456 -0.10008 -1.67459 D19 2.57606 -0.00020 -0.00544 -0.09117 -0.09661 2.47946 D20 -2.66938 -0.00038 -0.00654 -0.10390 -0.11044 -2.77982 D21 1.54955 -0.00004 -0.00602 -0.09588 -0.10190 1.44766 D22 -0.58306 -0.00022 -0.00593 -0.09249 -0.09842 -0.68149 D23 0.00536 0.00006 -0.00008 -0.00050 -0.00056 0.00480 D24 3.14092 0.00001 0.00009 0.00073 0.00082 -3.14144 D25 -3.13203 0.00014 -0.00008 -0.00076 -0.00081 -3.13284 D26 0.00353 0.00009 0.00009 0.00047 0.00057 0.00410 D27 -0.00757 -0.00004 0.00011 0.00090 0.00100 -0.00657 D28 -3.14064 -0.00010 0.00015 -0.00001 0.00013 -3.14051 D29 3.12985 0.00006 -0.00006 -0.00012 -0.00018 3.12967 D30 -0.00322 0.00001 -0.00003 -0.00103 -0.00105 -0.00427 D31 0.00028 -0.00004 0.00003 0.00035 0.00038 0.00066 D32 -3.13530 0.00001 -0.00014 -0.00087 -0.00100 -3.13629 D33 3.13336 0.00001 -0.00001 0.00125 0.00124 3.13460 D34 -0.00221 0.00006 -0.00018 0.00003 -0.00014 -0.00235 D35 1.26737 0.00067 -0.00315 -0.08453 -0.08769 1.17968 D36 0.00827 0.00029 0.00658 0.14007 0.14668 0.15495 D37 2.13626 0.00008 0.00629 0.13662 0.14292 2.27918 D38 -2.14927 0.00011 0.00620 0.13543 0.14159 -2.00767 Item Value Threshold Converged? Maximum Force 0.001607 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.166352 0.001800 NO RMS Displacement 0.052703 0.001200 NO Predicted change in Energy=-5.474740D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460013 -0.466905 0.632763 2 6 0 -0.663840 0.820859 0.105343 3 1 0 -1.332452 -2.421135 0.952018 4 6 0 -1.489818 -1.421190 0.551711 5 6 0 -1.893089 1.134866 -0.496712 6 6 0 -2.911967 0.185361 -0.567642 7 6 0 -2.708800 -1.096274 -0.042021 8 1 0 -2.052964 2.127304 -0.917500 9 1 0 -3.861092 0.437267 -1.037002 10 1 0 -3.501933 -1.840111 -0.101245 11 8 0 1.730794 1.475449 0.355868 12 8 0 2.107982 -0.674070 -1.070787 13 16 0 2.222566 -0.114758 0.272167 14 6 0 0.833677 -0.825690 1.268548 15 1 0 0.896482 -0.415326 2.294917 16 1 0 0.966043 -1.917559 1.362729 17 6 0 0.376555 1.901313 0.177187 18 1 0 0.196782 2.562537 1.052832 19 1 0 0.394890 2.515278 -0.747816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406433 0.000000 3 H 2.163813 3.416786 0.000000 4 C 1.406317 2.430693 1.088531 0.000000 5 C 2.427981 1.404322 3.880499 2.791996 0.000000 6 C 2.806867 2.431221 3.405592 2.420013 1.394526 7 C 2.430737 2.806951 2.153534 1.394276 2.418701 8 H 3.416244 2.163947 4.970164 3.881690 1.089750 9 H 3.895251 3.416798 4.303566 3.405996 2.156755 10 H 3.417270 3.895922 2.480645 2.156490 3.405182 11 O 2.940926 2.495100 4.992218 4.336037 3.738370 12 O 3.088624 3.361710 4.356668 4.016821 4.428360 13 S 2.729518 3.038841 4.291821 3.945467 4.369365 14 C 1.485457 2.511320 2.708828 2.503419 3.794097 15 H 2.146042 2.959222 3.285543 3.121692 4.240046 16 H 2.161223 3.425854 2.388587 2.633513 4.577057 17 C 2.552617 1.501654 4.712179 3.829183 2.488546 18 H 3.128156 2.161446 5.213992 4.354977 2.967640 19 H 3.395626 2.172520 5.499211 4.553754 2.683922 6 7 8 9 10 6 C 0.000000 7 C 1.400050 0.000000 8 H 2.152075 3.404120 0.000000 9 H 1.088390 2.160904 2.477868 0.000000 10 H 2.160584 1.088972 4.301879 2.488189 0.000000 11 O 4.906366 5.146074 4.045145 5.855518 6.211547 12 O 5.117779 4.943481 5.018432 6.071742 5.811265 13 S 5.211408 5.037903 4.972153 6.247363 5.990506 14 C 4.292280 3.786813 4.672438 5.380657 4.658636 15 H 4.802015 4.350061 5.048150 5.870529 5.207462 16 H 4.815347 4.018993 5.538480 5.882614 4.702343 17 C 3.783336 4.307319 2.674317 4.644925 5.396151 18 H 4.235708 4.798751 3.022084 5.034930 5.864784 19 H 4.049231 4.813974 2.484211 4.745012 5.879855 11 12 13 14 15 11 O 0.000000 12 O 2.607307 0.000000 13 S 1.666615 1.459275 0.000000 14 C 2.633069 2.668207 1.851274 0.000000 15 H 2.833906 3.586453 2.437285 1.107148 0.000000 16 H 3.620928 2.961805 2.453216 1.103888 1.769327 17 C 1.430822 3.344828 2.735201 2.972638 3.181497 18 H 2.005172 4.317183 3.446905 3.454310 3.301519 19 H 2.020891 3.634686 3.361228 3.926873 4.254205 16 17 18 19 16 H 0.000000 17 C 4.041880 0.000000 18 H 4.556212 1.111886 0.000000 19 H 4.942739 1.110369 1.812130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.523846 -0.592882 0.434264 2 6 0 -0.642615 0.784848 0.177733 3 1 0 -1.550271 -2.497664 0.452876 4 6 0 -1.640967 -1.429730 0.262638 5 6 0 -1.875521 1.305099 -0.248179 6 6 0 -2.980654 0.470101 -0.409928 7 6 0 -2.862095 -0.901234 -0.153948 8 1 0 -1.970802 2.369878 -0.459658 9 1 0 -3.932032 0.881918 -0.741410 10 1 0 -3.723082 -1.555050 -0.284668 11 8 0 1.813953 1.189098 0.343207 12 8 0 1.891763 -0.664177 -1.489104 13 16 0 2.149024 -0.387808 -0.079522 14 6 0 0.771211 -1.168516 0.879300 15 1 0 0.941635 -0.972080 1.955471 16 1 0 0.807680 -2.264757 0.754821 17 6 0 0.496118 1.746022 0.363190 18 1 0 0.438616 2.236029 1.359622 19 1 0 0.508356 2.525036 -0.427953 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094308 0.7714831 0.6461196 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9160656734 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.010047 0.002926 0.000012 Ang= -1.20 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) = -0.772290507211E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341841 -0.000126995 0.000355913 2 6 0.000272038 0.000030742 0.000520840 3 1 0.000001964 -0.000021183 -0.000046680 4 6 0.000082371 0.000050449 -0.000183895 5 6 -0.000282863 0.000059222 -0.000617398 6 6 -0.000048251 -0.000133522 -0.000096372 7 6 0.000012485 0.000082023 0.000002267 8 1 -0.000031296 0.000008247 0.000076521 9 1 0.000016562 0.000064950 0.000086774 10 1 0.000050930 -0.000030435 0.000030498 11 8 0.001191215 0.001515514 0.000684589 12 8 0.000424116 0.000196652 0.000140940 13 16 -0.006335276 -0.003899301 0.002894488 14 6 0.003779246 0.001872141 -0.002031175 15 1 0.000544193 0.000080727 -0.000910634 16 1 0.000565197 0.000310045 -0.000392939 17 6 -0.000667061 -0.000011385 -0.000162157 18 1 0.000085801 0.000040138 -0.000011736 19 1 -0.000003213 -0.000088030 -0.000339842 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335276 RMS 0.001281010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021166808 RMS 0.004381449 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 24 23 DE= 3.13D-05 DEPred=-5.47D-05 R=-5.72D-01 Trust test=-5.72D-01 RLast= 3.81D-01 DXMaxT set to 2.78D-01 ITU= -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.47803. Iteration 1 RMS(Cart)= 0.02612273 RMS(Int)= 0.00042565 Iteration 2 RMS(Cart)= 0.00093936 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65777 -0.00404 0.00064 0.00000 0.00064 2.65841 R2 2.65755 -0.00061 -0.00042 0.00000 -0.00042 2.65714 R3 2.80711 0.00228 0.00016 0.00000 0.00016 2.80727 R4 2.65378 -0.00058 -0.00023 0.00000 -0.00023 2.65355 R5 2.83771 -0.00514 -0.00057 0.00000 -0.00057 2.83715 R6 2.05703 0.00000 -0.00009 0.00000 -0.00009 2.05694 R7 2.63480 0.00106 -0.00006 0.00000 -0.00006 2.63474 R8 2.63527 0.00054 -0.00012 0.00000 -0.00011 2.63516 R9 2.05933 -0.00002 -0.00008 0.00000 -0.00008 2.05925 R10 2.64571 0.00159 0.00042 0.00000 0.00042 2.64613 R11 2.05676 -0.00004 0.00003 0.00000 0.00003 2.05679 R12 2.05786 -0.00002 0.00005 0.00000 0.00005 2.05791 R13 3.14945 0.00164 0.00277 0.00000 0.00277 3.15221 R14 2.70386 -0.00335 0.00114 0.00000 0.00114 2.70500 R15 2.75763 -0.00024 -0.00049 0.00000 -0.00049 2.75714 R16 2.09221 -0.00078 -0.00026 0.00000 -0.00026 2.09195 R17 2.08605 -0.00027 -0.00064 0.00000 -0.00064 2.08540 R18 2.10116 0.00000 -0.00057 0.00000 -0.00057 2.10059 R19 2.09829 0.00023 -0.00008 0.00000 -0.00008 2.09821 A1 2.08699 0.00008 0.00096 0.00000 0.00097 2.08796 A2 2.10351 -0.00678 -0.00481 0.00000 -0.00480 2.09871 A3 2.09267 0.00669 0.00379 0.00000 0.00380 2.09647 A4 2.08560 0.00358 0.00003 0.00000 0.00003 2.08563 A5 2.14177 -0.01437 -0.00636 0.00000 -0.00636 2.13541 A6 2.05566 0.01081 0.00634 0.00000 0.00634 2.06200 A7 2.09012 0.00078 0.00021 0.00000 0.00022 2.09033 A8 2.10205 -0.00151 -0.00121 0.00000 -0.00121 2.10084 A9 2.09101 0.00074 0.00099 0.00000 0.00099 2.09200 A10 2.10494 -0.00279 -0.00079 0.00000 -0.00079 2.10414 A11 2.09162 0.00140 -0.00012 0.00000 -0.00012 2.09149 A12 2.08662 0.00139 0.00092 0.00000 0.00092 2.08754 A13 2.09229 -0.00002 0.00051 0.00000 0.00051 2.09279 A14 2.09611 -0.00004 0.00012 0.00000 0.00012 2.09623 A15 2.09476 0.00006 -0.00063 0.00000 -0.00063 2.09413 A16 2.09447 0.00065 0.00049 0.00000 0.00049 2.09496 A17 2.09525 -0.00039 0.00009 0.00000 0.00009 2.09534 A18 2.09345 -0.00026 -0.00058 0.00000 -0.00058 2.09287 A19 2.16156 -0.01861 0.00019 0.00000 0.00019 2.16175 A20 1.97008 0.00007 0.00086 0.00000 0.00086 1.97094 A21 1.93549 0.00080 0.00206 0.00000 0.00207 1.93755 A22 1.96043 0.00082 0.00220 0.00000 0.00221 1.96264 A23 1.85534 0.00005 0.00037 0.00000 0.00037 1.85571 A24 2.03485 -0.02117 -0.00365 0.00000 -0.00365 2.03120 A25 1.93215 0.00610 0.00032 0.00000 0.00032 1.93247 A26 1.94919 0.00349 0.00198 0.00000 0.00199 1.95118 A27 1.80460 0.00336 0.00485 0.00000 0.00484 1.80945 A28 1.82655 0.01000 -0.00343 0.00000 -0.00343 1.82312 A29 1.90700 -0.00125 0.00004 0.00000 0.00004 1.90704 D1 -0.00150 -0.00120 -0.00094 0.00000 -0.00094 -0.00244 D2 3.12042 0.00010 0.00000 0.00000 0.00000 3.12043 D3 3.13632 -0.00305 -0.00688 0.00000 -0.00689 3.12943 D4 -0.02494 -0.00175 -0.00594 0.00000 -0.00595 -0.03088 D5 3.13329 -0.00023 0.00018 0.00000 0.00018 3.13348 D6 -0.00435 0.00036 0.00030 0.00000 0.00030 -0.00405 D7 -0.00456 0.00164 0.00616 0.00000 0.00615 0.00159 D8 3.14098 0.00223 0.00628 0.00000 0.00626 -3.13594 D9 1.36475 0.00035 -0.02275 0.00000 -0.02275 1.34200 D10 -2.84517 0.00149 -0.01940 0.00000 -0.01940 -2.86457 D11 -1.78062 -0.00152 -0.02874 0.00000 -0.02874 -1.80935 D12 0.29265 -0.00038 -0.02538 0.00000 -0.02539 0.26726 D13 0.00697 0.00123 0.00104 0.00000 0.00103 0.00800 D14 -3.12925 0.00060 0.00047 0.00000 0.00047 -3.12879 D15 -3.11592 0.00027 0.00027 0.00000 0.00027 -3.11565 D16 0.03104 -0.00036 -0.00030 0.00000 -0.00030 0.03074 D17 0.38112 -0.00590 0.05193 0.00000 0.05192 0.43305 D18 -1.67459 -0.00037 0.04784 0.00000 0.04784 -1.62675 D19 2.47946 -0.00550 0.04618 0.00000 0.04618 2.52564 D20 -2.77982 -0.00470 0.05279 0.00000 0.05279 -2.72702 D21 1.44766 0.00084 0.04871 0.00000 0.04871 1.49637 D22 -0.68149 -0.00429 0.04705 0.00000 0.04705 -0.63443 D23 0.00480 0.00044 0.00027 0.00000 0.00026 0.00507 D24 -3.14144 -0.00012 -0.00039 0.00000 -0.00039 3.14135 D25 -3.13284 0.00103 0.00039 0.00000 0.00038 -3.13246 D26 0.00410 0.00047 -0.00027 0.00000 -0.00028 0.00383 D27 -0.00657 -0.00041 -0.00048 0.00000 -0.00047 -0.00704 D28 -3.14051 -0.00047 -0.00006 0.00000 -0.00006 -3.14057 D29 3.12967 0.00022 0.00009 0.00000 0.00009 3.12976 D30 -0.00427 0.00016 0.00050 0.00000 0.00050 -0.00377 D31 0.00066 -0.00042 -0.00018 0.00000 -0.00018 0.00048 D32 -3.13629 0.00015 0.00048 0.00000 0.00047 -3.13582 D33 3.13460 -0.00036 -0.00059 0.00000 -0.00059 3.13401 D34 -0.00235 0.00021 0.00007 0.00000 0.00006 -0.00229 D35 1.17968 0.00108 0.04192 0.00000 0.04192 1.22160 D36 0.15495 -0.00326 -0.07012 0.00000 -0.07013 0.08483 D37 2.27918 -0.00554 -0.06832 0.00000 -0.06832 2.21086 D38 -2.00767 -0.00178 -0.06769 0.00000 -0.06768 -2.07535 Item Value Threshold Converged? Maximum Force 0.021167 0.000450 NO RMS Force 0.004381 0.000300 NO Maximum Displacement 0.078375 0.001800 NO RMS Displacement 0.025673 0.001200 NO Predicted change in Energy=-7.617133D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461143 -0.461757 0.638345 2 6 0 -0.665872 0.825468 0.109064 3 1 0 -1.327607 -2.419135 0.953852 4 6 0 -1.486377 -1.420151 0.551833 5 6 0 -1.891792 1.134951 -0.501767 6 6 0 -2.906505 0.181507 -0.578149 7 6 0 -2.702388 -1.099185 -0.050013 8 1 0 -2.051902 2.126590 -0.924235 9 1 0 -3.853512 0.429043 -1.054108 10 1 0 -3.492826 -1.845496 -0.114431 11 8 0 1.733979 1.466798 0.314393 12 8 0 2.071115 -0.712049 -1.080711 13 16 0 2.205739 -0.131933 0.251232 14 6 0 0.834896 -0.811926 1.274349 15 1 0 0.907878 -0.379620 2.290842 16 1 0 0.966618 -1.901416 1.390438 17 6 0 0.376210 1.903110 0.191604 18 1 0 0.219991 2.533022 1.094062 19 1 0 0.373298 2.549393 -0.711242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406770 0.000000 3 H 2.163708 3.417457 0.000000 4 C 1.406097 2.431477 1.088483 0.000000 5 C 2.428186 1.404198 3.881837 2.793382 0.000000 6 C 2.805966 2.430511 3.406360 2.420523 1.394466 7 C 2.429677 2.806598 2.154074 1.394245 2.419196 8 H 3.416388 2.163724 4.971461 3.883035 1.089707 9 H 3.894366 3.416309 4.303977 3.406155 2.156788 10 H 3.416506 3.895596 2.481625 2.156540 3.405350 11 O 2.939869 2.492539 4.988255 4.331460 3.731280 12 O 3.070852 3.357175 4.313340 3.977733 4.410353 13 S 2.714940 3.030343 4.267259 3.921937 4.354510 14 C 1.485542 2.508237 2.713348 2.506048 3.792063 15 H 2.147489 2.947725 3.308256 3.136768 4.234471 16 H 2.162583 3.426783 2.392093 2.636676 4.579353 17 C 2.548202 1.501353 4.708058 3.826625 2.492923 18 H 3.104887 2.161183 5.190238 4.339733 2.993476 19 H 3.403631 2.173636 5.509254 4.561911 2.678648 6 7 8 9 10 6 C 0.000000 7 C 1.400272 0.000000 8 H 2.152549 3.404852 0.000000 9 H 1.088408 2.160734 2.478776 0.000000 10 H 2.160451 1.089001 4.302268 2.487291 0.000000 11 O 4.897214 5.137938 4.037626 5.845493 6.202796 12 O 5.082098 4.898831 5.008156 6.033573 5.759847 13 S 5.188560 5.011590 4.960862 6.223594 5.961850 14 C 4.291473 3.787985 4.669287 5.379859 4.661132 15 H 4.805777 4.362499 5.037668 5.874815 5.224972 16 H 4.818193 4.022447 5.540217 5.885617 4.706846 17 C 3.785850 4.306961 2.681561 4.649217 5.395845 18 H 4.254514 4.800222 3.065976 5.063081 5.866591 19 H 4.047433 4.817591 2.470977 4.741241 5.883719 11 12 13 14 15 11 O 0.000000 12 O 2.609090 0.000000 13 S 1.668079 1.459016 0.000000 14 C 2.631054 2.661676 1.840752 0.000000 15 H 2.828082 3.582038 2.430185 1.107011 0.000000 16 H 3.618229 2.956532 2.442188 1.103548 1.769193 17 C 1.431427 3.366088 2.737176 2.958741 3.146478 18 H 2.009197 4.322821 3.428635 3.405772 3.223190 19 H 2.018760 3.695415 3.387285 3.931171 4.228167 16 17 18 19 16 H 0.000000 17 C 4.032394 0.000000 18 H 4.506610 1.111586 0.000000 19 H 4.957700 1.110324 1.811875 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.517545 -0.583623 0.451668 2 6 0 -0.640387 0.792042 0.184351 3 1 0 -1.533994 -2.493558 0.476432 4 6 0 -1.628625 -1.427594 0.277530 5 6 0 -1.871702 1.303548 -0.256101 6 6 0 -2.971199 0.461714 -0.420285 7 6 0 -2.848452 -0.907291 -0.152849 8 1 0 -1.969705 2.366273 -0.476263 9 1 0 -3.921885 0.865905 -0.763004 10 1 0 -3.705591 -1.565660 -0.286219 11 8 0 1.815931 1.198415 0.303152 12 8 0 1.860189 -0.697930 -1.488291 13 16 0 2.136065 -0.391030 -0.088851 14 6 0 0.781465 -1.145052 0.903560 15 1 0 0.961494 -0.918770 1.972138 16 1 0 0.821785 -2.243721 0.808082 17 6 0 0.497935 1.752237 0.374902 18 1 0 0.460384 2.210949 1.386731 19 1 0 0.492584 2.555302 -0.391829 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9979400 0.7773866 0.6506048 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1587334834 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.005061 0.001391 -0.000020 Ang= -0.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004981 -0.001534 -0.000034 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772957030188E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000243685 -0.000239190 0.000366475 2 6 0.000135209 -0.000162050 0.000363839 3 1 -0.000020850 -0.000033411 -0.000076120 4 6 0.000254553 0.000179743 -0.000048669 5 6 0.000021618 0.000203231 -0.000387126 6 6 -0.000133206 -0.000346839 -0.000052634 7 6 -0.000115362 0.000209930 -0.000095758 8 1 -0.000046186 -0.000002419 0.000041241 9 1 0.000017736 0.000088425 0.000075681 10 1 0.000056686 -0.000046285 0.000051301 11 8 0.001012654 0.001227187 0.000428858 12 8 0.000253531 0.000139181 -0.000121692 13 16 -0.002599640 -0.001855540 0.001283810 14 6 0.001525865 0.000842764 -0.000785701 15 1 0.000330678 0.000021621 -0.000552396 16 1 0.000170012 -0.000219489 -0.000062626 17 6 -0.000738306 0.000010781 -0.000167345 18 1 0.000068123 0.000051818 -0.000002008 19 1 0.000050570 -0.000069458 -0.000259131 ------------------------------------------------------------------- Cartesian Forces: Max 0.002599640 RMS 0.000598673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007831675 RMS 0.001623842 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 21 22 24 23 25 ITU= 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01525 0.01670 0.01786 0.01964 Eigenvalues --- 0.01983 0.02091 0.02107 0.02132 0.02201 Eigenvalues --- 0.02829 0.04999 0.05674 0.06104 0.10741 Eigenvalues --- 0.11243 0.13053 0.14899 0.16000 0.16002 Eigenvalues --- 0.16007 0.16459 0.16718 0.19069 0.22001 Eigenvalues --- 0.22636 0.24040 0.24833 0.27025 0.27422 Eigenvalues --- 0.34147 0.34646 0.34803 0.34810 0.34899 Eigenvalues --- 0.34999 0.35070 0.35244 0.35971 0.37912 Eigenvalues --- 0.39761 0.41090 0.41393 0.42945 0.46562 Eigenvalues --- 0.47284 0.49149 0.72822 1.00444 1.22129 Eigenvalues --- 8.22555 RFO step: Lambda=-6.59947085D-05 EMin= 7.54654817D-04 Quartic linear search produced a step of 0.00166. Iteration 1 RMS(Cart)= 0.02343248 RMS(Int)= 0.00035797 Iteration 2 RMS(Cart)= 0.00070889 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65841 -0.00125 0.00000 -0.00012 -0.00012 2.65829 R2 2.65714 -0.00039 0.00000 -0.00044 -0.00044 2.65670 R3 2.80727 0.00102 0.00000 0.00051 0.00051 2.80778 R4 2.65355 -0.00011 0.00000 0.00014 0.00014 2.65369 R5 2.83715 -0.00165 0.00000 0.00067 0.00068 2.83782 R6 2.05694 0.00000 0.00000 0.00015 0.00015 2.05709 R7 2.63474 0.00046 0.00000 0.00088 0.00088 2.63562 R8 2.63516 0.00033 0.00000 0.00109 0.00109 2.63625 R9 2.05925 -0.00001 0.00000 0.00001 0.00001 2.05925 R10 2.64613 0.00042 0.00000 -0.00121 -0.00121 2.64492 R11 2.05679 -0.00003 0.00000 -0.00012 -0.00012 2.05667 R12 2.05791 -0.00001 0.00000 -0.00005 -0.00005 2.05786 R13 3.15221 0.00094 -0.00001 0.00028 0.00027 3.15248 R14 2.70500 -0.00098 0.00000 0.00105 0.00104 2.70605 R15 2.75714 0.00003 0.00000 0.00076 0.00076 2.75790 R16 2.09195 -0.00048 0.00000 -0.00041 -0.00041 2.09154 R17 2.08540 0.00023 0.00000 0.00248 0.00248 2.08788 R18 2.10059 0.00002 0.00000 0.00023 0.00023 2.10082 R19 2.09821 0.00017 0.00000 0.00060 0.00060 2.09881 A1 2.08796 -0.00004 0.00000 -0.00154 -0.00154 2.08642 A2 2.09871 -0.00233 0.00001 0.00423 0.00424 2.10295 A3 2.09647 0.00236 -0.00001 -0.00267 -0.00268 2.09380 A4 2.08563 0.00126 0.00000 0.00065 0.00065 2.08628 A5 2.13541 -0.00484 0.00001 0.00561 0.00562 2.14103 A6 2.06200 0.00359 -0.00001 -0.00629 -0.00631 2.05570 A7 2.09033 0.00028 0.00000 0.00058 0.00058 2.09091 A8 2.10084 -0.00045 0.00000 0.00147 0.00147 2.10231 A9 2.09200 0.00017 0.00000 -0.00205 -0.00205 2.08995 A10 2.10414 -0.00101 0.00000 0.00033 0.00034 2.10448 A11 2.09149 0.00054 0.00000 0.00098 0.00098 2.09247 A12 2.08754 0.00047 0.00000 -0.00131 -0.00131 2.08622 A13 2.09279 -0.00004 0.00000 -0.00069 -0.00069 2.09210 A14 2.09623 -0.00006 0.00000 -0.00098 -0.00098 2.09525 A15 2.09413 0.00009 0.00000 0.00168 0.00168 2.09582 A16 2.09496 0.00026 0.00000 -0.00023 -0.00023 2.09473 A17 2.09534 -0.00022 0.00000 -0.00128 -0.00128 2.09406 A18 2.09287 -0.00004 0.00000 0.00151 0.00151 2.09438 A19 2.16175 -0.00783 0.00000 -0.00295 -0.00296 2.15879 A20 1.97094 -0.00021 0.00000 -0.00515 -0.00515 1.96579 A21 1.93755 0.00049 0.00000 -0.00092 -0.00092 1.93663 A22 1.96264 0.00020 0.00000 -0.00306 -0.00307 1.95957 A23 1.85571 0.00001 0.00000 -0.00033 -0.00033 1.85538 A24 2.03120 -0.00751 0.00001 0.00166 0.00167 2.03287 A25 1.93247 0.00213 0.00000 0.00186 0.00186 1.93433 A26 1.95118 0.00130 0.00000 -0.00240 -0.00240 1.94878 A27 1.80945 0.00100 -0.00001 -0.00349 -0.00350 1.80595 A28 1.82312 0.00367 0.00001 0.00113 0.00113 1.82426 A29 1.90704 -0.00041 0.00000 0.00120 0.00120 1.90824 D1 -0.00244 -0.00052 0.00000 0.00192 0.00192 -0.00052 D2 3.12043 -0.00006 0.00000 -0.00035 -0.00036 3.12006 D3 3.12943 -0.00134 0.00001 0.00443 0.00445 3.13388 D4 -0.03088 -0.00088 0.00001 0.00216 0.00216 -0.02872 D5 3.13348 -0.00013 0.00000 -0.00349 -0.00350 3.12998 D6 -0.00405 0.00015 0.00000 -0.00265 -0.00265 -0.00670 D7 0.00159 0.00072 -0.00001 -0.00604 -0.00605 -0.00446 D8 -3.13594 0.00100 -0.00001 -0.00519 -0.00520 -3.14114 D9 1.34200 0.00007 0.00004 0.02527 0.02530 1.36731 D10 -2.86457 0.00055 0.00004 0.02218 0.02221 -2.84235 D11 -1.80935 -0.00077 0.00005 0.02780 0.02785 -1.78150 D12 0.26726 -0.00029 0.00005 0.02471 0.02476 0.29202 D13 0.00800 0.00054 0.00000 -0.00019 -0.00019 0.00781 D14 -3.12879 0.00023 0.00000 -0.00077 -0.00077 -3.12955 D15 -3.11565 0.00019 0.00000 0.00186 0.00186 -3.11380 D16 0.03074 -0.00013 0.00000 0.00128 0.00128 0.03202 D17 0.43305 -0.00246 -0.00009 -0.04424 -0.04433 0.38872 D18 -1.62675 -0.00020 -0.00009 -0.04222 -0.04231 -1.66906 D19 2.52564 -0.00209 -0.00008 -0.04340 -0.04349 2.48215 D20 -2.72702 -0.00202 -0.00010 -0.04641 -0.04651 -2.77353 D21 1.49637 0.00023 -0.00009 -0.04440 -0.04449 1.45188 D22 -0.63443 -0.00165 -0.00009 -0.04558 -0.04566 -0.68010 D23 0.00507 0.00021 0.00000 0.00163 0.00163 0.00669 D24 3.14135 -0.00004 0.00000 0.00222 0.00223 -3.13960 D25 -3.13246 0.00048 0.00000 0.00247 0.00247 -3.12999 D26 0.00383 0.00024 0.00000 0.00307 0.00307 0.00689 D27 -0.00704 -0.00019 0.00000 -0.00083 -0.00084 -0.00788 D28 -3.14057 -0.00024 0.00000 -0.00274 -0.00274 3.13988 D29 3.12976 0.00013 0.00000 -0.00025 -0.00025 3.12950 D30 -0.00377 0.00007 0.00000 -0.00216 -0.00216 -0.00593 D31 0.00048 -0.00019 0.00000 0.00012 0.00013 0.00060 D32 -3.13582 0.00006 0.00000 -0.00047 -0.00047 -3.13629 D33 3.13401 -0.00013 0.00000 0.00202 0.00202 3.13603 D34 -0.00229 0.00012 0.00000 0.00143 0.00143 -0.00086 D35 1.22160 0.00077 -0.00008 -0.02819 -0.02826 1.19334 D36 0.08483 -0.00088 0.00013 0.05747 0.05760 0.14243 D37 2.21086 -0.00191 0.00012 0.05825 0.05837 2.26923 D38 -2.07535 -0.00056 0.00012 0.05862 0.05874 -2.01661 Item Value Threshold Converged? Maximum Force 0.007832 0.000450 NO RMS Force 0.001624 0.000300 NO Maximum Displacement 0.071084 0.001800 NO RMS Displacement 0.023708 0.001200 NO Predicted change in Energy=-3.391172D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459726 -0.465774 0.634179 2 6 0 -0.664027 0.821570 0.105192 3 1 0 -1.330996 -2.421225 0.949846 4 6 0 -1.488437 -1.420438 0.551585 5 6 0 -1.892532 1.134931 -0.498595 6 6 0 -2.911534 0.184756 -0.568933 7 6 0 -2.707861 -1.096023 -0.042534 8 1 0 -2.052997 2.126843 -0.920295 9 1 0 -3.860854 0.437388 -1.037401 10 1 0 -3.500079 -1.840917 -0.100719 11 8 0 1.730992 1.474324 0.351839 12 8 0 2.102502 -0.676985 -1.069573 13 16 0 2.214337 -0.120489 0.274937 14 6 0 0.835273 -0.823235 1.268877 15 1 0 0.899408 -0.414136 2.295286 16 1 0 0.968659 -1.916084 1.361628 17 6 0 0.375566 1.902737 0.179074 18 1 0 0.198498 2.562098 1.056446 19 1 0 0.393609 2.517872 -0.745482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406705 0.000000 3 H 2.163919 3.416725 0.000000 4 C 1.405862 2.430127 1.088565 0.000000 5 C 2.428655 1.404272 3.880664 2.792146 0.000000 6 C 2.807495 2.431309 3.405279 2.420209 1.395043 7 C 2.430897 2.806465 2.153308 1.394710 2.418659 8 H 3.417099 2.164394 4.970275 3.881798 1.089710 9 H 3.895837 3.416551 4.303603 3.406575 2.156657 10 H 3.416846 3.895437 2.478984 2.156155 3.405610 11 O 2.939888 2.494602 4.990860 4.334082 3.737426 12 O 3.084217 3.358485 4.348487 4.009454 4.423726 13 S 2.720090 3.033358 4.279985 3.934073 4.363577 14 C 1.485814 2.511463 2.710733 2.504154 3.794640 15 H 2.146902 2.961048 3.288361 3.123289 4.242677 16 H 2.161682 3.426229 2.390219 2.634228 4.577722 17 C 2.552387 1.501710 4.712016 3.828415 2.488580 18 H 3.127231 2.162930 5.213849 4.354448 2.971088 19 H 3.396143 2.172482 5.499371 4.553544 2.683266 6 7 8 9 10 6 C 0.000000 7 C 1.399634 0.000000 8 H 2.152264 3.403848 0.000000 9 H 1.088344 2.161135 2.477159 0.000000 10 H 2.160778 1.088972 4.302193 2.489619 0.000000 11 O 4.905492 5.144476 4.045081 5.854397 6.209648 12 O 5.112122 4.936597 5.015168 6.066669 5.803648 13 S 5.203829 5.027970 4.968825 6.240304 5.979593 14 C 4.293268 3.787877 4.673065 5.381607 4.659049 15 H 4.804758 4.352328 5.051062 5.872988 5.208841 16 H 4.816274 4.020071 5.539210 5.883738 4.702523 17 C 3.783649 4.306878 2.675211 4.644816 5.395725 18 H 4.238621 4.799638 3.027570 5.037551 5.865580 19 H 4.049514 4.813885 2.483816 4.744901 5.880099 11 12 13 14 15 11 O 0.000000 12 O 2.605103 0.000000 13 S 1.668222 1.459419 0.000000 14 C 2.630979 2.663758 1.839452 0.000000 15 H 2.834572 3.583128 2.428389 1.106793 0.000000 16 H 3.618797 2.954947 2.440650 1.104859 1.769848 17 C 1.431979 3.346102 2.735637 2.971519 3.181299 18 H 2.007053 4.317041 3.445379 3.451245 3.299086 19 H 2.020322 3.637645 3.364113 3.926284 4.254265 16 17 18 19 16 H 0.000000 17 C 4.041484 0.000000 18 H 4.554163 1.111706 0.000000 19 H 4.942729 1.110640 1.812999 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.520809 -0.591680 0.436114 2 6 0 -0.641717 0.785834 0.177935 3 1 0 -1.544575 -2.498038 0.451874 4 6 0 -1.636300 -1.429783 0.263742 5 6 0 -1.874882 1.304489 -0.249008 6 6 0 -2.979470 0.467642 -0.409374 7 6 0 -2.858759 -0.902901 -0.152439 8 1 0 -1.972047 2.368859 -0.461483 9 1 0 -3.931556 0.879051 -0.739174 10 1 0 -3.718326 -1.558870 -0.281702 11 8 0 1.814526 1.191409 0.337369 12 8 0 1.887329 -0.664342 -1.489500 13 16 0 2.142483 -0.390400 -0.078913 14 6 0 0.776481 -1.164602 0.879332 15 1 0 0.948719 -0.969219 1.955041 16 1 0 0.814743 -2.261581 0.753288 17 6 0 0.495633 1.748494 0.364630 18 1 0 0.441028 2.236198 1.362153 19 1 0 0.506379 2.528504 -0.425934 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084099 0.7734409 0.6473601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0158054832 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004561 0.001178 -0.000141 Ang= -0.54 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) = -0.773437874829E-01 A.U. after 16 cycles NFock= 15 Conv=0.74D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135640 -0.000052967 0.000177395 2 6 0.000119489 0.000362364 0.000684015 3 1 0.000028567 0.000024524 0.000045629 4 6 -0.000096529 -0.000073595 -0.000209034 5 6 -0.000360908 -0.000263994 -0.000419190 6 6 0.000147095 0.000211435 -0.000027080 7 6 0.000170249 -0.000095667 0.000102011 8 1 0.000035685 0.000003262 0.000076214 9 1 -0.000000401 -0.000019331 0.000020909 10 1 0.000002426 0.000007853 -0.000025250 11 8 0.000328605 0.001456301 0.000819931 12 8 0.000135588 -0.000011886 0.000054087 13 16 -0.002453285 -0.001815512 0.000951280 14 6 0.001463839 0.000304014 -0.001066680 15 1 0.000317909 0.000142299 -0.000423441 16 1 0.000167267 0.000237768 -0.000044116 17 6 0.000169199 -0.000309542 -0.000471759 18 1 0.000056481 -0.000075968 -0.000081559 19 1 -0.000095634 -0.000031358 -0.000163363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453285 RMS 0.000570160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007756065 RMS 0.001679072 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 22 24 23 25 26 DE= -4.81D-05 DEPred=-3.39D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 4.6685D-01 4.8124D-01 Trust test= 1.42D+00 RLast= 1.60D-01 DXMaxT set to 4.67D-01 ITU= 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 ITU= -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.01540 0.01725 0.01820 0.01966 Eigenvalues --- 0.01980 0.02090 0.02108 0.02133 0.02178 Eigenvalues --- 0.02795 0.04756 0.05700 0.06112 0.10768 Eigenvalues --- 0.11252 0.12903 0.14064 0.16000 0.16000 Eigenvalues --- 0.16006 0.16460 0.16750 0.17867 0.22001 Eigenvalues --- 0.22621 0.23838 0.24895 0.26498 0.27286 Eigenvalues --- 0.33930 0.34602 0.34797 0.34824 0.34910 Eigenvalues --- 0.34955 0.35053 0.35086 0.35922 0.37778 Eigenvalues --- 0.39731 0.40324 0.41445 0.43041 0.46242 Eigenvalues --- 0.47272 0.49477 0.73176 0.99920 1.21116 Eigenvalues --- 5.33769 RFO step: Lambda=-6.15607053D-05 EMin= 9.33687237D-04 Quartic linear search produced a step of 0.89517. Iteration 1 RMS(Cart)= 0.02023694 RMS(Int)= 0.00031034 Iteration 2 RMS(Cart)= 0.00063124 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65829 -0.00139 -0.00011 0.00044 0.00033 2.65861 R2 2.65670 -0.00022 -0.00040 -0.00049 -0.00089 2.65581 R3 2.80778 0.00088 0.00046 0.00053 0.00099 2.80878 R4 2.65369 -0.00013 0.00013 0.00022 0.00034 2.65403 R5 2.83782 -0.00180 0.00060 0.00039 0.00099 2.83881 R6 2.05709 0.00000 0.00014 0.00001 0.00015 2.05724 R7 2.63562 0.00022 0.00079 0.00001 0.00080 2.63642 R8 2.63625 0.00001 0.00098 -0.00001 0.00097 2.63722 R9 2.05925 -0.00003 0.00001 -0.00014 -0.00014 2.05912 R10 2.64492 0.00068 -0.00108 -0.00015 -0.00123 2.64369 R11 2.05667 -0.00001 -0.00011 -0.00003 -0.00014 2.05653 R12 2.05786 -0.00001 -0.00005 0.00000 -0.00004 2.05781 R13 3.15248 0.00103 0.00024 0.00263 0.00287 3.15536 R14 2.70605 -0.00155 0.00094 0.00067 0.00161 2.70765 R15 2.75790 -0.00006 0.00068 0.00027 0.00095 2.75885 R16 2.09154 -0.00032 -0.00037 -0.00018 -0.00054 2.09099 R17 2.08788 -0.00022 0.00222 0.00043 0.00265 2.09053 R18 2.10082 -0.00012 0.00020 -0.00057 -0.00036 2.10046 R19 2.09881 0.00012 0.00053 0.00042 0.00095 2.09976 A1 2.08642 0.00016 -0.00138 0.00027 -0.00111 2.08530 A2 2.10295 -0.00258 0.00379 -0.00088 0.00291 2.10585 A3 2.09380 0.00242 -0.00239 0.00059 -0.00181 2.09199 A4 2.08628 0.00114 0.00058 -0.00025 0.00033 2.08661 A5 2.14103 -0.00517 0.00503 -0.00054 0.00449 2.14551 A6 2.05570 0.00404 -0.00564 0.00085 -0.00479 2.05090 A7 2.09091 0.00026 0.00052 0.00007 0.00059 2.09150 A8 2.10231 -0.00061 0.00131 -0.00014 0.00117 2.10349 A9 2.08995 0.00035 -0.00183 0.00006 -0.00177 2.08818 A10 2.10448 -0.00097 0.00030 -0.00011 0.00019 2.10467 A11 2.09247 0.00043 0.00088 -0.00011 0.00076 2.09323 A12 2.08622 0.00054 -0.00118 0.00023 -0.00095 2.08528 A13 2.09210 0.00005 -0.00062 0.00011 -0.00051 2.09159 A14 2.09525 0.00000 -0.00088 -0.00019 -0.00107 2.09418 A15 2.09582 -0.00005 0.00151 0.00008 0.00159 2.09741 A16 2.09473 0.00023 -0.00021 0.00011 -0.00010 2.09463 A17 2.09406 -0.00010 -0.00114 -0.00027 -0.00141 2.09265 A18 2.09438 -0.00013 0.00135 0.00015 0.00151 2.09589 A19 2.15879 -0.00776 -0.00265 -0.00325 -0.00590 2.15289 A20 1.96579 0.00021 -0.00461 -0.00151 -0.00612 1.95966 A21 1.93663 0.00040 -0.00083 0.00064 -0.00018 1.93644 A22 1.95957 0.00034 -0.00275 0.00020 -0.00255 1.95702 A23 1.85538 0.00000 -0.00030 -0.00008 -0.00038 1.85500 A24 2.03287 -0.00771 0.00150 -0.00123 0.00027 2.03314 A25 1.93433 0.00220 0.00166 0.00110 0.00277 1.93709 A26 1.94878 0.00120 -0.00215 -0.00151 -0.00366 1.94512 A27 1.80595 0.00104 -0.00313 0.00078 -0.00235 1.80360 A28 1.82426 0.00390 0.00102 0.00048 0.00149 1.82575 A29 1.90824 -0.00043 0.00107 0.00059 0.00167 1.90990 D1 -0.00052 -0.00056 0.00172 -0.00114 0.00058 0.00005 D2 3.12006 -0.00001 -0.00033 0.00265 0.00232 3.12239 D3 3.13388 -0.00137 0.00398 -0.00560 -0.00161 3.13226 D4 -0.02872 -0.00082 0.00194 -0.00181 0.00013 -0.02859 D5 3.12998 -0.00007 -0.00313 0.00007 -0.00306 3.12692 D6 -0.00670 0.00020 -0.00237 0.00016 -0.00222 -0.00892 D7 -0.00446 0.00076 -0.00541 0.00451 -0.00091 -0.00537 D8 -3.14114 0.00103 -0.00466 0.00460 -0.00006 -3.14120 D9 1.36731 0.00002 0.02265 -0.00096 0.02169 1.38900 D10 -2.84235 0.00052 0.01988 -0.00049 0.01940 -2.82295 D11 -1.78150 -0.00081 0.02493 -0.00544 0.01949 -1.76201 D12 0.29202 -0.00031 0.02216 -0.00497 0.01720 0.30922 D13 0.00781 0.00055 -0.00017 0.00154 0.00136 0.00918 D14 -3.12955 0.00026 -0.00069 0.00054 -0.00015 -3.12970 D15 -3.11380 0.00013 0.00166 -0.00205 -0.00039 -3.11419 D16 0.03202 -0.00015 0.00115 -0.00305 -0.00191 0.03012 D17 0.38872 -0.00256 -0.03968 -0.00104 -0.04072 0.34800 D18 -1.66906 -0.00026 -0.03787 -0.00205 -0.03993 -1.70899 D19 2.48215 -0.00210 -0.03893 -0.00253 -0.04146 2.44069 D20 -2.77353 -0.00205 -0.04163 0.00268 -0.03895 -2.81249 D21 1.45188 0.00026 -0.03982 0.00166 -0.03816 1.41372 D22 -0.68010 -0.00159 -0.04088 0.00118 -0.03969 -0.71979 D23 0.00669 0.00018 0.00146 0.00045 0.00191 0.00860 D24 -3.13960 -0.00008 0.00199 0.00014 0.00213 -3.13747 D25 -3.12999 0.00044 0.00221 0.00054 0.00275 -3.12724 D26 0.00689 0.00019 0.00275 0.00023 0.00297 0.00987 D27 -0.00788 -0.00017 -0.00075 -0.00094 -0.00168 -0.00956 D28 3.13988 -0.00019 -0.00245 -0.00078 -0.00323 3.13664 D29 3.12950 0.00011 -0.00023 0.00006 -0.00018 3.12933 D30 -0.00593 0.00009 -0.00193 0.00021 -0.00173 -0.00765 D31 0.00060 -0.00019 0.00011 -0.00006 0.00005 0.00065 D32 -3.13629 0.00006 -0.00042 0.00025 -0.00016 -3.13645 D33 3.13603 -0.00017 0.00181 -0.00022 0.00159 3.13762 D34 -0.00086 0.00009 0.00128 0.00010 0.00138 0.00052 D35 1.19334 0.00029 -0.02530 -0.00159 -0.02688 1.16645 D36 0.14243 -0.00112 0.05156 0.00242 0.05398 0.19641 D37 2.26923 -0.00213 0.05225 0.00365 0.05590 2.32513 D38 -2.01661 -0.00071 0.05259 0.00479 0.05738 -1.95923 Item Value Threshold Converged? Maximum Force 0.007756 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.067785 0.001800 NO RMS Displacement 0.020428 0.001200 NO Predicted change in Energy=-4.370840D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459330 -0.468409 0.633235 2 6 0 -0.663125 0.819300 0.104481 3 1 0 -1.333803 -2.422677 0.947419 4 6 0 -1.490094 -1.420318 0.552450 5 6 0 -1.892850 1.134944 -0.496049 6 6 0 -2.914924 0.187018 -0.562202 7 6 0 -2.711768 -1.093500 -0.036699 8 1 0 -2.053416 2.126874 -0.917484 9 1 0 -3.865572 0.443579 -1.025646 10 1 0 -3.504851 -1.837770 -0.090456 11 8 0 1.727056 1.480128 0.387710 12 8 0 2.121409 -0.643902 -1.061722 13 16 0 2.216788 -0.113491 0.295091 14 6 0 0.836575 -0.832513 1.263524 15 1 0 0.896824 -0.443206 2.297528 16 1 0 0.971336 -1.928125 1.336232 17 6 0 0.375391 1.902766 0.170049 18 1 0 0.181050 2.589443 1.022204 19 1 0 0.413105 2.487075 -0.774305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406878 0.000000 3 H 2.163927 3.416250 0.000000 4 C 1.405394 2.429082 1.088646 0.000000 5 C 2.429198 1.404453 3.879794 2.791223 0.000000 6 C 2.808665 2.432045 3.404322 2.419942 1.395556 7 C 2.431672 2.806363 2.152669 1.395132 2.418180 8 H 3.417796 2.164964 4.969317 3.880800 1.089639 9 H 3.896933 3.416726 4.303285 3.406962 2.156407 10 H 3.416736 3.895309 2.476439 2.155654 3.405890 11 O 2.938939 2.495973 4.991395 4.334718 3.742179 12 O 3.092554 3.354791 4.374835 4.031293 4.427026 13 S 2.720645 3.033205 4.285390 3.938908 4.367335 14 C 1.486340 2.514154 2.709075 2.502904 3.796939 15 H 2.147012 2.972679 3.273652 3.114068 4.251695 16 H 2.161431 3.425934 2.389440 2.632645 4.576375 17 C 2.556124 1.502236 4.715411 3.830032 2.485589 18 H 3.148307 2.165238 5.236575 4.369390 2.953256 19 H 3.387800 2.170716 5.488322 4.544244 2.687584 6 7 8 9 10 6 C 0.000000 7 C 1.398983 0.000000 8 H 2.152083 3.402943 0.000000 9 H 1.088271 2.161456 2.475699 0.000000 10 H 2.161094 1.088948 4.302214 2.491838 0.000000 11 O 4.911461 5.148480 4.051393 5.860844 6.213691 12 O 5.128801 4.961090 5.012702 6.085052 5.832966 13 S 5.211499 5.035987 4.972345 6.248981 5.988233 14 C 4.294935 3.788065 4.676197 5.383205 4.657444 15 H 4.806731 4.346658 5.064142 5.874546 5.198271 16 H 4.814655 4.018307 5.538175 5.882102 4.698921 17 C 3.782348 4.307076 2.670591 4.641624 5.395901 18 H 4.226943 4.801432 2.994863 5.017327 5.867206 19 H 4.051052 4.809304 2.496792 4.748275 5.875569 11 12 13 14 15 11 O 0.000000 12 O 2.601514 0.000000 13 S 1.669742 1.459923 0.000000 14 C 2.628368 2.663295 1.832987 0.000000 15 H 2.834768 3.581124 2.420903 1.106506 0.000000 16 H 3.617596 2.953317 2.434753 1.106261 1.770488 17 C 1.432829 3.324359 2.733436 2.981632 3.209618 18 H 2.005816 4.308395 3.461036 3.492525 3.366860 19 H 2.022545 3.578258 3.340632 3.918129 4.272785 16 17 18 19 16 H 0.000000 17 C 4.048563 0.000000 18 H 4.596911 1.111513 0.000000 19 H 4.925442 1.111145 1.814325 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522615 -0.597761 0.425485 2 6 0 -0.641622 0.781477 0.174793 3 1 0 -1.552206 -2.501039 0.433041 4 6 0 -1.641332 -1.430933 0.253934 5 6 0 -1.875796 1.305681 -0.242955 6 6 0 -2.984471 0.472801 -0.400205 7 6 0 -2.865655 -0.898715 -0.151248 8 1 0 -1.972027 2.371217 -0.449560 9 1 0 -3.937323 0.890140 -0.719948 10 1 0 -3.726928 -1.553028 -0.277317 11 8 0 1.814102 1.183769 0.368350 12 8 0 1.903351 -0.632380 -1.492164 13 16 0 2.144211 -0.392570 -0.072357 14 6 0 0.774842 -1.180408 0.857149 15 1 0 0.944646 -1.011246 1.937383 16 1 0 0.810950 -2.275594 0.705240 17 6 0 0.496066 1.745579 0.356137 18 1 0 0.428062 2.261379 1.338373 19 1 0 0.521332 2.501861 -0.457523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0164372 0.7713905 0.6457116 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9706988548 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004039 0.000647 0.000077 Ang= -0.47 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) = -0.774055983621E-01 A.U. after 16 cycles NFock= 15 Conv=0.63D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028192 0.000252000 -0.000175597 2 6 0.000052617 0.000714426 0.000868119 3 1 0.000067388 0.000069622 0.000149260 4 6 -0.000442958 -0.000354006 -0.000239824 5 6 -0.000528115 -0.000634707 -0.000158756 6 6 0.000373600 0.000718401 -0.000027142 7 6 0.000360584 -0.000406263 0.000288899 8 1 0.000107240 0.000027035 0.000072009 9 1 -0.000035013 -0.000126062 -0.000046166 10 1 -0.000064836 0.000064291 -0.000102935 11 8 -0.000612592 0.001546385 0.001083303 12 8 -0.000014609 -0.000164888 0.000161289 13 16 -0.000666627 -0.000820413 -0.000280881 14 6 0.000297069 -0.000748571 -0.000661722 15 1 0.000102159 0.000212613 -0.000003163 16 1 0.000003056 0.000566638 0.000068759 17 6 0.001089623 -0.000765050 -0.000935536 18 1 0.000057631 -0.000191371 -0.000101553 19 1 -0.000174410 0.000039920 0.000041638 ------------------------------------------------------------------- Cartesian Forces: Max 0.001546385 RMS 0.000476828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002830265 RMS 0.000521131 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 24 23 25 26 27 DE= -6.18D-05 DEPred=-4.37D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 7.8515D-01 4.3865D-01 Trust test= 1.41D+00 RLast= 1.46D-01 DXMaxT set to 4.67D-01 ITU= 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 ITU= 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.01550 0.01716 0.01882 0.01973 Eigenvalues --- 0.01974 0.02090 0.02107 0.02134 0.02230 Eigenvalues --- 0.02854 0.05319 0.05864 0.06161 0.10749 Eigenvalues --- 0.11249 0.12809 0.14693 0.16000 0.16000 Eigenvalues --- 0.16005 0.16461 0.16947 0.18257 0.22001 Eigenvalues --- 0.22623 0.23620 0.25130 0.26109 0.28129 Eigenvalues --- 0.33978 0.34675 0.34800 0.34846 0.34916 Eigenvalues --- 0.34995 0.35072 0.35556 0.36033 0.37752 Eigenvalues --- 0.39708 0.40560 0.41604 0.44771 0.46393 Eigenvalues --- 0.47281 0.52557 0.73591 0.99757 1.19472 Eigenvalues --- 4.53636 RFO step: Lambda=-5.17313449D-04 EMin= 2.17288005D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11147516 RMS(Int)= 0.03961830 Iteration 2 RMS(Cart)= 0.07359961 RMS(Int)= 0.00377320 Iteration 3 RMS(Cart)= 0.00690490 RMS(Int)= 0.00005947 Iteration 4 RMS(Cart)= 0.00003647 RMS(Int)= 0.00005539 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65861 -0.00034 0.00065 -0.00116 -0.00050 2.65811 R2 2.65581 0.00020 -0.00177 0.00107 -0.00070 2.65511 R3 2.80878 0.00009 0.00199 0.00085 0.00284 2.81161 R4 2.65403 -0.00003 0.00069 0.00111 0.00179 2.65582 R5 2.83881 -0.00048 0.00199 0.00326 0.00525 2.84407 R6 2.05724 0.00000 0.00031 0.00043 0.00073 2.05798 R7 2.63642 -0.00025 0.00159 0.00046 0.00205 2.63847 R8 2.63722 -0.00037 0.00194 0.00054 0.00248 2.63970 R9 2.05912 -0.00002 -0.00027 0.00007 -0.00020 2.05892 R10 2.64369 0.00045 -0.00246 -0.00168 -0.00414 2.63955 R11 2.05653 0.00002 -0.00028 -0.00011 -0.00039 2.05614 R12 2.05781 0.00001 -0.00009 -0.00015 -0.00024 2.05757 R13 3.15536 0.00075 0.00575 -0.00332 0.00242 3.15778 R14 2.70765 -0.00124 0.00321 -0.00453 -0.00132 2.70634 R15 2.75885 -0.00009 0.00191 0.00253 0.00444 2.76330 R16 2.09099 0.00008 -0.00109 0.00105 -0.00003 2.09096 R17 2.09053 -0.00056 0.00530 0.00282 0.00811 2.09864 R18 2.10046 -0.00021 -0.00073 0.00086 0.00013 2.10058 R19 2.09976 -0.00002 0.00191 0.00116 0.00307 2.10283 A1 2.08530 0.00027 -0.00223 -0.00291 -0.00514 2.08016 A2 2.10585 -0.00070 0.00581 0.01650 0.02229 2.12814 A3 2.09199 0.00043 -0.00361 -0.01347 -0.01711 2.07488 A4 2.08661 0.00002 0.00067 -0.00082 -0.00016 2.08646 A5 2.14551 -0.00120 0.00897 0.02168 0.03064 2.17616 A6 2.05090 0.00118 -0.00958 -0.02076 -0.03037 2.02054 A7 2.09150 0.00002 0.00118 -0.00063 0.00055 2.09205 A8 2.10349 -0.00030 0.00235 0.00409 0.00644 2.10993 A9 2.08818 0.00027 -0.00354 -0.00346 -0.00700 2.08118 A10 2.10467 -0.00011 0.00038 0.00294 0.00332 2.10799 A11 2.09323 -0.00007 0.00152 -0.00003 0.00148 2.09472 A12 2.08528 0.00019 -0.00190 -0.00290 -0.00480 2.08047 A13 2.09159 0.00012 -0.00103 -0.00158 -0.00261 2.08898 A14 2.09418 0.00006 -0.00214 -0.00070 -0.00284 2.09134 A15 2.09741 -0.00018 0.00318 0.00229 0.00547 2.10287 A16 2.09463 0.00000 -0.00020 -0.00171 -0.00190 2.09273 A17 2.09265 0.00013 -0.00282 -0.00062 -0.00344 2.08921 A18 2.09589 -0.00013 0.00302 0.00233 0.00535 2.10124 A19 2.15289 -0.00283 -0.01180 -0.01213 -0.02393 2.12896 A20 1.95966 0.00053 -0.01225 -0.00718 -0.01942 1.94024 A21 1.93644 0.00002 -0.00037 -0.00665 -0.00708 1.92936 A22 1.95702 0.00023 -0.00510 -0.00696 -0.01212 1.94489 A23 1.85500 0.00000 -0.00076 -0.00135 -0.00222 1.85279 A24 2.03314 -0.00177 0.00053 0.00925 0.00979 2.04293 A25 1.93709 0.00041 0.00553 0.00084 0.00639 1.94349 A26 1.94512 0.00028 -0.00732 -0.01019 -0.01756 1.92756 A27 1.80360 0.00006 -0.00470 -0.01662 -0.02129 1.78231 A28 1.82575 0.00117 0.00298 0.01656 0.01959 1.84534 A29 1.90990 -0.00010 0.00333 0.00038 0.00378 1.91368 D1 0.00005 -0.00023 0.00116 0.00027 0.00140 0.00145 D2 3.12239 0.00000 0.00465 0.00660 0.01139 3.13377 D3 3.13226 -0.00045 -0.00323 0.01484 0.01166 -3.13927 D4 -0.02859 -0.00022 0.00026 0.02117 0.02164 -0.00695 D5 3.12692 0.00005 -0.00613 0.00121 -0.00495 3.12197 D6 -0.00892 0.00013 -0.00443 0.00042 -0.00399 -0.01291 D7 -0.00537 0.00028 -0.00182 -0.01340 -0.01511 -0.02047 D8 -3.14120 0.00036 -0.00012 -0.01419 -0.01415 3.12784 D9 1.38900 -0.00011 0.04338 0.08713 0.13046 1.51946 D10 -2.82295 0.00005 0.03880 0.07637 0.11521 -2.70774 D11 -1.76201 -0.00033 0.03898 0.10181 0.14075 -1.62127 D12 0.30922 -0.00017 0.03440 0.09105 0.12550 0.43472 D13 0.00918 0.00018 0.00273 -0.00086 0.00186 0.01104 D14 -3.12970 0.00011 -0.00030 -0.00065 -0.00100 -3.13070 D15 -3.11419 -0.00001 -0.00079 -0.00731 -0.00790 -3.12209 D16 0.03012 -0.00008 -0.00381 -0.00710 -0.01076 0.01936 D17 0.34800 -0.00097 -0.08144 -0.20384 -0.28525 0.06275 D18 -1.70899 -0.00013 -0.07986 -0.18905 -0.26890 -1.97789 D19 2.44069 -0.00049 -0.08292 -0.18298 -0.26592 2.17477 D20 -2.81249 -0.00076 -0.07791 -0.19743 -0.27532 -3.08780 D21 1.41372 0.00008 -0.07633 -0.18264 -0.25897 1.15475 D22 -0.71979 -0.00028 -0.07939 -0.17656 -0.25599 -0.97578 D23 0.00860 0.00002 0.00382 -0.00053 0.00331 0.01191 D24 -3.13747 -0.00007 0.00426 0.00113 0.00538 -3.13209 D25 -3.12724 0.00010 0.00550 -0.00132 0.00424 -3.12301 D26 0.00987 0.00001 0.00594 0.00034 0.00631 0.01618 D27 -0.00956 -0.00003 -0.00337 0.00076 -0.00258 -0.01214 D28 3.13664 -0.00002 -0.00647 -0.00068 -0.00714 3.12950 D29 3.12933 0.00004 -0.00035 0.00056 0.00027 3.12959 D30 -0.00765 0.00005 -0.00345 -0.00089 -0.00429 -0.01195 D31 0.00065 -0.00007 0.00010 -0.00006 0.00002 0.00067 D32 -3.13645 0.00002 -0.00033 -0.00171 -0.00205 -3.13850 D33 3.13762 -0.00009 0.00319 0.00138 0.00459 -3.14097 D34 0.00052 0.00000 0.00276 -0.00027 0.00252 0.00304 D35 1.16645 -0.00024 -0.05377 -0.16024 -0.21401 0.95245 D36 0.19641 -0.00010 0.10796 0.27316 0.38121 0.57762 D37 2.32513 -0.00059 0.11181 0.26746 0.37931 2.70444 D38 -1.95923 -0.00022 0.11476 0.26760 0.38222 -1.57701 Item Value Threshold Converged? Maximum Force 0.002830 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.494754 0.001800 NO RMS Displacement 0.150226 0.001200 NO Predicted change in Energy=-1.365269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465159 -0.500020 0.614148 2 6 0 -0.658969 0.792050 0.093045 3 1 0 -1.376074 -2.435715 0.941733 4 6 0 -1.519842 -1.426630 0.558230 5 6 0 -1.900355 1.132885 -0.470824 6 6 0 -2.946753 0.208255 -0.507658 7 6 0 -2.754271 -1.075309 0.008518 8 1 0 -2.055634 2.128223 -0.885883 9 1 0 -3.905008 0.492307 -0.937709 10 1 0 -3.561121 -1.805976 -0.016919 11 8 0 1.675717 1.544222 0.602966 12 8 0 2.342258 -0.382180 -0.990754 13 16 0 2.329051 0.017651 0.415732 14 6 0 0.825738 -0.916557 1.225503 15 1 0 0.849016 -0.654117 2.300166 16 1 0 0.963077 -2.017342 1.173166 17 6 0 0.379179 1.881685 0.096889 18 1 0 0.081215 2.722276 0.760392 19 1 0 0.547738 2.261507 -0.935380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406612 0.000000 3 H 2.164253 3.413646 0.000000 4 C 1.405023 2.424880 1.089034 0.000000 5 C 2.429676 1.405402 3.873640 2.784754 0.000000 6 C 2.813967 2.436312 3.399756 2.417652 1.396870 7 C 2.436755 2.807929 2.149656 1.396218 2.415587 8 H 3.418679 2.166640 4.963014 3.874212 1.089534 9 H 3.901991 3.418929 4.301293 3.407223 2.155681 10 H 3.418880 3.896706 2.467795 2.154418 3.406035 11 O 2.960136 2.505302 5.026738 4.363435 3.756396 12 O 3.235922 3.400118 4.666638 4.290227 4.534921 13 S 2.848677 3.103560 4.474777 4.113420 4.462913 14 C 1.487842 2.531038 2.690045 2.491420 3.809109 15 H 2.143236 3.039210 3.157603 3.040165 4.293110 16 H 2.157458 3.419120 2.387514 2.625257 4.563537 17 C 2.579338 1.505015 4.736519 3.842404 2.465618 18 H 3.271560 2.172325 5.362970 4.451705 2.822884 19 H 3.324610 2.161736 5.411885 4.484207 2.735463 6 7 8 9 10 6 C 0.000000 7 C 1.396791 0.000000 8 H 2.150215 3.398627 0.000000 9 H 1.088064 2.162629 2.469634 0.000000 10 H 2.162267 1.088819 4.301106 2.499644 0.000000 11 O 4.938170 5.180744 4.059643 5.884275 6.247604 12 O 5.343747 5.239617 5.065034 6.308398 6.150238 13 S 5.359392 5.215414 5.037278 6.396921 6.181175 14 C 4.301248 3.784537 4.693713 5.389280 4.645342 15 H 4.799523 4.291006 5.131210 5.865055 5.113215 16 H 4.802627 4.007806 5.526120 5.869615 4.682878 17 C 3.771958 4.309308 2.637221 4.621150 5.397940 18 H 4.134833 4.798641 2.762109 4.873016 5.863096 19 H 4.075568 4.788376 2.607251 4.791349 5.854119 11 12 13 14 15 11 O 0.000000 12 O 2.587517 0.000000 13 S 1.671024 1.462273 0.000000 14 C 2.676836 2.738100 1.946387 0.000000 15 H 2.897692 3.624069 2.488547 1.106488 0.000000 16 H 3.676646 3.042769 2.565304 1.110553 1.772434 17 C 1.432133 3.187747 2.716300 3.050138 3.391971 18 H 1.988726 4.220957 3.533632 3.743227 3.789519 19 H 2.037975 3.195693 3.167566 3.853154 4.365821 16 17 18 19 16 H 0.000000 17 C 4.086774 0.000000 18 H 4.838599 1.111581 0.000000 19 H 4.788217 1.112769 1.818129 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.577008 -0.654883 0.331817 2 6 0 -0.656132 0.737093 0.145543 3 1 0 -1.681574 -2.515612 0.291668 4 6 0 -1.734118 -1.434882 0.168151 5 6 0 -1.887240 1.321437 -0.198071 6 6 0 -3.034507 0.537960 -0.343634 7 6 0 -2.956066 -0.844487 -0.160029 8 1 0 -1.955118 2.397592 -0.354166 9 1 0 -3.981993 1.008012 -0.598987 10 1 0 -3.842547 -1.466423 -0.273494 11 8 0 1.781712 1.116184 0.581141 12 8 0 2.099008 -0.424979 -1.472974 13 16 0 2.236324 -0.376028 -0.017985 14 6 0 0.697774 -1.328534 0.698966 15 1 0 0.830704 -1.335933 1.797415 16 1 0 0.701114 -2.392322 0.380105 17 6 0 0.499845 1.688670 0.298155 18 1 0 0.351992 2.369528 1.164287 19 1 0 0.635195 2.287721 -0.629786 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0809486 0.7334936 0.6176201 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 342.1436029472 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999463 -0.031332 0.009308 0.002480 Ang= -3.76 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) = -0.727532286925E-01 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007872246 0.002039128 -0.001105922 2 6 -0.000002039 0.001988104 0.001614484 3 1 0.000279504 0.000231040 0.000387259 4 6 -0.002031782 -0.001454403 -0.000674102 5 6 -0.001766469 -0.001750831 -0.000012377 6 6 0.001089361 0.002557620 -0.000341701 7 6 0.001312953 -0.001584200 0.001084731 8 1 0.000232041 0.000092576 0.000102413 9 1 -0.000084896 -0.000444793 -0.000127395 10 1 -0.000227000 0.000282974 -0.000313481 11 8 -0.000171510 0.000418603 0.002515241 12 8 0.001554639 0.000174548 0.003684057 13 16 -0.034027856 -0.018352567 0.008088780 14 6 0.018178690 0.010425949 -0.007795406 15 1 0.001443801 0.000664265 -0.002831431 16 1 0.003791594 0.007250682 -0.002589855 17 6 0.002781321 -0.002459341 -0.002099908 18 1 0.000141191 -0.000340190 0.000127920 19 1 -0.000365788 0.000260835 0.000286692 ------------------------------------------------------------------- Cartesian Forces: Max 0.034027856 RMS 0.006333301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.127446715 RMS 0.025294422 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 25 26 28 27 DE= 4.65D-03 DEPred=-1.37D-04 R=-3.41D+01 Trust test=-3.41D+01 RLast= 9.93D-01 DXMaxT set to 2.33D-01 ITU= -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 ITU= 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.89028. Iteration 1 RMS(Cart)= 0.11701764 RMS(Int)= 0.02985952 Iteration 2 RMS(Cart)= 0.05232702 RMS(Int)= 0.00277120 Iteration 3 RMS(Cart)= 0.00453498 RMS(Int)= 0.00001006 Iteration 4 RMS(Cart)= 0.00001551 RMS(Int)= 0.00000533 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65811 -0.02891 0.00045 0.00000 0.00045 2.65856 R2 2.65511 -0.00188 0.00062 0.00000 0.00062 2.65573 R3 2.81161 0.00975 -0.00253 0.00000 -0.00253 2.80909 R4 2.65582 -0.00661 -0.00160 0.00000 -0.00160 2.65423 R5 2.84407 -0.03542 -0.00467 0.00000 -0.00467 2.83939 R6 2.05798 -0.00004 -0.00065 0.00000 -0.00065 2.05732 R7 2.63847 0.00579 -0.00183 0.00000 -0.00183 2.63664 R8 2.63970 0.00201 -0.00221 0.00000 -0.00221 2.63749 R9 2.05892 0.00001 0.00018 0.00000 0.00018 2.05910 R10 2.63955 0.01160 0.00369 0.00000 0.00369 2.64324 R11 2.05614 0.00001 0.00035 0.00000 0.00035 2.05649 R12 2.05757 -0.00001 0.00022 0.00000 0.00022 2.05779 R13 3.15778 0.00259 -0.00216 0.00000 -0.00216 3.15562 R14 2.70634 -0.02032 0.00117 0.00000 0.00117 2.70751 R15 2.76330 -0.00358 -0.00395 0.00000 -0.00395 2.75934 R16 2.09096 -0.00256 0.00003 0.00000 0.00003 2.09099 R17 2.09864 -0.00660 -0.00722 0.00000 -0.00722 2.09142 R18 2.10058 -0.00022 -0.00011 0.00000 -0.00011 2.10047 R19 2.10283 -0.00023 -0.00273 0.00000 -0.00273 2.10010 A1 2.08016 0.00144 0.00458 0.00000 0.00458 2.08474 A2 2.12814 -0.04398 -0.01984 0.00000 -0.01984 2.10830 A3 2.07488 0.04255 0.01523 0.00000 0.01523 2.09012 A4 2.08646 0.02318 0.00014 0.00000 0.00014 2.08660 A5 2.17616 -0.09537 -0.02728 0.00000 -0.02728 2.14888 A6 2.02054 0.07223 0.02704 0.00000 0.02704 2.04757 A7 2.09205 0.00503 -0.00049 0.00000 -0.00049 2.09156 A8 2.10993 -0.01089 -0.00574 0.00000 -0.00574 2.10419 A9 2.08118 0.00585 0.00623 0.00000 0.00623 2.08742 A10 2.10799 -0.01741 -0.00296 0.00000 -0.00296 2.10504 A11 2.09472 0.00843 -0.00132 0.00000 -0.00132 2.09340 A12 2.08047 0.00898 0.00428 0.00000 0.00428 2.08475 A13 2.08898 0.00023 0.00233 0.00000 0.00233 2.09130 A14 2.09134 0.00031 0.00253 0.00000 0.00253 2.09387 A15 2.10287 -0.00054 -0.00487 0.00000 -0.00487 2.09801 A16 2.09273 0.00343 0.00170 0.00000 0.00170 2.09442 A17 2.08921 -0.00124 0.00306 0.00000 0.00306 2.09228 A18 2.10124 -0.00219 -0.00476 0.00000 -0.00476 2.09648 A19 2.12896 -0.07995 0.02130 0.00000 0.02130 2.15027 A20 1.94024 0.00393 0.01729 0.00000 0.01729 1.95753 A21 1.92936 0.00208 0.00630 0.00000 0.00631 1.93567 A22 1.94489 0.00616 0.01079 0.00000 0.01080 1.95569 A23 1.85279 0.00056 0.00198 0.00000 0.00199 1.85477 A24 2.04293 -0.12745 -0.00872 0.00000 -0.00872 2.03421 A25 1.94349 0.03999 -0.00569 0.00000 -0.00569 1.93779 A26 1.92756 0.01818 0.01563 0.00000 0.01563 1.94319 A27 1.78231 0.02779 0.01895 0.00000 0.01895 1.80126 A28 1.84534 0.05267 -0.01744 0.00000 -0.01744 1.82789 A29 1.91368 -0.00778 -0.00336 0.00000 -0.00337 1.91031 D1 0.00145 -0.00411 -0.00125 0.00000 -0.00124 0.00021 D2 3.13377 0.00148 -0.01014 0.00000 -0.01015 3.12362 D3 -3.13927 -0.01053 -0.01038 0.00000 -0.01038 3.13354 D4 -0.00695 -0.00494 -0.01927 0.00000 -0.01929 -0.02623 D5 3.12197 -0.00052 0.00441 0.00000 0.00441 3.12638 D6 -0.01291 0.00135 0.00356 0.00000 0.00355 -0.00936 D7 -0.02047 0.00565 0.01345 0.00000 0.01344 -0.00704 D8 3.12784 0.00753 0.01260 0.00000 0.01258 3.14042 D9 1.51946 0.00165 -0.11615 0.00000 -0.11614 1.40332 D10 -2.70774 0.00758 -0.10257 0.00000 -0.10257 -2.81032 D11 -1.62127 -0.00473 -0.12531 0.00000 -0.12530 -1.74657 D12 0.43472 0.00120 -0.11173 0.00000 -0.11173 0.32298 D13 0.01104 0.00419 -0.00166 0.00000 -0.00166 0.00938 D14 -3.13070 0.00251 0.00089 0.00000 0.00089 -3.12981 D15 -3.12209 -0.00007 0.00703 0.00000 0.00701 -3.11508 D16 0.01936 -0.00175 0.00958 0.00000 0.00956 0.02892 D17 0.06275 -0.01950 0.25395 0.00000 0.25395 0.31669 D18 -1.97789 0.00186 0.23940 0.00000 0.23940 -1.73849 D19 2.17477 -0.02825 0.23674 0.00000 0.23675 2.41151 D20 -3.08780 -0.01429 0.24511 0.00000 0.24511 -2.84270 D21 1.15475 0.00707 0.23056 0.00000 0.23056 1.38530 D22 -0.97578 -0.02304 0.22790 0.00000 0.22791 -0.74788 D23 0.01191 0.00141 -0.00294 0.00000 -0.00295 0.00896 D24 -3.13209 -0.00054 -0.00479 0.00000 -0.00479 -3.13688 D25 -3.12301 0.00327 -0.00377 0.00000 -0.00378 -3.12678 D26 0.01618 0.00133 -0.00562 0.00000 -0.00562 0.01056 D27 -0.01214 -0.00130 0.00230 0.00000 0.00230 -0.00985 D28 3.12950 -0.00118 0.00636 0.00000 0.00636 3.13586 D29 3.12959 0.00036 -0.00024 0.00000 -0.00024 3.12935 D30 -0.01195 0.00049 0.00382 0.00000 0.00382 -0.00813 D31 0.00067 -0.00140 -0.00002 0.00000 -0.00002 0.00066 D32 -3.13850 0.00056 0.00182 0.00000 0.00182 -3.13667 D33 -3.14097 -0.00152 -0.00408 0.00000 -0.00409 3.13813 D34 0.00304 0.00043 -0.00224 0.00000 -0.00225 0.00080 D35 0.95245 0.00282 0.19053 0.00000 0.19053 1.14297 D36 0.57762 -0.03195 -0.33938 0.00000 -0.33939 0.23822 D37 2.70444 -0.03384 -0.33769 0.00000 -0.33770 2.36674 D38 -1.57701 -0.01178 -0.34028 0.00000 -0.34027 -1.91728 Item Value Threshold Converged? Maximum Force 0.127447 0.000450 NO RMS Force 0.025294 0.000300 NO Maximum Displacement 0.455345 0.001800 NO RMS Displacement 0.135123 0.001200 NO Predicted change in Energy=-3.034013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459237 -0.471744 0.630331 2 6 0 -0.662683 0.817226 0.104603 3 1 0 -1.336066 -2.425517 0.941264 4 6 0 -1.491606 -1.421829 0.549266 5 6 0 -1.893404 1.135461 -0.492751 6 6 0 -2.917159 0.189121 -0.558679 7 6 0 -2.714430 -1.092512 -0.036376 8 1 0 -2.053948 2.128384 -0.911817 9 1 0 -3.868473 0.448566 -1.019086 10 1 0 -3.508255 -1.836027 -0.089347 11 8 0 1.722522 1.486261 0.417958 12 8 0 2.141911 -0.615212 -1.054415 13 16 0 2.224006 -0.102912 0.310479 14 6 0 0.835887 -0.841453 1.259350 15 1 0 0.890635 -0.467711 2.299384 16 1 0 0.971985 -1.938300 1.316449 17 6 0 0.374760 1.902352 0.166590 18 1 0 0.166425 2.606092 1.001350 19 1 0 0.426933 2.466968 -0.789196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406849 0.000000 3 H 2.163963 3.415966 0.000000 4 C 1.405353 2.428622 1.088689 0.000000 5 C 2.429251 1.404557 3.879122 2.790515 0.000000 6 C 2.809247 2.432514 3.403823 2.419691 1.395701 7 C 2.432231 2.806535 2.152340 1.395252 2.417896 8 H 3.417893 2.165148 4.968629 3.880079 1.089627 9 H 3.897491 3.416969 4.303069 3.406994 2.156328 10 H 3.416974 3.895464 2.475492 2.155519 3.405909 11 O 2.939211 2.496999 4.993077 4.336456 3.745314 12 O 3.102406 3.355733 4.399575 4.052760 4.434421 13 S 2.727295 3.036777 4.297267 3.949979 4.373993 14 C 1.486505 2.516022 2.706994 2.501655 3.798300 15 H 2.146603 2.980087 3.261240 3.106174 4.256413 16 H 2.161005 3.425439 2.388566 2.631462 4.575114 17 C 2.558699 1.502541 4.717785 3.831441 2.483430 18 H 3.162623 2.166015 5.251493 4.379223 2.939046 19 H 3.381772 2.169744 5.480790 4.538173 2.691608 6 7 8 9 10 6 C 0.000000 7 C 1.398743 0.000000 8 H 2.151879 3.402470 0.000000 9 H 1.088248 2.161586 2.475035 0.000000 10 H 2.161224 1.088934 4.302095 2.492696 0.000000 11 O 4.915591 5.151993 4.054917 5.865248 6.217393 12 O 5.146542 4.984803 5.015266 6.103899 5.860556 13 S 5.222289 5.048542 4.977307 6.260206 6.001864 14 C 4.295657 3.787702 4.678146 5.383904 4.656149 15 H 4.806167 4.340811 5.071695 5.873748 5.189272 16 H 4.813260 4.016859 5.537090 5.880637 4.696730 17 C 3.781257 4.307377 2.666960 4.639434 5.396182 18 H 4.217100 4.801653 2.969591 5.001748 5.867309 19 H 4.052737 4.806744 2.506880 4.751558 5.872925 11 12 13 14 15 11 O 0.000000 12 O 2.599992 0.000000 13 S 1.669883 1.460181 0.000000 14 C 2.629129 2.666532 1.836484 0.000000 15 H 2.837219 3.582655 2.422127 1.106504 0.000000 16 H 3.619145 2.956397 2.438890 1.106732 1.770709 17 C 1.432753 3.309351 2.731575 2.989186 3.229882 18 H 2.003948 4.301804 3.471260 3.521408 3.414329 19 H 2.024242 3.537135 3.323107 3.912727 4.285637 16 17 18 19 16 H 0.000000 17 C 4.053327 0.000000 18 H 4.625983 1.111521 0.000000 19 H 4.912963 1.111323 1.814738 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.525936 -0.602944 0.416255 2 6 0 -0.642384 0.777616 0.171885 3 1 0 -1.561403 -2.503085 0.419332 4 6 0 -1.647954 -1.431813 0.245755 5 6 0 -1.877091 1.306840 -0.238242 6 6 0 -2.989094 0.477886 -0.394009 7 6 0 -2.872902 -0.894764 -0.151493 8 1 0 -1.971617 2.373464 -0.439897 9 1 0 -3.942098 0.899830 -0.707109 10 1 0 -3.736224 -1.546652 -0.275972 11 8 0 1.812528 1.177496 0.392124 12 8 0 1.919653 -0.610258 -1.492662 13 16 0 2.149847 -0.392095 -0.067340 14 6 0 0.770065 -1.193934 0.841467 15 1 0 0.936123 -1.043304 1.925020 16 1 0 0.803959 -2.287025 0.671584 17 6 0 0.496253 1.741757 0.349556 18 1 0 0.417889 2.276902 1.320616 19 1 0 0.532625 2.481624 -0.478884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0228458 0.7685513 0.6435858 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8606228469 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003082 0.000763 0.000116 Ang= -0.36 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 0.028211 -0.008539 -0.002376 Ang= 3.39 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) = -0.774256588316E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419786 0.000389052 -0.000283651 2 6 0.000076451 0.000823181 0.000950234 3 1 0.000086369 0.000086368 0.000177609 4 6 -0.000595221 -0.000457325 -0.000281774 5 6 -0.000656585 -0.000760118 -0.000138978 6 6 0.000456565 0.000914799 -0.000045627 7 6 0.000455925 -0.000529793 0.000370840 8 1 0.000126576 0.000038451 0.000076880 9 1 -0.000043797 -0.000159817 -0.000058273 10 1 -0.000082866 0.000086352 -0.000127750 11 8 -0.000758060 0.001588642 0.001208741 12 8 0.000024633 -0.000171625 0.000339087 13 16 -0.002038027 -0.001508041 0.000187286 14 6 0.001107263 -0.000425533 -0.001182471 15 1 0.000120408 0.000233455 -0.000062371 16 1 0.000140611 0.000917380 -0.000063717 17 6 0.001292705 -0.000904773 -0.001050076 18 1 0.000063927 -0.000211233 -0.000089545 19 1 -0.000196664 0.000050579 0.000073555 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038027 RMS 0.000649926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007015019 RMS 0.001542152 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 26 27 29 ITU= 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 ITU= 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01448 0.01567 0.01819 0.01963 Eigenvalues --- 0.01981 0.02090 0.02105 0.02133 0.02253 Eigenvalues --- 0.02807 0.05440 0.05836 0.06250 0.10614 Eigenvalues --- 0.11232 0.12573 0.15130 0.15983 0.16000 Eigenvalues --- 0.16004 0.16449 0.16638 0.18684 0.22001 Eigenvalues --- 0.22620 0.23126 0.25400 0.25693 0.28176 Eigenvalues --- 0.33818 0.34634 0.34800 0.34845 0.34908 Eigenvalues --- 0.34995 0.35071 0.35733 0.36315 0.37069 Eigenvalues --- 0.39647 0.40501 0.41592 0.44945 0.45730 Eigenvalues --- 0.47286 0.54303 0.73078 0.99871 1.17701 Eigenvalues --- 9.17913 RFO step: Lambda=-8.61125963D-05 EMin= 7.13731547D-04 Quartic linear search produced a step of 0.25318. Iteration 1 RMS(Cart)= 0.02882929 RMS(Int)= 0.00068434 Iteration 2 RMS(Cart)= 0.00160146 RMS(Int)= 0.00000624 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65856 -0.00153 -0.00001 0.00009 0.00008 2.65864 R2 2.65573 0.00018 -0.00002 0.00005 0.00003 2.65576 R3 2.80909 0.00046 0.00008 0.00087 0.00095 2.81003 R4 2.65423 -0.00029 0.00005 0.00048 0.00053 2.65476 R5 2.83939 -0.00192 0.00015 0.00148 0.00162 2.84101 R6 2.05732 0.00000 0.00002 0.00013 0.00015 2.05747 R7 2.63664 -0.00005 0.00006 -0.00001 0.00005 2.63669 R8 2.63749 -0.00034 0.00007 -0.00009 -0.00002 2.63747 R9 2.05910 -0.00001 -0.00001 -0.00011 -0.00012 2.05898 R10 2.64324 0.00095 -0.00011 -0.00028 -0.00040 2.64284 R11 2.05649 0.00002 -0.00001 0.00000 -0.00001 2.05648 R12 2.05779 0.00001 -0.00001 -0.00002 -0.00002 2.05777 R13 3.15562 0.00096 0.00007 0.00394 0.00400 3.15962 R14 2.70751 -0.00228 -0.00004 -0.00146 -0.00149 2.70602 R15 2.75934 -0.00026 0.00012 0.00107 0.00119 2.76053 R16 2.09099 0.00003 0.00000 0.00040 0.00040 2.09139 R17 2.09142 -0.00090 0.00023 0.00056 0.00078 2.09220 R18 2.10047 -0.00021 0.00000 -0.00060 -0.00060 2.09987 R19 2.10010 -0.00005 0.00009 0.00081 0.00089 2.10099 A1 2.08474 0.00035 -0.00014 0.00009 -0.00005 2.08469 A2 2.10830 -0.00244 0.00062 0.00297 0.00359 2.11189 A3 2.09012 0.00209 -0.00047 -0.00306 -0.00354 2.08658 A4 2.08660 0.00093 0.00000 -0.00098 -0.00099 2.08561 A5 2.14888 -0.00495 0.00085 0.00499 0.00583 2.15471 A6 2.04757 0.00403 -0.00084 -0.00389 -0.00474 2.04283 A7 2.09156 0.00022 0.00002 -0.00022 -0.00021 2.09136 A8 