Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7980. 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 14-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ Endo product ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.81794 -1.07075 0.065 C 1.58631 -1.39151 0.63641 C 0.53586 -0.45918 0.62357 C 0.7285 0.80044 0.02493 C 1.96894 1.1093 -0.55391 C 3.01071 0.18116 -0.53057 H -0.96164 -0.27051 2.15658 H 3.62872 -1.79781 0.07706 H 1.43683 -2.37052 1.08792 C -0.78849 -0.80211 1.20228 C -0.35728 1.83622 0.00153 H 2.12078 2.07789 -1.0292 H 3.97008 0.42787 -0.98149 H -0.28681 2.49398 -0.89063 S -2.08518 -0.2905 0.00735 O -1.70091 1.33593 -0.04328 O -1.80768 -0.97991 -1.24788 H -0.32936 2.45958 0.92112 H -0.88962 -1.87901 1.42324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3951 estimate D2E/DX2 ! ! R2 R(1,6) 1.3997 estimate D2E/DX2 ! ! R3 R(1,8) 1.0891 estimate D2E/DX2 ! ! R4 R(2,3) 1.4046 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4079 estimate D2E/DX2 ! ! R7 R(3,10) 1.4854 estimate D2E/DX2 ! ! R8 R(4,5) 1.4033 estimate D2E/DX2 ! ! R9 R(4,11) 1.5008 estimate D2E/DX2 ! ! R10 R(5,6) 1.3954 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,15) 1.836 estimate D2E/DX2 ! ! R15 R(10,19) 1.104 estimate D2E/DX2 ! ! R16 R(11,14) 1.1107 estimate D2E/DX2 ! ! R17 R(11,16) 1.4344 estimate D2E/DX2 ! ! R18 R(11,18) 1.1113 estimate D2E/DX2 ! ! R19 R(15,16) 1.672 estimate D2E/DX2 ! ! R20 R(15,17) 1.4587 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0997 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.9469 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.9524 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2571 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.865 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.8766 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.6982 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.6629 estimate D2E/DX2 ! ! A9 A(4,3,10) 119.6176 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5561 estimate D2E/DX2 ! ! A11 A(3,4,11) 121.6766 estimate D2E/DX2 ! ! A12 A(5,4,11) 118.7635 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4396 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9203 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.6395 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.947 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0278 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0237 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.3934 estimate D2E/DX2 ! ! A20 A(3,10,15) 108.1669 estimate D2E/DX2 ! ! A21 A(3,10,19) 112.635 estimate D2E/DX2 ! ! A22 A(7,10,15) 108.4849 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.3686 estimate D2E/DX2 ! ! A24 A(15,10,19) 109.7173 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.0467 estimate D2E/DX2 ! ! A26 A(4,11,16) 115.9416 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.8581 estimate D2E/DX2 ! ! A28 A(14,11,16) 103.9388 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3238 estimate D2E/DX2 ! ! A30 A(16,11,18) 104.1825 estimate D2E/DX2 ! ! A31 A(10,15,16) 97.38 estimate D2E/DX2 ! ! A32 A(10,15,17) 107.0967 estimate D2E/DX2 ! ! A33 A(16,15,17) 112.9518 estimate D2E/DX2 ! ! A34 A(11,16,15) 123.6146 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.3192 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.2667 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.9493 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.3634 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0612 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.6193 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.5689 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0108 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.3126 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.6267 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.2733 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.9592 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0715 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -179.2091 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.2603 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.4591 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 107.6025 estimate D2E/DX2 ! ! D18 D(2,3,10,15) -133.2582 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -11.8225 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -74.0821 estimate D2E/DX2 ! ! D21 D(4,3,10,15) 45.0573 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 166.4929 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.4522 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.277 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.8494 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.4215 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -149.9808 estimate D2E/DX2 ! ! D28 D(3,4,11,16) -30.9016 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 87.5834 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 30.7331 estimate D2E/DX2 ! ! D31 D(5,4,11,16) 149.8123 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -91.7026 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.4486 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9933 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.2813 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.2768 estimate D2E/DX2 ! ! D37 D(3,10,15,16) -59.2816 estimate D2E/DX2 ! ! D38 D(3,10,15,17) 57.5412 estimate D2E/DX2 ! ! D39 D(7,10,15,16) 61.6818 estimate D2E/DX2 ! ! D40 D(7,10,15,17) 178.5045 estimate D2E/DX2 ! ! D41 D(19,10,15,16) 177.4966 estimate D2E/DX2 ! ! D42 D(19,10,15,17) -65.6807 estimate D2E/DX2 ! ! D43 D(4,11,16,15) 3.1534 estimate D2E/DX2 ! ! D44 D(14,11,16,15) 126.577 estimate D2E/DX2 ! ! D45 D(18,11,16,15) -118.9424 estimate D2E/DX2 ! ! D46 D(10,15,16,11) 37.4349 estimate D2E/DX2 ! ! D47 D(17,15,16,11) -74.6994 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.817941 -1.070749 0.065004 2 6 0 1.586311 -1.391512 0.636414 3 6 0 0.535859 -0.459182 0.623574 4 6 0 0.728501 0.800440 0.024932 5 6 0 1.968943 1.109302 -0.553912 6 6 0 3.010707 0.181164 -0.530570 7 1 0 -0.961635 -0.270511 2.156578 8 1 0 3.628720 -1.797811 0.077055 9 1 0 1.436832 -2.370519 1.087921 10 6 0 -0.788487 -0.802108 1.202278 11 6 0 -0.357278 1.836220 0.001525 12 1 0 2.120777 2.077889 -1.029204 13 1 0 3.970075 0.427872 -0.981486 14 1 0 -0.286814 2.493978 -0.890632 15 16 0 -2.085177 -0.290498 0.007346 16 8 0 -1.700907 1.335927 -0.043283 17 8 0 -1.807678 -0.979905 -1.247880 18 1 0 -0.329364 2.459582 0.921115 19 1 0 -0.889622 -1.879005 1.423241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395102 0.000000 3 C 2.427738 1.404583 0.000000 4 C 2.805123 2.431954 1.407882 0.000000 5 C 2.420016 2.795953 2.429063 1.403265 0.000000 6 C 1.399698 2.421583 2.804811 2.429105 1.395442 7 H 4.393206 3.171683 2.151322 2.923595 4.223615 8 H 1.089095 2.156246 3.414147 3.894213 3.406506 9 H 2.154814 1.088420 2.163465 3.418576 3.884316 10 C 3.791027 2.511427 1.485392 2.501111 3.786966 11 C 4.305405 3.820848 2.540376 1.500768 2.499645 12 H 3.405474 3.885445 3.417656 2.163680 1.089549 13 H 2.160652 3.407358 3.893189 3.414599 2.156779 14 H 4.822865 4.575751 3.419176 2.176509 2.668173 15 S 4.965147 3.884299 2.697781 3.017820 4.325545 16 O 5.120918 4.325126 2.944527 2.488659 3.712129 17 O 4.809186 3.903735 3.043954 3.349908 4.371412 18 H 4.806422 4.310660 3.058811 2.162169 3.046502 19 H 4.030398 2.643292 2.165031 3.428267 4.583722 6 7 8 9 10 6 C 0.000000 7 H 4.817082 0.000000 8 H 2.160438 5.265778 0.000000 9 H 3.407005 3.362247 2.480770 0.000000 10 C 4.289926 1.106013 4.665755 2.724892 0.000000 11 C 3.790206 3.073730 5.394448 4.700611 2.930618 12 H 2.153643 5.016518 4.303342 4.973764 4.662372 13 H 1.088383 5.887015 2.488111 4.304737 5.378251 14 H 4.043810 4.169325 5.889591 5.527111 3.936513 15 S 5.145858 2.425272 5.909778 4.230683 1.836032 16 O 4.875473 2.822509 6.183827 4.986258 2.637257 17 O 5.007939 3.579017 5.654984 4.232803 2.659631 18 H 4.295888 3.062604 5.874033 5.145595 3.305823 19 H 4.824338 1.769243 4.715318 2.401336 1.103975 11 12 13 14 15 11 C 0.000000 12 H 2.694729 0.000000 13 H 4.655721 2.478858 0.000000 14 H 1.110655 2.447208 4.732669 0.000000 15 S 2.740182 4.936977 6.177372 3.434207 0.000000 16 O 1.434448 4.015945 5.819349 2.014632 1.671970 17 O 3.405177 4.983039 5.952750 3.809005 1.458725 18 H 1.111308 3.154778 5.121807 1.812573 3.388332 19 H 4.013423 5.543825 5.892457 4.984011 2.440792 16 17 18 19 16 O 0.000000 17 O 2.612572 0.000000 18 H 2.018364 4.326664 0.000000 19 H 3.625557 2.964135 4.403335 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 -2.823554 -0.914078 0.155644 2 6 0 -1.609106 -1.421621 -0.306772 3 6 0 -0.509675 -0.567380 -0.492181 4 6 0 -0.635834 0.804665 -0.202857 5 6 0 -1.859753 1.302818 0.269391 6 6 0 -2.950245 0.449775 0.443755 7 1 0 1.001315 -0.815712 -2.003283 8 1 0 -3.672534 -1.581150 0.298383 9 1 0 -1.511348 -2.484814 -0.518245 10 6 0 0.796175 -1.102958 -0.955107 11 6 0 0.504447 1.760021 -0.401243 12 1 0 -1.960513 2.361499 0.506369 13 1 0 -3.896420 0.843407 0.810339 14 1 0 0.466585 2.608686 0.314222 15 16 0 2.114436 -0.397450 0.110473 16 8 0 1.818787 1.214455 -0.220949 17 8 0 1.795464 -0.763146 1.486119 18 1 0 0.513675 2.154886 -1.439993 19 1 0 0.839528 -2.205538 -0.920494 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9722111 0.7881184 0.6593456 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.335743176474 -1.727356284619 0.294124239139 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.040770202077 -2.686473443228 -0.579715124516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -0.963145237476 -1.072192862252 -0.930087084798 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.201552804827 1.520595672820 -0.383344943002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.514423654858 2.461969449583 0.509075930900 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.575154333917 0.849951942906 0.838576280744 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.892210258095 -1.541473219310 -3.785656091975 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -6.940083261653 -2.987939648350 0.563862623903 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.856032952243 -4.695617127824 -0.979342039760 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 C10 Shell 10 SP 6 bf 28 - 31 1.504553555336 -2.084288714624 -1.804891334872 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 C11 Shell 11 SP 6 bf 32 - 35 0.953265996776 3.325958482492 -0.758238520766 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.704833376827 4.462586720066 0.956899391089 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.363166524144 1.593807820505 1.531318847709 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 0.881717059021 4.929702767693 0.593793090964 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 S15 Shell 15 SPD 6 bf 39 - 47 3.995704070088 -0.751071116983 0.208762872878 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 O16 Shell 16 SP 6 bf 48 - 51 3.437009846225 2.294987255628 -0.417533726377 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 O17 Shell 17 SP 6 bf 52 - 55 3.392935054488 -1.442136809679 2.808358086385 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 H18 Shell 18 S 6 bf 56 - 56 0.970705909804 4.072144409040 -2.721191876192 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 1.586477705926 -4.167862876143 -1.739481448820 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 344.5155343142 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) = -0.772098097890E-01 A.U. after 22 cycles NFock= 21 Conv=0.49D-08 -V/T= 0.9978 ********************************************************************** 