2.10419 -0.00074 0.00018 0.00062 0.00080 2.10499 A9 2.08742 0.00052 -0.00019 -0.00040 -0.00059 2.08682 A10 2.10504 -0.00079 0.00009 0.00088 0.00097 2.10601 A11 2.09340 0.00024 0.00004 -0.00063 -0.00059 2.09280 A12 2.08475 0.00055 -0.00013 -0.00024 -0.00038 2.08437 A13 2.09130 0.00013 -0.00007 -0.00014 -0.00021 2.09109 A14 2.09387 0.00009 -0.00008 -0.00015 -0.00023 2.09364 A15 2.09801 -0.00022 0.00015 0.00029 0.00044 2.09845 A16 2.09442 0.00013 -0.00005 -0.00046 -0.00052 2.09391 A17 2.09228 0.00011 -0.00010 -0.00003 -0.00013 2.09215 A18 2.09648 -0.00023 0.00015 0.00050 0.00064 2.09712 A19 2.15027 -0.00672 -0.00066 -0.00994 -0.01061 2.13966 A20 1.95753 0.00073 -0.00054 -0.00354 -0.00408 1.95345 A21 1.93567 0.00004 -0.00020 -0.00133 -0.00153 1.93414 A22 1.95569 0.00047 -0.00034 -0.00087 -0.00120 1.95449 A23 1.85477 0.00002 -0.00006 -0.00027 -0.00033 1.85444 A24 2.03421 -0.00702 0.00027 0.00128 0.00156 2.03577 A25 1.93779 0.00195 0.00018 0.00074 0.00092 1.93871 A26 1.94319 0.00111 -0.00049 -0.00449 -0.00498 1.93821 A27 1.80126 0.00101 -0.00059 -0.00427 -0.00486 1.79640 A28 1.82789 0.00356 0.00054 0.00657 0.00712 1.83501 A29 1.91031 -0.00043 0.00010 0.00049 0.00060 1.91091 D1 0.00021 -0.00046 0.00004 -0.00213 -0.00209 -0.00188 D2 3.12362 0.00008 0.00031 0.00623 0.00657 3.13019 D3 3.13354 -0.00102 0.00032 -0.00336 -0.00304 3.13049 D4 -0.02623 -0.00047 0.00060 0.00500 0.00561 -0.02062 D5 3.12638 0.00003 -0.00014 0.00204 0.00191 3.12829 D6 -0.00936 0.00021 -0.00011 0.00152 0.00141 -0.00795 D7 -0.00704 0.00060 -0.00042 0.00324 0.00282 -0.00422 D8 3.14042 0.00078 -0.00040 0.00271 0.00232 -3.14045 D9 1.40332 0.00003 0.00363 0.02080 0.02443 1.42774 D10 -2.81032 0.00040 0.00320 0.01900 0.02220 -2.78811 D11 -1.74657 -0.00054 0.00391 0.01958 0.02349 -1.72308 D12 0.32298 -0.00017 0.00348 0.01778 0.02127 0.34425 D13 0.00938 0.00041 0.00005 0.00143 0.00148 0.01086 D14 -3.12981 0.00025 -0.00003 0.00067 0.00064 -3.12917 D15 -3.11508 -0.00001 -0.00022 -0.00654 -0.00674 -3.12182 D16 0.02892 -0.00017 -0.00030 -0.00730 -0.00758 0.02134 D17 0.31669 -0.00223 -0.00792 -0.05956 -0.06748 0.24921 D18 -1.73849 -0.00017 -0.00747 -0.05540 -0.06287 -1.80136 D19 2.41151 -0.00177 -0.00739 -0.05341 -0.06080 2.35072 D20 -2.84270 -0.00173 -0.00765 -0.05135 -0.05899 -2.90169 D21 1.38530 0.00034 -0.00719 -0.04718 -0.05437 1.33093 D22 -0.74788 -0.00126 -0.00711 -0.04519 -0.05230 -0.80018 D23 0.00896 0.00010 0.00009 -0.00017 -0.00008 0.00888 D24 -3.13688 -0.00010 0.00015 -0.00041 -0.00026 -3.13715 D25 -3.12678 0.00028 0.00012 -0.00070 -0.00058 -3.12736 D26 0.01056 0.00008 0.00017 -0.00094 -0.00076 0.00979 D27 -0.00985 -0.00010 -0.00007 -0.00008 -0.00015 -0.01000 D28 3.13586 -0.00008 -0.00020 -0.00018 -0.00038 3.13548 D29 3.12935 0.00006 0.00001 0.00067 0.00068 3.13004 D30 -0.00813 0.00008 -0.00012 0.00057 0.00046 -0.00767 D31 0.00066 -0.00015 0.00000 -0.00055 -0.00055 0.00010 D32 -3.13667 0.00005 -0.00006 -0.00031 -0.00037 -3.13704 D33 3.13813 -0.00018 0.00013 -0.00046 -0.00033 3.13780 D34 0.00080 0.00003 0.00007 -0.00021 -0.00014 0.00066 D35 1.14297 -0.00022 -0.00594 -0.04641 -0.05235 1.09062 D36 0.23822 -0.00109 0.01059 0.08030 0.09089 0.32912 D37 2.36674 -0.00201 0.01054 0.07885 0.08939 2.45614 D38 -1.91728 -0.00074 0.01062 0.08019 0.09080 -1.82648 Item Value Threshold Converged? Maximum Force 0.007015 0.000450 NO RMS Force 0.001542 0.000300 NO Maximum Displacement 0.102717 0.001800 NO RMS Displacement 0.029375 0.001200 NO Predicted change in Energy=-5.316113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460148 -0.476049 0.629084 2 6 0 -0.662069 0.814394 0.106274 3 1 0 -1.342221 -2.426896 0.943204 4 6 0 -1.496040 -1.422630 0.551793 5 6 0 -1.894571 1.135493 -0.486515 6 6 0 -2.921436 0.192335 -0.549346 7 6 0 -2.720524 -1.089954 -0.028517 8 1 0 -2.054164 2.129194 -0.903939 9 1 0 -3.873566 0.455255 -1.006063 10 1 0 -3.516362 -1.831513 -0.078357 11 8 0 1.713481 1.495665 0.472313 12 8 0 2.168541 -0.563226 -1.046708 13 16 0 2.233353 -0.087333 0.332891 14 6 0 0.835881 -0.856271 1.251116 15 1 0 0.886417 -0.506517 2.299896 16 1 0 0.973623 -1.954333 1.283706 17 6 0 0.377252 1.899667 0.153268 18 1 0 0.145309 2.641031 0.947846 19 1 0 0.457045 2.418904 -0.826588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406891 0.000000 3 H 2.163915 3.415994 0.000000 4 C 1.405368 2.428635 1.088767 0.000000 5 C 2.428826 1.404836 3.878118 2.789427 0.000000 6 C 2.809514 2.433421 3.403233 2.419168 1.395689 7 C 2.432820 2.807480 2.152062 1.395276 2.417555 8 H 3.417358 2.164985 4.967570 3.878931 1.089566 9 H 3.897749 3.417600 4.302806 3.406757 2.156171 10 H 3.417338 3.896396 2.474865 2.155453 3.405866 11 O 2.938860 2.498270 4.994550 4.338639 3.750615 12 O 3.118635 3.352544 4.445049 4.089368 4.439408 13 S 2.737477 3.041041 4.316337 3.967279 4.382520 14 C 1.487005 2.519055 2.702924 2.499534 3.800244 15 H 2.146107 2.992422 3.239644 3.093740 4.265462 16 H 2.160915 3.424570 2.387968 2.630140 4.572443 17 C 2.563525 1.503400 4.722258 3.834801 2.480818 18 H 3.191297 2.167188 5.281728 4.400480 2.912927 19 H 3.367636 2.167280 5.463634 4.524583 2.700536 6 7 8 9 10 6 C 0.000000 7 C 1.398533 0.000000 8 H 2.151585 3.401957 0.000000 9 H 1.088241 2.161660 2.474414 0.000000 10 H 2.161418 1.088922 4.301953 2.493499 0.000000 11 O 4.921881 5.157194 4.060859 5.872235 6.222910 12 O 5.169730 5.021664 5.010064 6.127480 5.904606 13 S 5.237213 5.067224 4.982523 6.275480 6.022500 14 C 4.296355 3.786830 4.680772 5.384593 4.654097 15 H 4.806903 4.332658 5.085129 5.874674 5.176501 16 H 4.810379 4.014449 5.534300 5.877448 4.693641 17 C 3.780210 4.308954 2.661231 4.636790 5.397738 18 H 4.200312 4.804844 2.920405 4.974608 5.870654 19 H 4.055688 4.800619 2.529049 4.758395 5.866332 11 12 13 14 15 11 O 0.000000 12 O 2.598756 0.000000 13 S 1.672001 1.460810 0.000000 14 C 2.628368 2.672424 1.840470 0.000000 15 H 2.834224 3.584245 2.420550 1.106717 0.000000 16 H 3.620529 2.965441 2.444721 1.107147 1.770993 17 C 1.431963 3.273301 2.724985 3.001800 3.264503 18 H 1.999290 4.282403 3.490282 3.577707 3.504902 19 H 2.029321 3.445398 3.283426 3.897068 4.303179 16 17 18 19 16 H 0.000000 17 C 4.060402 0.000000 18 H 4.681483 1.111203 0.000000 19 H 4.883175 1.111797 1.815251 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532117 -0.611885 0.401491 2 6 0 -0.642121 0.771446 0.169896 3 1 0 -1.579328 -2.505524 0.398211 4 6 0 -1.660489 -1.432470 0.232738 5 6 0 -1.876966 1.310046 -0.228392 6 6 0 -2.994963 0.489032 -0.383202 7 6 0 -2.885289 -0.885857 -0.151805 8 1 0 -1.966853 2.378713 -0.420815 9 1 0 -3.947322 0.919341 -0.686706 10 1 0 -3.752902 -1.532243 -0.275030 11 8 0 1.810358 1.162402 0.441652 12 8 0 1.942467 -0.564444 -1.495894 13 16 0 2.157197 -0.394068 -0.061032 14 6 0 0.762013 -1.219459 0.810474 15 1 0 0.925303 -1.101759 1.898732 16 1 0 0.791102 -2.307676 0.608705 17 6 0 0.501290 1.733222 0.336657 18 1 0 0.404609 2.308965 1.282144 19 1 0 0.559498 2.437152 -0.521939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0337722 0.7643468 0.6407409 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7246847126 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006163 0.001096 0.000636 Ang= -0.72 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) = -0.774850747871E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001232795 0.000614521 -0.000515960 2 6 0.000189537 0.000577164 0.000803271 3 1 0.000100303 0.000099648 0.000146740 4 6 -0.000777958 -0.000502584 -0.000216744 5 6 -0.000691489 -0.000710707 0.000077091 6 6 0.000469492 0.001047153 -0.000073926 7 6 0.000523049 -0.000635677 0.000445004 8 1 0.000101064 0.000076177 0.000038714 9 1 -0.000052683 -0.000180088 -0.000061335 10 1 -0.000091798 0.000118371 -0.000139775 11 8 -0.000879898 0.001171911 0.001140011 12 8 0.000022272 -0.000093770 0.000722929 13 16 -0.003583380 -0.002346464 0.000630823 14 6 0.002089137 0.000273122 -0.001652111 15 1 0.000024256 0.000183469 -0.000056843 16 1 0.000313063 0.001330390 -0.000294928 17 6 0.001099714 -0.000996875 -0.001238611 18 1 0.000006056 -0.000057758 0.000043285 19 1 -0.000093531 0.000031999 0.000202365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003583380 RMS 0.000869440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013863093 RMS 0.002854254 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 29 30 DE= -5.94D-05 DEPred=-5.32D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 3.9258D-01 6.7928D-01 Trust test= 1.12D+00 RLast= 2.26D-01 DXMaxT set to 3.93D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 ITU= 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.01355 0.01567 0.01809 0.01963 Eigenvalues --- 0.01979 0.02090 0.02105 0.02133 0.02243 Eigenvalues --- 0.02797 0.05392 0.05766 0.06200 0.10424 Eigenvalues --- 0.11239 0.12188 0.14503 0.15966 0.16000 Eigenvalues --- 0.16004 0.16382 0.16511 0.17771 0.22001 Eigenvalues --- 0.22575 0.22900 0.25306 0.25516 0.27753 Eigenvalues --- 0.33707 0.34630 0.34799 0.34841 0.34907 Eigenvalues --- 0.34991 0.35071 0.35647 0.35940 0.36964 Eigenvalues --- 0.39626 0.40392 0.41538 0.44855 0.45056 Eigenvalues --- 0.47281 0.51632 0.72966 0.99290 1.16257 Eigenvalues --- 9.41293 RFO step: Lambda=-1.06426553D-04 EMin= 1.25665335D-03 Quartic linear search produced a step of 0.01613. Iteration 1 RMS(Cart)= 0.01126654 RMS(Int)= 0.00013815 Iteration 2 RMS(Cart)= 0.00030939 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65864 -0.00327 0.00000 0.00029 0.00029 2.65893 R2 2.65576 0.00014 0.00000 -0.00034 -0.00034 2.65542 R3 2.81003 0.00082 0.00002 0.00100 0.00101 2.81105 R4 2.65476 -0.00067 0.00001 0.00051 0.00052 2.65527 R5 2.84101 -0.00398 0.00003 0.00087 0.00090 2.84191 R6 2.05747 -0.00002 0.00000 0.00005 0.00005 2.05752 R7 2.63669 0.00026 0.00000 0.00004 0.00004 2.63672 R8 2.63747 -0.00023 0.00000 -0.00005 -0.00005 2.63742 R9 2.05898 0.00004 0.00000 -0.00010 -0.00010 2.05888 R10 2.64284 0.00156 -0.00001 -0.00016 -0.00016 2.64268 R11 2.05648 0.00003 0.00000 -0.00001 -0.00001 2.05647 R12 2.05777 -0.00001 0.00000 -0.00002 -0.00002 2.05774 R13 3.15962 0.00109 0.00006 0.00679 0.00685 3.16648 R14 2.70602 -0.00323 -0.00002 0.00014 0.00012 2.70613 R15 2.76053 -0.00065 0.00002 0.00075 0.00077 2.76131 R16 2.09139 0.00001 0.00001 0.00011 0.00011 2.09150 R17 2.09220 -0.00129 0.00001 0.00060 0.00062 2.09282 R18 2.09987 -0.00001 -0.00001 -0.00068 -0.00069 2.09918 R19 2.10099 -0.00017 0.00001 0.00082 0.00083 2.10182 A1 2.08469 0.00033 0.00000 0.00049 0.00049 2.08518 A2 2.11189 -0.00463 0.00006 0.00011 0.00016 2.11205 A3 2.08658 0.00429 -0.00006 -0.00064 -0.00070 2.08588 A4 2.08561 0.00228 -0.00002 -0.00076 -0.00078 2.08483 A5 2.15471 -0.00997 0.00009 0.00152 0.00161 2.15632 A6 2.04283 0.00769 -0.00008 -0.00071 -0.00079 2.04204 A7 2.09136 0.00048 0.00000 0.00007 0.00007 2.09142 A8 2.10499 -0.00128 0.00001 0.00000 0.00002 2.10501 A9 2.08682 0.00080 -0.00001 -0.00007 -0.00008 2.08674 A10 2.10601 -0.00173 0.00002 0.00029 0.00031 2.10632 A11 2.09280 0.00074 -0.00001 -0.00042 -0.00043 2.09237 A12 2.08437 0.00099 -0.00001 0.00013 0.00012 2.08449 A13 2.09109 0.00010 0.00000 0.00006 0.00006 2.09115 A14 2.09364 0.00013 0.00000 -0.00023 -0.00024 2.09341 A15 2.09845 -0.00023 0.00001 0.00017 0.00018 2.09863 A16 2.09391 0.00031 -0.00001 -0.00010 -0.00011 2.09380 A17 2.09215 0.00005 0.00000 -0.00022 -0.00022 2.09193 A18 2.09712 -0.00036 0.00001 0.00031 0.00033 2.09745 A19 2.13966 -0.01068 -0.00017 -0.00961 -0.00978 2.12988 A20 1.95345 0.00083 -0.00007 -0.00424 -0.00431 1.94915 A21 1.93414 -0.00007 -0.00002 -0.00014 -0.00016 1.93398 A22 1.95449 0.00071 -0.00002 0.00002 0.00000 1.95449 A23 1.85444 0.00009 -0.00001 0.00007 0.00006 1.85450 A24 2.03577 -0.01386 0.00003 -0.00047 -0.00045 2.03532 A25 1.93871 0.00408 0.00001 0.00152 0.00153 1.94024 A26 1.93821 0.00221 -0.00008 -0.00339 -0.00347 1.93474 A27 1.79640 0.00243 -0.00008 -0.00118 -0.00126 1.79513 A28 1.83501 0.00637 0.00011 0.00286 0.00297 1.83798 A29 1.91091 -0.00088 0.00001 0.00101 0.00102 1.91193 D1 -0.00188 -0.00066 -0.00003 -0.00170 -0.00173 -0.00361 D2 3.13019 0.00017 0.00011 0.00520 0.00531 3.13551 D3 3.13049 -0.00150 -0.00005 -0.00632 -0.00637 3.12412 D4 -0.02062 -0.00067 0.00009 0.00058 0.00067 -0.01995 D5 3.12829 -0.00002 0.00003 0.00062 0.00065 3.12893 D6 -0.00795 0.00025 0.00002 0.00050 0.00052 -0.00743 D7 -0.00422 0.00085 0.00005 0.00517 0.00522 0.00100 D8 -3.14045 0.00112 0.00004 0.00505 0.00509 -3.13537 D9 1.42774 0.00029 0.00039 0.00640 0.00680 1.43454 D10 -2.78811 0.00082 0.00036 0.00641 0.00677 -2.78135 D11 -1.72308 -0.00057 0.00038 0.00178 0.00216 -1.72092 D12 0.34425 -0.00004 0.00034 0.00178 0.00213 0.34638 D13 0.01086 0.00064 0.00002 0.00191 0.00193 0.01278 D14 -3.12917 0.00039 0.00001 0.00024 0.00025 -3.12892 D15 -3.12182 -0.00004 -0.00011 -0.00457 -0.00467 -3.12649 D16 0.02134 -0.00029 -0.00012 -0.00623 -0.00635 0.01499 D17 0.24921 -0.00345 -0.00109 -0.02652 -0.02761 0.22160 D18 -1.80136 -0.00013 -0.00101 -0.02579 -0.02681 -1.82817 D19 2.35072 -0.00339 -0.00098 -0.02577 -0.02675 2.32396 D20 -2.90169 -0.00267 -0.00095 -0.01978 -0.02073 -2.92241 D21 1.33093 0.00065 -0.00088 -0.01905 -0.01992 1.31101 D22 -0.80018 -0.00261 -0.00084 -0.01903 -0.01987 -0.82005 D23 0.00888 0.00019 0.00000 0.00053 0.00053 0.00941 D24 -3.13715 -0.00012 0.00000 -0.00005 -0.00006 -3.13720 D25 -3.12736 0.00046 -0.00001 0.00041 0.00040 -3.12696 D26 0.00979 0.00015 -0.00001 -0.00017 -0.00019 0.00961 D27 -0.01000 -0.00019 0.00000 -0.00088 -0.00088 -0.01088 D28 3.13548 -0.00014 -0.00001 -0.00125 -0.00125 3.13423 D29 3.13004 0.00005 0.00001 0.00077 0.00079 3.13082 D30 -0.00767 0.00010 0.00001 0.00041 0.00042 -0.00725 D31 0.00010 -0.00022 -0.00001 -0.00035 -0.00035 -0.00025 D32 -3.13704 0.00009 -0.00001 0.00024 0.00024 -3.13680 D33 3.13780 -0.00026 -0.00001 0.00002 0.00001 3.13781 D34 0.00066 0.00005 0.00000 0.00061 0.00061 0.00126 D35 1.09062 -0.00031 -0.00084 -0.01984 -0.02069 1.06993 D36 0.32912 -0.00271 0.00147 0.03620 0.03767 0.36678 D37 2.45614 -0.00385 0.00144 0.03697 0.03842 2.49455 D38 -1.82648 -0.00145 0.00146 0.03868 0.04015 -1.78633 Item Value Threshold Converged? Maximum Force 0.013863 0.000450 NO RMS Force 0.002854 0.000300 NO Maximum Displacement 0.046360 0.001800 NO RMS Displacement 0.011309 0.001200 NO Predicted change in Energy=-5.414921D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461151 -0.476655 0.631314 2 6 0 -0.662271 0.814579 0.109740 3 1 0 -1.343768 -2.427273 0.944640 4 6 0 -1.497170 -1.422790 0.553551 5 6 0 -1.894495 1.135515 -0.484363 6 6 0 -2.921703 0.192788 -0.547507 7 6 0 -2.721542 -1.089536 -0.026708 8 1 0 -2.053697 2.129513 -0.901093 9 1 0 -3.873623 0.456444 -1.004224 10 1 0 -3.517408 -1.831027 -0.076858 11 8 0 1.709430 1.498037 0.496845 12 8 0 2.166847 -0.540721 -1.047820 13 16 0 2.229255 -0.087162 0.339823 14 6 0 0.837057 -0.860558 1.247800 15 1 0 0.890058 -0.517312 2.298670 16 1 0 0.975208 -1.959088 1.273154 17 6 0 0.378963 1.898922 0.150665 18 1 0 0.139133 2.656232 0.927149 19 1 0 0.470680 2.397307 -0.839421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407044 0.000000 3 H 2.163815 3.416299 0.000000 4 C 1.405188 2.428960 1.088792 0.000000 5 C 2.428642 1.405110 3.877990 2.789276 0.000000 6 C 2.809286 2.433851 3.403102 2.419032 1.395664 7 C 2.432691 2.808001 2.152050 1.395294 2.417500 8 H 3.417102 2.164926 4.967397 3.878733 1.089514 9 H 3.897515 3.417888 4.302797 3.406716 2.156002 10 H 3.417095 3.896904 2.474607 2.155327 3.405919 11 O 2.937501 2.498386 4.993055 4.337826 3.752662 12 O 3.119290 3.343754 4.455715 4.094809 4.429644 13 S 2.734037 3.037598 4.313747 3.964319 4.379445 14 C 1.487542 2.519772 2.702313 2.499340 3.800799 15 H 2.146507 2.995842 3.235942 3.092602 4.269759 16 H 2.161641 3.424631 2.388465 2.630227 4.571720 17 C 2.565186 1.503876 4.723787 3.836139 2.480859 18 H 3.203567 2.168431 5.295406 4.410837 2.905269 19 H 3.360212 2.165528 5.454508 4.517294 2.704115 6 7 8 9 10 6 C 0.000000 7 C 1.398446 0.000000 8 H 2.151595 3.401888 0.000000 9 H 1.088236 2.161685 2.474253 0.000000 10 H 2.161528 1.088911 4.302057 2.493877 0.000000 11 O 4.923591 5.157825 4.063757 5.874403 6.223475 12 O 5.165432 5.023964 4.996466 6.122379 5.909181 13 S 5.234319 5.064533 4.979679 6.272727 6.019870 14 C 4.296620 3.786876 4.681317 5.384851 4.653804 15 H 4.809832 4.333414 5.090173 5.877922 5.176363 16 H 4.809500 4.013941 5.533378 5.876428 4.692817 17 C 3.780573 4.309928 2.660301 4.636702 5.398704 18 H 4.196652 4.808751 2.903172 4.967040 5.874847 19 H 4.056277 4.796755 2.539291 4.760995 5.862180 11 12 13 14 15 11 O 0.000000 12 O 2.598413 0.000000 13 S 1.675628 1.461220 0.000000 14 C 2.624488 2.672173 1.833243 0.000000 15 H 2.824814 3.581862 2.411547 1.106777 0.000000 16 H 3.618487 2.969628 2.438821 1.107473 1.771342 17 C 1.432024 3.253421 2.721010 3.004711 3.273122 18 H 1.998102 4.269969 3.498539 3.599685 3.537844 19 H 2.031944 3.398885 3.264321 3.886439 4.303312 16 17 18 19 16 H 0.000000 17 C 4.061986 0.000000 18 H 4.703182 1.110840 0.000000 19 H 4.867823 1.112236 1.815967 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532524 -0.613997 0.399340 2 6 0 -0.639928 0.770412 0.172077 3 1 0 -1.583033 -2.505686 0.393057 4 6 0 -1.662447 -1.432067 0.230256 5 6 0 -1.874445 1.311703 -0.224540 6 6 0 -2.994176 0.493130 -0.379525 7 6 0 -2.886874 -0.882358 -0.151118 8 1 0 -1.962621 2.381006 -0.413905 9 1 0 -3.946096 0.926132 -0.680547 10 1 0 -3.755646 -1.527109 -0.274641 11 8 0 1.811522 1.155298 0.462226 12 8 0 1.940637 -0.542885 -1.500236 13 16 0 2.153754 -0.399047 -0.061814 14 6 0 0.762722 -1.226871 0.798718 15 1 0 0.929785 -1.118653 1.887448 16 1 0 0.789751 -2.313671 0.587458 17 6 0 0.506462 1.730414 0.332796 18 1 0 0.404486 2.324335 1.265975 19 1 0 0.573295 2.416892 -0.539758 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0361094 0.7647713 0.6413706 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7893992026 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002455 -0.000099 0.000476 Ang= -0.29 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) = -0.775587646178E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001388159 0.000690876 -0.000737620 2 6 0.000093581 0.000370281 0.000612393 3 1 0.000098393 0.000104298 0.000133747 4 6 -0.000859120 -0.000502742 -0.000097509 5 6 -0.000519546 -0.000617540 0.000460047 6 6 0.000453565 0.001082388 -0.000053422 7 6 0.000511107 -0.000681061 0.000449932 8 1 0.000097665 0.000083899 -0.000017697 9 1 -0.000061580 -0.000201753 -0.000091724 10 1 -0.000112537 0.000136123 -0.000144555 11 8 -0.001317384 0.000487793 0.000916582 12 8 -0.000174824 -0.000126293 0.000851119 13 16 -0.001291761 -0.000807265 -0.000465027 14 6 0.000674884 -0.000378134 -0.000987923 15 1 -0.000250349 0.000094531 0.000341691 16 1 0.000114948 0.001248226 -0.000206681 17 6 0.001241504 -0.001080357 -0.001447903 18 1 -0.000045208 0.000006083 0.000095187 19 1 -0.000041498 0.000090647 0.000389362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447903 RMS 0.000625146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006165510 RMS 0.001309705 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 28 27 29 30 31 DE= -7.37D-05 DEPred=-5.41D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 9.41D-02 DXNew= 6.6023D-01 2.8217D-01 Trust test= 1.36D+00 RLast= 9.41D-02 DXMaxT set to 3.93D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 ITU= 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00050 0.01424 0.01588 0.01805 0.01962 Eigenvalues --- 0.01976 0.02090 0.02105 0.02133 0.02230 Eigenvalues --- 0.02812 0.05406 0.05731 0.06249 0.10536 Eigenvalues --- 0.11226 0.12666 0.14739 0.15982 0.16000 Eigenvalues --- 0.16003 0.16306 0.16467 0.18450 0.22000 Eigenvalues --- 0.22590 0.22811 0.25227 0.25387 0.27755 Eigenvalues --- 0.33830 0.34709 0.34810 0.34848 0.34926 Eigenvalues --- 0.35038 0.35081 0.35668 0.36098 0.36790 Eigenvalues --- 0.39595 0.40421 0.41595 0.44180 0.45332 Eigenvalues --- 0.47283 0.51200 0.73002 1.00154 1.15416 Eigenvalues --- 5.11693 RFO step: Lambda=-3.96319783D-04 EMin= 5.02094308D-04 Quartic linear search produced a step of 1.31957. Iteration 1 RMS(Cart)= 0.09318425 RMS(Int)= 0.01645734 Iteration 2 RMS(Cart)= 0.04517776 RMS(Int)= 0.00100561 Iteration 3 RMS(Cart)= 0.00148792 RMS(Int)= 0.00004255 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00004255 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65893 -0.00186 0.00038 -0.00074 -0.00035 2.65858 R2 2.65542 0.00042 -0.00045 0.00080 0.00035 2.65577 R3 2.81105 -0.00013 0.00134 0.00152 0.00286 2.81391 R4 2.65527 -0.00050 0.00068 0.00076 0.00145 2.65672 R5 2.84191 -0.00215 0.00119 0.00219 0.00337 2.84529 R6 2.05752 -0.00003 0.00006 0.00014 0.00020 2.05772 R7 2.63672 -0.00012 0.00005 -0.00020 -0.00016 2.63656 R8 2.63742 -0.00040 -0.00006 -0.00046 -0.00052 2.63691 R9 2.05888 0.00007 -0.00013 0.00014 0.00001 2.05890 R10 2.64268 0.00097 -0.00022 -0.00063 -0.00086 2.64182 R11 2.05647 0.00004 -0.00001 0.00000 -0.00002 2.05645 R12 2.05774 0.00000 -0.00003 -0.00020 -0.00023 2.05752 R13 3.16648 0.00039 0.00904 0.01088 0.01992 3.18640 R14 2.70613 -0.00215 0.00015 -0.00412 -0.00397 2.70216 R15 2.76131 -0.00076 0.00102 0.00234 0.00336 2.76466 R16 2.09150 0.00034 0.00015 0.00168 0.00183 2.09333 R17 2.09282 -0.00123 0.00081 0.00081 0.00163 2.09445 R18 2.09918 0.00008 -0.00091 0.00028 -0.00062 2.09856 R19 2.10182 -0.00031 0.00110 0.00100 0.00210 2.10392 A1 2.08518 0.00022 0.00065 -0.00125 -0.00059 2.08459 A2 2.11205 -0.00203 0.00021 0.01133 0.01152 2.12357 A3 2.08588 0.00181 -0.00092 -0.00995 -0.01089 2.07499 A4 2.08483 0.00104 -0.00103 -0.00102 -0.00209 2.08274 A5 2.15632 -0.00458 0.00212 0.01254 0.01457 2.17088 A6 2.04204 0.00354 -0.00104 -0.01150 -0.01263 2.02941 A7 2.09142 0.00019 0.00009 -0.00068 -0.00059 2.09083 A8 2.10501 -0.00069 0.00002 0.00217 0.00220 2.10721 A9 2.08674 0.00050 -0.00011 -0.00149 -0.00160 2.08514 A10 2.10632 -0.00071 0.00041 0.00199 0.00242 2.10874 A11 2.09237 0.00025 -0.00057 -0.00088 -0.00146 2.09092 A12 2.08449 0.00047 0.00016 -0.00112 -0.00097 2.08352 A13 2.09115 0.00007 0.00008 -0.00078 -0.00070 2.09045 A14 2.09341 0.00016 -0.00031 -0.00003 -0.00035 2.09306 A15 2.09863 -0.00023 0.00023 0.00081 0.00105 2.09967 A16 2.09380 0.00007 -0.00014 -0.00109 -0.00124 2.09255 A17 2.09193 0.00020 -0.00029 0.00019 -0.00010 2.09183 A18 2.09745 -0.00026 0.00043 0.00091 0.00134 2.09879 A19 2.12988 -0.00446 -0.01291 -0.02536 -0.03827 2.09160 A20 1.94915 0.00079 -0.00569 -0.01090 -0.01658 1.93256 A21 1.93398 -0.00045 -0.00021 -0.00701 -0.00725 1.92673 A22 1.95449 0.00039 0.00001 -0.00519 -0.00521 1.94928 A23 1.85450 0.00009 0.00008 -0.00106 -0.00103 1.85347 A24 2.03532 -0.00617 -0.00059 0.00140 0.00082 2.03614 A25 1.94024 0.00175 0.00202 0.00320 0.00521 1.94546 A26 1.93474 0.00113 -0.00458 -0.00991 -0.01450 1.92023 A27 1.79513 0.00106 -0.00167 -0.01085 -0.01251 1.78263 A28 1.83798 0.00283 0.00392 0.01580 0.01974 1.85773 A29 1.91193 -0.00046 0.00135 0.00106 0.00244 1.91437 D1 -0.00361 -0.00024 -0.00228 -0.00187 -0.00416 -0.00776 D2 3.13551 0.00014 0.00701 0.01084 0.01798 -3.12970 D3 3.12412 -0.00041 -0.00841 0.00857 0.00016 3.12428 D4 -0.01995 -0.00003 0.00088 0.02127 0.02230 0.00234 D5 3.12893 0.00005 0.00085 0.00457 0.00542 3.13436 D6 -0.00743 0.00011 0.00069 0.00348 0.00420 -0.00323 D7 0.00100 0.00025 0.00688 -0.00588 0.00105 0.00205 D8 -3.13537 0.00032 0.00671 -0.00697 -0.00017 -3.13554 D9 1.43454 0.00025 0.00897 0.06388 0.07284 1.50738 D10 -2.78135 0.00033 0.00893 0.05449 0.06345 -2.71789 D11 -1.72092 0.00006 0.00285 0.07439 0.07720 -1.64372 D12 0.34638 0.00014 0.00281 0.06500 0.06782 0.41420 D13 0.01278 0.00021 0.00254 -0.00070 0.00182 0.01460 D14 -3.12892 0.00019 0.00033 -0.00179 -0.00152 -3.13044 D15 -3.12649 -0.00014 -0.00617 -0.01262 -0.01859 3.13810 D16 0.01499 -0.00015 -0.00838 -0.01371 -0.02193 -0.00694 D17 0.22160 -0.00163 -0.03643 -0.17667 -0.21310 0.00850 D18 -1.82817 -0.00006 -0.03537 -0.16579 -0.20118 -2.02934 D19 2.32396 -0.00147 -0.03530 -0.16246 -0.19779 2.12617 D20 -2.92241 -0.00126 -0.02735 -0.16424 -0.19156 -3.11397 D21 1.31101 0.00030 -0.02629 -0.15336 -0.17964 1.13137 D22 -0.82005 -0.00110 -0.02622 -0.15003 -0.17625 -0.99630 D23 0.00941 0.00004 0.00070 -0.00249 -0.00180 0.00761 D24 -3.13720 -0.00007 -0.00008 -0.00154 -0.00163 -3.13883 D25 -3.12696 0.00010 0.00053 -0.00358 -0.00303 -3.12999 D26 0.00961 -0.00001 -0.00025 -0.00263 -0.00285 0.00675 D27 -0.01088 -0.00005 -0.00117 0.00171 0.00058 -0.01031 D28 3.13423 0.00002 -0.00165 0.00088 -0.00077 3.13346 D29 3.13082 -0.00003 0.00104 0.00279 0.00390 3.13472 D30 -0.00725 0.00003 0.00055 0.00197 0.00255 -0.00470 D31 -0.00025 -0.00007 -0.00047 -0.00012 -0.00060 -0.00086 D32 -3.13680 0.00004 0.00031 -0.00107 -0.00077 -3.13758 D33 3.13781 -0.00014 0.00002 0.00071 0.00074 3.13856 D34 0.00126 -0.00003 0.00080 -0.00024 0.00058 0.00184 D35 1.06993 -0.00085 -0.02730 -0.13199 -0.15929 0.91064 D36 0.36678 -0.00119 0.04971 0.22718 0.27689 0.64368 D37 2.49455 -0.00180 0.05069 0.22407 0.27481 2.76936 D38 -1.78633 -0.00081 0.05298 0.22679 0.27972 -1.50661 Item Value Threshold Converged? Maximum Force 0.006166 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.358457 0.001800 NO RMS Displacement 0.099566 0.001200 NO Predicted change in Energy=-5.060475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.466525 -0.495165 0.620830 2 6 0 -0.662002 0.800951 0.109828 3 1 0 -1.368748 -2.434772 0.945721 4 6 0 -1.515884 -1.427898 0.558094 5 6 0 -1.901511 1.135755 -0.462899 6 6 0 -2.940295 0.205446 -0.513588 7 6 0 -2.746217 -1.080482 -0.000647 8 1 0 -2.057732 2.134058 -0.870384 9 1 0 -3.896295 0.482644 -0.953430 10 1 0 -3.550194 -1.813676 -0.039555 11 8 0 1.662510 1.538021 0.655047 12 8 0 2.283445 -0.353928 -1.007684 13 16 0 2.291943 -0.007530 0.413687 14 6 0 0.831893 -0.912260 1.218682 15 1 0 0.866651 -0.642820 2.292597 16 1 0 0.970655 -2.010835 1.170935 17 6 0 0.387377 1.880676 0.106135 18 1 0 0.085491 2.742954 0.737462 19 1 0 0.575240 2.226074 -0.935473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406859 0.000000 3 H 2.163709 3.415862 0.000000 4 C 1.405375 2.428544 1.088899 0.000000 5 C 2.427665 1.405878 3.875141 2.786297 0.000000 6 C 2.810213 2.435958 3.401485 2.417697 1.395391 7 C 2.434302 2.809973 2.151078 1.395210 2.416384 8 H 3.415915 2.164729 4.964589 3.875780 1.089521 9 H 3.898427 3.419429 4.301929 3.406058 2.155537 10 H 3.418127 3.898749 2.472900 2.155093 3.405367 11 O 2.944114 2.498778 5.005607 4.348363 3.756842 12 O 3.199115 3.355329 4.635107 4.247349 4.475467 13 S 2.808886 3.077622 4.424389 4.066674 4.434023 14 C 1.489054 2.529105 2.689864 2.492853 3.807043 15 H 2.143353 3.030797 3.165782 3.049807 4.291714 16 H 2.159944 3.420184 2.388148 2.626455 4.562870 17 C 2.576564 1.505661 4.734129 3.843609 2.473401 18 H 3.286905 2.173487 5.382103 4.471306 2.823496 19 H 3.303407 2.157405 5.389014 4.467108 2.747075 6 7 8 9 10 6 C 0.000000 7 C 1.397993 0.000000 8 H 2.150759 3.400547 0.000000 9 H 1.088227 2.161906 2.472727 0.000000 10 H 2.161837 1.088791 4.301432 2.495604 0.000000 11 O 4.932268 5.169465 4.064775 5.882290 6.236075 12 O 5.276787 5.180686 5.005471 6.236344 6.090934 13 S 5.318036 5.167780 5.015467 6.356380 6.131733 14 C 4.298770 3.783905 4.689795 5.386984 4.647407 15 H 4.804900 4.301550 5.125184 5.872735 5.130142 16 H 4.800526 4.006657 5.524333 5.866649 4.684254 17 C 3.776751 4.312687 2.645062 4.628933 5.401289 18 H 4.142397 4.814773 2.747604 4.880854 5.880888 19 H 4.076752 4.779047 2.635384 4.799427 5.843069 11 12 13 14 15 11 O 0.000000 12 O 2.594168 0.000000 13 S 1.686170 1.462997 0.000000 14 C 2.647921 2.715777 1.896918 0.000000 15 H 2.840955 3.603140 2.442406 1.107745 0.000000 16 H 3.652285 3.035645 2.516437 1.108333 1.772120 17 C 1.429923 3.135143 2.699496 3.039054 3.373181 18 H 1.986364 4.179379 3.540963 3.761553 3.806852 19 H 2.045807 3.095091 3.123506 3.815154 4.328499 16 17 18 19 16 H 0.000000 17 C 4.076502 0.000000 18 H 4.854887 1.110510 0.000000 19 H 4.748127 1.113346 1.818166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.565581 -0.648159 0.341289 2 6 0 -0.645417 0.744654 0.159763 3 1 0 -1.663138 -2.512580 0.310707 4 6 0 -1.719758 -1.433252 0.178247 5 6 0 -1.877467 1.323984 -0.190841 6 6 0 -3.019947 0.537362 -0.342762 7 6 0 -2.940137 -0.845922 -0.156908 8 1 0 -1.945648 2.400596 -0.343532 9 1 0 -3.967798 1.002082 -0.607055 10 1 0 -3.825906 -1.467548 -0.277154 11 8 0 1.785527 1.102797 0.613781 12 8 0 2.045948 -0.394038 -1.488925 13 16 0 2.206540 -0.395635 -0.034769 14 6 0 0.716992 -1.318706 0.691514 15 1 0 0.867293 -1.315200 1.789009 16 1 0 0.720416 -2.383059 0.382412 17 6 0 0.521007 1.687553 0.291709 18 1 0 0.373732 2.401459 1.129492 19 1 0 0.666467 2.249255 -0.658487 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0767709 0.7436093 0.6264023 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 342.8745514308 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 -0.021270 0.005240 0.002323 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758765033321E-01 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006461653 0.001548438 -0.001277502 2 6 -0.000161422 -0.000016280 0.000488310 3 1 0.000150051 0.000097809 0.000059001 4 6 -0.001382127 -0.000753989 -0.000093459 5 6 -0.000572734 -0.000341084 0.000903094 6 6 0.000337327 0.001343491 -0.000207948 7 6 0.000661536 -0.000941559 0.000621940 8 1 0.000055672 0.000064863 -0.000130824 9 1 -0.000049870 -0.000263955 -0.000087969 10 1 -0.000153752 0.000192395 -0.000146877 11 8 0.000240789 -0.002638379 0.000605506 12 8 0.000927197 0.000238295 0.003015978 13 16 -0.022433509 -0.010212811 0.005471849 14 6 0.012028376 0.007812691 -0.004703585 15 1 0.000279646 -0.000032056 -0.001325158 16 1 0.002511440 0.004737514 -0.002062549 17 6 0.001201442 -0.001423867 -0.001930949 18 1 -0.000141714 0.000155222 0.000218897 19 1 0.000039999 0.000433264 0.000582246 ------------------------------------------------------------------- Cartesian Forces: Max 0.022433509 RMS 0.004144532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083294981 RMS 0.016468848 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 28 27 29 30 32 31 DE= 1.68D-03 DEPred=-5.06D-05 R=-3.32D+01 Trust test=-3.32D+01 RLast= 7.11D-01 DXMaxT set to 1.96D-01 ITU= -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 ITU= -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83064. Iteration 1 RMS(Cart)= 0.08439105 RMS(Int)= 0.00718253 Iteration 2 RMS(Cart)= 0.01437004 RMS(Int)= 0.00021848 Iteration 3 RMS(Cart)= 0.00028355 RMS(Int)= 0.00000574 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65858 -0.01953 0.00029 0.00000 0.00029 2.65887 R2 2.65577 -0.00106 -0.00029 0.00000 -0.00029 2.65548 R3 2.81391 0.00617 -0.00237 0.00000 -0.00237 2.81153 R4 2.65672 -0.00463 -0.00121 0.00000 -0.00121 2.65552 R5 2.84529 -0.02372 -0.00280 0.00000 -0.00280 2.84249 R6 2.05772 -0.00005 -0.00017 0.00000 -0.00017 2.05755 R7 2.63656 0.00405 0.00013 0.00000 0.00013 2.63670 R8 2.63691 0.00165 0.00043 0.00000 0.00043 2.63734 R9 2.05890 0.00010 -0.00001 0.00000 -0.00001 2.05889 R10 2.64182 0.00748 0.00071 0.00000 0.00071 2.64254 R11 2.05645 0.00001 0.00001 0.00000 0.00001 2.05646 R12 2.05752 -0.00001 0.00019 0.00000 0.00019 2.05771 R13 3.18640 -0.00010 -0.01655 0.00000 -0.01655 3.16985 R14 2.70216 -0.01245 0.00330 0.00000 0.00330 2.70546 R15 2.76466 -0.00299 -0.00279 0.00000 -0.00279 2.76187 R16 2.09333 -0.00128 -0.00152 0.00000 -0.00152 2.09181 R17 2.09445 -0.00429 -0.00135 0.00000 -0.00135 2.09310 R18 2.09856 0.00028 0.00052 0.00000 0.00052 2.09908 R19 2.10392 -0.00040 -0.00174 0.00000 -0.00174 2.10218 A1 2.08459 0.00055 0.00049 0.00000 0.00049 2.08508 A2 2.12357 -0.02846 -0.00957 0.00000 -0.00957 2.11400 A3 2.07499 0.02787 0.00905 0.00000 0.00905 2.08404 A4 2.08274 0.01572 0.00173 0.00000 0.00174 2.08448 A5 2.17088 -0.06316 -0.01210 0.00000 -0.01209 2.15879 A6 2.02941 0.04738 0.01049 0.00000 0.01050 2.03991 A7 2.09083 0.00331 0.00049 0.00000 0.00049 2.09132 A8 2.10721 -0.00698 -0.00182 0.00000 -0.00182 2.10538 A9 2.08514 0.00367 0.00133 0.00000 0.00133 2.08647 A10 2.10874 -0.01154 -0.00201 0.00000 -0.00201 2.10673 A11 2.09092 0.00573 0.00121 0.00000 0.00121 2.09213 A12 2.08352 0.00581 0.00081 0.00000 0.00081 2.08433 A13 2.09045 -0.00003 0.00058 0.00000 0.00058 2.09103 A14 2.09306 0.00027 0.00029 0.00000 0.00029 2.09335 A15 2.09967 -0.00023 -0.00087 0.00000 -0.00087 2.09880 A16 2.09255 0.00225 0.00103 0.00000 0.00103 2.09359 A17 2.09183 -0.00083 0.00008 0.00000 0.00008 2.09191 A18 2.09879 -0.00142 -0.00111 0.00000 -0.00111 2.09767 A19 2.09160 -0.04765 0.03179 0.00000 0.03179 2.12340 A20 1.93256 0.00223 0.01377 0.00000 0.01377 1.94634 A21 1.92673 0.00059 0.00602 0.00000 0.00603 1.93276 A22 1.94928 0.00387 0.00433 0.00000 0.00433 1.95361 A23 1.85347 0.00042 0.00085 0.00000 0.00086 1.85434 A24 2.03614 -0.08329 -0.00068 0.00000 -0.00068 2.03546 A25 1.94546 0.02703 -0.00433 0.00000 -0.00433 1.94113 A26 1.92023 0.01155 0.01205 0.00000 0.01205 1.93228 A27 1.78263 0.01841 0.01039 0.00000 0.01039 1.79301 A28 1.85773 0.03369 -0.01640 0.00000 -0.01640 1.84132 A29 1.91437 -0.00522 -0.00202 0.00000 -0.00203 1.91234 D1 -0.00776 -0.00249 0.00345 0.00000 0.00345 -0.00431 D2 -3.12970 0.00055 -0.01494 0.00000 -0.01496 3.13853 D3 3.12428 -0.00615 -0.00013 0.00000 -0.00013 3.12415 D4 0.00234 -0.00311 -0.01852 0.00000 -0.01854 -0.01620 D5 3.13436 -0.00048 -0.00450 0.00000 -0.00450 3.12985 D6 -0.00323 0.00050 -0.00348 0.00000 -0.00349 -0.00672 D7 0.00205 0.00339 -0.00088 0.00000 -0.00088 0.00117 D8 -3.13554 0.00436 0.00014 0.00000 0.00013 -3.13541 D9 1.50738 0.00168 -0.06050 0.00000 -0.06050 1.44688 D10 -2.71789 0.00503 -0.05270 0.00000 -0.05271 -2.77060 D11 -1.64372 -0.00211 -0.06413 0.00000 -0.06412 -1.70784 D12 0.41420 0.00124 -0.05633 0.00000 -0.05633 0.35786 D13 0.01460 0.00279 -0.00151 0.00000 -0.00151 0.01310 D14 -3.13044 0.00199 0.00126 0.00000 0.00127 -3.12917 D15 3.13810 -0.00121 0.01545 0.00000 0.01542 -3.12967 D16 -0.00694 -0.00202 0.01822 0.00000 0.01820 0.01125 D17 0.00850 -0.01189 0.17701 0.00000 0.17701 0.18551 D18 -2.02934 0.00109 0.16710 0.00000 0.16711 -1.86224 D19 2.12617 -0.01847 0.16429 0.00000 0.16429 2.29047 D20 -3.11397 -0.00865 0.15912 0.00000 0.15912 -2.95486 D21 1.13137 0.00433 0.14921 0.00000 0.14921 1.28058 D22 -0.99630 -0.01524 0.14640 0.00000 0.14640 -0.84990 D23 0.00761 0.00109 0.00150 0.00000 0.00150 0.00911 D24 -3.13883 -0.00017 0.00135 0.00000 0.00135 -3.13748 D25 -3.12999 0.00206 0.00251 0.00000 0.00251 -3.12748 D26 0.00675 0.00080 0.00237 0.00000 0.00237 0.00912 D27 -0.01031 -0.00109 -0.00048 0.00000 -0.00048 -0.01079 D28 3.13346 -0.00074 0.00064 0.00000 0.00064 3.13410 D29 3.13472 -0.00028 -0.00324 0.00000 -0.00325 3.13147 D30 -0.00470 0.00006 -0.00212 0.00000 -0.00212 -0.00683 D31 -0.00086 -0.00076 0.00050 0.00000 0.00050 -0.00035 D32 -3.13758 0.00050 0.00064 0.00000 0.00064 -3.13693 D33 3.13856 -0.00110 -0.00062 0.00000 -0.00062 3.13794 D34 0.00184 0.00016 -0.00048 0.00000 -0.00048 0.00136 D35 0.91064 0.00165 0.13231 0.00000 0.13231 1.04295 D36 0.64368 -0.02341 -0.23000 0.00000 -0.23000 0.41368 D37 2.76936 -0.02321 -0.22826 0.00000 -0.22827 2.54109 D38 -1.50661 -0.00852 -0.23235 0.00000 -0.23234 -1.73895 Item Value Threshold Converged? Maximum Force 0.083295 0.000450 NO RMS Force 0.016469 0.000300 NO Maximum Displacement 0.305447 0.001800 NO RMS Displacement 0.083652 0.001200 NO Predicted change in Energy=-1.068314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461425 -0.479492 0.629145 2 6 0 -0.662144 0.812901 0.110382 3 1 0 -1.346390 -2.429044 0.942359 4 6 0 -1.499152 -1.423905 0.552657 5 6 0 -1.895571 1.135973 -0.480365 6 6 0 -2.924189 0.194796 -0.542654 7 6 0 -2.724519 -1.088473 -0.024204 8 1 0 -2.054686 2.130964 -0.894754 9 1 0 -3.876793 0.460579 -0.996701 10 1 0 -3.521327 -1.828984 -0.073430 11 8 0 1.702496 1.503686 0.526980 12 8 0 2.183114 -0.510357 -1.041698 13 16 0 2.235589 -0.077238 0.353185 14 6 0 0.836852 -0.868789 1.242714 15 1 0 0.886189 -0.538790 2.298169 16 1 0 0.975789 -1.967593 1.254794 17 6 0 0.379953 1.897050 0.145117 18 1 0 0.127993 2.672854 0.899097 19 1 0 0.488023 2.371076 -0.855436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407012 0.000000 3 H 2.163797 3.416224 0.000000 4 C 1.405220 2.428887 1.088810 0.000000 5 C 2.428479 1.405239 3.877510 2.788773 0.000000 6 C 2.809446 2.434206 3.402830 2.418808 1.395618 7 C 2.432965 2.808332 2.151886 1.395281 2.417312 8 H 3.416904 2.164893 4.966925 3.878236 1.089516 9 H 3.897672 3.418148 4.302652 3.406607 2.155923 10 H 3.417271 3.897213 2.474318 2.155288 3.405826 11 O 2.937004 2.498452 4.993457 4.338433 3.754470 12 O 3.128299 3.342723 4.480540 4.115291 4.434092 13 S 2.740775 3.041079 4.325354 3.975122 4.385564 14 C 1.487798 2.521358 2.700213 2.498249 3.801868 15 H 2.145978 3.001803 3.224234 3.085465 4.273555 16 H 2.161357 3.423982 2.388110 2.629435 4.570296 17 C 2.567129 1.504178 4.725563 3.837430 2.479612 18 H 3.218318 2.169289 5.310842 4.421658 2.891320 19 H 3.351294 2.164162 5.444106 4.509265 2.710660 6 7 8 9 10 6 C 0.000000 7 C 1.398370 0.000000 8 H 2.151455 3.401663 0.000000 9 H 1.088234 2.161723 2.473996 0.000000 10 H 2.161581 1.088891 4.301953 2.494170 0.000000 11 O 4.925802 5.159608 4.065861 5.876917 6.225393 12 O 5.179849 5.045233 4.995710 6.137363 5.934389 13 S 5.244029 5.076189 4.983972 6.282727 6.032636 14 C 4.296997 3.786384 4.682764 5.385225 4.652734 15 H 4.809097 4.328138 5.096184 5.877152 5.168683 16 H 4.807970 4.012601 5.531953 5.874760 4.691209 17 C 3.779955 4.310425 2.657728 4.635417 5.399174 18 H 4.187510 4.810082 2.876740 4.952427 5.876214 19 H 4.059214 4.793731 2.554323 4.766715 5.858918 11 12 13 14 15 11 O 0.000000 12 O 2.597714 0.000000 13 S 1.677414 1.461521 0.000000 14 C 2.624930 2.675712 1.836922 0.000000 15 H 2.824036 3.582950 2.411819 1.106941 0.000000 16 H 3.620441 2.975743 2.444061 1.107619 1.771478 17 C 1.431668 3.233501 2.717442 3.010539 3.290171 18 H 1.996117 4.257116 3.507562 3.628194 3.584261 19 H 2.034302 3.348236 3.241759 3.875648 4.309419 16 17 18 19 16 H 0.000000 17 C 4.064710 0.000000 18 H 4.730647 1.110784 0.000000 19 H 4.849231 1.112424 1.816336 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536005 -0.618872 0.390222 2 6 0 -0.640178 0.766902 0.170081 3 1 0 -1.592690 -2.507083 0.380626 4 6 0 -1.669336 -1.432548 0.222486 5 6 0 -1.874957 1.313368 -0.219015 6 6 0 -2.997827 0.499023 -0.373144 7 6 0 -2.893766 -0.877715 -0.151330 8 1 0 -1.960858 2.383853 -0.402663 9 1 0 -3.949610 0.936430 -0.668166 10 1 0 -3.764852 -1.519461 -0.274023 11 8 0 1.808595 1.147276 0.488022 12 8 0 1.954529 -0.518294 -1.500117 13 16 0 2.158996 -0.399647 -0.057841 14 6 0 0.757928 -1.240222 0.781637 15 1 0 0.922428 -1.149059 1.872483 16 1 0 0.782058 -2.323955 0.554133 17 6 0 0.508845 1.725109 0.325443 18 1 0 0.397883 2.340389 1.243571 19 1 0 0.588478 2.391101 -0.562026 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0425298 0.7622804 0.6396174 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7072234266 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003299 0.000673 0.000278 Ang= -0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 0.017951 -0.004564 -0.002051 Ang= 2.14 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) = -0.775799295901E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001840574 0.000790303 -0.000820593 2 6 0.000071333 0.000282194 0.000604884 3 1 0.000104910 0.000102201 0.000122929 4 6 -0.000935497 -0.000532087 -0.000090742 5 6 -0.000528201 -0.000572540 0.000539323 6 6 0.000441032 0.001121879 -0.000071634 7 6 0.000531297 -0.000723541 0.000473307 8 1 0.000095929 0.000084464 -0.000035990 9 1 -0.000063186 -0.000211026 -0.000093378 10 1 -0.000120312 0.000144101 -0.000145730 11 8 -0.001267062 0.000110603 0.000860687 12 8 -0.000099979 -0.000095039 0.001046227 13 16 -0.002820449 -0.001348689 0.000014040 14 6 0.001519231 0.000220187 -0.001324999 15 1 -0.000266213 0.000048713 0.000286149 16 1 0.000303539 0.001522936 -0.000377924 17 6 0.001281801 -0.001106596 -0.001527441 18 1 -0.000056951 0.000027512 0.000114210 19 1 -0.000031797 0.000134427 0.000426675 ------------------------------------------------------------------- Cartesian Forces: Max 0.002820449 RMS 0.000787434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011847181 RMS 0.002406032 Search for a local minimum. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 27 29 30 32 31 33 ITU= 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 ITU= 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.01404 0.01619 0.01791 0.01966 Eigenvalues --- 0.01972 0.02090 0.02105 0.02133 0.02197 Eigenvalues --- 0.02756 0.05221 0.05677 0.06185 0.10456 Eigenvalues --- 0.11232 0.12345 0.14266 0.15909 0.16000 Eigenvalues --- 0.16001 0.16039 0.16459 0.17535 0.22000 Eigenvalues --- 0.22526 0.22663 0.24956 0.25256 0.27407 Eigenvalues --- 0.33772 0.34533 0.34797 0.34851 0.34931 Eigenvalues --- 0.34962 0.35065 0.35253 0.35881 0.36456 Eigenvalues --- 0.39486 0.40339 0.41163 0.42034 0.44993 Eigenvalues --- 0.47283 0.48782 0.73011 0.99568 1.14336 Eigenvalues --- 6.99545 RFO step: Lambda=-1.78969361D-04 EMin= 1.11854161D-03 Quartic linear search produced a step of 0.05042. Iteration 1 RMS(Cart)= 0.02760168 RMS(Int)= 0.00065866 Iteration 2 RMS(Cart)= 0.00151642 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65887 -0.00316 0.00000 -0.00080 -0.00080 2.65806 R2 2.65548 0.00035 0.00000 0.00159 0.00160 2.65708 R3 2.81153 0.00031 0.00002 0.00009 0.00011 2.81164 R4 2.65552 -0.00080 0.00001 -0.00006 -0.00004 2.65548 R5 2.84249 -0.00369 0.00003 0.00008 0.00011 2.84259 R6 2.05755 -0.00004 0.00000 -0.00017 -0.00017 2.05738 R7 2.63670 0.00018 0.00000 -0.00129 -0.00129 2.63541 R8 2.63734 -0.00026 0.00000 -0.00174 -0.00175 2.63559 R9 2.05889 0.00008 0.00000 0.00029 0.00029 2.05918 R10 2.64254 0.00145 -0.00001 0.00126 0.00125 2.64378 R11 2.05646 0.00004 0.00000 0.00018 0.00018 2.05665 R12 2.05771 0.00000 0.00000 -0.00010 -0.00010 2.05760 R13 3.16985 0.00032 0.00017 0.00814 0.00831 3.17817 R14 2.70546 -0.00299 -0.00003 -0.00505 -0.00508 2.70038 R15 2.76187 -0.00097 0.00003 0.00042 0.00045 2.76232 R16 2.09181 0.00028 0.00002 0.00214 0.00216 2.09397 R17 2.09310 -0.00148 0.00001 -0.00311 -0.00309 2.09000 R18 2.09908 0.00011 -0.00001 0.00054 0.00054 2.09961 R19 2.10218 -0.00033 0.00002 -0.00053 -0.00052 2.10166 A1 2.08508 0.00023 -0.00001 0.00064 0.00063 2.08571 A2 2.11400 -0.00389 0.00010 0.00373 0.00381 2.11781 A3 2.08404 0.00366 -0.00009 -0.00426 -0.00437 2.07966 A4 2.08448 0.00211 -0.00002 -0.00101 -0.00103 2.08345 A5 2.15879 -0.00874 0.00012 0.00134 0.00145 2.16024 A6 2.03991 0.00662 -0.00011 -0.00034 -0.00046 2.03945 A7 2.09132 0.00041 -0.00001 -0.00125 -0.00125 2.09007 A8 2.10538 -0.00114 0.00002 -0.00024 -0.00022 2.10516 A9 2.08647 0.00073 -0.00001 0.00149 0.00148 2.08795 A10 2.10673 -0.00149 0.00002 0.00094 0.00096 2.10769 A11 2.09213 0.00064 -0.00001 -0.00171 -0.00173 2.09040 A12 2.08433 0.00085 -0.00001 0.00078 0.00077 2.08510 A13 2.09103 0.00006 -0.00001 0.00021 0.00020 2.09123 A14 2.09335 0.00017 0.00000 0.00148 0.00148 2.09483 A15 2.09880 -0.00023 0.00001 -0.00170 -0.00169 2.09712 A16 2.09359 0.00022 -0.00001 -0.00049 -0.00050 2.09309 A17 2.09191 0.00013 0.00000 0.00205 0.00205 2.09396 A18 2.09767 -0.00035 0.00001 -0.00156 -0.00155 2.09613 A19 2.12340 -0.00793 -0.00033 -0.01475 -0.01508 2.10832 A20 1.94634 0.00090 -0.00014 -0.00182 -0.00196 1.94438 A21 1.93276 -0.00044 -0.00006 -0.00555 -0.00562 1.92714 A22 1.95361 0.00065 -0.00004 -0.00057 -0.00062 1.95299 A23 1.85434 0.00012 -0.00001 -0.00046 -0.00047 1.85386 A24 2.03546 -0.01185 0.00001 -0.00111 -0.00111 2.03434 A25 1.94113 0.00350 0.00004 -0.00116 -0.00112 1.94001 A26 1.93228 0.00201 -0.00012 -0.00168 -0.00181 1.93047 A27 1.79301 0.00225 -0.00011 -0.00398 -0.00409 1.78892 A28 1.84132 0.00520 0.00017 0.00946 0.00963 1.85095 A29 1.91234 -0.00083 0.00002 -0.00127 -0.00125 1.91109 D1 -0.00431 -0.00041 -0.00004 -0.00221 -0.00225 -0.00656 D2 3.13853 0.00023 0.00015 0.00689 0.00704 -3.13762 D3 3.12415 -0.00086 0.00000 0.00767 0.00769 3.13184 D4 -0.01620 -0.00023 0.00019 0.01677 0.01698 0.00078 D5 3.12985 0.00000 0.00005 0.00735 0.00739 3.13724 D6 -0.00672 0.00014 0.00004 0.00548 0.00551 -0.00121 D7 0.00117 0.00050 0.00001 -0.00242 -0.00240 -0.00123 D8 -3.13541 0.00064 0.00000 -0.00429 -0.00427 -3.13968 D9 1.44688 0.00043 0.00062 0.01608 0.01670 1.46357 D10 -2.77060 0.00072 0.00054 0.01146 0.01201 -2.75860 D11 -1.70784 -0.00005 0.00066 0.02599 0.02664 -1.68120 D12 0.35786 0.00024 0.00058 0.02137 0.02195 0.37981 D13 0.01310 0.00040 0.00002 -0.00213 -0.00211 0.01099 D14 -3.12917 0.00033 -0.00001 -0.00097 -0.00098 -3.13015 D15 -3.12967 -0.00020 -0.00016 -0.01061 -0.01076 -3.14042 D16 0.01125 -0.00027 -0.00019 -0.00945 -0.00963 0.00162 D17 0.18551 -0.00263 -0.00182 -0.07258 -0.07439 0.11112 D18 -1.86224 -0.00002 -0.00172 -0.06567 -0.06739 -1.92963 D19 2.29047 -0.00276 -0.00169 -0.06209 -0.06378 2.22669 D20 -2.95486 -0.00201 -0.00164 -0.06369 -0.06532 -3.02018 D21 1.28058 0.00060 -0.00153 -0.05679 -0.05832 1.22226 D22 -0.84990 -0.00214 -0.00150 -0.05320 -0.05471 -0.90461 D23 0.00911 0.00012 -0.00002 -0.00438 -0.00439 0.00472 D24 -3.13748 -0.00008 -0.00001 -0.00419 -0.00420 3.14151 D25 -3.12748 0.00026 -0.00003 -0.00624 -0.00626 -3.13373 D26 0.00912 0.00006 -0.00002 -0.00605 -0.00607 0.00305 D27 -0.01079 -0.00012 0.00000 0.00325 0.00326 -0.00753 D28 3.13410 -0.00004 -0.00001 0.00504 0.00503 3.13913 D29 3.13147 -0.00005 0.00003 0.00210 0.00214 3.13361 D30 -0.00683 0.00004 0.00002 0.00389 0.00391 -0.00291 D31 -0.00035 -0.00013 -0.00001 -0.00001 -0.00001 -0.00037 D32 -3.13693 0.00007 -0.00001 -0.00021 -0.00021 -3.13715 D33 3.13794 -0.00021 0.00001 -0.00180 -0.00179 3.13615 D34 0.00136 -0.00001 0.00000 -0.00200 -0.00199 -0.00063 D35 1.04295 -0.00069 -0.00136 -0.05070 -0.05206 0.99089 D36 0.41368 -0.00252 0.00236 0.08398 0.08635 0.50003 D37 2.54109 -0.00332 0.00235 0.07897 0.08133 2.62242 D38 -1.73895 -0.00136 0.00239 0.07950 0.08188 -1.65707 Item Value Threshold Converged? Maximum Force 0.011847 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.110418 0.001800 NO RMS Displacement 0.028013 0.001200 NO Predicted change in Energy=-9.550014D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459284 -0.482884 0.620669 2 6 0 -0.661717 0.811757 0.109382 3 1 0 -1.346595 -2.430015 0.941617 4 6 0 -1.500217 -1.425538 0.550806 5 6 0 -1.899567 1.138194 -0.470101 6 6 0 -2.928664 0.198811 -0.530806 7 6 0 -2.727719 -1.087317 -0.018182 8 1 0 -2.059788 2.135914 -0.877856 9 1 0 -3.883387 0.465235 -0.980236 10 1 0 -3.526594 -1.825549 -0.066928 11 8 0 1.687274 1.511342 0.578140 12 8 0 2.202980 -0.468681 -1.025978 13 16 0 2.240629 -0.064195 0.378197 14 6 0 0.837828 -0.879348 1.232250 15 1 0 0.874822 -0.569038 2.295352 16 1 0 0.978850 -1.976281 1.225558 17 6 0 0.385000 1.891896 0.129537 18 1 0 0.112631 2.700958 0.840666 19 1 0 0.523318 2.321956 -0.886729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406587 0.000000 3 H 2.163712 3.416249 0.000000 4 C 1.406065 2.429696 1.088719 0.000000 5 C 2.427362 1.405217 3.876963 2.788270 0.000000 6 C 2.808636 2.434048 3.403189 2.418440 1.394692 7 C 2.432954 2.809114 2.152105 1.394597 2.417223 8 H 3.415449 2.163940 4.966572 3.877903 1.089670 9 H 3.896961 3.418553 4.302477 3.405673 2.156074 10 H 3.418176 3.897946 2.476881 2.155878 3.404928 11 O 2.930266 2.495378 4.987060 4.334294 3.755460 12 O 3.130383 3.336922 4.507521 4.137087 4.440939 13 S 2.742923 3.043545 4.333904 3.984593 4.393925 14 C 1.487856 2.523748 2.694576 2.495825 3.802869 15 H 2.142854 3.007658 3.198519 3.068850 4.273126 16 H 2.159712 3.422056 2.386250 2.627619 4.567330 17 C 2.567802 1.504235 4.726184 3.838864 2.479290 18 H 3.242273 2.168749 5.335393 4.439962 2.865185 19 H 3.332398 2.162694 5.424081 4.494987 2.728597 6 7 8 9 10 6 C 0.000000 7 C 1.399031 0.000000 8 H 2.151223 3.402116 0.000000 9 H 1.088332 2.161374 2.475311 0.000000 10 H 2.161188 1.088836 4.301432 2.491811 0.000000 11 O 4.925381 5.157596 4.068229 5.878362 6.223775 12 O 5.198510 5.070519 4.997704 6.157772 5.965642 13 S 5.255193 5.088063 4.991166 6.295174 6.046600 14 C 4.296191 3.784172 4.684072 5.384503 4.650951 15 H 4.800339 4.312696 5.098818 5.868539 5.150888 16 H 4.804634 4.009464 5.528818 5.870935 4.689591 17 C 3.779280 4.311213 2.655442 4.635309 5.399867 18 H 4.170270 4.812093 2.827012 4.927708 5.878516 19 H 4.068243 4.790278 2.589812 4.782803 5.854541 11 12 13 14 15 11 O 0.000000 12 O 2.599930 0.000000 13 S 1.681813 1.461757 0.000000 14 C 2.620080 2.670559 1.833503 0.000000 15 H 2.817246 3.578450 2.407443 1.108082 0.000000 16 H 3.617255 2.973343 2.442577 1.105981 1.770767 17 C 1.428980 3.195714 2.707672 3.016758 3.314646 18 H 1.990881 4.230902 3.519705 3.673941 3.659224 19 H 2.039051 3.260108 3.200455 3.851926 4.313587 16 17 18 19 16 H 0.000000 17 C 4.064077 0.000000 18 H 4.772321 1.111068 0.000000 19 H 4.810832 1.112150 1.815544 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537334 -0.623868 0.370659 2 6 0 -0.639999 0.763632 0.163801 3 1 0 -1.599665 -2.508829 0.365781 4 6 0 -1.675443 -1.433885 0.210662 5 6 0 -1.877909 1.315433 -0.207319 6 6 0 -3.003209 0.505567 -0.358915 7 6 0 -2.901002 -0.873819 -0.148830 8 1 0 -1.962296 2.388073 -0.379667 9 1 0 -3.956607 0.945942 -0.644515 10 1 0 -3.775650 -1.510904 -0.269968 11 8 0 1.800172 1.136037 0.529579 12 8 0 1.971794 -0.484883 -1.495957 13 16 0 2.164021 -0.400500 -0.049354 14 6 0 0.754363 -1.255915 0.752432 15 1 0 0.908747 -1.188812 1.847652 16 1 0 0.776159 -2.333143 0.502832 17 6 0 0.514610 1.717610 0.303551 18 1 0 0.387814 2.373223 1.191563 19 1 0 0.616956 2.344683 -0.609237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0552864 0.7602801 0.6378567 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7529149202 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004136 0.000823 0.000144 Ang= -0.48 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) = -0.777001938939E-01 A.U. after 16 cycles NFock= 15 Conv=0.97D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001141721 0.000639119 -0.000452835 2 6 0.000284439 -0.000569506 0.000416216 3 1 0.000057163 0.000000007 -0.000044759 4 6 -0.000603447 -0.000231020 -0.000029477 5 6 -0.000415343 0.000090278 0.000269506 6 6 0.000054894 0.000469183 -0.000138767 7 6 0.000268409 -0.000392325 0.000249622 8 1 0.000004786 0.000054932 -0.000062481 9 1 -0.000034343 -0.000075282 0.000009052 10 1 -0.000052106 0.000061961 -0.000041219 11 8 -0.000129307 -0.000957743 0.000495098 12 8 0.000198519 0.000170260 0.000620466 13 16 -0.002396529 -0.001027524 -0.000010540 14 6 0.001191408 0.000990039 -0.000202019 15 1 -0.000236915 -0.000152904 0.000264678 16 1 0.000541652 0.000701728 -0.000492816 17 6 0.000181823 -0.000115802 -0.001153072 18 1 -0.000121760 0.000257490 0.000098702 19 1 0.000064936 0.000087109 0.000204646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002396529 RMS 0.000550858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009796860 RMS 0.001873341 Search for a local minimum. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 30 32 31 33 34 DE= -1.20D-04 DEPred=-9.55D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 3.3012D-01 6.7990D-01 Trust test= 1.26D+00 RLast= 2.27D-01 DXMaxT set to 3.30D-01 ITU= 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 ITU= 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.01507 0.01610 0.01835 0.01958 Eigenvalues --- 0.01974 0.02090 0.02105 0.02133 0.02194 Eigenvalues --- 0.02760 0.05000 0.05749 0.06347 0.10555 Eigenvalues --- 0.11339 0.12174 0.14204 0.15774 0.15990 Eigenvalues --- 0.16000 0.16007 0.16537 0.17259 0.22000 Eigenvalues --- 0.22567 0.22680 0.25080 0.25493 0.27460 Eigenvalues --- 0.33666 0.34089 0.34791 0.34856 0.34869 Eigenvalues --- 0.34949 0.35061 0.35209 0.35873 0.36733 Eigenvalues --- 0.39453 0.40399 0.40586 0.42683 0.45023 Eigenvalues --- 0.47282 0.48783 0.73958 0.99451 1.16860 Eigenvalues --- 3.68945 RFO step: Lambda=-1.04187571D-04 EMin= 1.36536568D-03 Quartic linear search produced a step of 0.74822. Iteration 1 RMS(Cart)= 0.02630666 RMS(Int)= 0.00053412 Iteration 2 RMS(Cart)= 0.00107474 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65806 -0.00251 -0.00060 -0.00037 -0.00097 2.65709 R2 2.65708 0.00024 0.00119 0.00094 0.00214 2.65921 R3 2.81164 0.00072 0.00008 0.00067 0.00076 2.81240 R4 2.65548 -0.00025 -0.00003 0.00087 0.00084 2.65632 R5 2.84259 -0.00267 0.00008 0.00097 0.00105 2.84364 R6 2.05738 -0.00001 -0.00013 0.00004 -0.00009 2.05729 R7 2.63541 0.00034 -0.00097 -0.00016 -0.00113 2.63428 R8 2.63559 0.00011 -0.00131 0.00018 -0.00113 2.63446 R9 2.05918 0.00007 0.00022 0.00017 0.00039 2.05957 R10 2.64378 0.00108 0.00093 0.00042 0.00135 2.64513 R11 2.05665 0.00001 0.00014 -0.00003 0.00011 2.05676 R12 2.05760 0.00000 -0.00008 0.00001 -0.00006 2.05754 R13 3.17817 0.00001 0.00622 0.00015 0.00637 3.18454 R14 2.70038 -0.00129 -0.00380 0.00025 -0.00355 2.69683 R15 2.76232 -0.00065 0.00033 -0.00042 -0.00008 2.76224 R16 2.09397 0.00020 0.00161 0.00039 0.00200 2.09597 R17 2.09000 -0.00062 -0.00231 0.00043 -0.00188 2.08812 R18 2.09961 0.00028 0.00040 0.00075 0.00116 2.10077 R19 2.10166 -0.00015 -0.00039 -0.00036 -0.00075 2.10091 A1 2.08571 0.00000 0.00047 -0.00032 0.00014 2.08585 A2 2.11781 -0.00319 0.00285 0.00088 0.00371 2.12152 A3 2.07966 0.00319 -0.00327 -0.00056 -0.00386 2.07580 A4 2.08345 0.00188 -0.00077 0.00025 -0.00053 2.08292 A5 2.16024 -0.00711 0.00108 0.00032 0.00139 2.16163 A6 2.03945 0.00523 -0.00035 -0.00052 -0.00088 2.03857 A7 2.09007 0.00035 -0.00094 0.00006 -0.00088 2.08918 A8 2.10516 -0.00078 -0.00016 0.00019 0.00003 2.10519 A9 2.08795 0.00043 0.00111 -0.00025 0.00085 2.08880 A10 2.10769 -0.00134 0.00072 -0.00005 0.00067 2.10836 A11 2.09040 0.00067 -0.00129 0.00024 -0.00106 2.08934 A12 2.08510 0.00067 0.00057 -0.00019 0.00039 2.08548 A13 2.09123 -0.00003 0.00015 -0.00014 0.00000 2.09123 A14 2.09483 0.00010 0.00111 0.00025 0.00136 2.09619 A15 2.09712 -0.00007 -0.00126 -0.00011 -0.00137 2.09575 A16 2.09309 0.00027 -0.00037 0.00010 -0.00028 2.09281 A17 2.09396 -0.00004 0.00153 0.00011 0.00164 2.09560 A18 2.09613 -0.00023 -0.00116 -0.00020 -0.00136 2.09477 A19 2.10832 -0.00562 -0.01128 -0.00465 -0.01593 2.09239 A20 1.94438 0.00020 -0.00146 -0.00144 -0.00290 1.94148 A21 1.92714 -0.00026 -0.00420 0.00123 -0.00298 1.92415 A22 1.95299 0.00074 -0.00046 0.00270 0.00223 1.95522 A23 1.85386 0.00005 -0.00035 0.00130 0.00094 1.85480 A24 2.03434 -0.00980 -0.00083 -0.00253 -0.00337 2.03097 A25 1.94001 0.00272 -0.00084 0.00195 0.00110 1.94111 A26 1.93047 0.00189 -0.00135 0.00040 -0.00096 1.92951 A27 1.78892 0.00233 -0.00306 0.00121 -0.00186 1.78706 A28 1.85095 0.00380 0.00720 0.00034 0.00754 1.85849 A29 1.91109 -0.00071 -0.00093 -0.00143 -0.00236 1.90873 D1 -0.00656 -0.00007 -0.00168 0.00549 0.00380 -0.00276 D2 -3.13762 0.00033 0.00526 0.00008 0.00534 -3.13228 D3 3.13184 -0.00034 0.00575 0.00727 0.01306 -3.13829 D4 0.00078 0.00006 0.01270 0.00186 0.01460 0.01538 D5 3.13724 -0.00010 0.00553 -0.00444 0.00108 3.13832 D6 -0.00121 -0.00007 0.00412 -0.00346 0.00066 -0.00055 D7 -0.00123 0.00017 -0.00179 -0.00618 -0.00795 -0.00918 D8 -3.13968 0.00021 -0.00320 -0.00521 -0.00837 3.13514 D9 1.46357 0.00045 0.01249 0.01436 0.02685 1.49043 D10 -2.75860 0.00082 0.00898 0.01851 0.02750 -2.73110 D11 -1.68120 0.00018 0.01993 0.01614 0.03607 -1.64514 D12 0.37981 0.00055 0.01642 0.02029 0.03671 0.41652 D13 0.01099 0.00016 -0.00158 -0.00408 -0.00565 0.00534 D14 -3.13015 0.00017 -0.00074 -0.00278 -0.00352 -3.13367 D15 -3.14042 -0.00029 -0.00805 0.00096 -0.00707 3.13570 D16 0.00162 -0.00027 -0.00721 0.00226 -0.00494 -0.00332 D17 0.11112 -0.00134 -0.05566 -0.00544 -0.06111 0.05001 D18 -1.92963 0.00028 -0.05042 -0.00676 -0.05719 -1.98681 D19 2.22669 -0.00198 -0.04772 -0.00655 -0.05427 2.17242 D20 -3.02018 -0.00093 -0.04888 -0.01073 -0.05961 -3.07979 D21 1.22226 0.00069 -0.04364 -0.01205 -0.05569 1.16657 D22 -0.90461 -0.00157 -0.04093 -0.01184 -0.05277 -0.95738 D23 0.00472 0.00010 -0.00328 -0.00008 -0.00336 0.00137 D24 3.14151 0.00002 -0.00314 0.00049 -0.00265 3.13885 D25 -3.13373 0.00013 -0.00468 0.00090 -0.00377 -3.13750 D26 0.00305 0.00005 -0.00454 0.00146 -0.00307 -0.00002 D27 -0.00753 -0.00011 0.00244 0.00055 0.00299 -0.00455 D28 3.13913 -0.00003 0.00377 0.00010 0.00387 -3.14019 D29 3.13361 -0.00012 0.00160 -0.00074 0.00086 3.13447 D30 -0.00291 -0.00005 0.00293 -0.00119 0.00174 -0.00117 D31 -0.00037 -0.00001 -0.00001 0.00155 0.00154 0.00117 D32 -3.13715 0.00007 -0.00016 0.00098 0.00083 -3.13632 D33 3.13615 -0.00009 -0.00134 0.00200 0.00066 3.13681 D34 -0.00063 0.00000 -0.00149 0.00143 -0.00005 -0.00068 D35 0.99089 0.00043 -0.03895 0.00435 -0.03461 0.95629 D36 0.50003 -0.00163 0.06461 0.00431 0.06892 0.56895 D37 2.62242 -0.00209 0.06085 0.00619 0.06705 2.68947 D38 -1.65707 -0.00047 0.06127 0.00524 0.06650 -1.59057 Item Value Threshold Converged? Maximum Force 0.009797 0.000450 NO RMS Force 0.001873 0.000300 NO Maximum Displacement 0.106957 0.001800 NO RMS Displacement 0.026585 0.001200 NO Predicted change in Energy=-6.683238D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457271 -0.485495 0.613330 2 6 0 -0.660315 0.809845 0.105484 3 1 0 -1.346407 -2.431618 0.938255 4 6 0 -1.501231 -1.426864 0.548757 5 6 0 -1.903374 1.140431 -0.461440 6 6 0 -2.933650 0.203029 -0.518957 7 6 0 -2.730973 -1.085952 -0.012271 8 1 0 -2.064833 2.140447 -0.863600 9 1 0 -3.891220 0.470800 -0.961620 10 1 0 -3.531725 -1.822167 -0.059946 11 8 0 1.672302 1.519003 0.619692 12 8 0 2.224705 -0.431019 -1.009223 13 16 0 2.240718 -0.052492 0.402537 14 6 0 0.837430 -0.887091 1.227642 15 1 0 0.857570 -0.604282 2.299932 16 1 0 0.990990 -1.980803 1.192956 17 6 0 0.389845 1.887569 0.113650 18 1 0 0.100780 2.725907 0.784067 19 1 0 0.556459 2.277967 -0.913885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406073 0.000000 3 H 2.164147 3.416330 0.000000 4 C 1.407195 2.430329 1.088673 0.000000 5 C 2.426928 1.405662 3.876711 2.788050 0.000000 6 C 2.808664 2.434379 3.403553 2.418345 1.394094 7 C 2.433444 2.809900 2.152055 1.394002 2.417323 8 H 3.414843 2.163861 4.966548 3.877900 1.089878 9 H 3.897047 3.419416 4.302282 3.405058 2.156413 10 H 3.419395 3.898698 2.478598 2.156314 3.404366 11 O 2.924574 2.491670 4.982118 4.330644 3.754680 12 O 3.135066 3.332515 4.532980 4.159520 4.450905 13 S 2.740633 3.041030 4.337592 3.989043 4.398070 14 C 1.488257 2.526276 2.690437 2.494308 3.804714 15 H 2.141855 3.019823 3.170306 3.050770 4.276916 16 H 2.160872 3.420105 2.394062 2.633060 4.566888 17 C 2.568797 1.504790 4.727570 3.840697 2.479476 18 H 3.263998 2.170492 5.358936 4.457277 2.842826 19 H 3.316137 2.162183 5.406618 4.483212 2.747631 6 7 8 9 10 6 C 0.000000 7 C 1.399743 0.000000 8 H 2.151095 3.402669 0.000000 9 H 1.088390 2.161229 2.476493 0.000000 10 H 2.160973 1.088801 4.301156 2.489970 0.000000 11 O 4.923728 5.154998 4.068479 5.878100 6.221513 12 O 5.220249 5.097214 5.003377 6.182239 5.997741 13 S 5.261989 5.094882 4.994983 6.303604 6.055307 14 C 4.296512 3.782913 4.686406 5.384874 4.649921 15 H 4.792832 4.296037 5.107045 5.860420 5.130125 16 H 4.806513 4.013270 5.527402 5.872693 4.695730 17 C 3.779350 4.312446 2.654130 4.635834 5.401017 18 H 4.155785 4.814899 2.783424 4.906017 5.881533 19 H 4.079485 4.789162 2.625379 4.801040 5.852654 11 12 13 14 15 11 O 0.000000 12 O 2.600212 0.000000 13 S 1.685186 1.461713 0.000000 14 C 2.618378 2.671348 1.829364 0.000000 15 H 2.827603 3.584632 2.411987 1.109141 0.000000 16 H 3.611296 2.962005 2.430013 1.104984 1.771442 17 C 1.427100 3.162816 2.696855 3.023251 3.347823 18 H 1.988295 4.206321 3.527663 3.713915 3.736407 19 H 2.042790 3.182882 3.162394 3.831798 4.327430 16 17 18 19 16 H 0.000000 17 C 4.060859 0.000000 18 H 4.807576 1.111679 0.000000 19 H 4.771239 1.111755 1.814204 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537915 -0.628631 0.352145 2 6 0 -0.638690 0.759985 0.155596 3 1 0 -1.605296 -2.511233 0.345650 4 6 0 -1.680456 -1.435349 0.197213 5 6 0 -1.880210 1.317605 -0.195936 6 6 0 -3.008184 0.511953 -0.344587 7 6 0 -2.907172 -0.870198 -0.147773 8 1 0 -1.963496 2.392294 -0.356996 9 1 0 -3.963618 0.955555 -0.618365 10 1 0 -3.784937 -1.503132 -0.267823 11 8 0 1.791731 1.126607 0.564325 12 8 0 1.992287 -0.453796 -1.490718 13 16 0 2.164965 -0.401502 -0.040183 14 6 0 0.750857 -1.270325 0.729243 15 1 0 0.889400 -1.235877 1.829158 16 1 0 0.780362 -2.338182 0.446754 17 6 0 0.520317 1.711077 0.284115 18 1 0 0.380558 2.401743 1.143928 19 1 0 0.644162 2.303685 -0.648343 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0659883 0.7588166 0.6364126 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7733208574 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003959 0.000927 0.000125 Ang= -0.47 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) = -0.777922244028E-01 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243942 0.000105081 0.000111909 2 6 0.000062817 -0.000563103 0.000668173 3 1 0.000032263 -0.000012259 -0.000075122 4 6 -0.000121468 0.000166154 -0.000073583 5 6 -0.000161956 0.000271838 -0.000068243 6 6 -0.000010195 0.000021148 -0.000097355 7 6 0.000116497 -0.000035231 0.000057695 8 1 -0.000015280 -0.000021736 -0.000027188 9 1 0.000005026 0.000032440 0.000073875 10 1 0.000007182 -0.000000492 0.000036761 11 8 0.000371050 -0.001616616 0.000161099 12 8 -0.000199068 0.000097487 0.000311341 13 16 -0.000279359 0.000121028 0.000892640 14 6 0.000698253 0.000968946 -0.000600689 15 1 0.000118833 -0.000052739 -0.000341676 16 1 -0.000056192 -0.000201632 -0.000121647 17 6 -0.000762560 0.000586175 -0.000841944 18 1 -0.000146867 0.000100038 -0.000002327 19 1 0.000097083 0.000033473 -0.000063718 ------------------------------------------------------------------- Cartesian Forces: Max 0.001616616 RMS 0.000386614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003369195 RMS 0.000764965 Search for a local minimum. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 32 31 33 34 35 DE= -9.20D-05 DEPred=-6.68D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 5.5519D-01 5.9705D-01 Trust test= 1.38D+00 RLast= 1.99D-01 DXMaxT set to 5.55D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 ITU= 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00043 0.01493 0.01618 0.01826 0.01964 Eigenvalues --- 0.01975 0.02091 0.02106 0.02134 0.02210 Eigenvalues --- 0.02763 0.05092 0.05816 0.06528 0.10472 Eigenvalues --- 0.11627 0.12039 0.14166 0.15985 0.16000 Eigenvalues --- 0.16002 0.16377 0.16877 0.17906 0.22001 Eigenvalues --- 0.22624 0.24589 0.25053 0.25860 0.28007 Eigenvalues --- 0.33720 0.34529 0.34792 0.34855 0.34909 Eigenvalues --- 0.34950 0.35070 0.35383 0.36388 0.37084 Eigenvalues --- 0.39465 0.40219 0.41346 0.42908 0.45112 Eigenvalues --- 0.47305 0.49082 0.81948 0.99947 1.17054 Eigenvalues --- 2.55371 RFO step: Lambda=-4.06343991D-04 EMin= 4.29834443D-04 Quartic linear search produced a step of 0.99826. Iteration 1 RMS(Cart)= 0.09586898 RMS(Int)= 0.01475414 Iteration 2 RMS(Cart)= 0.03561419 RMS(Int)= 0.00058878 Iteration 3 RMS(Cart)= 0.00095325 RMS(Int)= 0.00007399 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00007399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65709 -0.00141 -0.00097 -0.00154 -0.00249 2.65460 R2 2.65921 -0.00016 0.00213 0.00319 0.00534 2.66455 R3 2.81240 0.00003 0.00075 0.00126 0.00201 2.81441 R4 2.65632 0.00001 0.00084 0.00182 0.00266 2.65897 R5 2.84364 -0.00113 0.00105 -0.00133 -0.00028 2.84336 R6 2.05729 -0.00001 -0.00009 -0.00012 -0.00021 2.05709 R7 2.63428 0.00012 -0.00112 -0.00257 -0.00370 2.63058 R8 2.63446 0.00003 -0.00113 -0.00311 -0.00426 2.63020 R9 2.05957 -0.00001 0.00039 0.00030 0.00069 2.06026 R10 2.64513 0.00034 0.00134 0.00196 0.00328 2.64841 R11 2.05676 -0.00003 0.00011 -0.00003 0.00008 2.05684 R12 2.05754 -0.00001 -0.00006 -0.00022 -0.00029 2.05725 R13 3.18454 -0.00052 0.00636 0.00861 0.01497 3.19951 R14 2.69683 0.00075 -0.00355 -0.00154 -0.00508 2.69175 R15 2.76224 -0.00032 -0.00008 0.00080 0.00071 2.76295 R16 2.09597 -0.00034 0.00200 0.00241 0.00441 2.10038 R17 2.08812 0.00020 -0.00188 -0.00110 -0.00298 2.08513 R18 2.10077 0.00011 0.00115 0.00050 0.00165 2.10242 R19 2.10091 0.00009 -0.00075 -0.00078 -0.00153 2.09939 A1 2.08585 -0.00004 0.00014 -0.00283 -0.00277 2.08308 A2 2.12152 -0.00146 0.00370 0.01308 0.01659 2.13811 A3 2.07580 0.00150 -0.00385 -0.01036 -0.01437 2.06143 A4 2.08292 0.00089 -0.00053 0.00119 0.00068 2.08360 A5 2.16163 -0.00276 0.00139 0.00564 0.00698 2.16861 A6 2.03857 0.00187 -0.00087 -0.00696 -0.00788 2.03070 A7 2.08918 0.00012 -0.00088 -0.00254 -0.00344 2.08574 A8 2.10519 -0.00025 0.00003 0.00184 0.00190 2.10710 A9 2.08880 0.00013 0.00085 0.00071 0.00155 2.09035 A10 2.10836 -0.00063 0.00067 0.00071 0.00138 2.10973 A11 2.08934 0.00034 -0.00106 -0.00166 -0.00272 2.08662 A12 2.08548 0.00029 0.00038 0.00095 0.00133 2.08681 A13 2.09123 -0.00009 0.00000 -0.00071 -0.00073 2.09050 A14 2.09619 0.00003 0.00136 0.00216 0.00354 2.09972 A15 2.09575 0.00006 -0.00136 -0.00145 -0.00281 2.09294 A16 2.09281 0.00012 -0.00028 -0.00018 -0.00047 2.09234 A17 2.09560 -0.00008 0.00164 0.00208 0.00372 2.09932 A18 2.09477 -0.00004 -0.00135 -0.00189 -0.00324 2.09153 A19 2.09239 0.00045 -0.01591 -0.01425 -0.03016 2.06223 A20 1.94148 -0.00024 -0.00289 -0.00744 -0.01033 1.93115 A21 1.92415 0.00025 -0.00298 -0.01036 -0.01339 1.91076 A22 1.95522 -0.00023 0.00223 -0.00922 -0.00705 1.94818 A23 1.85480 0.00006 0.00094 -0.00228 -0.00146 1.85334 A24 2.03097 -0.00337 -0.00337 -0.01065 -0.01404 2.01693 A25 1.94111 0.00111 0.00110 0.00380 0.00481 1.94591 A26 1.92951 0.00042 -0.00096 -0.00073 -0.00165 1.92785 A27 1.78706 0.00034 -0.00185 -0.00881 -0.01070 1.77636 A28 1.85849 0.00181 0.00753 0.01530 0.02287 1.88136 A29 1.90873 -0.00022 -0.00236 0.00147 -0.00085 1.90788 D1 -0.00276 -0.00028 0.00379 0.00075 0.00452 0.00176 D2 -3.13228 -0.00008 0.00533 0.01358 0.01890 -3.11338 D3 -3.13829 -0.00077 0.01304 0.02196 0.03522 -3.10307 D4 0.01538 -0.00057 0.01457 0.03478 0.04960 0.06498 D5 3.13832 -0.00009 0.00108 0.00554 0.00653 -3.13833 D6 -0.00055 0.00006 0.00066 0.00407 0.00470 0.00415 D7 -0.00918 0.00037 -0.00793 -0.01503 -0.02272 -0.03189 D8 3.13514 0.00052 -0.00835 -0.01650 -0.02455 3.11059 D9 1.49043 0.00018 0.02681 0.05605 0.08279 1.57322 D10 -2.73110 0.00028 0.02745 0.04055 0.06802 -2.66308 D11 -1.64514 -0.00029 0.03601 0.07711 0.11309 -1.53205 D12 0.41652 -0.00020 0.03665 0.06161 0.09832 0.51485 D13 0.00534 0.00032 -0.00564 -0.00465 -0.01025 -0.00492 D14 -3.13367 0.00016 -0.00351 -0.00351 -0.00705 -3.14072 D15 3.13570 0.00010 -0.00706 -0.01650 -0.02342 3.11227 D16 -0.00332 -0.00006 -0.00493 -0.01536 -0.02021 -0.02353 D17 0.05001 -0.00142 -0.06100 -0.17913 -0.24010 -0.19009 D18 -1.98681 -0.00039 -0.05709 -0.16317 -0.22024 -2.20706 D19 2.17242 -0.00116 -0.05418 -0.16713 -0.22129 1.95113 D20 -3.07979 -0.00122 -0.05950 -0.16665 -0.22617 2.97723 D21 1.16657 -0.00019 -0.05559 -0.15070 -0.20631 0.96026 D22 -0.95738 -0.00096 -0.05268 -0.15465 -0.20736 -1.16474 D23 0.00137 0.00013 -0.00335 -0.00502 -0.00832 -0.00695 D24 3.13885 0.00000 -0.00265 -0.00326 -0.00591 3.13294 D25 -3.13750 0.00028 -0.00377 -0.00648 -0.01014 3.13554 D26 -0.00002 0.00015 -0.00307 -0.00473 -0.00774 -0.00776 D27 -0.00455 -0.00012 0.00298 0.00375 0.00671 0.00216 D28 -3.14019 -0.00015 0.00386 0.00290 0.00674 -3.13345 D29 3.13447 0.00004 0.00086 0.00261 0.00350 3.13796 D30 -0.00117 0.00001 0.00174 0.00176 0.00352 0.00235 D31 0.00117 -0.00010 0.00153 0.00111 0.00261 0.00378 D32 -3.13632 0.00003 0.00082 -0.00065 0.00020 -3.13612 D33 3.13681 -0.00007 0.00066 0.00197 0.00260 3.13941 D34 -0.00068 0.00006 -0.00005 0.00021 0.00019 -0.00049 D35 0.95629 -0.00047 -0.03455 -0.10556 -0.14011 0.81618 D36 0.56895 -0.00116 0.06880 0.19685 0.26555 0.83450 D37 2.68947 -0.00143 0.06693 0.18932 0.25636 2.94583 D38 -1.59057 -0.00084 0.06638 0.19299 0.25937 -1.33119 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000765 0.000300 NO Maximum Displacement 0.442789 0.001800 NO RMS Displacement 0.115042 0.001200 NO Predicted change in Energy=-9.520729D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457020 -0.504605 0.579324 2 6 0 -0.662373 0.795989 0.089809 3 1 0 -1.361600 -2.441098 0.920918 4 6 0 -1.517085 -1.433492 0.539443 5 6 0 -1.922250 1.147479 -0.428849 6 6 0 -2.961960 0.222971 -0.467710 7 6 0 -2.756963 -1.075799 0.017384 8 1 0 -2.084499 2.155858 -0.810263 9 1 0 -3.930571 0.502657 -0.877897 10 1 0 -3.567987 -1.801194 -0.017243 11 8 0 1.596317 1.566193 0.758789 12 8 0 2.390983 -0.263280 -0.906013 13 16 0 2.314625 0.051772 0.519687 14 6 0 0.832235 -0.936786 1.186880 15 1 0 0.808477 -0.745938 2.281587 16 1 0 0.994684 -2.021584 1.067182 17 6 0 0.398620 1.862003 0.046773 18 1 0 0.059900 2.794770 0.549753 19 1 0 0.676271 2.091300 -1.004196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404756 0.000000 3 H 2.164476 3.414439 0.000000 4 C 1.410021 2.429668 1.088563 0.000000 5 C 2.427487 1.407068 3.874801 2.786244 0.000000 6 C 2.810760 2.434601 3.403925 2.417828 1.391841 7 C 2.435524 2.810008 2.151152 1.392044 2.416368 8 H 3.414339 2.163751 4.965036 3.876481 1.090244 9 H 3.899183 3.421055 4.301284 3.403298 2.156570 10 H 3.422740 3.898643 2.481485 2.156688 3.401844 11 O 2.921747 2.478392 4.983366 4.328914 3.737127 12 O 3.221115 3.381817 4.707700 4.328017 4.563102 13 S 2.827566 3.098575 4.459822 4.109550 4.477879 14 C 1.489323 2.537701 2.673313 2.487005 3.813388 15 H 2.134812 3.056930 3.071518 2.985973 4.288164 16 H 2.155615 3.411717 2.397803 2.633125 4.559558 17 C 2.572268 1.504641 4.730664 3.843558 2.474510 18 H 3.339754 2.174477 5.438082 4.512780 2.756836 19 H 3.245090 2.160242 5.329316 4.429197 2.823851 6 7 8 9 10 6 C 0.000000 7 C 1.401479 0.000000 8 H 2.150194 3.403060 0.000000 9 H 1.088432 2.161113 2.479038 0.000000 10 H 2.160424 1.088650 4.299754 2.485945 0.000000 11 O 4.907793 5.145954 4.044507 5.861428 6.213820 12 O 5.392824 5.292843 5.088353 6.367848 6.218072 13 S 5.370904 5.219648 5.054527 6.415529 6.190873 14 C 4.298677 3.777484 4.696847 5.386986 4.643175 15 H 4.765880 4.236482 5.133154 5.830943 5.054861 16 H 4.800933 4.008920 5.518804 5.866282 4.694946 17 C 3.774204 4.311525 2.643245 4.630846 5.399730 18 H 4.096464 4.816579 2.618454 4.818280 5.882681 19 H 4.124948 4.781342 2.768327 4.874704 5.842886 11 12 13 14 15 11 O 0.000000 12 O 2.598082 0.000000 13 S 1.693106 1.462091 0.000000 14 C 2.651790 2.695089 1.902596 0.000000 15 H 2.878464 3.591389 2.451349 1.111472 0.000000 16 H 3.650920 2.989111 2.518095 1.103406 1.771081 17 C 1.424411 3.064985 2.677995 3.053045 3.458862 18 H 1.978301 4.111553 3.550877 3.863540 4.012010 19 H 2.056778 2.914433 3.027556 3.740915 4.343243 16 17 18 19 16 H 0.000000 17 C 4.059406 0.000000 18 H 4.933439 1.112553 0.000000 19 H 4.616038 1.110947 1.813710 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568976 -0.658352 0.267097 2 6 0 -0.654720 0.735818 0.117843 3 1 0 -1.671699 -2.520818 0.253734 4 6 0 -1.734758 -1.440530 0.135531 5 6 0 -1.902316 1.325148 -0.157902 6 6 0 -3.047348 0.544939 -0.289802 7 6 0 -2.962119 -0.846365 -0.144359 8 1 0 -1.971960 2.406836 -0.275094 9 1 0 -4.006356 1.009921 -0.510666 10 1 0 -3.856199 -1.458007 -0.252393 11 8 0 1.731545 1.094050 0.683386 12 8 0 2.145706 -0.346828 -1.438493 13 16 0 2.234094 -0.380629 0.020532 14 6 0 0.705520 -1.350002 0.606749 15 1 0 0.801570 -1.428680 1.711264 16 1 0 0.721991 -2.384056 0.222086 17 6 0 0.521595 1.670345 0.200839 18 1 0 0.345776 2.482211 0.940932 19 1 0 0.732102 2.118863 -0.793506 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1229760 0.7344049 0.6163640 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 342.7395844745 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999856 -0.015462 0.006984 -0.000032 Ang= -1.94 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) = -0.755253853549E-01 A.U. after 18 cycles NFock= 17 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003512299 0.000752242 0.000785155 2 6 -0.000671056 -0.000998366 0.000238786 3 1 -0.000069339 -0.000159800 -0.000226302 4 6 0.000917392 0.000433605 -0.000121841 5 6 0.000551658 0.000770561 -0.000668875 6 6 -0.000772928 -0.001239713 -0.000046602 7 6 -0.000490572 0.000767012 -0.000397046 8 1 -0.000147744 -0.000189096 0.000005008 9 1 0.000108902 0.000214782 0.000184301 10 1 0.000116205 -0.000166748 0.000183682 11 8 0.004436361 -0.003809391 0.000262384 12 8 0.002306314 0.001177149 0.000723909 13 16 -0.026208568 -0.012856611 0.006149109 14 6 0.013506819 0.011785661 -0.001478465 15 1 0.000972582 -0.000196257 -0.002623504 16 1 0.003180306 0.002782482 -0.002229656 17 6 -0.001289717 0.000950470 -0.000034770 18 1 -0.000124104 0.000034414 -0.000200106 19 1 0.000165188 -0.000052397 -0.000505167 ------------------------------------------------------------------- Cartesian Forces: Max 0.026208568 RMS 0.004792999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.090149355 RMS 0.017926313 Search for a local minimum. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 31 33 34 36 35 DE= 2.27D-03 DEPred=-9.52D-05 R=-2.38D+01 Trust test=-2.38D+01 RLast= 7.48D-01 DXMaxT set to 2.78D-01 ITU= -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 ITU= 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.86065. Iteration 1 RMS(Cart)= 0.10124008 RMS(Int)= 0.00721902 Iteration 2 RMS(Cart)= 0.01213077 RMS(Int)= 0.00017583 Iteration 3 RMS(Cart)= 0.00022062 RMS(Int)= 0.00000836 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65460 -0.02094 0.00214 0.00000 0.00214 2.65674 R2 2.66455 -0.00294 -0.00460 0.00000 -0.00460 2.65995 R3 2.81441 0.00853 -0.00173 0.00000 -0.00173 2.81268 R4 2.65897 -0.00469 -0.00229 0.00000 -0.00229 2.65669 R5 2.84336 -0.02510 0.00024 0.00000 0.00024 2.84360 R6 2.05709 0.00006 0.00018 0.00000 0.00018 2.05727 R7 2.63058 0.00563 0.00318 0.00000 0.00318 2.63377 R8 2.63020 0.00324 0.00366 0.00000 0.00367 2.63386 R9 2.06026 -0.00015 -0.00059 0.00000 -0.00059 2.05967 R10 2.64841 0.00716 -0.00282 0.00000 -0.00282 2.64559 R11 2.05684 -0.00011 -0.00007 0.00000 -0.00007 2.05677 R12 2.05725 0.00002 0.00025 0.00000 0.00025 2.05750 R13 3.19951 -0.00066 -0.01288 0.00000 -0.01288 3.18663 R14 2.69175 -0.00958 0.00437 0.00000 0.00437 2.69612 R15 2.76295 -0.00084 -0.00061 0.00000 -0.00061 2.76234 R16 2.10038 -0.00264 -0.00379 0.00000 -0.00379 2.09659 R17 2.08513 -0.00203 0.00257 0.00000 0.00257 2.08770 R18 2.10242 -0.00002 -0.00142 0.00000 -0.00142 2.10100 R19 2.09939 0.00051 0.00131 0.00000 0.00131 2.10070 A1 2.08308 0.00027 0.00238 0.00000 0.00239 2.08547 A2 2.13811 -0.03209 -0.01428 0.00000 -0.01426 2.12385 A3 2.06143 0.03194 0.01237 0.00000 0.01239 2.07382 A4 2.08360 0.01786 -0.00058 0.00000 -0.00058 2.08301 A5 2.16861 -0.07170 -0.00600 0.00000 -0.00600 2.16261 A6 2.03070 0.05378 0.00678 0.00000 0.00678 2.03748 A7 2.08574 0.00383 0.00296 0.00000 0.00297 2.08871 A8 2.10710 -0.00734 -0.00164 0.00000 -0.00164 2.10546 A9 2.09035 0.00351 -0.00133 0.00000 -0.00133 2.08902 A10 2.10973 -0.01330 -0.00119 0.00000 -0.00119 2.10855 A11 2.08662 0.00684 0.00234 0.00000 0.00234 2.08896 A12 2.08681 0.00646 -0.00115 0.00000 -0.00115 2.08567 A13 2.09050 -0.00028 0.00063 0.00000 0.00063 2.09113 A14 2.09972 -0.00007 -0.00304 0.00000 -0.00305 2.09668 A15 2.09294 0.00034 0.00241 0.00000 0.00241 2.09536 A16 2.09234 0.00281 0.00040 0.00000 0.00040 2.09274 A17 2.09932 -0.00167 -0.00320 0.00000 -0.00320 2.09612 A18 2.09153 -0.00114 0.00279 0.00000 0.00279 2.09432 A19 2.06223 -0.04848 0.02595 0.00000 0.02595 2.08818 A20 1.93115 0.00035 0.00889 0.00000 0.00889 1.94004 A21 1.91076 0.00176 0.01153 0.00000 0.01153 1.92230 A22 1.94818 0.00417 0.00607 0.00000 0.00607 1.95425 A23 1.85334 0.00035 0.00126 0.00000 0.00127 1.85461 A24 2.01693 -0.09015 0.01208 0.00000 0.01208 2.02902 A25 1.94591 0.02989 -0.00414 0.00000 -0.00413 1.94179 A26 1.92785 0.01171 0.00142 0.00000 0.00142 1.92927 A27 1.77636 0.02282 0.00921 0.00000 0.00922 1.78558 A28 1.88136 0.03410 -0.01968 0.00000 -0.01969 1.86168 A29 1.90788 -0.00551 0.00074 0.00000 0.00073 1.90861 D1 0.00176 -0.00178 -0.00389 0.00000 -0.00389 -0.00213 D2 -3.11338 0.00024 -0.01627 0.00000 -0.01627 -3.12965 D3 -3.10307 -0.00595 -0.03031 0.00000 -0.03034 -3.13341 D4 0.06498 -0.00393 -0.04269 0.00000 -0.04272 0.02226 D5 -3.13833 -0.00041 -0.00562 0.00000 -0.00561 3.13924 D6 0.00415 0.00019 -0.00405 0.00000 -0.00404 0.00011 D7 -0.03189 0.00226 0.01955 0.00000 0.01952 -0.01237 D8 3.11059 0.00286 0.02113 0.00000 0.02109 3.13169 D9 1.57322 0.00132 -0.07125 0.00000 -0.07124 1.50197 D10 -2.66308 0.00537 -0.05854 0.00000 -0.05855 -2.72162 D11 -1.53205 -0.00219 -0.09733 0.00000 -0.09733 -1.62937 D12 0.51485 0.00186 -0.08462 0.00000 -0.08463 0.43022 D13 -0.00492 0.00227 0.00883 0.00000 0.00882 0.00390 D14 -3.14072 0.00158 0.00607 0.00000 0.00607 -3.13465 D15 3.11227 -0.00144 0.02016 0.00000 0.02014 3.13242 D16 -0.02353 -0.00213 0.01740 0.00000 0.01739 -0.00614 D17 -0.19009 -0.00573 0.20665 0.00000 0.20664 0.01655 D18 -2.20706 0.00326 0.18955 0.00000 0.18955 -2.01751 D19 1.95113 -0.01825 0.19045 0.00000 0.19045 2.14158 D20 2.97723 -0.00334 0.19465 0.00000 0.19466 -3.11130 D21 0.96026 0.00566 0.17756 0.00000 0.17756 1.13782 D22 -1.16474 -0.01585 0.17846 0.00000 0.17846 -0.98628 D23 -0.00695 0.00099 0.00716 0.00000 0.00715 0.00020 D24 3.13294 0.00004 0.00509 0.00000 0.00509 3.13803 D25 3.13554 0.00160 0.00873 0.00000 0.00872 -3.13893 D26 -0.00776 0.00065 0.00666 0.00000 0.00665 -0.00110 D27 0.00216 -0.00114 -0.00577 0.00000 -0.00577 -0.00361 D28 -3.13345 -0.00086 -0.00580 0.00000 -0.00580 -3.13925 D29 3.13796 -0.00044 -0.00301 0.00000 -0.00301 3.13495 D30 0.00235 -0.00016 -0.00303 0.00000 -0.00304 -0.00068 D31 0.00378 -0.00053 -0.00225 0.00000 -0.00224 0.00153 D32 -3.13612 0.00042 -0.00017 0.00000 -0.00017 -3.13630 D33 3.13941 -0.00081 -0.00224 0.00000 -0.00224 3.13717 D34 -0.00049 0.00014 -0.00016 0.00000 -0.00017 -0.00066 D35 0.81618 0.00660 0.12059 0.00000 0.12059 0.93677 D36 0.83450 -0.02837 -0.22855 0.00000 -0.22853 0.60596 D37 2.94583 -0.02386 -0.22064 0.00000 -0.22065 2.72518 D38 -1.33119 -0.00678 -0.22323 0.00000 -0.22323 -1.55442 Item Value Threshold Converged? Maximum Force 0.090149 0.000450 NO RMS Force 0.017926 0.000300 NO Maximum Displacement 0.387073 0.001800 NO RMS Displacement 0.099868 0.001200 NO Predicted change in Energy=-1.292925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456785 -0.487766 0.608444 2 6 0 -0.660593 0.808499 0.103784 3 1 0 -1.347309 -2.433174 0.934160 4 6 0 -1.502549 -1.427880 0.546267 5 6 0 -1.906026 1.141719 -0.456839 6 6 0 -2.937163 0.205635 -0.512773 7 6 0 -2.733699 -1.084909 -0.009720 8 1 0 -2.067967 2.143063 -0.855626 9 1 0 -3.896274 0.474850 -0.951219 10 1 0 -3.535523 -1.819989 -0.056382 11 8 0 1.662572 1.524143 0.642299 12 8 0 2.245726 -0.408956 -0.995582 13 16 0 2.247974 -0.041462 0.419234 14 6 0 0.837114 -0.893350 1.222182 15 1 0 0.850583 -0.623790 2.298319 16 1 0 0.992392 -1.986131 1.175029 17 6 0 0.390738 1.885081 0.105916 18 1 0 0.093298 2.737642 0.754583 19 1 0 0.573292 2.253992 -0.926716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405888 0.000000 3 H 2.164194 3.416071 0.000000 4 C 1.407587 2.430241 1.088658 0.000000 5 C 2.427004 1.405858 3.876454 2.787804 0.000000 6 C 2.808951 2.434411 3.403610 2.418275 1.393781 7 C 2.433730 2.809919 2.151931 1.393729 2.417194 8 H 3.414772 2.163846 4.966349 3.877710 1.089929 9 H 3.897340 3.419646 4.302147 3.404814 2.156435 10 H 3.419859 3.898695 2.479002 2.156367 3.404018 11 O 2.922430 2.489827 4.980454 4.329163 3.753564 12 O 3.143672 3.337288 4.553159 4.179123 4.464513 13 S 2.747856 3.046590 4.348735 4.000590 4.407169 14 C 1.488405 2.527891 2.688070 2.493313 3.805974 15 H 2.140886 3.025077 3.156822 3.041953 4.278646 16 H 2.160146 3.419047 2.394173 2.632815 4.565880 17 C 2.569286 1.504769 4.728014 3.841113 2.478790 18 H 3.275241 2.171056 5.370747 4.465612 2.830514 19 H 3.306813 2.161909 5.396396 4.476045 2.757708 6 7 8 9 10 6 C 0.000000 7 C 1.399987 0.000000 8 H 2.150971 3.402727 0.000000 9 H 1.088396 2.161214 2.476848 0.000000 10 H 2.160898 1.088780 4.300963 2.489409 0.000000 11 O 4.922419 5.153588 4.067403 5.877166 6.220254 12 O 5.241484 5.120889 5.014014 6.205420 6.024612 13 S 5.274025 5.107822 5.002476 6.316368 6.069449 14 C 4.296860 3.782193 4.687920 5.385221 4.649015 15 H 4.789280 4.287978 5.110849 5.856548 5.119906 16 H 4.805612 4.012429 5.526264 5.871661 4.695315 17 C 3.778655 4.312344 2.652612 4.635165 5.400871 18 H 4.147402 4.815388 2.759958 4.893533 5.882006 19 H 4.085390 4.788040 2.644544 4.810714 5.851253 11 12 13 14 15 11 O 0.000000 12 O 2.599921 0.000000 13 S 1.686290 1.461766 0.000000 14 C 2.619526 2.671573 1.833294 0.000000 15 H 2.831138 3.583624 2.413042 1.109466 0.000000 16 H 3.613165 2.961398 2.435046 1.104764 1.771401 17 C 1.426725 3.149108 2.694265 3.027372 3.363410 18 H 1.986909 4.194890 3.532493 3.735775 3.775689 19 H 2.044754 3.145325 3.144082 3.820096 4.331209 16 17 18 19 16 H 0.000000 17 C 4.060945 0.000000 18 H 4.826921 1.111801 0.000000 19 H 4.750960 1.111643 1.814133 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540534 -0.632084 0.340872 2 6 0 -0.640634 0.757272 0.150627 3 1 0 -1.611052 -2.512954 0.333544 4 6 0 -1.685601 -1.436501 0.189091 5 6 0 -1.883728 1.318194 -0.190724 6 6 0 -3.013343 0.514974 -0.337122 7 6 0 -2.913083 -0.868439 -0.147174 8 1 0 -1.966257 2.393859 -0.345895 9 1 0 -3.969814 0.960674 -0.603806 10 1 0 -3.792543 -1.499279 -0.265629 11 8 0 1.784234 1.122328 0.581891 12 8 0 2.011248 -0.438516 -1.484948 13 16 0 2.171870 -0.399435 -0.032559 14 6 0 0.746954 -1.279492 0.713147 15 1 0 0.879667 -1.260489 1.814483 16 1 0 0.775663 -2.343269 0.416401 17 6 0 0.520082 1.707081 0.272812 18 1 0 0.373972 2.415608 1.117053 19 1 0 0.655901 2.280278 -0.669922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0735453 0.7562059 0.6341657 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6871883912 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002046 0.000856 -0.000166 Ang= -0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.013391 -0.006122 -0.000137 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778126523925E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381765 0.000137444 0.000173746 2 6 -0.000035444 -0.000638886 0.000642144 3 1 0.000017432 -0.000033436 -0.000095040 4 6 0.000031522 0.000220490 -0.000073007 5 6 -0.000059455 0.000342868 -0.000149540 6 6 -0.000102931 -0.000156418 -0.000087315 7 6 0.000028772 0.000075530 -0.000011360 8 1 -0.000026474 -0.000042195 -0.000021688 9 1 0.000015656 0.000059266 0.000087806 10 1 0.000021722 -0.000024032 0.000057568 11 8 0.000734088 -0.001742709 0.000119820 12 8 0.000052106 0.000190524 0.000202189 13 16 -0.002190685 -0.000652013 0.001421524 14 6 0.001624091 0.001740160 -0.000629310 15 1 0.000128527 -0.000108875 -0.000471872 16 1 0.000176488 -0.000096829 -0.000309137 17 6 -0.000749080 0.000622921 -0.000697740 18 1 -0.000137733 0.000088615 -0.000030794 19 1 0.000089631 0.000017575 -0.000127993 ------------------------------------------------------------------- Cartesian Forces: Max 0.002190685 RMS 0.000594510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009268684 RMS 0.001829095 Search for a local minimum. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 33 34 35 37 ITU= 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 ITU= 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.01288 0.01574 0.01822 0.01963 Eigenvalues --- 0.01980 0.02091 0.02107 0.02135 0.02214 Eigenvalues --- 0.02821 0.05071 0.05450 0.06412 0.09315 Eigenvalues --- 0.11239 0.11818 0.13684 0.15637 0.16000 Eigenvalues --- 0.16000 0.16019 0.16609 0.17777 0.21042 Eigenvalues --- 0.22001 0.22641 0.25072 0.25284 0.27289 Eigenvalues --- 0.33769 0.34474 0.34800 0.34841 0.34950 Eigenvalues --- 0.34959 0.35067 0.35290 0.36057 0.36612 Eigenvalues --- 0.39499 0.40473 0.41009 0.42995 0.44508 Eigenvalues --- 0.47302 0.48920 0.78057 0.97558 1.15717 Eigenvalues --- 7.15365 RFO step: Lambda=-2.48291700D-04 EMin= 1.11702868D-03 Quartic linear search produced a step of 0.06546. Iteration 1 RMS(Cart)= 0.05057647 RMS(Int)= 0.00103609 Iteration 2 RMS(Cart)= 0.00175251 RMS(Int)= 0.00002993 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00002991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65674 -0.00262 -0.00002 -0.00158 -0.00160 2.65515 R2 2.65995 -0.00038 0.00005 0.00284 0.00289 2.66285 R3 2.81268 0.00068 0.00002 0.00040 0.00041 2.81309 R4 2.65669 -0.00029 0.00002 0.00235 0.00237 2.65906 R5 2.84360 -0.00259 0.00000 -0.00366 -0.00366 2.83994 R6 2.05727 0.00000 0.00000 -0.00002 -0.00002 2.05724 R7 2.63377 0.00051 -0.00003 -0.00221 -0.00225 2.63152 R8 2.63386 0.00029 -0.00004 -0.00215 -0.00219 2.63168 R9 2.05967 -0.00003 0.00001 0.00007 0.00008 2.05974 R10 2.64559 0.00072 0.00003 0.00175 0.00178 2.64737 R11 2.05677 -0.00003 0.00000 -0.00032 -0.00032 2.05645 R12 2.05750 0.00000 0.00000 -0.00008 -0.00009 2.05741 R13 3.18663 -0.00053 0.00014 -0.00909 -0.00895 3.17768 R14 2.69612 -0.00004 -0.00005 0.00674 0.00670 2.70282 R15 2.76234 -0.00024 0.00001 -0.00109 -0.00109 2.76125 R16 2.09659 -0.00048 0.00004 -0.00004 0.00000 2.09658 R17 2.08770 0.00013 -0.00003 0.00222 0.00219 2.08989 R18 2.10100 0.00009 0.00002 0.00059 0.00061 2.10160 R19 2.10070 0.00014 -0.00001 -0.00165 -0.00166 2.09904 A1 2.08547 -0.00004 -0.00002 -0.00552 -0.00557 2.07990 A2 2.12385 -0.00336 0.00015 0.01091 0.01101 2.13486 A3 2.07382 0.00340 -0.00013 -0.00555 -0.00573 2.06809 A4 2.08301 0.00197 0.00001 0.00471 0.00473 2.08774 A5 2.16261 -0.00714 0.00006 0.00036 0.00042 2.16303 A6 2.03748 0.00516 -0.00007 -0.00502 -0.00510 2.03238 A7 2.08871 0.00035 -0.00003 -0.00204 -0.00208 2.08663 A8 2.10546 -0.00068 0.00002 0.00245 0.00248 2.10793 A9 2.08902 0.00032 0.00001 -0.00041 -0.00040 2.08862 A10 2.10855 -0.00144 0.00001 -0.00142 -0.00141 2.10714 A11 2.08896 0.00076 -0.00002 0.00065 0.00062 2.08959 A12 2.08567 0.00068 0.00001 0.00076 0.00078 2.08644 A13 2.09113 -0.00012 -0.00001 -0.00125 -0.00126 2.08987 A14 2.09668 0.00001 0.00003 0.00159 0.00162 2.09830 A15 2.09536 0.00010 -0.00003 -0.00032 -0.00035 2.09501 A16 2.09274 0.00030 0.00000 0.00103 0.00102 2.09377 A17 2.09612 -0.00020 0.00003 0.00042 0.00045 2.09657 A18 2.09432 -0.00009 -0.00003 -0.00144 -0.00147 2.09285 A19 2.08818 -0.00346 -0.00028 0.01699 0.01671 2.10490 A20 1.94004 -0.00029 -0.00009 -0.00155 -0.00165 1.93839 A21 1.92230 0.00030 -0.00012 -0.00573 -0.00590 1.91639 A22 1.95425 0.00005 -0.00006 -0.01186 -0.01198 1.94227 A23 1.85461 0.00008 -0.00001 -0.00269 -0.00280 1.85181 A24 2.02902 -0.00927 -0.00013 -0.01618 -0.01631 2.01271 A25 1.94179 0.00292 0.00004 0.00477 0.00474 1.94653 A26 1.92927 0.00131 -0.00002 0.00921 0.00918 1.93845 A27 1.78558 0.00181 -0.00010 -0.00241 -0.00253 1.78305 A28 1.86168 0.00407 0.00021 0.00181 0.00205 1.86373 A29 1.90861 -0.00057 -0.00001 0.00251 0.00245 1.91106 D1 -0.00213 -0.00039 0.00004 0.00747 0.00752 0.00539 D2 -3.12965 0.00002 0.00017 0.00271 0.00286 -3.12678 D3 -3.13341 -0.00114 0.00032 0.02508 0.02547 -3.10794 D4 0.02226 -0.00073 0.00045 0.02033 0.02082 0.04308 D5 3.13924 -0.00014 0.00006 -0.00575 -0.00571 3.13353 D6 0.00011 0.00005 0.00004 -0.00477 -0.00474 -0.00463 D7 -0.01237 0.00055 -0.00021 -0.02276 -0.02288 -0.03525 D8 3.13169 0.00074 -0.00023 -0.02178 -0.02191 3.10978 D9 1.50197 0.00034 0.00076 0.03922 0.03990 1.54187 D10 -2.72162 0.00066 0.00062 0.02465 0.02527 -2.69635 D11 -1.62937 -0.00039 0.00103 0.05672 0.05774 -1.57163 D12 0.43022 -0.00006 0.00090 0.04215 0.04312 0.47333 D13 0.00390 0.00047 -0.00009 -0.00538 -0.00548 -0.00157 D14 -3.13465 0.00026 -0.00006 -0.00357 -0.00364 -3.13830 D15 3.13242 -0.00001 -0.00021 -0.00093 -0.00113 3.13129 D16 -0.00614 -0.00022 -0.00018 0.00089 0.00070 -0.00544 D17 0.01655 -0.00195 -0.00219 -0.08079 -0.08296 -0.06641 D18 -2.01751 -0.00017 -0.00201 -0.07016 -0.07215 -2.08965 D19 2.14158 -0.00234 -0.00202 -0.08294 -0.08500 2.05658 D20 -3.11130 -0.00152 -0.00206 -0.08550 -0.08755 3.08433 D21 1.13782 0.00025 -0.00188 -0.07487 -0.07673 1.06109 D22 -0.98628 -0.00192 -0.00189 -0.08765 -0.08958 -1.07586 D23 0.00020 0.00021 -0.00008 -0.00018 -0.00023 -0.00003 D24 3.13803 0.00001 -0.00005 0.00223 0.00219 3.14022 D25 -3.13893 0.00040 -0.00009 0.00080 0.00075 -3.13818 D26 -0.00110 0.00020 -0.00007 0.00322 0.00317 0.00206 D27 -0.00361 -0.00020 0.00006 0.00046 0.00050 -0.00311 D28 -3.13925 -0.00021 0.00006 -0.00281 -0.00276 3.14118 D29 3.13495 0.00000 0.00003 -0.00135 -0.00133 3.13362 D30 -0.00068 0.00000 0.00003 -0.00462 -0.00459 -0.00527 D31 0.00153 -0.00013 0.00002 0.00235 0.00237 0.00390 D32 -3.13630 0.00007 0.00000 -0.00007 -0.00004 -3.13634 D33 3.13717 -0.00013 0.00002 0.00563 0.00563 -3.14038 D34 -0.00066 0.00007 0.00000 0.00321 0.00322 0.00256 D35 0.93677 0.00025 -0.00128 -0.01620 -0.01748 0.91928 D36 0.60596 -0.00255 0.00242 0.06113 0.06353 0.66949 D37 2.72518 -0.00278 0.00234 0.05634 0.05871 2.78390 D38 -1.55442 -0.00109 0.00237 0.05877 0.06112 -1.49330 Item Value Threshold Converged? Maximum Force 0.009269 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.183629 0.001800 NO RMS Displacement 0.051470 0.001200 NO Predicted change in Energy=-1.334268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449865 -0.490324 0.582591 2 6 0 -0.664130 0.806394 0.085841 3 1 0 -1.339707 -2.436026 0.908997 4 6 0 -1.501162 -1.427292 0.532780 5 6 0 -1.921485 1.148809 -0.444987 6 6 0 -2.954936 0.216193 -0.485050 7 6 0 -2.741649 -1.078945 0.004565 8 1 0 -2.088660 2.153317 -0.833636 9 1 0 -3.924225 0.490000 -0.897047 10 1 0 -3.546141 -1.811713 -0.029892 11 8 0 1.629885 1.532339 0.680146 12 8 0 2.342898 -0.389452 -0.909523 13 16 0 2.267063 -0.013404 0.500411 14 6 0 0.842095 -0.904498 1.195210 15 1 0 0.831920 -0.680045 2.281685 16 1 0 0.995502 -1.996333 1.109010 17 6 0 0.384988 1.882302 0.069058 18 1 0 0.071734 2.767095 0.665570 19 1 0 0.615679 2.198797 -0.970368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405044 0.000000 3 H 2.164282 3.412811 0.000000 4 C 1.409118 2.426877 1.088647 0.000000 5 C 2.430707 1.407114 3.875923 2.787291 0.000000 6 C 2.813255 2.433526 3.403909 2.418777 1.392623 7 C 2.435747 2.806635 2.150606 1.392539 2.416123 8 H 3.417629 2.165393 4.965861 3.877243 1.089970 9 H 3.901479 3.419707 4.301529 3.404651 2.156236 10 H 3.421714 3.895365 2.477828 2.155533 3.402425 11 O 2.902765 2.478446 4.961730 4.310984 3.745030 12 O 3.167982 3.385708 4.588797 4.234873 4.557083 13 S 2.759693 3.071779 4.364038 4.024878 4.448421 14 C 1.488625 2.535067 2.681000 2.490578 3.813619 15 H 2.136793 3.044568 3.111865 3.010036 4.284936 16 H 2.152735 3.414166 2.384646 2.624724 4.562416 17 C 2.567110 1.502833 4.725255 3.837449 2.474283 18 H 3.299960 2.173000 5.396656 4.481576 2.797340 19 H 3.283053 2.166166 5.370021 4.459707 2.795658 6 7 8 9 10 6 C 0.000000 7 C 1.400927 0.000000 8 H 2.150441 3.402425 0.000000 9 H 1.088224 2.161707 2.477891 0.000000 10 H 2.160809 1.088735 4.300200 2.488531 0.000000 11 O 4.910245 5.136684 4.062601 5.867039 6.203070 12 O 5.349209 5.211869 5.109809 6.328541 6.121876 13 S 5.319128 5.144749 5.044471 6.366974 6.108067 14 C 4.300775 3.780382 4.696358 5.388875 4.645485 15 H 4.774761 4.256147 5.124739 5.839028 5.078531 16 H 4.800236 4.003461 5.523181 5.865989 4.685905 17 C 3.773335 4.306856 2.647120 4.630463 5.395305 18 H 4.122107 4.810830 2.700305 4.857430 5.876919 19 H 4.112851 4.792258 2.708176 4.851401 5.855718 11 12 13 14 15 11 O 0.000000 12 O 2.593977 0.000000 13 S 1.681554 1.461190 0.000000 14 C 2.612293 2.635827 1.818605 0.000000 15 H 2.845402 3.542783 2.382642 1.109464 0.000000 16 H 3.610802 2.910673 2.432954 1.105924 1.770463 17 C 1.430269 3.154663 2.705915 3.040299 3.414834 18 H 1.988132 4.195581 3.546537 3.788743 3.882330 19 H 2.048652 3.112237 3.127953 3.790966 4.348601 16 17 18 19 16 H 0.000000 17 C 4.061778 0.000000 18 H 4.872395 1.112121 0.000000 19 H 4.697573 1.110762 1.815250 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539078 -0.635460 0.296181 2 6 0 -0.658377 0.753243 0.118924 3 1 0 -1.597512 -2.523266 0.291541 4 6 0 -1.684218 -1.445721 0.162969 5 6 0 -1.915109 1.310617 -0.180956 6 6 0 -3.041233 0.500885 -0.305771 7 6 0 -2.923380 -0.884589 -0.134982 8 1 0 -2.009056 2.387350 -0.321859 9 1 0 -4.009247 0.940742 -0.537517 10 1 0 -3.801029 -1.520759 -0.236781 11 8 0 1.744213 1.131779 0.595332 12 8 0 2.101714 -0.433438 -1.442070 13 16 0 2.194455 -0.380962 0.015230 14 6 0 0.751705 -1.283862 0.655985 15 1 0 0.864011 -1.310855 1.759420 16 1 0 0.779676 -2.336823 0.318998 17 6 0 0.493344 1.713587 0.217848 18 1 0 0.331346 2.463570 1.022893 19 1 0 0.661183 2.236517 -0.747641 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1062294 0.7483330 0.6247275 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4896065657 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000103 0.003395 -0.003993 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776856459548E-01 A.U. after 17 cycles NFock= 16 Conv=0.65D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001219781 0.000742600 -0.000200441 2 6 -0.000924975 0.000109531 0.000391960 3 1 -0.000075318 -0.000108553 0.000039050 4 6 0.000832877 -0.000030513 -0.000029688 5 6 0.000502606 -0.000294534 -0.000394223 6 6 -0.000320223 -0.000657492 0.000175850 7 6 -0.000445264 0.000413494 -0.000307447 8 1 0.000075878 -0.000084190 0.000090572 9 1 -0.000001867 0.000042277 -0.000026901 10 1 0.000012756 -0.000109084 0.000021577 11 8 0.000197893 0.002061673 0.000469070 12 8 0.002189529 0.000549901 -0.002318063 13 16 -0.002125139 0.000005343 -0.002520137 14 6 -0.001380060 -0.000123445 0.003836689 15 1 -0.001196906 -0.000786211 0.001109223 16 1 0.001050027 -0.000059039 -0.000715012 17 6 0.003008463 -0.001248626 0.000909611 18 1 0.000157675 -0.000213930 -0.000238761 19 1 -0.000338171 -0.000209200 -0.000292929 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836689 RMS 0.001064331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006526567 RMS 0.002189428 Search for a local minimum. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 33 34 35 38 37 DE= 1.27D-04 DEPred=-1.33D-04 R=-9.52D-01 Trust test=-9.52D-01 RLast= 2.52D-01 DXMaxT set to 1.39D-01 ITU= -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 ITU= 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67589. Iteration 1 RMS(Cart)= 0.03532624 RMS(Int)= 0.00048838 Iteration 2 RMS(Cart)= 0.00078264 RMS(Int)= 0.00000654 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65515 0.00188 0.00108 0.00000 0.00108 2.65623 R2 2.66285 -0.00008 -0.00196 0.00000 -0.00196 2.66089 R3 2.81309 0.00069 -0.00028 0.00000 -0.00028 2.81281 R4 2.65906 0.00017 -0.00160 0.00000 -0.00160 2.65746 R5 2.83994 0.00288 0.00247 0.00000 0.00247 2.84242 R6 2.05724 0.00010 0.00001 0.00000 0.00001 2.05726 R7 2.63152 -0.00002 0.00152 0.00000 0.00152 2.63304 R8 2.63168 0.00037 0.00148 0.00000 0.00148 2.63316 R9 2.05974 -0.00012 -0.00005 0.00000 -0.00005 2.05969 R10 2.64737 -0.00086 -0.00120 0.00000 -0.00120 2.64617 R11 2.05645 0.00002 0.00022 0.00000 0.00022 2.05666 R12 2.05741 0.00006 0.00006 0.00000 0.00006 2.05747 R13 3.17768 0.00003 0.00605 0.00000 0.00605 3.18372 R14 2.70282 -0.00228 -0.00453 0.00000 -0.00453 2.69829 R15 2.76125 0.00221 0.00073 0.00000 0.00073 2.76198 R16 2.09658 0.00094 0.00000 0.00000 0.00000 2.09659 R17 2.08989 0.00026 -0.00148 0.00000 -0.00148 2.08841 R18 2.10160 -0.00034 -0.00041 0.00000 -0.00041 2.10120 R19 2.09904 0.00014 0.00112 0.00000 0.00112 2.10016 A1 2.07990 0.00016 0.00376 0.00000 0.00377 2.08367 A2 2.13486 0.00271 -0.00744 0.00000 -0.00743 2.12743 A3 2.06809 -0.00290 0.00387 0.00000 0.00388 2.07197 A4 2.08774 -0.00154 -0.00319 0.00000 -0.00320 2.08454 A5 2.16303 0.00447 -0.00028 0.00000 -0.00028 2.16275 A6 2.03238 -0.00294 0.00345 0.00000 0.00345 2.03583 A7 2.08663 -0.00019 0.00140 0.00000 0.00140 2.08803 A8 2.10793 0.00056 -0.00167 0.00000 -0.00168 2.10626 A9 2.08862 -0.00036 0.00027 0.00000 0.00027 2.08889 A10 2.10714 0.00106 0.00095 0.00000 0.00095 2.10809 A11 2.08959 -0.00060 -0.00042 0.00000 -0.00042 2.08917 A12 2.08644 -0.00046 -0.00052 0.00000 -0.00052 2.08592 A13 2.08987 0.00002 0.00085 0.00000 0.00085 2.09073 A14 2.09830 -0.00005 -0.00110 0.00000 -0.00110 2.09720 A15 2.09501 0.00004 0.00023 0.00000 0.00023 2.09524 A16 2.09377 -0.00027 -0.00069 0.00000 -0.00069 2.09307 A17 2.09657 0.00004 -0.00030 0.00000 -0.00030 2.09627 A18 2.09285 0.00023 0.00099 0.00000 0.00099 2.09384 A19 2.10490 -0.00653 -0.01129 0.00000 -0.01129 2.09360 A20 1.93839 -0.00066 0.00111 0.00000 0.00111 1.93951 A21 1.91639 -0.00153 0.00399 0.00000 0.00400 1.92039 A22 1.94227 0.00120 0.00809 0.00000 0.00810 1.95038 A23 1.85181 -0.00002 0.00189 0.00000 0.00192 1.85373 A24 2.01271 0.00445 0.01102 0.00000 0.01102 2.02373 A25 1.94653 -0.00326 -0.00321 0.00000 -0.00319 1.94334 A26 1.93845 0.00085 -0.00620 0.00000 -0.00620 1.93225 A27 1.78305 0.00173 0.00171 0.00000 0.00171 1.78476 A28 1.86373 -0.00418 -0.00139 0.00000 -0.00140 1.86234 A29 1.91106 0.00033 -0.00166 0.00000 -0.00165 1.90941 D1 0.00539 0.00145 -0.00508 0.00000 -0.00508 0.00031 D2 -3.12678 0.00137 -0.00194 0.00000 -0.00193 -3.12871 D3 -3.10794 0.00300 -0.01722 0.00000 -0.01723 -3.12517 D4 0.04308 0.00292 -0.01407 0.00000 -0.01408 0.02900 D5 3.13353 -0.00001 0.00386 0.00000 0.00387 3.13740 D6 -0.00463 -0.00074 0.00320 0.00000 0.00321 -0.00142 D7 -0.03525 -0.00141 0.01546 0.00000 0.01545 -0.01980 D8 3.10978 -0.00214 0.01481 0.00000 0.01478 3.12456 D9 1.54187 0.00060 -0.02697 0.00000 -0.02695 1.51492 D10 -2.69635 0.00034 -0.01708 0.00000 -0.01708 -2.71343 D11 -1.57163 0.00209 -0.03903 0.00000 -0.03903 -1.61066 D12 0.47333 0.00183 -0.02914 0.00000 -0.02916 0.44417 D13 -0.00157 -0.00119 0.00370 0.00000 0.00370 0.00213 D14 -3.13830 -0.00049 0.00246 0.00000 0.00247 -3.13583 D15 3.13129 -0.00108 0.00076 0.00000 0.00076 3.13205 D16 -0.00544 -0.00038 -0.00047 0.00000 -0.00048 -0.00591 D17 -0.06641 0.00483 0.05607 0.00000 0.05607 -0.01034 D18 -2.08965 0.00197 0.04876 0.00000 0.04876 -2.04089 D19 2.05658 0.00324 0.05745 0.00000 0.05746 2.11404 D20 3.08433 0.00475 0.05917 0.00000 0.05917 -3.13968 D21 1.06109 0.00189 0.05186 0.00000 0.05186 1.11295 D22 -1.07586 0.00316 0.06055 0.00000 0.06056 -1.01530 D23 -0.00003 -0.00027 0.00015 0.00000 0.00015 0.00012 D24 3.14022 0.00026 -0.00148 0.00000 -0.00148 3.13874 D25 -3.13818 -0.00100 -0.00051 0.00000 -0.00052 -3.13870 D26 0.00206 -0.00047 -0.00214 0.00000 -0.00214 -0.00008 D27 -0.00311 0.00019 -0.00034 0.00000 -0.00033 -0.00344 D28 3.14118 0.00042 0.00187 0.00000 0.00187 -3.14014 D29 3.13362 -0.00052 0.00090 0.00000 0.00090 3.13452 D30 -0.00527 -0.00029 0.00310 0.00000 0.00310 -0.00217 D31 0.00390 0.00054 -0.00160 0.00000 -0.00160 0.00230 D32 -3.13634 0.00002 0.00003 0.00000 0.00003 -3.13632 D33 -3.14038 0.00032 -0.00381 0.00000 -0.00380 3.13900 D34 0.00256 -0.00021 -0.00217 0.00000 -0.00218 0.00038 D35 0.91928 0.00606 0.01182 0.00000 0.01182 0.93110 D36 0.66949 0.00584 -0.04294 0.00000 -0.04293 0.62656 D37 2.78390 0.00540 -0.03968 0.00000 -0.03969 2.74420 D38 -1.49330 0.00493 -0.04131 0.00000 -0.04131 -1.53461 Item Value Threshold Converged? Maximum Force 0.006527 0.000450 NO RMS Force 0.002189 0.000300 NO Maximum Displacement 0.124299 0.001800 NO RMS Displacement 0.034964 0.001200 NO Predicted change in Energy=-3.394525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454488 -0.488475 0.600169 2 6 0 -0.661771 0.807940 0.098080 3 1 0 -1.344631 -2.434072 0.925986 4 6 0 -1.501979 -1.427657 0.541879 5 6 0 -1.911138 1.144067 -0.452992 6 6 0 -2.942975 0.209026 -0.503895 7 6 0 -2.736212 -1.083015 -0.005201 8 1 0 -2.074865 2.146444 -0.848477 9 1 0 -3.905455 0.479680 -0.933852 10 1 0 -3.538862 -1.817407 -0.047996 11 8 0 1.652242 1.526454 0.654915 12 8 0 2.277122 -0.403214 -0.968502 13 16 0 2.254195 -0.033062 0.445244 14 6 0 0.838777 -0.896755 1.213630 15 1 0 0.844471 -0.641764 2.293380 16 1 0 0.993507 -1.989374 1.153832 17 6 0 0.388801 1.884381 0.094174 18 1 0 0.086051 2.747669 0.726160 19 1 0 0.587013 2.236347 -0.941175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405614 0.000000 3 H 2.164223 3.415021 0.000000 4 C 1.408083 2.429156 1.088654 0.000000 5 C 2.428203 1.406265 3.876286 2.787642 0.000000 6 C 2.810344 2.434125 3.403708 2.418438 1.393406 7 C 2.434382 2.808858 2.151502 1.393343 2.416850 8 H 3.415698 2.164348 4.966195 3.877562 1.089942 9 H 3.898681 3.419667 4.301949 3.404763 2.156371 10 H 3.420460 3.897620 2.478622 2.156097 3.403504 11 O 2.915689 2.486158 4.973981 4.323038 3.751180 12 O 3.151141 3.352847 4.564051 4.196706 4.494591 13 S 2.751066 3.054613 4.352874 4.007876 4.420685 14 C 1.488476 2.530233 2.685769 2.492437 3.808493 15 H 2.139570 3.031460 3.142340 3.031701 4.280787 16 H 2.157761 3.417532 2.390932 2.630107 4.564790 17 C 2.568582 1.504142 4.727127 3.839933 2.477332 18 H 3.283395 2.171698 5.379333 4.470922 2.819699 19 H 3.299260 2.163298 5.387982 4.470823 2.769866 6 7 8 9 10 6 C 0.000000 7 C 1.400292 0.000000 8 H 2.150800 3.402632 0.000000 9 H 1.088340 2.161374 2.477186 0.000000 10 H 2.160870 1.088765 4.300718 2.489124 0.000000 11 O 4.918788 5.148166 4.066436 5.874343 6.214745 12 O 5.276373 5.150106 5.045290 6.245395 6.055819 13 S 5.288671 5.119518 5.016445 6.332937 6.081668 14 C 4.298173 3.781638 4.690699 5.386463 4.647905 15 H 4.784699 4.277788 5.115457 5.851022 5.106642 16 H 4.803843 4.009445 5.525319 5.869794 4.692156 17 C 3.776934 4.310571 2.650834 4.633644 5.399073 18 H 4.139172 4.813959 2.740532 4.881756 5.880411 19 H 4.094150 4.789368 2.665009 4.823713 5.852653 11 12 13 14 15 11 O 0.000000 12 O 2.597994 0.000000 13 S 1.684755 1.461579 0.000000 14 C 2.616453 2.659722 1.827510 0.000000 15 H 2.835177 3.570612 2.402800 1.109465 0.000000 16 H 3.611634 2.944125 2.432816 1.105140 1.771112 17 C 1.427874 3.150892 2.698060 3.031564 3.380170 18 H 1.987309 4.195323 3.537263 3.753139 3.810464 19 H 2.046011 3.134405 3.138768 3.810892 4.337298 16 17 18 19 16 H 0.000000 17 C 4.061345 0.000000 18 H 4.842103 1.111905 0.000000 19 H 4.734027 1.111357 1.814503 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539828 -0.633033 0.326649 2 6 0 -0.646492 0.756102 0.140432 3 1 0 -1.605957 -2.516432 0.320211 4 6 0 -1.684743 -1.439623 0.180767 5 6 0 -1.894224 1.315600 -0.187757 6 6 0 -3.022551 0.509997 -0.327263 7 6 0 -2.916216 -0.874086 -0.143343 8 1 0 -1.980743 2.391605 -0.338427 9 1 0 -3.982957 0.953603 -0.582838 10 1 0 -3.794967 -1.506863 -0.256481 11 8 0 1.771257 1.125546 0.586505 12 8 0 2.040444 -0.437014 -1.471532 13 16 0 2.179136 -0.393524 -0.017198 14 6 0 0.748836 -1.280421 0.695155 15 1 0 0.874716 -1.276132 1.797447 16 1 0 0.777630 -2.340891 0.385462 17 6 0 0.511141 1.709606 0.255134 18 1 0 0.359676 2.431884 1.086822 19 1 0 0.657279 2.266511 -0.695453 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0840084 0.7537201 0.6311164 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6287439075 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000087 0.001105 -0.001353 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000018 -0.002289 0.002641 Ang= -0.40 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) = -0.778526881086E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195065 0.000327118 0.000035515 2 6 -0.000324615 -0.000394695 0.000576455 3 1 -0.000013531 -0.000057689 -0.000051435 4 6 0.000295124 0.000144564 -0.000055336 5 6 0.000126563 0.000137790 -0.000225665 6 6 -0.000170367 -0.000319181 -0.000001687 7 6 -0.000124394 0.000185214 -0.000110570 8 1 0.000008105 -0.000055330 0.000015953 9 1 0.000010032 0.000053794 0.000050369 10 1 0.000019057 -0.000051561 0.000046149 11 8 0.000535277 -0.000455919 0.000233534 12 8 0.000665394 0.000280378 -0.000638507 13 16 -0.001890593 -0.000274866 0.000080298 14 6 0.000544639 0.001012963 0.000871426 15 1 -0.000286817 -0.000296913 0.000060085 16 1 0.000397015 -0.000158788 -0.000398198 17 6 0.000503699 -0.000010547 -0.000203297 18 1 -0.000043311 -0.000009234 -0.000104061 19 1 -0.000056212 -0.000057100 -0.000181029 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890593 RMS 0.000402381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003880814 RMS 0.000831103 Search for a local minimum. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 28 32 34 36 35 38 37 39 ITU= 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 0 ITU= -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.01394 0.01720 0.01813 0.01963 Eigenvalues --- 0.01993 0.02091 0.02107 0.02135 0.02217 Eigenvalues --- 0.02614 0.05413 0.05740 0.06850 0.10182 Eigenvalues --- 0.11817 0.12617 0.14108 0.15979 0.16000 Eigenvalues --- 0.16001 0.16122 0.16999 0.18409 0.22001 Eigenvalues --- 0.22637 0.24616 0.25041 0.26017 0.27625 Eigenvalues --- 0.33807 0.34614 0.34803 0.34860 0.34949 Eigenvalues --- 0.35030 0.35074 0.35412 0.36137 0.37169 Eigenvalues --- 0.39508 0.40677 0.41515 0.42540 0.47062 Eigenvalues --- 0.47319 0.49081 0.93908 1.05347 1.18612 Eigenvalues --- 6.00460 RFO step: Lambda=-7.56055982D-05 EMin= 2.07452487D-03 Quartic linear search produced a step of -0.00253. Iteration 1 RMS(Cart)= 0.01750994 RMS(Int)= 0.00018360 Iteration 2 RMS(Cart)= 0.00027727 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65623 -0.00091 0.00000 -0.00108 -0.00108 2.65515 R2 2.66089 -0.00026 0.00000 0.00002 0.00001 2.66090 R3 2.81281 0.00064 0.00000 0.00056 0.00056 2.81337 R4 2.65746 -0.00010 0.00000 0.00034 0.00034 2.65779 R5 2.84242 -0.00057 0.00000 0.00113 0.00113 2.84354 R6 2.05726 0.00003 0.00000 0.00012 0.00012 2.05738 R7 2.63304 0.00029 0.00000 -0.00017 -0.00017 2.63287 R8 2.63316 0.00029 0.00000 0.00003 0.00003 2.63319 R9 2.05969 -0.00006 0.00000 -0.00018 -0.00018 2.05951 R10 2.64617 0.00013 0.00000 -0.00014 -0.00014 2.64603 R11 2.05666 -0.00002 0.00000 -0.00010 -0.00010 2.05657 R12 2.05747 0.00002 0.00000 0.00005 0.00005 2.05752 R13 3.18372 -0.00037 0.00001 0.00072 0.00073 3.18446 R14 2.69829 -0.00063 -0.00001 -0.00032 -0.00033 2.69796 R15 2.76198 0.00056 0.00000 0.00038 0.00038 2.76237 R16 2.09659 -0.00001 0.00000 -0.00025 -0.00025 2.09633 R17 2.08841 0.00023 0.00000 0.00165 0.00165 2.09006 R18 2.10120 -0.00005 0.00000 -0.00039 -0.00040 2.10080 R19 2.10016 0.00014 0.00000 0.00032 0.00032 2.10048 A1 2.08367 -0.00001 0.00000 -0.00066 -0.00065 2.08302 A2 2.12743 -0.00101 -0.00001 0.00289 0.00288 2.13030 A3 2.07197 0.00102 0.00000 -0.00220 -0.00220 2.06978 A4 2.08454 0.00068 0.00000 0.00043 0.00042 2.08497 A5 2.16275 -0.00267 0.00000 0.00128 0.00128 2.16402 A6 2.03583 0.00199 0.00000 -0.00176 -0.00176 2.03406 A7 2.08803 0.00013 0.00000 -0.00020 -0.00020 2.08783 A8 2.10626 -0.00019 0.00000 0.00066 0.00066 2.10692 A9 2.08889 0.00005 0.00000 -0.00046 -0.00046 2.08843 A10 2.10809 -0.00050 0.00000 0.00009 0.00010 2.10819 A11 2.08917 0.00025 0.00000 -0.00015 -0.00015 2.08901 A12 2.08592 0.00025 0.00000 0.00006 0.00006 2.08598 A13 2.09073 -0.00007 0.00000 -0.00042 -0.00042 2.09031 A14 2.09720 -0.00001 0.00000 0.00006 0.00006 2.09726 A15 2.09524 0.00008 0.00000 0.00036 0.00036 2.09561 A16 2.09307 0.00009 0.00000 -0.00012 -0.00012 2.09296 A17 2.09627 -0.00011 0.00000 -0.00020 -0.00020 2.09606 A18 2.09384 0.00002 0.00000 0.00032 0.00032 2.09416 A19 2.09360 -0.00375 -0.00001 -0.00718 -0.00719 2.08641 A20 1.93951 -0.00042 0.00000 -0.00484 -0.00484 1.93467 A21 1.92039 -0.00029 0.00000 -0.00164 -0.00163 1.91876 A22 1.95038 0.00033 0.00001 -0.00258 -0.00257 1.94781 A23 1.85373 0.00005 0.00000 -0.00020 -0.00020 1.85352 A24 2.02373 -0.00388 0.00001 -0.00267 -0.00266 2.02107 A25 1.94334 0.00063 0.00000 0.00146 0.00146 1.94480 A26 1.93225 0.00099 -0.00001 -0.00129 -0.00130 1.93095 A27 1.78476 0.00157 0.00000 0.00041 0.00041 1.78517 A28 1.86234 0.00103 0.00000 0.00267 0.00267 1.86500 A29 1.90941 -0.00022 0.00000 -0.00035 -0.00035 1.90907 D1 0.00031 0.00023 -0.00001 0.00174 0.00173 0.00203 D2 -3.12871 0.00043 0.00000 0.00703 0.00703 -3.12168 D3 -3.12517 0.00027 -0.00002 -0.00016 -0.00019 -3.12535 D4 0.02900 0.00047 -0.00002 0.00513 0.00512 0.03412 D5 3.13740 -0.00008 0.00000 -0.00307 -0.00307 3.13433 D6 -0.00142 -0.00020 0.00000 -0.00313 -0.00313 -0.00455 D7 -0.01980 -0.00014 0.00002 -0.00119 -0.00117 -0.02097 D8 3.12456 -0.00025 0.00002 -0.00125 -0.00123 3.12333 D9 1.51492 0.00038 -0.00003 0.02804 0.02800 1.54292 D10 -2.71343 0.00046 -0.00002 0.02513 0.02511 -2.68832 D11 -1.61066 0.00042 -0.00005 0.02614 0.02609 -1.58457 D12 0.44417 0.00050 -0.00004 0.02323 0.02320 0.46737 D13 0.00213 -0.00010 0.00000 0.00083 0.00083 0.00296 D14 -3.13583 -0.00001 0.00000 0.00028 0.00028 -3.13555 D15 3.13205 -0.00033 0.00000 -0.00407 -0.00406 3.12798 D16 -0.00591 -0.00023 0.00000 -0.00462 -0.00462 -0.01053 D17 -0.01034 0.00040 0.00007 -0.03168 -0.03162 -0.04196 D18 -2.04089 0.00053 0.00006 -0.03148 -0.03142 -2.07232 D19 2.11404 -0.00031 0.00007 -0.03115 -0.03108 2.08296 D20 -3.13968 0.00061 0.00007 -0.02654 -0.02647 3.11704 D21 1.11295 0.00073 0.00006 -0.02634 -0.02627 1.08668 D22 -1.01530 -0.00011 0.00007 -0.02600 -0.02593 -1.04123 D23 0.00012 0.00004 0.00000 0.00194 0.00194 0.00206 D24 3.13874 0.00009 0.00000 0.00174 0.00174 3.14048 D25 -3.13870 -0.00008 0.00000 0.00188 0.00188 -3.13681 D26 -0.00008 -0.00003 0.00000 0.00168 0.00168 0.00160 D27 -0.00344 -0.00006 0.00000 -0.00204 -0.00204 -0.00548 D28 -3.14014 0.00000 0.00000 -0.00249 -0.00249 3.14056 D29 3.13452 -0.00015 0.00000 -0.00149 -0.00149 3.13304 D30 -0.00217 -0.00009 0.00000 -0.00194 -0.00194 -0.00410 D31 0.00230 0.00009 0.00000 0.00065 0.00065 0.00295 D32 -3.13632 0.00004 0.00000 0.00085 0.00085 -3.13547 D33 3.13900 0.00003 0.00000 0.00110 0.00109 3.14010 D34 0.00038 -0.00002 0.00000 0.00130 0.00130 0.00168 D35 0.93110 0.00199 0.00001 -0.00117 -0.00115 0.92995 D36 0.62656 0.00038 -0.00005 0.02917 0.02912 0.65567 D37 2.74420 0.00012 -0.00005 0.02980 0.02975 2.77395 D38 -1.53461 0.00094 -0.00005 0.03060 0.03055 -1.50406 Item Value Threshold Converged? Maximum Force 0.003881 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.066296 0.001800 NO RMS Displacement 0.017598 0.001200 NO Predicted change in Energy=-3.821735D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.454787 -0.488396 0.599734 2 6 0 -0.662489 0.807545 0.098190 3 1 0 -1.344801 -2.434336 0.923418 4 6 0 -1.502986 -1.426850 0.542295 5 6 0 -1.913139 1.145051 -0.449574 6 6 0 -2.946537 0.211517 -0.496778 7 6 0 -2.738969 -1.080979 0.000195 8 1 0 -2.076591 2.147456 -0.844837 9 1 0 -3.910557 0.483923 -0.922024 10 1 0 -3.542133 -1.814989 -0.040102 11 8 0 1.643182 1.533394 0.672244 12 8 0 2.301247 -0.379241 -0.952146 13 16 0 2.252742 -0.023902 0.464958 14 6 0 0.838685 -0.901550 1.210210 15 1 0 0.834719 -0.673038 2.295744 16 1 0 0.998991 -1.992573 1.125148 17 6 0 0.389991 1.882873 0.084276 18 1 0 0.080905 2.761579 0.691078 19 1 0 0.602328 2.209731 -0.956671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405045 0.000000 3 H 2.164157 3.414139 0.000000 4 C 1.408090 2.428207 1.088717 0.000000 5 C 2.428166 1.406443 3.875581 2.786882 0.000000 6 C 2.810879 2.434361 3.403389 2.418214 1.393423 7 C 2.434767 2.808540 2.151191 1.393253 2.416505 8 H 3.415371 2.164335 4.965387 3.876703 1.089846 9 H 3.899167 3.419870 4.301743 3.404656 2.156381 10 H 3.420665 3.897328 2.477949 2.155913 3.403400 11 O 2.914510 2.484455 4.973330 4.321841 3.749228 12 O 3.164802 3.360863 4.586374 4.219364 4.509667 13 S 2.750387 3.053587 4.354617 4.009955 4.422373 14 C 1.488773 2.532018 2.683150 2.491079 3.809986 15 H 2.138543 3.043518 3.120217 3.017893 4.288700 16 H 2.156867 3.414062 2.393577 2.630523 4.561243 17 C 2.569487 1.504739 4.727786 3.840236 2.476648 18 H 3.295095 2.173108 5.392973 4.480378 2.808996 19 H 3.289344 2.163012 5.375259 4.461387 2.778176 6 7 8 9 10 6 C 0.000000 7 C 1.400218 0.000000 8 H 2.150771 3.402296 0.000000 9 H 1.088289 2.161486 2.477243 0.000000 10 H 2.161022 1.088792 4.300743 2.489683 0.000000 11 O 4.917266 5.146829 4.063905 5.872572 6.213422 12 O 5.300528 5.177178 5.055807 6.271561 6.085910 13 S 5.292718 5.123533 5.017318 6.337812 6.086350 14 C 4.298911 3.780998 4.692387 5.387138 4.646420 15 H 4.783149 4.266991 5.127784 5.848952 5.090881 16 H 4.801651 4.008600 5.520859 5.867504 4.691605 17 C 3.776702 4.310671 2.649016 4.632971 5.399191 18 H 4.132702 4.816042 2.718634 4.870481 5.882687 19 H 4.098635 4.786296 2.681975 4.831743 5.849362 11 12 13 14 15 11 O 0.000000 12 O 2.594198 0.000000 13 S 1.685141 1.461781 0.000000 14 C 2.620224 2.662269 1.823519 0.000000 15 H 2.856169 3.575725 2.404982 1.109331 0.000000 16 H 3.612830 2.934938 2.425573 1.106013 1.771567 17 C 1.427701 3.137551 2.692684 3.036785 3.408966 18 H 1.987336 4.182685 3.539337 3.776538 3.865201 19 H 2.047969 3.096631 3.119938 3.798856 4.352306 16 17 18 19 16 H 0.000000 17 C 4.058740 0.000000 18 H 4.861405 1.111695 0.000000 19 H 4.706449 1.111528 1.814248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541784 -0.636015 0.317589 2 6 0 -0.647575 0.753462 0.137830 3 1 0 -1.610143 -2.518026 0.302681 4 6 0 -1.688371 -1.440125 0.171092 5 6 0 -1.895990 1.316426 -0.182499 6 6 0 -3.026492 0.513436 -0.319614 7 6 0 -2.920849 -0.871642 -0.143517 8 1 0 -1.981222 2.393103 -0.328333 9 1 0 -3.987696 0.959945 -0.566774 10 1 0 -3.800731 -1.503108 -0.255437 11 8 0 1.765298 1.122219 0.601058 12 8 0 2.064316 -0.418185 -1.464760 13 16 0 2.178546 -0.393827 -0.007653 14 6 0 0.746101 -1.290450 0.677468 15 1 0 0.861633 -1.317071 1.780446 16 1 0 0.776743 -2.342803 0.338531 17 6 0 0.512203 1.706218 0.244650 18 1 0 0.356036 2.446439 1.059237 19 1 0 0.668278 2.242638 -0.716282 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0911994 0.7522471 0.6295465 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5888435587 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002482 0.000965 -0.000043 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779048214554E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000269305 0.000074571 -0.000082555 2 6 -0.000222068 0.000220258 0.000250307 3 1 -0.000032885 -0.000041737 0.000002402 4 6 0.000118319 -0.000023123 0.000088697 5 6 0.000023473 0.000034171 -0.000081641 6 6 -0.000094647 -0.000167097 0.000017802 7 6 -0.000139974 0.000080566 -0.000109859 8 1 -0.000007855 -0.000010904 0.000002814 9 1 0.000000143 0.000033430 0.000001285 10 1 0.000012422 -0.000031390 0.000023153 11 8 0.000022794 -0.000450490 0.000262901 12 8 0.000126086 0.000004129 -0.000562484 13 16 0.000348115 0.000495501 0.000267707 14 6 -0.000424435 0.000216964 0.000381550 15 1 0.000043629 -0.000080019 0.000011138 16 1 0.000212386 -0.000167073 -0.000135341 17 6 0.000374154 -0.000096067 -0.000153293 18 1 -0.000034852 -0.000029173 -0.000048620 19 1 -0.000055500 -0.000062517 -0.000135964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562484 RMS 0.000190833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001477081 RMS 0.000309172 Search for a local minimum. Step number 40 out of a maximum of 96 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 28 32 34 36 35 38 37 39 40 DE= -5.21D-05 DEPred=-3.82D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 2.3343D-01 3.0914D-01 Trust test= 1.36D+00 RLast= 1.03D-01 DXMaxT set to 2.33D-01 ITU= 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 1 ITU= 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00048 0.01402 0.01699 0.01813 0.01965 Eigenvalues --- 0.01989 0.02092 0.02107 0.02135 0.02209 Eigenvalues --- 0.02709 0.05457 0.05723 0.06760 0.10163 Eigenvalues --- 0.11771 0.12595 0.14184 0.15983 0.16000 Eigenvalues --- 0.16001 0.16163 0.16894 0.18470 0.22001 Eigenvalues --- 0.22639 0.24451 0.25044 0.26147 0.27726 Eigenvalues --- 0.33696 0.34609 0.34801 0.34860 0.34943 Eigenvalues --- 0.35039 0.35077 0.35361 0.36016 0.37684 Eigenvalues --- 0.39463 0.40524 0.41558 0.42106 0.46950 Eigenvalues --- 0.47302 0.49123 0.95569 1.11320 1.18976 Eigenvalues --- 6.15998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 RFO step: Lambda=-9.75453873D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.70290 -0.70290 Iteration 1 RMS(Cart)= 0.10346581 RMS(Int)= 0.00586246 Iteration 2 RMS(Cart)= 0.01016614 RMS(Int)= 0.00005669 Iteration 3 RMS(Cart)= 0.00006638 RMS(Int)= 0.00003173 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65515 0.00007 -0.00076 -0.00301 -0.00376 2.65139 R2 2.66090 0.00006 0.00001 0.00294 0.00295 2.66385 R3 2.81337 -0.00003 0.00039 0.00243 0.00282 2.81620 R4 2.65779 0.00015 0.00024 0.00241 0.00265 2.66044 R5 2.84354 0.00045 0.00079 0.00182 0.00262 2.84616 R6 2.05738 0.00003 0.00008 0.00028 0.00036 2.05774 R7 2.63287 0.00007 -0.00012 -0.00194 -0.00206 2.63080 R8 2.63319 0.00014 0.00002 -0.00165 -0.00163 2.63156 R9 2.05951 -0.00001 -0.00013 -0.00013 -0.00025 2.05926 R10 2.64603 -0.00010 -0.00010 0.00134 0.00123 2.64726 R11 2.05657 0.00001 -0.00007 -0.00020 -0.00027 2.05630 R12 2.05752 0.00001 0.00004 0.00000 0.00004 2.05756 R13 3.18446 -0.00025 0.00051 0.00358 0.00410 3.18855 R14 2.69796 0.00041 -0.00023 -0.00162 -0.00185 2.69611 R15 2.76237 0.00055 0.00027 0.00142 0.00169 2.76406 R16 2.09633 -0.00001 -0.00018 0.00089 0.00071 2.09704 R17 2.09006 0.00021 0.00116 0.00323 0.00439 2.09445 R18 2.10080 -0.00004 -0.00028 -0.00019 -0.00046 2.10034 R19 2.10048 0.00010 0.00023 0.00001 0.00023 2.10072 A1 2.08302 0.00013 -0.00046 -0.00321 -0.00366 2.07935 A2 2.13030 0.00001 0.00202 0.01381 0.01580 2.14611 A3 2.06978 -0.00014 -0.00154 -0.01075 -0.01232 2.05746 A4 2.08497 -0.00025 0.00030 0.00186 0.00213 2.08710 A5 2.16402 0.00059 0.00090 0.00361 0.00445 2.16847 A6 2.03406 -0.00034 -0.00124 -0.00568 -0.00698 2.02709 A7 2.08783 0.00003 -0.00014 -0.00172 -0.00186 2.08597 A8 2.10692 0.00003 0.00046 0.00232 0.00279 2.10971 A9 2.08843 -0.00006 -0.00032 -0.00061 -0.00093 2.08750 A10 2.10819 0.00014 0.00007 0.00037 0.00045 2.10864 A11 2.08901 -0.00006 -0.00011 -0.00113 -0.00124 2.08777 A12 2.08598 -0.00008 0.00004 0.00077 0.00080 2.08678 A13 2.09031 0.00001 -0.00030 -0.00118 -0.00148 2.08883 A14 2.09726 -0.00004 0.00004 0.00153 0.00157 2.09884 A15 2.09561 0.00003 0.00025 -0.00034 -0.00009 2.09552 A16 2.09296 -0.00006 -0.00008 -0.00017 -0.00026 2.09270 A17 2.09606 -0.00001 -0.00014 0.00084 0.00070 2.09676 A18 2.09416 0.00007 0.00023 -0.00067 -0.00044 2.09373 A19 2.08641 0.00106 -0.00506 -0.02261 -0.02767 2.05874 A20 1.93467 -0.00025 -0.00340 -0.01467 -0.01807 1.91660 A21 1.91876 0.00013 -0.00115 -0.00669 -0.00789 1.91087 A22 1.94781 0.00020 -0.00181 -0.00820 -0.01005 1.93776 A23 1.85352 -0.00004 -0.00014 -0.00038 -0.00061 1.85291 A24 2.02107 0.00148 -0.00187 -0.01440 -0.01626 2.00481 A25 1.94480 -0.00072 0.00102 0.00611 0.00712 1.95191 A26 1.93095 -0.00011 -0.00091 -0.00332 -0.00419 1.92676 A27 1.78517 -0.00023 0.00029 -0.00281 -0.00252 1.78266 A28 1.86500 -0.00059 0.00187 0.01555 0.01742 1.88242 A29 1.90907 0.00013 -0.00024 -0.00032 -0.00057 1.90849 D1 0.00203 0.00008 0.00122 0.00375 0.00495 0.00699 D2 -3.12168 0.00008 0.00494 0.01840 0.02339 -3.09829 D3 -3.12535 0.00015 -0.00013 0.01607 0.01599 -3.10936 D4 0.03412 0.00015 0.00360 0.03072 0.03442 0.06854 D5 3.13433 0.00000 -0.00216 -0.00304 -0.00521 3.12911 D6 -0.00455 -0.00004 -0.00220 -0.00267 -0.00487 -0.00942 D7 -0.02097 -0.00007 -0.00082 -0.01472 -0.01546 -0.03644 D8 3.12333 -0.00010 -0.00087 -0.01436 -0.01512 3.10822 D9 1.54292 0.00001 0.01968 0.10074 0.12038 1.66330 D10 -2.68832 0.00017 0.01765 0.09096 0.10864 -2.57968 D11 -1.58457 0.00007 0.01834 0.11291 0.13122 -1.45335 D12 0.46737 0.00024 0.01631 0.10313 0.11948 0.58685 D13 0.00296 -0.00007 0.00058 -0.00200 -0.00140 0.00156 D14 -3.13555 -0.00003 0.00020 -0.00227 -0.00209 -3.13764 D15 3.12798 -0.00006 -0.00286 -0.01548 -0.01827 3.10971 D16 -0.01053 -0.00002 -0.00324 -0.01575 -0.01895 -0.02948 D17 -0.04196 0.00019 -0.02222 -0.17629 -0.19852 -0.24048 D18 -2.07232 0.00001 -0.02209 -0.16738 -0.18944 -2.26176 D19 2.08296 0.00041 -0.02184 -0.16886 -0.19067 1.89229 D20 3.11704 0.00019 -0.01860 -0.16210 -0.18075 2.93629 D21 1.08668 0.00001 -0.01847 -0.15319 -0.17167 0.91501 D22 -1.04123 0.00041 -0.01822 -0.15467 -0.17289 -1.21412 D23 0.00206 -0.00002 0.00137 -0.00025 0.00114 0.00320 D24 3.14048 0.00002 0.00122 0.00095 0.00218 -3.14053 D25 -3.13681 -0.00005 0.00132 0.00012 0.00148 -3.13533 D26 0.00160 -0.00002 0.00118 0.00132 0.00252 0.00413 D27 -0.00548 0.00001 -0.00143 -0.00093 -0.00236 -0.00784 D28 3.14056 0.00002 -0.00175 -0.00326 -0.00502 3.13554 D29 3.13304 -0.00003 -0.00104 -0.00066 -0.00168 3.13136 D30 -0.00410 -0.00002 -0.00136 -0.00299 -0.00434 -0.00844 D31 0.00295 0.00003 0.00045 0.00205 0.00250 0.00545 D32 -3.13547 0.00000 0.00060 0.00085 0.00146 -3.13401 D33 3.14010 0.00003 0.00077 0.00439 0.00515 -3.13793 D34 0.00168 -0.00001 0.00091 0.00319 0.00411 0.00579 D35 0.92995 0.00039 -0.00081 -0.06382 -0.06463 0.86531 D36 0.65567 0.00093 0.02047 0.18147 0.20187 0.85754 D37 2.77395 0.00070 0.02091 0.17917 0.20010 2.97405 D38 -1.50406 0.00052 0.02147 0.18351 0.20504 -1.29902 Item Value Threshold Converged? Maximum Force 0.001477 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.408678 0.001800 NO RMS Displacement 0.107625 0.001200 NO Predicted change in Energy=-9.939358D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457576 -0.499387 0.579504 2 6 0 -0.666758 0.797648 0.087054 3 1 0 -1.358839 -2.439366 0.910541 4 6 0 -1.517804 -1.427574 0.540770 5 6 0 -1.928889 1.150673 -0.427173 6 6 0 -2.972568 0.229057 -0.451343 7 6 0 -2.763368 -1.068688 0.032946 8 1 0 -2.090976 2.156741 -0.813215 9 1 0 -3.946059 0.513409 -0.845707 10 1 0 -3.574152 -1.795049 0.009701 11 8 0 1.574429 1.579231 0.777967 12 8 0 2.464964 -0.222622 -0.840603 13 16 0 2.294753 0.065888 0.583199 14 6 0 0.834279 -0.941446 1.176658 15 1 0 0.787363 -0.835558 2.280304 16 1 0 1.017364 -2.016227 0.977321 17 6 0 0.397176 1.861775 0.023132 18 1 0 0.053692 2.817454 0.474815 19 1 0 0.702771 2.041255 -1.030513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403055 0.000000 3 H 2.164574 3.411065 0.000000 4 C 1.409651 2.425232 1.088910 0.000000 5 C 2.429168 1.407847 3.873347 2.784468 0.000000 6 C 2.813976 2.435145 3.402842 2.417654 1.392561 7 C 2.437111 2.807474 2.149799 1.392162 2.415290 8 H 3.415066 2.164721 4.963019 3.874159 1.089712 9 H 3.902114 3.421206 4.300814 3.403844 2.156444 10 H 3.422932 3.896280 2.476746 2.155374 3.402209 11 O 2.913603 2.472074 4.977024 4.319612 3.729512 12 O 3.261064 3.421867 4.754148 4.384351 4.621991 13 S 2.809780 3.090660 4.442093 4.094853 4.476244 14 C 1.490268 2.542596 2.669148 2.484546 3.818944 15 H 2.134386 3.097123 3.009092 2.947924 4.318978 16 H 2.152791 3.398048 2.414508 2.638971 4.547776 17 C 2.572010 1.506124 4.729789 3.841213 2.473666 18 H 3.357646 2.179226 5.460702 4.527054 