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 -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 Alpha occ. eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 Alpha occ. eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 Alpha occ. eigenvalues -- -0.54735 -0.52822 -0.52637 -0.51490 -0.49034 Alpha occ. eigenvalues -- -0.47701 -0.46811 -0.44766 -0.43997 -0.40669 Alpha occ. eigenvalues -- -0.39822 -0.35930 -0.35156 -0.32350 Alpha virt. eigenvalues -- 0.00064 0.00461 0.01189 0.03005 0.05317 Alpha virt. eigenvalues -- 0.09012 0.11516 0.12388 0.13862 0.16081 Alpha virt. eigenvalues -- 0.16983 0.17444 0.17879 0.18104 0.18814 Alpha virt. eigenvalues -- 0.19308 0.20037 0.20229 0.20957 0.21105 Alpha virt. eigenvalues -- 0.21652 0.22071 0.22261 0.22379 0.22715 Alpha virt. eigenvalues -- 0.23755 0.24177 0.27440 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16061 -1.10338 -1.06661 -0.99938 -0.98192 1 1 C 1S 0.03877 0.31541 -0.19844 -0.10285 0.37639 2 1PX 0.02193 0.09702 -0.04157 0.05714 0.03210 3 1PY 0.00956 0.07478 -0.03666 -0.10402 0.00182 4 1PZ -0.00437 -0.01678 0.00614 -0.03641 -0.00977 5 2 C 1S 0.07678 0.32296 -0.16509 0.21089 0.25492 6 1PX 0.03218 -0.00438 0.03382 0.14500 -0.12132 7 1PY 0.03037 0.12374 -0.04251 0.00396 0.00506 8 1PZ -0.00084 0.02149 -0.01826 -0.04449 0.03820 9 3 C 1S 0.19455 0.34957 -0.04123 0.38888 -0.09630 10 1PX 0.05638 -0.10115 0.08500 0.08819 -0.08686 11 1PY 0.01967 0.05662 0.05000 -0.11838 -0.14879 12 1PZ 0.00797 0.03380 -0.01972 -0.05004 0.00394 13 4 C 1S 0.15488 0.37769 0.06919 -0.05813 -0.39549 14 1PX 0.04274 -0.07705 0.13679 0.08758 -0.02964 15 1PY -0.03901 -0.05921 0.06418 -0.17610 -0.08994 16 1PZ -0.00761 0.00820 -0.02402 -0.06264 0.00664 17 5 C 1S 0.05696 0.34205 -0.09837 -0.30890 -0.19506 18 1PX 0.02429 0.02681 0.05761 0.04197 -0.16315 19 1PY -0.02305 -0.11715 0.05818 0.02389 -0.04633 20 1PZ -0.00957 -0.03180 -0.00511 -0.00846 0.04526 21 6 C 1S 0.03572 0.31783 -0.18343 -0.29502 0.18308 22 1PX 0.02043 0.11109 -0.03772 -0.04992 -0.04415 23 1PY -0.00580 -0.04055 0.03609 -0.03475 -0.14212 24 1PZ -0.00691 -0.04201 0.01859 0.00899 -0.01203 25 7 H 1S 0.08258 0.03725 0.02932 0.18718 -0.02679 26 8 H 1S 0.00834 0.08982 -0.06506 -0.03928 0.15808 27 9 H 1S 0.02611 0.09302 -0.05303 0.10823 0.10439 28 10 C 1S 0.23712 0.08122 0.03026 0.44594 -0.06259 29 1PX 0.02372 -0.08406 0.00718 -0.09484 0.03074 30 1PY 0.05886 0.02475 0.04056 0.01500 -0.02363 31 1PZ 0.07844 -0.00228 -0.01662 0.01392 -0.00405 32 11 C 1S 0.13840 0.17020 0.36040 -0.16174 -0.27352 33 1PX 0.03385 -0.04595 0.14919 -0.02098 0.20560 34 1PY -0.07554 -0.04639 -0.08138 -0.02183 -0.00200 35 1PZ 0.01618 0.00654 0.01606 -0.02695 0.00379 36 12 H 1S 0.01624 0.10328 -0.01905 -0.13360 -0.10107 37 13 H 1S 0.00740 0.09045 -0.05952 -0.11853 0.07474 38 14 H 1S 0.04194 0.06476 0.13037 -0.08937 -0.12502 39 15 S 1S 0.57344 -0.16792 -0.05313 0.02663 0.08316 40 1PX -0.18066 0.00704 -0.02525 -0.06854 0.01274 41 1PY 0.00914 0.03224 0.17726 -0.05010 0.14030 42 1PZ 0.17275 -0.12588 -0.18241 -0.16483 -0.05021 43 1D 0 0.04643 -0.02785 -0.04173 -0.02205 -0.01826 44 1D+1 -0.00802 0.01164 0.01764 0.02247 0.00242 45 1D-1 -0.03033 0.01486 0.01049 0.01858 -0.00607 46 1D+2 -0.01173 0.00534 -0.01146 0.00944 -0.02365 47 1D-2 0.00446 -0.00418 -0.01566 0.00950 -0.00717 48 16 O 1S 0.28676 0.04785 0.62556 -0.17014 0.43314 49 1PX -0.06856 -0.05932 -0.19121 0.05577 0.05896 50 1PY -0.12482 0.03423 -0.00034 -0.04995 -0.09652 51 1PZ 0.03424 -0.02233 -0.02791 -0.01733 0.01978 52 17 O 1S 0.47866 -0.25609 -0.33201 -0.23453 -0.09922 53 1PX 0.03297 -0.02936 -0.03626 -0.03361 -0.00040 54 1PY 0.07707 -0.02914 -0.00911 -0.03136 0.01707 55 1PZ -0.26292 0.10948 0.11420 0.04295 0.01594 56 18 H 1S 0.04503 0.06657 0.13794 -0.06165 -0.12116 57 19 H 1S 0.08333 0.02788 -0.00768 0.19465 -0.01527 6 7 8 9 10 O O O O O Eigenvalues -- -0.92023 -0.86486 -0.80821 -0.78448 -0.70460 1 1 C 1S 0.16988 0.27186 0.26244 -0.05538 0.20892 2 1PX 0.10192 -0.13742 -0.02771 0.15720 -0.07410 3 1PY -0.15998 0.06582 -0.10314 -0.21822 -0.12488 4 1PZ -0.06098 0.05358 -0.00963 -0.08694 -0.00473 5 2 C 1S 0.34553 -0.12294 -0.03919 0.32050 -0.14930 6 1PX -0.05208 -0.13262 -0.23155 -0.06165 -0.21540 7 1PY -0.00055 -0.06397 0.00270 -0.18307 -0.01256 8 1PZ 0.01350 0.02906 0.07554 -0.01229 0.05113 9 3 C 1S 0.07492 -0.19302 -0.16124 -0.25307 -0.12624 10 1PX -0.15117 0.19073 -0.00129 -0.08270 0.11634 11 1PY -0.03962 -0.07808 0.20595 -0.26100 0.12341 12 1PZ 0.03224 -0.07520 0.05509 -0.01389 -0.05462 13 4 C 1S 0.02667 -0.18254 0.23768 -0.13993 0.16361 14 1PX 0.12861 0.17101 0.06495 -0.14601 -0.15112 15 1PY 0.00843 0.14588 0.07419 0.30331 0.05243 16 1PZ -0.04355 -0.03744 -0.00941 0.10262 0.05276 17 5 C 1S -0.30933 -0.13754 -0.13245 0.31341 0.11182 18 1PX 0.11910 -0.12387 0.21331 0.04142 0.23509 19 1PY 0.02667 0.02523 -0.00369 0.18038 0.01845 20 1PZ -0.03192 0.04040 -0.06720 0.02103 -0.07042 21 6 C 1S -0.28325 0.24962 -0.17784 -0.18810 -0.20468 22 1PX -0.04487 -0.12302 -0.02665 0.12726 0.08331 23 1PY -0.14700 -0.12006 -0.20095 0.17255 -0.14029 24 1PZ -0.01336 0.01472 -0.02879 -0.00641 -0.05253 25 7 H 1S -0.13011 0.17204 -0.05209 0.05156 0.21435 26 8 H 1S 0.08224 0.16478 0.16597 -0.02451 0.17947 27 9 H 1S 0.15215 -0.02692 -0.04101 0.24965 -0.07714 28 10 C 1S -0.26093 0.32740 -0.12666 0.09282 0.24587 29 1PX -0.08942 0.08034 0.17925 0.12725 0.02550 30 1PY -0.02482 -0.04389 0.10274 -0.13032 -0.09308 31 1PZ 0.00392 -0.04207 0.05284 -0.02629 -0.19545 32 11 C 1S 0.29787 0.32568 0.02522 0.07282 -0.19852 33 1PX 0.03507 0.01377 -0.24015 -0.03423 0.01501 34 1PY 0.03576 0.08802 -0.06861 0.12857 -0.10317 35 1PZ -0.00678 -0.03945 0.00176 0.02830 0.04927 36 12 H 1S -0.13455 -0.03365 -0.08263 0.24653 0.03864 37 13 H 1S -0.13804 0.15175 -0.11407 -0.11382 -0.18172 38 14 H 1S 0.13758 0.16294 -0.01144 0.10595 -0.12049 39 15 S 1S -0.22251 0.00795 0.35016 0.15171 -0.29712 40 1PX 0.05613 -0.07152 -0.02060 0.00509 -0.00106 41 1PY -0.06069 -0.17856 0.09492 -0.02703 -0.02839 42 1PZ 0.18552 -0.07072 -0.11451 -0.05800 -0.01112 43 1D 0 0.02962 0.01204 -0.02341 -0.00319 0.00671 44 1D+1 -0.02318 0.01483 0.01149 0.00597 0.00561 45 1D-1 -0.01074 0.01951 0.00230 0.00735 0.00313 46 1D+2 0.01404 0.02817 -0.01680 -0.00666 -0.00350 47 1D-2 -0.00425 0.01285 -0.00615 0.00658 0.00745 48 16 O 1S -0.03996 -0.24067 -0.19234 -0.00983 0.20685 49 1PX -0.14976 -0.16745 0.10768 0.03659 0.05969 50 1PY 0.20095 0.15142 -0.28471 -0.01871 0.09287 51 1PZ -0.02203 -0.06612 0.04778 0.01342 -0.01952 52 17 O 1S 0.29131 -0.02803 -0.32225 -0.11926 0.30773 53 1PX 0.02086 -0.01790 0.00583 0.01219 -0.03202 54 1PY 0.00053 -0.04206 0.04359 -0.00285 -0.06211 55 1PZ -0.00102 -0.01521 -0.08313 -0.04579 0.17363 56 18 H 1S 0.13885 0.18011 -0.00252 0.04493 -0.14352 57 19 H 1S -0.10165 0.17166 -0.11244 0.12374 0.16662 11 12 13 14 15 O O O O O Eigenvalues -- -0.64915 -0.61400 -0.60551 -0.57989 -0.56727 1 1 C 1S -0.01634 -0.04388 0.06576 -0.14787 0.07917 2 1PX 0.22502 0.03869 -0.20318 0.18040 0.23945 3 1PY 0.13189 0.28164 0.05828 0.11922 0.02068 4 1PZ -0.03986 0.01507 0.11115 -0.00572 -0.06159 5 2 C 1S -0.05144 -0.00936 -0.09749 0.13772 -0.03229 6 1PX -0.07158 0.15486 0.18489 -0.02256 -0.17060 7 1PY 0.23883 0.15515 0.04430 -0.19476 0.21828 8 1PZ 0.07873 -0.06574 0.01976 0.01285 0.09277 9 3 C 1S -0.07895 -0.03193 0.09513 -0.20775 0.04348 10 1PX -0.16264 -0.18178 0.04133 -0.06415 0.13269 11 1PY 0.08484 -0.15910 -0.16555 0.03852 -0.02840 12 1PZ 0.10258 -0.07624 0.10422 0.10118 -0.04466 13 4 C 1S -0.06495 -0.00210 0.01740 0.16367 -0.19077 14 1PX -0.20312 -0.11457 -0.07730 0.15207 0.15259 15 1PY -0.14761 0.17603 0.05832 0.09800 -0.03125 16 1PZ 0.05713 -0.03217 0.22032 0.10878 0.04612 17 5 C 1S 0.00093 -0.12167 0.00740 -0.13424 0.03493 18 1PX 0.01966 0.13018 0.21932 0.02445 -0.20412 19 1PY -0.24667 -0.14398 0.06649 -0.25649 0.05546 20 1PZ -0.04391 -0.11201 0.03040 0.01171 0.12426 21 6 C 1S -0.07063 0.06365 -0.04054 0.15697 -0.04733 22 1PX 0.28189 -0.00398 -0.09846 -0.02959 0.26679 23 1PY -0.09112 -0.20538 -0.17925 0.03640 0.00389 24 1PZ -0.09963 -0.06054 0.04071 0.05132 -0.05668 25 7 H 1S 0.01103 0.12632 -0.18953 0.04478 0.10868 26 8 H 1S -0.17747 -0.15617 0.12536 -0.22500 -0.10384 27 9 H 1S -0.18724 -0.08277 -0.06591 0.20292 -0.19403 28 10 C 1S 0.02796 0.04666 0.00634 0.02165 0.05162 29 1PX 0.25742 -0.01511 -0.13110 0.19404 -0.12622 30 1PY -0.07229 -0.18371 -0.18434 -0.16193 0.24067 31 1PZ 0.03624 -0.21971 0.22669 -0.06383 -0.09516 32 11 C 1S -0.00887 0.10822 -0.03850 0.00490 0.06933 33 1PX 0.26721 -0.22733 0.04016 -0.07657 -0.02016 34 1PY 0.09815 0.26277 0.11243 -0.28910 0.10217 35 1PZ -0.03273 -0.06242 0.41943 0.29199 0.28506 36 12 H 1S -0.16146 -0.17346 0.04363 -0.24545 0.09356 37 13 H 1S -0.23488 -0.02916 0.00255 0.12006 -0.19931 38 14 H 1S 0.01749 0.16299 0.21587 -0.02923 0.21922 39 15 S 1S 0.14037 0.01169 0.02139 -0.07919 -0.06589 40 1PX -0.03524 0.17936 -0.01283 -0.08764 -0.08641 41 1PY -0.26572 0.19151 -0.06907 0.01367 0.22387 42 1PZ -0.05217 0.02043 0.13568 -0.03921 0.02107 43 1D 0 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0.85009 38 14 H 1S 0.00000 0.00000 0.85356 39 15 S 1S 0.00000 0.00000 0.00000 1.83437 40 1PX 0.00000 0.00000 0.00000 0.00000 1.07473 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PY 0.73858 42 1PZ 0.00000 0.76693 43 1D 0 0.00000 0.00000 0.09151 44 1D+1 0.00000 0.00000 0.00000 0.09340 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10803 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.05194 47 1D-2 0.00000 0.01775 48 16 O 1S 0.00000 0.00000 1.86245 49 1PX 0.00000 0.00000 0.00000 1.38010 50 1PY 0.00000 0.00000 0.00000 0.00000 1.46556 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.87776 52 17 O 1S 0.00000 1.88394 53 1PX 0.00000 0.00000 1.77188 54 1PY 0.00000 0.00000 0.00000 1.65149 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.36785 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 0.86073 57 19 H 1S 0.00000 0.81078 Gross orbital populations: 1 1 1 C 1S 1.10528 2 1PX 1.02438 3 1PY 1.00491 4 1PZ 0.97660 5 2 C 1S 1.10822 6 1PX 0.98560 7 1PY 1.06835 8 1PZ 1.03208 9 3 C 1S 1.07874 10 1PX 0.92137 11 1PY 0.94389 12 1PZ 0.95550 13 4 C 1S 1.10108 14 1PX 0.98442 15 1PY 0.98573 16 1PZ 1.04007 17 5 C 1S 1.10515 18 1PX 0.97072 19 1PY 1.06045 20 1PZ 0.98890 21 6 C 1S 1.10479 22 1PX 1.04667 23 1PY 0.99013 24 1PZ 1.02285 25 7 H 1S 0.80711 26 8 H 1S 0.85443 27 9 H 1S 0.84621 28 10 C 1S 1.13317 29 1PX 1.11516 30 1PY 1.18799 31 1PZ 1.17275 32 11 C 1S 1.09685 33 1PX 0.80117 34 1PY 0.99353 35 1PZ 1.11943 36 12 H 1S 0.85288 37 13 H 1S 0.85009 38 14 H 1S 0.85356 39 15 S 1S 1.83437 40 1PX 1.07473 41 1PY 0.73858 42 1PZ 0.76693 43 1D 0 0.09151 44 1D+1 0.09340 45 1D-1 0.10803 46 1D+2 0.05194 47 1D-2 0.01775 48 16 O 1S 1.86245 49 1PX 1.38010 50 1PY 1.46556 51 1PZ 1.87776 52 17 O 1S 1.88394 53 1PX 1.77188 54 1PY 1.65149 55 1PZ 1.36785 56 18 H 1S 0.86073 57 19 H 1S 0.81078 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.194254 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.899499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.111306 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125223 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.164435 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807112 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846207 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.609074 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.010972 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852885 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850092 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853558 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.777245 