2.742694 19 H 3.223883 2.161279 5.300368 4.408249 2.843024 6 7 8 9 10 6 C 0.000000 7 C 1.400872 0.000000 8 H 2.150377 3.401689 0.000000 9 H 1.088147 2.161902 2.478493 0.000000 10 H 2.161358 1.088812 4.300423 2.489782 0.000000 11 O 4.899935 5.136440 4.037397 5.852186 6.203538 12 O 5.470127 5.367902 5.139913 6.453137 6.298131 13 S 5.370435 5.212929 5.055320 6.417927 6.183529 14 C 4.302622 3.777213 4.702709 5.390566 4.639471 15 H 4.767849 4.208641 5.177697 5.830689 5.009898 16 H 4.796034 4.010438 5.502859 5.861575 4.697577 17 C 3.774397 4.310076 2.641474 4.629975 5.398518 18 H 4.088499 4.820081 2.587502 4.801084 5.886660 19 H 4.138553 4.776695 2.804564 4.896946 5.838779 11 12 13 14 15 11 O 0.000000 12 O 2.580600 0.000000 13 S 1.687308 1.462676 0.000000 14 C 2.657177 2.691687 1.870802 0.000000 15 H 2.950881 3.595844 2.442335 1.109707 0.000000 16 H 3.643815 2.935542 2.474320 1.108336 1.773315 17 C 1.426721 3.060473 2.672019 3.062635 3.538740 18 H 1.984373 4.097147 3.550383 3.902721 4.140358 19 H 2.060062 2.875158 3.006751 3.712871 4.386881 16 17 18 19 16 H 0.000000 17 C 4.041536 0.000000 18 H 4.954357 1.111450 0.000000 19 H 4.538010 1.111652 1.813780 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568318 -0.660026 0.246568 2 6 0 -0.661346 0.732978 0.107112 3 1 0 -1.666479 -2.524997 0.210424 4 6 0 -1.733550 -1.442353 0.114986 5 6 0 -1.912783 1.323461 -0.152244 6 6 0 -3.059504 0.542217 -0.270213 7 6 0 -2.967304 -0.849426 -0.138792 8 1 0 -1.985153 2.404972 -0.264352 9 1 0 -4.023055 1.008711 -0.465193 10 1 0 -3.859829 -1.465234 -0.237228 11 8 0 1.713295 1.096859 0.690057 12 8 0 2.221500 -0.318410 -1.407141 13 16 0 2.220976 -0.381293 0.054182 14 6 0 0.709248 -1.359932 0.560982 15 1 0 0.778379 -1.530274 1.655356 16 1 0 0.739568 -2.362807 0.090099 17 6 0 0.514721 1.671642 0.171813 18 1 0 0.334711 2.511927 0.876680 19 1 0 0.740891 2.079427 -0.837310 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1436000 0.7326243 0.6128006 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 342.7325253478 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.013946 0.006570 0.000139 Ang= -1.77 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) = -0.771324751369E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002338564 -0.000119502 0.000366220 2 6 -0.000511548 0.001717827 -0.000996825 3 1 -0.000089058 0.000009368 0.000111565 4 6 0.000288560 -0.000362128 0.000290036 5 6 0.000262369 -0.000282257 0.000159346 6 6 -0.000154787 -0.000246450 0.000172523 7 6 -0.000378376 0.000202593 -0.000269686 8 1 -0.000095329 0.000009413 -0.000002215 9 1 0.000035901 0.000022138 -0.000115677 10 1 0.000034060 -0.000025034 0.000000968 11 8 0.001093476 -0.001078200 0.000591191 12 8 0.000402572 -0.000249804 0.000471945 13 16 -0.014624426 -0.008629374 0.004467683 14 6 0.008372617 0.006418089 -0.003088765 15 1 0.001365478 0.000533278 -0.001659956 16 1 0.001799117 0.002917210 -0.000680870 17 6 -0.000282055 -0.000680023 0.000282814 18 1 0.000083229 -0.000175618 0.000065489 19 1 0.000059635 0.000018473 -0.000165786 ------------------------------------------------------------------- Cartesian Forces: Max 0.014624426 RMS 0.002843313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056734935 RMS 0.011695803 Search for a local minimum. Step number 41 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 34 36 35 38 37 39 41 40 DE= 7.72D-04 DEPred=-9.94D-05 R=-7.77D+00 Trust test=-7.77D+00 RLast= 6.28D-01 DXMaxT set to 1.17D-01 ITU= -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 1 ITU= 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 -1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72622. Iteration 1 RMS(Cart)= 0.08126699 RMS(Int)= 0.00310356 Iteration 2 RMS(Cart)= 0.00506900 RMS(Int)= 0.00001526 Iteration 3 RMS(Cart)= 0.00001765 RMS(Int)= 0.00000621 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65139 -0.01364 0.00273 0.00000 0.00273 2.65412 R2 2.66385 -0.00148 -0.00214 0.00000 -0.00214 2.66171 R3 2.81620 0.00490 -0.00205 0.00000 -0.00205 2.81415 R4 2.66044 -0.00354 -0.00193 0.00000 -0.00193 2.65852 R5 2.84616 -0.01724 -0.00190 0.00000 -0.00190 2.84426 R6 2.05774 0.00002 -0.00026 0.00000 -0.00026 2.05748 R7 2.63080 0.00378 0.00150 0.00000 0.00150 2.63230 R8 2.63156 0.00198 0.00118 0.00000 0.00118 2.63274 R9 2.05926 0.00002 0.00018 0.00000 0.00018 2.05944 R10 2.64726 0.00510 -0.00090 0.00000 -0.00090 2.64637 R11 2.05630 0.00002 0.00020 0.00000 0.00020 2.05649 R12 2.05756 -0.00001 -0.00003 0.00000 -0.00003 2.05753 R13 3.18855 0.00132 -0.00297 0.00000 -0.00297 3.18558 R14 2.69611 -0.00593 0.00135 0.00000 0.00135 2.69746 R15 2.76406 -0.00036 -0.00123 0.00000 -0.00123 2.76283 R16 2.09704 -0.00166 -0.00051 0.00000 -0.00051 2.09653 R17 2.09445 -0.00241 -0.00319 0.00000 -0.00319 2.09126 R18 2.10034 -0.00015 0.00034 0.00000 0.00034 2.10067 R19 2.10072 0.00018 -0.00017 0.00000 -0.00017 2.10055 A1 2.07935 0.00083 0.00266 0.00000 0.00266 2.08202 A2 2.14611 -0.02268 -0.01148 0.00000 -0.01147 2.13464 A3 2.05746 0.02190 0.00895 0.00000 0.00895 2.06641 A4 2.08710 0.01138 -0.00155 0.00000 -0.00154 2.08555 A5 2.16847 -0.04815 -0.00323 0.00000 -0.00322 2.16525 A6 2.02709 0.03672 0.00507 0.00000 0.00508 2.03217 A7 2.08597 0.00277 0.00135 0.00000 0.00135 2.08732 A8 2.10971 -0.00542 -0.00203 0.00000 -0.00203 2.10768 A9 2.08750 0.00265 0.00068 0.00000 0.00068 2.08818 A10 2.10864 -0.00864 -0.00032 0.00000 -0.00033 2.10831 A11 2.08777 0.00441 0.00090 0.00000 0.00090 2.08868 A12 2.08678 0.00423 -0.00058 0.00000 -0.00058 2.08620 A13 2.08883 0.00013 0.00107 0.00000 0.00107 2.08990 A14 2.09884 -0.00012 -0.00114 0.00000 -0.00114 2.09770 A15 2.09552 -0.00001 0.00006 0.00000 0.00006 2.09558 A16 2.09270 0.00172 0.00019 0.00000 0.00019 2.09289 A17 2.09676 -0.00090 -0.00051 0.00000 -0.00051 2.09625 A18 2.09373 -0.00082 0.00032 0.00000 0.00032 2.09404 A19 2.05874 -0.02774 0.02009 0.00000 0.02009 2.07883 A20 1.91660 0.00136 0.01312 0.00000 0.01312 1.92972 A21 1.91087 0.00207 0.00573 0.00000 0.00574 1.91661 A22 1.93776 0.00293 0.00730 0.00000 0.00731 1.94506 A23 1.85291 0.00008 0.00045 0.00000 0.00046 1.85337 A24 2.00481 -0.05673 0.01181 0.00000 0.01181 2.01662 A25 1.95191 0.01992 -0.00517 0.00000 -0.00516 1.94675 A26 1.92676 0.00625 0.00305 0.00000 0.00304 1.92980 A27 1.78266 0.01373 0.00183 0.00000 0.00183 1.78449 A28 1.88242 0.02193 -0.01265 0.00000 -0.01265 1.86977 A29 1.90849 -0.00342 0.00042 0.00000 0.00042 1.90891 D1 0.00699 -0.00159 -0.00360 0.00000 -0.00359 0.00339 D2 -3.09829 -0.00074 -0.01698 0.00000 -0.01699 -3.11528 D3 -3.10936 -0.00433 -0.01161 0.00000 -0.01162 -3.12099 D4 0.06854 -0.00348 -0.02500 0.00000 -0.02502 0.04352 D5 3.12911 -0.00008 0.00379 0.00000 0.00379 3.13290 D6 -0.00942 0.00051 0.00354 0.00000 0.00354 -0.00588 D7 -0.03644 0.00189 0.01123 0.00000 0.01121 -0.02522 D8 3.10822 0.00248 0.01098 0.00000 0.01096 3.11917 D9 1.66330 0.00016 -0.08742 0.00000 -0.08741 1.57589 D10 -2.57968 0.00326 -0.07890 0.00000 -0.07890 -2.65858 D11 -1.45335 -0.00227 -0.09530 0.00000 -0.09529 -1.54864 D12 0.58685 0.00083 -0.08677 0.00000 -0.08678 0.50007 D13 0.00156 0.00172 0.00102 0.00000 0.00102 0.00258 D14 -3.13764 0.00119 0.00151 0.00000 0.00152 -3.13612 D15 3.10971 -0.00076 0.01327 0.00000 0.01325 3.12297 D16 -0.02948 -0.00129 0.01376 0.00000 0.01375 -0.01573 D17 -0.24048 -0.00433 0.14417 0.00000 0.14417 -0.09631 D18 -2.26176 0.00183 0.13758 0.00000 0.13757 -2.12419 D19 1.89229 -0.01192 0.13847 0.00000 0.13846 2.03075 D20 2.93629 -0.00310 0.13126 0.00000 0.13127 3.06756 D21 0.91501 0.00306 0.12467 0.00000 0.12467 1.03968 D22 -1.21412 -0.01069 0.12556 0.00000 0.12556 -1.08856 D23 0.00320 0.00056 -0.00082 0.00000 -0.00083 0.00237 D24 -3.14053 -0.00016 -0.00158 0.00000 -0.00158 3.14107 D25 -3.13533 0.00115 -0.00108 0.00000 -0.00109 -3.13641 D26 0.00413 0.00043 -0.00183 0.00000 -0.00184 0.00229 D27 -0.00784 -0.00065 0.00172 0.00000 0.00172 -0.00612 D28 3.13554 -0.00047 0.00364 0.00000 0.00365 3.13919 D29 3.13136 -0.00012 0.00122 0.00000 0.00122 3.13257 D30 -0.00844 0.00006 0.00315 0.00000 0.00315 -0.00530 D31 0.00545 -0.00048 -0.00181 0.00000 -0.00181 0.00364 D32 -3.13401 0.00024 -0.00106 0.00000 -0.00106 -3.13507 D33 -3.13793 -0.00066 -0.00374 0.00000 -0.00374 3.14151 D34 0.00579 0.00006 -0.00299 0.00000 -0.00299 0.00280 D35 0.86531 0.00069 0.04694 0.00000 0.04694 0.91225 D36 0.85754 -0.02005 -0.14660 0.00000 -0.14659 0.71095 D37 2.97405 -0.01667 -0.14532 0.00000 -0.14532 2.82873 D38 -1.29902 -0.00570 -0.14891 0.00000 -0.14892 -1.44793 Item Value Threshold Converged? Maximum Force 0.056735 0.000450 NO RMS Force 0.011696 0.000300 NO Maximum Displacement 0.300547 0.001800 NO RMS Displacement 0.079046 0.001200 NO Predicted change in Energy=-5.725438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.455063 -0.490718 0.594196 2 6 0 -0.663681 0.805509 0.095304 3 1 0 -1.347378 -2.435466 0.919468 4 6 0 -1.506199 -1.426808 0.541573 5 6 0 -1.917655 1.146817 -0.443415 6 6 0 -2.953540 0.216111 -0.484611 7 6 0 -2.744991 -1.077812 0.008731 8 1 0 -2.081140 2.150222 -0.836018 9 1 0 -3.920325 0.491445 -0.901510 10 1 0 -3.549976 -1.810064 -0.027125 11 8 0 1.625521 1.544121 0.703392 12 8 0 2.344122 -0.339548 -0.923289 13 16 0 2.261393 -0.003405 0.497163 14 6 0 0.838139 -0.911342 1.201130 15 1 0 0.822123 -0.716252 2.293159 16 1 0 1.005007 -1.999095 1.084417 17 6 0 0.391728 1.878239 0.068031 18 1 0 0.071818 2.780023 0.633857 19 1 0 0.629899 2.165239 -0.979096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404499 0.000000 3 H 2.164272 3.413298 0.000000 4 C 1.408517 2.427392 1.088770 0.000000 5 C 2.428443 1.406826 3.874973 2.786224 0.000000 6 C 2.811729 2.434573 3.403241 2.418063 1.393187 7 C 2.435409 2.808246 2.150811 1.392955 2.416174 8 H 3.415289 2.164441 4.964743 3.876010 1.089810 9 H 3.899977 3.420235 4.301491 3.404436 2.156398 10 H 3.421286 3.897039 2.477620 2.155765 3.403075 11 O 2.912271 2.481081 4.972115 4.319754 3.745278 12 O 3.187640 3.375732 4.627721 4.260625 4.538975 13 S 2.761526 3.061354 4.372242 4.027754 4.435329 14 C 1.489183 2.534934 2.679323 2.489305 3.812472 15 H 2.137415 3.058420 3.090219 2.999004 4.297237 16 H 2.155765 3.410083 2.398196 2.632176 4.557739 17 C 2.570187 1.505118 4.728370 3.840534 2.475844 18 H 3.313144 2.174788 5.412672 4.494005 2.790318 19 H 3.272078 2.162533 5.355432 4.447263 2.795382 6 7 8 9 10 6 C 0.000000 7 C 1.400398 0.000000 8 H 2.150664 3.402132 0.000000 9 H 1.088250 2.161601 2.477586 0.000000 10 H 2.161114 1.088797 4.300657 2.489710 0.000000 11 O 4.913528 5.143779 4.059123 5.868582 6.210473 12 O 5.344756 5.226161 5.078337 6.319361 6.140514 13 S 5.311082 5.143617 5.027233 6.357264 6.108265 14 C 4.299965 3.779993 4.695246 5.388125 4.644552 15 H 4.779219 4.251310 5.141727 5.844250 5.069061 16 H 4.799904 4.008534 5.516267 5.865628 4.692454 17 C 3.776096 4.310540 2.646952 4.632171 5.399042 18 H 4.120365 4.817477 2.681867 4.850995 5.884147 19 H 4.109093 4.783624 2.714853 4.848932 5.846420 11 12 13 14 15 11 O 0.000000 12 O 2.590499 0.000000 13 S 1.685734 1.462026 0.000000 14 C 2.626216 2.666100 1.829091 0.000000 15 H 2.877863 3.578257 2.409409 1.109434 0.000000 16 H 3.617264 2.928858 2.430258 1.106649 1.772057 17 C 1.427432 3.116590 2.687078 3.043839 3.444970 18 H 1.986526 4.161706 3.544065 3.812509 3.942104 19 H 2.051296 3.035726 3.089358 3.776519 4.364355 16 17 18 19 16 H 0.000000 17 C 4.054980 0.000000 18 H 4.890175 1.111628 0.000000 19 H 4.662667 1.111562 1.814120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547245 -0.641879 0.298642 2 6 0 -0.651283 0.748543 0.129766 3 1 0 -1.621476 -2.520620 0.277769 4 6 0 -1.698040 -1.441399 0.155951 5 6 0 -1.901392 1.317702 -0.174287 6 6 0 -3.035472 0.519345 -0.306423 7 6 0 -2.931733 -0.867539 -0.142395 8 1 0 -1.984471 2.395706 -0.310997 9 1 0 -3.998036 0.970321 -0.539617 10 1 0 -3.814384 -1.495753 -0.250816 11 8 0 1.751635 1.115624 0.626756 12 8 0 2.105395 -0.390481 -1.451029 13 16 0 2.187526 -0.390926 0.008688 14 6 0 0.738760 -1.307330 0.646537 15 1 0 0.841826 -1.373242 1.749205 16 1 0 0.770476 -2.347800 0.270918 17 6 0 0.512113 1.698684 0.225271 18 1 0 0.347733 2.467505 1.011153 19 1 0 0.687420 2.200787 -0.750808 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1052279 0.7476449 0.6254804 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4164894549 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003739 0.001722 -0.000197 Ang= -0.47 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010181 -0.004840 -0.000338 Ang= 1.29 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) = -0.779393511293E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103781 -0.000033067 -0.000029241 2 6 -0.000291533 0.000611501 -0.000036054 3 1 -0.000051474 -0.000028741 0.000033495 4 6 0.000178262 -0.000101976 0.000149484 5 6 0.000094010 -0.000049304 -0.000013565 6 6 -0.000100345 -0.000193041 0.000062306 7 6 -0.000209686 0.000114376 -0.000157006 8 1 -0.000023713 -0.000002260 0.000001387 9 1 0.000006780 0.000031603 -0.000032202 10 1 0.000017821 -0.000030536 0.000017593 11 8 0.000091646 -0.000382379 0.000312202 12 8 0.000131678 -0.000078171 -0.000482772 13 16 -0.001646132 -0.000665092 0.001108492 14 6 0.000801646 0.000916273 -0.000314820 15 1 0.000236496 0.000007876 -0.000226871 16 1 0.000391482 0.000272898 -0.000210067 17 6 0.000300883 -0.000254833 -0.000020850 18 1 0.000010028 -0.000078443 -0.000020208 19 1 -0.000041630 -0.000056687 -0.000141304 ------------------------------------------------------------------- Cartesian Forces: Max 0.001646132 RMS 0.000368215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006323538 RMS 0.001359596 Search for a local minimum. Step number 42 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 36 35 38 37 39 41 40 42 ITU= 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 1 ITU= 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 0 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.01307 0.01680 0.01813 0.01963 Eigenvalues --- 0.01987 0.02092 0.02107 0.02134 0.02184 Eigenvalues --- 0.02602 0.05394 0.05672 0.06823 0.10152 Eigenvalues --- 0.11738 0.12389 0.14157 0.15905 0.15996 Eigenvalues --- 0.16000 0.16014 0.17078 0.18393 0.22001 Eigenvalues --- 0.22629 0.24624 0.25028 0.25976 0.28053 Eigenvalues --- 0.32658 0.34057 0.34795 0.34856 0.34883 Eigenvalues --- 0.34956 0.35065 0.35282 0.35840 0.37356 Eigenvalues --- 0.39154 0.40224 0.41243 0.41818 0.47025 Eigenvalues --- 0.47304 0.48920 0.94211 1.08353 1.10782 Eigenvalues --- 9.33662 RFO step: Lambda=-4.31626509D-05 EMin= 9.18320567D-04 Quartic linear search produced a step of 0.01653. Iteration 1 RMS(Cart)= 0.02300993 RMS(Int)= 0.00029272 Iteration 2 RMS(Cart)= 0.00043508 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65412 -0.00164 -0.00002 -0.00036 -0.00038 2.65374 R2 2.66171 -0.00014 0.00001 0.00058 0.00060 2.66231 R3 2.81415 0.00060 0.00001 0.00102 0.00103 2.81518 R4 2.65852 -0.00038 0.00001 0.00053 0.00054 2.65906 R5 2.84426 -0.00190 0.00001 0.00094 0.00095 2.84521 R6 2.05748 0.00003 0.00000 0.00018 0.00018 2.05766 R7 2.63230 0.00059 -0.00001 -0.00004 -0.00005 2.63226 R8 2.63274 0.00039 -0.00001 0.00015 0.00014 2.63288 R9 2.05944 0.00000 0.00000 -0.00013 -0.00013 2.05931 R10 2.64637 0.00056 0.00001 0.00007 0.00007 2.64644 R11 2.05649 0.00001 0.00000 -0.00005 -0.00005 2.05645 R12 2.05753 0.00001 0.00000 0.00005 0.00005 2.05758 R13 3.18558 0.00003 0.00002 -0.00067 -0.00065 3.18493 R14 2.69746 -0.00055 -0.00001 -0.00017 -0.00018 2.69728 R15 2.76283 0.00049 0.00001 0.00094 0.00095 2.76377 R16 2.09653 -0.00023 0.00000 -0.00022 -0.00022 2.09631 R17 2.09126 -0.00019 0.00002 0.00174 0.00176 2.09302 R18 2.10067 -0.00008 0.00000 -0.00039 -0.00039 2.10028 R19 2.10055 0.00011 0.00000 0.00038 0.00038 2.10093 A1 2.08202 0.00024 -0.00002 -0.00055 -0.00056 2.08145 A2 2.13464 -0.00295 0.00007 0.00273 0.00280 2.13744 A3 2.06641 0.00272 -0.00006 -0.00219 -0.00225 2.06416 A4 2.08555 0.00123 0.00001 0.00035 0.00036 2.08592 A5 2.16525 -0.00578 0.00002 -0.00099 -0.00097 2.16428 A6 2.03217 0.00454 -0.00003 0.00058 0.00055 2.03271 A7 2.08732 0.00040 -0.00001 0.00011 0.00010 2.08742 A8 2.10768 -0.00070 0.00001 0.00039 0.00040 2.10808 A9 2.08818 0.00030 0.00000 -0.00050 -0.00050 2.08768 A10 2.10831 -0.00099 0.00000 -0.00003 -0.00003 2.10828 A11 2.08868 0.00052 -0.00001 -0.00005 -0.00006 2.08862 A12 2.08620 0.00047 0.00000 0.00008 0.00009 2.08628 A13 2.08990 0.00004 -0.00001 -0.00016 -0.00017 2.08973 A14 2.09770 -0.00006 0.00001 -0.00006 -0.00005 2.09764 A15 2.09558 0.00002 0.00000 0.00023 0.00023 2.09581 A16 2.09289 0.00017 0.00000 -0.00001 -0.00001 2.09288 A17 2.09625 -0.00012 0.00000 -0.00026 -0.00026 2.09599 A18 2.09404 -0.00004 0.00000 0.00027 0.00027 2.09431 A19 2.07883 -0.00309 -0.00013 -0.00583 -0.00595 2.07288 A20 1.92972 0.00002 -0.00008 -0.00471 -0.00479 1.92493 A21 1.91661 0.00040 -0.00004 0.00034 0.00030 1.91691 A22 1.94506 0.00054 -0.00005 -0.00128 -0.00133 1.94373 A23 1.85337 -0.00003 0.00000 0.00039 0.00039 1.85376 A24 2.01662 -0.00632 -0.00007 -0.00397 -0.00404 2.01257 A25 1.94675 0.00202 0.00003 0.00205 0.00209 1.94884 A26 1.92980 0.00077 -0.00002 -0.00215 -0.00217 1.92763 A27 1.78449 0.00137 -0.00001 0.00068 0.00067 1.78516 A28 1.86977 0.00269 0.00008 0.00359 0.00367 1.87344 A29 1.90891 -0.00033 0.00000 0.00019 0.00019 1.90910 D1 0.00339 -0.00024 0.00002 -0.00061 -0.00059 0.00281 D2 -3.11528 -0.00004 0.00011 0.00258 0.00268 -3.11260 D3 -3.12099 -0.00065 0.00007 -0.00023 -0.00015 -3.12114 D4 0.04352 -0.00044 0.00016 0.00296 0.00312 0.04664 D5 3.13290 -0.00001 -0.00002 -0.00085 -0.00087 3.13203 D6 -0.00588 0.00009 -0.00002 0.00016 0.00014 -0.00575 D7 -0.02522 0.00032 -0.00007 -0.00117 -0.00124 -0.02646 D8 3.11917 0.00042 -0.00007 -0.00016 -0.00023 3.11894 D9 1.57589 0.00005 0.00055 0.03247 0.03302 1.60891 D10 -2.65858 0.00060 0.00049 0.03238 0.03288 -2.62571 D11 -1.54864 -0.00033 0.00059 0.03284 0.03343 -1.51521 D12 0.50007 0.00022 0.00054 0.03275 0.03329 0.53337 D13 0.00258 0.00025 -0.00001 0.00082 0.00082 0.00339 D14 -3.13612 0.00016 -0.00001 0.00028 0.00027 -3.13585 D15 3.12297 -0.00007 -0.00008 -0.00215 -0.00223 3.12074 D16 -0.01573 -0.00016 -0.00009 -0.00269 -0.00278 -0.01851 D17 -0.09631 -0.00093 -0.00090 -0.03835 -0.03925 -0.13556 D18 -2.12419 0.00009 -0.00086 -0.03805 -0.03891 -2.16309 D19 2.03075 -0.00141 -0.00086 -0.03821 -0.03907 1.99169 D20 3.06756 -0.00070 -0.00082 -0.03525 -0.03607 3.03149 D21 1.03968 0.00033 -0.00078 -0.03495 -0.03573 1.00396 D22 -1.08856 -0.00118 -0.00078 -0.03511 -0.03589 -1.12445 D23 0.00237 0.00007 0.00001 0.00010 0.00010 0.00248 D24 3.14107 -0.00003 0.00001 0.00034 0.00035 3.14143 D25 -3.13641 0.00017 0.00001 0.00110 0.00111 -3.13530 D26 0.00229 0.00007 0.00001 0.00135 0.00136 0.00365 D27 -0.00612 -0.00009 -0.00001 -0.00057 -0.00058 -0.00670 D28 3.13919 -0.00007 -0.00002 -0.00150 -0.00153 3.13766 D29 3.13257 0.00000 -0.00001 -0.00003 -0.00004 3.13254 D30 -0.00530 0.00002 -0.00002 -0.00096 -0.00098 -0.00628 D31 0.00364 -0.00007 0.00001 0.00011 0.00012 0.00375 D32 -3.13507 0.00003 0.00001 -0.00014 -0.00013 -3.13520 D33 3.14151 -0.00009 0.00002 0.00104 0.00106 -3.14061 D34 0.00280 0.00001 0.00002 0.00080 0.00082 0.00362 D35 0.91225 0.00028 -0.00029 -0.00882 -0.00911 0.90314 D36 0.71095 -0.00174 0.00091 0.03976 0.04067 0.75162 D37 2.82873 -0.00175 0.00091 0.04060 0.04151 2.87024 D38 -1.44793 -0.00049 0.00093 0.04249 0.04343 -1.40451 Item Value Threshold Converged? Maximum Force 0.006324 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.082919 0.001800 NO RMS Displacement 0.023182 0.001200 NO Predicted change in Energy=-2.255068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456312 -0.491217 0.590916 2 6 0 -0.665562 0.804858 0.092454 3 1 0 -1.350855 -2.434692 0.920462 4 6 0 -1.509727 -1.425508 0.543718 5 6 0 -1.921606 1.147985 -0.441012 6 6 0 -2.959417 0.219079 -0.476476 7 6 0 -2.750532 -1.074885 0.016726 8 1 0 -2.085115 2.151385 -0.833429 9 1 0 -3.927982 0.496213 -0.887949 10 1 0 -3.556778 -1.806004 -0.014357 11 8 0 1.610691 1.550665 0.728270 12 8 0 2.378296 -0.307272 -0.898984 13 16 0 2.264842 0.010891 0.524000 14 6 0 0.838054 -0.917161 1.192982 15 1 0 0.814505 -0.754278 2.290026 16 1 0 1.014894 -2.000461 1.044920 17 6 0 0.393462 1.874483 0.056862 18 1 0 0.066596 2.793287 0.589978 19 1 0 0.652350 2.129846 -0.993749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404301 0.000000 3 H 2.164695 3.413196 0.000000 4 C 1.408833 2.427094 1.088865 0.000000 5 C 2.428775 1.407114 3.874912 2.786074 0.000000 6 C 2.812363 2.434870 3.403147 2.418070 1.393261 7 C 2.435941 2.808250 2.150560 1.392930 2.416153 8 H 3.415421 2.164607 4.964611 3.875792 1.089741 9 H 3.900584 3.420503 4.301411 3.404503 2.156410 10 H 3.421682 3.897068 2.476939 2.155607 3.403215 11 O 2.908719 2.478269 4.968980 4.316095 3.742525 12 O 3.207591 3.388931 4.662925 4.295179 4.562528 13 S 2.767900 3.066575 4.383072 4.038688 4.444162 14 C 1.489730 2.537198 2.677404 2.488381 3.814511 15 H 2.138025 3.074219 3.064029 2.983655 4.308535 16 H 2.156011 3.406015 2.408488 2.637325 4.554529 17 C 2.569799 1.505621 4.728365 3.840456 2.476937 18 H 3.325868 2.176565 5.426799 4.503906 2.779012 19 H 3.257340 2.161555 5.339666 4.436093 2.809772 6 7 8 9 10 6 C 0.000000 7 C 1.400437 0.000000 8 H 2.150727 3.402111 0.000000 9 H 1.088224 2.161753 2.477645 0.000000 10 H 2.161332 1.088822 4.300883 2.490213 0.000000 11 O 4.910236 5.140046 4.056938 5.865231 6.206565 12 O 5.380217 5.266178 5.096207 6.357268 6.184970 13 S 5.323268 5.156570 5.034526 6.370260 6.122270 14 C 4.301037 3.779737 4.697577 5.389156 4.643518 15 H 4.779482 4.240303 5.158162 5.844180 5.052169 16 H 4.799599 4.011522 5.511449 5.865270 4.696814 17 C 3.777117 4.311042 2.648138 4.633268 5.399579 18 H 4.113469 4.819500 2.658568 4.839161 5.886216 19 H 4.118673 4.782360 2.742240 4.864092 5.845244 11 12 13 14 15 11 O 0.000000 12 O 2.586329 0.000000 13 S 1.685391 1.462526 0.000000 14 C 2.627373 2.668451 1.828808 0.000000 15 H 2.895818 3.579810 2.409940 1.109320 0.000000 16 H 3.614656 2.916250 2.424719 1.107580 1.772968 17 C 1.427338 3.100526 2.682025 3.046590 3.474865 18 H 1.986822 4.144204 3.546599 3.837471 4.004341 19 H 2.054073 2.987877 3.064908 3.755067 4.373516 16 17 18 19 16 H 0.000000 17 C 4.046928 0.000000 18 H 4.907775 1.111421 0.000000 19 H 4.620286 1.111762 1.814236 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551298 -0.645460 0.284355 2 6 0 -0.654586 0.745740 0.123252 3 1 0 -1.629570 -2.522341 0.260928 4 6 0 -1.704948 -1.442183 0.146020 5 6 0 -1.906011 1.318663 -0.169430 6 6 0 -3.042544 0.522925 -0.296983 7 6 0 -2.939852 -0.864941 -0.140439 8 1 0 -1.988059 2.397405 -0.300277 9 1 0 -4.006117 0.976867 -0.519908 10 1 0 -3.824199 -1.491444 -0.245116 11 8 0 1.740388 1.108808 0.646795 12 8 0 2.139135 -0.366522 -1.439710 13 16 0 2.192215 -0.389729 0.021668 14 6 0 0.734736 -1.318338 0.619984 15 1 0 0.829426 -1.421655 1.720416 16 1 0 0.771883 -2.345998 0.208564 17 6 0 0.512660 1.692618 0.211890 18 1 0 0.343058 2.482538 0.975118 19 1 0 0.703008 2.167861 -0.774987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1172281 0.7442389 0.6225704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3094096399 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003088 0.001341 -0.000215 Ang= -0.39 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) = -0.779670310120E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000262617 -0.000217936 0.000076715 2 6 -0.000308485 0.000800359 -0.000109401 3 1 -0.000039009 0.000042951 0.000076733 4 6 0.000262643 -0.000086964 0.000104179 5 6 0.000225880 -0.000199314 0.000159147 6 6 0.000019123 -0.000097900 0.000116041 7 6 -0.000157741 0.000124769 -0.000120567 8 1 -0.000014306 0.000011053 0.000003178 9 1 0.000012041 0.000006985 -0.000069173 10 1 0.000013859 -0.000001005 -0.000001562 11 8 -0.000102240 0.000233262 0.000343808 12 8 -0.000069643 -0.000232356 -0.000251841 13 16 -0.001471903 -0.000677119 0.001103292 14 6 0.001011655 0.000390207 -0.000888051 15 1 0.000218834 0.000133137 -0.000301328 16 1 -0.000011940 0.000382604 -0.000006595 17 6 0.000062990 -0.000489340 -0.000208003 18 1 0.000069063 -0.000149611 0.000041748 19 1 0.000016561 0.000026220 -0.000068320 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471903 RMS 0.000372352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005743305 RMS 0.001253325 Search for a local minimum. Step number 43 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 32 36 35 38 37 39 41 40 42 43 DE= -2.77D-05 DEPred=-2.26D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.9629D-01 4.0642D-01 Trust test= 1.23D+00 RLast= 1.35D-01 DXMaxT set to 1.96D-01 ITU= 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 -1 ITU= 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 1 ITU= 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.01152 0.01639 0.01808 0.01959 Eigenvalues --- 0.02002 0.02089 0.02106 0.02130 0.02152 Eigenvalues --- 0.02416 0.05328 0.05656 0.07044 0.10044 Eigenvalues --- 0.11740 0.12344 0.14107 0.15851 0.15996 Eigenvalues --- 0.16001 0.16008 0.17221 0.18410 0.22001 Eigenvalues --- 0.22619 0.24090 0.25069 0.26155 0.27517 Eigenvalues --- 0.32872 0.34007 0.34795 0.34854 0.34860 Eigenvalues --- 0.34953 0.35061 0.35217 0.35807 0.37155 Eigenvalues --- 0.39145 0.40218 0.41188 0.43092 0.47007 Eigenvalues --- 0.47357 0.48708 0.94814 1.03479 1.10435 Eigenvalues --- 5.65657 RFO step: Lambda=-2.88092563D-05 EMin= 1.06940701D-03 Quartic linear search produced a step of 0.43142. Iteration 1 RMS(Cart)= 0.01355519 RMS(Int)= 0.00009652 Iteration 2 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65374 -0.00128 -0.00016 0.00060 0.00044 2.65418 R2 2.66231 -0.00027 0.00026 -0.00014 0.00012 2.66242 R3 2.81518 0.00032 0.00045 0.00003 0.00047 2.81566 R4 2.65906 -0.00063 0.00023 -0.00069 -0.00046 2.65860 R5 2.84521 -0.00199 0.00041 -0.00052 -0.00011 2.84510 R6 2.05766 -0.00002 0.00008 -0.00006 0.00002 2.05768 R7 2.63226 0.00047 -0.00002 0.00018 0.00016 2.63242 R8 2.63288 0.00020 0.00006 -0.00006 0.00000 2.63288 R9 2.05931 0.00001 -0.00006 0.00002 -0.00003 2.05928 R10 2.64644 0.00043 0.00003 -0.00016 -0.00013 2.64631 R11 2.05645 0.00002 -0.00002 0.00006 0.00004 2.05649 R12 2.05758 -0.00001 0.00002 -0.00002 0.00000 2.05758 R13 3.18493 0.00013 -0.00028 0.00085 0.00057 3.18550 R14 2.69728 -0.00069 -0.00008 -0.00032 -0.00040 2.69688 R15 2.76377 0.00029 0.00041 0.00067 0.00107 2.76485 R16 2.09631 -0.00028 -0.00009 0.00015 0.00006 2.09637 R17 2.09302 -0.00038 0.00076 -0.00042 0.00034 2.09336 R18 2.10028 -0.00012 -0.00017 -0.00043 -0.00060 2.09968 R19 2.10093 0.00007 0.00016 0.00022 0.00039 2.10131 A1 2.08145 0.00016 -0.00024 0.00016 -0.00009 2.08137 A2 2.13744 -0.00229 0.00121 0.00093 0.00214 2.13958 A3 2.06416 0.00214 -0.00097 -0.00109 -0.00206 2.06210 A4 2.08592 0.00110 0.00016 -0.00022 -0.00006 2.08585 A5 2.16428 -0.00503 -0.00042 -0.00148 -0.00190 2.16238 A6 2.03271 0.00392 0.00024 0.00167 0.00191 2.03462 A7 2.08742 0.00032 0.00004 0.00007 0.00011 2.08753 A8 2.10808 -0.00061 0.00017 -0.00017 0.00000 2.10808 A9 2.08768 0.00030 -0.00022 0.00011 -0.00011 2.08757 A10 2.10828 -0.00083 -0.00001 0.00018 0.00017 2.10845 A11 2.08862 0.00043 -0.00003 -0.00022 -0.00024 2.08837 A12 2.08628 0.00041 0.00004 0.00004 0.00008 2.08636 A13 2.08973 0.00005 -0.00007 0.00013 0.00006 2.08979 A14 2.09764 -0.00005 -0.00002 -0.00009 -0.00011 2.09753 A15 2.09581 0.00000 0.00010 -0.00004 0.00006 2.09586 A16 2.09288 0.00014 0.00000 -0.00007 -0.00007 2.09281 A17 2.09599 -0.00008 -0.00011 0.00008 -0.00003 2.09597 A18 2.09431 -0.00006 0.00011 -0.00002 0.00010 2.09441 A19 2.07288 -0.00270 -0.00257 -0.00107 -0.00363 2.06924 A20 1.92493 0.00034 -0.00207 -0.00014 -0.00221 1.92272 A21 1.91691 0.00030 0.00013 -0.00124 -0.00111 1.91580 A22 1.94373 0.00005 -0.00057 -0.00159 -0.00216 1.94157 A23 1.85376 0.00004 0.00017 -0.00044 -0.00027 1.85349 A24 2.01257 -0.00574 -0.00174 -0.00058 -0.00232 2.01025 A25 1.94884 0.00211 0.00090 -0.00024 0.00066 1.94949 A26 1.92763 0.00054 -0.00093 0.00028 -0.00065 1.92698 A27 1.78516 0.00086 0.00029 -0.00093 -0.00064 1.78451 A28 1.87344 0.00270 0.00158 0.00098 0.00256 1.87600 A29 1.90910 -0.00031 0.00008 0.00050 0.00059 1.90969 D1 0.00281 -0.00039 -0.00025 -0.00142 -0.00167 0.00113 D2 -3.11260 -0.00022 0.00116 -0.00012 0.00104 -3.11156 D3 -3.12114 -0.00089 -0.00007 -0.00119 -0.00126 -3.12240 D4 0.04664 -0.00071 0.00135 0.00011 0.00145 0.04809 D5 3.13203 0.00003 -0.00038 0.00286 0.00248 3.13451 D6 -0.00575 0.00018 0.00006 0.00190 0.00195 -0.00379 D7 -0.02646 0.00046 -0.00054 0.00266 0.00212 -0.02434 D8 3.11894 0.00061 -0.00010 0.00170 0.00160 3.12054 D9 1.60891 0.00002 0.01424 0.00582 0.02007 1.62897 D10 -2.62571 0.00029 0.01418 0.00354 0.01773 -2.60798 D11 -1.51521 -0.00046 0.01442 0.00604 0.02046 -1.49475 D12 0.53337 -0.00018 0.01436 0.00376 0.01812 0.55149 D13 0.00339 0.00035 0.00035 0.00002 0.00037 0.00376 D14 -3.13585 0.00020 0.00012 0.00053 0.00064 -3.13520 D15 3.12074 0.00006 -0.00096 -0.00123 -0.00220 3.11853 D16 -0.01851 -0.00009 -0.00120 -0.00072 -0.00192 -0.02043 D17 -0.13556 -0.00135 -0.01693 -0.00690 -0.02383 -0.15939 D18 -2.16309 -0.00011 -0.01679 -0.00512 -0.02191 -2.18500 D19 1.99169 -0.00154 -0.01685 -0.00580 -0.02265 1.96904 D20 3.03149 -0.00114 -0.01556 -0.00561 -0.02117 3.01032 D21 1.00396 0.00010 -0.01541 -0.00383 -0.01925 0.98471 D22 -1.12445 -0.00134 -0.01548 -0.00451 -0.01999 -1.14444 D23 0.00248 0.00009 0.00004 -0.00095 -0.00090 0.00157 D24 3.14143 -0.00006 0.00015 -0.00078 -0.00063 3.14079 D25 -3.13530 0.00024 0.00048 -0.00190 -0.00142 -3.13673 D26 0.00365 0.00008 0.00059 -0.00174 -0.00116 0.00249 D27 -0.00670 -0.00008 -0.00025 0.00095 0.00070 -0.00601 D28 3.13766 -0.00008 -0.00066 0.00175 0.00110 3.13876 D29 3.13254 0.00006 -0.00002 0.00043 0.00042 3.13296 D30 -0.00628 0.00007 -0.00042 0.00124 0.00082 -0.00546 D31 0.00375 -0.00013 0.00005 -0.00048 -0.00043 0.00332 D32 -3.13520 0.00002 -0.00006 -0.00064 -0.00070 -3.13590 D33 -3.14061 -0.00014 0.00046 -0.00129 -0.00083 -3.14144 D34 0.00362 0.00001 0.00035 -0.00145 -0.00110 0.00252 D35 0.90314 -0.00039 -0.00393 0.00129 -0.00264 0.90050 D36 0.75162 -0.00222 0.01755 0.00449 0.02203 0.77365 D37 2.87024 -0.00215 0.01791 0.00324 0.02114 2.89138 D38 -1.40451 -0.00107 0.01874 0.00376 0.02250 -1.38201 Item Value Threshold Converged? Maximum Force 0.005743 0.000450 NO RMS Force 0.001253 0.000300 NO Maximum Displacement 0.048259 0.001800 NO RMS Displacement 0.013609 0.001200 NO Predicted change in Energy=-1.663693D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456625 -0.490525 0.588157 2 6 0 -0.667237 0.805874 0.090452 3 1 0 -1.351986 -2.432741 0.923705 4 6 0 -1.510948 -1.424103 0.545510 5 6 0 -1.924554 1.149024 -0.439344 6 6 0 -2.962721 0.220403 -0.471769 7 6 0 -2.753134 -1.073275 0.021693 8 1 0 -2.088736 2.152356 -0.831607 9 1 0 -3.932044 0.497577 -0.881486 10 1 0 -3.559841 -1.804009 -0.006409 11 8 0 1.601280 1.554470 0.742452 12 8 0 2.398578 -0.291446 -0.882184 13 16 0 2.264483 0.017796 0.541556 14 6 0 0.838911 -0.920086 1.185741 15 1 0 0.810655 -0.776831 2.285442 16 1 0 1.019080 -2.000362 1.019382 17 6 0 0.394497 1.872562 0.050218 18 1 0 0.064703 2.800061 0.565517 19 1 0 0.665442 2.110468 -1.001665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404534 0.000000 3 H 2.164826 3.413476 0.000000 4 C 1.408894 2.427287 1.088876 0.000000 5 C 2.428722 1.406870 3.874891 2.786035 0.000000 6 C 2.812362 2.434772 3.403085 2.418037 1.393261 7 C 2.436069 2.808362 2.150579 1.393016 2.416135 8 H 3.415308 2.164224 4.964578 3.875738 1.089725 9 H 3.900607 3.420333 4.301416 3.404539 2.156360 10 H 3.421797 3.897182 2.476901 2.155668 3.403233 11 O 2.905303 2.476221 4.965128 4.312383 3.740660 12 O 3.217719 3.398433 4.681144 4.313422 4.578267 13 S 2.768572 3.069127 4.385205 4.041406 4.448581 14 C 1.489981 2.539109 2.675223 2.487119 3.815607 15 H 2.137463 3.083358 3.045223 2.972568 4.314481 16 H 2.154825 3.403165 2.412066 2.637739 4.550988 17 C 2.568651 1.505563 4.727454 3.839796 2.478140 18 H 3.331704 2.176742 5.433004 4.508508 2.773592 19 H 3.248343 2.161185 5.330837 4.429855 2.819337 6 7 8 9 10 6 C 0.000000 7 C 1.400369 0.000000 8 H 2.150761 3.402093 0.000000 9 H 1.088247 2.161744 2.477613 0.000000 10 H 2.161332 1.088824 4.300921 2.490300 0.000000 11 O 4.907563 5.136678 4.056026 5.862753 6.203011 12 O 5.401292 5.288514 5.109863 6.379603 6.209475 13 S 5.328371 5.161121 5.039090 6.375906 6.127151 14 C 4.301216 3.779056 4.699011 5.389361 4.642365 15 H 4.778604 4.232379 5.167455 5.843522 5.040725 16 H 4.796881 4.010545 5.507244 5.862306 4.696522 17 C 3.777964 4.311189 2.649971 4.634395 5.399737 18 H 4.110461 4.820651 2.647409 4.834174 5.887434 19 H 4.125130 4.782274 2.759741 4.873678 5.845227 11 12 13 14 15 11 O 0.000000 12 O 2.585059 0.000000 13 S 1.685694 1.463095 0.000000 14 C 2.627003 2.665345 1.823966 0.000000 15 H 2.905318 3.576444 2.405449 1.109352 0.000000 16 H 3.612822 2.905058 2.419155 1.107760 1.772957 17 C 1.427129 3.093322 2.679256 3.047261 3.491232 18 H 1.985919 4.135242 3.546915 3.850139 4.038409 19 H 2.055936 2.964326 3.052497 3.741537 4.377517 16 17 18 19 16 H 0.000000 17 C 4.040906 0.000000 18 H 4.915373 1.111104 0.000000 19 H 4.594412 1.111966 1.814521 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.552480 -0.646155 0.275659 2 6 0 -0.657041 0.745669 0.118786 3 1 0 -1.631175 -2.522985 0.255827 4 6 0 -1.706849 -1.442730 0.141930 5 6 0 -1.909735 1.318675 -0.167053 6 6 0 -3.046614 0.522962 -0.291649 7 6 0 -2.943143 -0.865116 -0.138125 8 1 0 -1.992477 2.397676 -0.295155 9 1 0 -4.011035 0.977222 -0.510329 10 1 0 -3.827876 -1.491562 -0.239862 11 8 0 1.732922 1.106699 0.656751 12 8 0 2.159337 -0.355718 -1.431798 13 16 0 2.193215 -0.389139 0.030523 14 6 0 0.734281 -1.322483 0.602567 15 1 0 0.823920 -1.447455 1.701207 16 1 0 0.772624 -2.342181 0.171433 17 6 0 0.512391 1.690218 0.202323 18 1 0 0.340511 2.491429 0.952704 19 1 0 0.711134 2.149994 -0.790439 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1245032 0.7427867 0.6211132 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2877003537 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001271 0.000768 -0.000302 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779889539201E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008578 -0.000182828 0.000018474 2 6 -0.000070632 0.000330463 -0.000051502 3 1 -0.000031959 0.000038148 0.000028759 4 6 0.000206021 0.000007094 0.000100667 5 6 0.000251430 -0.000068797 0.000140147 6 6 -0.000029528 -0.000146084 0.000069892 7 6 -0.000130780 0.000128423 -0.000074305 8 1 -0.000032477 0.000035075 0.000002580 9 1 0.000004470 0.000009923 -0.000040814 10 1 0.000016895 0.000000443 -0.000005348 11 8 -0.000125873 0.000307507 0.000266326 12 8 -0.000153062 -0.000170496 -0.000077062 13 16 0.000051586 0.000031083 0.000339636 14 6 0.000015280 -0.000207418 -0.000467169 15 1 0.000132058 0.000104563 -0.000096249 16 1 -0.000086530 0.000118271 0.000057446 17 6 -0.000060034 -0.000385918 -0.000290169 18 1 0.000004395 0.000004502 0.000042865 19 1 0.000047317 0.000046045 0.000035827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467169 RMS 0.000150539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584798 RMS 0.000195963 Search for a local minimum. Step number 44 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 32 36 38 37 39 41 40 42 43 44 DE= -2.19D-05 DEPred=-1.66D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.61D-02 DXNew= 3.3012D-01 2.2826D-01 Trust test= 1.32D+00 RLast= 7.61D-02 DXMaxT set to 2.28D-01 ITU= 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 0 ITU= -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 0 ITU= 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.01270 0.01585 0.01810 0.01966 Eigenvalues --- 0.01996 0.02091 0.02107 0.02134 0.02158 Eigenvalues --- 0.02525 0.05277 0.05676 0.07069 0.09985 Eigenvalues --- 0.11611 0.12486 0.14075 0.15846 0.15994 Eigenvalues --- 0.16001 0.16007 0.17087 0.18250 0.22001 Eigenvalues --- 0.22619 0.23743 0.25084 0.25895 0.27388 Eigenvalues --- 0.32676 0.33889 0.34795 0.34845 0.34857 Eigenvalues --- 0.34957 0.35061 0.35257 0.35786 0.37365 Eigenvalues --- 0.39057 0.40199 0.41041 0.43719 0.46963 Eigenvalues --- 0.47325 0.48736 0.95421 1.05406 1.23227 Eigenvalues --- 6.36592 RFO step: Lambda=-1.11172643D-04 EMin= 2.92877835D-04 Quartic linear search produced a step of 0.85243. Iteration 1 RMS(Cart)= 0.09695868 RMS(Int)= 0.00477613 Iteration 2 RMS(Cart)= 0.00741771 RMS(Int)= 0.00003560 Iteration 3 RMS(Cart)= 0.00003708 RMS(Int)= 0.00002363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65418 -0.00006 0.00038 -0.00064 -0.00026 2.65393 R2 2.66242 -0.00013 0.00010 0.00142 0.00151 2.66394 R3 2.81566 -0.00015 0.00040 0.00232 0.00273 2.81838 R4 2.65860 -0.00023 -0.00039 -0.00028 -0.00067 2.65793 R5 2.84510 -0.00029 -0.00009 0.00052 0.00042 2.84552 R6 2.05768 -0.00003 0.00002 0.00009 0.00011 2.05779 R7 2.63242 0.00012 0.00014 -0.00043 -0.00030 2.63212 R8 2.63288 0.00008 0.00000 -0.00054 -0.00054 2.63234 R9 2.05928 0.00004 -0.00003 -0.00002 -0.00004 2.05924 R10 2.64631 -0.00008 -0.00011 -0.00003 -0.00015 2.64617 R11 2.05649 0.00001 0.00004 0.00001 0.00005 2.05654 R12 2.05758 -0.00001 0.00000 -0.00003 -0.00002 2.05756 R13 3.18550 0.00006 0.00049 0.00388 0.00437 3.18987 R14 2.69688 0.00003 -0.00034 -0.00153 -0.00186 2.69502 R15 2.76485 0.00010 0.00092 0.00344 0.00436 2.76921 R16 2.09637 -0.00009 0.00005 0.00069 0.00074 2.09712 R17 2.09336 -0.00014 0.00029 0.00250 0.00279 2.09615 R18 2.09968 0.00002 -0.00051 -0.00120 -0.00171 2.09797 R19 2.10131 -0.00001 0.00033 0.00079 0.00112 2.10243 A1 2.08137 0.00006 -0.00007 -0.00205 -0.00212 2.07925 A2 2.13958 -0.00022 0.00182 0.01280 0.01460 2.15418 A3 2.06210 0.00016 -0.00175 -0.01086 -0.01263 2.04947 A4 2.08585 0.00004 -0.00005 0.00097 0.00090 2.08675 A5 2.16238 -0.00032 -0.00162 -0.00289 -0.00455 2.15783 A6 2.03462 0.00028 0.00162 0.00163 0.00322 2.03784 A7 2.08753 0.00005 0.00009 -0.00050 -0.00041 2.08712 A8 2.10808 -0.00007 0.00000 0.00137 0.00137 2.10946 A9 2.08757 0.00002 -0.00009 -0.00087 -0.00096 2.08661 A10 2.10845 -0.00002 0.00014 0.00064 0.00078 2.10923 A11 2.08837 0.00003 -0.00021 -0.00098 -0.00120 2.08718 A12 2.08636 -0.00001 0.00007 0.00035 0.00041 2.08677 A13 2.08979 0.00001 0.00005 -0.00064 -0.00059 2.08920 A14 2.09753 -0.00002 -0.00010 0.00046 0.00036 2.09789 A15 2.09586 0.00002 0.00005 0.00018 0.00023 2.09609 A16 2.09281 -0.00002 -0.00006 -0.00027 -0.00034 2.09247 A17 2.09597 0.00000 -0.00002 0.00024 0.00022 2.09619 A18 2.09441 0.00002 0.00008 0.00003 0.00012 2.09452 A19 2.06924 0.00014 -0.00310 -0.02233 -0.02542 2.04382 A20 1.92272 0.00021 -0.00188 -0.01356 -0.01544 1.90728 A21 1.91580 0.00017 -0.00094 -0.00610 -0.00709 1.90871 A22 1.94157 -0.00008 -0.00185 -0.00959 -0.01148 1.93009 A23 1.85349 0.00001 -0.00023 -0.00057 -0.00090 1.85259 A24 2.01025 -0.00019 -0.00198 -0.01430 -0.01628 1.99397 A25 1.94949 0.00021 0.00056 0.00513 0.00566 1.95515 A26 1.92698 -0.00005 -0.00056 -0.00248 -0.00300 1.92398 A27 1.78451 -0.00031 -0.00055 -0.00246 -0.00303 1.78148 A28 1.87600 0.00036 0.00219 0.01407 0.01625 1.89225 A29 1.90969 -0.00002 0.00050 0.00086 0.00135 1.91104 D1 0.00113 -0.00017 -0.00143 -0.00185 -0.00328 -0.00214 D2 -3.11156 -0.00017 0.00088 0.01051 0.01136 -3.10020 D3 -3.12240 -0.00034 -0.00107 0.00579 0.00478 -3.11762 D4 0.04809 -0.00034 0.00124 0.01815 0.01941 0.06751 D5 3.13451 0.00003 0.00211 0.00424 0.00633 3.14084 D6 -0.00379 0.00010 0.00167 0.00333 0.00498 0.00118 D7 -0.02434 0.00018 0.00181 -0.00282 -0.00097 -0.02531 D8 3.12054 0.00026 0.00136 -0.00373 -0.00232 3.11822 D9 1.62897 -0.00006 0.01711 0.10776 0.12482 1.75380 D10 -2.60798 0.00001 0.01511 0.09747 0.11261 -2.49537 D11 -1.49475 -0.00023 0.01744 0.11524 0.13265 -1.36210 D12 0.55149 -0.00015 0.01545 0.10494 0.12044 0.67192 D13 0.00376 0.00013 0.00031 -0.00065 -0.00032 0.00344 D14 -3.13520 0.00005 0.00055 -0.00090 -0.00034 -3.13554 D15 3.11853 0.00012 -0.00188 -0.01220 -0.01409 3.10444 D16 -0.02043 0.00004 -0.00164 -0.01245 -0.01411 -0.03454 D17 -0.15939 -0.00058 -0.02032 -0.15317 -0.17349 -0.33289 D18 -2.18500 -0.00020 -0.01867 -0.14405 -0.16271 -2.34771 D19 1.96904 -0.00029 -0.01931 -0.14693 -0.16622 1.80282 D20 3.01032 -0.00058 -0.01805 -0.14113 -0.15920 2.85111 D21 0.98471 -0.00020 -0.01641 -0.13201 -0.14842 0.83629 D22 -1.14444 -0.00028 -0.01704 -0.13489 -0.15193 -1.29637 D23 0.00157 0.00002 -0.00077 -0.00227 -0.00302 -0.00145 D24 3.14079 -0.00004 -0.00054 -0.00136 -0.00190 3.13889 D25 -3.13673 0.00009 -0.00121 -0.00318 -0.00438 -3.14110 D26 0.00249 0.00003 -0.00099 -0.00227 -0.00325 -0.00076 D27 -0.00601 -0.00001 0.00059 0.00173 0.00231 -0.00370 D28 3.13876 -0.00003 0.00093 0.00100 0.00193 3.14068 D29 3.13296 0.00007 0.00036 0.00198 0.00232 3.13528 D30 -0.00546 0.00005 0.00070 0.00125 0.00194 -0.00352 D31 0.00332 -0.00007 -0.00037 -0.00027 -0.00064 0.00268 D32 -3.13590 0.00000 -0.00060 -0.00117 -0.00176 -3.13766 D33 -3.14144 -0.00005 -0.00071 0.00046 -0.00026 3.14148 D34 0.00252 0.00001 -0.00094 -0.00044 -0.00138 0.00114 D35 0.90050 -0.00054 -0.00225 -0.03956 -0.04181 0.85870 D36 0.77365 -0.00041 0.01878 0.15146 0.17017 0.94382 D37 2.89138 -0.00047 0.01802 0.14836 0.16641 3.05779 D38 -1.38201 -0.00049 0.01918 0.15367 0.17290 -1.20911 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.363302 0.001800 NO RMS Displacement 0.099945 0.001200 NO Predicted change in Energy=-2.382458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460466 -0.497058 0.567591 2 6 0 -0.674219 0.801029 0.076048 3 1 0 -1.367381 -2.429551 0.930466 4 6 0 -1.525172 -1.420849 0.551782 5 6 0 -1.940726 1.154043 -0.423578 6 6 0 -2.986599 0.234026 -0.433308 7 6 0 -2.776055 -1.061017 0.055928 8 1 0 -2.105441 2.159410 -0.810305 9 1 0 -3.962556 0.518758 -0.821602 10 1 0 -3.589041 -1.785234 0.047290 11 8 0 1.530574 1.596529 0.831743 12 8 0 2.549764 -0.150094 -0.762234 13 16 0 2.293682 0.100847 0.658629 14 6 0 0.837117 -0.954138 1.143529 15 1 0 0.774570 -0.936235 2.251367 16 1 0 1.038635 -2.008212 0.862956 17 6 0 0.402420 1.850800 -0.002822 18 1 0 0.052529 2.835014 0.373266 19 1 0 0.758167 1.959147 -1.051388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404398 0.000000 3 H 2.165341 3.412792 0.000000 4 C 1.409696 2.426352 1.088935 0.000000 5 C 2.428934 1.406515 3.873539 2.784615 0.000000 6 C 2.813829 2.434756 3.402410 2.417599 1.392974 7 C 2.437581 2.808083 2.149899 1.392859 2.415407 8 H 3.414874 2.163150 4.963223 3.874307 1.089703 9 H 3.902099 3.420323 4.300837 3.404276 2.156341 10 H 3.423170 3.896892 2.476069 2.155654 3.402647 11 O 2.901227 2.462724 4.961573 4.303549 3.717735 12 O 3.309124 3.464307 4.837890 4.466158 4.688279 13 S 2.819771 3.104528 4.458720 4.112253 4.495621 14 C 1.491424 2.550346 2.661212 2.479595 3.823174 15 H 2.133844 3.138326 2.926214 2.900389 4.347117 16 H 2.148984 3.383035 2.443562 2.648572 4.531183 17 C 2.565615 1.505787 4.724894 3.837563 2.480492 18 H 3.376925 2.180275 5.481082 4.542398 2.726479 19 H 3.184196 2.159649 5.263684 4.382713 2.885544 6 7 8 9 10 6 C 0.000000 7 C 1.400292 0.000000 8 H 2.150737 3.401651 0.000000 9 H 1.088272 2.161835 2.478052 0.000000 10 H 2.161324 1.088812 4.300785 2.490555 0.000000 11 O 4.884836 5.119716 4.029115 5.836919 6.185640 12 O 5.559412 5.464752 5.196831 6.546846 6.404213 13 S 5.393648 5.235972 5.074223 6.442534 6.207855 14 C 4.303366 3.774825 4.708535 5.391476 4.635012 15 H 4.766906 4.176417 5.220280 5.830995 4.961840 16 H 4.786486 4.012522 5.482162 5.851088 4.704298 17 C 3.779515 4.311013 2.652667 4.636567 5.399539 18 H 4.080686 4.825002 2.552277 4.786821 5.891857 19 H 4.169094 4.778940 2.880709 4.940926 5.841721 11 12 13 14 15 11 O 0.000000 12 O 2.574918 0.000000 13 S 1.688006 1.465401 0.000000 14 C 2.661577 2.685439 1.862714 0.000000 15 H 3.000294 3.584847 2.433117 1.109747 0.000000 16 H 3.638287 2.894366 2.462726 1.109236 1.773852 17 C 1.426143 3.031727 2.660211 3.061170 3.603807 18 H 1.982086 4.054184 3.546811 3.945447 4.274450 19 H 2.067435 2.782504 2.955544 3.648441 4.392232 16 17 18 19 16 H 0.000000 17 C 4.005785 0.000000 18 H 4.966793 1.110199 0.000000 19 H 4.413991 1.112558 1.815132 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.575818 -0.662814 0.209327 2 6 0 -0.671397 0.732856 0.085621 3 1 0 -1.679280 -2.525848 0.195921 4 6 0 -1.745025 -1.442975 0.101880 5 6 0 -1.926308 1.324752 -0.144904 6 6 0 -3.075846 0.544810 -0.247989 7 6 0 -2.983279 -0.847025 -0.125336 8 1 0 -2.000103 2.407186 -0.246610 9 1 0 -4.041587 1.013977 -0.425645 10 1 0 -3.878100 -1.461722 -0.208740 11 8 0 1.680108 1.086716 0.726104 12 8 0 2.307669 -0.275058 -1.367204 13 16 0 2.227191 -0.379006 0.092289 14 6 0 0.704165 -1.377556 0.483432 15 1 0 0.754296 -1.642652 1.559884 16 1 0 0.742112 -2.336657 -0.072525 17 6 0 0.516141 1.657528 0.131766 18 1 0 0.332367 2.539034 0.781163 19 1 0 0.777228 2.000068 -0.894044 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1756088 0.7257182 0.6063985 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 342.5661303279 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.010865 0.005876 0.000039 Ang= -1.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773522600502E-01 A.U. after 16 cycles NFock= 15 Conv=0.65D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001790240 0.000054187 0.000541144 2 6 0.000494348 -0.000403217 -0.000588854 3 1 -0.000014086 0.000014247 -0.000073410 4 6 -0.000022361 0.000049559 0.000095738 5 6 0.000260340 0.000242676 0.000092703 6 6 -0.000259269 -0.000208845 -0.000024097 7 6 -0.000094521 0.000108665 -0.000013118 8 1 -0.000134911 0.000061769 -0.000016165 9 1 0.000025934 0.000012425 0.000010943 10 1 0.000026143 -0.000000547 -0.000009704 11 8 0.001374099 -0.000970945 0.000402048 12 8 0.000005214 -0.000035623 0.001864671 13 16 -0.012234663 -0.008256471 0.001623933 14 6 0.007074969 0.005795210 -0.002136650 15 1 0.001175005 0.000558297 -0.001288653 16 1 0.001593303 0.002593171 -0.000373472 17 6 -0.001123484 -0.000243593 -0.000334141 18 1 -0.000146266 0.000358589 -0.000028172 19 1 0.000209965 0.000270446 0.000255256 ------------------------------------------------------------------- Cartesian Forces: Max 0.012234663 RMS 0.002421595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049004564 RMS 0.010085153 Search for a local minimum. Step number 45 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 36 38 37 39 41 40 42 43 45 44 DE= 6.37D-04 DEPred=-2.38D-05 R=-2.67D+01 Trust test=-2.67D+01 RLast= 5.54D-01 DXMaxT set to 1.14D-01 ITU= -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 1 ITU= 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 -1 ITU= 0 1 0 -1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.83487. Iteration 1 RMS(Cart)= 0.08590136 RMS(Int)= 0.00333147 Iteration 2 RMS(Cart)= 0.00507360 RMS(Int)= 0.00001406 Iteration 3 RMS(Cart)= 0.00001736 RMS(Int)= 0.00000319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65393 -0.01233 0.00021 0.00000 0.00021 2.65414 R2 2.66394 -0.00141 -0.00126 0.00000 -0.00126 2.66267 R3 2.81838 0.00436 -0.00228 0.00000 -0.00228 2.81611 R4 2.65793 -0.00289 0.00056 0.00000 0.00056 2.65849 R5 2.84552 -0.01491 -0.00035 0.00000 -0.00035 2.84517 R6 2.05779 -0.00004 -0.00009 0.00000 -0.00009 2.05770 R7 2.63212 0.00311 0.00025 0.00000 0.00025 2.63237 R8 2.63234 0.00172 0.00045 0.00000 0.00045 2.63279 R9 2.05924 0.00008 0.00003 0.00000 0.00003 2.05927 R10 2.64617 0.00446 0.00012 0.00000 0.00012 2.64629 R11 2.05654 -0.00002 -0.00004 0.00000 -0.00004 2.05650 R12 2.05756 -0.00002 0.00002 0.00000 0.00002 2.05758 R13 3.18987 0.00146 -0.00365 0.00000 -0.00365 3.18622 R14 2.69502 -0.00466 0.00155 0.00000 0.00155 2.69657 R15 2.76921 -0.00180 -0.00364 0.00000 -0.00364 2.76557 R16 2.09712 -0.00134 -0.00062 0.00000 -0.00062 2.09650 R17 2.09615 -0.00208 -0.00233 0.00000 -0.00233 2.09382 R18 2.09797 0.00035 0.00143 0.00000 0.00143 2.09940 R19 2.10243 -0.00015 -0.00093 0.00000 -0.00093 2.10150 A1 2.07925 0.00051 0.00177 0.00000 0.00177 2.08102 A2 2.15418 -0.01995 -0.01219 0.00000 -0.01219 2.14199 A3 2.04947 0.01948 0.01054 0.00000 0.01054 2.06002 A4 2.08675 0.01020 -0.00075 0.00000 -0.00075 2.08600 A5 2.15783 -0.04138 0.00380 0.00000 0.00380 2.16163 A6 2.03784 0.03114 -0.00269 0.00000 -0.00268 2.03515 A7 2.08712 0.00231 0.00034 0.00000 0.00034 2.08746 A8 2.10946 -0.00456 -0.00115 0.00000 -0.00115 2.10831 A9 2.08661 0.00225 0.00080 0.00000 0.00080 2.08741 A10 2.10923 -0.00768 -0.00066 0.00000 -0.00066 2.10858 A11 2.08718 0.00396 0.00100 0.00000 0.00100 2.08818 A12 2.08677 0.00372 -0.00034 0.00000 -0.00034 2.08643 A13 2.08920 -0.00004 0.00049 0.00000 0.00049 2.08969 A14 2.09789 0.00000 -0.00030 0.00000 -0.00030 2.09759 A15 2.09609 0.00004 -0.00019 0.00000 -0.00019 2.09590 A16 2.09247 0.00157 0.00028 0.00000 0.00028 2.09275 A17 2.09619 -0.00080 -0.00019 0.00000 -0.00019 2.09600 A18 2.09452 -0.00077 -0.00010 0.00000 -0.00010 2.09443 A19 2.04382 -0.02350 0.02123 0.00000 0.02123 2.06505 A20 1.90728 0.00128 0.01289 0.00000 0.01289 1.92017 A21 1.90871 0.00180 0.00592 0.00000 0.00593 1.91464 A22 1.93009 0.00267 0.00958 0.00000 0.00959 1.93968 A23 1.85259 0.00006 0.00075 0.00000 0.00076 1.85335 A24 1.99397 -0.04900 0.01359 0.00000 0.01359 2.00756 A25 1.95515 0.01759 -0.00472 0.00000 -0.00472 1.95043 A26 1.92398 0.00531 0.00250 0.00000 0.00250 1.92648 A27 1.78148 0.01293 0.00253 0.00000 0.00253 1.78401 A28 1.89225 0.01767 -0.01357 0.00000 -0.01357 1.87869 A29 1.91104 -0.00318 -0.00113 0.00000 -0.00113 1.90991 D1 -0.00214 -0.00097 0.00274 0.00000 0.00274 0.00059 D2 -3.10020 -0.00067 -0.00948 0.00000 -0.00948 -3.10968 D3 -3.11762 -0.00285 -0.00399 0.00000 -0.00400 -3.12162 D4 0.06751 -0.00256 -0.01621 0.00000 -0.01621 0.05129 D5 3.14084 -0.00014 -0.00528 0.00000 -0.00528 3.13556 D6 0.00118 0.00017 -0.00416 0.00000 -0.00415 -0.00297 D7 -0.02531 0.00106 0.00081 0.00000 0.00080 -0.02451 D8 3.11822 0.00137 0.00194 0.00000 0.00193 3.12015 D9 1.75380 -0.00008 -0.10421 0.00000 -0.10420 1.64959 D10 -2.49537 0.00261 -0.09401 0.00000 -0.09402 -2.58939 D11 -1.36210 -0.00168 -0.11075 0.00000 -0.11074 -1.47284 D12 0.67192 0.00101 -0.10055 0.00000 -0.10056 0.57137 D13 0.00344 0.00114 0.00027 0.00000 0.00026 0.00371 D14 -3.13554 0.00085 0.00028 0.00000 0.00028 -3.13526 D15 3.10444 -0.00088 0.01176 0.00000 0.01177 3.11621 D16 -0.03454 -0.00118 0.01178 0.00000 0.01178 -0.02276 D17 -0.33289 -0.00160 0.14484 0.00000 0.14484 -0.18804 D18 -2.34771 0.00213 0.13584 0.00000 0.13584 -2.21187 D19 1.80282 -0.00970 0.13877 0.00000 0.13877 1.94159 D20 2.85111 -0.00089 0.13291 0.00000 0.13292 2.98403 D21 0.83629 0.00284 0.12391 0.00000 0.12391 0.96020 D22 -1.29637 -0.00900 0.12684 0.00000 0.12684 -1.16953 D23 -0.00145 0.00044 0.00252 0.00000 0.00252 0.00107 D24 3.13889 -0.00004 0.00159 0.00000 0.00159 3.14048 D25 -3.14110 0.00075 0.00365 0.00000 0.00365 -3.13745 D26 -0.00076 0.00027 0.00272 0.00000 0.00271 0.00195 D27 -0.00370 -0.00051 -0.00193 0.00000 -0.00193 -0.00563 D28 3.14068 -0.00034 -0.00161 0.00000 -0.00161 3.13908 D29 3.13528 -0.00022 -0.00194 0.00000 -0.00194 3.13334 D30 -0.00352 -0.00005 -0.00162 0.00000 -0.00162 -0.00514 D31 0.00268 -0.00026 0.00053 0.00000 0.00053 0.00322 D32 -3.13766 0.00022 0.00147 0.00000 0.00147 -3.13619 D33 3.14148 -0.00043 0.00021 0.00000 0.00022 -3.14148 D34 0.00114 0.00005 0.00115 0.00000 0.00115 0.00229 D35 0.85870 0.00037 0.03490 0.00000 0.03490 0.89360 D36 0.94382 -0.01855 -0.14207 0.00000 -0.14206 0.80176 D37 3.05779 -0.01428 -0.13893 0.00000 -0.13893 2.91886 D38 -1.20911 -0.00478 -0.14435 0.00000 -0.14435 -1.35346 Item Value Threshold Converged? Maximum Force 0.049005 0.000450 NO RMS Force 0.010085 0.000300 NO Maximum Displacement 0.304976 0.001800 NO RMS Displacement 0.083883 0.001200 NO Predicted change in Energy=-4.125267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457039 -0.491212 0.584772 2 6 0 -0.668439 0.805442 0.088133 3 1 0 -1.353965 -2.432047 0.924657 4 6 0 -1.512924 -1.423410 0.546429 5 6 0 -1.927375 1.149971 -0.436746 6 6 0 -2.966649 0.222541 -0.465543 7 6 0 -2.756642 -1.071343 0.027165 8 1 0 -2.091855 2.153624 -0.828049 9 1 0 -3.937142 0.500770 -0.871771 10 1 0 -3.564261 -1.801179 0.002184 11 8 0 1.590166 1.560469 0.758453 12 8 0 2.422950 -0.269837 -0.863397 13 16 0 2.268026 0.029366 0.560765 14 6 0 0.838962 -0.925073 1.178826 15 1 0 0.804882 -0.802441 2.280918 16 1 0 1.022896 -2.001846 0.993352 17 6 0 0.395637 1.869592 0.041672 18 1 0 0.061711 2.807508 0.534652 19 1 0 0.680863 2.086320 -1.011115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404511 0.000000 3 H 2.164911 3.413364 0.000000 4 C 1.409027 2.427133 1.088886 0.000000 5 C 2.428758 1.406811 3.874670 2.785802 0.000000 6 C 2.812605 2.434769 3.402975 2.417966 1.393214 7 C 2.436319 2.808314 2.150467 1.392990 2.416015 8 H 3.415237 2.164047 4.964357 3.875504 1.089721 9 H 3.900854 3.420331 4.301322 3.404496 2.156357 10 H 3.422024 3.897133 2.476763 2.155666 3.403137 11 O 2.903551 2.474003 4.963438 4.310181 3.737660 12 O 3.231181 3.408566 4.705037 4.336985 4.595999 13 S 2.774447 3.073842 4.394291 4.050475 4.455578 14 C 1.490219 2.540974 2.672920 2.485886 3.816870 15 H 2.136872 3.092615 3.025836 2.960790 4.320051 16 H 2.153871 3.400132 2.416456 2.639073 4.547881 17 C 2.568153 1.505600 4.727036 3.839434 2.478532 18 H 3.339636 2.177330 5.441432 4.514453 2.765412 19 H 3.238109 2.160928 5.320092 4.422313 2.830116 6 7 8 9 10 6 C 0.000000 7 C 1.400357 0.000000 8 H 2.150757 3.402021 0.000000 9 H 1.088251 2.161759 2.477686 0.000000 10 H 2.161331 1.088822 4.300899 2.490342 0.000000 11 O 4.904363 5.133805 4.052913 5.859329 6.200059 12 O 5.426647 5.316360 5.124244 6.406612 6.240267 13 S 5.337832 5.171420 5.044784 6.385805 6.138280 14 C 4.301586 3.778370 4.700597 5.389726 4.641165 15 H 4.776828 4.223288 5.176397 5.841627 5.027874 16 H 4.795074 4.010518 5.503372 5.860354 4.697306 17 C 3.778228 4.311168 2.650416 4.634763 5.399714 18 H 4.105290 4.821425 2.631039 4.825961 5.888224 19 H 4.132271 4.781767 2.779570 4.884604 5.844698 11 12 13 14 15 11 O 0.000000 12 O 2.583398 0.000000 13 S 1.686076 1.463476 0.000000 14 C 2.630389 2.666276 1.826248 0.000000 15 H 2.918547 3.576105 2.406579 1.109418 0.000000 16 H 3.614839 2.899573 2.421426 1.108003 1.773113 17 C 1.426966 3.083230 2.676141 3.049559 3.510195 18 H 1.985288 4.123110 3.547757 3.866684 4.078417 19 H 2.057844 2.933968 3.036603 3.726839 4.381530 16 17 18 19 16 H 0.000000 17 C 4.035738 0.000000 18 H 4.925867 1.110955 0.000000 19 H 4.565959 1.112064 1.814623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555447 -0.648549 0.264918 2 6 0 -0.659461 0.743896 0.113490 3 1 0 -1.637100 -2.523784 0.245939 4 6 0 -1.711832 -1.443114 0.135310 5 6 0 -1.912987 1.319309 -0.163440 6 6 0 -3.051501 0.525502 -0.284690 7 6 0 -2.948908 -0.863180 -0.136244 8 1 0 -1.994978 2.398871 -0.287197 9 1 0 -4.016499 0.981670 -0.496771 10 1 0 -3.834954 -1.488225 -0.235112 11 8 0 1.724368 1.103496 0.669135 12 8 0 2.183176 -0.342036 -1.422247 13 16 0 2.197575 -0.387703 0.040445 14 6 0 0.730750 -1.330494 0.583354 15 1 0 0.814032 -1.478760 1.679661 16 1 0 0.769713 -2.341239 0.131082 17 6 0 0.512518 1.685849 0.191101 18 1 0 0.337691 2.500914 0.925488 19 1 0 0.721754 2.126823 -0.808123 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1328546 0.7403210 0.6189110 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2002498990 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001792 0.000954 -0.000126 Ang= -0.23 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.009060 -0.004918 -0.000166 Ang= 1.18 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) = -0.779955187858E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118743 -0.000171878 0.000051025 2 6 0.000025470 0.000203149 -0.000107354 3 1 -0.000029881 0.000034000 0.000012974 4 6 0.000179286 0.000019659 0.000102636 5 6 0.000256471 -0.000017126 0.000131826 6 6 -0.000061820 -0.000160438 0.000054253 7 6 -0.000128813 0.000127114 -0.000064643 8 1 -0.000045739 0.000040740 -0.000001028 9 1 0.000005728 0.000011045 -0.000033130 10 1 0.000018103 -0.000000233 -0.000005705 11 8 -0.000004909 0.000236635 0.000249951 12 8 -0.000140994 -0.000143285 0.000121180 13 16 -0.000815868 -0.000542964 0.000423156 14 6 0.000507426 0.000192212 -0.000618883 15 1 0.000192861 0.000123021 -0.000161818 16 1 0.000041284 0.000282717 0.000009981 17 6 -0.000169455 -0.000361752 -0.000283094 18 1 -0.000014243 0.000059060 0.000042020 19 1 0.000066350 0.000068324 0.000076654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815868 RMS 0.000218212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003630866 RMS 0.000792098 Search for a local minimum. Step number 46 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 38 39 41 40 42 43 45 44 46 ITU= 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 1 ITU= 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 0 ITU= -1 0 1 0 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.01191 0.01515 0.01806 0.01969 Eigenvalues --- 0.01984 0.02091 0.02108 0.02132 0.02142 Eigenvalues --- 0.02545 0.05068 0.05736 0.07252 0.09809 Eigenvalues --- 0.11167 0.12537 0.13971 0.15910 0.15995 Eigenvalues --- 0.16001 0.16011 0.17149 0.17911 0.22001 Eigenvalues --- 0.22606 0.23711 0.24970 0.26048 0.27363 Eigenvalues --- 0.31789 0.33859 0.34795 0.34824 0.34853 Eigenvalues --- 0.34956 0.35061 0.35295 0.35779 0.37634 Eigenvalues --- 0.38755 0.40023 0.41000 0.43401 0.47293 Eigenvalues --- 0.47755 0.49124 0.92579 1.08446 1.48292 Eigenvalues --- 6.39204 RFO step: Lambda=-2.17625396D-05 EMin= 5.85716996D-04 Quartic linear search produced a step of -0.01069. Iteration 1 RMS(Cart)= 0.02280410 RMS(Int)= 0.00026602 Iteration 2 RMS(Cart)= 0.00039132 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65414 -0.00088 0.00000 0.00060 0.00060 2.65474 R2 2.66267 -0.00021 0.00000 0.00000 -0.00001 2.66267 R3 2.81611 0.00016 0.00000 0.00059 0.00059 2.81669 R4 2.65849 -0.00039 0.00000 -0.00096 -0.00095 2.65753 R5 2.84517 -0.00127 0.00000 -0.00044 -0.00044 2.84473 R6 2.05770 -0.00003 0.00000 -0.00009 -0.00009 2.05761 R7 2.63237 0.00032 0.00000 0.00035 0.00035 2.63272 R8 2.63279 0.00020 0.00000 0.00023 0.00023 2.63302 R9 2.05927 0.00004 0.00000 0.00015 0.00015 2.05943 R10 2.64629 0.00022 0.00000 -0.00043 -0.00043 2.64586 R11 2.05650 0.00001 0.00000 0.00009 0.00009 2.05659 R12 2.05758 -0.00001 0.00000 -0.00004 -0.00004 2.05753 R13 3.18622 0.00017 -0.00001 0.00171 0.00170 3.18792 R14 2.69657 -0.00031 0.00000 -0.00050 -0.00050 2.69607 R15 2.76557 -0.00010 -0.00001 0.00154 0.00153 2.76710 R16 2.09650 -0.00015 0.00000 0.00037 0.00037 2.09686 R17 2.09382 -0.00027 0.00000 0.00004 0.00004 2.09386 R18 2.09940 0.00007 0.00000 -0.00029 -0.00029 2.09911 R19 2.10150 -0.00004 0.00000 0.00024 0.00023 2.10173 A1 2.08102 0.00008 0.00000 -0.00018 -0.00017 2.08084 A2 2.14199 -0.00153 -0.00003 0.00314 0.00312 2.14511 A3 2.06002 0.00146 0.00002 -0.00300 -0.00298 2.05704 A4 2.08600 0.00073 0.00000 -0.00005 -0.00005 2.08595 A5 2.16163 -0.00304 0.00001 -0.00275 -0.00274 2.15889 A6 2.03515 0.00231 -0.00001 0.00276 0.00275 2.03791 A7 2.08746 0.00020 0.00000 0.00025 0.00025 2.08771 A8 2.10831 -0.00036 0.00000 0.00005 0.00005 2.10836 A9 2.08741 0.00016 0.00000 -0.00030 -0.00030 2.08711 A10 2.10858 -0.00054 0.00000 0.00030 0.00029 2.10887 A11 2.08818 0.00030 0.00000 -0.00018 -0.00018 2.08800 A12 2.08643 0.00023 0.00000 -0.00011 -0.00011 2.08631 A13 2.08969 0.00000 0.00000 -0.00001 -0.00001 2.08969 A14 2.09759 -0.00002 0.00000 -0.00013 -0.00013 2.09746 A15 2.09590 0.00002 0.00000 0.00013 0.00013 2.09603 A16 2.09275 0.00009 0.00000 -0.00010 -0.00010 2.09265 A17 2.09600 -0.00006 0.00000 -0.00001 -0.00001 2.09599 A18 2.09443 -0.00004 0.00000 0.00012 0.00012 2.09454 A19 2.06505 -0.00163 0.00004 -0.00666 -0.00662 2.05843 A20 1.92017 0.00028 0.00003 -0.00305 -0.00302 1.91715 A21 1.91464 0.00027 0.00001 -0.00108 -0.00107 1.91357 A22 1.93968 0.00013 0.00002 -0.00217 -0.00215 1.93753 A23 1.85335 0.00001 0.00000 0.00019 0.00019 1.85354 A24 2.00756 -0.00363 0.00003 -0.00431 -0.00428 2.00328 A25 1.95043 0.00140 -0.00001 0.00104 0.00103 1.95146 A26 1.92648 0.00038 0.00001 0.00013 0.00013 1.92661 A27 1.78401 0.00056 0.00001 -0.00072 -0.00071 1.78330 A28 1.87869 0.00163 -0.00003 0.00375 0.00372 1.88241 A29 1.90991 -0.00025 0.00000 0.00028 0.00027 1.91018 D1 0.00059 -0.00025 0.00001 -0.00232 -0.00232 -0.00173 D2 -3.10968 -0.00019 -0.00002 -0.00072 -0.00075 -3.11043 D3 -3.12162 -0.00056 -0.00001 -0.00002 -0.00002 -3.12164 D4 0.05129 -0.00050 -0.00003 0.00158 0.00155 0.05284 D5 3.13556 0.00001 -0.00001 0.00402 0.00401 3.13957 D6 -0.00297 0.00011 -0.00001 0.00352 0.00351 0.00054 D7 -0.02451 0.00027 0.00000 0.00189 0.00189 -0.02262 D8 3.12015 0.00038 0.00000 0.00139 0.00139 3.12154 D9 1.64959 -0.00004 -0.00022 0.03179 0.03156 1.68115 D10 -2.58939 0.00022 -0.00020 0.03005 0.02985 -2.55953 D11 -1.47284 -0.00034 -0.00023 0.03404 0.03380 -1.43904 D12 0.57137 -0.00008 -0.00021 0.03230 0.03209 0.60346 D13 0.00371 0.00022 0.00000 -0.00045 -0.00045 0.00326 D14 -3.13526 0.00011 0.00000 -0.00071 -0.00071 -3.13597 D15 3.11621 0.00007 0.00002 -0.00203 -0.00201 3.11420 D16 -0.02276 -0.00004 0.00002 -0.00229 -0.00226 -0.02502 D17 -0.18804 -0.00080 0.00031 -0.03947 -0.03916 -0.22720 D18 -2.21187 -0.00009 0.00029 -0.03640 -0.03611 -2.24798 