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.585867 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.675165 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860733 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.810780 Mulliken charges: 1 1 C -0.111163 2 C -0.194254 3 C 0.100501 4 C -0.111306 5 C -0.125223 6 C -0.164435 7 H 0.192888 8 H 0.145570 9 H 0.153793 10 C -0.609074 11 C -0.010972 12 H 0.147115 13 H 0.149908 14 H 0.146442 15 S 1.222755 16 O -0.585867 17 O -0.675165 18 H 0.139267 19 H 0.189220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034407 2 C -0.040461 3 C 0.100501 4 C -0.111306 5 C 0.021892 6 C -0.014527 10 C -0.226966 11 C 0.274737 15 S 1.222755 16 O -0.585867 17 O -0.675165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6188 Y= 0.1590 Z= -3.7733 Tot= 3.8270 N-N= 3.445155343142D+02 E-N=-6.173530940839D+02 KE=-3.445375838148D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160612 -0.946811 2 O -1.103383 -1.079048 3 O -1.066607 -0.930353 4 O -0.999376 -0.990463 5 O -0.981920 -0.939563 6 O -0.920230 -0.884583 7 O -0.864857 -0.843790 8 O -0.808208 -0.729557 9 O -0.784477 -0.773753 10 O -0.704603 -0.677323 11 O -0.649154 -0.585666 12 O -0.614000 -0.546828 13 O -0.605514 -0.563893 14 O -0.579893 -0.574267 15 O -0.567271 -0.527932 16 O -0.547350 -0.484178 17 O -0.528224 -0.507397 18 O -0.526371 -0.456203 19 O -0.514895 -0.487278 20 O -0.490340 -0.426839 21 O -0.477014 -0.449580 22 O -0.468106 -0.387539 23 O -0.447664 -0.433655 24 O -0.439972 -0.360039 25 O -0.406694 -0.299227 26 O -0.398218 -0.294322 27 O -0.359301 -0.384735 28 O -0.351564 -0.381436 29 O -0.323502 -0.280620 30 V 0.000635 -0.244988 31 V 0.004608 -0.274511 32 V 0.011889 -0.160561 33 V 0.030054 -0.154377 34 V 0.053171 -0.121446 35 V 0.090119 -0.236933 36 V 0.115157 -0.137751 37 V 0.123884 -0.211233 38 V 0.138621 -0.195346 39 V 0.160814 -0.229684 40 V 0.169833 -0.217460 41 V 0.174435 -0.173053 42 V 0.178790 -0.214514 43 V 0.181036 -0.221548 44 V 0.188140 -0.220735 45 V 0.193079 -0.243371 46 V 0.200373 -0.248421 47 V 0.202287 -0.261640 48 V 0.209569 -0.247686 49 V 0.211050 -0.232274 50 V 0.216523 -0.130325 51 V 0.220709 -0.229565 52 V 0.222611 -0.147361 53 V 0.223792 -0.208089 54 V 0.227153 -0.189566 55 V 0.237552 -0.121036 56 V 0.241773 -0.103811 57 V 0.274398 -0.031708 Total kinetic energy from orbitals=-3.445375838148D+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 0.000058721 0.000033783 0.000099195 2 6 0.000042587 0.000026606 0.000033006 3 6 0.000020755 -0.000043621 -0.000045274 4 6 -0.000026997 -0.000000115 -0.000070419 5 6 0.000027406 -0.000038037 -0.000017860 6 6 0.000034551 0.000034507 0.000063867 7 1 0.000004787 -0.000022167 -0.000015607 8 1 -0.000002762 0.000014012 0.000014292 9 1 0.000003242 0.000005420 0.000004468 10 6 0.000014134 -0.000083333 -0.000066132 11 6 -0.000134503 0.000025055 -0.000184266 12 1 0.000001918 -0.000005677 -0.000002783 13 1 -0.000001037 0.000004935 0.000011006 14 1 -0.000058579 -0.000154119 0.000127817 15 16 -0.000073932 -0.000020096 0.000052135 16 8 0.000217682 0.000118255 0.000248704 17 8 -0.000108751 0.000198122 -0.000022404 18 1 -0.000021230 -0.000099735 -0.000211749 19 1 0.000002009 0.000006203 -0.000017997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248704 RMS 0.000082208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262608 RMS 0.000093584 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01076 0.01135 0.01489 0.01607 0.01668 Eigenvalues --- 0.02077 0.02085 0.02095 0.02118 0.02120 Eigenvalues --- 0.02133 0.04492 0.05771 0.06619 0.07164 Eigenvalues --- 0.08011 0.09315 0.10238 0.12345 0.12453 Eigenvalues --- 0.15146 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.21049 0.21782 0.22000 0.22649 0.23133 Eigenvalues --- 0.24052 0.24654 0.31305 0.32462 0.32531 Eigenvalues --- 0.33026 0.33108 0.33246 0.34865 0.34917 Eigenvalues --- 0.34996 0.35000 0.37455 0.39569 0.40418 Eigenvalues --- 0.41478 0.44352 0.45262 0.45801 0.46253 Eigenvalues --- 0.92147 RFO step: Lambda=-2.12892489D-05 EMin= 1.07637334D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00688280 RMS(Int)= 0.00002371 Iteration 2 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 0.00001 0.00000 -0.00002 -0.00002 2.63634 R2 2.64505 0.00000 0.00000 -0.00011 -0.00011 2.64494 R3 2.05809 -0.00001 0.00000 -0.00003 -0.00003 2.05806 R4 2.65428 0.00003 0.00000 0.00012 0.00012 2.65439 R5 2.05681 0.00000 0.00000 -0.00001 -0.00001 2.05681 R6 2.66051 -0.00002 0.00000 0.00022 0.00021 2.66073 R7 2.80698 0.00007 0.00000 0.00039 0.00039 2.80738 R8 2.65179 0.00003 0.00000 0.00012 0.00012 2.65191 R9 2.83604 0.00001 0.00000 0.00005 0.00005 2.83609 R10 2.63700 0.00000 0.00000 -0.00006 -0.00006 2.63694 R11 2.05895 0.00000 0.00000 -0.00001 -0.00001 2.05894 R12 2.05675 0.00000 0.00000 -0.00001 -0.00001 2.05673 R13 2.09006 -0.00002 0.00000 -0.00008 -0.00008 2.08999 R14 3.46960 0.00010 0.00000 0.00050 0.00050 3.47010 R15 2.08621 -0.00001 0.00000 -0.00003 -0.00003 2.08618 R16 2.09883 -0.00020 0.00000 -0.00061 -0.00061 2.09823 R17 2.71071 -0.00023 0.00000 -0.00075 -0.00075 2.70996 R18 2.10007 -0.00023 0.00000 -0.00071 -0.00071 2.09935 R19 3.15957 -0.00006 0.00000 -0.00035 -0.00035 3.15922 R20 2.75659 -0.00010 0.00000 -0.00010 -0.00010 2.75649 A1 2.09613 0.00000 0.00000 -0.00009 -0.00009 2.09604 A2 2.09347 0.00000 0.00000 0.00005 0.00005 2.09352 A3 2.09356 0.00000 0.00000 0.00004 0.00004 2.09361 A4 2.09888 0.00001 0.00000 0.00031 0.00031 2.09919 A5 2.09204 -0.00001 0.00000 -0.00015 -0.00015 2.09189 A6 2.09224 0.00000 0.00000 -0.00014 -0.00014 2.09210 A7 2.08913 -0.00001 0.00000 -0.00025 -0.00025 2.08888 A8 2.10596 0.00008 0.00000 -0.00063 -0.00063 2.10533 A9 2.08772 -0.00007 0.00000 0.00100 0.00099 2.08871 A10 2.08665 0.00000 0.00000 -0.00016 -0.00016 2.08649 A11 2.12366 -0.00007 0.00000 0.00072 0.00070 2.12436 A12 2.07281 0.00007 0.00000 -0.00060 -0.00060 2.07221 A13 2.10207 0.00001 0.00000 0.00028 0.00028 2.10235 A14 2.09300 0.00000 0.00000 -0.00011 -0.00011 2.09289 A15 2.08810 -0.00001 0.00000 -0.00016 -0.00016 2.08794 A16 2.09347 -0.00001 0.00000 -0.00011 -0.00011 2.09336 A17 2.09488 0.00000 0.00000 0.00007 0.00007 2.09495 A18 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A19 1.94418 -0.00007 0.00000 -0.00113 -0.00112 1.94306 A20 1.88787 0.00022 0.00000 0.00291 0.00290 1.89077 A21 1.96585 -0.00005 0.00000 -0.00012 -0.00012 1.96573 A22 1.89342 -0.00018 0.00000 -0.00164 -0.00163 1.89178 A23 1.85648 0.00003 0.00000 -0.00052 -0.00052 1.85596 A24 1.91493 0.00005 0.00000 0.00035 0.00036 1.91528 A25 1.95558 0.00004 0.00000 0.00049 0.00049 1.95607 A26 2.02356 0.00023 0.00000 0.00176 0.00175 2.02531 A27 1.93484 -0.00010 0.00000 -0.00091 -0.00090 1.93393 A28 1.81407 -0.00003 0.00000 0.00006 0.00007 1.81414 A29 1.90806 0.00001 0.00000 -0.00019 -0.00019 1.90786 A30 1.81833 -0.00017 0.00000 -0.00132 -0.00131 1.81701 A31 1.69960 -0.00009 0.00000 0.00057 0.00056 1.70016 A32 1.86919 0.00026 0.00000 0.00175 0.00175 1.87094 A33 1.97138 -0.00016 0.00000 -0.00119 -0.00118 1.97020 A34 2.15748 0.00002 0.00000 0.00045 0.00044 2.15792 D1 -0.00557 -0.00007 0.00000 -0.00246 -0.00246 -0.00803 D2 3.12879 0.00000 0.00000 0.00069 0.00069 3.12948 D3 -3.14071 -0.00005 0.00000 -0.00208 -0.00208 3.14040 D4 -0.00634 0.00002 0.00000 0.00107 0.00107 -0.00527 D5 -0.00107 0.00002 0.00000 0.00083 0.00083 -0.00024 D6 -3.13495 0.00002 0.00000 0.00033 0.00033 -3.13462 D7 3.13407 0.00000 0.00000 0.00045 0.00045 3.13452 D8 0.00019 0.00000 0.00000 -0.00006 -0.00006 0.00013 D9 0.00546 0.00004 0.00000 0.00136 0.00136 0.00682 D10 3.11762 0.00008 0.00000 0.00619 0.00619 3.12381 D11 -3.12891 -0.00002 0.00000 -0.00179 -0.00179 -3.13070 D12 -0.01674 0.00002 0.00000 0.00305 0.00304 -0.01370 D13 0.00125 0.00003 0.00000 0.00135 0.00135 0.00259 D14 -3.12779 0.00008 0.00000 0.00623 0.00623 -3.12156 D15 -3.11123 -0.00001 0.00000 -0.00341 -0.00341 -3.11464 D16 0.04292 0.00004 0.00000 0.00147 0.00147 0.04439 D17 1.87802 -0.00011 0.00000 -0.01082 -0.01082 1.86720 D18 -2.32579 -0.00024 0.00000 -0.01166 -0.01166 -2.33745 D19 -0.20634 -0.00006 0.00000 -0.00929 -0.00929 -0.21563 D20 -1.29298 -0.00007 0.00000 -0.00601 -0.00601 -1.29898 D21 0.78640 -0.00020 0.00000 -0.00685 -0.00685 0.77955 D22 2.90585 -0.00002 0.00000 -0.00448 -0.00448 2.90137 D23 -0.00789 -0.00008 0.00000 -0.00298 -0.00298 -0.01087 D24 3.12897 0.00000 0.00000 0.00065 0.00065 3.12963 D25 3.12151 -0.00013 0.00000 -0.00771 -0.00771 3.11380 D26 -0.02481 -0.00005 0.00000 -0.00408 -0.00408 -0.02889 D27 -2.61766 0.00001 0.00000 0.00503 0.00503 -2.61263 D28 -0.53933 0.00017 0.00000 0.00678 0.00679 -0.53255 D29 1.52862 0.00003 0.00000 0.00559 0.00559 1.53421 D30 0.53639 0.00006 0.00000 0.00987 0.00987 0.54627 D31 2.61472 0.00022 0.00000 0.01163 0.01163 2.62635 D32 -1.60051 0.00009 0.00000 0.01043 0.01043 -1.59008 D33 0.00783 0.00005 0.00000 0.00190 0.00190 0.00973 D34 -3.14148 0.00006 0.00000 0.00240 0.00240 -3.13907 D35 -3.12905 -0.00002 0.00000 -0.00172 -0.00172 -3.13077 D36 0.00483 -0.00002 0.00000 -0.00122 -0.00122 0.00361 D37 -1.03466 0.00014 0.00000 0.00479 0.00479 -1.02987 D38 1.00428 0.00001 0.00000 0.00426 0.00426 1.00854 D39 1.07655 0.00007 0.00000 0.00418 0.00418 1.08073 D40 3.11549 -0.00006 0.00000 0.00365 0.00365 3.11914 D41 3.09790 0.00003 0.00000 0.00284 0.00284 3.10074 D42 -1.14634 -0.00010 0.00000 0.00231 0.00231 -1.14403 D43 0.05504 -0.00021 0.00000 -0.00858 -0.00858 0.04645 D44 2.20918 -0.00004 0.00000 -0.00683 -0.00683 2.20236 D45 -2.07594 -0.00010 0.00000 -0.00753 -0.00753 -2.08346 D46 0.65336 0.00001 0.00000 0.00280 0.00279 0.65616 D47 -1.30375 -0.00019 0.00000 0.00090 0.00090 -1.30285 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.035995 0.001800 NO RMS Displacement 0.006882 0.001200 NO Predicted change in Energy=-1.067718D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821098 -1.068849 0.069259 2 6 0 1.587662 -1.391985 0.635390 3 6 0 0.535316 -0.461762 0.618637 4 6 0 0.727646 0.797901 0.019715 5 6 0 1.969035 1.107825 -0.556680 6 6 0 3.013090 0.182474 -0.527668 7 1 0 -0.956724 -0.278719 2.156727 8 1 0 3.633735 -1.793710 0.086181 9 1 0 1.439107 -2.370370 1.088535 10 6 0 -0.788204 -0.805766 1.199127 11 6 0 -0.356699 1.835269 -0.001545 12 1 0 2.120890 2.076578 -1.031616 13 1 0 3.973742 0.431065 -0.974783 14 1 0 -0.290621 2.489700 -0.896081 15 16 0 -2.091296 -0.285698 0.014444 16 8 0 -1.701859 1.339350 -0.034828 17 8 0 -1.826726 -0.970855 -1.245827 18 1 0 -0.321632 2.461613 0.915314 19 1 0 -0.889856 -1.883487 1.415715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395093 0.000000 3 C 2.427997 1.404645 0.000000 4 C 2.805307 2.431930 1.407995 0.000000 5 C 2.419860 2.795627 2.429100 1.403328 0.000000 6 C 1.399640 2.421460 2.805071 2.429327 1.395410 7 H 4.387911 3.166659 2.150676 2.926266 4.224352 8 H 1.089078 2.156254 3.414352 3.894383 3.406377 9 H 2.154710 1.088414 2.163429 3.418551 3.883992 10 C 3.791157 2.511213 1.485601 2.502111 3.787750 11 C 4.305497 3.821177 2.540998 1.500797 2.499277 12 H 3.405279 3.885121 3.417683 2.163664 1.089543 13 H 2.160638 3.407279 3.893444 3.414782 2.156772 14 H 4.824722 4.576115 3.418724 2.176634 2.670359 15 S 4.974730 3.891552 2.700951 3.020041 4.330632 16 O 5.125173 4.327855 2.945501 2.489707 3.715023 17 O 4.831285 3.921016 3.051990 3.354834 4.382195 18 H 4.801741 4.309754 3.060801 2.161254 3.040832 19 H 4.030850 2.643591 2.165120 3.428552 4.583835 6 7 8 9 10 6 C 0.000000 7 H 4.814364 0.000000 8 H 2.160397 5.258771 0.000000 9 H 3.406838 3.355003 2.480653 0.000000 10 C 4.290486 1.105973 4.665643 2.724175 0.000000 11 C 3.789989 3.080116 5.394511 4.701127 2.933066 12 H 2.153512 5.018433 4.303173 4.973450 4.663362 13 H 1.088376 5.883846 2.488147 4.304613 5.378826 14 H 