D19 1.94159 -0.00099 0.00029 -0.03755 -0.03726 1.90433 D20 2.98403 -0.00072 0.00028 -0.03787 -0.03759 2.94644 D21 0.96020 -0.00001 0.00026 -0.03480 -0.03453 0.92567 D22 -1.16953 -0.00091 0.00027 -0.03595 -0.03569 -1.20521 D23 0.00107 0.00006 0.00001 -0.00190 -0.00189 -0.00082 D24 3.14048 -0.00004 0.00000 -0.00179 -0.00178 3.13870 D25 -3.13745 0.00016 0.00001 -0.00240 -0.00240 -3.13985 D26 0.00195 0.00006 0.00001 -0.00229 -0.00228 -0.00033 D27 -0.00563 -0.00005 0.00000 0.00209 0.00208 -0.00354 D28 3.13908 -0.00006 0.00000 0.00218 0.00218 3.14126 D29 3.13334 0.00006 0.00000 0.00235 0.00234 3.13568 D30 -0.00514 0.00005 0.00000 0.00244 0.00244 -0.00270 D31 0.00322 -0.00009 0.00000 -0.00091 -0.00091 0.00230 D32 -3.13619 0.00001 0.00000 -0.00103 -0.00102 -3.13722 D33 -3.14148 -0.00008 0.00000 -0.00101 -0.00101 3.14069 D34 0.00229 0.00002 0.00000 -0.00112 -0.00112 0.00117 D35 0.89360 -0.00048 0.00007 -0.00853 -0.00846 0.88514 D36 0.80176 -0.00157 -0.00030 0.03856 0.03826 0.84002 D37 2.91886 -0.00142 -0.00029 0.03704 0.03675 2.95560 D38 -1.35346 -0.00081 -0.00031 0.03848 0.03818 -1.31528 Item Value Threshold Converged? Maximum Force 0.003631 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.079433 0.001800 NO RMS Displacement 0.022951 0.001200 NO Predicted change in Energy=-1.099237D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457621 -0.491417 0.579009 2 6 0 -0.670518 0.805649 0.083191 3 1 0 -1.357183 -2.429131 0.930270 4 6 0 -1.515672 -1.421470 0.549387 5 6 0 -1.931633 1.151219 -0.434367 6 6 0 -2.972181 0.224881 -0.457659 7 6 0 -2.761659 -1.068394 0.035779 8 1 0 -2.097348 2.155277 -0.824337 9 1 0 -3.943997 0.503823 -0.860356 10 1 0 -3.570402 -1.797111 0.016024 11 8 0 1.572852 1.567626 0.782196 12 8 0 2.455951 -0.241596 -0.834593 13 16 0 2.269545 0.043358 0.589550 14 6 0 0.839794 -0.930858 1.166617 15 1 0 0.798779 -0.839262 2.271681 16 1 0 1.030984 -2.000953 0.952007 17 6 0 0.397465 1.865243 0.030289 18 1 0 0.058225 2.816584 0.492618 19 1 0 0.704423 2.053747 -1.021949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404828 0.000000 3 H 2.165024 3.413627 0.000000 4 C 1.409024 2.427279 1.088839 0.000000 5 C 2.428559 1.406306 3.874420 2.785592 0.000000 6 C 2.812610 2.434638 3.402697 2.417857 1.393335 7 C 2.436513 2.808408 2.150411 1.393176 2.415919 8 H 3.415124 2.163549 4.964200 3.875382 1.089803 9 H 3.900909 3.420094 4.301181 3.404540 2.156431 10 H 3.422162 3.897203 2.476617 2.155805 3.403096 11 O 2.898925 2.470208 4.957933 4.304402 3.732940 12 O 3.248012 3.422551 4.737092 4.368214 4.620715 13 S 2.779124 3.079197 4.402550 4.058965 4.463817 14 C 1.490529 2.543681 2.669718 2.483927 3.818246 15 H 2.136510 3.107098 2.995871 2.943118 4.328956 16 H 2.152620 3.395139 2.426346 2.642605 4.542612 17 C 2.566342 1.505366 4.725505 3.838234 2.480007 18 H 3.349094 2.177741 5.450912 4.521225 2.755409 19 H 3.223550 2.160914 5.306371 4.413055 2.847561 6 7 8 9 10 6 C 0.000000 7 C 1.400130 0.000000 8 H 2.150863 3.401936 0.000000 9 H 1.088301 2.161677 2.477642 0.000000 10 H 2.161179 1.088798 4.300868 2.490364 0.000000 11 O 4.898727 5.127741 4.049277 5.853655 6.193669 12 O 5.461162 5.353933 5.145642 6.443263 6.281727 13 S 5.348391 5.182245 5.052626 6.397058 6.149897 14 C 4.301763 3.777324 4.702651 5.389952 4.639406 15 H 4.775127 4.210520 5.190389 5.840159 5.009511 16 H 4.792372 4.011644 5.496918 5.857388 4.700039 17 C 3.779337 4.311186 2.653035 4.636270 5.399722 18 H 4.099184 4.822188 2.611166 4.816345 5.888994 19 H 4.144948 4.783334 2.810566 4.902671 5.846419 11 12 13 14 15 11 O 0.000000 12 O 2.582083 0.000000 13 S 1.686976 1.464284 0.000000 14 C 2.632029 2.663060 1.823812 0.000000 15 H 2.934428 3.571045 2.402444 1.109612 0.000000 16 H 3.613477 2.884061 2.417564 1.108024 1.773412 17 C 1.426701 3.069879 2.671464 3.050422 3.535426 18 H 1.984400 4.106463 3.548255 3.886958 4.132638 19 H 2.060442 2.893363 3.014664 3.703514 4.384793 16 17 18 19 16 H 0.000000 17 C 4.024722 0.000000 18 H 4.936189 1.110802 0.000000 19 H 4.521475 1.112188 1.814774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558351 -0.650623 0.249089 2 6 0 -0.662974 0.742804 0.104334 3 1 0 -1.642719 -2.524482 0.237705 4 6 0 -1.716761 -1.443661 0.128562 5 6 0 -1.918067 1.319661 -0.159626 6 6 0 -3.058134 0.527038 -0.275295 7 6 0 -2.955638 -0.861927 -0.131647 8 1 0 -2.000544 2.399927 -0.277505 9 1 0 -4.024185 0.984719 -0.479433 10 1 0 -3.842919 -1.485995 -0.225213 11 8 0 1.711050 1.099325 0.686421 12 8 0 2.216066 -0.324057 -1.407880 13 16 0 2.201349 -0.386210 0.055011 14 6 0 0.728224 -1.338721 0.553923 15 1 0 0.803941 -1.521291 1.645790 16 1 0 0.770396 -2.334737 0.070300 17 6 0 0.512670 1.680365 0.174804 18 1 0 0.333781 2.513797 0.887034 19 1 0 0.737921 2.095664 -0.832048 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1453575 0.7375003 0.6162936 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1364928391 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002206 0.001282 -0.000340 Ang= -0.29 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) = -0.780055696756E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009644 -0.000133220 0.000150980 2 6 0.000282823 -0.000373146 0.000025487 3 1 -0.000004731 -0.000000521 -0.000039923 4 6 0.000077409 0.000099951 0.000030812 5 6 0.000128539 0.000190570 0.000019385 6 6 -0.000113917 -0.000123296 -0.000015710 7 6 -0.000056641 0.000070960 -0.000025638 8 1 -0.000046973 0.000015091 -0.000019691 9 1 0.000012276 0.000020627 0.000013087 10 1 0.000012109 -0.000009640 0.000012366 11 8 0.000217909 0.000130506 0.000124264 12 8 -0.000120775 0.000018222 0.000420364 13 16 -0.000266331 -0.000215860 -0.000240677 14 6 0.000180821 0.000077527 -0.000211848 15 1 0.000040828 0.000031520 -0.000067932 16 1 -0.000027238 0.000027100 -0.000000179 17 6 -0.000328035 -0.000067172 -0.000302695 18 1 -0.000047610 0.000151730 -0.000001432 19 1 0.000069181 0.000089052 0.000128979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420364 RMS 0.000143351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001069621 RMS 0.000222776 Search for a local minimum. Step number 47 out of a maximum of 96 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 36 38 41 42 43 45 44 46 47 DE= -1.01D-05 DEPred=-1.10D-05 R= 9.14D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.9194D-01 3.8812D-01 Trust test= 9.14D-01 RLast= 1.29D-01 DXMaxT set to 1.92D-01 ITU= 1 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 -1 ITU= 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 1 ITU= 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00069 0.01184 0.01533 0.01817 0.01966 Eigenvalues --- 0.01978 0.02092 0.02108 0.02131 0.02142 Eigenvalues --- 0.02542 0.05124 0.05720 0.07198 0.09854 Eigenvalues --- 0.11116 0.12397 0.13964 0.15817 0.15994 Eigenvalues --- 0.16000 0.16010 0.17139 0.17789 0.22001 Eigenvalues --- 0.22607 0.24214 0.24920 0.26132 0.27518 Eigenvalues --- 0.31742 0.33819 0.34793 0.34817 0.34860 Eigenvalues --- 0.34961 0.35064 0.35387 0.35802 0.37360 Eigenvalues --- 0.38723 0.40083 0.40806 0.42646 0.47274 Eigenvalues --- 0.47441 0.49012 0.91004 1.08210 1.25964 Eigenvalues --- 5.08244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 RFO step: Lambda=-2.72760881D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03894 -0.03894 Iteration 1 RMS(Cart)= 0.00079881 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65474 -0.00019 0.00002 -0.00006 -0.00003 2.65471 R2 2.66267 -0.00009 0.00000 -0.00016 -0.00016 2.66251 R3 2.81669 0.00002 0.00002 -0.00020 -0.00018 2.81651 R4 2.65753 -0.00001 -0.00004 0.00008 0.00005 2.65758 R5 2.84473 -0.00027 -0.00002 -0.00010 -0.00012 2.84461 R6 2.05761 -0.00001 0.00000 -0.00001 -0.00002 2.05759 R7 2.63272 0.00011 0.00001 0.00014 0.00015 2.63287 R8 2.63302 0.00011 0.00001 0.00021 0.00021 2.63324 R9 2.05943 0.00003 0.00001 0.00005 0.00006 2.05949 R10 2.64586 0.00002 -0.00002 -0.00011 -0.00013 2.64574 R11 2.05659 -0.00001 0.00000 -0.00004 -0.00003 2.05656 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18792 0.00000 0.00007 0.00003 0.00009 3.18802 R14 2.69607 0.00003 -0.00002 0.00057 0.00055 2.69663 R15 2.76710 -0.00043 0.00006 -0.00036 -0.00030 2.76680 R16 2.09686 -0.00007 0.00001 -0.00004 -0.00003 2.09683 R17 2.09386 -0.00003 0.00000 0.00001 0.00001 2.09387 R18 2.09911 0.00014 -0.00001 0.00029 0.00028 2.09939 R19 2.10173 -0.00009 0.00001 -0.00025 -0.00024 2.10149 A1 2.08084 -0.00006 -0.00001 -0.00024 -0.00025 2.08060 A2 2.14511 -0.00032 0.00012 -0.00018 -0.00006 2.14505 A3 2.05704 0.00038 -0.00012 0.00043 0.00032 2.05736 A4 2.08595 0.00022 0.00000 0.00022 0.00022 2.08617 A5 2.15889 -0.00048 -0.00011 0.00076 0.00065 2.15954 A6 2.03791 0.00026 0.00011 -0.00094 -0.00083 2.03708 A7 2.08771 0.00002 0.00001 0.00003 0.00004 2.08775 A8 2.10836 -0.00002 0.00000 0.00017 0.00017 2.10853 A9 2.08711 0.00000 -0.00001 -0.00020 -0.00021 2.08690 A10 2.10887 -0.00015 0.00001 -0.00007 -0.00006 2.10882 A11 2.08800 0.00012 -0.00001 0.00031 0.00030 2.08830 A12 2.08631 0.00003 0.00000 -0.00024 -0.00025 2.08607 A13 2.08969 -0.00004 0.00000 -0.00014 -0.00014 2.08955 A14 2.09746 0.00000 0.00000 -0.00008 -0.00008 2.09738 A15 2.09603 0.00004 0.00001 0.00022 0.00022 2.09626 A16 2.09265 0.00004 0.00000 0.00005 0.00005 2.09270 A17 2.09599 -0.00004 0.00000 -0.00017 -0.00017 2.09582 A18 2.09454 0.00000 0.00000 0.00012 0.00012 2.09467 A19 2.05843 -0.00066 -0.00026 0.00036 0.00010 2.05853 A20 1.91715 0.00009 -0.00012 0.00014 0.00003 1.91718 A21 1.91357 0.00006 -0.00004 -0.00021 -0.00025 1.91332 A22 1.93753 -0.00004 -0.00008 -0.00035 -0.00044 1.93709 A23 1.85354 0.00002 0.00001 -0.00008 -0.00008 1.85347 A24 2.00328 -0.00107 -0.00017 -0.00031 -0.00048 2.00281 A25 1.95146 0.00046 0.00004 0.00004 0.00008 1.95154 A26 1.92661 0.00017 0.00001 0.00121 0.00122 1.92783 A27 1.78330 0.00017 -0.00003 0.00022 0.00019 1.78349 A28 1.88241 0.00043 0.00014 -0.00085 -0.00071 1.88170 A29 1.91018 -0.00014 0.00001 -0.00045 -0.00044 1.90974 D1 -0.00173 -0.00007 -0.00009 0.00114 0.00105 -0.00067 D2 -3.11043 -0.00007 -0.00003 -0.00042 -0.00045 -3.11088 D3 -3.12164 -0.00019 0.00000 0.00039 0.00039 -3.12124 D4 0.05284 -0.00020 0.00006 -0.00117 -0.00111 0.05173 D5 3.13957 -0.00003 0.00016 -0.00140 -0.00124 3.13832 D6 0.00054 0.00002 0.00014 -0.00110 -0.00096 -0.00042 D7 -0.02262 0.00008 0.00007 -0.00069 -0.00062 -0.02324 D8 3.12154 0.00013 0.00005 -0.00040 -0.00034 3.12120 D9 1.68115 0.00002 0.00123 0.00039 0.00162 1.68278 D10 -2.55953 0.00005 0.00116 -0.00005 0.00111 -2.55842 D11 -1.43904 -0.00010 0.00132 -0.00033 0.00098 -1.43805 D12 0.60346 -0.00007 0.00125 -0.00078 0.00047 0.60393 D13 0.00326 0.00007 -0.00002 -0.00052 -0.00054 0.00271 D14 -3.13597 0.00002 -0.00003 -0.00053 -0.00056 -3.13653 D15 3.11420 0.00006 -0.00008 0.00096 0.00088 3.11509 D16 -0.02502 0.00001 -0.00009 0.00095 0.00087 -0.02415 D17 -0.22720 -0.00024 -0.00152 0.00264 0.00112 -0.22608 D18 -2.24798 -0.00006 -0.00141 0.00254 0.00114 -2.24684 D19 1.90433 -0.00032 -0.00145 0.00224 0.00079 1.90511 D20 2.94644 -0.00024 -0.00146 0.00110 -0.00036 2.94608 D21 0.92567 -0.00007 -0.00134 0.00100 -0.00034 0.92532 D22 -1.20521 -0.00032 -0.00139 0.00069 -0.00070 -1.20591 D23 -0.00082 0.00003 -0.00007 0.00041 0.00034 -0.00048 D24 3.13870 -0.00001 -0.00007 0.00037 0.00030 3.13900 D25 -3.13985 0.00008 -0.00009 0.00071 0.00062 -3.13923 D26 -0.00033 0.00004 -0.00009 0.00067 0.00058 0.00025 D27 -0.00354 -0.00002 0.00008 -0.00016 -0.00008 -0.00363 D28 3.14126 -0.00003 0.00008 -0.00031 -0.00022 3.14103 D29 3.13568 0.00002 0.00009 -0.00016 -0.00007 3.13562 D30 -0.00270 0.00001 0.00009 -0.00030 -0.00020 -0.00291 D31 0.00230 -0.00003 -0.00004 0.00022 0.00019 0.00249 D32 -3.13722 0.00001 -0.00004 0.00026 0.00022 -3.13699 D33 3.14069 -0.00002 -0.00004 0.00036 0.00032 3.14102 D34 0.00117 0.00002 -0.00004 0.00041 0.00036 0.00154 D35 0.88514 -0.00023 -0.00033 0.00193 0.00160 0.88674 D36 0.84002 -0.00057 0.00149 -0.00339 -0.00190 0.83812 D37 2.95560 -0.00046 0.00143 -0.00336 -0.00193 2.95368 D38 -1.31528 -0.00037 0.00149 -0.00410 -0.00261 -1.31789 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000799 0.001200 YES Predicted change in Energy=-1.456187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457311 -0.491620 0.579017 2 6 0 -0.670091 0.805183 0.082511 3 1 0 -1.357000 -2.429335 0.929584 4 6 0 -1.515447 -1.421449 0.549306 5 6 0 -1.931326 1.151120 -0.434577 6 6 0 -2.972218 0.224985 -0.457340 7 6 0 -2.761633 -1.068219 0.036068 8 1 0 -2.097199 2.155153 -0.824633 9 1 0 -3.944142 0.504291 -0.859477 10 1 0 -3.570347 -1.796978 0.016652 11 8 0 1.572762 1.568035 0.781572 12 8 0 2.456335 -0.242762 -0.833099 13 16 0 2.268585 0.043114 0.590521 14 6 0 0.840117 -0.930847 1.166515 15 1 0 0.798549 -0.840084 2.271611 16 1 0 1.031242 -2.000835 0.951273 17 6 0 0.397023 1.865565 0.029624 18 1 0 0.057186 2.816701 0.492290 19 1 0 0.704717 2.055199 -1.022060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404811 0.000000 3 H 2.164965 3.413427 0.000000 4 C 1.408941 2.427018 1.088831 0.000000 5 C 2.428721 1.406331 3.874331 2.785514 0.000000 6 C 2.812884 2.434719 3.402632 2.417904 1.393449 7 C 2.436629 2.808264 2.150349 1.393257 2.415861 8 H 3.415388 2.163785 4.964142 3.875335 1.089835 9 H 3.901166 3.420130 4.301186 3.404658 2.156469 10 H 3.422164 3.897059 2.476333 2.155772 3.403128 11 O 2.899035 2.470024 4.958264 4.304416 3.732488 12 O 3.247358 3.422143 4.735997 4.367539 4.620962 13 S 2.777874 3.078090 4.401458 4.057776 4.462931 14 C 1.490434 2.543540 2.670005 2.484013 3.818243 15 H 2.136232 3.107405 2.995520 2.942600 4.329037 16 H 2.152230 3.394558 2.426475 2.642516 4.542269 17 C 2.566718 1.505303 4.725748 3.838238 2.479339 18 H 3.349211 2.177855 5.450875 4.520878 2.754527 19 H 3.224911 2.161646 5.307602 4.414227 2.848020 6 7 8 9 10 6 C 0.000000 7 C 1.400063 0.000000 8 H 2.150839 3.401824 0.000000 9 H 1.088284 2.161739 2.477450 0.000000 10 H 2.161195 1.088799 4.300845 2.490615 0.000000 11 O 4.898523 5.127631 4.048853 5.853275 6.193544 12 O 5.461608 5.353879 5.146332 6.443981 6.281604 13 S 5.347626 5.181272 5.052073 6.396339 6.148853 14 C 4.301948 3.777485 4.702754 5.390121 4.639457 15 H 4.774958 4.210059 5.190715 5.839878 5.008766 16 H 4.792302 4.011642 5.496656 5.857381 4.699967 17 C 3.778944 4.310945 2.652312 4.635654 5.399483 18 H 4.098301 4.821461 2.610231 4.815095 5.888230 19 H 4.145895 4.784450 2.810641 4.903432 5.847595 11 12 13 14 15 11 O 0.000000 12 O 2.582024 0.000000 13 S 1.687025 1.464127 0.000000 14 C 2.632368 2.661592 1.822331 0.000000 15 H 2.935756 3.569912 2.401481 1.109596 0.000000 16 H 3.613707 2.881960 2.416380 1.108031 1.773353 17 C 1.426994 3.070847 2.671830 3.051028 3.536703 18 H 1.984898 4.107661 3.548622 3.887374 4.133724 19 H 2.060078 2.895600 3.015724 3.704682 4.386313 16 17 18 19 16 H 0.000000 17 C 4.025012 0.000000 18 H 4.936406 1.110949 0.000000 19 H 4.522398 1.112060 1.814508 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.557870 -0.650803 0.248903 2 6 0 -0.662708 0.742519 0.103448 3 1 0 -1.642131 -2.524651 0.236931 4 6 0 -1.716231 -1.443775 0.128448 5 6 0 -1.917949 1.319430 -0.159822 6 6 0 -3.058167 0.526723 -0.274798 7 6 0 -2.955369 -0.862158 -0.131211 8 1 0 -2.000777 2.399696 -0.277740 9 1 0 -4.024321 0.984476 -0.478193 10 1 0 -3.842503 -1.486493 -0.224389 11 8 0 1.710913 1.100281 0.685637 12 8 0 2.216437 -0.325065 -1.407132 13 16 0 2.200603 -0.386109 0.055636 14 6 0 0.728872 -1.338470 0.553540 15 1 0 0.804082 -1.521812 1.645297 16 1 0 0.771044 -2.334202 0.069317 17 6 0 0.512029 1.681100 0.174131 18 1 0 0.332494 2.514261 0.886745 19 1 0 0.738029 2.097342 -0.832022 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1453628 0.7377244 0.6163483 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1462913449 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000125 0.000011 -0.000051 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780070675185E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106702 -0.000069551 0.000017376 2 6 0.000158243 -0.000160102 0.000016199 3 1 -0.000004472 -0.000001676 -0.000011102 4 6 0.000015049 0.000052531 0.000020661 5 6 0.000044905 0.000077807 0.000002109 6 6 -0.000037020 -0.000052237 -0.000004396 7 6 -0.000016998 0.000035669 -0.000009787 8 1 -0.000019286 -0.000002560 -0.000010754 9 1 0.000008295 0.000009058 0.000007101 10 1 0.000006072 -0.000004766 0.000008062 11 8 0.000061824 0.000127134 0.000077657 12 8 -0.000096266 -0.000000649 0.000224280 13 16 0.000225496 0.000118113 -0.000233436 14 6 -0.000176397 -0.000123730 -0.000060792 15 1 0.000038912 0.000016745 -0.000000810 16 1 -0.000011007 -0.000045748 0.000013651 17 6 -0.000082421 -0.000087608 -0.000117477 18 1 -0.000017858 0.000070150 -0.000007099 19 1 0.000009631 0.000041420 0.000068558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233436 RMS 0.000082180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000849888 RMS 0.000179182 Search for a local minimum. Step number 48 out of a maximum of 96 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 36 38 41 42 43 45 44 46 47 48 DE= -1.50D-06 DEPred=-1.46D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 3.2281D-01 1.8952D-02 Trust test= 1.03D+00 RLast= 6.32D-03 DXMaxT set to 1.92D-01 ITU= 1 1 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 0 ITU= -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 0 ITU= 1 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00050 0.01171 0.01516 0.01797 0.01967 Eigenvalues --- 0.01982 0.02091 0.02108 0.02131 0.02144 Eigenvalues --- 0.02623 0.05180 0.05707 0.07161 0.09802 Eigenvalues --- 0.10642 0.11587 0.13743 0.15770 0.15969 Eigenvalues --- 0.16000 0.16004 0.17159 0.17714 0.21991 Eigenvalues --- 0.22555 0.22639 0.24614 0.24950 0.27374 Eigenvalues --- 0.31532 0.33804 0.34731 0.34799 0.34822 Eigenvalues --- 0.34908 0.35032 0.35091 0.35728 0.37429 Eigenvalues --- 0.38440 0.39582 0.40748 0.42554 0.47238 Eigenvalues --- 0.47361 0.49011 0.91197 1.00193 1.16100 Eigenvalues --- 8.53279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 RFO step: Lambda=-1.28842879D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97825 0.19851 -0.17676 Iteration 1 RMS(Cart)= 0.00855352 RMS(Int)= 0.00003445 Iteration 2 RMS(Cart)= 0.00004867 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 0.00019 0.00011 -0.00008 0.00002 2.65473 R2 2.66251 -0.00001 0.00000 -0.00009 -0.00009 2.66242 R3 2.81651 -0.00010 0.00011 -0.00005 0.00005 2.81657 R4 2.65758 0.00007 -0.00017 0.00010 -0.00007 2.65751 R5 2.84461 0.00026 -0.00008 -0.00005 -0.00013 2.84448 R6 2.05759 0.00000 -0.00002 0.00000 -0.00001 2.05758 R7 2.63287 -0.00004 0.00006 0.00009 0.00015 2.63302 R8 2.63324 0.00000 0.00004 0.00016 0.00020 2.63343 R9 2.05949 0.00000 0.00003 0.00003 0.00006 2.05955 R10 2.64574 -0.00011 -0.00007 -0.00013 -0.00020 2.64554 R11 2.05656 -0.00001 0.00002 -0.00005 -0.00003 2.05653 R12 2.05753 0.00000 -0.00001 0.00000 -0.00001 2.05753 R13 3.18802 -0.00005 0.00030 0.00025 0.00055 3.18857 R14 2.69663 0.00014 -0.00010 0.00045 0.00035 2.69697 R15 2.76680 -0.00023 0.00028 -0.00025 0.00002 2.76682 R16 2.09683 0.00000 0.00007 0.00000 0.00007 2.09690 R17 2.09387 0.00004 0.00001 0.00016 0.00017 2.09404 R18 2.09939 0.00006 -0.00006 0.00026 0.00020 2.09959 R19 2.10149 -0.00006 0.00005 -0.00026 -0.00022 2.10127 A1 2.08060 -0.00001 -0.00003 -0.00034 -0.00036 2.08023 A2 2.14505 0.00027 0.00055 0.00040 0.00095 2.14599 A3 2.05736 -0.00025 -0.00053 -0.00005 -0.00059 2.05677 A4 2.08617 -0.00017 -0.00001 0.00025 0.00024 2.08641 A5 2.15954 0.00083 -0.00050 0.00068 0.00018 2.15972 A6 2.03708 -0.00065 0.00050 -0.00091 -0.00040 2.03667 A7 2.08775 -0.00004 0.00004 0.00000 0.00005 2.08780 A8 2.10853 0.00009 0.00001 0.00024 0.00025 2.10878 A9 2.08690 -0.00005 -0.00005 -0.00024 -0.00029 2.08661 A10 2.10882 0.00013 0.00005 -0.00004 0.00002 2.10883 A11 2.08830 -0.00004 -0.00004 0.00029 0.00025 2.08855 A12 2.08607 -0.00009 -0.00001 -0.00026 -0.00027 2.08580 A13 2.08955 -0.00001 0.00000 -0.00017 -0.00016 2.08938 A14 2.09738 0.00000 -0.00002 -0.00007 -0.00009 2.09729 A15 2.09626 0.00002 0.00002 0.00024 0.00025 2.09651 A16 2.09270 -0.00002 -0.00002 0.00005 0.00003 2.09273 A17 2.09582 0.00000 0.00000 -0.00018 -0.00018 2.09563 A18 2.09467 0.00002 0.00002 0.00014 0.00016 2.09482 A19 2.05853 0.00033 -0.00117 -0.00113 -0.00230 2.05623 A20 1.91718 0.00004 -0.00053 -0.00057 -0.00111 1.91607 A21 1.91332 0.00006 -0.00018 -0.00028 -0.00047 1.91285 A22 1.93709 -0.00002 -0.00037 -0.00062 -0.00099 1.93610 A23 1.85347 -0.00001 0.00004 -0.00004 -0.00001 1.85346 A24 2.00281 0.00085 -0.00075 -0.00108 -0.00183 2.00098 A25 1.95154 -0.00023 0.00018 0.00032 0.00050 1.95205 A26 1.92783 -0.00011 0.00000 0.00106 0.00106 1.92889 A27 1.78349 -0.00029 -0.00013 0.00011 -0.00002 1.78347 A28 1.88170 -0.00027 0.00067 0.00006 0.00073 1.88243 A29 1.90974 0.00002 0.00006 -0.00057 -0.00051 1.90923 D1 -0.00067 -0.00002 -0.00043 0.00067 0.00024 -0.00044 D2 -3.11088 -0.00005 -0.00012 -0.00031 -0.00043 -3.11131 D3 -3.12124 -0.00003 -0.00001 0.00052 0.00050 -3.12074 D4 0.05173 -0.00006 0.00030 -0.00046 -0.00016 0.05157 D5 3.13832 0.00000 0.00074 -0.00092 -0.00018 3.13814 D6 -0.00042 0.00001 0.00064 -0.00070 -0.00006 -0.00048 D7 -0.02324 0.00002 0.00035 -0.00077 -0.00042 -0.02366 D8 3.12120 0.00003 0.00025 -0.00055 -0.00029 3.12091 D9 1.68278 -0.00003 0.00554 0.00663 0.01217 1.69495 D10 -2.55842 -0.00002 0.00525 0.00603 0.01129 -2.54713 D11 -1.43805 -0.00004 0.00595 0.00648 0.01243 -1.42562 D12 0.60393 -0.00003 0.00566 0.00588 0.01155 0.61548 D13 0.00271 0.00001 -0.00007 -0.00030 -0.00037 0.00235 D14 -3.13653 0.00000 -0.00011 -0.00038 -0.00049 -3.13702 D15 3.11509 0.00006 -0.00037 0.00064 0.00026 3.11535 D16 -0.02415 0.00004 -0.00042 0.00056 0.00014 -0.02402 D17 -0.22608 -0.00006 -0.00695 -0.00628 -0.01323 -0.23931 D18 -2.24684 -0.00010 -0.00641 -0.00592 -0.01233 -2.25917 D19 1.90511 0.00011 -0.00660 -0.00617 -0.01278 1.89234 D20 2.94608 -0.00009 -0.00664 -0.00725 -0.01389 2.93219 D21 0.92532 -0.00013 -0.00610 -0.00689 -0.01299 0.91233 D22 -1.20591 0.00008 -0.00629 -0.00714 -0.01343 -1.21934 D23 -0.00048 0.00000 -0.00034 0.00034 0.00000 -0.00048 D24 3.13900 0.00000 -0.00032 0.00034 0.00001 3.13901 D25 -3.13923 0.00002 -0.00044 0.00056 0.00013 -3.13910 D26 0.00025 0.00001 -0.00042 0.00056 0.00014 0.00039 D27 -0.00363 0.00000 0.00037 -0.00006 0.00031 -0.00331 D28 3.14103 -0.00001 0.00039 -0.00036 0.00003 3.14107 D29 3.13562 0.00002 0.00042 0.00002 0.00044 3.13606 D30 -0.00291 0.00001 0.00044 -0.00028 0.00016 -0.00275 D31 0.00249 -0.00001 -0.00017 0.00004 -0.00013 0.00236 D32 -3.13699 -0.00001 -0.00019 0.00005 -0.00014 -3.13713 D33 3.14102 0.00000 -0.00019 0.00034 0.00015 3.14117 D34 0.00154 0.00001 -0.00021 0.00035 0.00014 0.00168 D35 0.88674 -0.00021 -0.00153 -0.00105 -0.00258 0.88417 D36 0.83812 0.00014 0.00680 0.00590 0.01270 0.85083 D37 2.95368 0.00013 0.00654 0.00579 0.01233 2.96601 D38 -1.31789 -0.00009 0.00681 0.00523 0.01203 -1.30586 Item Value Threshold Converged? Maximum Force 0.000850 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.030277 0.001800 NO RMS Displacement 0.008572 0.001200 NO Predicted change in Energy=-1.258393D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457382 -0.492463 0.577099 2 6 0 -0.670227 0.804245 0.080335 3 1 0 -1.358495 -2.429013 0.930307 4 6 0 -1.516604 -1.421064 0.550075 5 6 0 -1.932274 1.151302 -0.433906 6 6 0 -2.974212 0.226129 -0.454100 7 6 0 -2.763686 -1.066922 0.039437 8 1 0 -2.098362 2.155419 -0.823746 9 1 0 -3.946722 0.506396 -0.854100 10 1 0 -3.572990 -1.795077 0.022288 11 8 0 1.566471 1.571687 0.789249 12 8 0 2.468938 -0.232084 -0.821647 13 16 0 2.269747 0.049481 0.601290 14 6 0 0.840385 -0.933604 1.162481 15 1 0 0.795982 -0.854257 2.268382 16 1 0 1.033992 -2.001068 0.936731 17 6 0 0.397258 1.864022 0.024843 18 1 0 0.054832 2.819744 0.476268 19 1 0 0.713150 2.044342 -1.025927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404823 0.000000 3 H 2.164944 3.413227 0.000000 4 C 1.408893 2.426728 1.088823 0.000000 5 C 2.428868 1.406291 3.874139 2.785331 0.000000 6 C 2.813215 2.434787 3.402485 2.417899 1.393553 7 C 2.436826 2.808115 2.150233 1.393335 2.415744 8 H 3.415619 2.163932 4.963982 3.875185 1.089867 9 H 3.901479 3.420132 4.301122 3.404744 2.156495 10 H 3.422225 3.896906 2.475957 2.155729 3.403118 11 O 2.898569 2.468672 4.957915 4.303384 3.730153 12 O 3.253865 3.426646 4.748166 4.379480 4.629769 13 S 2.780562 3.079693 4.406282 4.062214 4.465716 14 C 1.490462 2.544230 2.669312 2.483557 3.818759 15 H 2.135944 3.112546 2.985309 2.936307 4.332206 16 H 2.151609 3.392279 2.430467 2.644135 4.540355 17 C 2.566792 1.505234 4.725747 3.838037 2.478939 18 H 3.353095 2.178235 5.454639 4.523197 2.749673 19 H 3.221059 2.162265 5.303722 4.411874 2.854168 6 7 8 9 10 6 C 0.000000 7 C 1.399957 0.000000 8 H 2.150793 3.401650 0.000000 9 H 1.088267 2.161784 2.477223 0.000000 10 H 2.161192 1.088795 4.300780 2.490885 0.000000 11 O 4.896350 5.125888 4.046417 5.850704 6.191719 12 O 5.474754 5.368312 5.153678 6.458103 6.297624 13 S 5.352024 5.186278 5.054312 6.400892 6.154284 14 C 4.302263 3.777345 4.703551 5.390417 4.638971 15 H 4.774255 4.205313 5.195828 5.839051 5.001799 16 H 4.791714 4.012496 5.494297 5.856788 4.701374 17 C 3.778742 4.310709 2.652005 4.635283 5.399248 18 H 4.094818 4.820896 2.601462 4.809770 5.887593 19 H 4.150847 4.785745 2.820960 4.910113 5.849007 11 12 13 14 15 11 O 0.000000 12 O 2.581283 0.000000 13 S 1.687316 1.464139 0.000000 14 C 2.634954 2.661029 1.823312 0.000000 15 H 2.943924 3.568495 2.401650 1.109632 0.000000 16 H 3.615227 2.877546 2.417512 1.108119 1.773448 17 C 1.427178 3.066278 2.670405 3.052424 3.547040 18 H 1.985108 4.101968 3.549061 3.895587 4.154427 19 H 2.060686 2.882124 3.008372 3.697767 4.388760 16 17 18 19 16 H 0.000000 17 C 4.021927 0.000000 18 H 4.940750 1.111055 0.000000 19 H 4.507806 1.111945 1.814172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559248 -0.652394 0.242939 2 6 0 -0.663562 0.741194 0.099553 3 1 0 -1.645561 -2.525036 0.231992 4 6 0 -1.718825 -1.443929 0.125331 5 6 0 -1.919131 1.319654 -0.158488 6 6 0 -3.060564 0.528135 -0.270817 7 6 0 -2.958418 -0.860909 -0.129385 8 1 0 -2.001660 2.400199 -0.274343 9 1 0 -4.026919 0.987188 -0.470199 10 1 0 -3.846276 -1.484539 -0.220319 11 8 0 1.706219 1.099248 0.691396 12 8 0 2.228842 -0.318916 -1.401138 13 16 0 2.202481 -0.385235 0.061261 14 6 0 0.727311 -1.342598 0.542712 15 1 0 0.799380 -1.538677 1.632503 16 1 0 0.770216 -2.332742 0.047028 17 6 0 0.511800 1.679054 0.167922 18 1 0 0.330303 2.518638 0.872621 19 1 0 0.744156 2.086829 -0.840122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1498032 0.7365846 0.6152474 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1052929626 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000828 0.000491 -0.000057 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) = -0.780078636719E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042697 0.000024387 -0.000037076 2 6 0.000077501 -0.000045946 -0.000014498 3 1 0.000003382 -0.000007161 0.000004413 4 6 -0.000048936 0.000003426 0.000005008 5 6 -0.000045962 0.000004055 -0.000022937 6 6 0.000014468 0.000025254 -0.000003905 7 6 0.000024421 -0.000015851 0.000007609 8 1 0.000005235 -0.000017627 -0.000005615 9 1 0.000003040 -0.000001823 0.000005039 10 1 -0.000002545 -0.000000768 0.000004800 11 8 0.000041338 0.000027759 0.000018082 12 8 -0.000027559 0.000011704 0.000137629 13 16 -0.000172346 -0.000081425 -0.000096652 14 6 0.000031634 0.000087318 -0.000021662 15 1 0.000045879 0.000001424 -0.000019318 16 1 0.000065463 0.000019555 -0.000016947 17 6 0.000050670 -0.000043975 0.000059604 18 1 0.000004172 0.000005345 -0.000013061 19 1 -0.000027158 0.000004349 0.000009486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172346 RMS 0.000044615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552391 RMS 0.000129417 Search for a local minimum. Step number 49 out of a maximum of 96 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 36 38 41 42 43 45 44 46 47 48 49 DE= -7.96D-07 DEPred=-1.26D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 3.2281D-01 1.3677D-01 Trust test= 6.33D-01 RLast= 4.56D-02 DXMaxT set to 1.92D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 1 ITU= 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 0 ITU= 0 1 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.01110 0.01455 0.01789 0.01966 Eigenvalues --- 0.01979 0.02092 0.02107 0.02132 0.02146 Eigenvalues --- 0.02620 0.05162 0.05687 0.07187 0.09440 Eigenvalues --- 0.10167 0.11325 0.13570 0.15751 0.15931 Eigenvalues --- 0.15999 0.16002 0.17114 0.17866 0.20748 Eigenvalues --- 0.22010 0.22615 0.24273 0.24971 0.27462 Eigenvalues --- 0.31367 0.33805 0.34623 0.34801 0.34842 Eigenvalues --- 0.34915 0.35045 0.35114 0.35689 0.37297 Eigenvalues --- 0.38442 0.39572 0.40808 0.42841 0.47083 Eigenvalues --- 0.47318 0.48893 0.89744 0.95184 1.14617 Eigenvalues --- 6.92029 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 RFO step: Lambda=-6.83311253D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.75097 0.41396 -0.15158 -0.01335 Iteration 1 RMS(Cart)= 0.00212208 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65473 -0.00019 0.00000 -0.00002 -0.00002 2.65471 R2 2.66242 0.00000 0.00000 -0.00004 -0.00004 2.66238 R3 2.81657 0.00007 -0.00003 0.00000 -0.00003 2.81653 R4 2.65751 0.00000 0.00001 0.00004 0.00005 2.65756 R5 2.84448 -0.00015 0.00001 0.00003 0.00003 2.84451 R6 2.05758 0.00001 0.00000 0.00001 0.00001 2.05759 R7 2.63302 0.00001 -0.00001 -0.00003 -0.00004 2.63298 R8 2.63343 0.00000 -0.00001 0.00000 -0.00001 2.63342 R9 2.05955 -0.00002 0.00000 -0.00003 -0.00003 2.05952 R10 2.64554 0.00007 0.00002 -0.00002 0.00000 2.64554 R11 2.05653 -0.00001 0.00000 -0.00002 -0.00002 2.05651 R12 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18857 -0.00002 -0.00010 0.00006 -0.00004 3.18852 R14 2.69697 -0.00009 0.00000 -0.00007 -0.00007 2.69690 R15 2.76682 -0.00014 -0.00003 -0.00018 -0.00022 2.76660 R16 2.09690 -0.00002 -0.00002 0.00002 0.00000 2.09690 R17 2.09404 0.00000 -0.00004 -0.00002 -0.00006 2.09398 R18 2.09959 0.00000 -0.00001 0.00009 0.00008 2.09967 R19 2.10127 -0.00002 0.00002 -0.00010 -0.00008 2.10119 A1 2.08023 0.00004 0.00005 0.00006 0.00011 2.08034 A2 2.14599 -0.00031 -0.00020 -0.00032 -0.00052 2.14547 A3 2.05677 0.00028 0.00016 0.00025 0.00041 2.05718 A4 2.08641 0.00010 -0.00002 -0.00005 -0.00007 2.08634 A5 2.15972 -0.00048 0.00003 0.00016 0.00019 2.15991 A6 2.03667 0.00038 0.00000 -0.00010 -0.00010 2.03657 A7 2.08780 0.00003 0.00000 0.00001 0.00000 2.08780 A8 2.10878 -0.00007 -0.00003 -0.00002 -0.00006 2.10872 A9 2.08661 0.00004 0.00003 0.00002 0.00005 2.08666 A10 2.10883 -0.00009 -0.00001 -0.00001 -0.00002 2.10882 A11 2.08855 0.00005 -0.00002 0.00006 0.00004 2.08860 A12 2.08580 0.00005 0.00002 -0.00005 -0.00002 2.08577 A13 2.08938 0.00001 0.00002 0.00002 0.00003 2.08942 A14 2.09729 0.00000 0.00001 -0.00002 -0.00001 2.09728 A15 2.09651 -0.00001 -0.00002 0.00000 -0.00002 2.09649 A16 2.09273 0.00001 0.00000 0.00000 0.00000 2.09273 A17 2.09563 -0.00001 0.00002 -0.00002 -0.00001 2.09563 A18 2.09482 -0.00001 -0.00002 0.00002 0.00000 2.09483 A19 2.05623 -0.00041 0.00050 -0.00034 0.00016 2.05639 A20 1.91607 0.00003 0.00024 0.00014 0.00038 1.91645 A21 1.91285 0.00008 0.00006 0.00042 0.00048 1.91333 A22 1.93610 0.00009 0.00015 0.00046 0.00061 1.93671 A23 1.85346 -0.00002 -0.00001 0.00011 0.00010 1.85356 A24 2.00098 -0.00055 0.00032 0.00013 0.00045 2.00143 A25 1.95205 0.00022 -0.00010 -0.00005 -0.00015 1.95189 A26 1.92889 0.00002 -0.00006 0.00003 -0.00003 1.92885 A27 1.78347 0.00013 0.00003 0.00011 0.00014 1.78360 A28 1.88243 0.00024 -0.00025 0.00007 -0.00018 1.88226 A29 1.90923 -0.00004 0.00006 -0.00031 -0.00025 1.90898 D1 -0.00044 -0.00003 0.00008 -0.00051 -0.00042 -0.00086 D2 -3.11131 -0.00002 0.00002 -0.00089 -0.00087 -3.11218 D3 -3.12074 -0.00006 -0.00006 -0.00033 -0.00040 -3.12114 D4 0.05157 -0.00005 -0.00012 -0.00072 -0.00084 0.05073 D5 3.13814 0.00000 -0.00011 0.00027 0.00017 3.13831 D6 -0.00048 0.00001 -0.00010 0.00027 0.00018 -0.00030 D7 -0.02366 0.00002 0.00003 0.00010 0.00013 -0.02353 D8 3.12091 0.00003 0.00003 0.00010 0.00014 3.12105 D9 1.69495 -0.00001 -0.00234 -0.00017 -0.00252 1.69243 D10 -2.54713 0.00007 -0.00223 0.00049 -0.00174 -2.54887 D11 -1.42562 -0.00004 -0.00248 0.00000 -0.00248 -1.42811 D12 0.61548 0.00004 -0.00237 0.00067 -0.00170 0.61378 D13 0.00235 0.00003 0.00000 0.00038 0.00037 0.00272 D14 -3.13702 0.00002 0.00002 0.00029 0.00032 -3.13670 D15 3.11535 0.00001 0.00005 0.00074 0.00079 3.11614 D16 -0.02402 0.00000 0.00008 0.00066 0.00073 -0.02328 D17 -0.23931 -0.00005 0.00296 0.00081 0.00376 -0.23555 D18 -2.25917 0.00000 0.00278 0.00061 0.00339 -2.25578 D19 1.89234 -0.00012 0.00281 0.00102 0.00383 1.89617 D20 2.93219 -0.00003 0.00290 0.00043 0.00333 2.93552 D21 0.91233 0.00001 0.00272 0.00024 0.00296 0.91529 D22 -1.21934 -0.00010 0.00275 0.00065 0.00340 -1.21594 D23 -0.00048 0.00001 0.00003 0.00010 0.00013 -0.00035 D24 3.13901 0.00000 0.00002 0.00006 0.00008 3.13910 D25 -3.13910 0.00002 0.00004 0.00010 0.00014 -3.13896 D26 0.00039 0.00001 0.00003 0.00006 0.00009 0.00048 D27 -0.00331 -0.00001 -0.00006 0.00000 -0.00007 -0.00338 D28 3.14107 -0.00001 -0.00002 -0.00015 -0.00017 3.14090 D29 3.13606 0.00000 -0.00009 0.00008 -0.00001 3.13605 D30 -0.00275 0.00000 -0.00004 -0.00007 -0.00011 -0.00286 D31 0.00236 -0.00001 0.00005 -0.00024 -0.00019 0.00218 D32 -3.13713 0.00000 0.00006 -0.00020 -0.00014 -3.13727 D33 3.14117 -0.00001 0.00000 -0.00008 -0.00008 3.14109 D34 0.00168 0.00000 0.00001 -0.00005 -0.00004 0.00164 D35 0.88417 -0.00004 0.00079 -0.00056 0.00023 0.88440 D36 0.85083 -0.00025 -0.00297 -0.00023 -0.00319 0.84763 D37 2.96601 -0.00019 -0.00290 -0.00015 -0.00304 2.96296 D38 -1.30586 -0.00008 -0.00292 -0.00041 -0.00333 -1.30919 Item Value Threshold Converged? Maximum Force 0.000552 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008018 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-3.175176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457407 -0.492538 0.577481 2 6 0 -0.669973 0.804147 0.080568 3 1 0 -1.358621 -2.429021 0.930712 4 6 0 -1.516581 -1.421152 0.550194 5 6 0 -1.931718 1.151023 -0.434609 6 6 0 -2.973617 0.225825 -0.455133 7 6 0 -2.763398 -1.067083 0.038914 8 1 0 -2.097620 2.154993 -0.824863 9 1 0 -3.945914 0.505985 -0.855703 10 1 0 -3.572734 -1.795200 0.021617 11 8 0 1.567855 1.570867 0.787883 12 8 0 2.465296 -0.234406 -0.824506 13 16 0 2.269220 0.047971 0.598583 14 6 0 0.840388 -0.933021 1.163252 15 1 0 0.797093 -0.851170 2.269014 16 1 0 1.034214 -2.000863 0.939632 17 6 0 0.397155 1.864371 0.026278 18 1 0 0.054878 2.818863 0.480511 19 1 0 0.711286 2.047626 -1.024465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404813 0.000000 3 H 2.164930 3.413262 0.000000 4 C 1.408871 2.426778 1.088828 0.000000 5 C 2.428830 1.406318 3.874179 2.785366 0.000000 6 C 2.813121 2.434791 3.402497 2.417886 1.393546 7 C 2.436750 2.808143 2.150250 1.393314 2.415764 8 H 3.415595 2.163970 4.964005 3.875203 1.089851 9 H 3.901378 3.420131 4.301119 3.404712 2.156475 10 H 3.422159 3.896935 2.475980 2.155706 3.403132 11 O 2.898896 2.469014 4.958202 4.303768 3.730652 12 O 3.251829 3.424568 4.745468 4.376472 4.626572 13 S 2.779764 3.078798 4.405341 4.061151 4.464537 14 C 1.490444 2.543845 2.669781 2.483830 3.818504 15 H 2.136276 3.111536 2.987937 2.938080 4.331832 16 H 2.152005 3.392687 2.430855 2.644670 4.540889 17 C 2.566929 1.505252 4.725882 3.838168 2.478896 18 H 3.352197 2.178175 5.453527 4.522397 2.750581 19 H 3.222500 2.162224 5.305431 4.413089 2.852594 6 7 8 9 10 6 C 0.000000 7 C 1.399959 0.000000 8 H 2.150759 3.401639 0.000000 9 H 1.088259 2.161765 2.477170 0.000000 10 H 2.161197 1.088796 4.300758 2.490865 0.000000 11 O 4.896856 5.126352 4.046957 5.851239 6.192190 12 O 5.470835 5.364521 5.150673 6.453896 6.293632 13 S 5.350635 5.184961 5.053220 6.399423 6.152933 14 C 4.302177 3.777483 4.703225 5.390325 4.639216 15 H 4.774846 4.206788 5.195041 5.839679 5.003736 16 H 4.792308 4.013115 5.494812 5.857404 4.702022 17 C 3.778716 4.310763 2.651943 4.635229 5.399305 18 H 4.095249 4.820609 2.603453 4.810531 5.887252 19 H 4.149893 4.785981 2.818035 4.908630 5.849309 11 12 13 14 15 11 O 0.000000 12 O 2.581513 0.000000 13 S 1.687293 1.464024 0.000000 14 C 2.634306 2.660747 1.822843 0.000000 15 H 2.941783 3.568356 2.401240 1.109632 0.000000 16 H 3.614561 2.877594 2.416459 1.108088 1.773493 17 C 1.427139 3.066905 2.670481 3.051978 3.544571 18 H 1.985214 4.103126 3.548957 3.893559 4.149551 19 H 2.060489 2.885170 3.009994 3.699599 4.388324 16 17 18 19 16 H 0.000000 17 C 4.022448 0.000000 18 H 4.939600 1.111097 0.000000 19 H 4.511343 1.111900 1.814010 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558935 -0.652244 0.244196 2 6 0 -0.663057 0.741289 0.100230 3 1 0 -1.645214 -2.524892 0.233608 4 6 0 -1.718419 -1.443838 0.126326 5 6 0 -1.918429 1.319628 -0.159183 6 6 0 -3.059786 0.528058 -0.271836 7 6 0 -2.957811 -0.860903 -0.129445 8 1 0 -2.000882 2.400080 -0.275801 9 1 0 -4.025991 0.987013 -0.472122 10 1 0 -3.845652 -1.484540 -0.220504 11 8 0 1.707469 1.099260 0.690564 12 8 0 2.225283 -0.320053 -1.402670 13 16 0 2.201845 -0.385517 0.059701 14 6 0 0.727755 -1.341747 0.544924 15 1 0 0.801014 -1.535178 1.635108 16 1 0 0.771194 -2.332937 0.051451 17 6 0 0.512046 1.679407 0.169871 18 1 0 0.330635 2.517271 0.876703 19 1 0 0.743172 2.089907 -0.837299 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487839 0.7369304 0.6155799 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1214428898 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000136 0.000045 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780081582823E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022762 0.000022876 0.000003398 2 6 0.000046177 -0.000019126 -0.000009455 3 1 0.000005126 -0.000003987 0.000003706 4 6 -0.000015483 -0.000010517 0.000008774 5 6 -0.000033614 -0.000001939 -0.000012792 6 6 0.000010603 0.000026777 -0.000000241 7 6 0.000010576 -0.000020232 -0.000000969 8 1 0.000007658 -0.000009624 -0.000005079 9 1 -0.000000916 -0.000001208 -0.000000529 10 1 -0.000004015 -0.000000062 0.000003722 11 8 0.000030562 0.000038234 0.000012085 12 8 -0.000015276 0.000003140 0.000043047 13 16 0.000006170 0.000051033 -0.000050965 14 6 -0.000016957 -0.000009812 -0.000000556 15 1 0.000001940 -0.000004692 -0.000018457 16 1 -0.000018929 -0.000029928 -0.000000621 17 6 0.000011558 -0.000016092 0.000040783 18 1 0.000008778 -0.000012683 -0.000003245 19 1 -0.000011196 -0.000002155 -0.000012607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051033 RMS 0.000019403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202696 RMS 0.000041490 Search for a local minimum. Step number 50 out of a maximum of 96 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 36 38 41 42 43 45 44 46 47 48 49 50 DE= -2.95D-07 DEPred=-3.18D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.12D-02 DXMaxT set to 1.92D-01 ITU= 0 1 1 1 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 1 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 1 ITU= 0 0 1 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00064 0.00941 0.01557 0.01796 0.01958 Eigenvalues --- 0.01976 0.02095 0.02109 0.02130 0.02154 Eigenvalues --- 0.02598 0.05182 0.05625 0.07378 0.09854 Eigenvalues --- 0.10463 0.11663 0.13430 0.15662 0.15950 Eigenvalues --- 0.15989 0.16000 0.17033 0.18184 0.20677 Eigenvalues --- 0.22002 0.22640 0.23340 0.24972 0.27532 Eigenvalues --- 0.31372 0.33794 0.34659 0.34813 0.34882 Eigenvalues --- 0.34916 0.35047 0.35112 0.35693 0.37342 Eigenvalues --- 0.38723 0.39641 0.40504 0.42007 0.46697 Eigenvalues --- 0.47325 0.48747 0.86135 0.93372 1.13569 Eigenvalues --- 8.91698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-8.05231069D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12907 -0.03270 -0.10063 -0.00220 0.00646 Iteration 1 RMS(Cart)= 0.00069220 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 0.00004 0.00000 0.00000 0.00000 2.65471 R2 2.66238 0.00002 -0.00001 -0.00002 -0.00003 2.66235 R3 2.81653 -0.00002 0.00000 -0.00002 -0.00003 2.81650 R4 2.65756 0.00003 0.00001 0.00002 0.00002 2.65758 R5 2.84451 0.00006 0.00000 0.00000 0.00000 2.84451 R6 2.05759 0.00001 0.00000 0.00002 0.00002 2.05761 R7 2.63298 -0.00002 0.00001 0.00003 0.00003 2.63301 R8 2.63342 -0.00002 0.00001 0.00002 0.00003 2.63345 R9 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R10 2.64554 0.00000 -0.00002 0.00001 -0.00001 2.64553 R11 2.05651 0.00000 -0.00001 0.00000 0.00000 2.05651 R12 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R13 3.18852 -0.00005 0.00004 0.00003 0.00006 3.18859 R14 2.69690 0.00000 0.00003 0.00000 0.00002 2.69693 R15 2.76660 -0.00004 -0.00003 -0.00004 -0.00007 2.76653 R16 2.09690 -0.00002 0.00000 -0.00006 -0.00006 2.09684 R17 2.09398 0.00003 0.00001 0.00007 0.00008 2.09406 R18 2.09967 -0.00001 0.00003 -0.00006 -0.00003 2.09964 R19 2.10119 0.00001 -0.00003 0.00004 0.00001 2.10120 A1 2.08034 0.00001 -0.00002 0.00008 0.00006 2.08040 A2 2.14547 0.00008 0.00000 -0.00005 -0.00005 2.14543 A3 2.05718 -0.00010 0.00001 -0.00002 0.00000 2.05718 A4 2.08634 -0.00005 0.00001 -0.00007 -0.00005 2.08628 A5 2.15991 0.00018 0.00006 0.00005 0.00010 2.16001 A6 2.03657 -0.00013 -0.00007 0.00002 -0.00005 2.03652 A7 2.08780 -0.00001 0.00000 0.00001 0.00001 2.08781 A8 2.10872 0.00001 0.00002 -0.00003 -0.00001 2.10871 A9 2.08666 0.00000 -0.00002 0.00002 0.00000 2.08666 A10 2.10882 0.00003 0.00000 0.00002 0.00001 2.10883 A11 2.08860 -0.00002 0.00003 -0.00001 0.00002 2.08862 A12 2.08577 -0.00001 -0.00003 -0.00001 -0.00003 2.08574 A13 2.08942 0.00000 -0.00001 0.00002 0.00001 2.08943 A14 2.09728 0.00000 -0.00001 -0.00004 -0.00005 2.09723 A15 2.09649 0.00000 0.00002 0.00001 0.00003 2.09652 A16 2.09273 -0.00001 0.00000 -0.00002 -0.00002 2.09271 A17 2.09563 0.00001 -0.00002 -0.00002 -0.00004 2.09559 A18 2.09483 0.00000 0.00001 0.00004 0.00006 2.09488 A19 2.05639 0.00000 -0.00016 -0.00030 -0.00046 2.05593 A20 1.91645 0.00000 -0.00004 -0.00006 -0.00010 1.91635 A21 1.91333 0.00001 0.00002 0.00001 0.00003 1.91336 A22 1.93671 -0.00004 0.00000 -0.00022 -0.00022 1.93649 A23 1.85356 0.00000 0.00001 -0.00009 -0.00007 1.85349 A24 2.00143 0.00020 -0.00009 0.00015 0.00006 2.00149 A25 1.95189 -0.00005 0.00002 -0.00001 0.00001 1.95191 A26 1.92885 -0.00006 0.00009 -0.00015 -0.00006 1.92879 A27 1.78360 -0.00007 0.00002 -0.00003 -0.00001 1.78359 A28 1.88226 -0.00005 0.00003 0.00007 0.00010 1.88236 A29 1.90898 0.00001 -0.00008 -0.00002 -0.00010 1.90888 D1 -0.00086 -0.00001 -0.00002 -0.00042 -0.00044 -0.00130 D2 -3.11218 -0.00001 -0.00015 -0.00037 -0.00052 -3.11270 D3 -3.12114 -0.00002 0.00000 -0.00084 -0.00084 -3.12198 D4 0.05073 -0.00002 -0.00013 -0.00079 -0.00092 0.04981 D5 3.13831 0.00000 -0.00002 0.00018 0.00016 3.13847 D6 -0.00030 0.00001 0.00000 0.00022 0.00021 -0.00009 D7 -0.02353 0.00001 -0.00003 0.00058 0.00054 -0.02298 D8 3.12105 0.00001 -0.00002 0.00061 0.00060 3.12164 D9 1.69243 0.00001 0.00064 0.00081 0.00145 1.69388 D10 -2.54887 -0.00001 0.00067 0.00058 0.00125 -2.54762 D11 -1.42811 0.00000 0.00065 0.00040 0.00105 -1.42705 D12 0.61378 -0.00002 0.00068 0.00017 0.00085 0.61463 D13 0.00272 0.00001 0.00002 0.00036 0.00038 0.00310 D14 -3.13670 0.00001 0.00000 0.00043 0.00043 -3.13627 D15 3.11614 0.00002 0.00014 0.00032 0.00046 3.11660 D16 -0.02328 0.00001 0.00012 0.00039 0.00051 -0.02277 D17 -0.23555 -0.00001 -0.00054 0.00032 -0.00022 -0.23577 D18 -2.25578 -0.00002 -0.00052 0.00027 -0.00025 -2.25604 D19 1.89617 0.00003 -0.00050 0.00041 -0.00009 1.89608 D20 2.93552 -0.00002 -0.00066 0.00036 -0.00030 2.93522 D21 0.91529 -0.00003 -0.00065 0.00031 -0.00033 0.91495 D22 -1.21594 0.00003 -0.00062 0.00045 -0.00017 -1.21612 D23 -0.00035 0.00000 0.00003 0.00005 0.00008 -0.00027 D24 3.13910 0.00000 0.00002 0.00009 0.00011 3.13920 D25 -3.13896 0.00001 0.00004 0.00009 0.00013 -3.13883 D26 0.00048 0.00000 0.00004 0.00012 0.00016 0.00064 D27 -0.00338 0.00000 0.00001 -0.00009 -0.00008 -0.00346 D28 3.14090 0.00000 -0.00003 -0.00003 -0.00006 3.14084 D29 3.13605 0.00000 0.00003 -0.00016 -0.00013 3.13591 D30 -0.00286 0.00000 -0.00001 -0.00010 -0.00011 -0.00298 D31 0.00218 0.00000 -0.00003 -0.00012 -0.00015 0.00203 D32 -3.13727 0.00000 -0.00003 -0.00015 -0.00018 -3.13745 D33 3.14109 0.00000 0.00001 -0.00018 -0.00017 3.14092 D34 0.00164 0.00000 0.00001 -0.00021 -0.00020 0.00144 D35 0.88440 -0.00003 -0.00017 0.00011 -0.00006 0.88434 D36 0.84763 0.00002 0.00057 -0.00005 0.00052 0.84815 D37 2.96296 0.00002 0.00057 -0.00001 0.00056 2.96352 D38 -1.30919 -0.00001 0.00049 -0.00001 0.00048 -1.30871 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.002850 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-6.671542D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457505 -0.492583 0.577630 2 6 0 -0.669893 0.804056 0.080517 3 1 0 -1.358976 -2.428818 0.931551 4 6 0 -1.516807 -1.421036 0.550719 5 6 0 -1.931535 1.150861 -0.434992 6 6 0 -2.973578 0.225793 -0.455228 7 6 0 -2.763601 -1.066944 0.039353 8 1 0 -2.097257 2.154635 -0.825783 9 1 0 -3.945776 0.505970 -0.856019 10 1 0 -3.573062 -1.794939 0.022456 11 8 0 1.567601 1.571242 0.788583 12 8 0 2.465614 -0.233291 -0.824175 13 16 0 2.269152 0.048435 0.598951 14 6 0 0.840468 -0.933299 1.162795 15 1 0 0.797317 -0.852586 2.268615 16 1 0 1.034256 -2.000968 0.938124 17 6 0 0.397165 1.864354 0.026395 18 1 0 0.054612 2.818950 0.480166 19 1 0 0.711606 2.047383 -1.024299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404814 0.000000 3 H 2.164929 3.413293 0.000000 4 C 1.408854 2.426805 1.088839 0.000000 5 C 2.428802 1.406330 3.874193 2.785369 0.000000 6 C 2.813091 2.434825 3.402507 2.417883 1.393562 7 C 2.436742 2.808193 2.150276 1.393331 2.415782 8 H 3.415569 2.163980 4.964003 3.875190 1.089836 9 H 3.901345 3.420141 4.301154 3.404725 2.156459 10 H 3.422141 3.896990 2.475971 2.155702 3.403176 11 O 2.899125 2.469071 4.958405 4.303937 3.730658 12 O 3.252216 3.424318 4.746620 4.377299 4.626257 13 S 2.779894 3.078591 4.405760 4.061423 4.464320 14 C 1.490430 2.543799 2.669758 2.483801 3.818461 15 H 2.136262 3.112064 2.986947 2.937596 4.332428 16 H 2.151867 3.392311 2.431185 2.644679 4.540418 17 C 2.566997 1.505249 4.725957 3.838228 2.478870 18 H 3.352314 2.178170 5.453536 4.522368 2.750421 19 H 3.222488 2.162180 5.305568 4.413212 2.852583 6 7 8 9 10 6 C 0.000000 7 C 1.399954 0.000000 8 H 2.150739 3.401624 0.000000 9 H 1.088256 2.161779 2.477102 0.000000 10 H 2.161231 1.088801 4.300772 2.490946 0.000000 11 O 4.896897 5.126469 4.046938 5.851226 6.192297 12 O 5.470985 5.365198 5.149949 6.453948 6.294532 13 S 5.350604 5.185154 5.052867 6.399344 6.153198 14 C 4.302143 3.777472 4.703190 5.390291 4.639186 15 H 4.775131 4.206625 5.195887 5.840030 5.003347 16 H 4.791933 4.012967 5.494249 5.856996 4.701944 17 C 3.778724 4.310815 2.651907 4.635192 5.399365 18 H 4.095040 4.820458 2.603335 4.810236 5.887061 19 H 4.150014 4.786174 2.817911 4.908715 5.849574 11 12 13 14 15 11 O 0.000000 12 O 2.581424 0.000000 13 S 1.687327 1.463985 0.000000 14 C 2.634669 2.660669 1.822871 0.000000 15 H 2.942580 3.568205 2.401232 1.109601 0.000000 16 H 3.614900 2.877353 2.416622 1.108129 1.773451 17 C 1.427152 3.066278 2.670152 3.052013 3.545340 18 H 1.985203 4.102488 3.548809 3.893960 4.150944 19 H 2.060577 2.884106 3.009432 3.699250 4.388674 16 17 18 19 16 H 0.000000 17 C 4.022170 0.000000 18 H 4.939741 1.111082 0.000000 19 H 4.510472 1.111905 1.813938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559131 -0.652416 0.244031 2 6 0 -0.662897 0.741153 0.100153 3 1 0 -1.645854 -2.524807 0.233846 4 6 0 -1.718813 -1.443735 0.126468 5 6 0 -1.918135 1.319746 -0.159412 6 6 0 -3.059716 0.528441 -0.271850 7 6 0 -2.958113 -0.860514 -0.129185 8 1 0 -2.000326 2.400165 -0.276374 9 1 0 -4.025785 0.987649 -0.472202 10 1 0 -3.846126 -1.483966 -0.219903 11 8 0 1.707513 1.098926 0.691309 12 8 0 2.225612 -0.319251 -1.402515 13 16 0 2.201791 -0.385635 0.059770 14 6 0 0.727561 -1.342270 0.543875 15 1 0 0.800865 -1.537078 1.633779 16 1 0 0.770705 -2.332926 0.049214 17 6 0 0.512309 1.679113 0.170124 18 1 0 0.330759 2.517089 0.876763 19 1 0 0.743725 2.089542 -0.837015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489667 0.7368972 0.6155597 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1209722087 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 0.000015 0.000044 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082406349E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000460 0.000044463 -0.000018867 2 6 0.000018589 -0.000017411 -0.000010194 3 1 0.000003336 0.000001772 0.000001398 4 6 -0.000033537 -0.000014953 0.000002084 5 6 -0.000034922 -0.000017090 -0.000002595 6 6 0.000021003 0.000031452 -0.000003860 7 6 0.000020144 -0.000022478 0.000012658 8 1 0.000006399 0.000000095 -0.000000710 9 1 -0.000003208 -0.000004003 -0.000000096 10 1 -0.000002923 0.000004581 -0.000001031 11 8 -0.000001342 -0.000003857 -0.000008179 12 8 -0.000008973 -0.000002525 -0.000000466 13 16 0.000024848 0.000032141 0.000003437 14 6 -0.000020252 -0.000014999 0.000011982 15 1 0.000004601 -0.000001123 -0.000003681 16 1 -0.000000636 -0.000011182 -0.000002546 17 6 0.000006910 0.000005854 0.000029696 18 1 0.000001617 -0.000007495 0.000002692 19 1 -0.000001194 -0.000003242 -0.000011723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044463 RMS 0.000014836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112432 RMS 0.000022036 Search for a local minimum. Step number 51 out of a maximum of 96 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 36 38 41 42 43 45 44 46 47 48 49 50 51 DE= -8.24D-08 DEPred=-6.67D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.29D-03 DXMaxT set to 1.92D-01 ITU= 0 0 1 1 1 0 -1 1 1 0 -1 1 0 -1 0 -1 1 1 0 -1 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 1 1 1 0 0 -1 ITU= 1 0 0 1 0 -1 0 1 0 -1 0 Eigenvalues --- 0.00066 0.00735 0.01562 0.01797 0.01945 Eigenvalues --- 0.01977 0.02094 0.02106 0.02127 0.02162 Eigenvalues --- 0.02629 0.05199 0.05800 0.07453 0.09845 Eigenvalues --- 0.10953 0.11724 0.13876 0.15296 0.15968 Eigenvalues --- 0.15998 0.16008 0.17013 0.18451 0.21996 Eigenvalues --- 0.22081 0.22895 0.23063 0.25014 0.27761 Eigenvalues --- 0.31432 0.33968 0.34661 0.34814 0.34890 Eigenvalues --- 0.34918 0.35037 0.35113 0.35740 0.37588 Eigenvalues --- 0.37885 0.39353 0.40269 0.41737 0.47225 Eigenvalues --- 0.47343 0.48583 0.84584 0.92430 1.14597 Eigenvalues --- 8.27891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-2.19837715D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22356 -0.11151 -0.08800 -0.08264 0.05859 Iteration 1 RMS(Cart)= 0.00026283 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 0.00000 0.00000 -0.00005 -0.00005 2.65466 R2 2.66235 0.00002 0.00000 0.00005 0.00005 2.66240 R3 2.81650 0.00000 0.00000 0.00001 0.00001 2.81651 R4 2.65758 0.00002 0.00001 0.00003 0.00003 2.65761 R5 2.84451 0.00003 0.00001 -0.00001 -0.00001 2.84450 R6 2.05761 0.00000 0.00001 0.00000 0.00000 2.05761 R7 2.63301 -0.00003 0.00000 -0.00004 -0.00004 2.63297 R8 2.63345 -0.00002 0.00000 -0.00004 -0.00005 2.63340 R9 2.05949 0.00000 -0.00001 0.00000 -0.00001 2.05948 R10 2.64553 0.00001 0.00000 0.00004 0.00004 2.64557 R11 2.05651 0.00000 0.00000 0.00001 0.00000 2.05651 R12 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R13 3.18859 -0.00002 0.00002 -0.00008 -0.00006 3.18852 R14 2.69693 0.00000 -0.00003 0.00000 -0.00003 2.69690 R15 2.76653 0.00000 -0.00002 -0.00001 -0.00003 2.76650 R16 2.09684 0.00000 -0.00001 -0.00002 -0.00003 2.09681 R17 2.09406 0.00001 0.00001 0.00002 0.00003 2.09409 R18 2.09964 -0.00001 -0.00001 0.00000 -0.00001 2.09963 R19 2.10120 0.00001 0.00000 0.00003 0.00003 2.10122 A1 2.08040 0.00001 0.00003 0.00001 0.00004 2.08044 A2 2.14543 0.00004 -0.00004 0.00004 0.00000 2.14543 A3 2.05718 -0.00005 0.00001 -0.00005 -0.00004 2.05714 A4 2.08628 -0.00003 -0.00003 0.00000 -0.00003 2.08626 A5 2.16001 0.00008 0.00001 0.00001 0.00002 2.16003 A6 2.03652 -0.00006 0.00002 -0.00001 0.00001 2.03653 A7 2.08781 -0.00001 0.00000 -0.00002 -0.00002 2.08779 A8 2.10871 0.00000 -0.00001 -0.00001 -0.00002 2.10869 A9 2.08666 0.00000 0.00001 0.00003 0.00004 2.08671 A10 2.10883 0.00002 0.00000 0.00000 0.00000 2.10883 A11 2.08862 -0.00001 0.00000 -0.00003 -0.00004 2.08858 A12 2.08574 0.00000 0.00000 0.00003 0.00003 2.08577 A13 2.08943 0.00000 0.00001 0.00001 0.00002 2.08945 A14 2.09723 0.00000 -0.00001 0.00003 0.00002 2.09725 A15 2.09652 -0.00001 0.00000 -0.00004 -0.00004 2.09648 A16 2.09271 -0.00001 -0.00001 0.00000 -0.00001 2.09270 A17 2.09559 0.00001 0.00000 0.00004 0.00003 2.09562 A18 2.09488 0.00000 0.00001 -0.00004 -0.00003 2.09486 A19 2.05593 0.00006 -0.00015 0.00009 -0.00005 2.05587 A20 1.91635 0.00000 -0.00001 0.00002 0.00002 1.91637 A21 1.91336 0.00001 0.00006 0.00003 0.00009 1.91345 A22 1.93649 -0.00001 0.00002 -0.00004 -0.00002 1.93647 A23 1.85349 0.00000 0.00000 0.00001 0.00001 1.85349 A24 2.00149 0.00011 0.00005 0.00000 0.00005 2.00154 A25 1.95191 -0.00003 -0.00001 -0.00003 -0.00003 1.95187 A26 1.92879 -0.00003 -0.00006 0.00001 -0.00006 1.92874 A27 1.78359 -0.00004 0.00000 -0.00001 -0.00001 1.78358 A28 1.88236 -0.00003 0.00006 -0.00002 0.00004 1.88240 A29 1.90888 0.00001 -0.00004 0.00005 0.00001 1.90889 D1 -0.00130 0.00000 -0.00020 -0.00003 -0.00023 -0.00153 D2 -3.11270 -0.00001 -0.00020 -0.00025 -0.00045 -3.11315 D3 -3.12198 0.00000 -0.00024 -0.00001 -0.00025 -3.12223 D4 0.04981 0.00000 -0.00024 -0.00023 -0.00047 0.04934 D5 3.13847 0.00000 0.00012 0.00000 0.00012 3.13860 D6 -0.00009 0.00000 0.00012 0.00002 0.00015 0.00006 D7 -0.02298 0.00000 0.00016 -0.00002 0.00014 -0.02284 D8 3.12164 0.00000 0.00016 0.00000 0.00017 3.12181 D9 1.69388 0.00000 0.00024 0.00005 0.00029 1.69418 D10 -2.54762 0.00000 0.00029 0.00005 0.00035 -2.54728 D11 -1.42705 0.00000 0.00020 0.00007 0.00027 -1.42678 D12 0.61463 0.00000 0.00025 0.00008 0.00033 0.61495 D13 0.00310 0.00000 0.00015 0.00000 0.00015 0.00325 D14 -3.13627 0.00000 0.00015 0.00002 0.00017 -3.13610 D15 3.11660 0.00001 0.00015 0.00021 0.00035 3.11695 D16 -0.02277 0.00001 0.00015 0.00023 0.00037 -0.02240 D17 -0.23577 0.00000 -0.00001 0.00035 0.00034 -0.23543 D18 -2.25604 -0.00001 -0.00004 0.00038 0.00034 -2.25570 D19 1.89608 0.00002 0.00006 0.00033 0.00039 1.89647 D20 2.93522 0.00000 -0.00001 0.00014 0.00013 2.93535 D21 0.91495 -0.00001 -0.00004 0.00017 0.00013 0.91508 D22 -1.21612 0.00001 0.00006 0.00012 0.00018 -1.21593 D23 -0.00027 0.00000 0.00001 0.00001 0.00002 -0.00025 D24 3.13920 0.00000 0.00002 0.00002 0.00003 3.13924 D25 -3.13883 0.00000 0.00001 0.00004 0.00005 -3.13878 D26 0.00064 0.00000 0.00002 0.00004 0.00006 0.00070 D27 -0.00346 0.00000 -0.00001 0.00003 0.00002 -0.00344 D28 3.14084 0.00000 -0.00002 0.00000 -0.00002 3.14082 D29 3.13591 0.00000 -0.00002 0.00001 0.00000 3.13591 D30 -0.00298 0.00000 -0.00002 -0.00002 -0.00004 -0.00301 D31 0.00203 0.00000 -0.00007 -0.00004 -0.00011 0.00192 D32 -3.13745 0.00000 -0.00007 -0.00005 -0.00012 -3.13756 D33 3.14092 0.00000 -0.00006 -0.00001 -0.00007 3.14085 D34 0.00144 0.00000 -0.00007 -0.00001 -0.00008 0.00136 D35 0.88434 -0.00002 -0.00014 -0.00001 -0.00016 0.88418 D36 0.84815 0.00002 0.00017 -0.00025 -0.00007 0.84808 D37 2.96352 0.00002 0.00019 -0.00028 -0.00009 2.96343 D38 -1.30871 0.00000 0.00018 -0.00024 -0.00007 -1.30877 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000935 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.792345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4904 -DE/DX = 0.0 ! ! R4 R(2,5) 1.4063 -DE/DX = 0.0 ! ! R5 R(2,17) 1.5052 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3933 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R9 R(5,8) 1.0898 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0883 -DE/DX = 0.0 ! ! R12 R(7,10) 1.0888 -DE/DX = 0.0 ! ! R13 R(11,13) 1.6873 -DE/DX = 0.0 ! ! R14 R(11,17) 1.4272 -DE/DX = 0.0 ! ! R15 R(12,13) 1.464 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1096 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1081 -DE/DX = 0.0 ! ! R18 R(17,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(17,19) 1.1119 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.1982 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.9238 -DE/DX = 0.0 ! ! A3 A(4,1,14) 117.8676 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.5353 -DE/DX = 0.0 ! ! A5 A(1,2,17) 123.7595 -DE/DX = 0.0001 ! ! A6 A(5,2,17) 116.6841 -DE/DX = -0.0001 ! ! A7 A(1,4,3) 119.6226 -DE/DX = 0.0 ! ! A8 A(1,4,7) 120.8202 -DE/DX = 0.0 ! ! A9 A(3,4,7) 119.5569 -DE/DX = 0.0 ! ! A10 A(2,5,6) 120.827 -DE/DX = 0.0 ! ! A11 A(2,5,8) 119.6689 -DE/DX = 0.0 ! ! A12 A(6,5,8) 119.504 -DE/DX = 0.0 ! ! A13 A(5,6,7) 119.7154 -DE/DX = 0.0 ! ! A14 A(5,6,9) 120.1626 -DE/DX = 0.0 ! ! A15 A(7,6,9) 120.1218 -DE/DX = 0.0 ! ! A16 A(4,7,6) 119.9036 -DE/DX = 0.0 ! ! A17 A(4,7,10) 120.0683 -DE/DX = 0.0 ! ! A18 A(6,7,10) 120.028 -DE/DX = 0.0 ! ! A19 A(13,11,17) 117.7958 -DE/DX = 0.0001 ! ! A20 A(11,13,12) 109.7989 -DE/DX = 0.0 ! ! A21 A(1,14,15) 109.6274 -DE/DX = 0.0 ! ! A22 A(1,14,16) 110.9526 -DE/DX = 0.0 ! ! A23 A(15,14,16) 106.1971 -DE/DX = 0.0 ! ! A24 A(2,17,11) 114.677 -DE/DX = 0.0001 ! ! A25 A(2,17,18) 111.8361 -DE/DX = 0.0 ! ! A26 A(2,17,19) 110.5116 -DE/DX = 0.0 ! ! A27 A(11,17,18) 102.1922 -DE/DX = 0.0 ! ! A28 A(11,17,19) 107.8511 -DE/DX = 0.0 ! ! A29 A(18,17,19) 109.371 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0746 -DE/DX = 0.0 ! ! D2 D(4,1,2,17) -178.3447 -DE/DX = 0.0 ! ! D3 D(14,1,2,5) -178.876 -DE/DX = 0.0 ! ! D4 D(14,1,2,17) 2.8538 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 179.8212 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) -0.005 -DE/DX = 0.0 ! ! D7 D(14,1,4,3) -1.3168 -DE/DX = 0.0 ! ! D8 D(14,1,4,7) 178.857 -DE/DX = 0.0 ! ! D9 D(2,1,14,15) 97.0523 -DE/DX = 0.0 ! ! D10 D(2,1,14,16) -145.968 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -81.7642 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 35.2155 -DE/DX = 0.0 ! ! D13 D(1,2,5,6) 0.1774 -DE/DX = 0.0 ! ! D14 D(1,2,5,8) -179.6951 -DE/DX = 0.0 ! ! D15 D(17,2,5,6) 178.5679 -DE/DX = 0.0 ! ! D16 D(17,2,5,8) -1.3047 -DE/DX = 0.0 ! ! D17 D(1,2,17,11) -13.5088 -DE/DX = 0.0 ! ! D18 D(1,2,17,18) -129.2615 -DE/DX = 0.0 ! ! D19 D(1,2,17,19) 108.6373 -DE/DX = 0.0 ! ! D20 D(5,2,17,11) 168.1756 -DE/DX = 0.0 ! ! D21 D(5,2,17,18) 52.4229 -DE/DX = 0.0 ! ! D22 D(5,2,17,19) -69.6783 -DE/DX = 0.0 ! ! D23 D(1,4,7,6) -0.0154 -DE/DX = 0.0 ! ! D24 D(1,4,7,10) 179.8632 -DE/DX = 0.0 ! ! D25 D(3,4,7,6) -179.8417 -DE/DX = 0.0 ! ! D26 D(3,4,7,10) 0.0368 -DE/DX = 0.0 ! ! D27 D(2,5,6,7) -0.1981 -DE/DX = 0.0 ! ! D28 D(2,5,6,9) 179.9568 -DE/DX = 0.0 ! ! D29 D(8,5,6,7) 179.6746 -DE/DX = 0.0 ! ! D30 D(8,5,6,9) -0.1705 -DE/DX = 0.0 ! ! D31 D(5,6,7,4) 0.1161 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) -179.7625 -DE/DX = 0.0 ! ! D33 D(9,6,7,4) 179.9613 -DE/DX = 0.0 ! ! D34 D(9,6,7,10) 0.0827 -DE/DX = 0.0 ! ! D35 D(17,11,13,12) 50.6688 -DE/DX = 0.0 ! ! D36 D(13,11,17,2) 48.5955 -DE/DX = 0.0 ! ! D37 D(13,11,17,18) 169.7973 -DE/DX = 0.0 ! ! D38 D(13,11,17,19) -74.9834 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457505 -0.492583 0.577630 2 6 0 -0.669893 0.804056 0.080517 3 1 0 -1.358976 -2.428818 0.931551 4 6 0 -1.516807 -1.421036 0.550719 5 6 0 -1.931535 1.150861 -0.434992 6 6 0 -2.973578 0.225793 -0.455228 7 6 0 -2.763601 -1.066944 0.039353 8 1 0 -2.097257 2.154635 -0.825783 9 1 0 -3.945776 0.505970 -0.856019 10 1 0 -3.573062 -1.794939 0.022456 11 8 0 1.567601 1.571242 0.788583 12 8 0 2.465614 -0.233291 -0.824175 13 16 0 2.269152 0.048435 0.598951 14 6 0 0.840468 -0.933299 1.162795 15 1 0 0.797317 -0.852586 2.268615 16 1 0 1.034256 -2.000968 0.938124 17 6 0 0.397165 1.864354 0.026395 18 1 0 0.054612 2.818950 0.480166 19 1 0 0.711606 2.047383 -1.024299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404814 0.000000 3 H 2.164929 3.413293 0.000000 4 C 1.408854 2.426805 1.088839 0.000000 5 C 2.428802 1.406330 3.874193 2.785369 0.000000 6 C 2.813091 2.434825 3.402507 2.417883 1.393562 7 C 2.436742 2.808193 2.150276 1.393331 2.415782 8 H 3.415569 2.163980 4.964003 3.875190 1.089836 9 H 3.901345 3.420141 4.301154 3.404725 2.156459 10 H 3.422141 3.896990 2.475971 2.155702 3.403176 11 O 2.899125 2.469071 4.958405 4.303937 3.730658 12 O 3.252216 3.424318 4.746620 4.377299 4.626257 13 S 2.779894 3.078591 4.405760 4.061423 4.464320 14 C 1.490430 2.543799 2.669758 2.483801 3.818461 15 H 2.136262 3.112064 2.986947 2.937596 4.332428 16 H 2.151867 3.392311 2.431185 2.644679 4.540418 17 C 2.566997 1.505249 4.725957 3.838228 2.478870 18 H 3.352314 2.178170 5.453536 4.522368 2.750421 19 H 3.222488 2.162180 5.305568 4.413212 2.852583 6 7 8 9 10 6 C 0.000000 7 C 1.399954 0.000000 8 H 2.150739 3.401624 0.000000 9 H 1.088256 2.161779 2.477102 0.000000 10 H 2.161231 1.088801 4.300772 2.490946 0.000000 11 O 4.896897 5.126469 4.046938 5.851226 6.192297 12 O 5.470985 5.365198 5.149949 6.453948 6.294532 13 S 5.350604 5.185154 5.052867 6.399344 6.153198 14 C 4.302143 3.777472 4.703190 5.390291 4.639186 15 H 4.775131 4.206625 5.195887 5.840030 5.003347 16 H 4.791933 4.012967 5.494249 5.856996 4.701944 17 C 3.778724 4.310815 2.651907 4.635192 5.399365 18 H 4.095040 