4.046422 4.174623 5.891775 5.527291 3.936697 15 S 5.154398 2.424186 5.920745 4.238310 1.836299 16 O 4.879754 2.824232 6.188641 4.988951 2.637979 17 O 5.026901 3.579571 5.680490 4.251300 2.661500 18 H 4.289177 3.074714 5.868574 5.145704 3.312704 19 H 4.824719 1.768856 4.715781 2.401701 1.103959 11 12 13 14 15 11 C 0.000000 12 H 2.694017 0.000000 13 H 4.655288 2.478710 0.000000 14 H 1.110334 2.450393 4.735923 0.000000 15 S 2.739997 4.941366 6.186841 3.431373 0.000000 16 O 1.434050 4.018769 5.824169 2.014114 1.671787 17 O 3.403462 4.991634 5.973631 3.802287 1.458671 18 H 1.110930 3.147174 5.113300 1.811877 3.389837 19 H 4.015225 5.544018 5.892895 4.982795 2.441300 16 17 18 19 16 O 0.000000 17 O 2.611352 0.000000 18 H 2.016748 4.326393 0.000000 19 H 3.626307 2.965540 4.410575 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 -2.829173 -0.912856 0.154396 2 6 0 -1.613122 -1.423011 -0.300849 3 6 0 -0.511693 -0.570733 -0.483891 4 6 0 -0.637254 0.802148 -0.197742 5 6 0 -1.862003 1.302284 0.270428 6 6 0 -2.954843 0.451444 0.440550 7 1 0 0.993736 -0.829565 -1.997858 8 1 0 -3.680054 -1.578267 0.293387 9 1 0 -1.516470 -2.486481 -0.511407 10 6 0 0.793222 -1.109199 -0.946775 11 6 0 0.501951 1.757849 -0.400813 12 1 0 -1.962556 2.361655 0.504364 13 1 0 -3.902146 0.847226 0.801849 14 1 0 0.468373 2.605401 0.315685 15 16 0 2.118378 -0.395865 0.105416 16 8 0 1.817942 1.213896 -0.231155 17 8 0 1.812228 -0.753422 1.486048 18 1 0 0.504447 2.154024 -1.438698 19 1 0 0.836758 -2.211506 -0.904951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9768409 0.7856262 0.6573784 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 344.4161407855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 -0.000729 -0.000226 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772259828904E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 -0.000002418 -0.000041235 -0.000032953 2 6 0.000027380 0.000082891 0.000169481 3 6 -0.000059597 0.000052478 -0.000008959 4 6 -0.000050387 -0.000150438 0.000101595 5 6 0.000023352 0.000087278 0.000164140 6 6 0.000006365 0.000004405 -0.000017814 7 1 0.000006911 0.000012594 0.000061790 8 1 0.000001910 0.000008234 0.000021071 9 1 -0.000019961 -0.000027903 -0.000050228 10 6 0.000011956 0.000057456 -0.000310134 11 6 -0.000099544 -0.000058812 -0.000287609 12 1 -0.000027886 -0.000022130 -0.000076479 13 1 -0.000002662 0.000002627 -0.000003959 14 1 0.000031744 -0.000086653 -0.000048081 15 16 0.000024459 -0.000133944 0.000082701 16 8 0.000088515 0.000007519 0.000295796 17 8 0.000010165 0.000130259 0.000042870 18 1 0.000040152 0.000079610 0.000000201 19 1 -0.000010454 -0.000004237 -0.000103431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000310134 RMS 0.000093365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178015 RMS 0.000056990 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.62D-05 DEPred=-1.07D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 5.0454D-01 1.1244D-01 Trust test= 1.51D+00 RLast= 3.75D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00374 0.01139 0.01483 0.01643 0.01715 Eigenvalues --- 0.02058 0.02083 0.02118 0.02120 0.02131 Eigenvalues --- 0.02552 0.04530 0.05850 0.06597 0.07169 Eigenvalues --- 0.07738 0.09340 0.10253 0.12377 0.12479 Eigenvalues --- 0.15035 0.15999 0.16000 0.16000 0.16002 Eigenvalues --- 0.21106 0.21693 0.22000 0.22644 0.23618 Eigenvalues --- 0.24406 0.24776 0.31305 0.32504 0.32657 Eigenvalues --- 0.33033 0.33246 0.34527 0.34875 0.34918 Eigenvalues --- 0.34999 0.35003 0.37598 0.39525 0.40649 Eigenvalues --- 0.41477 0.44350 0.45288 0.45804 0.46259 Eigenvalues --- 0.92106 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.43774185D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08395 -1.08395 Iteration 1 RMS(Cart)= 0.01383406 RMS(Int)= 0.00010885 Iteration 2 RMS(Cart)= 0.00012929 RMS(Int)= 0.00002389 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 0.00000 -0.00002 -0.00004 -0.00006 2.63629 R2 2.64494 0.00002 -0.00012 -0.00003 -0.00014 2.64480 R3 2.05806 0.00000 -0.00003 -0.00002 -0.00005 2.05801 R4 2.65439 -0.00002 0.00013 -0.00004 0.00008 2.65448 R5 2.05681 0.00001 -0.00001 0.00004 0.00003 2.05684 R6 2.66073 -0.00015 0.00023 -0.00030 -0.00008 2.66064 R7 2.80738 -0.00015 0.00043 -0.00068 -0.00025 2.80713 R8 2.65191 -0.00002 0.00013 -0.00004 0.00008 2.65199 R9 2.83609 -0.00003 0.00006 -0.00010 -0.00005 2.83604 R10 2.63694 0.00001 -0.00007 -0.00002 -0.00008 2.63686 R11 2.05894 0.00001 -0.00001 0.00006 0.00005 2.05899 R12 2.05673 0.00000 -0.00001 0.00000 -0.00001 2.05672 R13 2.08999 0.00006 -0.00008 0.00038 0.00030 2.09028 R14 3.47010 -0.00018 0.00055 -0.00171 -0.00116 3.46895 R15 2.08618 -0.00002 -0.00003 -0.00009 -0.00012 2.08606 R16 2.09823 -0.00001 -0.00066 0.00002 -0.00064 2.09758 R17 2.70996 -0.00007 -0.00081 -0.00048 -0.00129 2.70867 R18 2.09935 0.00005 -0.00077 0.00040 -0.00038 2.09898 R19 3.15922 -0.00002 -0.00038 -0.00041 -0.00077 3.15845 R20 2.75649 -0.00010 -0.00011 -0.00020 -0.00032 2.75617 A1 2.09604 -0.00002 -0.00010 -0.00020 -0.00030 2.09574 A2 2.09352 0.00001 0.00005 0.00005 0.00010 2.09362 A3 2.09361 0.00001 0.00005 0.00015 0.00019 2.09380 A4 2.09919 -0.00001 0.00033 0.00034 0.00066 2.09985 A5 2.09189 0.00000 -0.00016 -0.00017 -0.00033 2.09156 A6 2.09210 0.00000 -0.00015 -0.00018 -0.00033 2.09177 A7 2.08888 0.00003 -0.00027 -0.00015 -0.00042 2.08846 A8 2.10533 -0.00001 -0.00068 -0.00152 -0.00216 2.10317 A9 2.08871 -0.00002 0.00108 0.00168 0.00268 2.09139 A10 2.08649 0.00002 -0.00018 -0.00009 -0.00025 2.08623 A11 2.12436 0.00003 0.00076 0.00185 0.00252 2.12689 A12 2.07221 -0.00005 -0.00065 -0.00175 -0.00235 2.06986 A13 2.10235 -0.00001 0.00030 0.00028 0.00057 2.10292 A14 2.09289 0.00000 -0.00012 -0.00019 -0.00031 2.09258 A15 2.08794 0.00001 -0.00017 -0.00009 -0.00026 2.08768 A16 2.09336 -0.00002 -0.00012 -0.00016 -0.00028 2.09307 A17 2.09495 0.00001 0.00008 0.00014 0.00021 2.09516 A18 2.09485 0.00000 0.00005 0.00002 0.00007 2.09493 A19 1.94306 -0.00004 -0.00122 -0.00053 -0.00173 1.94132 A20 1.89077 0.00015 0.00314 0.00352 0.00661 1.89738 A21 1.96573 -0.00005 -0.00013 -0.00122 -0.00133 1.96440 A22 1.89178 -0.00007 -0.00177 -0.00066 -0.00243 1.88936 A23 1.85596 0.00005 -0.00056 0.00021 -0.00036 1.85560 A24 1.91528 -0.00004 0.00039 -0.00144 -0.00104 1.91425 A25 1.95607 -0.00003 0.00053 -0.00083 -0.00028 1.95580 A26 2.02531 0.00004 0.00189 0.00148 0.00327 2.02858 A27 1.93393 -0.00006 -0.00098 -0.00101 -0.00197 1.93196 A28 1.81414 0.00006 0.00007 0.00063 0.00074 1.81488 A29 1.90786 0.00002 -0.00021 -0.00002 -0.00023 1.90763 A30 1.81701 -0.00004 -0.00143 -0.00016 -0.00156 1.81546 A31 1.70016 -0.00002 0.00061 0.00036 0.00090 1.70106 A32 1.87094 0.00005 0.00190 0.00050 0.00240 1.87334 A33 1.97020 -0.00011 -0.00128 -0.00199 -0.00326 1.96693 A34 2.15792 -0.00002 0.00048 0.00031 0.00068 2.15860 D1 -0.00803 0.00000 -0.00267 0.00100 -0.00167 -0.00970 D2 3.12948 -0.00004 0.00075 -0.00320 -0.00246 3.12703 D3 3.14040 0.00001 -0.00225 0.00104 -0.00121 3.13919 D4 -0.00527 -0.00003 0.00116 -0.00316 -0.00200 -0.00727 D5 -0.00024 0.00001 0.00090 0.00055 0.00145 0.00121 D6 -3.13462 0.00002 0.00036 0.00107 0.00143 -3.13319 D7 3.13452 0.00000 0.00049 0.00051 0.00099 3.13551 D8 0.00013 0.00001 -0.00006 0.00103 0.00097 0.00110 D9 0.00682 -0.00001 0.00147 -0.00204 -0.00056 0.00625 D10 3.12381 -0.00004 0.00671 -0.00195 0.00475 3.12857 D11 -3.13070 0.00003 -0.00194 0.00216 0.00022 -3.13047 D12 -0.01370 0.00000 0.00330 0.00225 0.00554 -0.00816 D13 0.00259 0.00002 0.00146 0.00154 0.00300 0.00559 D14 -3.12156 0.00001 0.00675 0.00115 0.00790 -3.11366 D15 -3.11464 0.00004 -0.00370 0.00149 -0.00221 -3.11686 D16 0.04439 0.00003 0.00160 0.00110 0.00269 0.04708 D17 1.86720 -0.00005 -0.01172 -0.01017 -0.02189 1.84531 D18 -2.33745 -0.00008 -0.01264 -0.00908 -0.02174 -2.35919 D19 -0.21563 -0.00005 -0.01007 -0.00924 -0.01932 -0.23494 D20 -1.29898 -0.00008 -0.00651 -0.01010 -0.01661 -1.31559 D21 0.77955 -0.00010 -0.00743 -0.00901 -0.01646 0.76309 D22 2.90137 -0.00007 -0.00485 -0.00917 -0.01404 2.88734 D23 -0.01087 -0.00001 -0.00323 0.00000 -0.00324 -0.01411 D24 3.12963 -0.00005 0.00071 -0.00448 -0.00378 3.12585 D25 3.11380 0.00000 -0.00836 0.00041 -0.00793 3.10587 D26 -0.02889 -0.00004 -0.00442 -0.00407 -0.00847 -0.03736 D27 -2.61263 0.00005 0.00545 0.01213 0.01761 -2.59502 D28 -0.53255 0.00014 0.00736 0.01342 0.02080 -0.51175 D29 1.53421 0.00008 0.00606 0.01347 0.01952 1.55373 D30 0.54627 0.00003 0.01070 0.01173 0.02244 0.56871 D31 2.62635 0.00013 0.01260 0.01302 0.02563 2.65198 D32 -1.59008 0.00007 0.01131 0.01307 0.02436 -1.56572 D33 0.00973 0.00000 0.00206 -0.00104 0.00102 0.01075 D34 -3.13907 -0.00001 0.00260 -0.00156 0.00104 -3.13803 D35 -3.13077 0.00004 -0.00187 0.00342 0.00156 -3.12921 D36 0.00361 0.00003 -0.00132 0.00290 0.00158 0.00519 D37 -1.02987 0.00007 0.00519 0.00489 0.01011 -1.01976 D38 1.00854 -0.00004 0.00461 0.00302 0.00765 1.01619 D39 1.08073 0.00007 0.00453 0.00593 0.01046 1.09120 D40 3.11914 -0.00005 0.00395 0.00406 0.00800 3.12714 D41 3.10074 0.00006 0.00308 0.00503 0.00812 3.10887 D42 -1.14403 -0.00006 0.00250 0.00316 0.00566 -1.13837 D43 0.04645 -0.00015 -0.00930 -0.01792 -0.02724 0.01922 D44 2.20236 -0.00012 -0.00740 -0.01758 -0.02499 2.17737 D45 -2.08346 -0.00008 -0.00816 -0.01742 -0.02556 -2.10902 D46 0.65616 0.00000 0.00303 0.00871 0.01170 0.66786 D47 -1.30285 -0.00001 0.00098 0.00858 0.00956 -1.29329 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.058121 0.001800 NO RMS Displacement 0.013829 0.001200 NO Predicted change in Energy=-1.616302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826141 -1.065257 0.077501 2 6 0 1.590506 -1.391404 0.636998 3 6 0 0.534763 -0.465126 0.613124 4 6 0 0.726457 0.794497 0.014016 5 6 0 1.969296 1.106341 -0.558310 6 6 0 3.016615 0.185008 -0.521950 7 1 0 -0.949590 -0.300170 2.158958 8 1 0 3.641345 -1.786997 0.101225 9 1 0 1.442535 -2.369912 1.090106 10 6 0 -0.787648 -0.814001 1.192895 11 6 0 -0.355614 1.834182 -0.008033 12 1 0 2.119572 2.073766 -1.036502 13 1 0 3.978437 0.435927 -0.965217 14 1 0 -0.298764 2.475922 -0.911927 15 16 0 -2.101313 -0.276799 0.028659 16 8 0 -1.703242 1.345920 -0.014062 17 8 0 -1.857482 -0.949717 -1.242153 18 1 0 -0.304880 2.472782 0.899347 19 1 0 -0.889432 -1.894388 1.395340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395064 0.000000 3 C 2.428469 1.404689 0.000000 4 C 2.805599 2.431634 1.407951 0.000000 5 C 2.419562 2.794811 2.428920 1.403372 0.000000 6 C 1.399566 2.421161 2.805469 2.429724 1.395368 7 H 4.378809 3.155826 2.149446 2.933975 4.228678 8 H 1.089050 2.156268 3.414709 3.894649 3.406192 9 H 2.154498 1.088431 2.163278 3.418219 3.883181 10 C 3.790344 2.509588 1.485470 2.503904 3.788822 11 C 4.305534 3.822021 2.542720 1.500769 2.497551 12 H 3.404953 3.884316 3.417434 2.163536 1.089569 13 H 2.160695 3.407117 3.893835 3.415090 2.156774 14 H 4.825345 4.574354 3.416184 2.176153 2.672994 15 S 4.990376 3.904093 2.706652 3.023933 4.339063 16 O 5.132005 4.331927 2.946509 2.491645 3.720368 17 O 4.867357 3.951571 3.065896 3.361099 4.397641 18 H 4.795461 4.311988 3.068913 2.159655 3.027177 19 H 4.028603 2.641622 2.164020 3.427719 4.581861 6 7 8 9 10 6 C 0.000000 7 H 4.811803 0.000000 8 H 2.160426 5.246104 0.000000 9 H 3.406475 3.338943 2.480412 0.000000 10 C 4.290819 1.106130 4.664167 2.721240 0.000000 11 C 3.788906 3.099051 5.394493 4.702516 2.939686 12 H 2.153336 5.026559 4.302988 4.972637 4.664905 13 H 1.088370 5.881136 2.488438 4.304403 5.379158 14 H 4.048717 4.190536 5.892658 5.524706 3.936099 15 S 5.168135 2.421815 5.938357 4.250489 1.835687 16 O 4.886995 2.828360 6.196214 4.992245 2.638241 17 O 5.055998 3.579628 5.722133 4.283282 2.663160 18 H 4.276251 3.113123 5.861349 5.151848 3.334993 19 H 4.822561 