4.820458 2.603335 4.810236 5.887061 19 H 4.150014 4.786174 2.817911 4.908715 5.849574 11 12 13 14 15 11 O 0.000000 12 O 2.581424 0.000000 13 S 1.687327 1.463985 0.000000 14 C 2.634669 2.660669 1.822871 0.000000 15 H 2.942580 3.568205 2.401232 1.109601 0.000000 16 H 3.614900 2.877353 2.416622 1.108129 1.773451 17 C 1.427152 3.066278 2.670152 3.052013 3.545340 18 H 1.985203 4.102488 3.548809 3.893960 4.150944 19 H 2.060577 2.884106 3.009432 3.699250 4.388674 16 17 18 19 16 H 0.000000 17 C 4.022170 0.000000 18 H 4.939741 1.111082 0.000000 19 H 4.510472 1.111905 1.813938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559131 -0.652416 0.244031 2 6 0 -0.662897 0.741153 0.100153 3 1 0 -1.645854 -2.524807 0.233846 4 6 0 -1.718813 -1.443735 0.126468 5 6 0 -1.918135 1.319746 -0.159412 6 6 0 -3.059716 0.528441 -0.271850 7 6 0 -2.958113 -0.860514 -0.129185 8 1 0 -2.000326 2.400165 -0.276374 9 1 0 -4.025785 0.987649 -0.472202 10 1 0 -3.846126 -1.483966 -0.219903 11 8 0 1.707513 1.098926 0.691309 12 8 0 2.225612 -0.319251 -1.402515 13 16 0 2.201791 -0.385635 0.059770 14 6 0 0.727561 -1.342270 0.543875 15 1 0 0.800865 -1.537078 1.633779 16 1 0 0.770705 -2.332926 0.049214 17 6 0 0.512309 1.679113 0.170124 18 1 0 0.330759 2.517089 0.876763 19 1 0 0.743725 2.089542 -0.837015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489667 0.7368972 0.6155597 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00320 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58771 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00320 -0.98080 1 1 C 1S 0.15950 0.36006 -0.04328 0.37759 -0.14109 2 1PX 0.05298 -0.10718 0.06754 0.08013 -0.09553 3 1PY 0.01736 0.05703 0.05008 -0.14386 -0.13097 4 1PZ -0.00120 -0.01813 0.01157 0.03332 -0.00316 5 2 C 1S 0.13475 0.37700 0.08386 -0.08711 -0.40042 6 1PX 0.04686 -0.08872 0.12520 0.08310 -0.03693 7 1PY -0.02767 -0.06022 0.06366 -0.18456 -0.07271 8 1PZ 0.00419 -0.00775 0.01759 0.03347 0.00512 9 3 H 1S 0.01986 0.09967 -0.04914 0.11593 0.09272 10 4 C 1S 0.05637 0.33989 -0.14659 0.22388 0.23065 11 1PX 0.02784 -0.00077 0.02546 0.14497 -0.14619 12 1PY 0.02135 0.12818 -0.03651 -0.00813 0.01161 13 1PZ 0.00121 -0.01062 0.00837 0.02599 -0.02452 14 5 C 1S 0.04278 0.35050 -0.06850 -0.31484 -0.17522 15 1PX 0.02222 0.02268 0.05804 0.03071 -0.18250 16 1PY -0.01752 -0.12442 0.04708 0.02037 -0.03978 17 1PZ 0.00425 0.01575 0.00582 0.00342 -0.02523 18 6 C 1S 0.02332 0.33000 -0.15142 -0.27940 0.21816 19 1PX 0.01519 0.11705 -0.02940 -0.05481 -0.04725 20 1PY -0.00478 -0.05080 0.03496 -0.03728 -0.14180 21 1PZ 0.00272 0.02390 -0.00788 -0.00546 0.00557 22 7 C 1S 0.02549 0.32913 -0.16879 -0.08307 0.39493 23 1PX 0.01644 0.10606 -0.03764 0.05666 0.02484 24 1PY 0.00578 0.07176 -0.02728 -0.10688 0.01218 25 1PZ 0.00192 0.01122 -0.00361 0.01926 0.00333 26 8 H 1S 0.01292 0.10546 -0.00933 -0.13635 -0.09346 27 9 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08983 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03072 0.16652 29 11 O 1S 0.31766 0.03109 0.63196 -0.07082 0.41987 30 1PX -0.04862 -0.05271 -0.17325 0.04225 0.06531 31 1PY -0.10247 0.02504 0.02507 -0.06975 -0.07061 32 1PZ -0.11084 0.00208 -0.09461 0.03236 -0.02646 33 12 O 1S 0.47691 -0.21008 -0.35815 -0.24803 -0.06460 34 1PX -0.03159 -0.00181 -0.00811 -0.01971 0.00555 35 1PY -0.00254 0.00491 0.03217 -0.01377 0.02037 36 1PZ 0.27574 -0.09664 -0.13305 -0.05798 -0.00459 37 13 S 1S 0.57492 -0.13886 -0.09911 0.05087 0.06383 38 1PX -0.13579 -0.02086 -0.06357 -0.10849 0.00644 39 1PY 0.07362 -0.00673 0.12814 -0.07536 0.11863 40 1PZ -0.20569 0.10463 0.20830 0.14426 0.06383 41 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00944 42 1D+1 -0.01473 0.00183 -0.00186 -0.00672 -0.00253 43 1D-1 0.00300 -0.00013 0.01002 0.00015 0.01584 44 1D+2 -0.00666 0.00362 -0.00978 0.00605 -0.01816 45 1D-2 -0.00049 -0.00047 -0.01510 0.01484 -0.01173 46 14 C 1S 0.22078 0.08681 -0.01495 0.45341 -0.10454 47 1PX 0.04335 -0.08734 -0.00319 -0.09111 0.03331 48 1PY 0.07358 0.02218 0.02651 0.01804 -0.02465 49 1PZ -0.04485 0.00090 0.02277 -0.00236 0.01044 50 15 H 1S 0.07419 0.03836 0.00245 0.19830 -0.03805 51 16 H 1S 0.08060 0.03206 -0.02509 0.19626 -0.03722 52 17 C 1S 0.15977 0.14895 0.36709 -0.17342 -0.25615 53 1PX 0.05353 -0.05720 0.13872 0.00994 0.20524 54 1PY -0.07903 -0.04148 -0.08324 -0.02403 -0.00147 55 1PZ 0.00718 0.00315 0.06328 0.00162 0.04563 56 18 H 1S 0.04352 0.05950 0.13819 -0.08632 -0.11712 57 19 H 1S 0.06371 0.05322 0.13147 -0.08097 -0.11103 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70605 1 1 C 1S 0.09531 -0.20255 -0.15165 -0.24697 -0.13559 2 1PX -0.15677 0.17948 -0.01738 -0.10856 0.12448 3 1PY -0.02407 -0.10227 0.20917 -0.26032 0.11077 4 1PZ -0.02603 0.03982 -0.03575 0.00271 0.04658 5 2 C 1S 0.03933 -0.16130 0.23352 -0.15104 0.17306 6 1PX 0.12422 0.18612 0.04457 -0.16053 -0.14673 7 1PY -0.01206 0.16721 0.06160 0.30383 0.07640 8 1PZ 0.02020 0.01264 -0.01572 -0.05683 0.00967 9 3 H 1S 0.15438 -0.00734 -0.02917 0.25347 -0.07622 10 4 C 1S 0.35183 -0.09063 -0.01113 0.33026 -0.15379 11 1PX -0.04392 -0.14612 -0.23186 -0.05520 -0.21926 12 1PY 0.00383 -0.06534 0.01933 -0.17907 -0.00439 13 1PZ -0.00777 -0.01801 -0.04313 0.00645 -0.02355 14 5 C 1S -0.30933 -0.14324 -0.11096 0.32576 0.10958 15 1PX 0.13415 -0.09439 0.22514 0.03819 0.24274 16 1PY 0.01748 0.04456 -0.01650 0.17714 0.00786 17 1PZ 0.01977 -0.02019 0.03302 -0.01072 0.05330 18 6 C 1S -0.30402 0.20395 -0.19999 -0.18954 -0.19938 19 1PX -0.04539 -0.12796 -0.01353 0.14631 0.07444 20 1PY -0.14221 -0.12148 -0.18577 0.18247 -0.14809 21 1PZ 0.00546 -0.00980 0.01317 0.00673 0.03103 22 7 C 1S 0.15415 0.27753 0.24147 -0.07829 0.20995 23 1PX 0.10788 -0.12865 -0.00811 0.17043 -0.08500 24 1PY -0.17454 0.04807 -0.11572 -0.22935 -0.11946 25 1PZ 0.03350 -0.02521 0.00828 0.04825 0.00192 26 8 H 1S -0.13637 -0.03102 -0.07230 0.25043 0.03921 27 9 H 1S -0.14870 0.12890 -0.12965 -0.11675 -0.17516 28 10 H 1S 0.07438 0.17061 0.14999 -0.04165 0.18230 29 11 O 1S -0.05562 -0.26170 -0.17258 0.02041 0.22707 30 1PX -0.13410 -0.17680 0.12977 0.05772 0.00489 31 1PY 0.18876 0.14536 -0.27958 -0.01296 0.07412 32 1PZ -0.02190 -0.01944 -0.03746 -0.00460 0.16488 33 12 O 1S 0.29070 -0.06045 -0.34084 -0.09743 0.30247 34 1PX 0.02054 -0.02327 -0.01835 0.00437 0.00861 35 1PY 0.00572 -0.03952 0.01443 -0.01009 -0.03460 36 1PZ 0.00463 -0.00240 0.09484 0.03717 -0.17963 37 13 S 1S -0.23114 0.01713 0.36662 0.12657 -0.26998 38 1PX 0.10943 -0.07920 -0.05871 0.00420 -0.01582 39 1PY 0.01002 -0.18425 0.05602 -0.02318 -0.07834 40 1PZ -0.17814 0.00187 0.13369 0.03990 0.01467 41 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00676 42 1D+1 0.01156 -0.00263 -0.00680 -0.00200 -0.00785 43 1D-1 -0.01081 -0.02524 0.01418 0.00081 0.00018 44 1D+2 0.00790 0.02107 -0.01239 -0.00872 0.00271 45 1D-2 -0.01016 0.02358 -0.00516 0.00660 0.01474 46 14 C 1S -0.26763 0.31428 -0.13773 0.06771 0.23352 47 1PX -0.10368 0.08410 0.19904 0.10285 0.03265 48 1PY -0.01934 -0.06453 0.11164 -0.13229 -0.14132 49 1PZ -0.02041 0.02010 -0.01180 0.01815 0.11089 50 15 H 1S -0.13195 0.16032 -0.07208 0.05883 0.19161 51 16 H 1S -0.10373 0.16857 -0.11291 0.10002 0.15513 52 17 C 1S 0.26714 0.36161 0.00279 0.05394 -0.19462 53 1PX 0.02468 -0.00768 -0.20666 -0.02028 -0.03698 54 1PY 0.02918 0.09681 -0.06654 0.12564 -0.10092 55 1PZ 0.01276 -0.00916 -0.09352 -0.02362 0.12248 56 18 H 1S 0.12789 0.19479 -0.03873 0.07561 -0.08690 57 19 H 1S 0.11730 0.17858 0.01145 0.06184 -0.18267 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58771 -0.57238 1 1 C 1S -0.07658 -0.01903 0.00043 -0.19554 0.12536 2 1PX -0.18178 -0.12659 -0.15648 -0.07547 0.06209 3 1PY 0.09912 -0.17464 -0.06739 0.10918 0.01099 4 1PZ -0.04985 0.00052 0.07395 0.06778 0.22048 5 2 C 1S -0.06726 -0.03191 0.10474 0.08094 -0.18424 6 1PX -0.19625 -0.14085 -0.04860 0.17783 0.02003 7 1PY -0.12920 0.14323 0.14375 0.05346 -0.08493 8 1PZ 0.01041 -0.09715 0.15850 0.07140 0.18064 9 3 H 1S -0.17132 -0.13562 0.09517 0.14335 -0.19503 10 4 C 1S -0.03039 -0.06281 0.06136 0.15493 -0.05189 11 1PX -0.06112 0.15235 0.19353 -0.13741 -0.11580 12 1PY 0.23952 0.17700 -0.07104 -0.10035 0.23113 13 1PZ -0.03564 0.01032 0.08606 0.03159 0.07390 14 5 C 1S -0.01016 -0.07901 -0.10458 -0.12664 0.06148 15 1PX -0.00883 0.17093 0.15577 -0.14121 -0.17796 16 1PY -0.24567 -0.15300 -0.00107 -0.21856 0.17661 17 1PZ 0.03406 0.01499 0.11368 0.02197 0.04570 18 6 C 1S -0.05376 0.01531 0.08150 0.14481 -0.08677 19 1PX 0.27350 0.05007 -0.25929 0.05747 0.13625 20 1PY -0.09294 -0.24798 -0.06193 0.10791 0.02856 21 1PZ 0.05764 0.02019 0.00866 0.01680 0.07907 22 7 C 1S -0.03274 0.00298 -0.07305 -0.14217 0.09280 23 1PX 0.24329 0.02474 -0.12127 0.30238 0.07666 24 1PY 0.12551 0.26017 0.12022 0.07741 -0.06906 25 1PZ 0.02828 -0.02166 0.00183 0.06595 0.08580 26 8 H 1S -0.16359 -0.14481 -0.06746 -0.21136 0.16585 27 9 H 1S -0.21475 -0.09407 0.17954 0.06857 -0.13149 28 10 H 1S -0.19259 -0.11038 -0.01689 -0.27652 0.02777 29 11 O 1S -0.01348 0.06311 0.13158 -0.05495 -0.05266 30 1PX -0.19497 0.38369 0.07932 -0.09845 0.06304 31 1PY 0.28480 -0.10590 0.01851 -0.24640 -0.06101 32 1PZ 0.03813 -0.08476 0.38517 0.03822 0.09985 33 12 O 1S -0.16616 0.08483 -0.06126 0.22240 0.06290 34 1PX -0.00815 0.07145 0.10990 -0.02828 0.05342 35 1PY -0.13161 0.12250 -0.10612 0.03972 0.08429 36 1PZ 0.13834 -0.07710 0.11502 -0.25238 -0.04323 37 13 S 1S 0.13962 -0.03124 0.13704 -0.06054 0.05892 38 1PX -0.01711 0.12618 0.14382 -0.09117 0.02809 39 1PY -0.27242 0.21311 -0.10577 0.03451 0.09365 40 1PZ -0.05150 0.05894 0.02698 0.16328 0.09625 41 1D 0 0.01174 -0.01153 0.04015 -0.02399 0.01038 42 1D+1 0.00087 -0.00124 -0.01249 -0.01692 -0.02019 43 1D-1 -0.02496 0.01152 0.01897 0.00535 -0.00944 44 1D+2 0.02427 -0.04088 0.00850 -0.00937 0.01164 45 1D-2 0.02975 -0.00832 0.01022 -0.01157 -0.00460 46 14 C 1S 0.02311 0.06463 -0.06733 0.01757 0.00302 47 1PX 0.26119 -0.07563 0.04834 0.19641 -0.11340 48 1PY -0.07673 -0.21658 -0.06343 -0.01986 0.32558 49 1PZ -0.03142 0.11435 0.04646 0.26732 0.34316 50 15 H 1S 0.01089 0.12472 0.00862 0.19531 0.18417 51 16 H 1S 0.06520 0.11506 -0.00346 -0.04886 -0.30601 52 17 C 1S 0.00088 0.08955 0.00220 0.06089 0.05589 53 1PX 0.22516 -0.08755 -0.25921 -0.15086 -0.02659 54 1PY 0.10792 0.25398 0.12755 -0.19143 0.25225 55 1PZ 0.15292 -0.26935 0.39446 0.01484 0.15433 56 18 H 1S 0.08584 0.06797 0.26523 -0.04895 0.23592 57 19 H 1S -0.03596 0.25324 -0.23938 -0.04794 -0.00220 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S -0.02545 0.04764 0.02963 0.00664 0.00631 2 1PX -0.07626 -0.00621 -0.36428 -0.08652 -0.18907 3 1PY 0.19420 0.26563 0.01717 -0.07992 0.05585 4 1PZ 0.14638 -0.15152 -0.04923 0.02768 0.05492 5 2 C 1S 0.11170 0.03521 -0.01081 -0.04478 -0.01686 6 1PX -0.12702 -0.00136 0.05435 -0.31119 -0.12111 7 1PY -0.15322 -0.27677 -0.01587 0.01553 -0.08979 8 1PZ 0.04621 -0.08453 -0.03126 -0.05737 0.21284 9 3 H 1S 0.13540 0.00502 -0.23204 0.15337 -0.07867 10 4 C 1S -0.00387 0.00897 0.05978 0.02163 -0.04167 11 1PX -0.02826 -0.13730 0.10259 0.23819 0.04679 12 1PY -0.18067 -0.01828 0.37317 -0.17999 0.09673 13 1PZ 0.11577 -0.10399 -0.01140 0.07986 0.12161 14 5 C 1S -0.00311 -0.05615 -0.03441 0.05025 0.01201 15 1PX 0.03168 -0.10455 0.10396 0.21071 -0.09290 16 1PY -0.13021 -0.03864 0.39666 -0.11537 -0.08558 17 1PZ 0.05439 -0.08729 -0.04716 0.04483 0.20555 18 6 C 1S 0.01139 0.00297 -0.05748 -0.00889 -0.03660 19 1PX -0.10693 -0.09925 -0.33912 -0.05898 -0.01309 20 1PY 0.15499 0.26067 -0.00872 -0.11303 0.18080 21 1PZ 0.00677 -0.09720 -0.06887 0.00676 0.16855 22 7 C 1S -0.05478 -0.03959 0.01141 -0.04073 -0.00542 23 1PX -0.15714 0.03234 0.04958 -0.26229 -0.17528 24 1PY -0.15771 -0.25591 0.00778 0.07446 -0.17771 25 1PZ 0.04921 -0.03166 0.00453 -0.03529 0.14008 26 8 H 1S -0.10153 -0.03729 0.26631 -0.07175 -0.06898 27 9 H 1S 0.12047 0.15851 0.19659 -0.00246 0.02266 28 10 H 1S 0.12494 0.06811 -0.02716 0.10861 0.17962 29 11 O 1S -0.02688 0.13614 -0.01938 -0.06043 -0.14732 30 1PX 0.03674 0.36452 -0.12707 -0.12690 -0.10455 31 1PY 0.22158 0.09985 -0.01980 0.00647 -0.19938 32 1PZ -0.20627 0.20023 -0.07641 -0.06901 -0.22090 33 12 O 1S -0.14518 0.12460 0.05663 0.13653 0.04439 34 1PX 0.20334 -0.01562 -0.00611 -0.25549 -0.17094 35 1PY 0.07121 -0.11826 -0.07573 -0.07635 0.30095 36 1PZ 0.24525 -0.20517 -0.09623 -0.26303 -0.11634 37 13 S 1S 0.03958 0.02814 0.02113 0.04183 -0.00766 38 1PX 0.23776 -0.01214 -0.02521 -0.27382 -0.11945 39 1PY 0.04552 -0.13401 -0.10254 -0.12479 0.22791 40 1PZ -0.11304 0.13526 0.06305 0.14841 0.03686 41 1D 0 0.04046 -0.03161 -0.01526 -0.04634 -0.04458 42 1D+1 -0.02353 0.00644 -0.00737 0.01910 0.03101 43 1D-1 -0.04095 0.02023 -0.00090 -0.00578 -0.02739 44 1D+2 -0.00521 -0.00466 -0.00794 0.01643 -0.03126 45 1D-2 -0.00393 0.03983 -0.00219 0.01108 -0.01687 46 14 C 1S -0.00059 0.02612 -0.03040 -0.03389 -0.01447 47 1PX 0.00853 0.20644 0.25886 0.17392 0.07498 48 1PY -0.12271 -0.00710 -0.14209 0.33952 -0.29153 49 1PZ 0.43052 -0.12770 0.16215 0.09790 -0.18153 50 15 H 1S 0.30510 -0.05996 0.12684 0.01871 -0.09889 51 16 H 1S -0.05380 0.06496 0.02353 -0.25368 0.24124 52 17 C 1S -0.02996 0.02614 -0.01931 -0.03005 0.03368 53 1PX 0.19028 -0.03193 0.06863 0.19710 0.03954 54 1PY -0.00638 0.34783 -0.14723 0.13061 0.09476 55 1PZ -0.12078 -0.12865 -0.09697 -0.06224 0.21059 56 18 H 1S -0.09794 0.15167 -0.14029 0.00225 0.17270 57 19 H 1S 0.08366 0.18730 0.02455 0.09062 -0.09156 21 22 23 24 25 O O O O O Eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44570 -0.40967 1 1 C 1S 0.03744 -0.03122 0.00379 0.00330 -0.00306 2 1PX -0.13721 0.06055 -0.08395 0.15836 -0.04148 3 1PY -0.06205 0.00226 -0.24958 -0.16792 -0.06973 4 1PZ -0.18370 -0.15816 0.05284 0.01540 -0.05096 5 2 C 1S -0.04711 0.01119 -0.00524 -0.00802 -0.00020 6 1PX 0.09697 -0.12326 0.00524 -0.23347 0.05351 7 1PY -0.05400 -0.00142 0.24348 0.16712 0.06802 8 1PZ -0.15157 -0.16563 -0.06097 -0.02812 -0.09728 9 3 H 1S -0.01514 -0.03286 -0.23111 -0.13928 -0.02479 10 4 C 1S -0.04131 0.02063 -0.01015 0.00511 0.02296 11 1PX 0.25959 -0.07909 0.03947 -0.16559 0.05777 12 1PY -0.01033 0.02250 0.27539 0.14846 0.05376 13 1PZ -0.18915 -0.27471 0.02785 -0.05868 0.09599 14 5 C 1S 0.04162 -0.01936 -0.00736 0.00500 0.00364 15 1PX -0.14932 0.18880 -0.04387 0.21626 -0.02495 16 1PY -0.11644 -0.03443 -0.27563 -0.15445 -0.02480 17 1PZ -0.24552 -0.20465 -0.00442 0.07683 0.03258 18 6 C 1S -0.03200 0.00635 -0.00458 0.00436 0.00003 19 1PX 0.26960 -0.13463 0.03492 -0.20353 0.00265 20 1PY 0.03430 0.01487 0.30089 0.15528 0.03938 21 1PZ -0.22351 -0.31830 -0.01981 -0.03082 0.14685 22 7 C 1S 0.01661 -0.02115 0.00148 -0.01026 -0.00234 23 1PX -0.23426 0.17805 -0.05804 0.16929 -0.06879 24 1PY -0.10810 -0.06149 -0.29789 -0.16147 -0.00639 25 1PZ -0.29158 -0.26652 0.04693 0.04018 0.16273 26 8 H 1S -0.03847 -0.03089 -0.23316 -0.14874 -0.02520 27 9 H 1S -0.16585 0.15280 0.08003 0.21464 -0.01147 28 10 H 1S 0.23297 -0.08419 0.18049 -0.04780 0.04077 29 11 O 1S -0.06522 -0.05612 0.08626 -0.06922 0.04302 30 1PX -0.20567 -0.04216 -0.00904 -0.13921 -0.07789 31 1PY -0.19510 0.05042 -0.06482 -0.03415 0.19535 32 1PZ 0.07145 -0.01267 0.19499 -0.18907 0.44411 33 12 O 1S 0.06548 -0.05876 -0.06786 0.06843 0.01248 34 1PX 0.32783 -0.26674 -0.29588 0.48138 0.16411 35 1PY -0.00450 0.41236 -0.23191 -0.03269 0.65659 36 1PZ -0.11281 0.15856 0.19355 -0.20791 0.02755 37 13 S 1S 0.11095 -0.08442 -0.09944 0.11564 0.04816 38 1PX 0.17655 -0.15151 -0.11453 0.15289 0.00089 39 1PY 0.00055 0.20623 -0.06111 -0.02267 -0.05059 40 1PZ 0.13592 -0.09747 -0.11345 0.11749 0.05927 41 1D 0 -0.01552 0.03506 0.07200 -0.07292 0.01351 42 1D+1 -0.05744 0.03655 0.04246 -0.08112 -0.03581 43 1D-1 0.01312 -0.08356 0.05177 0.00775 -0.17105 44 1D+2 0.00034 0.00946 -0.00062 0.01306 0.07042 45 1D-2 -0.02369 0.01107 -0.01916 -0.00458 0.08106 46 14 C 1S -0.05469 0.04809 -0.01790 0.07792 0.05633 47 1PX 0.06057 -0.03709 -0.11417 -0.13440 0.17684 48 1PY -0.09940 0.04261 0.03572 0.18244 0.14175 49 1PZ 0.11287 0.12766 0.09826 -0.15995 -0.09707 50 15 H 1S 0.07202 0.11270 0.05329 -0.11172 -0.05594 51 16 H 1S 0.00242 -0.05194 -0.07938 -0.03750 -0.03540 52 17 C 1S 0.06967 -0.04669 0.03260 -0.01063 -0.00486 53 1PX -0.01892 0.01820 -0.13519 0.11611 -0.00355 54 1PY -0.06456 0.11036 -0.10205 -0.00672 -0.10422 55 1PZ 0.10593 0.21372 -0.12685 0.05975 -0.16488 56 18 H 1S 0.05396 0.14615 -0.09942 -0.00060 -0.16343 57 19 H 1S -0.05647 -0.13600 0.05807 -0.04200 0.10999 26 27 28 29 30 O O O O V Eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S -0.00617 0.00273 0.00333 -0.02588 0.00145 2 1PX -0.06080 -0.02707 -0.06013 -0.10861 0.01693 3 1PY -0.11492 0.01995 0.03638 0.03262 -0.01137 4 1PZ -0.00680 0.25483 0.47432 0.08469 -0.07463 5 2 C 1S 0.07192 0.00914 0.00278 -0.01919 0.00118 6 1PX 0.20289 0.04899 -0.08360 -0.00569 -0.08250 7 1PY 0.19676 -0.01857 0.04445 0.01644 0.05142 8 1PZ 0.10130 -0.24590 0.48670 0.08027 0.51456 9 3 H 1S -0.04749 -0.00316 -0.00293 0.00869 0.00037 10 4 C 1S 0.03087 -0.00528 -0.00600 0.03497 0.00188 11 1PX 0.11881 -0.10253 -0.01868 0.05427 0.07722 12 1PY 0.07099 0.04925 0.00226 0.02627 -0.03797 13 1PZ -0.06719 0.55949 0.03052 0.10129 -0.44337 14 5 C 1S -0.01556 -0.00020 0.00335 -0.01319 0.00124 15 1PX -0.10811 0.09040 0.00042 -0.02038 0.07689 16 1PY -0.03317 -0.05361 0.00474 -0.00447 -0.04393 17 1PZ 0.02808 -0.55300 0.04302 -0.06104 -0.46003 18 6 C 1S 0.01536 0.00114 -0.00071 -0.00014 -0.00022 19 1PX 0.09860 0.04869 0.06438 0.03327 0.00695 20 1PY 0.05112 -0.02480 -0.03988 -0.00699 -0.00264 21 1PZ -0.02561 -0.29278 -0.42325 -0.11355 -0.04038 22 7 C 1S 0.00594 0.00202 0.00234 -0.01216 0.00109 23 1PX -0.03922 -0.03917 0.07773 -0.03471 -0.08380 24 1PY -0.04119 0.02330 -0.03853 0.00303 0.04586 25 1PZ -0.09547 0.27786 -0.41931 -0.03847 0.51503 26 8 H 1S -0.04337 -0.00071 0.00091 -0.00289 0.00031 27 9 H 1S -0.04601 0.00121 0.00378 -0.01302 0.00060 28 10 H 1S 0.06425 -0.00332 -0.00483 0.02358 0.00006 29 11 O 1S 0.01705 -0.01642 0.00781 0.06172 -0.00531 30 1PX 0.40876 0.01565 -0.03128 0.09086 0.01644 31 1PY 0.48317 0.05345 0.02472 -0.14356 -0.01771 32 1PZ -0.41234 -0.05387 0.13899 -0.14497 -0.00379 33 12 O 1S 0.02333 0.00978 0.00890 -0.03844 0.01323 34 1PX -0.06075 -0.05395 -0.05418 0.43885 -0.02355 35 1PY 0.08860 0.01710 0.09518 -0.03711 -0.00405 36 1PZ -0.17605 -0.07786 -0.04327 0.24085 0.03950 37 13 S 1S 0.09202 0.07611 0.07326 -0.39557 -0.02817 38 1PX 0.02042 0.04074 0.04132 -0.42204 0.05072 39 1PY -0.06577 -0.00558 -0.05866 0.04945 0.00296 40 1PZ 0.02985 0.03708 0.04745 -0.23845 0.03887 41 1D 0 -0.08845 -0.02800 -0.00682 0.03480 0.02219 42 1D+1 0.03613 0.02727 0.02541 -0.18472 0.00368 43 1D-1 -0.07239 -0.00592 -0.02280 0.01701 -0.00014 44 1D+2 -0.00483 -0.00140 0.01440 -0.02492 0.00083 45 1D-2 0.06175 -0.00158 0.00707 0.05802 0.00444 46 14 C 1S 0.03104 -0.01542 -0.01705 0.12830 0.01456 47 1PX 0.14520 -0.03396 -0.02746 0.32344 0.03019 48 1PY 0.13340 -0.04038 -0.03912 0.19112 0.02379 49 1PZ -0.01025 -0.06766 -0.12066 -0.10308 -0.00752 50 15 H 1S -0.00471 -0.06604 -0.11841 -0.02972 0.00824 51 16 H 1S -0.07883 0.04591 0.07259 -0.02244 -0.00367 52 17 C 1S -0.00101 -0.00161 0.00705 -0.02295 0.01019 53 1PX -0.14819 -0.00916 0.05272 -0.11529 0.02245 54 1PY -0.17787 -0.00282 -0.03816 0.08568 -0.01128 55 1PZ 0.13834 0.09475 -0.15364 -0.01168 -0.00577 56 18 H 1S -0.02156 0.05504 -0.13172 0.05841 -0.06218 57 19 H 1S -0.21829 -0.08681 0.14810 -0.00789 0.07390 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04947 0.09007 1 1 C 1S 0.00094 -0.06290 0.00174 0.00783 0.00213 2 1PX -0.10087 -0.06215 0.01229 -0.00047 -0.06533 3 1PY 0.05376 0.00628 0.00171 -0.03552 0.04439 4 1PZ 0.55724 0.00112 0.13398 -0.03685 0.39043 5 2 C 1S 0.00427 0.02043 -0.01719 0.03488 -0.00870 6 1PX 0.03504 0.02330 0.01491 0.02961 0.05373 7 1PY -0.02268 0.00296 0.00058 -0.00365 -0.03256 8 1PZ -0.21270 0.01326 -0.07729 0.00073 -0.37393 9 3 H 1S 0.00102 -0.00210 -0.00055 -0.00741 0.00450 10 4 C 1S -0.00985 0.00551 0.02768 -0.03286 0.00089 11 1PX 0.04332 0.00984 0.03399 -0.03360 0.06820 12 1PY -0.03508 0.00769 0.02001 -0.02393 -0.03153 13 1PZ -0.33126 -0.01983 -0.00046 -0.00760 -0.39551 14 5 C 1S -0.00709 0.01641 0.02350 -0.00003 0.00034 15 1PX 0.04766 0.01918 0.03778 -0.00614 -0.06608 16 1PY -0.02857 -0.00495 -0.01613 0.00564 0.03664 17 1PZ -0.33372 -0.01779 -0.05259 0.04501 0.38881 18 6 C 1S 0.00227 -0.00464 -0.00395 0.00344 -0.00280 19 1PX -0.08466 -0.00609 -0.02716 0.01281 0.06550 20 1PY 0.04915 -0.00003 0.01128 -0.00632 -0.03648 21 1PZ 0.53031 0.01103 0.14335 -0.06226 -0.41111 22 7 C 1S 0.00044 -0.00404 -0.00272 0.00773 0.00107 23 1PX 0.03318 -0.00767 0.01750 0.00113 -0.06893 24 1PY -0.01879 0.00411 -0.01022 -0.00151 0.03948 25 1PZ -0.19306 0.00790 -0.11552 0.04668 0.41509 26 8 H 1S 0.00146 0.00325 -0.00170 0.00246 -0.00245 27 9 H 1S -0.00188 0.00293 0.00592 0.00042 0.00040 28 10 H 1S -0.00139 0.00237 0.00690 -0.00943 -0.00009 29 11 O 1S 0.02754 -0.19538 -0.09613 -0.02883 0.00371 30 1PX -0.01074 0.08511 0.06155 0.09904 -0.02624 31 1PY 0.00685 0.31186 -0.01401 0.09019 0.00898 32 1PZ -0.01857 0.31342 -0.00995 -0.08212 -0.00261 33 12 O 1S -0.02196 -0.03531 0.14029 0.13228 0.00010 34 1PX 0.04830 0.15258 -0.13776 0.16199 -0.01352 35 1PY 0.04952 -0.26839 -0.13907 0.07383 -0.01532 36 1PZ -0.06186 -0.15923 0.35151 0.24819 0.00159 37 13 S 1S 0.04836 0.15625 -0.21152 0.01729 -0.00632 38 1PX -0.12992 -0.35317 0.34400 -0.44888 0.03244 39 1PY -0.10378 0.61402 0.26990 -0.26578 0.03823 40 1PZ -0.07133 -0.02125 0.47064 0.53137 -0.00217 41 1D 0 -0.04026 0.00026 0.24781 0.31401 -0.00633 42 1D+1 -0.01362 -0.02237 0.02900 0.00499 -0.00498 43 1D-1 -0.00426 0.04492 -0.01437 -0.04483 -0.00876 44 1D+2 -0.02195 0.07885 0.05853 -0.07614 0.01694 45 1D-2 -0.01812 0.10454 0.08849 -0.08296 0.01965 46 14 C 1S -0.04187 -0.02156 0.14874 -0.17881 0.02399 47 1PX -0.07311 -0.08268 0.28111 -0.28657 0.03595 48 1PY -0.05218 -0.06324 0.18581 -0.21423 0.03557 49 1PZ 0.01149 0.02065 -0.12871 0.09908 0.00241 50 15 H 1S -0.08351 0.01197 -0.06772 -0.07373 -0.07666 51 16 H 1S 0.04227 0.05046 0.06546 -0.00134 0.05835 52 17 C 1S -0.02107 0.06272 0.07730 0.01021 -0.00496 53 1PX -0.04768 0.19492 0.16036 0.05466 -0.01885 54 1PY 0.02978 -0.11441 -0.09685 -0.00579 0.00340 55 1PZ -0.00794 0.06631 0.06297 0.00667 -0.02497 56 18 H 1S 0.03036 -0.07750 0.00248 0.00188 0.05326 57 19 H 1S -0.03223 0.01181 -0.02482 -0.03101 -0.06629 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13721 0.16165 0.17055 1 1 C 1S -0.00245 0.13296 -0.25400 0.33339 -0.29921 2 1PX 0.11080 0.39200 -0.24507 0.20924 0.11016 3 1PY -0.15776 -0.04514 0.30194 0.34947 0.23289 4 1PZ 0.05428 0.06586 -0.06193 -0.01222 -0.02649 5 2 C 1S -0.03713 0.14603 0.19062 -0.32198 -0.27638 6 1PX 0.08671 0.39265 0.18550 -0.26304 0.04780 7 1PY -0.14510 0.20513 0.29523 0.31472 -0.22468 8 1PZ -0.00551 0.04434 -0.01111 -0.06844 0.04560 9 3 H 1S -0.04399 -0.03189 0.09230 0.22776 0.07200 10 4 C 1S -0.00198 0.04419 0.11844 -0.01320 0.01730 11 1PX 0.03500 0.21333 0.03174 -0.02980 0.40079 12 1PY -0.02416 0.03633 0.16017 0.16481 0.12029 13 1PZ -0.00680 0.03283 -0.01296 -0.01220 0.06393 14 5 C 1S 0.11146 0.02021 -0.08137 0.02066 0.00723 15 1PX 0.13661 0.19975 -0.02486 -0.01489 0.32459 16 1PY -0.07657 0.03079 0.11994 0.17272 -0.05850 17 1PZ 0.04755 0.02946 -0.01005 -0.02073 0.05280 18 6 C 1S -0.01198 0.07691 0.01268 -0.08170 -0.01219 19 1PX -0.00219 0.13331 0.05158 -0.01202 0.21945 20 1PY -0.04249 0.08260 0.16556 0.23720 0.00748 21 1PZ -0.01063 0.01404 -0.00971 -0.02184 0.03751 22 7 C 1S 0.01097 0.07193 -0.03406 0.07879 0.00008 23 1PX 0.03516 0.12870 -0.09103 -0.03889 0.27365 24 1PY -0.04163 -0.02923 0.16664 0.23902 -0.01790 25 1PZ 0.02199 0.02327 -0.02732 -0.03159 0.04300 26 8 H 1S 0.02879 -0.05691 -0.07946 -0.23617 0.08781 27 9 H 1S 0.04964 0.04748 -0.06112 -0.05955 0.24850 28 10 H 1S -0.00512 0.06116 0.07501 0.04636 0.25484 29 11 O 1S -0.11413 0.00400 -0.03709 -0.01925 0.02168 30 1PX 0.42225 -0.12112 0.08097 0.07702 0.00195 31 1PY -0.23365 -0.00212 -0.10944 0.00083 0.04030 32 1PZ 0.15928 -0.00870 0.03374 0.03076 -0.02158 33 12 O 1S -0.02706 -0.00564 -0.00028 -0.00541 0.00038 34 1PX -0.00641 0.00142 -0.00831 0.00552 0.01527 35 1PY 0.10400 -0.01981 0.05521 0.01343 -0.00140 36 1PZ -0.02387 -0.01715 0.01065 -0.01047 -0.00187 37 13 S 1S -0.06133 0.01374 -0.02299 0.00240 0.00773 38 1PX -0.00245 -0.02047 0.03827 -0.03062 -0.01087 39 1PY -0.21538 0.05887 -0.09879 -0.01668 -0.01880 40 1PZ -0.16287 -0.00985 -0.02249 -0.02075 0.00832 41 1D 0 -0.08483 0.00309 -0.01762 0.00176 0.01068 42 1D+1 -0.05075 -0.01932 -0.00141 -0.01618 0.04307 43 1D-1 0.15487 -0.01976 0.11109 0.03140 -0.03478 44 1D+2 -0.18527 -0.02241 -0.00610 -0.07867 0.07605 45 1D-2 -0.03951 -0.00461 -0.08045 -0.01994 -0.05403 46 14 C 1S -0.04753 -0.15853 0.12966 -0.11663 0.00165 47 1PX 0.10283 0.28264 -0.31876 0.12235 -0.14090 48 1PY -0.07753 -0.21014 0.25438 -0.06665 0.14813 49 1PZ 0.02752 0.11599 -0.10978 0.12365 0.06885 50 15 H 1S -0.00953 -0.07419 0.09776 -0.06656 -0.04663 51 16 H 1S -0.07500 -0.03001 0.11413 0.09990 0.18462 52 17 C 1S 0.20845 -0.26230 -0.11222 0.17952 0.05416 53 1PX 0.46524 0.22421 0.39098 -0.04953 -0.18624 54 1PY -0.34448 0.36804 0.16019 -0.13908 -0.12233 55 1PZ 0.17173 -0.02810 0.04811 0.04673 -0.04117 56 18 H 1S 0.11927 -0.03513 0.00190 -0.08241 0.04759 57 19 H 1S 0.02368 -0.01123 -0.02058 -0.03696 0.00467 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18553 0.19296 1 1 C 1S -0.07505 0.29615 0.10499 -0.13072 -0.06477 2 1PX -0.05661 -0.27202 -0.15820 0.22788 0.01117 3 1PY -0.27557 0.13107 -0.10898 0.12848 -0.00927 4 1PZ 0.03702 -0.01053 -0.09458 0.04503 0.03940 5 2 C 1S 0.03228 -0.32739 -0.11975 -0.17307 -0.00617 6 1PX 0.08081 0.22359 0.22927 0.21963 0.04734 7 1PY -0.30520 0.13128 -0.05539 -0.07760 -0.08544 8 1PZ 0.03950 0.01060 0.07085 0.04820 -0.08332 9 3 H 1S 0.08408 0.00300 -0.00708 0.05336 0.00286 10 4 C 1S -0.00190 -0.14193 0.02731 0.34225 0.03828 11 1PX -0.21969 -0.21139 -0.32026 -0.07877 0.00772 12 1PY 0.04362 -0.13467 0.00186 0.31541 0.03181 13 1PZ -0.04880 -0.03950 -0.02152 -0.05065 -0.01370 14 5 C 1S -0.05119 0.05437 0.11273 0.35589 0.02637 15 1PX 0.30842 0.34785 0.21412 -0.02323 0.01577 16 1PY 0.13547 -0.00885 -0.08943 -0.31194 -0.04029 17 1PZ 0.03818 0.06300 0.03334 0.02244 0.04322 18 6 C 1S -0.07605 0.18715 0.04889 -0.18022 -0.03742 19 1PX 0.16245 0.22097 0.03215 -0.28383 -0.00298 20 1PY 0.49749 -0.12570 -0.00643 -0.13496 0.00057 21 1PZ -0.01956 0.04389 0.01071 -0.03304 -0.01345 22 7 C 1S 0.10781 -0.14188 -0.12447 -0.17581 -0.01798 23 1PX -0.11850 -0.03552 -0.22566 -0.30300 -0.01286 24 1PY 0.44991 -0.18109 0.02106 0.09936 0.03741 25 1PZ -0.05683 0.01763 -0.05024 -0.05518 -0.00016 26 8 H 1S -0.08199 -0.00230 0.01838 0.02252 0.03094 27 9 H 1S -0.00970 0.12473 -0.00532 -0.05975 0.02464 28 10 H 1S 0.08043 -0.02333 -0.08554 -0.05724 0.02548 29 11 O 1S 0.01395 0.00094 0.00850 0.01576 -0.00827 30 1PX -0.03239 0.00005 -0.00393 -0.02926 0.01794 31 1PY 0.01510 -0.00383 0.00033 0.01874 0.00807 32 1PZ -0.01658 0.00164 -0.00582 -0.01001 -0.05399 33 12 O 1S 0.00418 0.00522 -0.00934 0.00258 0.00536 34 1PX 0.00725 0.02188 -0.04629 0.03903 -0.01595 35 1PY -0.02152 0.00943 -0.00692 -0.00596 0.02943 36 1PZ 0.00676 0.01095 -0.01844 0.00316 0.01399 37 13 S 1S 0.00011 -0.00728 0.00714 0.00270 -0.00363 38 1PX 0.00201 -0.00552 0.02295 -0.02222 0.00911 39 1PY 0.02257 0.00273 -0.00950 0.00715 -0.01403 40 1PZ 0.01774 0.01755 -0.03490 0.01387 0.01722 41 1D 0 -0.00057 0.00537 -0.01246 0.01073 -0.00151 42 1D+1 0.04143 0.09366 -0.18406 0.14838 -0.06233 43 1D-1 -0.06122 0.03888 -0.04911 -0.02825 0.12721 44 1D+2 0.03109 0.00127 0.01995 0.04199 -0.13001 45 1D-2 0.05885 0.00465 -0.01562 -0.04632 -0.01672 46 14 C 1S 0.04692 -0.07298 0.02207 -0.03725 0.03655 47 1PX 0.01540 -0.01539 -0.00434 0.00167 -0.01107 48 1PY -0.10104 -0.01994 0.21000 -0.08530 -0.00996 49 1PZ -0.12172 -0.28300 0.42747 -0.12074 -0.02882 50 15 H 1S 0.07780 0.34621 -0.42433 0.13553 -0.00077 51 16 H 1S -0.20453 -0.10712 0.40411 -0.10065 -0.04898 52 17 C 1S -0.04351 0.07933 -0.01500 -0.01233 0.06547 53 1PX -0.08231 -0.00345 -0.00269 -0.05199 -0.15865 54 1PY -0.04941 0.06928 0.05146 0.03363 0.18619 55 1PZ -0.03718 -0.01587 -0.00334 -0.07848 0.57961 56 18 H 1S 0.08693 -0.10550 -0.02544 0.03401 -0.56632 57 19 H 1S 0.03599 -0.10214 -0.00692 -0.05981 0.44331 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21087 1 1 C 1S 0.00972 0.06786 -0.04857 0.11848 -0.00508 2 1PX -0.13121 0.00201 0.11413 -0.00878 -0.12609 3 1PY -0.09519 -0.01776 -0.10959 -0.14835 0.07096 4 1PZ -0.01251 0.01422 0.02653 0.01296 -0.04318 5 2 C 1S -0.00574 -0.02177 0.07098 0.09690 -0.01375 6 1PX 0.15151 0.03173 -0.11736 -0.02936 0.03829 7 1PY -0.07231 0.05043 -0.13282 0.11299 0.03580 8 1PZ 0.03650 -0.02420 0.00178 -0.01687 0.00225 9 3 H 1S 0.06510 -0.07386 -0.24748 0.40286 0.03714 10 4 C 1S -0.25847 0.00233 0.18356 -0.25830 -0.06569 11 1PX 0.14606 -0.00025 -0.01458 -0.14423 0.02388 12 1PY -0.13064 -0.06852 -0.10955 0.22370 -0.02556 13 1PZ 0.03832 0.00368 0.00825 -0.04187 0.01018 14 5 C 1S 0.30428 0.06394 -0.10950 -0.27147 0.07544 15 1PX -0.10392 0.01511 0.05926 -0.10437 -0.02056 16 1PY -0.07360 0.08532 0.09045 -0.33392 0.05994 17 1PZ -0.01327 0.00170 -0.00061 0.01574 -0.00895 18 6 C 1S -0.39703 0.05240 0.17954 -0.15558 -0.06730 19 1PX -0.10786 -0.02471 -0.02508 0.05955 0.05351 20 1PY 0.07305 0.01557 0.10287 -0.00426 -0.05578 21 1PZ -0.02120 -0.00771 -0.01353 0.01021 0.01407 22 7 C 1S 0.45546 0.07028 -0.06176 -0.05604 0.04956 23 1PX 0.06867 -0.04595 -0.02522 0.05111 0.00855 24 1PY 0.05106 -0.06267 0.03268 0.09661 -0.03942 25 1PZ 0.00364 -0.00135 -0.00697 -0.00074 0.00354 26 8 H 1S -0.17595 -0.13684 0.01526 0.48456 -0.10692 27 9 H 1S 0.19768 -0.06526 -0.20246 0.15937 0.11923 28 10 H 1S -0.28000 -0.12206 0.05181 0.12044 -0.05285 29 11 O 1S 0.00694 -0.00505 -0.00171 -0.00834 0.00183 30 1PX -0.00823 0.01359 0.01159 0.00010 0.05341 31 1PY 0.00379 0.00595 0.03110 0.00090 -0.11369 32 1PZ 0.00112 -0.02876 0.02973 0.01194 0.02263 33 12 O 1S -0.00114 -0.00040 -0.00367 -0.00178 0.00417 34 1PX 0.00076 0.09341 0.09312 0.05290 0.11285 35 1PY 0.02206 -0.02768 0.06359 0.01269 -0.06123 36 1PZ -0.00218 0.00774 0.00211 0.00281 0.03301 37 13 S 1S -0.00292 -0.02072 -0.01506 -0.01206 -0.03712 38 1PX 0.00188 -0.04266 -0.03354 -0.01953 -0.02035 39 1PY -0.00575 0.00417 0.01521 0.01460 -0.00241 40 1PZ -0.00385 -0.00945 -0.02730 -0.01592 -0.04618 41 1D 0 0.00935 -0.01295 0.01981 -0.00173 -0.11570 42 1D+1 -0.00191 0.38130 0.41368 0.23723 0.59606 43 1D-1 0.07854 -0.12786 0.29065 0.06972 -0.29491 44 1D+2 0.03596 0.12678 0.03573 0.00788 0.07734 45 1D-2 -0.06738 -0.18085 -0.33810 -0.13920 -0.04948 46 14 C 1S -0.12980 -0.19652 -0.12716 -0.09192 0.36016 47 1PX -0.00399 0.06010 0.12110 0.10876 -0.02154 48 1PY 0.15912 0.15397 0.15033 0.05753 -0.13843 49 1PZ -0.04187 -0.01559 0.03006 0.01899 0.15044 50 15 H 1S 0.14002 0.15352 0.06723 0.03887 -0.36011 51 16 H 1S 0.18571 0.24656 0.21198 0.09245 -0.27035 52 17 C 1S 0.10300 -0.36224 0.26140 -0.04342 0.09843 53 1PX 0.01182 -0.03641 -0.02114 0.05885 0.07280 54 1PY 0.14779 -0.24937 0.14458 0.02057 0.06894 55 1PZ -0.05251 0.18761 -0.07722 0.00887 0.04797 56 18 H 1S -0.12331 0.28327 -0.22077 0.00684 -0.11280 57 19 H 1S -0.15620 0.48125 -0.27318 0.01139 -0.05273 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22630 0.22876 1 1 C 1S 0.01065 0.07259 -0.04652 -0.13585 -0.02996 2 1PX -0.04874 -0.04646 -0.07596 0.15383 0.00479 3 1PY 0.04075 -0.12981 -0.13913 -0.14756 -0.01250 4 1PZ -0.01743 0.00463 -0.00085 0.04289 -0.01492 5 2 C 1S -0.03298 0.08560 0.01159 0.17377 0.00895 6 1PX 0.02234 0.01752 0.10186 -0.13447 0.01616 7 1PY 0.02001 -0.00234 -0.14113 -0.13554 -0.02172 8 1PZ 0.01248 0.00326 0.03007 -0.01070 0.01329 9 3 H 1S 0.04433 -0.09334 0.42885 0.26113 0.00602 10 4 C 1S -0.01511 0.01523 -0.33763 0.02247 0.00380 11 1PX -0.01251 -0.18878 0.03405 -0.04655 0.00560 12 1PY 0.02545 -0.10287 0.24140 0.33858 0.01651 13 1PZ -0.00337 -0.02159 -0.01443 -0.03892 0.00465 14 5 C 1S 0.05698 0.22140 0.19276 -0.04461 0.01992 15 1PX -0.00729 -0.20002 0.06730 -0.04593 0.00343 16 1PY 0.06479 0.14200 0.11293 0.33110 0.01211 17 1PZ -0.01094 -0.04705 -0.00005 -0.03820 -0.00291 18 6 C 1S -0.06357 -0.21758 0.28723 0.04835 0.00416 19 1PX 0.10394 0.01249 -0.31057 0.33242 -0.00327 20 1PY -0.07437 -0.24080 -0.02764 -0.20438 -0.00921 21 1PZ 0.02507 0.02475 -0.04871 0.07273 0.00086 22 7 C 1S 0.01186 -0.34652 -0.07642 -0.09009 -0.00459 23 1PX -0.06392 0.25416 0.23251 -0.27799 -0.00356 24 1PY -0.04555 0.25062 -0.15950 -0.22680 -0.00904 25 1PZ -0.00677 0.01991 0.05241 -0.02471 -0.00114 26 8 H 1S -0.10434 -0.28707 -0.21121 -0.23820 -0.02430 27 9 H 1S 0.15981 0.24862 -0.42551 0.29473 -0.00148 28 10 H 1S -0.07923 0.53287 0.13663 -0.23580 -0.00339 29 11 O 1S -0.00385 -0.00051 0.00520 -0.00186 0.01119 30 1PX -0.08836 -0.00521 -0.00564 0.00966 -0.09865 31 1PY 0.15435 -0.00108 0.00499 -0.00406 -0.00224 32 1PZ -0.02235 0.00165 -0.00913 0.01500 -0.01538 33 12 O 1S -0.00224 -0.00105 0.00021 -0.00050 -0.00033 34 1PX -0.00003 0.00347 0.00162 -0.00314 0.06053 35 1PY 0.13163 -0.00282 0.01390 -0.01866 0.03997 36 1PZ -0.01298 -0.00170 0.00102 -0.00142 0.00145 37 13 S 1S 0.02437 -0.00222 -0.00122 -0.00188 0.01073 38 1PX 0.01678 -0.00305 0.00230 -0.00423 -0.00179 39 1PY 0.04590 0.00501 -0.00178 0.00528 -0.02213 40 1PZ 0.02594 -0.00384 -0.00017 -0.00222 0.00255 41 1D 0 0.12633 -0.00045 0.00638 -0.01227 0.02876 42 1D+1 0.01228 0.00960 0.01422 -0.03412 0.36691 43 1D-1 0.74791 -0.01614 0.07144 -0.11135 0.23863 44 1D+2 0.07234 -0.00052 0.07384 -0.08182 -0.49376 45 1D-2 -0.20041 -0.03480 -0.01667 -0.05711 0.70686 46 14 C 1S 0.23629 -0.06984 0.02296 -0.11262 -0.06632 47 1PX 0.05107 0.03911 0.00172 0.02963 -0.04620 48 1PY -0.10185 0.04074 0.01249 0.04841 0.09767 49 1PZ 0.05316 -0.00043 0.00244 -0.03035 0.06707 50 15 H 1S -0.19655 0.04374 -0.01666 0.08854 0.00030 51 16 H 1S -0.19940 0.07243 -0.02056 0.07867 0.12351 52 17 C 1S -0.17448 -0.02479 0.01036 0.07780 -0.05085 53 1PX -0.08643 0.02298 -0.01788 0.00048 -0.03429 54 1PY -0.08798 0.02482 0.03276 0.03150 0.00818 55 1PZ -0.06082 -0.00446 -0.00400 -0.01039 -0.04850 56 18 H 1S 0.17259 0.01318 -0.01942 -0.05314 0.04597 57 19 H 1S 0.09681 0.00489 -0.01149 -0.05911 -0.00063 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S 0.01722 -0.00379 2 1PX 0.06935 -0.01396 3 1PY -0.02269 0.00177 4 1PZ 0.01084 0.00317 5 2 C 1S 0.03265 0.00311 6 1PX -0.03760 0.00293 7 1PY 0.00762 0.00122 8 1PZ -0.01581 -0.00303 9 3 H 1S -0.00128 0.00150 10 4 C 1S 0.03092 -0.00365 11 1PX -0.01929 0.00164 12 1PY 0.02767 -0.00315 13 1PZ -0.00531 -0.00050 14 5 C 1S -0.03328 0.00010 15 1PX -0.02101 0.00007 16 1PY 0.02396 0.00062 17 1PZ -0.00309 0.00064 18 6 C 1S -0.00550 0.00033 19 1PX 0.04516 -0.00062 20 1PY -0.01720 0.00057 21 1PZ 0.00824 -0.00026 22 7 C 1S -0.02200 0.00197 23 1PX -0.03741 0.00218 24 1PY -0.00227 -0.00081 25 1PZ -0.00602 0.00064 26 8 H 1S 0.00401 0.00032 27 9 H 1S 0.04133 -0.00074 28 10 H 1S -0.01113 -0.00023 29 11 O 1S 0.02138 0.01629 30 1PX 0.09402 0.03486 31 1PY -0.14611 -0.07577 32 1PZ -0.07795 -0.03598 33 12 O 1S -0.00471 -0.13140 34 1PX 0.00879 0.00719 35 1PY 0.05436 0.00779 36 1PZ -0.00672 -0.34268 37 13 S 1S -0.01080 0.06506 38 1PX -0.03916 0.05907 39 1PY -0.13725 -0.01560 40 1PZ -0.02923 -0.24625 41 1D 0 0.02964 0.86995 42 1D+1 0.04968 0.04236 43 1D-1 0.17073 -0.13927 44 1D+2 0.78692 -0.02396 45 1D-2 0.46737 -0.00944 46 14 C 1S -0.12671 0.05770 47 1PX -0.03521 0.04084 48 1PY -0.06250 0.03144 49 1PZ 0.05630 -0.02493 50 15 H 1S 0.02444 -0.01017 51 16 H 1S 0.05112 -0.01762 52 17 C 1S 0.07596 0.02283 53 1PX 0.05759 0.02415 54 1PY 0.02119 0.00301 55 1PZ 0.08237 0.02710 56 18 H 1S -0.07595 -0.01540 57 19 H 1S 0.00345 -0.00011 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07825 2 1PX -0.00790 0.91970 3 1PY 0.00280 0.02068 0.93783 4 1PZ -0.00272 -0.00909 0.00275 0.96116 5 2 C 1S 0.30994 -0.01871 0.49013 -0.04490 1.10260 6 1PX 0.05261 0.12638 0.06424 -0.09187 0.02062 7 1PY -0.48876 0.02356 -0.60535 0.12290 0.01066 8 1PZ 0.05172 -0.09259 0.12981 0.63790 0.00641 9 3 H 1S -0.01364 0.02479 0.00255 0.00283 0.04511 10 4 C 1S 0.29618 -0.39555 -0.27042 -0.04010 -0.00768 11 1PX 0.40961 -0.37682 -0.35596 -0.13519 -0.01344 12 1PY 0.28455 -0.35194 -0.13048 0.01196 -0.01899 13 1PZ 0.03917 -0.13784 0.01370 0.61974 0.00050 14 5 C 1S -0.00606 -0.00155 -0.00282 0.00023 0.29553 15 1PX -0.01313 -0.00231 -0.01256 -0.00125 0.44180 16 1PY 0.01589 0.01815 0.01233 0.00312 -0.20883 17 1PZ -0.00409 -0.00393 -0.00452 0.01027 0.09372 18 6 C 1S -0.02453 0.01471 -0.00435 0.00269 -0.00106 19 1PX -0.01368 -0.00504 -0.00600 0.05318 -0.01663 20 1PY 0.00904 -0.00972 -0.01917 -0.02990 -0.00092 21 1PZ -0.00180 0.05539 -0.03019 -0.31554 -0.00385 22 7 C 1S -0.00307 0.00049 0.00234 -0.00012 -0.02365 23 1PX -0.01933 0.00660 0.02252 -0.00098 -0.01051 24 1PY -0.00131 -0.00601 0.00556 -0.00108 -0.01112 25 1PZ -0.00306 0.00241 0.00521 -0.00228 -0.00200 26 8 H 1S 0.04591 -0.00002 0.05893 -0.00543 -0.01542 27 9 H 1S 0.00695 -0.00754 0.00275 -0.00136 0.04616 28 10 H 1S 0.04715 -0.05027 -0.03648 -0.00503 0.00667 29 11 O 1S -0.01313 -0.00982 -0.00718 -0.00195 0.01815 30 1PX 0.02067 0.00404 0.02011 0.00486 0.05669 31 1PY 0.01699 0.02428 -0.01677 0.00096 0.04591 32 1PZ 0.02488 0.01952 0.00718 0.01131 -0.00961 33 12 O 1S -0.00166 -0.00263 0.00299 0.00100 -0.00218 34 1PX 0.01113 0.01039 0.00140 -0.00634 -0.01005 35 1PY -0.01524 -0.01607 0.00017 -0.00485 0.00179 36 1PZ -0.01157 -0.01611 0.01270 0.00315 -0.00044 37 13 S 1S 0.01517 0.01949 -0.01884 0.00773 -0.00619 38 1PX 0.00203 0.00145 -0.01844 0.01749 0.03020 39 1PY 0.01767 0.03228 0.00425 -0.00615 -0.00713 40 1PZ 0.00275 -0.00292 0.00199 0.00751 -0.01017 41 1D 0 -0.00404 -0.01106 0.00588 0.00383 -0.00386 42 1D+1 0.00720 0.01069 -0.00795 0.00305 0.01143 43 1D-1 0.00905 0.01105 -0.00050 0.00218 -0.00692 44 1D+2 0.01545 0.03087 -0.01067 0.00217 -0.00175 45 1D-2 -0.00578 -0.00587 0.00409 -0.00472 0.00551 46 14 C 1S 0.24644 0.38272 -0.18685 0.07765 -0.00864 47 1PX -0.42025 -0.48404 0.30214 -0.14717 0.02299 48 1PY 0.23578 0.32821 -0.07293 0.07175 -0.01980 49 1PZ -0.10626 -0.15968 0.07726 0.11350 0.00265 50 15 H 1S 0.00977 0.00552 -0.00538 0.04292 0.01262 51 16 H 1S 0.00808 0.01195 -0.01909 -0.02135 0.03098 52 17 C 1S -0.00338 -0.00251 -0.00898 0.00488 0.24826 53 1PX 0.02474 0.00853 0.03916 0.01334 -0.35915 54 1PY 0.01151 -0.01405 0.02070 -0.01334 -0.33002 55 1PZ 0.00385 0.00941 0.00295 -0.03912 -0.00632 56 18 H 1S 0.02400 0.00277 0.03347 -0.06036 -0.01033 57 19 H 1S 0.01930 -0.01183 0.03122 0.06342 -0.01423 6 7 8 9 10 6 1PX 0.97856 7 1PY -0.00239 0.98097 8 1PZ -0.00692 0.00363 1.03069 9 3 H 1S 0.00757 -0.05909 0.00712 0.84793 10 4 C 1S 0.00047 0.01074 -0.00148 0.56862 1.10919 11 1PX 0.00240 0.02119 -0.00521 0.05657 0.00643 12 1PY -0.01854 0.01934 -0.00335 -0.79317 -0.06577 13 1PZ 0.00027 0.00328 0.01546 0.07974 0.00801 14 5 C 1S -0.43060 0.19535 -0.08927 0.01019 -0.02403 15 1PX -0.47081 0.26770 -0.20817 0.00151 0.00061 16 1PY 0.26965 -0.01936 0.10751 -0.00538 0.01665 17 1PZ -0.20464 0.10834 0.60187 0.00071 -0.00103 18 6 C 1S 0.00384 -0.00014 0.00053 0.04433 0.00153 19 1PX 0.01364 -0.01913 0.00736 0.00655 -0.00853 20 1PY 0.00968 0.00505 -0.00127 -0.06317 0.00536 21 1PZ 0.00435 -0.00567 -0.02085 0.00686 -0.00174 22 7 C 1S 0.01493 0.00674 0.00171 -0.01531 0.29330 23 1PX -0.00852 0.01716 0.05102 -0.01482 0.44497 24 1PY 0.02182 -0.01416 -0.02424 0.00350 -0.19893 25 1PZ 0.04902 -0.02834 -0.31816 -0.00335 0.09098 26 8 H 1S 0.02654 -0.00391 0.00414 0.00935 0.00917 27 9 H 1S -0.05609 0.02640 -0.01177 -0.01237 0.04356 28 10 H 1S -0.00643 -0.00201 -0.00076 -0.01354 -0.01924 29 11 O 1S 0.01294 0.02638 -0.00277 -0.00188 0.00494 30 1PX 0.06317 0.04679 0.01207 0.00240 0.00280 31 1PY 0.04077 0.04395 -0.00152 -0.00134 0.00557 32 1PZ -0.00032 -0.01459 -0.01428 0.00196 -0.00592 33 12 O 1S -0.00121 -0.00228 -0.00040 0.00042 0.00082 34 1PX -0.01173 0.00440 0.01111 0.00215 0.01048 35 1PY 0.00084 0.00717 0.00707 -0.00033 0.00819 36 1PZ 0.00081 -0.00487 -0.00508 0.00092 -0.00100 37 13 S 1S -0.00335 0.00048 0.00169 -0.00052 0.00609 38 1PX 0.02372 -0.00705 -0.02431 -0.00652 -0.03753 39 1PY -0.00266 -0.02402 -0.01038 0.00042 -0.01920 40 1PZ -0.00715 -0.01010 -0.00330 0.00149 0.00309 41 1D 0 -0.00391 -0.00733 -0.00805 0.00088 -0.00122 42 1D+1 0.01081 -0.00067 -0.00457 -0.00198 -0.00947 43 1D-1 -0.00732 -0.01003 0.00041 -0.00018 -0.00684 44 1D+2 0.00039 0.00377 -0.00620 -0.00070 -0.00122 45 1D-2 0.00851 0.01275 0.00680 0.00066 0.00783 46 14 C 1S -0.00095 0.02371 -0.00176 -0.01375 -0.02081 47 1PX 0.01812 -0.02532 0.01298 0.01280 0.02913 48 1PY 0.01293 0.04036 -0.00731 -0.01279 0.01108 49 1PZ 0.00554 -0.01488 -0.04616 0.00642 0.00854 50 15 H 1S 0.01190 -0.02213 -0.06667 0.00441 0.00515 51 16 H 1S -0.00478 -0.04178 0.04571 0.01896 -0.01317 52 17 C 1S 0.35399 0.25431 0.02735 -0.00689 0.01961 53 1PX -0.36038 -0.35431 -0.04320 0.01209 -0.03181 54 1PY -0.41785 -0.21831 -0.02472 0.00939 -0.02491 55 1PZ -0.01466 -0.00622 0.13425 0.00087 -0.00181 56 18 H 1S -0.02192 -0.00274 0.02551 0.00542 -0.00424 57 19 H 1S -0.01701 -0.01585 -0.03480 0.00384 -0.00452 11 12 13 14 15 11 1PX 0.98327 12 1PY -0.00942 1.07185 13 1PZ -0.00798 -0.00453 1.03694 14 5 C 1S 0.00326 -0.01707 0.00118 1.10519 15 1PX -0.03125 0.00184 0.04728 -0.00881 0.97016 16 1PY 0.00176 0.00643 -0.03124 0.06901 -0.00078 17 1PZ 0.04985 -0.02900 -0.31932 -0.00661 -0.00539 18 6 C 1S 0.00267 -0.01091 0.00137 0.29320 -0.39587 19 1PX 0.01084 0.00858 0.00330 0.41129 -0.37892 20 1PY -0.02202 0.01705 -0.00524 0.27437 -0.35773 21 1PZ 0.00648 -0.00156 -0.01033 0.04272 -0.13907 22 7 C 1S -0.43186 0.21594 -0.09022 0.00137 0.00003 23 1PX -0.46917 0.27057 -0.21366 -0.00812 0.00805 24 1PY 0.27176 -0.02441 0.10819 -0.00560 0.02088 25 1PZ -0.21347 0.10738 0.63799 -0.00117 -0.00081 26 8 H 1S -0.00062 0.00456 -0.00019 0.56903 -0.05619 27 9 H 1S -0.05525 0.02840 -0.01171 -0.01949 0.01197 28 10 H 1S 0.01631 -0.01169 0.00330 0.04379 -0.05036 29 11 O 1S 0.00632 0.00599 0.00425 0.01040 0.01410 30 1PX 0.00311 0.00021 0.00425 -0.04428 -0.05228 31 1PY 0.00466 0.00141 0.00272 0.00479 0.00749 32 1PZ -0.00772 -0.00686 -0.00339 -0.01661 -0.02012 33 12 O 1S 0.00122 0.00015 -0.00171 -0.00082 -0.00128 34 1PX 0.00914 0.00537 0.00990 -0.00092 0.00006 35 1PY 0.00957 0.00791 0.01035 0.00458 0.00484 36 1PZ -0.00017 -0.00053 -0.00545 -0.00476 -0.00713 37 13 S 1S 0.00698 0.00245 0.00509 0.00974 0.01313 38 1PX -0.03381 -0.02166 -0.03538 -0.00154 -0.00332 39 1PY -0.02324 -0.01549 -0.01929 -0.00399 -0.00397 40 1PZ 0.00510 -0.00098 -0.00740 0.00080 0.00045 41 1D 0 0.00046 -0.00192 -0.00701 -0.00224 -0.00314 42 1D+1 -0.00903 -0.00481 -0.00535 0.00068 0.00045 43 1D-1 -0.00795 -0.00432 -0.00252 -0.00246 -0.00257 44 1D+2 -0.00421 -0.00241 -0.00258 0.00382 0.00491 45 1D-2 0.00705 0.00520 0.00686 -0.00296 -0.00404 46 14 C 1S -0.01812 0.00775 -0.00396 0.01963 0.02687 47 1PX 0.02546 0.02229 0.00684 -0.03537 -0.05024 48 1PY -0.01109 -0.00487 -0.00798 0.01955 0.02522 49 1PZ 0.01574 -0.00468 -0.04032 -0.00661 -0.00784 50 15 H 1S 0.01697 0.00051 -0.06253 -0.00006 0.00074 51 16 H 1S -0.01586 -0.01009 0.03351 -0.00368 -0.00530 52 17 C 1S 0.02510 0.01985 0.00063 -0.02938 -0.02727 53 1PX -0.03991 -0.03201 -0.00754 0.00447 -0.00686 54 1PY -0.03106 -0.02146 -0.00091 0.01099 0.03346 55 1PZ -0.00077 -0.00283 -0.00908 -0.00634 -0.00348 56 18 H 1S -0.00460 -0.00469 -0.00341 -0.00584 0.00560 57 19 H 1S -0.00638 -0.00400 0.00291 0.00307 -0.00288 16 17 18 19 20 16 1PY 1.06470 17 1PZ -0.00518 1.00211 18 6 C 1S -0.28791 -0.03730 1.10439 19 1PX -0.35572 -0.13961 -0.06464 1.04548 20 1PY -0.13502 0.01742 0.02735 -0.03540 0.99289 21 1PZ 0.01830 0.65844 -0.01236 0.00785 -0.00407 22 7 C 1S 0.01074 -0.00096 0.28862 0.04211 -0.48681 23 1PX -0.00897 0.00167 -0.02882 0.11129 0.05016 24 1PY 0.01707 0.00140 0.48797 0.04103 -0.63161 25 1PZ -0.00248 0.00423 -0.04863 -0.09143 0.12451 26 8 H 1S 0.79307 -0.08451 -0.01604 -0.01554 -0.00818 27 9 H 1S 0.01439 0.00009 0.57158 -0.70798 0.33733 28 10 H 1S -0.03777 -0.00424 -0.01865 -0.00378 0.02095 29 11 O 1S -0.00081 0.00158 -0.00059 -0.00153 0.00005 30 1PX 0.01574 0.00201 0.01179 0.01750 0.00960 31 1PY 0.00024 -0.00331 0.00320 0.00314 0.00243 32 1PZ 0.00274 0.00028 0.00301 0.00372 0.00196 33 12 O 1S 0.00023 0.00078 -0.00006 -0.00004 0.00008 34 1PX -0.00111 -0.00352 -0.00017 0.00109 -0.00058 35 1PY -0.00021 0.00315 -0.00131 -0.00050 -0.00064 36 1PZ 0.00268 0.00430 0.00018 0.00020 0.00077 37 13 S 1S -0.00546 -0.00272 -0.00100 -0.00168 -0.00121 38 1PX 0.00451 -0.00012 0.00160 -0.00224 0.00153 39 1PY -0.00207 -0.00605 0.00129 -0.00004 0.00016 40 1PZ -0.00124 0.00105 -0.00065 -0.00126 -0.00024 41 1D 0 0.00082 0.00192 -0.00022 -0.00079 0.00028 42 1D+1 0.00055 0.00005 0.00064 -0.00007 0.00038 43 1D-1 -0.00044 -0.00069 0.00026 0.00021 -0.00019 44 1D+2 -0.00171 0.00078 0.00032 -0.00072 -0.00030 45 1D-2 0.00094 0.00088 0.00107 0.00251 0.00105 46 14 C 1S -0.01568 0.00704 0.00461 0.00292 0.00175 47 1PX 0.02580 -0.00495 -0.00648 0.00005 0.00172 48 1PY -0.01244 0.00840 0.00650 0.00296 0.00009 49 1PZ 0.00448 -0.01164 -0.00219 -0.00653 0.00190 50 15 H 1S -0.00043 -0.00413 -0.00083 -0.00798 0.00440 51 16 H 1S 0.00304 0.00114 -0.00080 0.00297 -0.00361 52 17 C 1S -0.00729 0.00028 0.02606 0.03455 0.02123 53 1PX -0.00857 0.01363 -0.02560 -0.03031 -0.02191 54 1PY -0.00554 -0.00290 -0.02379 -0.03303 -0.02111 55 1PZ -0.00554 -0.03564 0.00102 0.00408 -0.00014 56 18 H 1S -0.00116 -0.04890 0.00178 0.00272 0.00027 57 19 H 1S 0.00324 0.06021 -0.00031 -0.00107 -0.00088 21 22 23 24 25 21 1PZ 1.01525 22 7 C 1S 0.05163 1.10460 23 1PX -0.09268 -0.05970 1.02897 24 1PY 0.12291 -0.03782 0.04272 1.00157 25 1PZ 0.62275 -0.00568 0.00306 0.00520 0.98389 26 8 H 1S -0.00267 0.04453 -0.00226 0.06344 -0.00575 27 9 H 1S -0.14658 -0.01813 -0.00158 -0.01974 0.00101 28 10 H 1S -0.00327 0.57122 -0.65096 -0.45793 -0.06597 29 11 O 1S -0.00201 -0.00038 -0.00110 0.00035 -0.00006 30 1PX -0.00147 0.00163 0.00077 0.00099 -0.00596 31 1PY -0.00055 0.00191 0.00150 -0.00006 0.00275 32 1PZ 0.00621 0.00146 0.00327 -0.00120 -0.00470 33 12 O 1S 0.00103 -0.00038 -0.00040 0.00013 -0.00087 34 1PX -0.00775 -0.00179 -0.00332 0.00120 0.00386 35 1PY -0.00671 -0.00175 -0.00313 0.00091 -0.00121 36 1PZ 0.00397 -0.00091 -0.00059 0.00045 -0.00462 37 13 S 1S -0.00178 0.00057 0.00014 -0.00104 0.00182 38 1PX 0.02175 0.00763 0.01189 -0.00389 -0.00108 39 1PY 0.00999 0.00354 0.00668 -0.00152 0.00631 40 1PZ 0.00496 -0.00090 -0.00106 -0.00011 -0.00222 41 1D 0 0.00486 -0.00068 -0.00063 0.00007 -0.00295 42 1D+1 0.00363 0.00253 0.00360 -0.00129 0.00020 43 1D-1 0.00090 0.00127 0.00229 -0.00086 0.00062 44 1D+2 0.00213 0.00178 0.00332 -0.00091 0.00106 45 1D-2 -0.00367 -0.00115 -0.00182 0.00092 -0.00028 46 14 C 1S 0.00013 0.02425 0.03423 -0.01348 0.00760 47 1PX -0.00462 -0.03342 -0.04503 0.02165 -0.00735 48 1PY 0.00456 0.01298 0.02206 -0.00811 0.00072 49 1PZ 0.03070 -0.00967 -0.01175 0.00467 -0.01460 50 15 H 1S 0.04347 0.00131 0.00256 -0.00097 -0.00310 51 16 H 1S -0.02542 0.00468 0.00645 -0.00106 0.00319 52 17 C 1S 0.00531 0.00428 0.00264 -0.00090 -0.00229 53 1PX 0.00248 -0.00568 0.00038 -0.00207 -0.00947 54 1PY -0.00806 -0.00755 -0.00451 -0.00066 0.00568 55 1PZ -0.01016 0.00008 -0.00399 0.00210 0.02647 56 18 H 1S -0.00169 -0.00170 -0.00754 0.00353 0.03481 57 19 H 1S 0.00256 -0.00135 0.00612 -0.00414 -0.04194 26 27 28 29 30 26 8 H 1S 0.85236 27 9 H 1S -0.01330 0.85082 28 10 H 1S -0.01322 -0.01248 0.85440 29 11 O 1S 0.00120 0.00160 0.00114 1.86813 30 1PX -0.00808 -0.00945 0.00193 0.15675 1.47879 31 1PY -0.00254 -0.00001 0.00044 0.07015 0.21904 32 1PZ -0.00245 -0.00283 -0.00137 0.16260 -0.17528 33 12 O 1S 0.00008 -0.00020 0.00024 0.02024 -0.00662 34 1PX -0.00120 -0.00018 0.00205 0.03591 -0.03770 35 1PY 0.00022 0.00073 0.00216 -0.10268 -0.03086 36 1PZ 0.00053 -0.00113 0.00027 0.03023 -0.03265 37 13 S 1S -0.00046 0.00206 0.00036 0.00017 0.06519 38 1PX 0.00289 0.00009 -0.00735 -0.08909 0.10837 39 1PY 0.00040 -0.00037 -0.00484 0.23194 0.16195 40 1PZ 0.00033 0.00011 0.00050 0.08634 0.01405 41 1D 0 0.00038 -0.00043 0.00012 0.01793 -0.04471 42 1D+1 0.00053 0.00022 -0.00190 -0.02481 0.03094 43 1D-1 0.00003 -0.00015 -0.00145 0.06178 0.02278 44 1D+2 -0.00076 0.00085 -0.00139 -0.03639 -0.07249 45 1D-2 -0.00144 -0.00100 0.00151 -0.00089 0.07270 46 14 C 1S -0.00883 0.00541 -0.00736 0.01049 0.03697 47 1PX 0.01193 -0.00953 0.01274 0.02183 0.05328 48 1PY -0.01013 0.00346 -0.00525 -0.00271 0.02402 49 1PZ 0.00374 -0.00205 0.00330 -0.01525 -0.01653 50 15 H 1S 0.00183 0.00064 0.00068 -0.00198 0.00415 51 16 H 1S 0.00588 0.00044 -0.00333 0.01609 -0.00495 52 17 C 1S -0.01433 -0.00904 0.00597 0.08066 -0.34196 53 1PX 0.00703 0.00630 -0.00786 0.25127 -0.50338 54 1PY 0.01975 0.01010 -0.00585 -0.13885 0.38263 55 1PZ -0.00290 -0.00118 -0.00016 0.09726 -0.26301 56 18 H 1S 0.01413 -0.00094 0.00015 -0.01383 0.01202 57 19 H 1S 0.00916 0.00099 -0.00038 0.01896 -0.01652 31 32 33 34 35 31 1PY 1.52042 32 1PZ -0.11313 1.70490 33 12 O 1S -0.02957 0.04524 1.88525 34 1PX -0.11421 -0.07128 0.00987 1.77371 35 1PY 0.16938 0.15748 0.01227 0.01687 1.70568 36 1PZ 0.01482 0.12686 -0.27200 0.06620 -0.00191 37 13 S 1S -0.15040 -0.07034 0.08300 -0.10425 0.02305 38 1PX 0.31276 0.15032 0.00510 0.39041 -0.01872 39 1PY -0.50600 -0.37327 0.01679 -0.02112 0.51853 40 1PZ -0.21242 0.14731 -0.35348 -0.01185 0.08175 41 1D 0 -0.01905 0.16105 0.07077 -0.02436 -0.02446 42 1D+1 0.10501 0.01744 -0.00868 -0.37665 0.00528 43 1D-1 -0.20660 -0.03725 -0.00130 0.00069 -0.35517 44 1D+2 0.08575 0.10795 -0.00080 0.00626 0.06323 45 1D-2 0.13336 0.03983 -0.00073 0.05149 0.09253 46 14 C 1S 0.04537 -0.01869 0.00685 0.12090 0.06292 47 1PX 0.06966 -0.02056 0.00936 0.16784 0.08503 48 1PY 0.07182 0.01140 0.00577 0.13213 0.02721 49 1PZ -0.01595 -0.00396 0.02213 -0.06583 -0.03753 50 15 H 1S 0.00100 -0.01695 0.02155 -0.01861 -0.01109 51 16 H 1S -0.05053 -0.01044 -0.00444 -0.00411 0.02749 52 17 C 1S 0.11984 -0.14195 -0.00557 0.00429 0.00125 53 1PX 0.26620 -0.30850 -0.01221 -0.01895 0.04752 54 1PY -0.00540 0.17053 0.00627 0.01523 -0.04200 55 1PZ 0.10858 -0.01903 -0.00412 -0.00421 0.01056 56 18 H 1S 0.00908 -0.00727 0.00254 0.00946 -0.03479 57 19 H 1S -0.02761 0.08305 0.00848 -0.00167 0.01411 36 37 38 39 40 36 1PZ 1.32696 37 13 S 1S 0.24465 1.83090 38 1PX -0.11053 0.27528 1.04354 39 1PY 0.10625 -0.09189 -0.02049 0.76783 40 1PZ -0.78894 0.20148 0.13814 -0.05228 0.78740 41 1D 0 0.26677 -0.04021 -0.00748 0.00867 -0.19061 42 1D+1 -0.06326 0.08219 0.07450 -0.00598 0.03984 43 1D-1 -0.00894 -0.02726 -0.00397 0.00056 0.00298 44 1D+2 0.00171 0.02003 0.01464 -0.07187 0.00866 45 1D-2 0.00823 -0.01679 -0.06474 -0.06997 -0.01398 46 14 C 1S -0.01767 0.07588 -0.36022 -0.18644 0.05343 47 1PX -0.04103 0.15528 -0.48467 -0.29818 0.08125 48 1PY -0.03516 0.11649 -0.41050 -0.10540 0.05795 49 1PZ 0.06020 -0.07015 0.20419 0.11034 0.08098 50 15 H 1S 0.05570 -0.01019 -0.00058 -0.00588 0.06227 51 16 H 1S -0.00917 0.00573 0.01587 -0.04681 -0.02604 52 17 C 1S -0.02788 0.05133 0.00308 0.02520 0.01635 53 1PX -0.04884 0.08965 0.04379 -0.04049 0.00192 54 1PY 0.02349 -0.04450 -0.02804 0.04695 0.01060 55 1PZ -0.02268 0.04583 0.01204 0.02149 0.00483 56 18 H 1S -0.00401 0.01623 -0.04208 0.09957 0.01400 57 19 H 1S 0.01568 0.00016 -0.00838 -0.00668 0.02274 41 42 43 44 45 41 1D 0 0.08237 42 1D+1 -0.00674 0.10895 43 1D-1 0.00657 -0.00581 0.10131 44 1D+2 0.00487 0.00221 -0.02910 0.02250 45 1D-2 -0.00542 -0.01997 -0.03989 0.01359 0.03927 46 14 C 1S -0.03146 -0.07739 -0.04427 0.01796 0.07725 47 1PX -0.04528 -0.12237 -0.07754 0.00282 0.11961 48 1PY -0.02760 -0.09634 -0.04334 0.06297 0.06791 49 1PZ 0.07311 0.00791 -0.00307 -0.01108 -0.04939 50 15 H 1S 0.04203 -0.02001 -0.01712 -0.00762 -0.00395 51 16 H 1S -0.02170 0.01961 0.00968 -0.02863 0.00696 52 17 C 1S -0.01104 0.00565 -0.00651 0.00609 -0.01562 53 1PX -0.02764 0.02098 -0.04137 0.02304 -0.02288 54 1PY 0.01970 -0.01578 0.03251 -0.01710 0.02032 55 1PZ -0.01498 0.00605 -0.01057 0.00568 -0.00630 56 18 H 1S -0.00222 -0.01038 0.02602 -0.01636 -0.00254 57 19 H 1S 0.02035 -0.00304 0.00559 0.00579 -0.00324 46 47 48 49 50 46 14 C 1S 1.13368 47 1PX 0.06714 1.11263 48 1PY 0.00228 0.04425 1.16924 49 1PZ -0.00381 -0.01382 0.02044 1.19145 50 15 H 1S 0.50515 0.06054 -0.11950 0.81397 0.80514 51 16 H 1S 0.50647 0.02679 -0.72973 -0.39204 0.04163 52 17 C 1S -0.02252 -0.01161 -0.02271 0.01301 0.00295 53 1PX -0.01144 -0.04213 -0.00737 0.01428 0.00198 54 1PY 0.02419 0.01129 0.02058 -0.01571 -0.00261 55 1PZ -0.00889 -0.01554 -0.00919 0.00915 0.00713 56 18 H 1S 0.00374 -0.00064 -0.00276 0.00178 0.00901 57 19 H 1S -0.00217 -0.00605 -0.00326 -0.00565 -0.00913 51 52 53 54 55 51 16 H 1S 0.80712 52 17 C 1S 0.00513 1.09746 53 1PX -0.00387 -0.05989 0.82942 54 1PY -0.00004 0.09345 0.06063 0.99129 55 1PZ -0.00095 -0.04515 -0.09518 0.05479 1.10128 56 18 H 1S 0.00519 0.52293 -0.14190 0.60350 0.54066 57 19 H 1S 0.00846 0.52935 0.18389 0.27407 -0.75227 56 57 56 18 H 1S 0.84478 57 19 H 1S 0.00187 0.85289 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07825 2 1PX 0.00000 0.91970 3 1PY 0.00000 0.00000 0.93783 4 1PZ 0.00000 0.00000 0.00000 0.96116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10260 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.97856 7 1PY 0.00000 0.98097 8 1PZ 0.00000 0.00000 1.03069 9 3 H 1S 0.00000 0.00000 0.00000 0.84793 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PX 0.98327 12 1PY 0.00000 1.07185 13 1PZ 0.00000 0.00000 1.03694 14 5 C 1S 0.00000 0.00000 0.00000 1.10519 15 1PX 0.00000 0.00000 0.00000 0.00000 0.97016 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PY 1.06470 17 1PZ 0.00000 1.00211 18 6 C 1S 0.00000 0.00000 1.10439 19 1PX 0.00000 0.00000 0.00000 1.04548 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99289 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 1PZ 1.01525 22 7 C 1S 0.00000 1.10460 23 1PX 0.00000 0.00000 1.02897 24 1PY 0.00000 0.00000 0.00000 1.00157 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.98389 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85236 27 9 H 1S 0.00000 0.85082 28 10 H 1S 0.00000 0.00000 0.85440 29 11 O 1S 0.00000 0.00000 0.00000 1.86813 30 1PX 0.00000 0.00000 0.00000 0.00000 1.47879 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.52042 32 1PZ 0.00000 1.70490 33 12 O 1S 0.00000 0.00000 1.88525 34 1PX 0.00000 0.00000 0.00000 1.77371 35 1PY 0.00000 0.00000 0.00000 0.00000 1.70568 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 1.32696 37 13 S 1S 0.00000 1.83090 38 1PX 0.00000 0.00000 1.04354 39 1PY 0.00000 0.00000 0.00000 0.76783 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.78740 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 0.08237 42 1D+1 0.00000 0.10895 43 1D-1 0.00000 0.00000 0.10131 44 1D+2 0.00000 0.00000 0.00000 0.02250 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.03927 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 1.13368 47 1PX 0.00000 1.11263 48 1PY 0.00000 0.00000 1.16924 49 1PZ 0.00000 0.00000 0.00000 1.19145 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.80514 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 0.80712 52 17 C 1S 0.00000 1.09746 53 1PX 0.00000 0.00000 0.82942 54 1PY 0.00000 0.00000 0.00000 0.99129 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10128 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 0.84478 57 19 H 1S 0.00000 0.85289 Gross orbital populations: 1 1 1 C 1S 1.07825 2 1PX 0.91970 3 1PY 0.93783 4 1PZ 0.96116 5 2 C 1S 1.10260 6 1PX 0.97856 7 1PY 0.98097 8 1PZ 1.03069 9 3 H 1S 0.84793 10 4 C 1S 1.10919 11 1PX 0.98327 12 1PY 1.07185 13 1PZ 1.03694 14 5 C 1S 1.10519 15 1PX 0.97016 16 1PY 1.06470 17 1PZ 1.00211 18 6 C 1S 1.10439 19 1PX 1.04548 20 1PY 0.99289 21 1PZ 1.01525 22 7 C 1S 1.10460 23 1PX 1.02897 24 1PY 1.00157 25 1PZ 0.98389 26 8 H 1S 0.85236 27 9 H 1S 0.85082 28 10 H 1S 0.85440 29 11 O 1S 1.86813 30 1PX 1.47879 31 1PY 1.52042 32 1PZ 1.70490 33 12 O 1S 1.88525 34 1PX 1.77371 35 1PY 1.70568 36 1PZ 1.32696 37 13 S 1S 1.83090 38 1PX 1.04354 39 1PY 0.76783 40 1PZ 0.78740 41 1D 0 0.08237 42 1D+1 0.10895 43 1D-1 0.10131 44 1D+2 0.02250 45 1D-2 0.03927 46 14 C 1S 1.13368 47 1PX 1.11263 48 1PY 1.16924 49 1PZ 1.19145 50 15 H 1S 0.80514 51 16 H 1S 0.80712 52 17 C 1S 1.09746 53 1PX 0.82942 54 1PY 0.99129 55 1PZ 1.10128 56 18 H 1S 0.84478 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896934 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092815 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201248 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854400 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572254 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691591 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 4.784067 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.607006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805137 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807118 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019443 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 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 0.852894 Mulliken charges: 1 1 C 0.103066 2 C -0.092815 3 H 0.152072 4 C -0.201248 5 C -0.142162 6 C -0.158012 7 C -0.119036 8 H 0.147642 9 H 0.149181 10 H 0.145600 11 O -0.572254 12 O -0.691591 13 S 1.215933 14 C -0.607006 15 H 0.194863 16 H 0.192882 17 C -0.019443 18 H 0.155221 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103066 2 C -0.092815 4 C -0.049176 5 C 0.005480 6 C -0.008831 7 C 0.026563 11 O -0.572254 12 O -0.691591 13 S 1.215933 14 C -0.219260 17 C 0.282884 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4441 Y= -0.9231 Z= 2.6664 Tot= 3.1697 N-N= 3.431209722087D+02 E-N=-6.145724984226D+02 KE=-3.440780378820D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164599 -0.938724 2 O -1.103581 -1.088996 3 O -1.065828 -0.917337 4 O -1.003197 -0.996261 5 O -0.980795 -0.942760 6 O -0.920412 -0.884453 7 O -0.861088 -0.837741 8 O -0.810159 -0.726938 9 O -0.785178 -0.775389 10 O -0.706048 -0.673644 11 O -0.649438 -0.581844 12 O -0.616405 -0.549606 13 O -0.590196 -0.545191 14 O -0.587715 -0.554950 15 O -0.572376 -0.571997 16 O -0.545479 -0.494903 17 O -0.535341 -0.463288 18 O -0.526534 -0.505368 19 O -0.515154 -0.451734 20 O -0.487798 -0.437021 21 O -0.474615 -0.430491 22 O -0.468022 -0.415075 23 O -0.450904 -0.407610 24 O -0.445703 -0.378319 25 O -0.409667 -0.292069 26 O -0.396673 -0.290034 27 O -0.359023 -0.392929 28 O -0.348022 -0.387013 29 O -0.328880 -0.272215 30 V 0.004045 -0.286040 31 V 0.005488 -0.279941 32 V 0.010271 -0.112217 33 V 0.026759 -0.144412 34 V 0.049472 -0.127060 35 V 0.090074 -0.244020 36 V 0.111620 -0.130449 37 V 0.123300 -0.211520 38 V 0.137209 -0.203385 39 V 0.161647 -0.226198 40 V 0.170551 -0.208466 41 V 0.174432 -0.172424 42 V 0.178257 -0.223232 43 V 0.180077 -0.226119 44 V 0.185534 -0.201744 45 V 0.192960 -0.249410 46 V 0.200418 -0.249362 47 V 0.202219 -0.237087 48 V 0.206770 -0.196651 49 V 0.209258 -0.238086 50 V 0.210867 -0.180439 51 V 0.216956 -0.144508 52 V 0.220319 -0.229987 53 V 0.222538 -0.228573 54 V 0.226298 -0.190817 55 V 0.228761 -0.122972 56 V 0.233999 -0.106276 57 V 0.266775 -0.032235 Total kinetic energy from orbitals=-3.440780378820D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RPM6|ZDO|C8H8O2S1|CH3114|08-Mar-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||EndoProd_optfreq_Min_PM6_1||0,1|C,-0.4575047007,-0. 4925829157,0.5776295642|C,-0.6698929615,0.8040555059,0.0805167927|H,-1 .3589764292,-2.4288184424,0.9315510272|C,-1.5168068733,-1.4210357635,0 .550719082|C,-1.9315349116,1.1508614792,-0.4349923087|C,-2.9735775439, 0.2257931893,-0.4552281663|C,-2.7636010853,-1.0669444597,0.0393534948| H,-2.0972565098,2.1546347995,-0.825783003|H,-3.9457761365,0.5059701443 ,-0.8560185197|H,-3.5730623728,-1.7949385418,0.0224555869|O,1.56760087 11,1.5712418019,0.7885826672|O,2.4656135728,-0.2332909164,-0.824174705 2|S,2.2691518762,0.0484353836,0.5989508569|C,0.840467861,-0.9332987784 ,1.1627950048|H,0.7973172778,-0.8525863208,2.268615269|H,1.034256062,- 2.0009682986,0.938123585|C,0.3971654939,1.864353979,0.0263954276|H,0.0 546121536,2.8189497346,0.4801657845|H,0.7116063563,2.0473834202,-1.024 2994401||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=8.667e- 009|RMSF=1.484e-005|Dipole=-0.656673,-0.1674776,1.0468619|PG=C01 [X(C8 H8O2S1)]||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 20:10:31 2017. 