1.768690 4.713195 2.399450 1.103894 11 12 13 14 15 11 C 0.000000 12 H 2.691040 0.000000 13 H 4.653527 2.478503 0.000000 14 H 1.109994 2.454710 4.739079 0.000000 15 S 2.739535 4.947281 6.201542 3.422185 0.000000 16 O 1.433366 4.023562 5.832175 2.013858 1.671377 17 O 3.395402 5.000070 6.004553 3.778048 1.458504 18 H 1.110730 3.128050 5.096291 1.811287 3.397861 19 H 4.019534 5.542040 5.890565 4.977146 2.439892 16 17 18 19 16 O 0.000000 17 O 2.608054 0.000000 18 H 2.014832 4.325516 0.000000 19 H 3.626058 2.964101 4.433947 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 -2.838545 -0.910026 0.152941 2 6 0 -1.620660 -1.424831 -0.291957 3 6 0 -0.515338 -0.576632 -0.470773 4 6 0 -0.639348 0.797723 -0.191318 5 6 0 -1.865269 1.302093 0.269314 6 6 0 -2.961856 0.455272 0.434973 7 1 0 0.981996 -0.863128 -1.986039 8 1 0 -3.692371 -1.572539 0.287424 9 1 0 -1.525315 -2.489490 -0.497121 10 6 0 0.788011 -1.122892 -0.928487 11 6 0 0.498550 1.754079 -0.398392 12 1 0 -1.963629 2.362096 0.501434 13 1 0 -3.910056 0.854978 0.789515 14 1 0 0.473745 2.594642 0.326126 15 16 0 2.124782 -0.394163 0.097059 16 8 0 1.817032 1.210771 -0.253620 17 8 0 1.839015 -0.731332 1.486983 18 1 0 0.486865 2.160057 -1.432204 19 1 0 0.830603 -2.224237 -0.866788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9853631 0.7816473 0.6542586 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 344.2768353080 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003191 -0.001193 -0.000248 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) = -0.772491526154E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.000034440 -0.000078457 -0.000082365 2 6 0.000043442 -0.000062467 0.000017446 3 6 -0.000015619 0.000244440 -0.000055176 4 6 -0.000108697 -0.000338986 0.000338080 5 6 0.000060975 0.000117332 0.000029611 6 6 -0.000019699 -0.000000184 -0.000065508 7 1 0.000031247 0.000032154 0.000137076 8 1 0.000006419 0.000005777 0.000021809 9 1 0.000009640 -0.000020413 0.000010074 10 6 -0.000189527 0.000197280 -0.000252084 11 6 -0.000064241 -0.000062612 -0.000391262 12 1 0.000008411 0.000018411 -0.000010550 13 1 0.000000929 0.000004924 0.000004317 14 1 0.000128410 0.000020827 -0.000265973 15 16 0.000102848 -0.000117235 0.000013308 16 8 -0.000060808 0.000057902 0.000517987 17 8 0.000152920 -0.000113168 -0.000054606 18 1 -0.000010844 0.000235014 0.000174909 19 1 -0.000041363 -0.000140539 -0.000087093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517987 RMS 0.000145762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307316 RMS 0.000085310 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-05 DEPred=-1.62D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6953D-01 Trust test= 1.43D+00 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.01173 0.01487 0.01639 0.01791 Eigenvalues --- 0.02083 0.02118 0.02120 0.02130 0.02143 Eigenvalues --- 0.02647 0.04611 0.06182 0.06623 0.07171 Eigenvalues --- 0.07859 0.09401 0.10323 0.12366 0.12504 Eigenvalues --- 0.15786 0.15999 0.16000 0.16002 0.16009 Eigenvalues --- 0.21221 0.21713 0.22000 0.22643 0.23691 Eigenvalues --- 0.24557 0.25800 0.31352 0.32509 0.32913 Eigenvalues --- 0.33112 0.33420 0.34854 0.34916 0.34987 Eigenvalues --- 0.35000 0.35612 0.38703 0.39706 0.40811 Eigenvalues --- 0.41478 0.44527 0.45347 0.45804 0.46263 Eigenvalues --- 0.92348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.46934707D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.78840 -0.76242 -0.02599 Iteration 1 RMS(Cart)= 0.01696611 RMS(Int)= 0.00019135 Iteration 2 RMS(Cart)= 0.00022135 RMS(Int)= 0.00006102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63629 0.00000 -0.00004 -0.00005 -0.00008 2.63621 R2 2.64480 0.00004 -0.00011 -0.00001 -0.00009 2.64470 R3 2.05801 0.00000 -0.00004 -0.00002 -0.00006 2.05794 R4 2.65448 0.00009 0.00007 0.00049 0.00055 2.65503 R5 2.05684 0.00002 0.00002 0.00008 0.00010 2.05694 R6 2.66064 -0.00018 -0.00006 -0.00009 -0.00019 2.66045 R7 2.80713 -0.00006 -0.00019 0.00035 0.00019 2.80732 R8 2.65199 0.00008 0.00007 0.00044 0.00050 2.65248 R9 2.83604 0.00008 -0.00004 0.00073 0.00065 2.83669 R10 2.63686 0.00001 -0.00006 -0.00005 -0.00010 2.63676 R11 2.05899 0.00002 0.00004 0.00008 0.00012 2.05910 R12 2.05672 0.00000 -0.00001 -0.00001 -0.00002 2.05670 R13 2.09028 0.00013 0.00023 0.00048 0.00071 2.09099 R14 3.46895 -0.00031 -0.00090 -0.00149 -0.00235 3.46659 R15 2.08606 0.00013 -0.00010 0.00060 0.00050 2.08656 R16 2.09758 0.00024 -0.00052 0.00056 0.00003 2.09762 R17 2.70867 0.00008 -0.00104 -0.00040 -0.00146 2.70721 R18 2.09898 0.00028 -0.00032 0.00058 0.00026 2.09924 R19 3.15845 0.00013 -0.00062 0.00002 -0.00058 3.15786 R20 2.75617 0.00013 -0.00025 0.00016 -0.00009 2.75608 A1 2.09574 -0.00001 -0.00024 -0.00013 -0.00036 2.09538 A2 2.09362 0.00000 0.00008 0.00005 0.00013 2.09375 A3 2.09380 0.00001 0.00015 0.00008 0.00023 2.09403 A4 2.09985 -0.00002 0.00053 0.00027 0.00077 2.10061 A5 2.09156 0.00000 -0.00026 -0.00026 -0.00051 2.09105 A6 2.09177 0.00002 -0.00027 0.00000 -0.00025 2.09151 A7 2.08846 0.00003 -0.00034 -0.00016 -0.00049 2.08797 A8 2.10317 -0.00005 -0.00172 -0.00112 -0.00272 2.10045 A9 2.09139 0.00002 0.00214 0.00128 0.00326 2.09466 A10 2.08623 0.00002 -0.00020 -0.00021 -0.00037 2.08586 A11 2.12689 0.00016 0.00201 0.00213 0.00393 2.13082 A12 2.06986 -0.00017 -0.00187 -0.00190 -0.00362 2.06624 A13 2.10292 -0.00002 0.00046 0.00027 0.00068 2.10360 A14 2.09258 0.00001 -0.00025 -0.00004 -0.00027 2.09232 A15 2.08768 0.00000 -0.00021 -0.00023 -0.00042 2.08727 A16 2.09307 0.00000 -0.00023 -0.00005 -0.00028 2.09279 A17 2.09516 0.00000 0.00017 0.00006 0.00023 2.09539 A18 2.09493 0.00000 0.00006 0.00000 0.00006 2.09498 A19 1.94132 0.00001 -0.00140 -0.00030 -0.00169 1.93963 A20 1.89738 -0.00007 0.00529 0.00139 0.00659 1.90397 A21 1.96440 0.00001 -0.00106 -0.00062 -0.00164 1.96276 A22 1.88936 0.00009 -0.00195 0.00038 -0.00157 1.88779 A23 1.85560 0.00002 -0.00030 0.00019 -0.00013 1.85547 A24 1.91425 -0.00006 -0.00081 -0.00106 -0.00182 1.91243 A25 1.95580 -0.00010 -0.00021 -0.00094 -0.00109 1.95471 A26 2.02858 -0.00015 0.00262 0.00084 0.00318 2.03176 A27 1.93196 0.00008 -0.00158 0.00002 -0.00149 1.93047 A28 1.81488 0.00016 0.00059 0.00126 0.00195 1.81683 A29 1.90763 0.00002 -0.00019 0.00017 -0.00004 1.90759 A30 1.81546 0.00001 -0.00126 -0.00132 -0.00251 1.81295 A31 1.70106 0.00012 0.00072 -0.00005 0.00051 1.70157 A32 1.87334 -0.00019 0.00194 -0.00009 0.00186 1.87520 A33 1.96693 0.00002 -0.00260 -0.00071 -0.00330 1.96363 A34 2.15860 -0.00008 0.00055 -0.00060 -0.00036 2.15825 D1 -0.00970 0.00003 -0.00138 -0.00088 -0.00227 -0.01198 D2 3.12703 0.00000 -0.00192 0.00104 -0.00089 3.12614 D3 3.13919 0.00000 -0.00101 -0.00200 -0.00302 3.13617 D4 -0.00727 -0.00002 -0.00155 -0.00008 -0.00163 -0.00890 D5 0.00121 -0.00001 0.00116 0.00010 0.00126 0.00247 D6 -3.13319 -0.00001 0.00113 -0.00068 0.00045 -3.13274 D7 3.13551 0.00001 0.00079 0.00122 0.00200 3.13751 D8 0.00110 0.00001 0.00076 0.00043 0.00120 0.00230 D9 0.00625 -0.00001 -0.00041 0.00074 0.00034 0.00659 D10 3.12857 -0.00007 0.00391 0.00034 0.00423 3.13280 D11 -3.13047 0.00001 0.00013 -0.00118 -0.00105 -3.13152 D12 -0.00816 -0.00004 0.00444 -0.00158 0.00285 -0.00531 D13 0.00559 -0.00001 0.00240 0.00019 0.00258 0.00817 D14 -3.11366 -0.00008 0.00639 -0.00092 0.00546 -3.10820 D15 -3.11686 0.00004 -0.00183 0.00061 -0.00124 -3.11809 D16 0.04708 -0.00002 0.00216 -0.00050 0.00164 0.04873 D17 1.84531 0.00000 -0.01754 -0.00719 -0.02473 1.82058 D18 -2.35919 0.00008 -0.01744 -0.00602 -0.02351 -2.38270 D19 -0.23494 -0.00004 -0.01547 -0.00680 -0.02228 -0.25723 D20 -1.31559 -0.00005 -0.01325 -0.00761 -0.02086 -1.33645 D21 0.76309 0.00003 -0.01315 -0.00644 -0.01964 0.74345 D22 2.88734 -0.00009 -0.01118 -0.00721 -0.01842 2.86892 D23 -0.01411 0.00003 -0.00263 -0.00097 -0.00361 -0.01772 D24 3.12585 -0.00001 -0.00296 0.00063 -0.00234 3.12351 D25 3.10587 0.00010 -0.00645 0.00014 -0.00629 3.09958 D26 -0.03736 0.00005 -0.00679 0.00175 -0.00502 -0.04238 D27 -2.59502 0.00007 0.01401 0.01303 0.02709 -2.56793 D28 -0.51175 0.00009 0.01657 0.01459 0.03121 -0.48055 D29 1.55373 0.00006 0.01554 0.01346 0.02898 1.58271 D30 0.56871 0.00001 0.01795 0.01191 0.02990 0.59861 D31 2.65198 0.00002 0.02051 0.01348 0.03402 2.68600 D32 -1.56572 0.00000 0.01948 0.01234 0.03179 -1.53393 D33 0.01075 -0.00002 0.00085 0.00083 0.00169 0.01244 D34 -3.13803 -0.00002 0.00088 0.00162 0.00250 -3.13553 D35 -3.12921 0.00002 0.00118 -0.00076 0.00043 -3.12879 D36 0.00519 0.00002 0.00121 0.00002 0.00124 0.00643 D37 -1.01976 -0.00004 0.00809 0.00139 0.00955 -1.01022 D38 1.01619 -0.00003 0.00614 0.00057 0.00672 1.02291 D39 1.09120 -0.00001 0.00836 0.00207 0.01044 1.10164 D40 3.12714 0.00000 0.00640 0.00124 0.00762 3.13476 D41 3.10887 0.00003 0.00648 0.00194 0.00845 3.11732 D42 -1.13837 0.00004 0.00453 0.00111 0.00563 -1.13274 D43 0.01922 -0.00008 -0.02170 -0.02062 -0.04233 -0.02311 D44 2.17737 -0.00019 -0.01988 -0.02034 -0.04023 2.13714 D45 -2.10902 -0.00011 -0.02035 -0.02018 -0.04049 -2.14952 D46 0.66786 0.00007 0.00930 0.01266 0.02190 0.68976 D47 -1.29329 0.00022 0.00756 0.01301 0.02058 -1.27271 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.056276 0.001800 NO RMS Displacement 0.016953 0.001200 NO Predicted change in Energy=-1.451120D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.831105 -1.061758 0.085791 2 6 0 1.593247 -1.391343 0.638216 3 6 0 0.533993 -0.468823 0.608109 4 6 0 0.724845 0.790885 0.009153 5 6 0 1.969254 1.104811 -0.559252 6 6 0 3.019987 0.187777 -0.515565 7 1 0 -0.941993 -0.327463 2.163104 8 1 0 3.649249 -1.779820 0.117154 9 1 0 1.446509 -2.369747 1.092084 10 6 0 -0.787425 -0.824134 1.186487 11 6 0 -0.354866 1.833434 -0.016522 12 1 0 2.118406 2.071544 -1.039335 13 1 0 3.983261 0.441771 -0.953872 14 1 0 -0.310455 2.455439 -0.934817 15 16 0 -2.111224 -0.266522 0.045520 16 8 0 -1.704484 1.354007 0.015236 17 8 0 -1.887262 -0.922440 -1.237721 18 1 0 -0.284707 2.491039 0.876036 19 1 0 -0.889738 -1.908084 1.370210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395024 0.000000 3 C 2.429220 1.404979 0.000000 4 C 2.806152 2.431453 1.407849 0.000000 5 C 2.419275 2.793940 2.428793 1.403634 0.000000 6 C 1.399516 2.420830 2.806053 2.430379 1.395313 7 H 4.369289 3.143973 2.148611 2.944242 4.235327 8 H 1.089016 2.156285 3.415343 3.895167 3.406025 9 H 2.154197 1.088486 2.163429 3.418060 3.882361 10 C 3.789691 2.507972 1.485568 2.506265 3.790477 11 C 4.306160 3.824005 2.545707 1.501114 2.495392 12 H 3.404619 3.883498 3.417294 2.163660 1.089631 13 H 2.160778 3.406937 3.894408 3.415636 2.156750 14 H 4.825113 4.571241 3.412480 2.175699 2.676251 15 S 5.006060 3.916582 2.711938 3.026999 4.347023 16 O 5.139306 4.335905 2.947030 2.493749 3.726726 17 O 4.902457 3.981576 3.078203 3.363522 4.409397 18 H 4.791153 4.319278 3.082668 2.158983 3.010320 19 H 4.026248 2.639706 2.163165 3.426922 4.579760 6 7 8 9 10 6 C 0.000000 7 H 4.810200 0.000000 8 H 2.160496 5.232089 0.000000 9 H 3.406068 3.320083 2.480033 0.000000 10 C 4.291542 1.106506 4.662712 2.718142 0.000000 11 C 3.787725 3.124895 5.395035 4.705389 2.949068 12 H 2.153081 5.037548 4.302784 4.971866 4.667235 13 H 1.088358 5.879234 2.488800 4.304147 5.379879 14 H 4.050914 4.211947 5.892649 5.520658 3.934848 15 S 5.181750 2.419706 5.956362 4.263369 1.834443 16 O 4.895147 2.832326 6.204330 4.995468 2.637636 17 O 5.082832 3.579545 5.764004 4.317026 2.663849 18 H 4.261757 3.167416 5.855950 5.164400 3.367414 19 H 4.820242 1.769117 4.710521 2.397611 1.104161 11 12 13 14 15 11 C 0.000000 12 H 2.686990 0.000000 13 H 4.651311 2.478134 0.000000 14 H 1.110012 2.461232 4.742491 0.000000 15 S 2.738331 4.953103 6.216367 3.407770 0.000000 16 O 1.432594 4.030070 5.841386 2.014713 1.671068 17 O 3.381479 5.004864 6.033629 3.740071 1.458457 18 H 1.110868 3.101544 5.075788 1.811386 3.410288 19 H 4.025925 5.540061 5.888064 4.968808 2.437531 16 17 18 19 16 O 0.000000 17 O 2.604903 0.000000 18 H 2.012358 4.322961 0.000000 19 H 3.625052 2.961056 4.467948 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 -2.848516 -0.906010 0.151082 2 6 0 -1.628775 -1.426612 -0.281700 3 6 0 -0.518831 -0.583200 -0.456762 4 6 0 -0.640501 0.792839 -0.185186 5 6 0 -1.867751 1.302520 0.266776 6 6 0 -2.968810 0.460654 0.427493 7 1 0 0.970366 -0.904662 -1.971847 8 1 0 -3.706088 -1.564770 0.279772 9 1 0 -1.535824 -2.492528 -0.481665 10 6 0 0.782992 -1.139552 -0.906919 11 6 0 0.496729 1.750302 -0.393304 12 1 0 -1.963905 2.363645 0.494954 13 1 0 -3.918167 0.865421 0.773045 14 1 0 0.483365 2.578595 0.345533 15 16 0 2.130845 -0.393421 0.088953 16 8 0 1.816971 1.205289 -0.282635 17 8 0 1.863622 -0.704135 1.488648 18 1 0 0.468507 2.173661 -1.419949 19 1 0 0.824262 -2.239518 -0.820071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9946193 0.7778297 0.6512330 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 344.1457634359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003847 -0.001097 -0.000056 Ang= 0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772722259037E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-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 -0.000111613 -0.000102479 -0.000061397 2 6 0.000049456 -0.000031528 0.000019047 3 6 0.000020045 0.000325961 -0.000177769 4 6 -0.000191538 -0.000411404 0.000452008 5 6 0.000103077 0.000142645 0.000083096 6 6 -0.000086380 0.000040182 -0.000100941 7 1 0.000069417 0.000004568 0.000093751 8 1 -0.000005512 -0.000013316 -0.000024048 9 1 -0.000002265 -0.000005003 0.000002313 10 6 -0.000200114 0.000212457 -0.000076040 11 6 0.000100828 -0.000079556 -0.000460570 12 1 0.000007057 0.000016731 0.000017498 13 1 -0.000004305 -0.000008781 -0.000019722 14 1 0.000194160 0.000017705 -0.000334005 15 16 0.000046242 -0.000052146 -0.000111731 16 8 -0.000168488 0.000135827 0.000737762 17 8 0.000238698 -0.000332537 -0.000194366 18 1 -0.000041487 0.000285303 0.000195971 19 1 -0.000017278 -0.000144632 -0.000040858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000737762 RMS 0.000190987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370897 RMS 0.000127328 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.31D-05 DEPred=-1.45D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 5.0454D-01 3.6899D-01 Trust test= 1.59D+00 RLast= 1.23D-01 DXMaxT set to 3.69D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00061 0.01216 0.01496 0.01637 0.01787 Eigenvalues --- 0.02084 0.02118 0.02120 0.02135 0.02186 Eigenvalues --- 0.02831 0.04625 0.06248 0.06695 0.07178 Eigenvalues --- 0.08401 0.09523 0.10396 0.12366 0.12514 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16921 Eigenvalues --- 0.21487 0.21770 0.22000 0.22667 0.23687 Eigenvalues --- 0.24561 0.26307 0.31414 0.32514 0.32947 Eigenvalues --- 0.33125 0.33421 0.34863 0.34916 0.34995 Eigenvalues --- 0.35000 0.35607 0.39246 0.40264 0.41470 Eigenvalues --- 0.41997 0.44740 0.45345 0.45805 0.46632 Eigenvalues --- 0.93414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.15824352D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.92017 -0.24120 -0.95424 0.27527 Iteration 1 RMS(Cart)= 0.03153883 RMS(Int)= 0.00071912 Iteration 2 RMS(Cart)= 0.00082041 RMS(Int)= 0.00025883 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00025883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63621 -0.00008 -0.00010 -0.00027 -0.00030 2.63591 R2 2.64470 0.00005 -0.00015 0.00000 -0.00004 2.64466 R3 2.05794 0.00000 -0.00009 -0.00004 -0.00012 2.05782 R4 2.65503 0.00002 0.00053 0.00032 0.00080 2.65583 R5 2.05694 0.00001 0.00012 0.00001 0.00013 2.05707 R6 2.66045 -0.00028 -0.00029 -0.00039 -0.00086 2.65959 R7 2.80732 -0.00009 -0.00011 0.00040 0.00041 2.80772 R8 2.65248 0.00005 0.00048 0.00043 0.00085 2.65333 R9 2.83669 -0.00002 0.00055 0.00043 0.00081 2.83750 R10 2.63676 -0.00006 -0.00013 -0.00029 -0.00037 2.63639 R11 2.05910 0.00001 0.00014 0.00002 0.00017 2.05927 R12 2.05670 0.00000 -0.00003 -0.00001 -0.00004 2.05666 R13 2.09099 0.00008 0.00088 0.00023 0.00111 2.09210 R14 3.46659 -0.00025 -0.00309 -0.00111 -0.00403 3.46257 R15 2.08656 0.00014 0.00039 0.00067 0.00105 2.08761 R16 2.09762 0.00029 -0.00024 0.00039 0.00015 2.09777 R17 2.70721 0.00020 -0.00201 -0.00050 -0.00264 2.70458 R18 2.09924 0.00032 0.00018 0.00030 0.00048 2.09971 R19 3.15786 0.00026 -0.00097 0.00029 -0.00065 3.15721 R20 2.75608 0.00036 -0.00027 0.00045 0.00018 2.75626 A1 2.09538 -0.00002 -0.00051 -0.00018 -0.00065 2.09472 A2 2.09375 0.00001 0.00018 0.00009 0.00026 2.09401 A3 2.09403 0.00001 0.00034 0.00008 0.00040 2.09443 A4 2.10061 -0.00002 0.00107 0.00035 0.00130 2.10191 A5 2.09105 0.00001 -0.00065 -0.00019 -0.00078 2.09028 A6 2.09151 0.00001 -0.00042 -0.00016 -0.00052 2.09099 A7 2.08797 0.00005 -0.00066 -0.00015 -0.00077 2.08721 A8 2.10045 -0.00012 -0.00380 -0.00160 -0.00490 2.09555 A9 2.09466 0.00007 0.00455 0.00176 0.00574 2.10040 A10 2.08586 0.00002 -0.00047 -0.00025 -0.00055 2.08530 A11 2.13082 0.00024 0.00514 0.00293 0.00724 2.13806 A12 2.06624 -0.00026 -0.00476 -0.00265 -0.00676 2.05948 A13 2.10360 -0.00003 0.00094 0.00034 0.00112 2.10472 A14 2.09232 0.00001 -0.00042 -0.00012 -0.00046 2.09186 A15 2.08727 0.00001 -0.00052 -0.00022 -0.00066 2.08661 A16 2.09279 -0.00001 -0.00042 -0.00011 -0.00052 2.09227 A17 2.09539 0.00000 0.00033 0.00007 0.00039 2.09578 A18 2.09498 0.00000 0.00009 0.00005 0.00013 2.09512 A19 1.93963 0.00002 -0.00243 -0.00087 -0.00329 1.93634 A20 1.90397 -0.00021 0.00976 0.00155 0.01100 1.91497 A21 1.96276 0.00004 -0.00238 -0.00068 -0.00292 1.95984 A22 1.88779 0.00021 -0.00264 0.00045 -0.00218 1.88561 A23 1.85547 -0.00001 -0.00022 -0.00006 -0.00034 1.85513 A24 1.91243 -0.00004 -0.00247 -0.00041 -0.00271 1.90972 A25 1.95471 -0.00017 -0.00132 -0.00147 -0.00255 1.95216 A26 2.03176 -0.00023 0.00466 0.00122 0.00464 2.03640 A27 1.93047 0.00016 -0.00246 0.00021 -0.00195 1.92851 A28 1.81683 0.00021 0.00228 0.00208 0.00483 1.82166 A29 1.90759 0.00002 -0.00015 0.00022 -0.00001 1.90758 A30 1.81295 0.00003 -0.00300 -0.00225 -0.00493 1.80802 A31 1.70157 0.00014 0.00092 -0.00078 -0.00053 1.70104 A32 1.87520 -0.00033 0.00286 0.00010 0.00301 1.87821 A33 1.96363 0.00014 -0.00493 -0.00030 -0.00514 1.95850 A34 2.15825 -0.00015 0.00001 -0.00138 -0.00269 2.15555 D1 -0.01198 0.00008 -0.00255 0.00012 -0.00245 -0.01443 D2 3.12614 0.00000 -0.00268 0.00095 -0.00175 3.12439 D3 3.13617 0.00006 -0.00303 0.00006 -0.00297 3.13320 D4 -0.00890 -0.00001 -0.00316 0.00089 -0.00227 -0.01117 D5 0.00247 -0.00002 0.00191 0.00008 0.00199 0.00446 D6 -3.13274 -0.00001 0.00129 -0.00012 0.00119 -3.13155 D7 3.13751 0.00000 0.00239 0.00013 0.00251 3.14002 D8 0.00230 0.00000 0.00177 -0.00006 0.00171 0.00401 D9 0.00659 -0.00005 -0.00045 -0.00013 -0.00056 0.00603 D10 3.13280 -0.00011 0.00542 0.00060 0.00597 3.13877 D11 -3.13152 0.00002 -0.00032 -0.00097 -0.00126 -3.13278 D12 -0.00531 -0.00003 0.00554 -0.00023 0.00526 -0.00005 D13 0.00817 -0.00004 0.00404 -0.00005 0.00399 0.01216 D14 -3.10820 -0.00012 0.00867 -0.00125 0.00735 -3.10085 D15 -3.11809 0.00002 -0.00170 -0.00075 -0.00246 -3.12055 D16 0.04873 -0.00006 0.00293 -0.00196 0.00091 0.04963 D17 1.82058 0.00004 -0.03464 -0.00994 -0.04455 1.77603 D18 -2.38270 0.00019 -0.03318 -0.00892 -0.04226 -2.42496 D19 -0.25723 0.00001 -0.03106 -0.00881 -0.03993 -0.29716 D20 -1.33645 -0.00002 -0.02882 -0.00921 -0.03803 -1.37449 D21 0.74345 0.00013 -0.02736 -0.00820 -0.03574 0.70771 D22 2.86892 -0.00005 -0.02524 -0.00809 -0.03341 2.83551 D23 -0.01772 0.00009 -0.00470 0.00024 -0.00449 -0.02221 D24 3.12351 0.00000 -0.00490 0.00098 -0.00394 3.11956 D25 3.09958 0.00018 -0.00905 0.00148 -0.00750 3.09208 D26 -0.04238 0.00009 -0.00925 0.00222 -0.00696 -0.04934 D27 -2.56793 0.00007 0.03550 0.01963 0.05537 -2.51256 D28 -0.48055 0.00004 0.04097 0.02217 0.06330 -0.41724 D29 1.58271 0.00005 0.03838 0.02022 0.05854 1.64125 D30 0.59861 -0.00002 0.04004 0.01841 0.05861 0.65722 D31 2.68600 -0.00004 0.04551 0.02094 0.06654 2.75254 D32 -1.53393 -0.00004 0.04292 0.01899 0.06177 -1.47216 D33 0.01244 -0.00007 0.00173 -0.00025 0.00150 0.01394 D34 -3.13553 -0.00007 0.00235 -0.00006 0.00230 -3.13323 D35 -3.12879 0.00003 0.00193 -0.00100 0.00095 -3.12783 D36 0.00643 0.00002 0.00255 -0.00080 0.00175 0.00818 D37 -1.01022 -0.00012 0.01433 0.00122 0.01578 -0.99444 D38 1.02291 0.00000 0.01021 0.00060 0.01086 1.03377 D39 1.10164 -0.00008 0.01556 0.00136 0.01699 1.11863 D40 3.13476 0.00003 0.01144 0.00073 0.01207 -3.13635 D41 3.11732 0.00000 0.01251 0.00132 0.01396 3.13127 D42 -1.13274 0.00011 0.00839 0.00069 0.00904 -1.12370 D43 -0.02311 -0.00006 -0.05508 -0.03099 -0.08603 -0.10914 D44 2.13714 -0.00026 -0.05210 -0.03050 -0.08261 2.05453 D45 -2.14952 -0.00014 -0.05255 -0.03033 -0.08268 -2.23220 D46 0.68976 0.00012 0.02733 0.01927 0.04635 0.73611 D47 -1.27271 0.00037 0.02518 0.01965 0.04484 -1.22787 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.108255 0.001800 NO RMS Displacement 0.031467 0.001200 NO Predicted change in Energy=-2.513569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.839238 -1.055633 0.100287 2 6 0 1.597927 -1.391058 0.640916 3 6 0 0.532694 -0.475220 0.599886 4 6 0 0.722103 0.784687 0.001955 5 6 0 1.969504 1.103022 -0.558491 6 6 0 3.025626 0.193121 -0.503420 7 1 0 -0.928305 -0.377824 2.169971 8 1 0 3.661780 -1.767957 0.143085 9 1 0 1.452960 -2.369621 1.095179 10 6 0 -0.787164 -0.842331 1.175001 11 6 0 -0.353997 1.831322 -0.032612 12 1 0 2.116740 2.068821 -1.041235 13 1 0 3.991050 0.452243 -0.933872 14 1 0 -0.334795 2.412575 -0.978170 15 16 0 -2.127376 -0.247807 0.076029 16 8 0 -1.704185 1.368429 0.072522 17 8 0 -1.936847 -0.870538 -1.229069 18 1 0 -0.248492 2.526354 0.827845 19 1 0 -0.890758 -1.932013 1.324211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394863 0.000000 3 C 2.430355 1.405404 0.000000 4 C 2.806904 2.430885 1.407396 0.000000 5 C 2.418723 2.792325 2.428396 1.404082 0.000000 6 C 1.399496 2.420217 2.806897 2.431373 1.395115 7 H 4.351713 3.121939 2.146899 2.962359 4.246729 8 H 1.088950 2.156242 3.416286 3.895846 3.405661 9 H 2.153634 1.088557 2.163552 3.417448 3.880811 10 C 3.788311 2.504996 1.485784 2.510201 3.793232 11 C 4.306847 3.827189 2.550767 1.501543 2.491109 12 H 3.404011 3.881953 3.416815 2.163853 1.089719 13 H 2.160983 3.406575 3.895231 3.416476 2.156635 14 H 4.823487 4.563384 3.403257 2.174327 2.683441 15 S 5.031941 3.937512 2.720683 3.031676 4.360250 16 O 5.149714 4.340712 2.946317 2.496519 3.736926 17 O 4.961092 4.032667 3.098384 3.365294 4.427662 18 H 4.784773 4.334780 3.109930 2.158136 2.977803 19 H 4.022301 2.636869 2.161738 3.424929 4.575708 6 7 8 9 10 6 C 0.000000 7 H 4.806929 0.000000 8 H 2.160668 5.206690 0.000000 9 H 3.405355 3.285249 2.479389 0.000000 10 C 4.292624 1.107092 4.659907 2.712405 0.000000 11 C 3.785131 3.171991 5.395567 4.710088 2.965533 12 H 2.152572 5.056700 4.302397 4.970375 4.671099 13 H 1.088337 5.875620 2.489487 4.303704 5.380948 14 H 4.055095 4.248455 5.891237 5.510376 3.928765 15 S 5.204191 2.416458 5.985790 4.284807 1.832312 16 O 4.907563 2.837372 6.215745 4.998641 2.635118 17 O 5.126799 3.579580 5.833763 4.374948 2.664980 18 H 4.235102 3.270734 5.848096 5.190085 3.429100 19 H 4.816066 1.769809 4.706121 2.395198 1.104718 11 12 13 14 15 11 C 0.000000 12 H 2.679229 0.000000 13 H 4.646887 2.477476 0.000000 14 H 1.110092 2.476322 4.749505 0.000000 15 S 2.734859 4.962617 6.240602 3.376731 0.000000 16 O 1.431200 4.041099 5.855590 2.017282 1.670724 17 O 3.352159 5.010656 6.080859 3.661741 1.458552 18 H 1.111120 3.049118 5.037787 1.811653 3.433861 19 H 4.036307 