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.chk" -------------------------- EndoProd_optfreq_Min_PM6_1 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4575047007,-0.4925829157,0.5776295642 C,0,-0.6698929615,0.8040555059,0.0805167927 H,0,-1.3589764292,-2.4288184424,0.9315510272 C,0,-1.5168068733,-1.4210357635,0.550719082 C,0,-1.9315349116,1.1508614792,-0.4349923087 C,0,-2.9735775439,0.2257931893,-0.4552281663 C,0,-2.7636010853,-1.0669444597,0.0393534948 H,0,-2.0972565098,2.1546347995,-0.825783003 H,0,-3.9457761365,0.5059701443,-0.8560185197 H,0,-3.5730623728,-1.7949385418,0.0224555869 O,0,1.5676008711,1.5712418019,0.7885826672 O,0,2.4656135728,-0.2332909164,-0.8241747052 S,0,2.2691518762,0.0484353836,0.5989508569 C,0,0.840467861,-0.9332987784,1.1627950048 H,0,0.7973172778,-0.8525863208,2.268615269 H,0,1.034256062,-2.0009682986,0.938123585 C,0,0.3971654939,1.864353979,0.0263954276 H,0,0.0546121536,2.8189497346,0.4801657845 H,0,0.7116063563,2.0473834202,-1.0242994401 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4048 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.4904 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.4063 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.5052 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3933 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.4 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.0883 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.0888 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.6873 calculate D2E/DX2 analytically ! ! R14 R(11,17) 1.4272 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.464 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1096 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1081 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.1119 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.1982 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.9238 calculate D2E/DX2 analytically ! ! A3 A(4,1,14) 117.8676 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 119.5353 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 123.7595 calculate D2E/DX2 analytically ! ! A6 A(5,2,17) 116.6841 calculate D2E/DX2 analytically ! ! A7 A(1,4,3) 119.6226 calculate D2E/DX2 analytically ! ! A8 A(1,4,7) 120.8202 calculate D2E/DX2 analytically ! ! A9 A(3,4,7) 119.5569 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 120.827 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 119.6689 calculate D2E/DX2 analytically ! ! A12 A(6,5,8) 119.504 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 119.7154 calculate D2E/DX2 analytically ! ! A14 A(5,6,9) 120.1626 calculate D2E/DX2 analytically ! ! A15 A(7,6,9) 120.1218 calculate D2E/DX2 analytically ! ! A16 A(4,7,6) 119.9036 calculate D2E/DX2 analytically ! ! A17 A(4,7,10) 120.0683 calculate D2E/DX2 analytically ! ! A18 A(6,7,10) 120.028 calculate D2E/DX2 analytically ! ! A19 A(13,11,17) 117.7958 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 109.7989 calculate D2E/DX2 analytically ! ! A21 A(1,14,15) 109.6274 calculate D2E/DX2 analytically ! ! A22 A(1,14,16) 110.9526 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 106.1971 calculate D2E/DX2 analytically ! ! A24 A(2,17,11) 114.677 calculate D2E/DX2 analytically ! ! A25 A(2,17,18) 111.8361 calculate D2E/DX2 analytically ! ! A26 A(2,17,19) 110.5116 calculate D2E/DX2 analytically ! ! A27 A(11,17,18) 102.1922 calculate D2E/DX2 analytically ! ! A28 A(11,17,19) 107.8511 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 109.371 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0746 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,17) -178.3447 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,5) -178.876 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,17) 2.8538 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 179.8212 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) -0.005 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,3) -1.3168 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,7) 178.857 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,15) 97.0523 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,16) -145.968 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -81.7642 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 35.2155 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,6) 0.1774 calculate D2E/DX2 analytically ! ! D14 D(1,2,5,8) -179.6951 calculate D2E/DX2 analytically ! ! D15 D(17,2,5,6) 178.5679 calculate D2E/DX2 analytically ! ! D16 D(17,2,5,8) -1.3047 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,11) -13.5088 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,18) -129.2615 calculate D2E/DX2 analytically ! ! D19 D(1,2,17,19) 108.6373 calculate D2E/DX2 analytically ! ! D20 D(5,2,17,11) 168.1756 calculate D2E/DX2 analytically ! ! D21 D(5,2,17,18) 52.4229 calculate D2E/DX2 analytically ! ! D22 D(5,2,17,19) -69.6783 calculate D2E/DX2 analytically ! ! D23 D(1,4,7,6) -0.0154 calculate D2E/DX2 analytically ! ! D24 D(1,4,7,10) 179.8632 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,6) -179.8417 calculate D2E/DX2 analytically ! ! D26 D(3,4,7,10) 0.0368 calculate D2E/DX2 analytically ! ! D27 D(2,5,6,7) -0.1981 calculate D2E/DX2 analytically ! ! D28 D(2,5,6,9) 179.9568 calculate D2E/DX2 analytically ! ! D29 D(8,5,6,7) 179.6746 calculate D2E/DX2 analytically ! ! D30 D(8,5,6,9) -0.1705 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,4) 0.1161 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) -179.7625 calculate D2E/DX2 analytically ! ! D33 D(9,6,7,4) 179.9613 calculate D2E/DX2 analytically ! ! D34 D(9,6,7,10) 0.0827 calculate D2E/DX2 analytically ! ! D35 D(17,11,13,12) 50.6688 calculate D2E/DX2 analytically ! ! D36 D(13,11,17,2) 48.5955 calculate D2E/DX2 analytically ! ! D37 D(13,11,17,18) 169.7973 calculate D2E/DX2 analytically ! ! D38 D(13,11,17,19) -74.9834 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 -0.457505 -0.492583 0.577630 2 6 0 -0.669893 0.804056 0.080517 3 1 0 -1.358976 -2.428818 0.931551 4 6 0 -1.516807 -1.421036 0.550719 5 6 0 -1.931535 1.150861 -0.434992 6 6 0 -2.973578 0.225793 -0.455228 7 6 0 -2.763601 -1.066944 0.039353 8 1 0 -2.097257 2.154635 -0.825783 9 1 0 -3.945776 0.505970 -0.856019 10 1 0 -3.573062 -1.794939 0.022456 11 8 0 1.567601 1.571242 0.788583 12 8 0 2.465614 -0.233291 -0.824175 13 16 0 2.269152 0.048435 0.598951 14 6 0 0.840468 -0.933299 1.162795 15 1 0 0.797317 -0.852586 2.268615 16 1 0 1.034256 -2.000968 0.938124 17 6 0 0.397165 1.864354 0.026395 18 1 0 0.054612 2.818950 0.480166 19 1 0 0.711606 2.047383 -1.024299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404814 0.000000 3 H 2.164929 3.413293 0.000000 4 C 1.408854 2.426805 1.088839 0.000000 5 C 2.428802 1.406330 3.874193 2.785369 0.000000 6 C 2.813091 2.434825 3.402507 2.417883 1.393562 7 C 2.436742 2.808193 2.150276 1.393331 2.415782 8 H 3.415569 2.163980 4.964003 3.875190 1.089836 9 H 3.901345 3.420141 4.301154 3.404725 2.156459 10 H 3.422141 3.896990 2.475971 2.155702 3.403176 11 O 2.899125 2.469071 4.958405 4.303937 3.730658 12 O 3.252216 3.424318 4.746620 4.377299 4.626257 13 S 2.779894 3.078591 4.405760 4.061423 4.464320 14 C 1.490430 2.543799 2.669758 2.483801 3.818461 15 H 2.136262 3.112064 2.986947 2.937596 4.332428 16 H 2.151867 3.392311 2.431185 2.644679 4.540418 17 C 2.566997 1.505249 4.725957 3.838228 2.478870 18 H 3.352314 2.178170 5.453536 4.522368 2.750421 19 H 3.222488 2.162180 5.305568 4.413212 2.852583 6 7 8 9 10 6 C 0.000000 7 C 1.399954 0.000000 8 H 2.150739 3.401624 0.000000 9 H 1.088256 2.161779 2.477102 0.000000 10 H 2.161231 1.088801 4.300772 2.490946 0.000000 11 O 4.896897 5.126469 4.046938 5.851226 6.192297 12 O 5.470985 5.365198 5.149949 6.453948 6.294532 13 S 5.350604 5.185154 5.052867 6.399344 6.153198 14 C 4.302143 3.777472 4.703190 5.390291 4.639186 15 H 4.775131 4.206625 5.195887 5.840030 5.003347 16 H 4.791933 4.012967 5.494249 5.856996 4.701944 17 C 3.778724 4.310815 2.651907 4.635192 5.399365 18 H 4.095040 4.820458 2.603335 4.810236 5.887061 19 H 4.150014 4.786174 2.817911 4.908715 5.849574 11 12 13 14 15 11 O 0.000000 12 O 2.581424 0.000000 13 S 1.687327 1.463985 0.000000 14 C 2.634669 2.660669 1.822871 0.000000 15 H 2.942580 3.568205 2.401232 1.109601 0.000000 16 H 3.614900 2.877353 2.416622 1.108129 1.773451 17 C 1.427152 3.066278 2.670152 3.052013 3.545340 18 H 1.985203 4.102488 3.548809 3.893960 4.150944 19 H 2.060577 2.884106 3.009432 3.699250 4.388674 16 17 18 19 16 H 0.000000 17 C 4.022170 0.000000 18 H 4.939741 1.111082 0.000000 19 H 4.510472 1.111905 1.813938 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559131 -0.652416 0.244031 2 6 0 -0.662897 0.741153 0.100153 3 1 0 -1.645854 -2.524807 0.233846 4 6 0 -1.718813 -1.443735 0.126468 5 6 0 -1.918135 1.319746 -0.159412 6 6 0 -3.059716 0.528441 -0.271850 7 6 0 -2.958113 -0.860514 -0.129185 8 1 0 -2.000326 2.400165 -0.276374 9 1 0 -4.025785 0.987649 -0.472202 10 1 0 -3.846126 -1.483966 -0.219903 11 8 0 1.707513 1.098926 0.691309 12 8 0 2.225612 -0.319251 -1.402515 13 16 0 2.201791 -0.385635 0.059770 14 6 0 0.727561 -1.342270 0.543875 15 1 0 0.800865 -1.537078 1.633779 16 1 0 0.770705 -2.332926 0.049214 17 6 0 0.512309 1.679113 0.170124 18 1 0 0.330759 2.517089 0.876763 19 1 0 0.743725 2.089542 -0.837015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1489667 0.7368972 0.6155597 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.056604149346 -1.232886664957 0.461152568525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.252694595919 1.400575704649 0.189261362930 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 H3 Shell 3 S 6 bf 9 - 9 -3.110212684184 -4.771193568418 0.441905464188 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 C4 Shell 4 SP 6 bf 10 - 13 -3.248085480370 -2.728263880452 0.238990667177 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 14 - 17 -3.624749560039 2.493957574191 -0.301244881457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 18 - 21 -5.782025512663 0.998607961575 -0.513722645181 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 22 - 25 -5.590024095347 -1.626136142425 -0.244124763442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.780069059459 4.535654529060 -0.522271424160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -7.607631409620 1.866385441470 -0.892332069253 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 -7.268124294083 -2.804290174195 -0.415557307530 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 3.226731294410 2.076668939095 1.306383870530 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 4.205797496887 -0.603297383922 -2.650369676017 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 4.160781407373 -0.728745223481 0.112949493098 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 1.374891304946 -2.536523375443 1.027773950209 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 1.513414960116 -2.904656014717 3.087394771151 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 1.456420545300 -4.408591954468 0.093001852293 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 0.968123578454 3.173064094490 0.321486916855 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 0.625043576258 4.756608640919 1.656842462577 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 1.405436579033 3.948662604896 -1.581728248640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1209722087 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: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 3\diels-alder\endo\Product\EndoProd_optfreq_Min_PM6_1.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) = -0.780082406369E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00320 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70605 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58771 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02676 0.04947 Alpha virt. eigenvalues -- 0.09007 0.11162 0.12330 0.13721 0.16165 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18553 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06583 -1.00320 -0.98080 1 1 C 1S 0.15950 0.36006 -0.04328 0.37759 -0.14109 2 1PX 0.05298 -0.10718 0.06754 0.08013 -0.09553 3 1PY 0.01736 0.05703 0.05008 -0.14386 -0.13097 4 1PZ -0.00120 -0.01813 0.01157 0.03332 -0.00316 5 2 C 1S 0.13475 0.37700 0.08386 -0.08711 -0.40042 6 1PX 0.04686 -0.08872 0.12520 0.08310 -0.03693 7 1PY -0.02767 -0.06022 0.06366 -0.18456 -0.07271 8 1PZ 0.00419 -0.00775 0.01759 0.03347 0.00512 9 3 H 1S 0.01986 0.09967 -0.04914 0.11593 0.09272 10 4 C 1S 0.05637 0.33989 -0.14659 0.22388 0.23065 11 1PX 0.02784 -0.00077 0.02546 0.14497 -0.14619 12 1PY 0.02135 0.12818 -0.03651 -0.00813 0.01161 13 1PZ 0.00121 -0.01062 0.00837 0.02599 -0.02452 14 5 C 1S 0.04278 0.35050 -0.06850 -0.31484 -0.17522 15 1PX 0.02222 0.02268 0.05804 0.03071 -0.18250 16 1PY -0.01752 -0.12442 0.04708 0.02037 -0.03978 17 1PZ 0.00425 0.01575 0.00582 0.00342 -0.02523 18 6 C 1S 0.02332 0.33000 -0.15142 -0.27940 0.21816 19 1PX 0.01519 0.11705 -0.02940 -0.05481 -0.04725 20 1PY -0.00478 -0.05080 0.03496 -0.03728 -0.14180 21 1PZ 0.00272 0.02390 -0.00788 -0.00546 0.00557 22 7 C 1S 0.02549 0.32913 -0.16879 -0.08307 0.39493 23 1PX 0.01644 0.10606 -0.03764 0.05666 0.02484 24 1PY 0.00578 0.07176 -0.02728 -0.10688 0.01218 25 1PZ 0.00192 0.01122 -0.00361 0.01926 0.00333 26 8 H 1S 0.01292 0.10546 -0.00933 -0.13635 -0.09346 27 9 H 1S 0.00438 0.09409 -0.04935 -0.11146 0.08983 28 10 H 1S 0.00508 0.09403 -0.05573 -0.03072 0.16652 29 11 O 1S 0.31766 0.03109 0.63196 -0.07082 0.41987 30 1PX -0.04862 -0.05271 -0.17325 0.04225 0.06531 31 1PY -0.10247 0.02504 0.02507 -0.06975 -0.07061 32 1PZ -0.11084 0.00208 -0.09461 0.03236 -0.02646 33 12 O 1S 0.47691 -0.21008 -0.35815 -0.24803 -0.06460 34 1PX -0.03159 -0.00181 -0.00811 -0.01971 0.00555 35 1PY -0.00254 0.00491 0.03217 -0.01377 0.02037 36 1PZ 0.27574 -0.09664 -0.13305 -0.05798 -0.00459 37 13 S 1S 0.57492 -0.13886 -0.09911 0.05087 0.06383 38 1PX -0.13579 -0.02086 -0.06357 -0.10849 0.00644 39 1PY 0.07362 -0.00673 0.12814 -0.07536 0.11863 40 1PZ -0.20569 0.10463 0.20830 0.14426 0.06383 41 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00944 42 1D+1 -0.01473 0.00183 -0.00186 -0.00672 -0.00253 43 1D-1 0.00300 -0.00013 0.01002 0.00015 0.01584 44 1D+2 -0.00666 0.00362 -0.00978 0.00605 -0.01816 45 1D-2 -0.00049 -0.00047 -0.01510 0.01484 -0.01173 46 14 C 1S 0.22078 0.08681 -0.01495 0.45341 -0.10454 47 1PX 0.04335 -0.08734 -0.00319 -0.09111 0.03331 48 1PY 0.07358 0.02218 0.02651 0.01804 -0.02465 49 1PZ -0.04485 0.00090 0.02277 -0.00236 0.01044 50 15 H 1S 0.07419 0.03836 0.00245 0.19830 -0.03805 51 16 H 1S 0.08060 0.03206 -0.02509 0.19626 -0.03722 52 17 C 1S 0.15977 0.14895 0.36709 -0.17342 -0.25615 53 1PX 0.05353 -0.05720 0.13872 0.00994 0.20524 54 1PY -0.07903 -0.04148 -0.08324 -0.02403 -0.00147 55 1PZ 0.00718 0.00315 0.06328 0.00162 0.04563 56 18 H 1S 0.04352 0.05950 0.13819 -0.08632 -0.11712 57 19 H 1S 0.06371 0.05322 0.13147 -0.08097 -0.11103 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81016 -0.78518 -0.70605 1 1 C 1S 0.09531 -0.20255 -0.15165 -0.24697 -0.13559 2 1PX -0.15677 0.17948 -0.01738 -0.10856 0.12448 3 1PY -0.02407 -0.10227 0.20917 -0.26032 0.11077 4 1PZ -0.02603 0.03982 -0.03575 0.00271 0.04658 5 2 C 1S 0.03933 -0.16130 0.23352 -0.15104 0.17306 6 1PX 0.12422 0.18612 0.04457 -0.16053 -0.14673 7 1PY -0.01206 0.16721 0.06160 0.30383 0.07640 8 1PZ 0.02020 0.01264 -0.01572 -0.05683 0.00967 9 3 H 1S 0.15438 -0.00734 -0.02917 0.25347 -0.07622 10 4 C 1S 0.35183 -0.09063 -0.01113 0.33026 -0.15379 11 1PX -0.04392 -0.14612 -0.23186 -0.05520 -0.21926 12 1PY 0.00383 -0.06534 0.01933 -0.17907 -0.00439 13 1PZ -0.00777 -0.01801 -0.04313 0.00645 -0.02355 14 5 C 1S -0.30933 -0.14324 -0.11096 0.32576 0.10958 15 1PX 0.13415 -0.09439 0.22514 0.03819 0.24274 16 1PY 0.01748 0.04456 -0.01650 0.17714 0.00786 17 1PZ 0.01977 -0.02019 0.03302 -0.01072 0.05330 18 6 C 1S -0.30402 0.20395 -0.19999 -0.18954 -0.19938 19 1PX -0.04539 -0.12796 -0.01353 0.14631 0.07444 20 1PY -0.14221 -0.12148 -0.18577 0.18247 -0.14809 21 1PZ 0.00546 -0.00980 0.01317 0.00673 0.03103 22 7 C 1S 0.15415 0.27753 0.24147 -0.07829 0.20995 23 1PX 0.10788 -0.12865 -0.00811 0.17043 -0.08500 24 1PY -0.17454 0.04807 -0.11572 -0.22935 -0.11946 25 1PZ 0.03350 -0.02521 0.00828 0.04825 0.00192 26 8 H 1S -0.13637 -0.03102 -0.07230 0.25043 0.03921 27 9 H 1S -0.14870 0.12890 -0.12965 -0.11675 -0.17516 28 10 H 1S 0.07438 0.17061 0.14999 -0.04165 0.18230 29 11 O 1S -0.05562 -0.26170 -0.17258 0.02041 0.22707 30 1PX -0.13410 -0.17680 0.12977 0.05772 0.00489 31 1PY 0.18876 0.14536 -0.27958 -0.01296 0.07412 32 1PZ -0.02190 -0.01944 -0.03746 -0.00460 0.16488 33 12 O 1S 0.29070 -0.06045 -0.34084 -0.09743 0.30247 34 1PX 0.02054 -0.02327 -0.01835 0.00437 0.00861 35 1PY 0.00572 -0.03952 0.01443 -0.01009 -0.03460 36 1PZ 0.00463 -0.00240 0.09484 0.03717 -0.17963 37 13 S 1S -0.23114 0.01713 0.36662 0.12657 -0.26998 38 1PX 0.10943 -0.07920 -0.05871 0.00420 -0.01582 39 1PY 0.01002 -0.18425 0.05602 -0.02318 -0.07834 40 1PZ -0.17814 0.00187 0.13369 0.03990 0.01467 41 1D 0 0.03624 -0.00857 -0.02632 -0.00559 0.00676 42 1D+1 0.01156 -0.00263 -0.00680 -0.00200 -0.00785 43 1D-1 -0.01081 -0.02524 0.01418 0.00081 0.00018 44 1D+2 0.00790 0.02107 -0.01239 -0.00872 0.00271 45 1D-2 -0.01016 0.02358 -0.00516 0.00660 0.01474 46 14 C 1S -0.26763 0.31428 -0.13773 0.06771 0.23352 47 1PX -0.10368 0.08410 0.19904 0.10285 0.03265 48 1PY -0.01934 -0.06453 0.11164 -0.13229 -0.14132 49 1PZ -0.02041 0.02010 -0.01180 0.01815 0.11089 50 15 H 1S -0.13195 0.16032 -0.07208 0.05883 0.19161 51 16 H 1S -0.10373 0.16857 -0.11291 0.10002 0.15513 52 17 C 1S 0.26714 0.36161 0.00279 0.05394 -0.19462 53 1PX 0.02468 -0.00768 -0.20666 -0.02028 -0.03698 54 1PY 0.02918 0.09681 -0.06654 0.12564 -0.10092 55 1PZ 0.01276 -0.00916 -0.09352 -0.02362 0.12248 56 18 H 1S 0.12789 0.19479 -0.03873 0.07561 -0.08690 57 19 H 1S 0.11730 0.17858 0.01145 0.06184 -0.18267 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59020 -0.58771 -0.57238 1 1 C 1S -0.07658 -0.01903 0.00043 -0.19554 0.12536 2 1PX -0.18178 -0.12659 -0.15648 -0.07547 0.06209 3 1PY 0.09912 -0.17464 -0.06739 0.10918 0.01099 4 1PZ -0.04985 0.00052 0.07395 0.06778 0.22048 5 2 C 1S -0.06726 -0.03191 0.10474 0.08094 -0.18424 6 1PX -0.19625 -0.14085 -0.04860 0.17783 0.02003 7 1PY -0.12920 0.14323 0.14375 0.05346 -0.08493 8 1PZ 0.01041 -0.09715 0.15850 0.07140 0.18064 9 3 H 1S -0.17132 -0.13562 0.09517 0.14335 -0.19503 10 4 C 1S -0.03039 -0.06281 0.06136 0.15493 -0.05189 11 1PX -0.06112 0.15235 0.19353 -0.13741 -0.11580 12 1PY 0.23952 0.17700 -0.07104 -0.10035 0.23113 13 1PZ -0.03564 0.01032 0.08606 0.03159 0.07390 14 5 C 1S -0.01016 -0.07901 -0.10458 -0.12664 0.06148 15 1PX -0.00883 0.17093 0.15577 -0.14121 -0.17796 16 1PY -0.24567 -0.15300 -0.00107 -0.21856 0.17661 17 1PZ 0.03406 0.01499 0.11368 0.02197 0.04570 18 6 C 1S -0.05376 0.01531 0.08150 0.14481 -0.08677 19 1PX 0.27350 0.05007 -0.25929 0.05747 0.13625 20 1PY -0.09294 -0.24798 -0.06193 0.10791 0.02856 21 1PZ 0.05764 0.02019 0.00866 0.01680 0.07907 22 7 C 1S -0.03274 0.00298 -0.07305 -0.14217 0.09280 23 1PX 0.24329 0.02474 -0.12127 0.30238 0.07666 24 1PY 0.12551 0.26017 0.12022 0.07741 -0.06906 25 1PZ 0.02828 -0.02166 0.00183 0.06595 0.08580 26 8 H 1S -0.16359 -0.14481 -0.06746 -0.21136 0.16585 27 9 H 1S -0.21475 -0.09407 0.17954 0.06857 -0.13149 28 10 H 1S -0.19259 -0.11038 -0.01689 -0.27652 0.02777 29 11 O 1S -0.01348 0.06311 0.13158 -0.05495 -0.05266 30 1PX -0.19497 0.38369 0.07932 -0.09845 0.06304 31 1PY 0.28480 -0.10590 0.01851 -0.24640 -0.06101 32 1PZ 0.03813 -0.08476 0.38517 0.03822 0.09985 33 12 O 1S -0.16616 0.08483 -0.06126 0.22240 0.06290 34 1PX -0.00815 0.07145 0.10990 -0.02828 0.05342 35 1PY -0.13161 0.12250 -0.10612 0.03972 0.08429 36 1PZ 0.13834 -0.07710 0.11502 -0.25238 -0.04323 37 13 S 1S 0.13962 -0.03124 0.13704 -0.06054 0.05892 38 1PX -0.01711 0.12618 0.14382 -0.09117 0.02809 39 1PY -0.27242 0.21311 -0.10577 0.03451 0.09365 40 1PZ -0.05150 0.05894 0.02698 0.16328 0.09625 41 1D 0 0.01174 -0.01153 0.04015 -0.02399 0.01038 42 1D+1 0.00087 -0.00124 -0.01249 -0.01692 -0.02019 43 1D-1 -0.02496 0.01152 0.01897 0.00535 -0.00944 44 1D+2 0.02427 -0.04088 0.00850 -0.00937 0.01164 45 1D-2 0.02975 -0.00832 0.01022 -0.01157 -0.00460 46 14 C 1S 0.02311 0.06463 -0.06733 0.01757 0.00302 47 1PX 0.26119 -0.07563 0.04834 0.19641 -0.11340 48 1PY -0.07673 -0.21658 -0.06343 -0.01986 0.32558 49 1PZ -0.03142 0.11435 0.04646 0.26732 0.34316 50 15 H 1S 0.01089 0.12472 0.00862 0.19531 0.18417 51 16 H 1S 0.06520 0.11506 -0.00346 -0.04886 -0.30601 52 17 C 1S 0.00088 0.08955 0.00220 0.06089 0.05589 53 1PX 0.22516 -0.08755 -0.25921 -0.15086 -0.02659 54 1PY 0.10792 0.25398 0.12755 -0.19143 0.25225 55 1PZ 0.15292 -0.26935 0.39446 0.01484 0.15433 56 18 H 1S 0.08584 0.06797 0.26523 -0.04895 0.23592 57 19 H 1S -0.03596 0.25324 -0.23938 -0.04794 -0.00220 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S -0.02545 0.04764 0.02963 0.00664 0.00631 2 1PX -0.07626 -0.00621 -0.36428 -0.08652 -0.18907 3 1PY 0.19420 0.26563 0.01717 -0.07992 0.05585 4 1PZ 0.14638 -0.15152 -0.04923 0.02768 0.05492 5 2 C 1S 0.11170 0.03521 -0.01081 -0.04478 -0.01686 6 1PX -0.12702 -0.00136 0.05435 -0.31119 -0.12111 7 1PY -0.15322 -0.27677 -0.01587 0.01553 -0.08979 8 1PZ 0.04621 -0.08453 -0.03126 -0.05737 0.21284 9 3 H 1S 0.13540 0.00502 -0.23204 0.15337 -0.07867 10 4 C 1S -0.00387 0.00897 0.05978 0.02163 -0.04167 11 1PX -0.02826 -0.13730 0.10259 0.23819 0.04679 12 1PY -0.18067 -0.01828 0.37317 -0.17999 0.09673 13 1PZ 0.11577 -0.10399 -0.01140 0.07986 0.12161 14 5 C 1S -0.00311 -0.05615 -0.03441 0.05025 0.01201 15 1PX 0.03168 -0.10455 0.10396 0.21071 -0.09290 16 1PY -0.13021 -0.03864 0.39666 -0.11537 -0.08558 17 1PZ 0.05439 -0.08729 -0.04716 0.04483 0.20555 18 6 C 1S 0.01139 0.00297 -0.05748 -0.00889 -0.03660 19 1PX -0.10693 -0.09925 -0.33912 -0.05898 -0.01309 20 1PY 0.15499 0.26067 -0.00872 -0.11303 0.18080 21 1PZ 0.00677 -0.09720 -0.06887 0.00676 0.16855 22 7 C 1S -0.05478 -0.03959 0.01141 -0.04073 -0.00542 23 1PX -0.15714 0.03234 0.04958 -0.26229 -0.17528 24 1PY -0.15771 -0.25591 0.00778 0.07446 -0.17771 25 1PZ 0.04921 -0.03166 0.00453 -0.03529 0.14008 26 8 H 1S -0.10153 -0.03729 0.26631 -0.07175 -0.06898 27 9 H 1S 0.12047 0.15851 0.19659 -0.00246 0.02266 28 10 H 1S 0.12494 0.06811 -0.02716 0.10861 0.17962 29 11 O 1S -0.02688 0.13614 -0.01938 -0.06043 -0.14732 30 1PX 0.03674 0.36452 -0.12707 -0.12690 -0.10455 31 1PY 0.22158 0.09985 -0.01980 0.00647 -0.19938 32 1PZ -0.20627 0.20023 -0.07641 -0.06901 -0.22090 33 12 O 1S -0.14518 0.12460 0.05663 0.13653 0.04439 34 1PX 0.20334 -0.01562 -0.00611 -0.25549 -0.17094 35 1PY 0.07121 -0.11826 -0.07573 -0.07635 0.30095 36 1PZ 0.24525 -0.20517 -0.09623 -0.26303 -0.11634 37 13 S 1S 0.03958 0.02814 0.02113 0.04183 -0.00766 38 1PX 0.23776 -0.01214 -0.02521 -0.27382 -0.11945 39 1PY 0.04552 -0.13401 -0.10254 -0.12479 0.22791 40 1PZ -0.11304 0.13526 0.06305 0.14841 0.03686 41 1D 0 0.04046 -0.03161 -0.01526 -0.04634 -0.04458 42 1D+1 -0.02353 0.00644 -0.00737 0.01910 0.03101 43 1D-1 -0.04095 0.02023 -0.00090 -0.00578 -0.02739 44 1D+2 -0.00521 -0.00466 -0.00794 0.01643 -0.03126 45 1D-2 -0.00393 0.03983 -0.00219 0.01108 -0.01687 46 14 C 1S -0.00059 0.02612 -0.03040 -0.03389 -0.01447 47 1PX 0.00853 0.20644 0.25886 0.17392 0.07498 48 1PY -0.12271 -0.00710 -0.14209 0.33952 -0.29153 49 1PZ 0.43052 -0.12770 0.16215 0.09790 -0.18153 50 15 H 1S 0.30510 -0.05996 0.12684 0.01871 -0.09889 51 16 H 1S -0.05380 0.06496 0.02353 -0.25368 0.24124 52 17 C 1S -0.02996 0.02614 -0.01931 -0.03005 0.03368 53 1PX 0.19028 -0.03193 0.06863 0.19710 0.03954 54 1PY -0.00638 0.34783 -0.14723 0.13061 0.09476 55 1PZ -0.12078 -0.12865 -0.09697 -0.06224 0.21059 56 18 H 1S -0.09794 0.15167 -0.14029 0.00225 0.17270 57 19 H 1S 0.08366 0.18730 0.02455 0.09062 -0.09156 21 22 23 24 25 O O O O O Eigenvalues -- -0.47462 -0.46802 -0.45090 -0.44570 -0.40967 1 1 C 1S 0.03744 -0.03122 0.00379 0.00330 -0.00306 2 1PX -0.13721 0.06055 -0.08395 0.15836 -0.04148 3 1PY -0.06205 0.00226 -0.24958 -0.16792 -0.06973 4 1PZ -0.18370 -0.15816 0.05284 0.01540 -0.05096 5 2 C 1S -0.04711 0.01119 -0.00524 -0.00802 -0.00020 6 1PX 0.09697 -0.12326 0.00524 -0.23347 0.05351 7 1PY -0.05400 -0.00142 0.24348 0.16712 0.06802 8 1PZ -0.15157 -0.16563 -0.06097 -0.02812 -0.09728 9 3 H 1S -0.01514 -0.03286 -0.23111 -0.13928 -0.02479 10 4 C 1S -0.04131 0.02063 -0.01015 0.00511 0.02296 11 1PX 0.25959 -0.07909 0.03947 -0.16559 0.05777 12 1PY -0.01033 0.02250 0.27539 0.14846 0.05376 13 1PZ -0.18915 -0.27471 0.02785 -0.05868 0.09599 14 5 C 1S 0.04162 -0.01936 -0.00736 0.00500 0.00364 15 1PX -0.14932 0.18880 -0.04387 0.21626 -0.02495 16 1PY -0.11644 -0.03443 -0.27563 -0.15445 -0.02480 17 1PZ -0.24552 -0.20465 -0.00442 0.07683 0.03258 18 6 C 1S -0.03200 0.00635 -0.00458 0.00436 0.00003 19 1PX 0.26960 -0.13463 0.03492 -0.20353 0.00265 20 1PY 0.03430 0.01487 0.30089 0.15528 0.03938 21 1PZ -0.22351 -0.31830 -0.01981 -0.03082 0.14685 22 7 C 1S 0.01661 -0.02115 0.00148 -0.01026 -0.00234 23 1PX -0.23426 0.17805 -0.05804 0.16929 -0.06879 24 1PY -0.10810 -0.06149 -0.29789 -0.16147 -0.00639 25 1PZ -0.29158 -0.26652 0.04693 0.04018 0.16273 26 8 H 1S -0.03847 -0.03089 -0.23316 -0.14874 -0.02520 27 9 H 1S -0.16585 0.15280 0.08003 0.21464 -0.01147 28 10 H 1S 0.23297 -0.08419 0.18049 -0.04780 0.04077 29 11 O 1S -0.06522 -0.05612 0.08626 -0.06922 0.04302 30 1PX -0.20567 -0.04216 -0.00904 -0.13921 -0.07789 31 1PY -0.19510 0.05042 -0.06482 -0.03415 0.19535 32 1PZ 0.07145 -0.01267 0.19499 -0.18907 0.44411 33 12 O 1S 0.06548 -0.05876 -0.06786 0.06843 0.01248 34 1PX 0.32783 -0.26674 -0.29588 0.48138 0.16411 35 1PY -0.00450 0.41236 -0.23191 -0.03269 0.65659 36 1PZ -0.11281 0.15856 0.19355 -0.20791 0.02755 37 13 S 1S 0.11095 -0.08442 -0.09944 0.11564 0.04816 38 1PX 0.17655 -0.15151 -0.11453 0.15289 0.00089 39 1PY 0.00055 0.20623 -0.06111 -0.02267 -0.05059 40 1PZ 0.13592 -0.09747 -0.11345 0.11749 0.05927 41 1D 0 -0.01552 0.03506 0.07200 -0.07292 0.01351 42 1D+1 -0.05744 0.03655 0.04246 -0.08112 -0.03581 43 1D-1 0.01312 -0.08356 0.05177 0.00775 -0.17105 44 1D+2 0.00034 0.00946 -0.00062 0.01306 0.07042 45 1D-2 -0.02369 0.01107 -0.01916 -0.00458 0.08106 46 14 C 1S -0.05469 0.04809 -0.01790 0.07792 0.05633 47 1PX 0.06057 -0.03709 -0.11417 -0.13440 0.17684 48 1PY -0.09940 0.04261 0.03572 0.18244 0.14175 49 1PZ 0.11287 0.12766 0.09826 -0.15995 -0.09707 50 15 H 1S 0.07202 0.11270 0.05329 -0.11172 -0.05594 51 16 H 1S 0.00242 -0.05194 -0.07938 -0.03750 -0.03540 52 17 C 1S 0.06967 -0.04669 0.03260 -0.01063 -0.00486 53 1PX -0.01892 0.01820 -0.13519 0.11611 -0.00355 54 1PY -0.06456 0.11036 -0.10205 -0.00672 -0.10422 55 1PZ 0.10593 0.21372 -0.12685 0.05975 -0.16488 56 18 H 1S 0.05396 0.14615 -0.09942 -0.00060 -0.16343 57 19 H 1S -0.05647 -0.13600 0.05807 -0.04200 0.10999 26 27 28 29 30 O O O O V Eigenvalues -- -0.39667 -0.35902 -0.34802 -0.32888 0.00405 1 1 C 1S -0.00617 0.00273 0.00333 -0.02588 0.00145 2 1PX -0.06080 -0.02707 -0.06013 -0.10861 0.01693 3 1PY -0.11492 0.01995 0.03638 0.03262 -0.01137 4 1PZ -0.00680 0.25483 0.47432 0.08469 -0.07463 5 2 C 1S 0.07192 0.00914 0.00278 -0.01919 0.00118 6 1PX 0.20289 0.04899 -0.08360 -0.00569 -0.08250 7 1PY 0.19676 -0.01857 0.04445 0.01644 0.05142 8 1PZ 0.10130 -0.24590 0.48670 0.08027 0.51456 9 3 H 1S -0.04749 -0.00316 -0.00293 0.00869 0.00037 10 4 C 1S 0.03087 -0.00528 -0.00600 0.03497 0.00188 11 1PX 0.11881 -0.10253 -0.01868 0.05427 0.07722 12 1PY 0.07099 0.04925 0.00226 0.02627 -0.03797 13 1PZ -0.06719 0.55949 0.03052 0.10129 -0.44337 14 5 C 1S -0.01556 -0.00020 0.00335 -0.01319 0.00124 15 1PX -0.10811 0.09040 0.00042 -0.02038 0.07689 16 1PY -0.03317 -0.05361 0.00474 -0.00447 -0.04393 17 1PZ 0.02808 -0.55300 0.04302 -0.06104 -0.46003 18 6 C 1S 0.01536 0.00114 -0.00071 -0.00014 -0.00022 19 1PX 0.09860 0.04869 0.06438 0.03327 0.00695 20 1PY 0.05112 -0.02480 -0.03988 -0.00699 -0.00264 21 1PZ -0.02561 -0.29278 -0.42325 -0.11355 -0.04038 22 7 C 1S 0.00594 0.00202 0.00234 -0.01216 0.00109 23 1PX -0.03922 -0.03917 0.07773 -0.03471 -0.08380 24 1PY -0.04119 0.02330 -0.03853 0.00303 0.04586 25 1PZ -0.09547 0.27786 -0.41931 -0.03847 0.51503 26 8 H 1S -0.04337 -0.00071 0.00091 -0.00289 0.00031 27 9 H 1S -0.04601 0.00121 0.00378 -0.01302 0.00060 28 10 H 1S 0.06425 -0.00332 -0.00483 0.02358 0.00006 29 11 O 1S 0.01705 -0.01642 0.00781 0.06172 -0.00531 30 1PX 0.40876 0.01565 -0.03128 0.09086 0.01644 31 1PY 0.48317 0.05345 0.02472 -0.14356 -0.01771 32 1PZ -0.41234 -0.05387 0.13899 -0.14497 -0.00379 33 12 O 1S 0.02333 0.00978 0.00890 -0.03844 0.01323 34 1PX -0.06075 -0.05395 -0.05418 0.43885 -0.02355 35 1PY 0.08860 0.01710 0.09518 -0.03711 -0.00405 36 1PZ -0.17605 -0.07786 -0.04327 0.24085 0.03950 37 13 S 1S 0.09202 0.07611 0.07326 -0.39557 -0.02817 38 1PX 0.02042 0.04074 0.04132 -0.42204 0.05072 39 1PY -0.06577 -0.00558 -0.05866 0.04945 0.00296 40 1PZ 0.02985 0.03708 0.04745 -0.23845 0.03887 41 1D 0 -0.08845 -0.02800 -0.00682 0.03480 0.02219 42 1D+1 0.03613 0.02727 0.02541 -0.18472 0.00368 43 1D-1 -0.07239 -0.00592 -0.02280 0.01701 -0.00014 44 1D+2 -0.00483 -0.00140 0.01440 -0.02492 0.00083 45 1D-2 0.06175 -0.00158 0.00707 0.05802 0.00444 46 14 C 1S 0.03104 -0.01542 -0.01705 0.12830 0.01456 47 1PX 0.14520 -0.03396 -0.02746 0.32344 0.03019 48 1PY 0.13340 -0.04038 -0.03912 0.19112 0.02379 49 1PZ -0.01025 -0.06766 -0.12066 -0.10308 -0.00752 50 15 H 1S -0.00471 -0.06604 -0.11841 -0.02972 0.00824 51 16 H 1S -0.07883 0.04591 0.07259 -0.02244 -0.00367 52 17 C 1S -0.00101 -0.00161 0.00705 -0.02295 0.01019 53 1PX -0.14819 -0.00916 0.05272 -0.11529 0.02245 54 1PY -0.17787 -0.00282 -0.03816 0.08568 -0.01128 55 1PZ 0.13834 0.09475 -0.15364 -0.01168 -0.00577 56 18 H 1S -0.02156 0.05504 -0.13172 0.05841 -0.06218 57 19 H 1S -0.21829 -0.08681 0.14810 -0.00789 0.07390 31 32 33 34 35 V V V V V Eigenvalues -- 0.00549 0.01027 0.02676 0.04947 0.09007 1 1 C 1S 0.00094 -0.06290 0.00174 0.00783 0.00213 2 1PX -0.10087 -0.06215 0.01229 -0.00047 -0.06533 3 1PY 0.05376 0.00628 0.00171 -0.03552 0.04439 4 1PZ 0.55724 0.00112 0.13398 -0.03685 0.39043 5 2 C 1S 0.00427 0.02043 -0.01719 0.03488 -0.00870 6 1PX 0.03504 0.02330 0.01491 0.02961 0.05373 7 1PY -0.02268 0.00296 0.00058 -0.00365 -0.03256 8 1PZ -0.21270 0.01326 -0.07729 0.00073 -0.37393 9 3 H 1S 0.00102 -0.00210 -0.00055 -0.00741 0.00450 10 4 C 1S -0.00985 0.00551 0.02768 -0.03286 0.00089 11 1PX 0.04332 0.00984 0.03399 -0.03360 0.06820 12 1PY -0.03508 0.00769 0.02001 -0.02393 -0.03153 13 1PZ -0.33126 -0.01983 -0.00046 -0.00760 -0.39551 14 5 C 1S -0.00709 0.01641 0.02350 -0.00003 0.00034 15 1PX 0.04766 0.01918 0.03778 -0.00614 -0.06608 16 1PY -0.02857 -0.00495 -0.01613 0.00564 0.03664 17 1PZ -0.33372 -0.01779 -0.05259 0.04501 0.38881 18 6 C 1S 0.00227 -0.00464 -0.00395 0.00344 -0.00280 19 1PX -0.08466 -0.00609 -0.02716 0.01281 0.06550 20 1PY 0.04915 -0.00003 0.01128 -0.00632 -0.03648 21 1PZ 0.53031 0.01103 0.14335 -0.06226 -0.41111 22 7 C 1S 0.00044 -0.00404 -0.00272 0.00773 0.00107 23 1PX 0.03318 -0.00767 0.01750 0.00113 -0.06893 24 1PY -0.01879 0.00411 -0.01022 -0.00151 0.03948 25 1PZ -0.19306 0.00790 -0.11552 0.04668 0.41509 26 8 H 1S 0.00146 0.00325 -0.00170 0.00246 -0.00245 27 9 H 1S -0.00188 0.00293 0.00592 0.00042 0.00040 28 10 H 1S -0.00139 0.00237 0.00690 -0.00943 -0.00009 29 11 O 1S 0.02754 -0.19538 -0.09613 -0.02883 0.00371 30 1PX -0.01074 0.08511 0.06155 0.09904 -0.02624 31 1PY 0.00685 0.31186 -0.01401 0.09019 0.00898 32 1PZ -0.01857 0.31342 -0.00995 -0.08212 -0.00261 33 12 O 1S -0.02196 -0.03531 0.14029 0.13228 0.00010 34 1PX 0.04830 0.15258 -0.13776 0.16199 -0.01352 35 1PY 0.04952 -0.26839 -0.13907 0.07383 -0.01532 36 1PZ -0.06186 -0.15923 0.35151 0.24819 0.00159 37 13 S 1S 0.04836 0.15625 -0.21152 0.01729 -0.00632 38 1PX -0.12992 -0.35317 0.34400 -0.44888 0.03244 39 1PY -0.10378 0.61402 0.26990 -0.26578 0.03823 40 1PZ -0.07133 -0.02125 0.47064 0.53137 -0.00217 41 1D 0 -0.04026 0.00026 0.24781 0.31401 -0.00633 42 1D+1 -0.01362 -0.02237 0.02900 0.00499 -0.00498 43 1D-1 -0.00426 0.04492 -0.01437 -0.04483 -0.00876 44 1D+2 -0.02195 0.07885 0.05853 -0.07614 0.01694 45 1D-2 -0.01812 0.10454 0.08849 -0.08296 0.01965 46 14 C 1S -0.04187 -0.02156 0.14874 -0.17881 0.02399 47 1PX -0.07311 -0.08268 0.28111 -0.28657 0.03595 48 1PY -0.05218 -0.06324 0.18581 -0.21423 0.03557 49 1PZ 0.01149 0.02065 -0.12871 0.09908 0.00241 50 15 H 1S -0.08351 0.01197 -0.06772 -0.07373 -0.07666 51 16 H 1S 0.04227 0.05046 0.06546 -0.00134 0.05835 52 17 C 1S -0.02107 0.06272 0.07730 0.01021 -0.00496 53 1PX -0.04768 0.19492 0.16036 0.05466 -0.01885 54 1PY 0.02978 -0.11441 -0.09685 -0.00579 0.00340 55 1PZ -0.00794 0.06631 0.06297 0.00667 -0.02497 56 18 H 1S 0.03036 -0.07750 0.00248 0.00188 0.05326 57 19 H 1S -0.03223 0.01181 -0.02482 -0.03101 -0.06629 36 37 38 39 40 V V V V V Eigenvalues -- 0.11162 0.12330 0.13721 0.16165 0.17055 1 1 C 1S -0.00245 0.13296 -0.25400 0.33339 -0.29921 2 1PX 0.11080 0.39200 -0.24507 0.20924 0.11016 3 1PY -0.15776 -0.04514 0.30194 0.34947 0.23289 4 1PZ 0.05428 0.06586 -0.06193 -0.01222 -0.02649 5 2 C 1S -0.03713 0.14603 0.19062 -0.32198 -0.27638 6 1PX 0.08671 0.39265 0.18550 -0.26304 0.04780 7 1PY -0.14510 0.20513 0.29523 0.31472 -0.22468 8 1PZ -0.00551 0.04434 -0.01111 -0.06844 0.04560 9 3 H 1S -0.04399 -0.03189 0.09230 0.22776 0.07200 10 4 C 1S -0.00198 0.04419 0.11844 -0.01320 0.01730 11 1PX 0.03500 0.21333 0.03174 -0.02980 0.40079 12 1PY -0.02416 0.03633 0.16017 0.16481 0.12029 13 1PZ -0.00680 0.03283 -0.01296 -0.01220 0.06393 14 5 C 1S 0.11146 0.02021 -0.08137 0.02066 0.00723 15 1PX 0.13661 0.19975 -0.02486 -0.01489 0.32459 16 1PY -0.07657 0.03079 0.11994 0.17272 -0.05850 17 1PZ 0.04755 0.02946 -0.01005 -0.02073 0.05280 18 6 C 1S -0.01198 0.07691 0.01268 -0.08170 -0.01219 19 1PX -0.00219 0.13331 0.05158 -0.01202 0.21945 20 1PY -0.04249 0.08260 0.16556 0.23720 0.00748 21 1PZ -0.01063 0.01404 -0.00971 -0.02184 0.03751 22 7 C 1S 0.01097 0.07193 -0.03406 0.07879 0.00008 23 1PX 0.03516 0.12870 -0.09103 -0.03889 0.27365 24 1PY -0.04163 -0.02923 0.16664 0.23902 -0.01790 25 1PZ 0.02199 0.02327 -0.02732 -0.03159 0.04300 26 8 H 1S 0.02879 -0.05691 -0.07946 -0.23617 0.08781 27 9 H 1S 0.04964 0.04748 -0.06112 -0.05955 0.24850 28 10 H 1S -0.00512 0.06116 0.07501 0.04636 0.25484 29 11 O 1S -0.11413 0.00400 -0.03709 -0.01925 0.02168 30 1PX 0.42225 -0.12112 0.08097 0.07702 0.00195 31 1PY -0.23365 -0.00212 -0.10944 0.00083 0.04030 32 1PZ 0.15928 -0.00870 0.03374 0.03076 -0.02158 33 12 O 1S -0.02706 -0.00564 -0.00028 -0.00541 0.00038 34 1PX -0.00641 0.00142 -0.00831 0.00552 0.01527 35 1PY 0.10400 -0.01981 0.05521 0.01343 -0.00140 36 1PZ -0.02387 -0.01715 0.01065 -0.01047 -0.00187 37 13 S 1S -0.06133 0.01374 -0.02299 0.00240 0.00773 38 1PX -0.00245 -0.02047 0.03827 -0.03062 -0.01087 39 1PY -0.21538 0.05887 -0.09879 -0.01668 -0.01880 40 1PZ -0.16287 -0.00985 -0.02249 -0.02075 0.00832 41 1D 0 -0.08483 0.00309 -0.01762 0.00176 0.01068 42 1D+1 -0.05075 -0.01932 -0.00141 -0.01618 0.04307 43 1D-1 0.15487 -0.01976 0.11109 0.03140 -0.03478 44 1D+2 -0.18527 -0.02241 -0.00610 -0.07867 0.07605 45 1D-2 -0.03951 -0.00461 -0.08045 -0.01994 -0.05403 46 14 C 1S -0.04753 -0.15853 0.12966 -0.11663 0.00165 47 1PX 0.10283 0.28264 -0.31876 0.12235 -0.14090 48 1PY -0.07753 -0.21014 0.25438 -0.06665 0.14813 49 1PZ 0.02752 0.11599 -0.10978 0.12365 0.06885 50 15 H 1S -0.00953 -0.07419 0.09776 -0.06656 -0.04663 51 16 H 1S -0.07500 -0.03001 0.11413 0.09990 0.18462 52 17 C 1S 0.20845 -0.26230 -0.11222 0.17952 0.05416 53 1PX 0.46524 0.22421 0.39098 -0.04953 -0.18624 54 1PY -0.34448 0.36804 0.16019 -0.13908 -0.12233 55 1PZ 0.17173 -0.02810 0.04811 0.04673 -0.04117 56 18 H 1S 0.11927 -0.03513 0.00190 -0.08241 0.04759 57 19 H 1S 0.02368 -0.01123 -0.02058 -0.03696 0.00467 41 42 43 44 45 V V V V V Eigenvalues -- 0.17443 0.17826 0.18008 0.18553 0.19296 1 1 C 1S -0.07505 0.29615 0.10499 -0.13072 -0.06477 2 1PX -0.05661 -0.27202 -0.15820 0.22788 0.01117 3 1PY -0.27557 0.13107 -0.10898 0.12848 -0.00927 4 1PZ 0.03702 -0.01053 -0.09458 0.04503 0.03940 5 2 C 1S 0.03228 -0.32739 -0.11975 -0.17307 -0.00617 6 1PX 0.08081 0.22359 0.22927 0.21963 0.04734 7 1PY -0.30520 0.13128 -0.05539 -0.07760 -0.08544 8 1PZ 0.03950 0.01060 0.07085 0.04820 -0.08332 9 3 H 1S 0.08408 0.00300 -0.00708 0.05336 0.00286 10 4 C 1S -0.00190 -0.14193 0.02731 0.34225 0.03828 11 1PX -0.21969 -0.21139 -0.32026 -0.07877 0.00772 12 1PY 0.04362 -0.13467 0.00186 0.31541 0.03181 13 1PZ -0.04880 -0.03950 -0.02152 -0.05065 -0.01370 14 5 C 1S -0.05119 0.05437 0.11273 0.35589 0.02637 15 1PX 0.30842 0.34785 0.21412 -0.02323 0.01577 16 1PY 0.13547 -0.00885 -0.08943 -0.31194 -0.04029 17 1PZ 0.03818 0.06300 0.03334 0.02244 0.04322 18 6 C 1S -0.07605 0.18715 0.04889 -0.18022 -0.03742 19 1PX 0.16245 0.22097 0.03215 -0.28383 -0.00298 20 1PY 0.49749 -0.12570 -0.00643 -0.13496 0.00057 21 1PZ -0.01956 0.04389 0.01071 -0.03304 -0.01345 22 7 C 1S 0.10781 -0.14188 -0.12447 -0.17581 -0.01798 23 1PX -0.11850 -0.03552 -0.22566 -0.30300 -0.01286 24 1PY 0.44991 -0.18109 0.02106 0.09936 0.03741 25 1PZ -0.05683 0.01763 -0.05024 -0.05518 -0.00016 26 8 H 1S -0.08199 -0.00230 0.01838 0.02252 0.03094 27 9 H 1S -0.00970 0.12473 -0.00532 -0.05975 0.02464 28 10 H 1S 0.08043 -0.02333 -0.08554 -0.05724 0.02548 29 11 O 1S 0.01395 0.00094 0.00850 0.01576 -0.00827 30 1PX -0.03239 0.00005 -0.00393 -0.02926 0.01794 31 1PY 0.01510 -0.00383 0.00033 0.01874 0.00807 32 1PZ -0.01658 0.00164 -0.00582 -0.01001 -0.05399 33 12 O 1S 0.00418 0.00522 -0.00934 0.00258 0.00536 34 1PX 0.00725 0.02188 -0.04629 0.03903 -0.01595 35 1PY -0.02152 0.00943 -0.00692 -0.00596 0.02943 36 1PZ 0.00676 0.01095 -0.01844 0.00316 0.01399 37 13 S 1S 0.00011 -0.00728 0.00714 0.00270 -0.00363 38 1PX 0.00201 -0.00552 0.02295 -0.02222 0.00911 39 1PY 0.02257 0.00273 -0.00950 0.00715 -0.01403 40 1PZ 0.01774 0.01755 -0.03490 0.01387 0.01722 41 1D 0 -0.00057 0.00537 -0.01246 0.01073 -0.00151 42 1D+1 0.04143 0.09366 -0.18406 0.14838 -0.06233 43 1D-1 -0.06122 0.03888 -0.04911 -0.02825 0.12721 44 1D+2 0.03109 0.00127 0.01995 0.04199 -0.13001 45 1D-2 0.05885 0.00465 -0.01562 -0.04632 -0.01672 46 14 C 1S 0.04692 -0.07298 0.02207 -0.03725 0.03655 47 1PX 0.01540 -0.01539 -0.00434 0.00167 -0.01107 48 1PY -0.10104 -0.01994 0.21000 -0.08530 -0.00996 49 1PZ -0.12172 -0.28300 0.42747 -0.12074 -0.02882 50 15 H 1S 0.07780 0.34621 -0.42433 0.13553 -0.00077 51 16 H 1S -0.20453 -0.10712 0.40411 -0.10065 -0.04898 52 17 C 1S -0.04351 0.07933 -0.01500 -0.01233 0.06547 53 1PX -0.08231 -0.00345 -0.00269 -0.05199 -0.15865 54 1PY -0.04941 0.06928 0.05146 0.03363 0.18619 55 1PZ -0.03718 -0.01587 -0.00334 -0.07848 0.57961 56 18 H 1S 0.08693 -0.10550 -0.02544 0.03401 -0.56632 57 19 H 1S 0.03599 -0.10214 -0.00692 -0.05981 0.44331 46 47 48 49 50 V V V V V Eigenvalues -- 0.20042 0.20222 0.20677 0.20926 0.21087 1 1 C 1S 0.00972 0.06786 -0.04857 0.11848 -0.00508 2 1PX -0.13121 0.00201 0.11413 -0.00878 -0.12609 3 1PY -0.09519 -0.01776 -0.10959 -0.14835 0.07096 4 1PZ -0.01251 0.01422 0.02653 0.01296 -0.04318 5 2 C 1S -0.00574 -0.02177 0.07098 0.09690 -0.01375 6 1PX 0.15151 0.03173 -0.11736 -0.02936 0.03829 7 1PY -0.07231 0.05043 -0.13282 0.11299 0.03580 8 1PZ 0.03650 -0.02420 0.00178 -0.01687 0.00225 9 3 H 1S 0.06510 -0.07386 -0.24748 0.40286 0.03714 10 4 C 1S -0.25847 0.00233 0.18356 -0.25830 -0.06569 11 1PX 0.14606 -0.00025 -0.01458 -0.14423 0.02388 12 1PY -0.13064 -0.06852 -0.10955 0.22370 -0.02556 13 1PZ 0.03832 0.00368 0.00825 -0.04187 0.01018 14 5 C 1S 0.30428 0.06394 -0.10950 -0.27147 0.07544 15 1PX -0.10392 0.01511 0.05926 -0.10437 -0.02056 16 1PY -0.07360 0.08532 0.09045 -0.33392 0.05994 17 1PZ -0.01327 0.00170 -0.00061 0.01574 -0.00895 18 6 C 1S -0.39703 0.05240 0.17954 -0.15558 -0.06730 19 1PX -0.10786 -0.02471 -0.02508 0.05955 0.05351 20 1PY 0.07305 0.01557 0.10287 -0.00426 -0.05578 21 1PZ -0.02120 -0.00771 -0.01353 0.01021 0.01407 22 7 C 1S 0.45546 0.07028 -0.06176 -0.05604 0.04956 23 1PX 0.06867 -0.04595 -0.02522 0.05111 0.00855 24 1PY 0.05106 -0.06267 0.03268 0.09661 -0.03942 25 1PZ 0.00364 -0.00135 -0.00697 -0.00074 0.00354 26 8 H 1S -0.17595 -0.13684 0.01526 0.48456 -0.10692 27 9 H 1S 0.19768 -0.06526 -0.20246 0.15937 0.11923 28 10 H 1S -0.28000 -0.12206 0.05181 0.12044 -0.05285 29 11 O 1S 0.00694 -0.00505 -0.00171 -0.00834 0.00183 30 1PX -0.00823 0.01359 0.01159 0.00010 0.05341 31 1PY 0.00379 0.00595 0.03110 0.00090 -0.11369 32 1PZ 0.00112 -0.02876 0.02973 0.01194 0.02263 33 12 O 1S -0.00114 -0.00040 -0.00367 -0.00178 0.00417 34 1PX 0.00076 0.09341 0.09312 0.05290 0.11285 35 1PY 0.02206 -0.02768 0.06359 0.01269 -0.06123 36 1PZ -0.00218 0.00774 0.00211 0.00281 0.03301 37 13 S 1S -0.00292 -0.02072 -0.01506 -0.01206 -0.03712 38 1PX 0.00188 -0.04266 -0.03354 -0.01953 -0.02035 39 1PY -0.00575 0.00417 0.01521 0.01460 -0.00241 40 1PZ -0.00385 -0.00945 -0.02730 -0.01592 -0.04618 41 1D 0 0.00935 -0.01295 0.01981 -0.00173 -0.11570 42 1D+1 -0.00191 0.38130 0.41368 0.23723 0.59606 43 1D-1 0.07854 -0.12786 0.29065 0.06972 -0.29491 44 1D+2 0.03596 0.12678 0.03573 0.00788 0.07734 45 1D-2 -0.06738 -0.18085 -0.33810 -0.13919 -0.04948 46 14 C 1S -0.12980 -0.19652 -0.12716 -0.09192 0.36016 47 1PX -0.00399 0.06010 0.12110 0.10876 -0.02154 48 1PY 0.15912 0.15397 0.15033 0.05753 -0.13843 49 1PZ -0.04187 -0.01559 0.03006 0.01899 0.15044 50 15 H 1S 0.14002 0.15352 0.06723 0.03887 -0.36011 51 16 H 1S 0.18571 0.24656 0.21198 0.09245 -0.27035 52 17 C 1S 0.10300 -0.36224 0.26140 -0.04342 0.09843 53 1PX 0.01182 -0.03641 -0.02114 0.05885 0.07280 54 1PY 0.14779 -0.24937 0.14458 0.02057 0.06894 55 1PZ -0.05251 0.18761 -0.07722 0.00887 0.04797 56 18 H 1S -0.12331 0.28327 -0.22077 0.00684 -0.11280 57 19 H 1S -0.15620 0.48125 -0.27318 0.01139 -0.05273 51 52 53 54 55 V V V V V Eigenvalues -- 0.21696 0.22032 0.22254 0.22630 0.22876 1 1 C 1S 0.01065 0.07259 -0.04652 -0.13585 -0.02996 2 1PX -0.04874 -0.04647 -0.07596 0.15383 0.00479 3 1PY 0.04075 -0.12981 -0.13913 -0.14756 -0.01250 4 1PZ -0.01743 0.00463 -0.00085 0.04289 -0.01492 5 2 C 1S -0.03298 0.08560 0.01159 0.17377 0.00895 6 1PX 0.02234 0.01752 0.10186 -0.13447 0.01616 7 1PY 0.02001 -0.00234 -0.14113 -0.13554 -0.02172 8 1PZ 0.01248 0.00326 0.03007 -0.01070 0.01329 9 3 H 1S 0.04433 -0.09334 0.42885 0.26113 0.00602 10 4 C 1S -0.01511 0.01523 -0.33763 0.02247 0.00380 11 1PX -0.01251 -0.18878 0.03405 -0.04655 0.00560 12 1PY 0.02545 -0.10287 0.24140 0.33858 0.01651 13 1PZ -0.00337 -0.02159 -0.01443 -0.03892 0.00465 14 5 C 1S 0.05698 0.22140 0.19276 -0.04461 0.01992 15 1PX -0.00729 -0.20002 0.06730 -0.04593 0.00343 16 1PY 0.06479 0.14200 0.11293 0.33110 0.01211 17 1PZ -0.01094 -0.04705 -0.00005 -0.03820 -0.00291 18 6 C 1S -0.06357 -0.21758 0.28723 0.04835 0.00416 19 1PX 0.10394 0.01249 -0.31057 0.33242 -0.00327 20 1PY -0.07437 -0.24080 -0.02764 -0.20438 -0.00921 21 1PZ 0.02507 0.02475 -0.04871 0.07273 0.00086 22 7 C 1S 0.01186 -0.34652 -0.07642 -0.09009 -0.00459 23 1PX -0.06392 0.25416 0.23251 -0.27799 -0.00356 24 1PY -0.04555 0.25062 -0.15950 -0.22680 -0.00904 25 1PZ -0.00677 0.01991 0.05241 -0.02471 -0.00114 26 8 H 1S -0.10434 -0.28707 -0.21120 -0.23820 -0.02430 27 9 H 1S 0.15981 0.24862 -0.42551 0.29473 -0.00148 28 10 H 1S -0.07923 0.53287 0.13663 -0.23580 -0.00339 29 11 O 1S -0.00385 -0.00051 0.00520 -0.00186 0.01119 30 1PX -0.08836 -0.00521 -0.00564 0.00966 -0.09865 31 1PY 0.15435 -0.00108 0.00499 -0.00406 -0.00224 32 1PZ -0.02235 0.00165 -0.00913 0.01500 -0.01538 33 12 O 1S -0.00224 -0.00105 0.00021 -0.00050 -0.00033 34 1PX -0.00003 0.00347 0.00162 -0.00314 0.06053 35 1PY 0.13163 -0.00282 0.01390 -0.01866 0.03997 36 1PZ -0.01298 -0.00170 0.00102 -0.00142 0.00145 37 13 S 1S 0.02437 -0.00222 -0.00122 -0.00188 0.01073 38 1PX 0.01678 -0.00305 0.00230 -0.00423 -0.00179 39 1PY 0.04590 0.00501 -0.00178 0.00528 -0.02213 40 1PZ 0.02594 -0.00384 -0.00017 -0.00222 0.00255 41 1D 0 0.12633 -0.00045 0.00638 -0.01227 0.02876 42 1D+1 0.01228 0.00960 0.01422 -0.03412 0.36691 43 1D-1 0.74791 -0.01614 0.07144 -0.11135 0.23863 44 1D+2 0.07234 -0.00052 0.07384 -0.08182 -0.49376 45 1D-2 -0.20041 -0.03480 -0.01667 -0.05711 0.70686 46 14 C 1S 0.23629 -0.06984 0.02296 -0.11262 -0.06632 47 1PX 0.05107 0.03911 0.00172 0.02963 -0.04620 48 1PY -0.10185 0.04074 0.01249 0.04841 0.09767 49 1PZ 0.05316 -0.00043 0.00244 -0.03035 0.06707 50 15 H 1S -0.19655 0.04374 -0.01666 0.08854 0.00030 51 16 H 1S -0.19940 0.07243 -0.02056 0.07867 0.12351 52 17 C 1S -0.17448 -0.02479 0.01036 0.07780 -0.05085 53 1PX -0.08643 0.02298 -0.01788 0.00048 -0.03429 54 1PY -0.08798 0.02482 0.03276 0.03150 0.00818 55 1PZ -0.06082 -0.00446 -0.00400 -0.01039 -0.04850 56 18 H 1S 0.17259 0.01318 -0.01942 -0.05313 0.04597 57 19 H 1S 0.09681 0.00489 -0.01149 -0.05911 -0.00063 56 57 V V Eigenvalues -- 0.23400 0.26677 1 1 C 1S 0.01722 -0.00379 2 1PX 0.06935 -0.01396 3 1PY -0.02269 0.00177 4 1PZ 0.01084 0.00317 5 2 C 1S 0.03265 0.00311 6 1PX -0.03760 0.00293 7 1PY 0.00762 0.00122 8 1PZ -0.01581 -0.00303 9 3 H 1S -0.00128 0.00150 10 4 C 1S 0.03092 -0.00365 11 1PX -0.01929 0.00164 12 1PY 0.02767 -0.00315 13 1PZ -0.00531 -0.00050 14 5 C 1S -0.03328 0.00010 15 1PX -0.02101 0.00007 16 1PY 0.02396 0.00062 17 1PZ -0.00309 0.00064 18 6 C 1S -0.00550 0.00033 19 1PX 0.04516 -0.00062 20 1PY -0.01720 0.00057 21 1PZ 0.00824 -0.00026 22 7 C 1S -0.02200 0.00197 23 1PX -0.03741 0.00218 24 1PY -0.00227 -0.00081 25 1PZ -0.00602 0.00064 26 8 H 1S 0.00401 0.00032 27 9 H 1S 0.04133 -0.00074 28 10 H 1S -0.01113 -0.00023 29 11 O 1S 0.02138 0.01629 30 1PX 0.09402 0.03486 31 1PY -0.14611 -0.07577 32 1PZ -0.07795 -0.03598 33 12 O 1S -0.00471 -0.13140 34 1PX 0.00879 0.00719 35 1PY 0.05436 0.00779 36 1PZ -0.00672 -0.34268 37 13 S 1S -0.01080 0.06506 38 1PX -0.03916 0.05907 39 1PY -0.13725 -0.01560 40 1PZ -0.02923 -0.24625 41 1D 0 0.02964 0.86995 42 1D+1 0.04968 0.04236 43 1D-1 0.17073 -0.13927 44 1D+2 0.78692 -0.02396 45 1D-2 0.46737 -0.00944 46 14 C 1S -0.12671 0.05770 47 1PX -0.03521 0.04084 48 1PY -0.06250 0.03144 49 1PZ 0.05630 -0.02493 50 15 H 1S 0.02444 -0.01017 51 16 H 1S 0.05113 -0.01762 52 17 C 1S 0.07596 0.02283 53 1PX 0.05759 0.02415 54 1PY 0.02119 0.00301 55 1PZ 0.08237 0.02710 56 18 H 1S -0.07595 -0.01540 57 19 H 1S 0.00345 -0.00011 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07825 2 1PX -0.00790 0.91970 3 1PY 0.00280 0.02068 0.93783 4 1PZ -0.00272 -0.00909 0.00275 0.96116 5 2 C 1S 0.30994 -0.01871 0.49013 -0.04490 1.10260 6 1PX 0.05261 0.12638 0.06424 -0.09187 0.02062 7 1PY -0.48876 0.02356 -0.60535 0.12290 0.01066 8 1PZ 0.05172 -0.09259 0.12981 0.63790 0.00641 9 3 H 1S -0.01364 0.02479 0.00255 0.00283 0.04511 10 4 C 1S 0.29618 -0.39555 -0.27042 -0.04010 -0.00768 11 1PX 0.40961 -0.37682 -0.35596 -0.13519 -0.01344 12 1PY 0.28455 -0.35194 -0.13048 0.01196 -0.01899 13 1PZ 0.03917 -0.13784 0.01370 0.61974 0.00050 14 5 C 1S -0.00606 -0.00155 -0.00282 0.00023 0.29553 15 1PX -0.01313 -0.00231 -0.01256 -0.00125 0.44180 16 1PY 0.01589 0.01815 0.01233 0.00312 -0.20883 17 1PZ -0.00409 -0.00393 -0.00452 0.01027 0.09372 18 6 C 1S -0.02453 0.01471 -0.00435 0.00269 -0.00106 19 1PX -0.01368 -0.00504 -0.00600 0.05318 -0.01663 20 1PY 0.00904 -0.00972 -0.01917 -0.02990 -0.00092 21 1PZ -0.00180 0.05539 -0.03019 -0.31554 -0.00385 22 7 C 1S -0.00307 0.00049 0.00234 -0.00012 -0.02365 23 1PX -0.01933 0.00660 0.02252 -0.00098 -0.01051 24 1PY -0.00131 -0.00601 0.00556 -0.00108 -0.01112 25 1PZ -0.00306 0.00241 0.00521 -0.00228 -0.00200 26 8 H 1S 0.04591 -0.00002 0.05893 -0.00543 -0.01542 27 9 H 1S 0.00695 -0.00754 0.00275 -0.00136 0.04616 28 10 H 1S 0.04715 -0.05027 -0.03648 -0.00503 0.00667 29 11 O 1S -0.01313 -0.00982 -0.00718 -0.00195 0.01815 30 1PX 0.02067 0.00404 0.02011 0.00486 0.05669 31 1PY 0.01699 0.02428 -0.01677 0.00096 0.04591 32 1PZ 0.02488 0.01952 0.00718 0.01131 -0.00961 33 12 O 1S -0.00166 -0.00263 0.00299 0.00100 -0.00218 34 1PX 0.01113 0.01039 0.00140 -0.00634 -0.01005 35 1PY -0.01524 -0.01607 0.00017 -0.00485 0.00179 36 1PZ -0.01157 -0.01611 0.01270 0.00315 -0.00044 37 13 S 1S 0.01517 0.01949 -0.01884 0.00773 -0.00619 38 1PX 0.00203 0.00145 -0.01844 0.01749 0.03020 39 1PY 0.01767 0.03228 0.00425 -0.00615 -0.00713 40 1PZ 0.00275 -0.00292 0.00199 0.00751 -0.01017 41 1D 0 -0.00404 -0.01106 0.00588 0.00383 -0.00386 42 1D+1 0.00720 0.01069 -0.00795 0.00305 0.01143 43 1D-1 0.00905 0.01105 -0.00050 0.00218 -0.00692 44 1D+2 0.01545 0.03087 -0.01067 0.00217 -0.00175 45 1D-2 -0.00578 -0.00587 0.00409 -0.00472 0.00551 46 14 C 1S 0.24644 0.38272 -0.18685 0.07765 -0.00864 47 1PX -0.42025 -0.48404 0.30214 -0.14717 0.02299 48 1PY 0.23578 0.32821 -0.07293 0.07175 -0.01980 49 1PZ -0.10626 -0.15968 0.07726 0.11350 0.00265 50 15 H 1S 0.00977 0.00552 -0.00538 0.04292 0.01262 51 16 H 1S 0.00808 0.01195 -0.01909 -0.02135 0.03098 52 17 C 1S -0.00338 -0.00251 -0.00898 0.00488 0.24826 53 1PX 0.02474 0.00853 0.03916 0.01334 -0.35915 54 1PY 0.01151 -0.01405 0.02070 -0.01334 -0.33002 55 1PZ 0.00385 0.00941 0.00295 -0.03912 -0.00632 56 18 H 1S 0.02400 0.00277 0.03347 -0.06036 -0.01033 57 19 H 1S 0.01930 -0.01183 0.03122 0.06342 -0.01423 6 7 8 9 10 6 1PX 0.97856 7 1PY -0.00239 0.98097 8 1PZ -0.00692 0.00363 1.03069 9 3 H 1S 0.00757 -0.05909 0.00712 0.84793 10 4 C 1S 0.00047 0.01074 -0.00148 0.56862 1.10919 11 1PX 0.00240 0.02119 -0.00521 0.05657 0.00643 12 1PY -0.01854 0.01934 -0.00335 -0.79317 -0.06577 13 1PZ 0.00027 0.00328 0.01546 0.07974 0.00801 14 5 C 1S -0.43060 0.19535 -0.08927 0.01019 -0.02403 15 1PX -0.47081 0.26770 -0.20817 0.00151 0.00061 16 1PY 0.26965 -0.01936 0.10751 -0.00538 0.01665 17 1PZ -0.20464 0.10834 0.60187 0.00071 -0.00103 18 6 C 1S 0.00384 -0.00014 0.00053 0.04433 0.00153 19 1PX 0.01364 -0.01913 0.00736 0.00655 -0.00853 20 1PY 0.00968 0.00505 -0.00127 -0.06317 0.00536 21 1PZ 0.00435 -0.00567 -0.02085 0.00686 -0.00174 22 7 C 1S 0.01493 0.00674 0.00171 -0.01531 0.29330 23 1PX -0.00852 0.01716 0.05102 -0.01482 0.44497 24 1PY 0.02182 -0.01416 -0.02424 0.00350 -0.19893 25 1PZ 0.04902 -0.02834 -0.31816 -0.00335 0.09098 26 8 H 1S 0.02654 -0.00391 0.00414 0.00935 0.00917 27 9 H 1S -0.05609 0.02640 -0.01177 -0.01237 0.04356 28 10 H 1S -0.00643 -0.00201 -0.00076 -0.01354 -0.01924 29 11 O 1S 0.01294 0.02638 -0.00277 -0.00188 0.00494 30 1PX 0.06317 0.04679 0.01207 0.00240 0.00280 31 1PY 0.04077 0.04395 -0.00152 -0.00134 0.00557 32 1PZ -0.00032 -0.01459 -0.01428 0.00196 -0.00592 33 12 O 1S -0.00121 -0.00228 -0.00040 0.00042 0.00082 34 1PX -0.01173 0.00440 0.01111 0.00215 0.01048 35 1PY 0.00084 0.00717 0.00707 -0.00033 0.00819 36 1PZ 0.00081 -0.00487 -0.00508 0.00092 -0.00100 37 13 S 1S -0.00335 0.00048 0.00169 -0.00052 0.00609 38 1PX 0.02372 -0.00705 -0.02431 -0.00652 -0.03753 39 1PY -0.00266 -0.02402 -0.01038 0.00042 -0.01920 40 1PZ -0.00715 -0.01010 -0.00330 0.00149 0.00309 41 1D 0 -0.00391 -0.00733 -0.00805 0.00088 -0.00122 42 1D+1 0.01081 -0.00067 -0.00457 -0.00198 -0.00947 43 1D-1 -0.00732 -0.01003 0.00041 -0.00018 -0.00684 44 1D+2 0.00039 0.00377 -0.00620 -0.00070 -0.00122 45 1D-2 0.00851 0.01275 0.00680 0.00066 0.00783 46 14 C 1S -0.00095 0.02371 -0.00176 -0.01375 -0.02081 47 1PX 0.01812 -0.02532 0.01298 0.01280 0.02913 48 1PY 0.01293 0.04036 -0.00731 -0.01279 0.01108 49 1PZ 0.00554 -0.01488 -0.04616 0.00642 0.00854 50 15 H 1S 0.01190 -0.02213 -0.06667 0.00441 0.00515 51 16 H 1S -0.00478 -0.04178 0.04571 0.01896 -0.01317 52 17 C 1S 0.35399 0.25431 0.02735 -0.00689 0.01961 53 1PX -0.36038 -0.35431 -0.04320 0.01209 -0.03181 54 1PY -0.41785 -0.21831 -0.02472 0.00939 -0.02491 55 1PZ -0.01466 -0.00622 0.13425 0.00087 -0.00181 56 18 H 1S -0.02192 -0.00274 0.02551 0.00542 -0.00424 57 19 H 1S -0.01701 -0.01585 -0.03480 0.00384 -0.00452 11 12 13 14 15 11 1PX 0.98327 12 1PY -0.00942 1.07185 13 1PZ -0.00798 -0.00453 1.03694 14 5 C 1S 0.00326 -0.01707 0.00118 1.10519 15 1PX -0.03125 0.00184 0.04728 -0.00881 0.97016 16 1PY 0.00176 0.00643 -0.03124 0.06901 -0.00078 17 1PZ 0.04985 -0.02900 -0.31932 -0.00661 -0.00539 18 6 C 1S 0.00267 -0.01091 0.00137 0.29320 -0.39587 19 1PX 0.01084 0.00858 0.00330 0.41129 -0.37892 20 1PY -0.02202 0.01705 -0.00524 0.27437 -0.35773 21 1PZ 0.00648 -0.00156 -0.01033 0.04272 -0.13907 22 7 C 1S -0.43186 0.21594 -0.09022 0.00137 0.00003 23 1PX -0.46917 0.27057 -0.21366 -0.00812 0.00805 24 1PY 0.27176 -0.02441 0.10819 -0.00560 0.02088 25 1PZ -0.21347 0.10738 0.63799 -0.00117 -0.00081 26 8 H 1S -0.00062 0.00456 -0.00019 0.56903 -0.05619 27 9 H 1S -0.05525 0.02840 -0.01171 -0.01949 0.01197 28 10 H 1S 0.01631 -0.01169 0.00330 0.04379 -0.05036 29 11 O 1S 0.00632 0.00599 0.00425 0.01040 0.01410 30 1PX 0.00311 0.00021 0.00425 -0.04428 -0.05228 31 1PY 0.00466 0.00141 0.00272 0.00479 0.00749 32 1PZ -0.00772 -0.00686 -0.00339 -0.01661 -0.02012 33 12 O 1S 0.00122 0.00015 -0.00171 -0.00082 -0.00128 34 1PX 0.00914 0.00537 0.00990 -0.00092 0.00006 35 1PY 0.00957 0.00791 0.01035 0.00458 0.00484 36 1PZ -0.00017 -0.00053 -0.00545 -0.00476 -0.00713 37 13 S 1S 0.00698 0.00245 0.00509 0.00974 0.01313 38 1PX -0.03381 -0.02166 -0.03538 -0.00154 -0.00332 39 1PY -0.02324 -0.01549 -0.01929 -0.00399 -0.00397 40 1PZ 0.00510 -0.00098 -0.00740 0.00080 0.00045 41 1D 0 0.00046 -0.00192 -0.00701 -0.00224 -0.00314 42 1D+1 -0.00903 -0.00481 -0.00535 0.00068 0.00045 43 1D-1 -0.00795 -0.00432 -0.00252 -0.00246 -0.00257 44 1D+2 -0.00421 -0.00241 -0.00258 0.00382 0.00491 45 1D-2 0.00705 0.00520 0.00686 -0.00296 -0.00404 46 14 C 1S -0.01812 0.00775 -0.00396 0.01963 0.02687 47 1PX 0.02546 0.02229 0.00684 -0.03537 -0.05024 48 1PY -0.01109 -0.00487 -0.00798 0.01955 0.02522 49 1PZ 0.01574 -0.00468 -0.04032 -0.00661 -0.00784 50 15 H 1S 0.01697 0.00051 -0.06253 -0.00006 0.00074 51 16 H 1S -0.01586 -0.01009 0.03351 -0.00368 -0.00530 52 17 C 1S 0.02510 0.01985 0.00063 -0.02938 -0.02727 53 1PX -0.03991 -0.03201 -0.00754 0.00447 -0.00686 54 1PY -0.03106 -0.02146 -0.00091 0.01099 0.03346 55 1PZ -0.00077 -0.00283 -0.00908 -0.00634 -0.00348 56 18 H 1S -0.00460 -0.00469 -0.00341 -0.00584 0.00560 57 19 H 1S -0.00638 -0.00400 0.00291 0.00307 -0.00288 16 17 18 19 20 16 1PY 1.06470 17 1PZ -0.00518 1.00211 18 6 C 1S -0.28791 -0.03730 1.10439 19 1PX -0.35572 -0.13961 -0.06464 1.04548 20 1PY -0.13502 0.01742 0.02735 -0.03540 0.99289 21 1PZ 0.01830 0.65844 -0.01236 0.00785 -0.00407 22 7 C 1S 0.01074 -0.00096 0.28862 0.04211 -0.48681 23 1PX -0.00897 0.00167 -0.02882 0.11129 0.05016 24 1PY 0.01707 0.00140 0.48797 0.04103 -0.63161 25 1PZ -0.00248 0.00423 -0.04863 -0.09143 0.12451 26 8 H 1S 0.79307 -0.08451 -0.01604 -0.01554 -0.00818 27 9 H 1S 0.01439 0.00009 0.57158 -0.70798 0.33733 28 10 H 1S -0.03777 -0.00424 -0.01865 -0.00378 0.02095 29 11 O 1S -0.00081 0.00158 -0.00059 -0.00153 0.00005 30 1PX 0.01574 0.00201 0.01179 0.01750 0.00960 31 1PY 0.00024 -0.00331 0.00320 0.00314 0.00243 32 1PZ 0.00274 0.00028 0.00301 0.00372 0.00196 33 12 O 1S 0.00023 0.00078 -0.00006 -0.00004 0.00008 34 1PX -0.00111 -0.00352 -0.00017 0.00109 -0.00058 35 1PY -0.00021 0.00315 -0.00131 -0.00050 -0.00064 36 1PZ 0.00268 0.00430 0.00018 0.00020 0.00077 37 13 S 1S -0.00546 -0.00272 -0.00100 -0.00168 -0.00121 38 1PX 0.00451 -0.00012 0.00160 -0.00224 0.00153 39 1PY -0.00207 -0.00605 0.00129 -0.00004 0.00016 40 1PZ -0.00124 0.00105 -0.00065 -0.00126 -0.00024 41 1D 0 0.00082 0.00192 -0.00022 -0.00079 0.00028 42 1D+1 0.00055 0.00005 0.00064 -0.00007 0.00038 43 1D-1 -0.00044 -0.00069 0.00026 0.00021 -0.00019 44 1D+2 -0.00171 0.00078 0.00032 -0.00072 -0.00030 45 1D-2 0.00094 0.00088 0.00107 0.00251 0.00105 46 14 C 1S -0.01568 0.00704 0.00461 0.00292 0.00175 47 1PX 0.02580 -0.00495 -0.00648 0.00005 0.00172 48 1PY -0.01244 0.00840 0.00650 0.00296 0.00009 49 1PZ 0.00448 -0.01164 -0.00219 -0.00653 0.00190 50 15 H 1S -0.00043 -0.00413 -0.00083 -0.00798 0.00440 51 16 H 1S 0.00304 0.00114 -0.00080 0.00297 -0.00361 52 17 C 1S -0.00729 0.00028 0.02606 0.03455 0.02123 53 1PX -0.00857 0.01363 -0.02560 -0.03031 -0.02191 54 1PY -0.00554 -0.00290 -0.02379 -0.03303 -0.02111 55 1PZ -0.00554 -0.03564 0.00102 0.00408 -0.00014 56 18 H 1S -0.00116 -0.04890 0.00178 0.00272 0.00027 57 19 H 1S 0.00324 0.06021 -0.00031 -0.00107 -0.00088 21 22 23 24 25 21 1PZ 1.01525 22 7 C 1S 0.05163 1.10460 23 1PX -0.09268 -0.05970 1.02897 24 1PY 0.12291 -0.03782 0.04272 1.00157 25 1PZ 0.62275 -0.00568 0.00306 0.00520 0.98389 26 8 H 1S -0.00267 0.04453 -0.00226 0.06344 -0.00575 27 9 H 1S -0.14658 -0.01813 -0.00158 -0.01974 0.00101 28 10 H 1S -0.00327 0.57122 -0.65096 -0.45793 -0.06597 29 11 O 1S -0.00201 -0.00038 -0.00110 0.00035 -0.00006 30 1PX -0.00147 0.00163 0.00077 0.00099 -0.00596 31 1PY -0.00055 0.00191 0.00150 -0.00006 0.00275 32 1PZ 0.00621 0.00146 0.00327 -0.00120 -0.00470 33 12 O 1S 0.00103 -0.00038 -0.00040 0.00013 -0.00087 34 1PX -0.00775 -0.00179 -0.00332 0.00120 0.00386 35 1PY -0.00671 -0.00175 -0.00313 0.00091 -0.00121 36 1PZ 0.00397 -0.00091 -0.00059 0.00045 -0.00462 37 13 S 1S -0.00178 0.00057 0.00014 -0.00104 0.00182 38 1PX 0.02175 0.00763 0.01189 -0.00389 -0.00108 39 1PY 0.00999 0.00354 0.00668 -0.00152 0.00631 40 1PZ 0.00496 -0.00090 -0.00106 -0.00011 -0.00222 41 1D 0 0.00486 -0.00068 -0.00063 0.00007 -0.00295 42 1D+1 0.00363 0.00253 0.00360 -0.00129 0.00020 43 1D-1 0.00090 0.00127 0.00229 -0.00086 0.00062 44 1D+2 0.00213 0.00178 0.00332 -0.00091 0.00106 45 1D-2 -0.00367 -0.00115 -0.00182 0.00092 -0.00028 46 14 C 1S 0.00013 0.02425 0.03423 -0.01348 0.00760 47 1PX -0.00462 -0.03342 -0.04503 0.02165 -0.00735 48 1PY 0.00456 0.01298 0.02206 -0.00811 0.00072 49 1PZ 0.03070 -0.00967 -0.01175 0.00467 -0.01460 50 15 H 1S 0.04347 0.00131 0.00256 -0.00097 -0.00310 51 16 H 1S -0.02542 0.00468 0.00645 -0.00106 0.00319 52 17 C 1S 0.00531 0.00428 0.00264 -0.00090 -0.00229 53 1PX 0.00248 -0.00568 0.00038 -0.00207 -0.00947 54 1PY -0.00806 -0.00755 -0.00451 -0.00066 0.00568 55 1PZ -0.01016 0.00008 -0.00399 0.00210 0.02647 56 18 H 1S -0.00169 -0.00170 -0.00754 0.00353 0.03481 57 19 H 1S 0.00256 -0.00135 0.00612 -0.00414 -0.04194 26 27 28 29 30 26 8 H 1S 0.85236 27 9 H 1S -0.01330 0.85082 28 10 H 1S -0.01322 -0.01248 0.85440 29 11 O 1S 0.00120 0.00160 0.00114 1.86813 30 1PX -0.00808 -0.00945 0.00193 0.15675 1.47879 31 1PY -0.00254 -0.00001 0.00044 0.07015 0.21904 32 1PZ -0.00245 -0.00283 -0.00137 0.16260 -0.17528 33 12 O 1S 0.00008 -0.00020 0.00024 0.02024 -0.00662 34 1PX -0.00120 -0.00018 0.00205 0.03591 -0.03770 35 1PY 0.00022 0.00073 0.00216 -0.10268 -0.03086 36 1PZ 0.00053 -0.00113 0.00027 0.03023 -0.03265 37 13 S 1S -0.00046 0.00206 0.00036 0.00017 0.06519 38 1PX 0.00289 0.00009 -0.00735 -0.08909 0.10837 39 1PY 0.00040 -0.00037 -0.00484 0.23194 0.16195 40 1PZ 0.00033 0.00011 0.00050 0.08634 0.01405 41 1D 0 0.00038 -0.00043 0.00012 0.01793 -0.04471 42 1D+1 0.00053 0.00022 -0.00190 -0.02481 0.03094 43 1D-1 0.00003 -0.00015 -0.00145 0.06178 0.02278 44 1D+2 -0.00076 0.00085 -0.00139 -0.03639 -0.07249 45 1D-2 -0.00144 -0.00100 0.00151 -0.00089 0.07270 46 14 C 1S -0.00883 0.00541 -0.00736 0.01049 0.03697 47 1PX 0.01193 -0.00953 0.01274 0.02183 0.05328 48 1PY -0.01013 0.00346 -0.00525 -0.00271 0.02402 49 1PZ 0.00374 -0.00205 0.00330 -0.01525 -0.01653 50 15 H 1S 0.00183 0.00064 0.00068 -0.00198 0.00415 51 16 H 1S 0.00588 0.00044 -0.00333 0.01609 -0.00495 52 17 C 1S -0.01433 -0.00904 0.00597 0.08066 -0.34196 53 1PX 0.00703 0.00630 -0.00786 0.25127 -0.50338 54 1PY 0.01975 0.01010 -0.00585 -0.13885 0.38263 55 1PZ -0.00290 -0.00118 -0.00016 0.09726 -0.26301 56 18 H 1S 0.01413 -0.00094 0.00015 -0.01383 0.01202 57 19 H 1S 0.00916 0.00099 -0.00038 0.01896 -0.01652 31 32 33 34 35 31 1PY 1.52042 32 1PZ -0.11313 1.70490 33 12 O 1S -0.02957 0.04524 1.88525 34 1PX -0.11421 -0.07128 0.00987 1.77371 35 1PY 0.16938 0.15748 0.01227 0.01687 1.70568 36 1PZ 0.01482 0.12686 -0.27200 0.06620 -0.00191 37 13 S 1S -0.15040 -0.07034 0.08300 -0.10425 0.02305 38 1PX 0.31276 0.15032 0.00510 0.39041 -0.01872 39 1PY -0.50600 -0.37327 0.01679 -0.02112 0.51853 40 1PZ -0.21242 0.14731 -0.35348 -0.01185 0.08175 41 1D 0 -0.01905 0.16105 0.07077 -0.02436 -0.02446 42 1D+1 0.10501 0.01744 -0.00868 -0.37665 0.00528 43 1D-1 -0.20660 -0.03725 -0.00130 0.00069 -0.35517 44 1D+2 0.08575 0.10795 -0.00080 0.00626 0.06323 45 1D-2 0.13336 0.03983 -0.00073 0.05149 0.09253 46 14 C 1S 0.04537 -0.01869 0.00685 0.12090 0.06292 47 1PX 0.06966 -0.02056 0.00936 0.16784 0.08503 48 1PY 0.07182 0.01140 0.00577 0.13213 0.02721 49 1PZ -0.01595 -0.00396 0.02213 -0.06583 -0.03753 50 15 H 1S 0.00100 -0.01695 0.02155 -0.01861 -0.01109 51 16 H 1S -0.05053 -0.01044 -0.00444 -0.00411 0.02749 52 17 C 1S 0.11984 -0.14195 -0.00557 0.00429 0.00125 53 1PX 0.26620 -0.30850 -0.01221 -0.01895 0.04752 54 1PY -0.00540 0.17053 0.00627 0.01523 -0.04200 55 1PZ 0.10858 -0.01903 -0.00412 -0.00421 0.01056 56 18 H 1S 0.00908 -0.00727 0.00254 0.00946 -0.03479 57 19 H 1S -0.02761 0.08305 0.00848 -0.00167 0.01411 36 37 38 39 40 36 1PZ 1.32696 37 13 S 1S 0.24465 1.83090 38 1PX -0.11053 0.27528 1.04354 39 1PY 0.10625 -0.09189 -0.02049 0.76783 40 1PZ -0.78894 0.20148 0.13814 -0.05228 0.78740 41 1D 0 0.26677 -0.04021 -0.00748 0.00867 -0.19061 42 1D+1 -0.06326 0.08219 0.07450 -0.00598 0.03984 43 1D-1 -0.00894 -0.02726 -0.00397 0.00056 0.00298 44 1D+2 0.00171 0.02003 0.01464 -0.07187 0.00866 45 1D-2 0.00823 -0.01679 -0.06474 -0.06997 -0.01398 46 14 C 1S -0.01767 0.07588 -0.36022 -0.18644 0.05343 47 1PX -0.04103 0.15528 -0.48467 -0.29818 0.08125 48 1PY -0.03516 0.11649 -0.41050 -0.10540 0.05795 49 1PZ 0.06020 -0.07015 0.20419 0.11034 0.08098 50 15 H 1S 0.05570 -0.01019 -0.00058 -0.00588 0.06227 51 16 H 1S -0.00917 0.00573 0.01587 -0.04681 -0.02604 52 17 C 1S -0.02788 0.05133 0.00308 0.02520 0.01635 53 1PX -0.04884 0.08965 0.04379 -0.04049 0.00192 54 1PY 0.02349 -0.04450 -0.02804 0.04695 0.01060 55 1PZ -0.02268 0.04583 0.01204 0.02149 0.00483 56 18 H 1S -0.00401 0.01623 -0.04208 0.09957 0.01400 57 19 H 1S 0.01568 0.00016 -0.00838 -0.00668 0.02274 41 42 43 44 45 41 1D 0 0.08237 42 1D+1 -0.00674 0.10895 43 1D-1 0.00657 -0.00581 0.10131 44 1D+2 0.00487 0.00221 -0.02910 0.02250 45 1D-2 -0.00542 -0.01997 -0.03989 0.01359 0.03927 46 14 C 1S -0.03146 -0.07739 -0.04427 0.01796 0.07725 47 1PX -0.04528 -0.12237 -0.07754 0.00282 0.11961 48 1PY -0.02760 -0.09634 -0.04334 0.06297 0.06791 49 1PZ 0.07311 0.00791 -0.00307 -0.01108 -0.04939 50 15 H 1S 0.04203 -0.02001 -0.01712 -0.00762 -0.00395 51 16 H 1S -0.02170 0.01961 0.00968 -0.02863 0.00696 52 17 C 1S -0.01104 0.00565 -0.00651 0.00609 -0.01562 53 1PX -0.02764 0.02098 -0.04137 0.02304 -0.02288 54 1PY 0.01970 -0.01578 0.03251 -0.01710 0.02032 55 1PZ -0.01498 0.00605 -0.01057 0.00568 -0.00630 56 18 H 1S -0.00222 -0.01038 0.02602 -0.01636 -0.00254 57 19 H 1S 0.02035 -0.00304 0.00559 0.00579 -0.00324 46 47 48 49 50 46 14 C 1S 1.13368 47 1PX 0.06714 1.11263 48 1PY 0.00228 0.04425 1.16924 49 1PZ -0.00381 -0.01382 0.02044 1.19145 50 15 H 1S 0.50515 0.06054 -0.11950 0.81397 0.80514 51 16 H 1S 0.50647 0.02679 -0.72973 -0.39204 0.04163 52 17 C 1S -0.02252 -0.01161 -0.02271 0.01301 0.00295 53 1PX -0.01144 -0.04213 -0.00737 0.01428 0.00198 54 1PY 0.02419 0.01129 0.02058 -0.01571 -0.00261 55 1PZ -0.00889 -0.01554 -0.00919 0.00915 0.00713 56 18 H 1S 0.00374 -0.00064 -0.00276 0.00178 0.00901 57 19 H 1S -0.00217 -0.00605 -0.00326 -0.00565 -0.00913 51 52 53 54 55 51 16 H 1S 0.80712 52 17 C 1S 0.00513 1.09746 53 1PX -0.00387 -0.05989 0.82942 54 1PY -0.00004 0.09345 0.06063 0.99129 55 1PZ -0.00095 -0.04515 -0.09518 0.05479 1.10128 56 18 H 1S 0.00519 0.52293 -0.14190 0.60350 0.54066 57 19 H 1S 0.00846 0.52935 0.18389 0.27407 -0.75227 56 57 56 18 H 1S 0.84478 57 19 H 1S 0.00187 0.85289 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07825 2 1PX 0.00000 0.91970 3 1PY 0.00000 0.00000 0.93783 4 1PZ 0.00000 0.00000 0.00000 0.96116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10260 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 6 7 8 9 10 6 1PX 0.97856 7 1PY 0.00000 0.98097 8 1PZ 0.00000 0.00000 1.03069 9 3 H 1S 0.00000 0.00000 0.00000 0.84793 10 4 C 1S 0.00000 0.00000 0.00000 0.00000 1.10919 11 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 11 12 13 14 15 11 1PX 0.98327 12 1PY 0.00000 1.07185 13 1PZ 0.00000 0.00000 1.03694 14 5 C 1S 0.00000 0.00000 0.00000 1.10519 15 1PX 0.00000 0.00000 0.00000 0.00000 0.97016 16 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 17 18 19 20 16 1PY 1.06470 17 1PZ 0.00000 1.00211 18 6 C 1S 0.00000 0.00000 1.10439 19 1PX 0.00000 0.00000 0.00000 1.04548 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99289 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 21 22 23 24 25 21 1PZ 1.01525 22 7 C 1S 0.00000 1.10460 23 1PX 0.00000 0.00000 1.02897 24 1PY 0.00000 0.00000 0.00000 1.00157 25 1PZ 0.00000 0.00000 0.00000 0.00000 0.98389 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 26 27 28 29 30 26 8 H 1S 0.85236 27 9 H 1S 0.00000 0.85082 28 10 H 1S 0.00000 0.00000 0.85440 29 11 O 1S 0.00000 0.00000 0.00000 1.86813 30 1PX 0.00000 0.00000 0.00000 0.00000 1.47879 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 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 31 32 33 34 35 31 1PY 1.52042 32 1PZ 0.00000 1.70490 33 12 O 1S 0.00000 0.00000 1.88525 34 1PX 0.00000 0.00000 0.00000 1.77371 35 1PY 0.00000 0.00000 0.00000 0.00000 1.70568 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 1.32696 37 13 S 1S 0.00000 1.83090 38 1PX 0.00000 0.00000 1.04354 39 1PY 0.00000 0.00000 0.00000 0.76783 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.78740 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 0.08237 42 1D+1 0.00000 0.10895 43 1D-1 0.00000 0.00000 0.10131 44 1D+2 0.00000 0.00000 0.00000 0.02250 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.03927 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 1.13368 47 1PX 0.00000 1.11263 48 1PY 0.00000 0.00000 1.16924 49 1PZ 0.00000 0.00000 0.00000 1.19145 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.80514 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 0.80712 52 17 C 1S 0.00000 1.09746 53 1PX 0.00000 0.00000 0.82942 54 1PY 0.00000 0.00000 0.00000 0.99129 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.10128 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 0.84478 57 19 H 1S 0.00000 0.85289 Gross orbital populations: 1 1 1 C 1S 1.07825 2 1PX 0.91970 3 1PY 0.93783 4 1PZ 0.96116 5 2 C 1S 1.10260 6 1PX 0.97856 7 1PY 0.98097 8 1PZ 1.03069 9 3 H 1S 0.84793 10 4 C 1S 1.10919 11 1PX 0.98327 12 1PY 1.07185 13 1PZ 1.03694 14 5 C 1S 1.10519 15 1PX 0.97016 16 1PY 1.06470 17 1PZ 1.00211 18 6 C 1S 1.10439 19 1PX 1.04548 20 1PY 0.99289 21 1PZ 1.01525 22 7 C 1S 1.10460 23 1PX 1.02897 24 1PY 1.00157 25 1PZ 0.98389 26 8 H 1S 0.85236 27 9 H 1S 0.85082 28 10 H 1S 0.85440 29 11 O 1S 1.86813 30 1PX 1.47879 31 1PY 1.52042 32 1PZ 1.70490 33 12 O 1S 1.88525 34 1PX 1.77371 35 1PY 1.70568 36 1PZ 1.32696 37 13 S 1S 1.83090 38 1PX 1.04354 39 1PY 0.76783 40 1PZ 0.78740 41 1D 0 0.08237 42 1D+1 0.10895 43 1D-1 0.10131 44 1D+2 0.02250 45 1D-2 0.03927 46 14 C 1S 1.13368 47 1PX 1.11263 48 1PY 1.16924 49 1PZ 1.19145 50 15 H 1S 0.80514 51 16 H 1S 0.80712 52 17 C 1S 1.09746 53 1PX 0.82942 54 1PY 0.99129 55 1PZ 1.10128 56 18 H 1S 0.84478 57 19 H 1S 0.85289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.896934 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.092815 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847928 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201248 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852358 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850819 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854400 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.572254 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.691591 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 4.784067 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.607006 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.805137 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.807118 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.019443 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844779 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 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 0.852894 Mulliken charges: 1 1 C 0.103066 2 C -0.092815 3 H 0.152072 4 C -0.201248 5 C -0.142162 6 C -0.158012 7 C -0.119036 8 H 0.147642 9 H 0.149181 10 H 0.145600 11 O -0.572254 12 O -0.691591 13 S 1.215933 14 C -0.607006 15 H 0.194863 16 H 0.192882 17 C -0.019443 18 H 0.155221 19 H 0.147106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.103066 2 C -0.092815 4 C -0.049176 5 C 0.005480 6 C -0.008831 7 C 0.026563 11 O -0.572254 12 O -0.691591 13 S 1.215933 14 C -0.219260 17 C 0.282884 APT charges: 1 1 C 0.192417 2 C -0.109826 3 H 0.178505 4 C -0.242726 5 C -0.124438 6 C -0.241832 7 C -0.133472 8 H 0.170483 9 H 0.188378 10 H 0.180705 11 O -0.781167 12 O -0.775254 13 S 1.564493 14 C -0.813929 15 H 0.200799 16 H 0.217876 17 C 0.083895 18 H 0.131734 19 H 0.113370 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.192417 2 C -0.109826 4 C -0.064221 5 C 0.046045 6 C -0.053455 7 C 0.047233 11 O -0.781167 12 O -0.775254 13 S 1.564493 14 C -0.395254 17 C 0.329000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4441 Y= -0.9231 Z= 2.6664 Tot= 3.1697 N-N= 3.431209722087D+02 E-N=-6.145724984249D+02 KE=-3.440780378889D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164599 -0.938724 2 O -1.103581 -1.088996 3 O -1.065828 -0.917337 4 O -1.003197 -0.996261 5 O -0.980795 -0.942760 6 O -0.920412 -0.884453 7 O -0.861088 -0.837741 8 O -0.810159 -0.726938 9 O -0.785178 -0.775389 10 O -0.706048 -0.673644 11 O -0.649438 -0.581844 12 O -0.616405 -0.549606 13 O -0.590196 -0.545191 14 O -0.587715 -0.554950 15 O -0.572376 -0.571997 16 O -0.545479 -0.494903 17 O -0.535341 -0.463288 18 O -0.526534 -0.505368 19 O -0.515154 -0.451734 20 O -0.487798 -0.437021 21 O -0.474615 -0.430491 22 O -0.468022 -0.415075 23 O -0.450904 -0.407610 24 O -0.445703 -0.378319 25 O -0.409667 -0.292069 26 O -0.396673 -0.290034 27 O -0.359023 -0.392929 28 O -0.348022 -0.387013 29 O -0.328880 -0.272215 30 V 0.004045 -0.286040 31 V 0.005488 -0.279941 32 V 0.010271 -0.112217 33 V 0.026759 -0.144412 34 V 0.049472 -0.127060 35 V 0.090074 -0.244020 36 V 0.111620 -0.130449 37 V 0.123300 -0.211520 38 V 0.137209 -0.203385 39 V 0.161647 -0.226198 40 V 0.170551 -0.208466 41 V 0.174432 -0.172424 42 V 0.178257 -0.223232 43 V 0.180077 -0.226119 44 V 0.185534 -0.201744 45 V 0.192960 -0.249410 46 V 0.200418 -0.249362 47 V 0.202219 -0.237087 48 V 0.206770 -0.196651 49 V 0.209258 -0.238086 50 V 0.210867 -0.180439 51 V 0.216956 -0.144508 52 V 0.220319 -0.229987 53 V 0.222538 -0.228573 54 V 0.226298 -0.190817 55 V 0.228761 -0.122972 56 V 0.233999 -0.106276 57 V 0.266775 -0.032235 Total kinetic energy from orbitals=-3.440780378889D+01 Exact polarizability: 119.852 0.592 102.531 1.166 -0.667 50.083 Approx polarizability: 87.930 -0.845 93.854 2.985 -0.597 44.