5.535978 5.883508 4.948283 2.433873 16 17 18 19 16 O 0.000000 17 O 2.600239 0.000000 18 H 2.007572 4.315126 0.000000 19 H 3.622335 2.956395 4.531658 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 -2.865175 -0.898569 0.147535 2 6 0 -1.642676 -1.429253 -0.264185 3 6 0 -0.524585 -0.594449 -0.431922 4 6 0 -0.641887 0.784253 -0.174661 5 6 0 -1.871626 1.303780 0.260403 6 6 0 -2.980172 0.470649 0.413258 7 1 0 0.950165 -0.979490 -1.943885 8 1 0 -3.728767 -1.550954 0.267595 9 1 0 -1.553778 -2.497400 -0.454228 10 6 0 0.774644 -1.168888 -0.867328 11 6 0 0.494963 1.743152 -0.381341 12 1 0 -1.963750 2.366919 0.481166 13 1 0 -3.931138 0.884213 0.743569 14 1 0 0.504393 2.544509 0.386800 15 16 0 2.140761 -0.392775 0.075401 16 8 0 1.815540 1.193186 -0.337247 17 8 0 1.904338 -0.653885 1.490781 18 1 0 0.437250 2.203132 -1.391131 19 1 0 0.813508 -2.264981 -0.735141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113958 0.7716721 0.6463888 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 343.9577842736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006945 -0.001812 0.000002 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773090014056E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.000187005 -0.000134757 -0.000060494 2 6 0.000088151 -0.000107690 -0.000052339 3 6 -0.000009294 0.000399283 -0.000248816 4 6 -0.000217900 -0.000415518 0.000647383 5 6 0.000200792 0.000164295 0.000039195 6 6 -0.000145022 0.000069038 -0.000150025 7 1 0.000084134 -0.000021070 0.000036619 8 1 -0.000006619 -0.000029985 -0.000068916 9 1 -0.000004646 0.000014155 0.000027636 10 6 -0.000207469 0.000072156 0.000187861 11 6 0.000302368 0.000027249 -0.000637563 12 1 0.000017169 0.000036879 0.000086762 13 1 0.000000352 -0.000025310 -0.000031151 14 1 0.000253358 0.000003814 -0.000439307 15 16 -0.000080956 -0.000043033 -0.000261599 16 8 -0.000353862 0.000334211 0.001083604 17 8 0.000342766 -0.000617494 -0.000389854 18 1 -0.000090838 0.000379488 0.000218576 19 1 0.000014521 -0.000105714 0.000012428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083604 RMS 0.000273789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657253 RMS 0.000199324 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.68D-05 DEPred=-2.51D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 6.2056D-01 7.2548D-01 Trust test= 1.46D+00 RLast= 2.42D-01 DXMaxT set to 6.21D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00021 0.01220 0.01513 0.01637 0.01801 Eigenvalues --- 0.02084 0.02118 0.02120 0.02136 0.02240 Eigenvalues --- 0.02913 0.04597 0.06145 0.06704 0.07186 Eigenvalues --- 0.08797 0.09673 0.10480 0.12383 0.12517 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.17558 Eigenvalues --- 0.21596 0.21999 0.22249 0.22766 0.23695 Eigenvalues --- 0.24583 0.26288 0.31468 0.32516 0.32997 Eigenvalues --- 0.33137 0.33389 0.34861 0.34913 0.34989 Eigenvalues --- 0.35000 0.35192 0.39262 0.40629 0.41461 Eigenvalues --- 0.43628 0.44834 0.45439 0.45816 0.47107 Eigenvalues --- 0.94776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.43696177D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.81827 9.22695 -2.67743 -2.76306 1.03181 Iteration 1 RMS(Cart)= 0.05466419 RMS(Int)= 0.00243957 Iteration 2 RMS(Cart)= 0.00272923 RMS(Int)= 0.00101632 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00101631 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00101631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63591 -0.00013 0.00106 -0.00033 0.00098 2.63689 R2 2.64466 0.00007 -0.00037 0.00006 0.00012 2.64479 R3 2.05782 0.00001 0.00026 -0.00009 0.00017 2.05799 R4 2.65583 0.00004 -0.00143 -0.00022 -0.00182 2.65401 R5 2.05707 0.00000 -0.00013 -0.00004 -0.00016 2.05691 R6 2.65959 -0.00021 0.00291 -0.00199 0.00019 2.65978 R7 2.80772 -0.00007 -0.00198 0.00039 -0.00117 2.80655 R8 2.65333 0.00012 -0.00188 -0.00015 -0.00227 2.65106 R9 2.83750 0.00003 -0.00118 -0.00089 -0.00277 2.83474 R10 2.63639 -0.00011 0.00127 -0.00045 0.00100 2.63738 R11 2.05927 0.00000 -0.00019 0.00004 -0.00015 2.05912 R12 2.05666 0.00001 0.00009 -0.00005 0.00004 2.05669 R13 2.09210 0.00001 -0.00162 0.00055 -0.00107 2.09103 R14 3.46257 -0.00015 0.00651 -0.00197 0.00526 3.46782 R15 2.08761 0.00010 -0.00304 0.00179 -0.00125 2.08636 R16 2.09777 0.00038 -0.00105 0.00082 -0.00023 2.09753 R17 2.70458 0.00047 0.00481 -0.00171 0.00258 2.70716 R18 2.09971 0.00040 -0.00106 0.00055 -0.00051 2.09920 R19 3.15721 0.00058 -0.00043 -0.00120 -0.00147 3.15574 R20 2.75626 0.00066 -0.00170 0.00041 -0.00129 2.75497 A1 2.09472 0.00000 0.00113 -0.00025 0.00101 2.09574 A2 2.09401 0.00001 -0.00052 -0.00004 -0.00063 2.09338 A3 2.09443 -0.00001 -0.00061 0.00029 -0.00038 2.09405 A4 2.10191 -0.00002 -0.00206 0.00010 -0.00244 2.09947 A5 2.09028 0.00003 0.00110 -0.00017 0.00117 2.09144 A6 2.09099 0.00000 0.00095 0.00008 0.00127 2.09226 A7 2.08721 0.00005 0.00109 0.00010 0.00137 2.08858 A8 2.09555 -0.00022 0.00854 -0.00026 0.01022 2.10577 A9 2.10040 0.00017 -0.00965 0.00018 -0.01169 2.08871 A10 2.08530 0.00000 0.00074 0.00025 0.00166 2.08696 A11 2.13806 0.00035 -0.01389 0.00205 -0.01506 2.12300 A12 2.05948 -0.00034 0.01317 -0.00238 0.01333 2.07281 A13 2.10472 -0.00003 -0.00167 0.00001 -0.00229 2.10242 A14 2.09186 0.00000 0.00063 0.00023 0.00118 2.09303 A15 2.08661 0.00003 0.00104 -0.00024 0.00112 2.08773 A16 2.09227 0.00001 0.00090 -0.00020 0.00075 2.09302 A17 2.09578 -0.00002 -0.00060 0.00034 -0.00029 2.09550 A18 2.09512 0.00001 -0.00030 -0.00014 -0.00046 2.09465 A19 1.93634 0.00007 0.00653 -0.00109 0.00546 1.94180 A20 1.91497 -0.00040 -0.01549 0.00036 -0.01620 1.89877 A21 1.95984 0.00008 0.00464 -0.00060 0.00455 1.96439 A22 1.88561 0.00034 0.00107 0.00219 0.00320 1.88882 A23 1.85513 -0.00005 0.00096 0.00024 0.00100 1.85614 A24 1.90972 -0.00001 0.00289 -0.00101 0.00257 1.91229 A25 1.95216 -0.00024 0.00650 -0.00150 0.00601 1.95817 A26 2.03640 -0.00035 -0.00450 -0.00017 -0.00951 2.02689 A27 1.92851 0.00028 0.00035 0.00033 0.00176 1.93028 A28 1.82166 0.00029 -0.01346 0.00257 -0.00899 1.81267 A29 1.90758 0.00001 -0.00037 0.00061 -0.00007 1.90751 A30 1.80802 0.00004 0.01137 -0.00171 0.01084 1.81886 A31 1.70104 0.00024 0.00578 -0.00202 0.00118 1.70222 A32 1.87821 -0.00053 -0.00392 0.00017 -0.00355 1.87466 A33 1.95850 0.00028 0.00577 -0.00043 0.00570 1.96420 A34 2.15555 -0.00026 0.01212 -0.00191 0.00488 2.16044 D1 -0.01443 0.00013 0.00145 -0.00003 0.00132 -0.01310 D2 3.12439 0.00003 -0.00046 0.00058 0.00002 3.12441 D3 3.13320 0.00011 0.00108 0.00059 0.00163 3.13483 D4 -0.01117 0.00000 -0.00083 0.00119 0.00033 -0.01085 D5 0.00446 -0.00004 -0.00237 0.00087 -0.00150 0.00296 D6 -3.13155 -0.00003 -0.00160 0.00066 -0.00088 -3.13243 D7 3.14002 -0.00002 -0.00200 0.00026 -0.00181 3.13821 D8 0.00401 -0.00001 -0.00123 0.00004 -0.00119 0.00282 D9 0.00603 -0.00008 0.00179 -0.00063 0.00125 0.00729 D10 3.13877 -0.00015 -0.00826 0.00167 -0.00681 3.13196 D11 -3.13278 0.00003 0.00370 -0.00124 0.00256 -3.13022 D12 -0.00005 -0.00005 -0.00635 0.00107 -0.00551 -0.00555 D13 0.01216 -0.00007 -0.00404 0.00044 -0.00360 0.00855 D14 -3.10085 -0.00020 -0.00411 0.00372 -0.00075 -3.10159 D15 -3.12055 0.00001 0.00610 -0.00186 0.00427 -3.11629 D16 0.04963 -0.00012 0.00603 0.00142 0.00712 0.05675 D17 1.77603 0.00011 0.07889 -0.01038 0.06860 1.84464 D18 -2.42496 0.00032 0.07439 -0.00812 0.06560 -2.35936 D19 -0.29716 0.00008 0.07028 -0.00955 0.06053 -0.23663 D20 -1.37449 0.00003 0.06873 -0.00806 0.06060 -1.31388 D21 0.70771 0.00024 0.06422 -0.00580 0.05760 0.76531 D22 2.83551 0.00000 0.06012 -0.00724 0.05253 2.88804 D23 -0.02221 0.00016 0.00317 0.00040 0.00347 -0.01874 D24 3.11956 0.00003 0.00147 0.00074 0.00210 3.12166 D25 3.09208 0.00030 0.00265 -0.00266 0.00024 3.09231 D26 -0.04934 0.00017 0.00095 -0.00232 -0.00113 -0.05047 D27 -2.51256 0.00010 -0.12207 0.01138 -0.10971 -2.62227 D28 -0.41724 0.00003 -0.13843 0.01350 -0.12408 -0.54132 D29 1.64125 0.00005 -0.12626 0.01139 -0.11506 1.52618 D30 0.65722 -0.00004 -0.12190 0.01457 -0.10670 0.55053 D31 2.75254 -0.00011 -0.13825 0.01669 -0.12107 2.63147 D32 -1.47216 -0.00009 -0.12608 0.01459 -0.11205 -1.58421 D33 0.01394 -0.00010 0.00006 -0.00107 -0.00091 0.01303 D34 -3.13323 -0.00011 -0.00070 -0.00085 -0.00153 -3.13476 D35 -3.12783 0.00002 0.00176 -0.00140 0.00045 -3.12738 D36 0.00818 0.00001 0.00099 -0.00119 -0.00016 0.00802 D37 -0.99444 -0.00021 -0.02138 -0.00198 -0.02249 -1.01692 D38 1.03377 0.00004 -0.01385 -0.00325 -0.01684 1.01693 D39 1.11863 -0.00016 -0.02201 -0.00175 -0.02352 1.09510 D40 -3.13635 0.00009 -0.01447 -0.00301 -0.01788 3.12895 D41 3.13127 -0.00004 -0.01887 -0.00080 -0.01921 3.11206 D42 -1.12370 0.00021 -0.01134 -0.00206 -0.01357 -1.13727 D43 -0.10914 -0.00002 0.18963 -0.02350 0.16605 0.05691 D44 2.05453 -0.00034 0.18447 -0.02354 0.16085 2.21538 D45 -2.23220 -0.00020 0.18338 -0.02256 0.16151 -2.07069 D46 0.73611 0.00019 -0.10941 0.01721 -0.09308 0.64303 D47 -1.22787 0.00058 -0.10970 0.01815 -0.09145 -1.31933 Item Value Threshold Converged? Maximum Force 0.000657 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.195599 0.001800 NO RMS Displacement 0.054868 0.001200 NO Predicted change in Energy=-1.651947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827848 -1.063947 0.079815 2 6 0 1.591339 -1.390593 0.637877 3 6 0 0.535049 -0.465425 0.610209 4 6 0 0.726206 0.792355 0.008130 5 6 0 1.967505 1.103287 -0.566819 6 6 0 3.016679 0.183874 -0.525210 7 1 0 -0.949925 -0.290592 2.154878 8 1 0 3.644919 -1.783315 0.110032 9 1 0 1.444063 -2.368239 1.093166 10 6 0 -0.787957 -0.809168 1.190907 11 6 0 -0.354671 1.832471 -0.001703 12 1 0 2.115906 2.068176 -1.050843 13 1 0 3.978631 0.435142 -0.967964 14 1 0 -0.292545 2.493350 -0.891314 15 16 0 -2.101488 -0.276894 0.025193 16 8 0 -1.700814 1.343299 -0.030984 17 8 0 -1.861420 -0.956222 -1.242191 18 1 0 -0.309483 2.451737 0.919412 19 1 0 -0.892138 -1.888721 1.397426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395380 0.000000 3 C 2.428265 1.404439 0.000000 4 C 2.804977 2.431110 1.407497 0.000000 5 C 2.419758 2.795036 2.428617 1.402879 0.000000 6 C 1.399561 2.421428 2.805219 2.429191 1.395642 7 H 4.378987 3.157422 2.149817 2.930992 4.226337 8 H 1.089040 2.156396 3.414426 3.894014 3.406510 9 H 2.154743 1.088472 2.163390 3.417890 3.883430 10 C 3.791237 2.510965 1.485165 2.501305 3.786774 11 C 4.303988 3.818921 2.538969 1.500078 2.498714 12 H 3.405209 3.884588 3.417211 2.163426 1.089639 13 H 2.160882 3.407521 3.893573 3.414474 2.156841 14 H 4.830560 4.579569 3.419624 2.177209 2.673088 15 S 4.992072 3.905467 2.707234 3.023150 4.337290 16 O 5.129902 4.331259 2.946472 2.489075 3.715010 17 O 4.873247 3.955360 3.068442 3.364020 4.399815 18 H 4.786210 4.296031 3.052650 2.157924 3.035107 19 H 4.031705 2.644372 2.163874 3.425981 4.581259 6 7 8 9 10 6 C 0.000000 7 H 4.810606 0.000000 8 H 2.160567 5.246161 0.000000 9 H 3.406691 3.342907 2.480415 0.000000 10 C 4.290273 1.106524 4.665580 2.724365 0.000000 11 C 3.789186 3.084244 5.392876 4.698951 2.930582 12 H 2.153666 5.023918 4.303428 4.972919 4.662293 13 H 1.088356 5.879583 2.488974 4.304792 5.378605 14 H 4.051996 4.178727 5.898829 5.530733 3.935442 15 S 5.168258 2.421124 5.941186 4.252672 1.835094 16 O 4.882957 2.830446 6.194551 4.992942 2.638075 17 O 5.060606 3.579659 5.729953 4.286479 2.663440 18 H 4.277089 3.075208 5.850475 5.131986 3.306985 19 H 4.824006 1.769489 4.717349 2.404235 1.104056 11 12 13 14 15 11 C 0.000000 12 H 2.694439 0.000000 13 H 4.654428 2.478591 0.000000 14 H 1.109968 2.450889 4.741839 0.000000 15 S 2.738889 4.944049 6.201710 3.433150 0.000000 16 O 1.432567 4.016580 5.827416 2.011470 1.669946 17 O 3.403808 5.000272 6.009766 3.805790 1.457869 18 H 1.110849 3.148259 5.100664 1.811283 3.384721 19 H 4.011696 5.540703 5.892351 4.979999 2.437937 