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6834 -0.4317 -0.1236 0.1387 1.0006 1.3989 Low frequencies --- 27.8539 97.2365 141.3494 Diagonal vibrational polarizability: 185.4528395 48.9907136 59.0343355 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.8534 97.2365 141.3494 Red. masses -- 4.1168 5.3610 2.9716 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7066 9.0674 11.4006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.09 0.01 -0.03 0.05 0.03 -0.01 -0.03 2 6 -0.02 -0.01 -0.09 0.05 -0.04 -0.08 0.03 -0.01 -0.02 3 1 -0.06 0.01 0.02 -0.09 0.02 0.41 0.05 -0.03 -0.21 4 6 -0.05 0.01 0.02 -0.04 0.01 0.22 0.04 -0.02 -0.11 5 6 -0.04 0.01 0.03 0.09 -0.03 -0.24 0.02 0.01 0.09 6 6 -0.06 0.03 0.14 0.06 0.00 -0.14 0.02 0.01 0.09 7 6 -0.07 0.03 0.13 -0.01 0.02 0.14 0.04 0.00 -0.07 8 1 -0.03 0.01 0.03 0.14 -0.05 -0.42 0.01 0.02 0.18 9 1 -0.07 0.04 0.22 0.09 0.00 -0.27 0.00 0.02 0.19 10 1 -0.09 0.04 0.22 -0.05 0.05 0.28 0.05 -0.01 -0.14 11 8 -0.08 -0.01 0.02 -0.03 -0.10 0.19 -0.02 -0.01 0.06 12 8 0.25 0.06 0.08 -0.14 0.29 -0.03 -0.18 0.11 0.03 13 16 0.03 0.00 0.08 -0.01 -0.02 -0.03 -0.01 -0.02 0.03 14 6 -0.02 -0.06 -0.21 0.01 -0.07 -0.06 0.01 0.01 0.11 15 1 -0.07 -0.31 -0.25 0.07 -0.17 -0.08 -0.04 0.16 0.14 16 1 -0.01 0.05 -0.43 -0.02 -0.02 -0.16 0.03 -0.06 0.25 17 6 0.00 -0.04 -0.19 0.06 -0.05 0.01 0.08 -0.05 -0.22 18 1 -0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 0.19 -0.50 19 1 0.09 -0.24 -0.26 0.20 -0.10 0.02 0.17 -0.39 -0.34 4 5 6 A A A Frequencies -- 225.5165 254.8287 294.4304 Red. masses -- 3.1021 3.3818 7.3298 Frc consts -- 0.0930 0.1294 0.3744 IR Inten -- 5.3594 3.3201 19.6046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.18 -0.05 0.02 0.02 0.08 0.19 -0.01 2 6 -0.04 0.01 0.18 -0.06 0.02 0.00 -0.06 0.19 -0.02 3 1 -0.07 0.03 0.28 -0.02 0.01 0.00 0.27 0.09 0.12 4 6 -0.04 0.02 0.16 -0.03 0.01 0.00 0.16 0.08 0.05 5 6 -0.03 0.01 0.16 -0.06 0.01 -0.01 -0.12 0.07 0.01 6 6 0.02 -0.01 -0.16 -0.06 -0.01 0.01 -0.02 -0.07 -0.02 7 6 0.01 -0.01 -0.16 -0.04 0.00 0.00 0.11 -0.06 0.00 8 1 -0.04 0.03 0.28 -0.07 0.01 -0.02 -0.24 0.06 0.05 9 1 0.06 -0.02 -0.38 -0.07 -0.01 0.03 -0.07 -0.19 -0.06 10 1 0.05 -0.03 -0.38 -0.04 -0.02 0.00 0.19 -0.16 -0.01 11 8 0.01 0.01 -0.05 -0.03 -0.11 0.03 -0.23 -0.18 0.32 12 8 0.06 0.05 -0.02 0.22 0.13 -0.06 -0.03 -0.28 -0.09 13 16 0.00 -0.01 -0.02 0.04 -0.07 -0.08 0.03 0.03 -0.07 14 6 0.00 -0.03 -0.04 -0.02 0.12 0.16 0.04 0.08 -0.09 15 1 0.11 -0.22 -0.09 0.03 0.61 0.26 0.04 -0.01 -0.10 16 1 -0.07 0.05 -0.22 -0.05 -0.08 0.61 -0.06 0.11 -0.17 17 6 0.01 -0.03 -0.08 0.00 -0.06 0.01 0.03 0.07 -0.02 18 1 0.11 0.15 -0.27 0.04 -0.05 0.02 0.08 0.23 -0.21 19 1 -0.05 -0.27 -0.20 0.03 -0.06 0.02 0.29 -0.16 -0.05 7 8 9 A A A Frequencies -- 338.9742 393.0144 410.0670 Red. masses -- 5.8845 9.0049 2.4854 Frc consts -- 0.3984 0.8195 0.2462 IR Inten -- 20.3480 26.2743 12.1140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.22 0.02 0.09 -0.05 0.13 -0.03 0.03 0.18 2 6 0.01 -0.21 0.03 0.12 -0.04 0.00 -0.05 0.03 0.20 3 1 -0.32 -0.06 -0.03 0.10 -0.06 -0.08 0.09 -0.04 -0.55 4 6 -0.15 -0.05 -0.01 0.13 -0.05 0.00 0.02 0.00 -0.16 5 6 0.11 -0.02 0.02 0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 0.02 0.14 -0.01 0.20 0.05 0.11 -0.03 0.00 0.03 7 6 -0.09 0.14 -0.02 0.19 0.04 -0.02 -0.02 0.00 0.06 8 1 0.28 -0.01 0.05 0.25 0.03 -0.11 0.06 -0.05 -0.54 9 1 0.08 0.26 -0.02 0.18 0.07 0.24 -0.03 -0.01 0.05 10 1 -0.16 0.24 -0.04 0.17 0.08 -0.13 -0.02 0.00 0.12 11 8 -0.10 0.02 0.16 -0.25 0.01 -0.01 0.02 0.00 0.00 12 8 0.02 -0.16 -0.08 0.22 0.02 -0.04 0.01 0.00 -0.01 13 16 0.07 0.19 -0.06 -0.31 -0.01 -0.07 0.01 0.00 -0.01 14 6 0.10 0.00 0.05 -0.02 -0.20 0.10 0.00 0.00 0.00 15 1 0.18 0.19 0.08 0.12 -0.14 0.10 0.11 -0.19 -0.05 16 1 0.26 -0.04 0.18 -0.07 -0.24 0.19 -0.06 0.08 -0.18 17 6 -0.07 -0.13 -0.01 -0.09 0.17 -0.05 0.01 -0.03 0.00 18 1 -0.20 -0.02 -0.18 -0.16 0.14 -0.03 0.12 0.14 -0.17 19 1 -0.04 -0.26 -0.07 -0.09 0.24 -0.01 -0.05 -0.26 -0.12 10 11 12 A A A Frequencies -- 437.0438 454.8297 568.7182 Red. masses -- 6.2535 2.7000 6.2526 Frc consts -- 0.7038 0.3291 1.1915 IR Inten -- 21.7537 1.4278 1.5855 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.02 0.12 -0.06 0.02 0.13 0.18 0.00 0.05 2 6 -0.11 -0.05 -0.06 0.04 0.00 -0.12 0.14 0.01 -0.03 3 1 -0.02 0.09 0.02 -0.04 0.02 0.19 -0.05 0.28 -0.11 4 6 0.08 0.10 0.03 -0.06 0.01 0.08 -0.03 0.31 -0.07 5 6 -0.07 0.07 -0.06 0.01 -0.04 -0.09 -0.04 -0.29 0.06 6 6 -0.10 0.14 0.07 -0.05 -0.02 0.19 -0.25 -0.03 -0.08 7 6 0.11 0.14 -0.08 -0.02 -0.05 -0.19 -0.22 0.02 0.00 8 1 0.05 0.07 -0.12 0.00 -0.06 -0.23 -0.06 -0.26 0.17 9 1 -0.15 0.09 0.24 -0.10 0.04 0.56 -0.14 0.14 -0.14 10 1 0.17 0.06 -0.25 0.04 -0.08 -0.57 -0.09 -0.17 0.13 11 8 -0.22 -0.13 -0.17 0.07 0.01 0.05 0.01 0.06 0.06 12 8 -0.09 0.07 0.04 0.01 -0.01 -0.02 0.03 0.00 -0.03 13 16 0.16 -0.06 0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.03 14 6 0.16 -0.11 0.05 -0.03 0.03 0.00 0.10 -0.21 0.10 15 1 0.19 -0.27 0.01 0.06 -0.13 -0.04 0.16 -0.22 0.09 16 1 0.08 -0.04 -0.09 -0.07 0.10 -0.16 0.06 -0.21 0.12 17 6 -0.21 -0.03 -0.02 0.06 -0.01 0.00 0.08 0.16 -0.02 18 1 -0.16 -0.22 0.25 -0.02 -0.08 0.07 0.02 0.15 -0.03 19 1 -0.28 0.24 0.08 0.14 0.09 0.07 0.14 0.18 0.01 13 14 15 A A A Frequencies -- 613.8902 639.2188 663.1746 Red. masses -- 6.2087 3.4237 5.8190 Frc consts -- 1.3786 0.8242 1.5078 IR Inten -- 36.0359 26.3064 68.1512 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.09 0.03 -0.03 -0.19 -0.08 0.00 0.19 2 6 -0.17 -0.06 -0.02 0.00 0.02 0.22 -0.01 -0.04 -0.19 3 1 0.02 0.05 0.24 -0.09 0.04 0.36 0.01 -0.12 -0.34 4 6 0.15 0.04 0.05 -0.03 0.01 0.08 -0.02 -0.10 -0.06 5 6 -0.18 0.07 -0.07 0.06 -0.05 -0.07 -0.02 0.07 0.05 6 6 -0.19 0.10 -0.02 0.01 0.00 0.08 0.05 0.02 -0.05 7 6 0.20 0.12 -0.01 -0.02 -0.01 -0.08 0.02 0.00 0.06 8 1 -0.07 0.08 -0.04 0.10 -0.07 -0.39 -0.05 0.09 0.32 9 1 -0.30 -0.09 0.10 0.02 0.06 0.20 0.04 -0.04 -0.13 10 1 0.28 -0.02 0.01 0.00 -0.01 -0.22 -0.05 0.09 0.12 11 8 0.21 0.17 0.10 -0.07 0.14 0.04 -0.03 0.32 0.17 12 8 0.05 -0.02 -0.02 -0.02 -0.01 0.00 0.00 -0.01 -0.05 13 16 -0.13 -0.02 -0.02 0.05 -0.10 -0.01 0.09 -0.18 -0.05 14 6 0.08 -0.08 0.01 0.03 0.00 -0.10 -0.01 0.03 0.02 15 1 0.05 -0.06 0.02 -0.11 0.34 0.00 0.13 -0.21 -0.04 16 1 0.12 -0.12 0.07 0.05 -0.15 0.23 -0.17 0.10 -0.20 17 6 -0.03 -0.24 0.07 -0.06 0.12 0.04 -0.08 0.08 -0.03 18 1 -0.13 -0.07 -0.18 0.00 0.32 -0.19 -0.46 0.01 -0.02 19 1 -0.03 -0.48 -0.05 -0.19 -0.14 -0.10 -0.03 0.23 0.06 16 17 18 A A A Frequencies -- 746.9989 792.7576 828.0955 Red. masses -- 4.9272 1.2675 4.5997 Frc consts -- 1.6199 0.4693 1.8584 IR Inten -- 22.7389 47.8446 13.0761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.08 -0.01 -0.01 -0.01 0.10 0.10 -0.04 2 6 -0.06 0.08 0.02 0.00 0.01 -0.02 -0.03 -0.02 -0.03 3 1 -0.03 -0.03 0.27 0.05 -0.06 -0.39 0.22 0.27 -0.09 4 6 -0.03 -0.05 -0.01 0.00 -0.02 0.05 -0.02 0.28 -0.01 5 6 -0.06 0.16 -0.05 -0.03 0.02 0.04 0.06 0.12 0.02 6 6 0.06 -0.03 0.01 -0.03 0.01 0.05 0.23 -0.11 0.08 7 6 0.00 -0.06 -0.02 0.01 0.02 0.06 -0.19 -0.15 0.01 8 1 -0.17 0.15 0.03 0.03 -0.02 -0.36 0.01 0.08 -0.17 9 1 -0.03 -0.13 0.18 0.05 -0.07 -0.53 0.31 -0.02 -0.25 10 1 -0.07 0.02 0.15 0.11 -0.04 -0.52 -0.11 -0.16 -0.28 11 8 0.03 0.03 0.02 0.01 0.00 0.01 -0.02 0.06 0.00 12 8 0.02 0.01 -0.06 0.00 0.00 0.01 0.01 0.00 -0.01 13 16 0.12 0.08 -0.04 0.01 0.01 0.00 -0.02 -0.01 -0.01 14 6 -0.21 -0.38 0.19 -0.02 -0.06 -0.04 0.03 0.00 0.05 15 1 -0.31 -0.39 0.14 -0.04 0.16 0.01 -0.03 -0.14 0.02 16 1 -0.22 -0.32 0.15 -0.01 -0.15 0.17 -0.02 0.04 -0.07 17 6 0.01 0.06 0.02 0.02 0.02 -0.03 -0.12 -0.24 0.03 18 1 0.11 0.15 -0.08 -0.03 -0.06 0.06 -0.26 -0.22 -0.01 19 1 0.02 -0.06 -0.03 0.07 0.13 0.04 -0.18 -0.24 -0.01 19 20 21 A A A Frequencies -- 854.8352 873.4906 897.5079 Red. masses -- 1.9679 2.7173 1.4065 Frc consts -- 0.8473 1.2215 0.6675 IR Inten -- 41.3180 16.6183 10.1547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.09 -0.02 0.09 0.05 -0.01 0.01 0.05 2 6 0.04 -0.03 0.02 0.06 -0.05 0.01 0.00 0.00 0.00 3 1 0.00 0.02 0.20 0.19 0.07 -0.25 -0.06 0.06 0.51 4 6 0.03 -0.01 -0.02 0.06 0.09 0.04 0.02 0.01 -0.09 5 6 0.02 -0.10 0.05 0.06 -0.15 -0.02 -0.02 0.01 0.09 6 6 -0.05 0.04 0.04 -0.01 0.02 -0.04 0.00 0.00 0.03 7 6 0.06 0.04 0.02 0.10 0.03 0.01 0.02 -0.01 -0.06 8 1 0.15 -0.12 -0.26 0.11 -0.10 0.32 0.09 -0.05 -0.53 9 1 0.03 0.03 -0.31 -0.03 0.08 0.26 0.03 -0.02 -0.18 10 1 0.10 -0.01 -0.11 0.16 -0.07 0.05 -0.05 0.02 0.43 11 8 -0.03 0.00 0.00 -0.02 0.03 0.00 0.00 0.01 0.02 12 8 0.02 0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.02 13 16 0.02 -0.01 -0.01 0.04 0.03 0.00 0.00 0.01 0.00 14 6 -0.10 0.10 0.15 -0.22 -0.03 -0.11 -0.02 -0.02 -0.05 15 1 -0.38 -0.47 0.03 -0.22 0.38 -0.02 0.12 0.18 -0.02 16 1 -0.02 0.33 -0.40 -0.43 -0.16 0.22 -0.12 -0.10 0.11 17 6 -0.02 -0.02 -0.01 -0.06 -0.11 0.00 0.01 -0.03 -0.06 18 1 -0.05 -0.04 0.01 -0.16 -0.12 0.01 -0.11 -0.19 0.12 19 1 -0.04 0.00 0.00 -0.12 -0.08 -0.01 0.04 0.19 0.05 22 23 24 A A A Frequencies -- 943.8505 971.1650 984.4264 Red. masses -- 1.6090 1.7347 1.7162 Frc consts -- 0.8445 0.9640 0.9799 IR Inten -- 2.2897 8.7357 0.4712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.02 2 6 -0.02 0.01 0.08 -0.02 0.01 0.12 0.01 0.00 -0.06 3 1 0.08 -0.04 -0.47 -0.06 0.04 0.41 -0.04 0.02 0.25 4 6 -0.02 0.01 0.10 0.01 -0.01 -0.09 0.01 -0.01 -0.07 5 6 -0.02 0.02 0.05 0.00 0.00 -0.10 -0.01 0.00 0.11 6 6 0.02 -0.01 -0.09 0.00 0.00 0.00 0.02 -0.01 -0.15 7 6 0.00 -0.01 -0.04 -0.02 0.00 0.10 -0.02 0.01 0.13 8 1 0.03 -0.01 -0.29 -0.08 0.05 0.43 0.08 -0.05 -0.43 9 1 -0.09 0.03 0.50 -0.02 -0.02 0.01 -0.09 0.06 0.58 10 1 -0.04 0.01 0.19 0.08 -0.05 -0.47 0.09 -0.04 -0.52 11 8 0.00 0.01 0.03 -0.01 0.02 0.03 0.00 -0.01 -0.01 12 8 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 13 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.17 -0.10 0.02 0.04 0.01 0.00 0.06 0.02 -0.01 16 1 0.15 0.04 -0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 17 6 0.04 -0.03 -0.11 0.05 -0.04 -0.13 -0.02 0.01 0.05 18 1 -0.12 -0.29 0.22 -0.10 -0.33 0.25 0.03 0.12 -0.09 19 1 0.05 0.35 0.08 0.01 0.38 0.08 0.01 -0.14 -0.03 25 26 27 A A A Frequencies -- 1058.0080 1070.2411 1092.8812 Red. masses -- 2.3421 5.3150 1.7054 Frc consts -- 1.5446 3.5869 1.2001 IR Inten -- 94.8813 124.9006 40.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.07 -0.09 -0.11 -0.17 -0.03 -0.02 -0.04 -0.07 2 6 0.05 -0.05 0.03 -0.12 0.16 -0.02 -0.04 0.05 0.00 3 1 0.13 -0.04 -0.10 -0.38 0.00 -0.10 -0.16 -0.03 -0.10 4 6 -0.08 -0.04 0.02 0.17 0.05 0.03 0.04 0.00 0.03 5 6 -0.07 -0.01 -0.01 0.17 0.00 0.03 0.05 -0.02 0.01 6 6 0.01 0.08 -0.01 -0.04 -0.19 0.01 0.00 -0.05 0.00 7 6 0.02 -0.07 0.00 -0.05 0.18 -0.02 -0.01 0.05 -0.01 8 1 0.15 0.01 -0.01 -0.40 -0.05 -0.06 -0.13 -0.04 -0.03 9 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.01 10 1 -0.12 0.14 -0.03 0.27 -0.29 0.07 0.05 -0.03 0.00 11 8 -0.01 0.00 0.00 -0.06 0.05 -0.02 0.00 0.00 0.00 12 8 -0.01 -0.01 0.19 -0.01 -0.01 0.27 0.00 0.00 -0.13 13 16 0.00 0.01 -0.09 0.01 0.00 -0.14 0.00 0.00 0.08 14 6 0.00 0.01 0.06 -0.06 0.00 0.04 -0.01 0.01 0.03 15 1 0.66 -0.12 -0.05 0.15 -0.10 -0.02 0.71 -0.06 -0.04 16 1 -0.58 0.05 -0.08 0.16 0.09 -0.13 -0.59 -0.01 -0.02 17 6 0.02 0.00 0.00 0.06 -0.08 0.02 -0.01 -0.01 -0.01 18 1 -0.06 -0.01 -0.01 0.08 -0.04 0.03 0.07 -0.04 0.05 19 1 -0.03 0.01 -0.01 0.06 0.06 0.06 -0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1114.5110 1151.4877 1155.3802 Red. masses -- 5.7647 1.2209 1.3544 Frc consts -- 4.2189 0.9538 1.0652 IR Inten -- 37.1156 4.8608 4.0732 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.01 -0.04 0.01 -0.02 0.00 -0.01 2 6 -0.10 -0.10 0.04 -0.01 -0.06 -0.03 -0.03 0.00 0.01 3 1 -0.24 0.07 -0.05 -0.03 0.03 -0.02 0.48 -0.02 0.08 4 6 0.02 0.11 -0.01 0.00 0.04 0.00 0.05 -0.05 0.01 5 6 0.01 0.00 -0.01 0.01 0.05 0.00 0.04 0.05 0.00 6 6 0.09 -0.05 0.02 -0.01 0.00 0.00 -0.08 0.05 -0.02 7 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.07 -0.06 -0.01 8 1 -0.07 -0.01 0.03 0.28 0.07 0.01 0.39 0.09 0.06 9 1 0.07 -0.07 0.02 -0.08 -0.15 0.00 0.16 0.52 -0.02 10 1 0.08 -0.05 0.02 0.18 -0.30 0.06 0.17 -0.40 0.06 11 8 0.28 -0.18 0.09 0.01 0.00 0.05 0.01 -0.01 -0.01 12 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 13 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.09 0.05 0.00 -0.04 0.01 0.00 0.00 -0.01 0.01 15 1 0.05 0.05 -0.01 0.04 0.06 0.00 0.09 0.00 0.00 16 1 -0.03 0.10 -0.12 0.01 0.05 -0.07 0.02 0.00 -0.01 17 6 -0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 0.02 0.00 18 1 -0.61 0.10 -0.18 0.58 0.00 0.17 -0.16 0.01 -0.04 19 1 0.26 0.10 0.00 -0.59 0.07 -0.14 0.19 -0.01 0.04 31 32 33 A A A Frequencies -- 1162.4899 1204.4321 1234.9968 Red. masses -- 1.3676 1.1580 1.1519 Frc consts -- 1.0889 0.9897 1.0351 IR Inten -- 22.2046 39.4458 44.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.00 0.03 0.00 0.02 0.06 0.01 0.01 2 6 -0.02 0.06 -0.03 -0.02 -0.01 0.00 0.01 -0.03 0.00 3 1 0.27 -0.03 0.05 -0.27 -0.04 -0.02 -0.35 -0.05 -0.05 4 6 0.02 -0.06 0.01 0.01 -0.02 0.00 -0.02 -0.02 0.00 5 6 -0.01 -0.07 0.01 0.00 0.01 0.00 -0.05 0.01 -0.01 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.02 0.00 7 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 8 1 -0.26 -0.09 -0.05 0.05 0.01 0.01 -0.28 -0.01 -0.04 9 1 0.24 0.48 -0.01 0.07 0.15 0.00 0.19 0.39 0.00 10 1 -0.26 0.38 -0.08 0.06 -0.12 0.02 0.14 -0.21 0.04 11 8 0.04 -0.01 0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 13 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 14 6 0.03 -0.02 0.00 0.07 0.07 -0.04 0.04 -0.04 0.02 15 1 -0.02 -0.05 0.00 -0.40 -0.48 -0.08 -0.24 0.42 0.12 16 1 0.10 -0.04 0.06 -0.45 -0.22 0.46 -0.27 0.16 -0.39 17 6 -0.07 -0.01 -0.04 0.01 0.01 0.00 0.02 -0.01 0.01 18 1 0.29 -0.07 0.13 0.03 -0.01 0.02 0.01 0.05 -0.07 19 1 -0.42 0.00 -0.11 -0.02 -0.01 -0.01 -0.04 0.08 0.03 34 35 36 A A A Frequencies -- 1242.6896 1245.3151 1275.7782 Red. masses -- 1.1663 1.2192 1.4361 Frc consts -- 1.0612 1.1140 1.3772 IR Inten -- 19.1498 4.0982 45.6690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 -0.01 0.03 -0.03 0.01 0.05 0.01 0.01 2 6 0.06 0.02 0.00 -0.06 -0.01 -0.01 -0.07 -0.04 0.00 3 1 -0.14 -0.01 -0.02 0.02 0.00 0.00 -0.31 0.00 -0.05 4 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 -0.01 0.03 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 -0.03 -0.01 6 6 0.01 0.03 0.00 -0.01 -0.04 0.00 0.05 -0.01 0.01 7 6 0.03 0.00 0.01 -0.03 0.01 -0.01 0.05 -0.04 0.01 8 1 -0.27 -0.02 -0.04 0.29 0.03 0.05 0.20 -0.01 0.04 9 1 0.04 0.08 0.00 -0.03 -0.06 0.00 0.22 0.35 0.00 10 1 0.24 -0.32 0.07 -0.21 0.28 -0.06 -0.02 0.06 -0.01 11 8 0.00 -0.01 0.00 -0.01 0.02 -0.01 -0.03 0.04 -0.01 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 -0.01 0.00 14 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.10 0.02 -0.02 15 1 0.17 -0.11 -0.03 -0.20 0.21 0.06 0.24 -0.11 -0.05 16 1 0.25 -0.04 0.11 -0.27 0.08 -0.21 0.35 -0.03 0.12 17 6 0.01 0.05 0.00 0.03 0.07 -0.01 0.00 0.01 0.00 18 1 -0.27 -0.31 0.33 0.00 -0.30 0.42 0.41 -0.01 0.14 19 1 -0.14 -0.48 -0.25 0.18 -0.47 -0.18 0.48 -0.03 0.10 37 38 39 A A A Frequencies -- 1282.1243 1304.2814 1347.7641 Red. masses -- 2.0764 1.3128 4.2136 Frc consts -- 2.0111 1.3158 4.5096 IR Inten -- 32.9354 16.5302 1.8451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.02 -0.04 -0.01 0.00 0.24 -0.05 0.05 2 6 0.05 0.16 -0.01 0.04 -0.01 0.01 0.21 0.05 0.03 3 1 -0.60 -0.10 -0.09 0.34 0.03 0.05 -0.42 -0.15 -0.05 4 6 -0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 -0.11 0.03 5 6 0.03 -0.05 0.01 0.03 -0.01 0.00 0.10 0.15 0.00 6 6 -0.01 -0.01 0.00 0.02 0.04 0.00 -0.16 0.07 -0.03 7 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.14 -0.11 -0.01 8 1 0.65 0.02 0.11 -0.33 -0.04 -0.05 -0.45 0.10 -0.08 9 1 -0.08 -0.16 0.00 -0.09 -0.18 0.00 -0.24 -0.11 -0.03 10 1 0.06 -0.10 0.02 0.17 -0.21 0.05 -0.32 0.16 -0.07 11 8 0.03 0.00 0.02 0.00 0.03 0.00 0.00 0.01 0.00 12 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 13 16 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.09 -0.07 0.02 0.06 -0.01 0.01 -0.17 0.07 -0.03 15 1 0.00 0.10 0.04 -0.12 0.02 0.02 0.07 0.00 -0.04 16 1 0.09 0.01 -0.09 -0.18 0.00 -0.04 0.13 0.03 0.03 17 6 -0.14 -0.07 -0.03 -0.11 -0.02 -0.03 -0.13 -0.06 -0.02 18 1 0.09 -0.04 0.02 0.52 -0.05 0.20 0.14 -0.07 0.09 19 1 0.05 0.01 0.03 0.50 -0.07 0.09 0.14 -0.09 0.01 40 41 42 A A A Frequencies -- 1477.8790 1535.4018 1645.0257 Red. masses -- 4.6879 4.9087 10.4012 Frc consts -- 6.0326 6.8181 16.5837 IR Inten -- 18.4587 35.5713 0.9519 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.11 0.03 -0.23 0.16 -0.05 0.17 0.44 -0.01 2 6 -0.26 0.05 -0.05 -0.17 -0.19 -0.01 -0.11 -0.32 0.01 3 1 0.05 -0.14 0.02 -0.49 0.01 -0.08 0.02 -0.04 0.01 4 6 0.00 -0.18 0.02 0.20 0.08 0.03 -0.26 -0.13 -0.03 5 6 0.06 -0.17 0.03 0.20 -0.04 0.04 0.34 0.19 0.04 6 6 0.17 0.17 0.01 -0.04 0.22 -0.03 -0.26 -0.40 -0.01 7 6 -0.20 0.12 -0.04 0.00 -0.23 0.02 0.08 0.20 -0.01 8 1 -0.09 -0.15 0.00 -0.48 -0.09 -0.07 -0.18 0.07 -0.03 9 1 -0.17 -0.52 0.02 -0.18 -0.15 -0.02 0.03 0.14 -0.01 10 1 0.22 -0.47 0.08 -0.21 0.14 -0.05 0.07 0.06 0.01 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 -0.08 0.00 -0.01 0.07 -0.05 0.02 0.00 -0.03 0.00 15 1 0.03 0.04 0.00 0.07 -0.03 -0.01 0.07 0.01 0.00 16 1 0.12 0.00 0.00 0.09 -0.02 0.03 0.20 0.00 0.04 17 6 0.07 0.01 0.01 0.04 0.05 0.00 0.02 0.04 0.00 18 1 -0.07 0.02 -0.05 0.11 0.05 -0.02 0.12 0.04 -0.03 19 1 -0.06 0.04 0.01 0.08 0.06 0.04 0.08 0.05 0.06 43 44 45 A A A Frequencies -- 1647.6054 2647.9963 2663.5352 Red. masses -- 10.6769 1.0840 1.0861 Frc consts -- 17.0766 4.4784 4.5397 IR Inten -- 16.7094 51.2351 102.3114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.22 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.35 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.01 0.00 0.00 0.00 0.00 0.04 0.08 15 1 0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 0.16 -0.71 16 1 0.08 0.00 0.05 0.00 0.00 0.00 0.04 -0.62 -0.27 17 6 0.00 0.03 0.00 0.02 -0.01 -0.08 0.00 0.00 0.00 18 1 0.14 0.02 0.01 -0.09 0.45 0.33 0.00 0.00 0.00 19 1 0.10 0.01 0.02 -0.17 -0.34 0.73 0.00 0.00 -0.01 46 47 48 A A A Frequencies -- 2711.6417 2732.1283 2747.7595 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5289 4.6095 4.7578 IR Inten -- 65.5798 102.7774 26.1752 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 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.11 -0.01 -0.02 0.35 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 8 1 0.00 0.05 -0.01 0.00 -0.01 0.00 -0.05 0.61 -0.07 9 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.45 -0.21 0.09 10 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 -0.04 11 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.05 -0.02 0.00 0.00 0.00 15 1 0.00 0.00 0.03 0.05 -0.11 0.67 0.00 0.00 -0.03 16 1 0.00 -0.03 -0.02 0.03 -0.64 -0.33 0.00 0.04 0.02 17 6 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.62 -0.51 -0.01 0.03 0.02 0.00 0.02 0.02 19 1 -0.12 -0.20 0.52 0.01 0.01 -0.02 0.00 0.01 -0.02 49 50 51 A A A Frequencies -- 2752.4834 2757.7631 2767.2945 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2332 205.9529 130.6415 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.03 -0.44 0.04 -0.05 0.68 -0.07 -0.03 0.44 -0.04 4 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 5 6 0.00 -0.05 0.01 0.01 -0.02 0.00 0.00 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.01 -0.04 0.02 -0.01 7 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 8 1 -0.05 0.63 -0.07 -0.02 0.30 -0.03 0.03 -0.33 0.04 9 1 0.10 -0.05 0.02 -0.53 0.25 -0.11 0.54 -0.26 0.11 10 1 0.51 0.36 0.05 0.23 0.16 0.02 0.45 0.32 0.05 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 -0.04 16 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 0.05 0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.02 19 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 -- 839.818122449.108482931.87016 X 0.99998 0.00115 0.00654 Y -0.00098 0.99966 -0.02608 Z -0.00656 0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14897 0.73690 0.61556 Zero-point vibrational energy 355782.4 (Joules/Mol) 85.03403 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.07 139.90 203.37 324.47 366.64 (Kelvin) 423.62 487.71 565.46 589.99 628.81 654.40 818.26 883.25 919.69 954.16 1074.76 1140.60 1191.44 1229.92 1256.76 1291.31 1357.99 1397.29 1416.37 1522.24 1539.84 1572.41 1603.53 1656.73 1662.33 1672.56 1732.91 1776.88 1787.95 1791.73 1835.56 1844.69 1876.57 1939.13 2126.34 2209.10 2366.82 2370.53 3809.87 3832.23 3901.44 3930.92 3953.41 3960.20 3967.80 3981.51 Zero-point correction= 0.135510 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099705 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021696 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.898 Vibration 1 0.593 1.984 5.977 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137756D-45 -45.860889 -105.598598 Total V=0 0.294722D+17 16.469412 37.922223 Vib (Bot) 0.183055D-59 -59.737418 -137.550488 Vib (Bot) 1 0.743424D+01 0.871236 2.006096 Vib (Bot) 2 0.211172D+01 0.324636 0.747501 Vib (Bot) 3 0.143801D+01 0.157761 0.363258 Vib (Bot) 4 0.875064D+00 -0.057960 -0.133458 Vib (Bot) 5 0.764128D+00 -0.116834 -0.269021 Vib (Bot) 6 0.647924D+00 -0.188476 -0.433981 Vib (Bot) 7 0.548140D+00 -0.261109 -0.601225 Vib (Bot) 8 0.455818D+00 -0.341209 -0.785662 Vib (Bot) 9 0.431425D+00 -0.365094 -0.840661 Vib (Bot) 10 0.396476D+00 -0.401784 -0.925141 Vib (Bot) 11 0.375555D+00 -0.425327 -0.979351 Vib (Bot) 12 0.270961D+00 -0.567094 -1.305782 Vib (Bot) 13 0.239754D+00 -0.620234 -1.428141 Vib (V=0) 0.391636D+03 2.592883 5.970333 Vib (V=0) 1 0.795103D+01 0.900424 2.073302 Vib (V=0) 2 0.267010D+01 0.426528 0.982117 Vib (V=0) 3 0.202245D+01 0.305878 0.704311 Vib (V=0) 4 0.150784D+01 0.178355 0.410677 Vib (V=0) 5 0.141318D+01 0.150196 0.345840 Vib (V=0) 6 0.131842D+01 0.120053 0.276432 Vib (V=0) 7 0.124193D+01 0.094096 0.216665 Vib (V=0) 8 0.117659D+01 0.070624 0.162618 Vib (V=0) 9 0.116040D+01 0.064608 0.148765 Vib (V=0) 10 0.113812D+01 0.056187 0.129375 Vib (V=0) 11 0.112533D+01 0.051281 0.118079 Vib (V=0) 12 0.106870D+01 0.028856 0.066443 Vib (V=0) 13 0.105451D+01 0.023051 0.053077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879054D+06 5.944015 13.686601 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000466 0.000044451 -0.000018866 2 6 0.000018581 -0.000017401 -0.000010199 3 1 0.000003336 0.000001772 0.000001398 4 6 -0.000033523 -0.000014950 0.000002088 5 6 -0.000034908 -0.000017087 -0.000002593 6 6 0.000020998 0.000031439 -0.000003858 7 6 0.000020136 -0.000022468 0.000012653 8 1 0.000006399 0.000000095 -0.000000710 9 1 -0.000003208 -0.000004003 -0.000000095 10 1 -0.000002923 0.000004581 -0.000001031 11 8 -0.000001343 -0.000003857 -0.000008179 12 8 -0.000008973 -0.000002525 -0.000000465 13 16 0.000024849 0.000032140 0.000003434 14 6 -0.000020252 -0.000014999 0.000011984 15 1 0.000004601 -0.000001123 -0.000003681 16 1 -0.000000636 -0.000011182 -0.000002547 17 6 0.000006911 0.000005855 0.000029696 18 1 0.000001616 -0.000007494 0.000002692 19 1 -0.000001194 -0.000003242 -0.000011723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044451 RMS 0.000014833 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000112432 RMS 0.000022036 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 --- 0.00047 0.00453 0.01149 0.01225 0.01367 Eigenvalues --- 0.01896 0.02212 0.02454 0.02701 0.02789 Eigenvalues --- 0.03001 0.04371 0.05043 0.05330 0.08811 Eigenvalues --- 0.09011 0.09127 0.10318 0.10920 0.11156 Eigenvalues --- 0.11239 0.12275 0.14647 0.15214 0.15746 Eigenvalues --- 0.15865 0.16806 0.16937 0.20061 0.21134 Eigenvalues --- 0.24361 0.25167 0.25396 0.25625 0.25917 Eigenvalues --- 0.26462 0.26511 0.27723 0.28138 0.35465 Eigenvalues --- 0.38150 0.39306 0.46270 0.49271 0.52634 Eigenvalues --- 0.53130 0.53989 0.68020 0.73122 1.08408 Eigenvalues --- 7.90283 Angle between quadratic step and forces= 84.04 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00046089 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65471 0.00000 0.00000 -0.00013 -0.00013 2.65458 R2 2.66235 0.00002 0.00000 0.00013 0.00013 2.66248 R3 2.81650 0.00000 0.00000 0.00002 0.00002 2.81652 R4 2.65758 0.00002 0.00000 0.00011 0.00011 2.65769 R5 2.84451 0.00003 0.00000 0.00000 0.00000 2.84451 R6 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R7 2.63301 -0.00003 0.00000 -0.00012 -0.00012 2.63290 R8 2.63345 -0.00002 0.00000 -0.00013 -0.00013 2.63332 R9 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R10 2.64553 0.00001 0.00000 0.00012 0.00012 2.64565 R11 2.05651 0.00000 0.00000 0.00001 0.00001 2.05652 R12 2.05754 0.00000 0.00000 0.00000 0.00000 2.05753 R13 3.18859 -0.00002 0.00000 -0.00011 -0.00011 3.18848 R14 2.69693 0.00000 0.00000 -0.00002 -0.00002 2.69690 R15 2.76653 0.00000 0.00000 0.00000 0.00000 2.76654 R16 2.09684 0.00000 0.00000 -0.00005 -0.00005 2.09679 R17 2.09406 0.00001 0.00000 0.00003 0.00003 2.09409 R18 2.09964 -0.00001 0.00000 -0.00002 -0.00002 2.09963 R19 2.10120 0.00001 0.00000 0.00004 0.00004 2.10124 A1 2.08040 0.00001 0.00000 0.00005 0.00005 2.08045 A2 2.14543 0.00004 0.00000 0.00006 0.00006 2.14548 A3 2.05718 -0.00005 0.00000 -0.00010 -0.00010 2.05708 A4 2.08628 -0.00003 0.00000 -0.00003 -0.00003 2.08626 A5 2.16001 0.00008 0.00000 0.00005 0.00005 2.16006 A6 2.03652 -0.00006 0.00000 -0.00002 -0.00002 2.03651 A7 2.08781 -0.00001 0.00000 -0.00007 -0.00007 2.08774 A8 2.10871 0.00000 0.00000 -0.00004 -0.00004 2.10868 A9 2.08666 0.00000 0.00000 0.00010 0.00010 2.08676 A10 2.10883 0.00002 0.00000 0.00000 0.00000 2.10883 A11 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A12 2.08574 0.00000 0.00000 0.00010 0.00010 2.08584 A13 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A14 2.09723 0.00000 0.00000 0.00008 0.00008 2.09731 A15 2.09652 -0.00001 0.00000 -0.00010 -0.00010 2.09642 A16 2.09271 -0.00001 0.00000 -0.00001 -0.00001 2.09271 A17 2.09559 0.00001 0.00000 0.00010 0.00010 2.09569 A18 2.09488 0.00000 0.00000 -0.00009 -0.00009 2.09479 A19 2.05593 0.00006 0.00000 0.00011 0.00011 2.05603 A20 1.91635 0.00000 0.00000 0.00004 0.00004 1.91639 A21 1.91336 0.00001 0.00000 0.00012 0.00012 1.91348 A22 1.93649 -0.00001 0.00000 -0.00004 -0.00004 1.93645 A23 1.85349 0.00000 0.00000 0.00003 0.00003 1.85352 A24 2.00149 0.00011 0.00000 0.00009 0.00009 2.00158 A25 1.95191 -0.00003 0.00000 -0.00008 -0.00008 1.95183 A26 1.92879 -0.00003 0.00000 -0.00004 -0.00004 1.92875 A27 1.78359 -0.00004 0.00000 -0.00002 -0.00002 1.78357 A28 1.88236 -0.00003 0.00000 -0.00002 -0.00002 1.88233 A29 1.90888 0.00001 0.00000 0.00008 0.00008 1.90897 D1 -0.00130 0.00000 0.00000 -0.00034 -0.00034 -0.00164 D2 -3.11270 -0.00001 0.00000 -0.00070 -0.00070 -3.11340 D3 -3.12198 0.00000 0.00000 -0.00043 -0.00043 -3.12240 D4 0.04981 0.00000 0.00000 -0.00079 -0.00079 0.04902 D5 3.13847 0.00000 0.00000 0.00020 0.00020 3.13867 D6 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00014 D7 -0.02298 0.00000 0.00000 0.00029 0.00029 -0.02270 D8 3.12164 0.00000 0.00000 0.00031 0.00031 3.12195 D9 1.69388 0.00000 0.00000 0.00034 0.00034 1.69422 D10 -2.54762 0.00000 0.00000 0.00042 0.00042 -2.54720 D11 -1.42705 0.00000 0.00000 0.00025 0.00025 -1.42681 D12 0.61463 0.00000 0.00000 0.00033 0.00033 0.61496 D13 0.00310 0.00000 0.00000 0.00020 0.00020 0.00330 D14 -3.13627 0.00000 0.00000 0.00021 0.00021 -3.13606 D15 3.11660 0.00001 0.00000 0.00054 0.00054 3.11714 D16 -0.02277 0.00001 0.00000 0.00055 0.00055 -0.02222 D17 -0.23577 0.00000 0.00000 0.00095 0.00095 -0.23482 D18 -2.25604 -0.00001 0.00000 0.00098 0.00098 -2.25506 D19 1.89608 0.00002 0.00000 0.00095 0.00095 1.89703 D20 2.93522 0.00000 0.00000 0.00060 0.00060 2.93582 D21 0.91495 -0.00001 0.00000 0.00062 0.00062 0.91558 D22 -1.21612 0.00001 0.00000 0.00060 0.00060 -1.21552 D23 -0.00027 0.00000 0.00000 0.00003 0.00003 -0.00024 D24 3.13920 0.00000 0.00000 0.00003 0.00003 3.13924 D25 -3.13883 0.00000 0.00000 0.00006 0.00006 -3.13877 D26 0.00064 0.00000 0.00000 0.00006 0.00006 0.00070 D27 -0.00346 0.00000 0.00000 0.00005 0.00005 -0.00340 D28 3.14084 0.00000 0.00000 0.00002 0.00002 3.14086 D29 3.13591 0.00000 0.00000 0.00004 0.00004 3.13596 D30 -0.00298 0.00000 0.00000 0.00001 0.00001 -0.00297 D31 0.00203 0.00000 0.00000 -0.00017 -0.00017 0.00185 D32 -3.13745 0.00000 0.00000 -0.00017 -0.00017 -3.13762 D33 3.14092 0.00000 0.00000 -0.00013 -0.00013 3.14078 D34 0.00144 0.00000 0.00000 -0.00013 -0.00013 0.00131 D35 0.88434 -0.00002 0.00000 0.00002 0.00002 0.88436 D36 0.84815 0.00002 0.00000 -0.00060 -0.00060 0.84756 D37 2.96352 0.00002 0.00000 -0.00066 -0.00066 2.96286 D38 -1.30871 0.00000 0.00000 -0.00058 -0.00058 -1.30929 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001852 0.001800 NO RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-3.032955D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RPM6|ZDO|C8H8O2S1|CH3114|08-Mar-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||E ndoProd_optfreq_Min_PM6_1||0,1|C,-0.4575047007,-0.4925829157,0.5776295 642|C,-0.6698929615,0.8040555059,0.0805167927|H,-1.3589764292,-2.42881 84424,0.9315510272|C,-1.5168068733,-1.4210357635,0.550719082|C,-1.9315 349116,1.1508614792,-0.4349923087|C,-2.9735775439,0.2257931893,-0.4552 281663|C,-2.7636010853,-1.0669444597,0.0393534948|H,-2.0972565098,2.15 46347995,-0.825783003|H,-3.9457761365,0.5059701443,-0.8560185197|H,-3. 5730623728,-1.7949385418,0.0224555869|O,1.5676008711,1.5712418019,0.78 85826672|O,2.4656135728,-0.2332909164,-0.8241747052|S,2.2691518762,0.0 484353836,0.5989508569|C,0.840467861,-0.9332987784,1.1627950048|H,0.79 73172778,-0.8525863208,2.268615269|H,1.034256062,-2.0009682986,0.93812 3585|C,0.3971654939,1.864353979,0.0263954276|H,0.0546121536,2.81894973 46,0.4801657845|H,0.7116063563,2.0473834202,-1.0242994401||Version=EM6 4W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=1.662e-009|RMSF=1.483e-005| ZeroPoint=0.1355103|Thermal=0.1450108|Dipole=-0.656673,-0.1674777,1.04 68619|DipoleDeriv=0.4384751,-0.1115143,0.0864397,-0.3424903,-0.0427517 ,-0.0151167,0.2698461,0.0414816,0.1815262,-0.2027123,0.0502882,-0.0799 653,0.2396965,-0.0062621,0.0523236,-0.146919,0.0004289,-0.1205051,0.09 28252,-0.0212896,-0.0130337,-0.0029167,0.2733446,-0.0477159,-0.0164399 ,-0.0449796,0.1693443,-0.2450142,0.1064513,-0.0242392,0.0003855,-0.248 9456,0.0121761,-0.0145032,0.0459208,-0.2342177,-0.0280335,0.0406482,0. 0256806,0.0133241,-0.2022799,0.0227993,0.0262834,0.0286403,-0.1430001, -0.3167244,0.0043674,-0.0361149,-0.0548838,-0.2210542,-0.0033901,-0.02 0322,0.0136015,-0.1877184,-0.2083488,-0.1184872,0.0176959,-0.0216861,- 0.0835406,-0.0126736,-0.0252047,-0.0499701,-0.1085259,0.0971278,-0.047 8203,-0.0015805,-0.0567663,0.250604,-0.0490406,0.0055628,-0.0513596,0. 1637178,0.2897593,-0.0516955,0.0533298,-0.0669584,0.1022376,-0.0012924 ,0.0664307,0.0015942,0.1731357,0.2204506,0.1044831,-0.0155492,0.122061 6,0.1853268,0.0208634,-0.0151632,0.0216388,0.1363379,-0.9938516,0.3515 907,-0.0465408,0.0608511,-0.7845351,-0.0469747,-0.1557361,0.070301,-0. 565114,-0.8711457,-0.0427537,-0.1719415,0.1330336,-0.6340793,-0.051527 5,0.7513102,-0.2073943,-0.8205371,1.8036437,-0.1239249,-0.0063496,-0.1 782063,1.5214271,0.0967573,-0.9339835,0.2279135,1.3684097,-0.9407148,- 0.1478022,0.0953785,0.1318754,-0.6610821,0.1180417,-0.040359,0.0533487 ,-0.8399896,0.1221731,-0.0165661,-0.0071804,-0.0647108,0.1647981,0.007 9207,-0.0209144,-0.0549848,0.315426,0.1532991,-0.0389894,0.0089683,-0. 0030202,0.3028054,-0.0445574,0.0465983,0.0249456,0.1975243,0.5223193,0 .0221475,0.1941289,0.0905495,-0.2764816,-0.0828345,0.3691296,-0.145007 2,0.0058479,0.0266079,0.0356382,-0.0380637,-0.0070347,0.2359668,0.0375 976,-0.0766356,0.1021127,0.1326289,0.0398472,0.0051726,-0.0410801,0.00 68566,0.1245285,-0.0133134,-0.0689006,-0.0781868,0.175734|Polar=118.25 79246,4.4707948,99.6904566,8.8154331,-12.2286202,54.5183666|HyperPolar =-87.7527386,41.3216927,71.7542484,-101.6329861,-70.3671841,4.7317816, 0.9528065,-47.7855945,32.292043,91.7547651|PG=C01 [X(C8H8O2S1)]|NImag= 0||0.62489453,0.02338935,0.61597973,0.14376645,-0.14516925,0.25974725, -0.09221664,-0.03055923,0.00109208,0.61761218,0.08298196,-0.27081128,0 .09518682,0.05284581,0.63271735,-0.03727652,0.05917831,-0.09550260,0.1 2386688,-0.14641289,0.24926551,-0.00024365,-0.02396327,0.00586032,-0.0 0151329,-0.00162025,-0.00154135,0.05801442,-0.01123587,-0.03098905,0.0 0857327,-0.00196745,-0.00098855,0.00140440,-0.02608644,0.23881375,0.00 183867,0.00469169,0.00498254,-0.00147168,0.00148871,0.00418405,0.01948 569,-0.07918463,0.05528754,-0.19866853,-0.04687922,-0.02588734,0.06943 930,-0.09997429,0.05349864,-0.03825269,0.02521102,-0.00727929,0.621918 17,-0.16007186,-0.18229805,-0.01176628,-0.00455339,-0.06873080,0.02323 631,0.02522921,-0.19363313,0.05788363,0.03314081,0.55718096,0.01140529 ,0.02348621,-0.06901339,0.02132718,-0.00702855,0.01386624,-0.00722709, 0.05788884,-0.06265649,0.14147478,-0.12699028,0.22643155,0.02198345,0. 13552458,-0.03940848,-0.25390199,-0.00793679,-0.05763205,0.00017967,-0 .00031629,0.00012044,-0.10480322,-0.02367740,-0.02396552,0.61436841,0. 03773466,0.00420983,0.01214880,0.10365713,-0.10340472,0.04592112,-0.00 011720,0.00056107,-0.00020169,-0.02568133,-0.01436531,-0.00406435,0.07 025604,0.57432610,-0.00666801,0.04324022,-0.01188278,-0.09426588,0.010 36744,-0.09774339,0.00006421,-0.00022798,0.00016618,-0.02416766,-0.003 93053,-0.00931282,0.12517768,-0.12311957,0.22198907,-0.01972970,-0.035 33480,0.00653216,-0.08050709,0.01301084,-0.03123503,-0.00224086,0.0003 5152,-0.00258897,0.02271851,0.03948996,-0.00794772,-0.22701249,-0.1806 3638,0.00908059,0.58620329,-0.03678344,-0.09982011,0.02028343,-0.08543 032,0.07968946,-0.05179897,-0.00007668,0.00081141,0.00157077,0.1389583 1,0.00177575,0.04510671,-0.06067895,-0.19607761,0.02560323,0.05940575, 0.60646957,0.00706830,0.02098938,-0.00797635,0.00130200,-0.02067003,0. 01275273,-0.00244889,0.00163924,0.00423664,-0.04104448,0.01411859,-0.0 1103204,-0.03106896,-0.01270088,-0.06982621,0.12083637,-0.13617517,0.2 2359447,-0.08079534,-0.08284602,0.00039544,-0.04717198,0.04345020,-0.0 2854081,-0.01271935,0.01406705,-0.01043036,-0.28398585,0.11035629,-0.1 0639903,0.07051209,-0.00403581,0.02205295,-0.09822646,-0.03293458,0.00 050635,0.59846638,0.01630767,0.08184728,-0.02033796,0.04601882,-0.0571 8706,0.03244218,0.02674449,-0.01379019,0.01487088,-0.00999499,-0.10796 624,0.01155348,-0.10379951,-0.07307561,-0.00670941,0.08901279,-0.28088 067,0.09935836,0.02112872,0.58824218,-0.03264254,-0.05196368,0.0115083 1,-0.02915928,0.03186725,-0.02277067,-0.01462007,0.01090839,-0.0025674 8,-0.06611025,0.04951218,-0.10148670,0.05478426,0.02498177,0.01553542, -0.04003298,0.06096303,-0.09810025,0.13763117,-0.14101618,0.23172923,- 0.00208295,-0.00052559,-0.00217008,-0.01288133,0.02650146,-0.01477109, -0.00006988,0.00010494,0.00020019,0.00019091,0.00000941,0.00002942,-0. 03880863,0.02683783,-0.00808114,-0.00020885,-0.02336007,0.00595207,-0. 00152249,-0.00195081,-0.00160247,0.05886775,0.00050913,0.00016248,0.00 195221,0.01337714,-0.01177690,0.01010763,0.00010560,-0.00028061,-0.000 14766,-0.00009365,0.00061655,-0.00025269,0.02661732,-0.19132709,0.0587 8036,-0.01039460,-0.03276195,0.00966071,-0.00227483,-0.00063899,0.0013 7940,-0.02747119,0.23612944,-0.00248115,0.00152083,0.00396868,-0.01056 347,0.01433165,-0.00232992,0.00020398,-0.00014494,-0.00070427,0.000113 56,-0.00016269,0.00019300,-0.00788793,0.05883117,-0.06420542,0.0015427 6,0.00552844,0.00448527,-0.00150787,0.00146817,0.00459182,0.02055359,- 0.08030226,0.05685957,0.00006636,0.00025704,-0.00019503,-0.00079057,-0 .00253482,-0.00113349,-0.00004249,0.00015130,0.00002878,0.00067724,-0. 00014199,-0.00139150,-0.03572657,-0.00597548,-0.01093909,-0.18268870,0 .04339779,-0.05916927,-0.00819138,0.01274002,-0.00851777,-0.00019758,- 0.00049608,0.00051556,0.22644603,-0.00003541,0.00009929,0.00006651,-0. 00189093,-0.00097909,0.00159132,0.00044637,-0.00011928,0.00008389,-0.0 0040508,-0.00237506,0.00235821,-0.01920114,0.00300489,-0.00531533,0.04 332817,-0.04716013,0.01561915,0.02596748,-0.01741291,0.01583414,-0.000 77935,-0.00002240,-0.00067634,-0.04764479,0.06553943,-0.00009978,0.000 18118,0.00020156,-0.00137752,0.00135089,0.00460953,-0.00006488,-0.0000 1285,-0.00030975,-0.00125979,0.00242367,0.00393448,-0.00656506,-0.0011 4324,0.00364680,-0.05909155,0.01563551,-0.06531340,-0.01296147,0.01165 815,-0.00242217,0.00061560,-0.00058861,-0.00092961,0.08001776,-0.02905 057,0.05840465,-0.00180352,0.00087243,-0.00271105,0.00037867,-0.000031 96,0.00010433,-0.00061910,0.00042673,0.00009054,-0.03682375,-0.0153563 2,-0.00832202,0.00030179,0.00010689,-0.00160531,0.00279082,-0.00620645 ,0.00115431,-0.13701378,-0.09145122,-0.00003669,0.00010901,0.00000892, 0.00014577,0.00068484,0.00052930,0.00040103,0.17248584,-0.00006972,0.0 0035098,0.00170625,0.00022960,0.00020602,0.00012085,0.00071638,0.00061 892,-0.00042211,-0.00194082,0.00512412,-0.00042297,0.00033812,-0.00212 547,0.00253142,-0.01965988,-0.03419224,0.00696183,-0.09130240,-0.11777 384,-0.00400445,-0.00029395,-0.00036032,-0.00008645,0.00025229,-0.0006 5435,-0.00008264,0.11131432,0.14880155,-0.00233464,0.00212865,0.004277 68,-0.00000458,-0.00003622,0.00024708,-0.00000613,-0.00051140,-0.00117 651,-0.01282238,-0.00475225,0.00302196,-0.00167301,0.00245086,0.003848 12,0.00557662,0.01124444,0.00378627,-0.00004229,-0.00405533,-0.0406260 9,0.00023992,-0.00000594,-0.00028360,0.00048945,0.00000564,-0.00098676 ,0.01050999,-0.00599392,0.02892284,-0.00311989,0.00368565,-0.00279636, -0.04292933,-0.00734411,-0.01820073,-0.00026263,0.00030108,-0.00014043 ,0.00152672,-0.00068123,0.00062914,-0.00221451,-0.00368705,0.00042774, -0.00123550,-0.00021634,-0.00010143,-0.00057860,0.00009857,-0.00014060 ,0.00037639,-0.00039695,0.00022896,0.00009797,-0.00027087,0.00013189,0 .00035510,0.00026616,0.00003586,0.28241165,0.00470073,-0.00192798,0.00 158218,-0.01366096,0.00590518,-0.00843274,0.00022998,0.00010491,-0.000 00520,-0.00139123,0.00030374,-0.00019028,-0.00114430,-0.00055294,-0.00 022514,-0.00067289,0.00052107,-0.00016797,0.00034443,0.00013318,0.0000 1879,-0.00026586,-0.00035271,-0.00000439,0.00016140,-0.00006770,0.0000 8242,-0.00005538,-0.00003416,-0.00006447,-0.08676472,0.22845268,-0.001 12607,0.00108595,-0.00123745,-0.01413722,-0.00424372,-0.00036651,-0.00 007618,0.00010093,-0.00013294,0.00061972,-0.00028425,0.00020697,-0.000 37504,-0.00100413,0.00053126,-0.00023634,-0.00004090,0.00003145,-0.000 21064,-0.00005890,0.00000993,0.00024924,-0.00006484,-0.00006106,0.0000 4180,-0.00009348,-0.00001715,0.00013848,0.00009583,-0.00000931,0.13706 655,-0.00240137,0.16216131,0.00099396,0.00027759,-0.00035670,-0.000460 16,0.00041684,0.00019111,0.00002068,0.00016244,-0.00021635,0.00002710, -0.00032903,0.00031603,0.00001044,0.00018701,0.00011274,-0.00028051,-0 .00000291,-0.00001260,-0.00007456,0.00004987,0.00003971,0.00003892,-0. 00020762,-0.00002269,0.00022641,-0.00007354,0.00004054,0.00016793,0.00 012219,-0.00003072,0.00437670,0.00757163,0.01182866,0.04062777,0.00054 533,0.00052419,-0.00054581,0.00007331,0.00007675,-0.00023529,0.0001364 6,-0.00020161,-0.00006748,-0.00010758,0.00012409,0.00016312,0.00004725 ,0.00013896,0.00001024,0.00005789,0.00019770,-0.00001531,0.00021408,0. 00009328,0.00010594,-0.00005452,-0.00002723,-0.00000188,-0.00001823,0. 00000315,-0.00003422,-0.00005645,-0.00010211,-0.00002980,0.00809227,-0 .01422464,-0.01862211,-0.01133269,0.04069344,-0.00332579,0.00197315,-0 .00309349,0.00097036,-0.00053438,0.00096306,-0.00007748,-0.00041581,-0 .00009743,0.00109459,0.00021400,0.00058406,-0.00021736,0.00012201,0.00 008589,0.00064480,0.00005634,0.00027026,0.00015884,0.00009584,0.000203 15,-0.00000669,0.00018402,-0.00025738,-0.00031461,0.00009697,-0.000229 39,-0.00012952,-0.00023917,-0.00005910,0.01199814,-0.01307888,-0.00002 016,-0.07649933,0.08515772,0.44485181,-0.03433915,-0.01145888,0.002552 97,-0.00008325,0.00081874,0.00059135,0.00010487,-0.00035065,0.00030654 ,-0.00107771,0.00170257,-0.00068562,0.00011832,-0.00054115,-0.00000141 ,0.00083535,-0.00001102,0.00022346,0.00002796,-0.00025221,-0.00032269, 0.00012893,0.00050920,-0.00013186,-0.00053247,0.00018400,-0.00019748,- 0.00040302,-0.00032707,-0.00003023,-0.05816309,0.03902597,-0.01170864, -0.04354292,0.00876081,0.04765768,0.28125892,-0.01317639,0.00431489,-0 .00313949,-0.00038351,-0.00015802,-0.00049911,-0.00057168,0.00017608,0 .00006957,0.00245177,-0.00063041,0.00074650,-0.00104034,-0.00146349,0. 00022277,0.00011011,-0.00061967,0.00015386,-0.00060048,0.00002011,-0.0 0024564,0.00028720,0.00020463,0.00008814,-0.00021734,-0.00001044,-0.00 003372,0.00018766,0.00012795,0.00009117,0.04564435,-0.11995610,-0.0079 1651,0.00696573,-0.03070111,-0.07503964,-0.02204479,0.24546222,0.00313 568,-0.00350763,0.00779637,-0.00222518,0.00019741,-0.00081005,0.000110 69,0.00041446,0.00038353,-0.00211124,0.00024000,-0.00137165,0.00039231 ,0.00000462,-0.00033254,-0.00053626,-0.00002122,-0.00033406,-0.0002084 8,-0.00034503,-0.00029455,-0.00006441,-0.00013141,0.00035082,0.0002378 7,-0.00005850,0.00027108,0.00001442,0.00023518,0.00009358,-0.00841669, -0.01627192,-0.03186442,0.03817912,-0.07638939,-0.42198884,-0.05245321 ,0.05280205,0.49224042,-0.19885940,0.05026591,-0.06321761,-0.01342261, 0.01672863,-0.01060356,-0.00137743,-0.00018253,0.00020674,-0.04754290, -0.00588773,-0.01642170,0.00154406,0.00081968,-0.00191928,-0.00035498, 0.00078665,-0.00042460,-0.00037930,-0.00358036,-0.00051333,-0.00028644 ,-0.00043472,0.00020984,0.00038200,-0.00000841,0.00046784,-0.00028058, 0.00056707,-0.00008697,0.01664755,-0.00498536,0.00537072,0.00117766,-0 .00208134,0.01785318,-0.11163894,-0.03504429,0.00985037,0.42675754,0.0 5404200,-0.07249602,0.02018244,0.02633649,-0.01607817,0.01623640,-0.00 031187,-0.00129021,-0.00023781,-0.01391390,0.00684004,-0.00492498,-0.0 0149679,-0.00195191,0.00228119,0.00068594,0.00083085,-0.00007863,-0.00 178744,-0.00094463,0.00135929,0.00052998,-0.00010175,0.00001836,-0.000 09740,-0.00000059,-0.00033348,-0.00034474,-0.00000400,-0.00023972,-0.0 0855589,-0.02974576,0.00402802,-0.00006949,0.00339359,0.00659080,-0.03 266769,-0.04980690,0.00721348,-0.04683742,0.39335607,-0.06503452,0.019 22387,-0.08803599,-0.01404617,0.01302248,-0.00430736,0.00011186,-0.000 16894,-0.00191235,-0.01337604,-0.00259300,0.00320055,-0.00050255,0.002 35573,0.00442548,-0.00069528,0.00006768,-0.00002473,-0.00075788,0.0009 5386,0.00446966,-0.00002916,-0.00022391,-0.00041507,0.00053549,-0.0003 4239,-0.00064819,0.00020605,-0.00000451,-0.00042622,0.00254006,0.00072 424,0.00482117,0.02669749,0.01138828,-0.01543786,0.00155109,0.00358703 ,-0.04130953,0.04855283,0.00036015,0.38944276,-0.00631364,0.00245318,- 0.02691293,-0.00062776,0.00012386,-0.00038908,-0.00008282,-0.00014158, -0.00041168,-0.00150860,-0.00004784,-0.00020297,-0.00044567,0.00016842 ,0.00069611,-0.00002239,0.00022657,-0.00004163,0.00010855,0.00000438,0 .00067058,0.00000234,0.00003303,-0.00007441,0.00004490,-0.00004538,-0. 00011295,-0.00000043,-0.00005345,-0.00007420,-0.00106195,0.00007814,-0 .00076607,-0.00333596,-0.00146804,0.00070408,-0.00407582,-0.00483597,0 .01952476,-0.03117804,0.00098820,0.00887772,0.04452632,0.00391410,0.00 425375,0.00837544,0.00063998,-0.00039224,0.00010847,-0.00032208,0.0001 4220,-0.00013238,-0.00029221,-0.00028992,0.00020489,-0.00015078,-0.000 19138,-0.00020809,-0.00002292,0.00011868,-0.00006459,0.00023531,-0.000 18516,-0.00010121,-0.00001413,0.00001198,0.00005192,0.00002975,-0.0000 0442,0.00004841,0.00002497,0.00002513,0.00001009,0.00069753,-0.0000337 7,-0.00105533,-0.00246873,-0.00105254,0.00061465,-0.00634273,0.0019583 1,0.01367869,0.00150256,-0.03261753,-0.01232180,-0.00008862,0.03468295 ,-0.01811527,0.00421857,-0.02375190,0.00013761,-0.00009663,0.00001750, -0.00005532,-0.00017251,0.00006606,0.00002975,0.00000891,-0.00036205,- 0.00017910,-0.00000897,0.00024166,0.00014889,0.00000034,0.00001156,-0. 00005390,0.00022334,0.00023197,0.00000677,0.00005397,-0.00000714,-0.00 006326,0.00001196,-0.00005717,-0.00004147,-0.00007200,0.00003137,0.000 80480,-0.00186932,-0.00016999,0.00075751,0.00092121,0.00175516,0.01381 425,0.00934806,-0.01717342,0.00668568,-0.01483169,-0.21036856,-0.00532 136,0.01142101,0.26047340,-0.01282270,0.02803388,-0.00072231,-0.002012 15,0.00054731,-0.00088151,-0.00103790,-0.00036528,0.00001920,-0.002751 35,0.00052040,-0.00058533,0.00008850,0.00012199,-0.00056364,0.00000792 ,0.00004047,0.00000184,0.00029931,-0.00006911,-0.00008042,-0.00007826, 0.00007265,-0.00002435,-0.00004438,0.00001572,0.00003241,-0.00001595,- 0.00004785,0.00003184,-0.00190966,-0.00260630,-0.00026255,-0.00011335, 0.00071671,0.00076081,-0.00066775,-0.01778128,-0.00037734,-0.03812440, 0.02654018,0.00596311,0.00374221,0.00250266,0.00162921,0.05570029,0.01 885327,-0.01665661,0.00339189,0.00008088,0.00012522,-0.00011202,-0.000 16423,0.00044888,-0.00015399,0.00023564,-0.00005695,-0.00018919,0.0001 0423,-0.00004598,0.00016494,-0.00021394,-0.00006073,-0.00002959,-0.000 16878,-0.00011464,0.00022153,0.00001087,-0.00002153,0.00000175,0.00009 299,-0.00003690,0.00000789,0.00001258,0.00008984,-0.00002365,-0.001554 92,-0.00035184,-0.00006805,0.00075959,-0.00055626,-0.00251382,-0.01324 716,-0.02382664,0.00517417,0.03143797,-0.20013089,-0.03668917,0.002466 56,-0.00609617,-0.00926879,-0.03876213,0.24709044,-0.00576626,0.009670 10,0.00431665,-0.00093995,-0.00007625,-0.00019664,-0.00002881,-0.00003 808,0.00046251,-0.00035798,0.00027875,-0.00008217,-0.00019593,0.000121 05,-0.00035940,0.00018150,0.00012942,-0.00000696,0.00012068,-0.0001646 9,-0.00009258,-0.00004572,0.00003089,-0.00000266,-0.00006501,0.0000281 0,0.00002000,-0.00002346,-0.00000246,0.00004204,0.00048948,0.00152440, -0.00012279,-0.00102111,-0.00138351,-0.00144621,0.00228221,0.00758504, 0.00644739,0.00655798,-0.03630161,-0.04080986,0.00371373,-0.02102549,- 0.01061768,-0.00518746,0.03993334,0.04220675,0.00533429,-0.01258335,0. 00460181,-0.13027786,-0.08625930,0.01049820,0.00024298,-0.00007671,0.0 0026459,-0.00079176,0.00092494,-0.00203222,-0.04329117,-0.01727516,-0. 00911104,-0.00048289,0.00222828,-0.00250398,0.00105167,-0.00053101,0.0 0042227,-0.00269808,0.00078179,-0.00055171,-0.00041969,-0.00011244,0.0 0001825,-0.00036203,-0.00017351,0.00020464,-0.16161570,0.01960491,-0.0 9674264,-0.00090322,-0.00219474,-0.00335240,-0.02440345,0.04009605,0.0 0136892,-0.00414381,-0.00293891,-0.00066237,0.00029271,0.00014156,-0.0 0015120,-0.00008328,0.00011937,0.00025866,0.45364347,-0.01936649,-0.03 616716,0.00810413,-0.08035345,-0.14597640,0.00778694,-0.00029841,-0.00 032270,-0.00014811,0.00078040,-0.00100061,0.00253863,-0.01262188,0.003 52887,-0.00343487,0.00136450,0.00106335,0.00154808,-0.00019364,-0.0003 5045,0.00008259,0.00069350,0.00010836,-0.00032256,0.00011365,0.0001380 9,-0.00009513,0.00012219,-0.00001894,-0.00024373,0.02477950,-0.0519522 3,0.01521561,-0.00074730,0.00068407,-0.00325208,0.03286911,-0.02335429 ,0.01379040,-0.00318838,-0.00009429,0.00112771,0.00013901,-0.00024527, -0.00002746,0.00050465,0.00029957,-0.00034829,0.02028459,0.44853623,0. 00777969,0.00929377,0.00380076,0.00857579,0.00427642,-0.05948563,0.000 34535,-0.00008719,-0.00023932,-0.00270461,0.00249968,0.00398883,-0.009 90625,-0.00440439,0.00350816,-0.00234268,0.00182213,0.00350887,0.00050 730,0.00018268,0.00011757,-0.00071400,-0.00025076,-0.00146844,-0.00008 717,-0.00015809,-0.00024470,0.00002405,-0.00040834,-0.00073057,-0.1015 6740,0.01670557,-0.10916553,-0.00022693,-0.00052638,-0.00561673,0.0011 3435,0.01113481,0.00929603,-0.00372033,-0.00081440,-0.00243206,0.00020 644,0.00025511,-0.00039983,0.00036845,0.00020769,0.00019210,0.02494737 ,-0.00033164,0.40196799,-0.00159637,-0.00058229,-0.00046056,0.00301202 ,-0.01769602,-0.00526030,-0.00006665,-0.00003024,-0.00004580,-0.000119 83,-0.00020306,0.00067751,-0.00132231,-0.00126761,-0.00028237,0.000060 79,0.00028743,0.00007443,0.00001042,-0.00014699,0.00005779,-0.00041086 ,-0.00021026,-0.00038585,0.00002331,-0.00002903,-0.00002331,0.00005433 ,0.00001735,-0.00005327,-0.02445031,0.03019107,-0.00092699,0.00062344, -0.00067969,0.00148102,-0.00431043,0.00148375,-0.00337977,0.00110121,- 0.00031194,-0.00000470,-0.00009700,-0.00002055,-0.00001145,-0.00014223 ,-0.00004277,0.00001552,-0.04487547,0.04275731,0.02208226,0.07205940,- 0.00091603,-0.00029604,-0.00030477,-0.00749025,-0.03267985,-0.00995640 ,-0.00001937,-0.00006024,-0.00000776,-0.00034134,-0.00015382,0.0004931 3,-0.00057630,-0.00068767,-0.00036870,0.00002788,0.00026134,0.00041448 ,0.00029121,-0.00003741,0.00009660,-0.00024863,0.00022260,-0.00031389, -0.00003896,0.00005096,-0.00004495,-0.00005300,-0.00008969,-0.00007068 ,0.02190103,-0.01673278,0.00288513,-0.00032820,0.00031831,0.00032588,0 .00191465,-0.00082430,0.00020438,-0.00009411,0.00055237,-0.00032549,-0 .00000231,-0.00004546,0.00006734,0.00002339,-0.00005924,0.00001453,0.0 4381539,-0.15798099,-0.06225870,-0.06003087,0.20713587,0.00018145,0.00 005487,-0.00008283,-0.00164479,-0.00320946,0.00344842,-0.00000422,0.00 000217,0.00002886,0.00021095,0.00012791,-0.00005695,-0.00056519,-0.000 22004,-0.00009589,0.00011922,-0.00019745,-0.00012416,-0.00011858,0.000 07699,-0.00006408,-0.00044208,-0.00005079,0.00004747,-0.00002468,0.000 03233,0.00001528,-0.00000571,0.00001098,0.00002525,-0.00751046,0.01273 950,0.00609178,0.00041787,-0.00027231,0.00128817,-0.00369630,0.0004961 0,-0.00232542,0.00103729,-0.00029723,-0.00018181,-0.00011893,0.0000694 4,0.00013659,-0.00010936,-0.00008428,0.00003168,0.02408696,-0.06647743 ,-0.06442970,-0.02114085,0.07394408,0.07030930,-0.00067855,-0.00002397 ,0.00003813,-0.01164449,-0.01402875,0.01871514,-0.00003440,-0.00002304 ,0.00002331,-0.00017487,-0.00042434,-0.00068132,-0.00158334,-0.0006739 7,-0.00000748,0.00037518,0.00037199,-0.00030439,0.00018479,-0.00033071 ,0.00017500,-0.00046873,-0.00003511,0.00011724,-0.00001522,0.00002522, 0.00002861,-0.00000585,0.00004523,0.00007015,-0.00824976,0.00963762,-0 .02874669,0.00042019,-0.00065126,0.00059855,0.00076124,-0.00152974,-0. 00304011,-0.00002121,0.00021173,0.00007296,0.00003307,0.00003377,-0.00 002186,-0.00003490,-0.00002023,0.00001203,-0.04621764,-0.00763960,0.05 529831,0.00044701,0.00216642,0.00932756,0.06690727,-0.00131927,-0.0002 7410,-0.00029134,-0.01696376,-0.00956189,0.01931551,-0.00005715,-0.000 00155,0.00004954,0.00023025,-0.00046543,-0.00047690,-0.00025535,-0.000 50153,0.00033699,0.00009320,-0.00015925,-0.00056253,0.00009433,0.00001 487,0.00000314,-0.00001127,0.00021537,0.00017515,-0.00003137,0.0000078 3,0.00003148,-0.00005067,0.00001135,0.00009593,0.00400650,0.00050928,0 .01244288,-0.00095355,0.00061667,-0.00035365,0.00145840,-0.00090888,0. 00276719,0.00021591,0.00028771,-0.00014281,0.00000171,-0.00003877,0.00 007265,-0.00000841,-0.00003930,0.00002503,-0.00585264,-0.03689530,0.02 286026,0.00651450,0.00110587,-0.01674554,0.01288837,0.04607800,-0.0003 0183,-0.00029258,-0.00002687,0.01256402,0.01021685,-0.00583672,-0.0000 3125,0.00003225,-0.00000192,0.00007233,-0.00006442,-0.00005274,-0.0003 3572,-0.00007157,-0.00022282,0.00004494,0.00022784,0.00006293,-0.00013 772,-0.00020049,0.00002807,0.00008007,-0.00013050,0.00016824,0.0000339 1,-0.00003344,0.00005547,0.00008653,0.00007675,0.00000200,-0.01547835, 0.00933684,-0.03068803,-0.00019422,0.00037767,-0.00175657,-0.00088614, 0.00054572,0.00092987,0.00011561,-0.00021087,-0.00005059,0.00003355,0. 00007093,-0.00005742,-0.00001269,0.00002915,0.00001745,0.04843558,0.02 448730,-0.18216974,0.00758624,-0.00479449,-0.01406183,-0.05167470,-0.0 3960285,0.23366091||0.00000047,-0.00004445,0.00001887,-0.00001858,0.00 001740,0.00001020,-0.00000334,-0.00000177,-0.00000140,0.00003352,0.000 01495,-0.00000209,0.00003491,0.00001709,0.00000259,-0.00002100,-0.0000 3144,0.00000386,-0.00002014,0.00002247,-0.00001265,-0.00000640,-0.0000 0009,0.00000071,0.00000321,0.00000400,0.00000010,0.00000292,-0.0000045 8,0.00000103,0.00000134,0.00000386,0.00000818,0.00000897,0.00000253,0. 00000046,-0.00002485,-0.00003214,-0.00000343,0.00002025,0.00001500,-0. 00001198,-0.00000460,0.00000112,0.00000368,0.00000064,0.00001118,0.000 00255,-0.00000691,-0.00000585,-0.00002970,-0.00000162,0.00000749,-0.00 000269,0.00000119,0.00000324,0.00001172|||@ THERE'S A SUCKER BORN EVERY MINUTE -- PHINEAS TAYLOR (P.T.) BARNUM Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 20:10:37 2017.