16 17 18 19 16 O 0.000000 17 O 2.603961 0.000000 18 H 2.016852 4.323797 0.000000 19 H 3.624950 2.962539 4.405401 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 -2.839769 -0.909747 0.151101 2 6 0 -1.621301 -1.424828 -0.292872 3 6 0 -0.515924 -0.576682 -0.469614 4 6 0 -0.639659 0.796814 -0.188106 5 6 0 -1.863825 1.300950 0.275936 6 6 0 -2.961737 0.454677 0.437883 7 1 0 0.981252 -0.854450 -1.987185 8 1 0 -3.694987 -1.571530 0.280145 9 1 0 -1.526469 -2.489316 -0.499377 10 6 0 0.788042 -1.118297 -0.930091 11 6 0 0.496632 1.750858 -0.409187 12 1 0 -1.960571 2.359997 0.513367 13 1 0 -3.909837 0.854684 0.792311 14 1 0 0.468072 2.607568 0.295980 15 16 0 2.125135 -0.392549 0.096087 16 8 0 1.813804 1.212842 -0.242311 17 8 0 1.844168 -0.735622 1.484878 18 1 0 0.488391 2.133461 -1.452035 19 1 0 0.833471 -2.219857 -0.871428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9871301 0.7813396 0.6543300 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 344.3137579074 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.011153 0.002692 -0.000090 Ang= -1.31 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) = -0.772028513805E-01 A.U. after 16 cycles NFock= 15 Conv=0.62D-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 -0.000193915 -0.000039736 -0.000046015 2 6 0.000173765 -0.000197509 -0.000044418 3 6 -0.000010569 -0.000125863 0.000179929 4 6 0.000230989 0.000104610 0.000506867 5 6 0.000388126 0.000120607 -0.000160109 6 6 -0.000122429 0.000000617 -0.000082401 7 1 0.000125504 -0.000098807 -0.000000850 8 1 -0.000014201 -0.000006821 -0.000049489 9 1 0.000004288 0.000029197 0.000021138 10 6 -0.000283948 -0.000279761 0.000175893 11 6 0.000166231 0.000374779 -0.000642103 12 1 0.000016593 0.000012022 0.000068755 13 1 -0.000009670 -0.000036172 -0.000021857 14 1 0.000183240 0.000042932 -0.000276553 15 16 -0.000179918 -0.000183494 0.000022518 16 8 -0.000683180 0.000672897 0.000605857 17 8 0.000238405 -0.000535768 -0.000418583 18 1 -0.000084634 0.000264031 0.000140673 19 1 0.000055324 -0.000117764 0.000020748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000683180 RMS 0.000251297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908709 RMS 0.000208130 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.06D-04 DEPred=-1.65D-04 R=-6.43D-01 Trust test=-6.43D-01 RLast= 4.50D-01 DXMaxT set to 3.10D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00751 0.01447 0.01618 0.01850 Eigenvalues --- 0.01983 0.02089 0.02119 0.02120 0.02137 Eigenvalues --- 0.02582 0.04444 0.05935 0.06458 0.07113 Eigenvalues --- 0.07613 0.09511 0.10380 0.12303 0.12441 Eigenvalues --- 0.14628 0.15994 0.16000 0.16001 0.16004 Eigenvalues --- 0.21425 0.21765 0.22003 0.22654 0.23492 Eigenvalues --- 0.24445 0.24731 0.32348 0.32503 0.32887 Eigenvalues --- 0.33138 0.33206 0.34308 0.34871 0.34918 Eigenvalues --- 0.34999 0.35005 0.37445 0.39725 0.41452 Eigenvalues --- 0.43782 0.45087 0.45795 0.46231 0.57811 Eigenvalues --- 0.92245 Eigenvalue 1 is 6.05D-05 Eigenvector: D43 D45 D44 D28 D31 1 0.37889 0.37376 0.37093 -0.27492 -0.26484 D29 D32 D27 D30 D46 1 -0.25748 -0.24741 -0.24441 -0.23434 -0.22837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.94209718D-05. EnCoef did 1 forward-backward iterations Rare condition: small coef for last iteration: -0.136D+01 DidBck=T Rises=F En-DIIS coefs: 0.32376 0.00000 0.00000 0.00000 0.67624 Iteration 1 RMS(Cart)= 0.11450653 RMS(Int)= 0.24391783 Iteration 2 RMS(Cart)= 0.09683065 RMS(Int)= 0.17410617 Iteration 3 RMS(Cart)= 0.06958377 RMS(Int)= 0.10998272 Iteration 4 RMS(Cart)= 0.06655686 RMS(Int)= 0.05549084 Iteration 5 RMS(Cart)= 0.03824870 RMS(Int)= 0.03360466 Iteration 6 RMS(Cart)= 0.00707427 RMS(Int)= 0.03318718 Iteration 7 RMS(Cart)= 0.00023508 RMS(Int)= 0.03318680 Iteration 8 RMS(Cart)= 0.00001030 RMS(Int)= 0.03318680 Iteration 9 RMS(Cart)= 0.00000069 RMS(Int)= 0.03318680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00037 -0.00866 -0.00053 2.63636 R2 2.64479 0.00003 0.00010 -0.00050 0.01241 2.65719 R3 2.05799 -0.00001 0.00005 -0.00075 -0.00071 2.05728 R4 2.65401 0.00011 0.00026 0.01343 0.00953 2.66353 R5 2.05691 -0.00002 -0.00007 0.00094 0.00087 2.05778 R6 2.65978 0.00056 0.00064 -0.00384 -0.01113 2.64866 R7 2.80655 0.00011 0.00056 0.00526 0.03835 2.84491 R8 2.65106 0.00032 0.00057 0.01703 0.00913 2.66018 R9 2.83474 0.00059 0.00092 0.01981 -0.00652 2.82821 R10 2.63738 -0.00007 -0.00030 -0.00860 -0.00465 2.63273 R11 2.05912 -0.00002 -0.00012 0.00054 0.00042 2.05954 R12 2.05669 -0.00001 0.00003 0.00008 0.00010 2.05680 R13 2.09103 -0.00007 -0.00070 0.00427 0.00357 2.09460 R14 3.46782 0.00014 0.00154 -0.03625 -0.00856 3.45926 R15 2.08636 0.00011 -0.00012 0.00576 0.00564 2.09200 R16 2.09753 0.00026 0.00047 0.00227 0.00274 2.10027 R17 2.70716 0.00073 0.00190 -0.00975 -0.03727 2.66989 R18 2.09920 0.00026 0.00010 0.00283 0.00293 2.10213 R19 3.15574 0.00091 0.00235 0.01826 0.00786 3.16360 R20 2.75497 0.00065 0.00102 0.01322 0.01425 2.76922 A1 2.09574 0.00012 0.00021 -0.00807 -0.00165 2.09409 A2 2.09338 -0.00005 0.00009 0.00597 0.00296 2.09634 A3 2.09405 -0.00007 -0.00030 0.00211 -0.00129 2.09276 A4 2.09947 -0.00002 -0.00019 0.01723 0.00589 2.10537 A5 2.09144 0.00002 0.00030 -0.00681 -0.00096 2.09049 A6 2.09226 0.00000 -0.00011 -0.01039 -0.00494 2.08732 A7 2.08858 -0.00001 0.00020 -0.00738 -0.00935 2.07923 A8 2.10577 -0.00018 -0.00029 -0.07543 -0.02868 2.07709 A9 2.08871 0.00019 0.00000 0.08345 0.03789 2.12660 A10 2.08696 -0.00014 -0.00032 -0.01458 0.00982 2.09678 A11 2.12300 0.00025 0.00092 0.11949 0.01453 2.13753 A12 2.07281 -0.00010 -0.00041 -0.10397 -0.02405 2.04876 A13 2.10242 -0.00005 -0.00005 0.01826 -0.00149 2.10093 A14 2.09303 0.00002 -0.00010 -0.01046 -0.00072 2.09231 A15 2.08773 0.00003 0.00015 -0.00779 0.00220 2.08992 A16 2.09302 0.00010 0.00023 -0.00520 -0.00305 2.08997 A17 2.09550 -0.00007 -0.00037 0.00084 -0.00049 2.09501 A18 2.09465 -0.00003 0.00014 0.00438 0.00355 2.09820 A19 1.94180 -0.00001 0.00085 -0.03069 -0.03399 1.90781 A20 1.89877 -0.00031 -0.00541 0.08515 0.05960 1.95837 A21 1.96439 0.00007 0.00091 -0.02687 -0.01196 1.95243 A22 1.88882 0.00024 0.00200 -0.01504 -0.00967 1.87915 A23 1.85614 -0.00005 -0.00012 -0.00583 -0.00871 1.84742 A24 1.91229 0.00009 0.00202 -0.00925 0.00161 1.91390 A25 1.95817 -0.00013 -0.00142 -0.05635 -0.04080 1.91737 A26 2.02689 -0.00027 -0.00107 0.08311 -0.08346 1.94344 A27 1.93028 0.00020 0.00247 -0.00359 0.05611 1.98639 A28 1.81267 0.00024 0.00099 0.06077 0.11149 1.92416 A29 1.90751 -0.00002 0.00024 0.00030 -0.00781 1.89970 A30 1.81886 -0.00001 -0.00125 -0.08503 -0.02991 1.78895 A31 1.70222 0.00045 -0.00139 -0.01946 -0.11201 1.59020 A32 1.87466 -0.00040 -0.00252 0.01477 0.00175 1.87641 A33 1.96420 0.00010 0.00405 -0.02167 -0.00664 1.95756 A34 2.16044 -0.00031 -0.00170 -0.02449 -0.18448 1.97595 D1 -0.01310 0.00007 0.00343 0.01206 0.01585 0.00274 D2 3.12441 0.00000 0.00343 0.01868 0.02347 -3.13531 D3 3.13483 0.00007 0.00377 0.00958 0.01299 -3.13537 D4 -0.01085 0.00000 0.00377 0.01619 0.02062 0.00977 D5 0.00296 -0.00002 -0.00216 -0.00200 -0.00486 -0.00190 D6 -3.13243 0.00000 -0.00148 -0.00519 -0.00707 -3.13950 D7 3.13821 -0.00002 -0.00250 0.00050 -0.00200 3.13622 D8 0.00282 0.00000 -0.00182 -0.00269 -0.00421 -0.00139 D9 0.00729 -0.00005 -0.00032 -0.01083 -0.01021 -0.00293 D10 3.13196 -0.00016 -0.00551 0.03351 0.03105 -3.12018 D11 -3.13022 0.00002 -0.00032 -0.01746 -0.01783 3.13513 D12 -0.00555 -0.00008 -0.00551 0.02688 0.02343 0.01788 D13 0.00855 -0.00003 -0.00403 -0.00056 -0.00627 0.00228 D14 -3.10159 -0.00022 -0.01350 -0.03402 -0.05402 3.12757 D15 -3.11629 0.00008 0.00111 -0.04291 -0.04808 3.11882 D16 0.05675 -0.00011 -0.00836 -0.07638 -0.09584 -0.03908 D17 1.84464 0.00004 0.01526 -0.40005 -0.38282 1.46182 D18 -2.35936 0.00013 0.01481 -0.38313 -0.37869 -2.73805 D19 -0.23663 0.00007 0.01420 -0.35308 -0.34184 -0.57847 D20 -1.31388 -0.00007 0.01007 -0.35659 -0.34086 -1.65474 D21 0.76531 0.00002 0.00963 -0.33967 -0.33674 0.42857 D22 2.88804 -0.00004 0.00902 -0.30962 -0.29989 2.58815 D23 -0.01874 0.00008 0.00532 0.01052 0.01725 -0.00149 D24 3.12166 -0.00001 0.00538 0.01982 0.02564 -3.13588 D25 3.09231 0.00028 0.01453 0.04702 0.06328 -3.12759 D26 -0.05047 0.00018 0.01460 0.05631 0.07167 0.02120 D27 -2.62227 0.00013 0.00652 0.78155 0.81399 -1.80828 D28 -0.54132 0.00015 0.00593 0.88001 0.86979 0.32847 D29 1.52618 0.00010 0.00543 0.82335 0.81371 2.33989 D30 0.55053 -0.00006 -0.00288 0.74683 0.76691 1.31744 D31 2.63147 -0.00004 -0.00347 0.84529 0.82271 -2.82900 D32 -1.58421 -0.00009 -0.00397 0.78862 0.76663 -0.81758 D33 0.01303 -0.00006 -0.00223 -0.00928 -0.01175 0.00128 D34 -3.13476 -0.00008 -0.00292 -0.00611 -0.00955 3.13888 D35 -3.12738 0.00003 -0.00229 -0.01855 -0.02013 3.13568 D36 0.00802 0.00002 -0.00298 -0.01537 -0.01793 -0.00991 D37 -1.01692 -0.00006 -0.00875 0.07829 0.09993 -0.91699 D38 1.01693 0.00012 -0.00567 0.05103 0.05027 1.06720 D39 1.09510 -0.00011 -0.00972 0.08235 0.08792 1.18303 D40 3.12895 0.00007 -0.00664 0.05509 0.03826 -3.11597 D41 3.11206 0.00001 -0.00766 0.06218 0.07317 -3.09795 D42 -1.13727 0.00019 -0.00457 0.03492 0.02351 -1.11376 D43 0.05691 -0.00007 -0.00707 -1.21266 -1.16415 -1.10723 D44 2.21538 -0.00022 -0.00881 -1.18697 -1.18978 1.02560 D45 -2.07069 -0.00015 -0.00864 -1.19574 -1.16673 3.04577 D46 0.64303 0.00011 0.00887 0.73084 0.67830 1.32133 D47 -1.31933 0.00030 0.01114 0.73079 0.73055 -0.58878 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 1.460949 0.001800 NO RMS Displacement 0.348020 0.001200 NO Predicted change in Energy=-8.094014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.885267 -1.022702 0.178912 2 6 0 1.624331 -1.397451 0.643567 3 6 0 0.531301 -0.512817 0.546901 4 6 0 0.726819 0.753912 -0.020265 5 6 0 2.000248 1.130072 -0.487731 6 6 0 3.075254 0.249365 -0.389366 7 1 0 -0.844342 -0.746737 2.175227 8 1 0 3.722357 -1.714845 0.252489 9 1 0 1.482302 -2.381175 1.088412 10 6 0 -0.806833 -0.944166 1.085183 11 6 0 -0.383974 1.744790 -0.175797 12 1 0 2.148780 2.118073 -0.923145 13 1 0 4.058190 0.541895 -0.753924 14 1 0 -0.716892 1.775426 -1.235737 15 16 0 -2.191480 -0.033554 0.307688 16 8 0 -1.472425 1.434262 0.669764 17 8 0 -2.160017 -0.325230 -1.128055 18 1 0 -0.115160 2.775042 0.146311 19 1 0 -0.966022 -2.033585 0.969580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395099 0.000000 3 C 2.436505 1.409480 0.000000 4 C 2.802664 2.423749 1.401609 0.000000 5 C 2.421179 2.794552 2.434616 1.407708 0.000000 6 C 1.406126 2.425723 2.815886 2.430216 1.393182 7 H 4.239270 2.977206 2.144424 3.088799 4.324979 8 H 1.088666 2.157636 3.422628 3.891324 3.406924 9 H 2.154287 1.088932 2.165271 3.410087 3.883471 10 C 3.802513 2.512181 1.505461 2.541176 3.828346 11 C 4.297996 3.818157 2.541026 1.496627 2.481874 12 H 3.409019 3.884397 3.420359 2.167510 1.089859 13 H 2.166540 3.411409 3.904293 3.417782 2.156834 14 H 4.775595 4.368095 3.157823 2.145965 2.891168 15 S 5.173815 4.066133 2.774969 3.040415 4.422364 16 O 5.026638 4.196330 2.796629 2.403267 3.673117 17 O 5.258282 4.313884 3.175510 3.274992 4.453732 18 H 4.840091 4.547833 3.374671 2.195824 2.753704 19 H 4.059491 2.687169 2.175630 3.408173 4.575067 6 7 8 9 10 6 C 0.000000 7 H 4.788798 0.000000 8 H 2.165373 5.048652 0.000000 9 H 3.411901 3.043982 2.482058 0.000000 10 C 4.320812 1.108413 4.669142 2.702803 0.000000 11 C 3.774674 3.456437 5.386507 4.701574 2.999894 12 H 2.152985 5.173569 4.306915 4.973308 4.705990 13 H 1.088411 5.854512 2.493697 4.309726 5.409172 14 H 4.174396 4.244081 5.839841 5.245518 3.576443 15 S 5.320189 2.410624 6.148434 4.429168 1.830563 16 O 4.817377 2.723539 6.089069 4.843887 2.504498 17 O 5.318260 3.580550 6.199940 4.733511 2.666948 18 H 4.104234 4.129301 5.907359 5.479600 3.897743 19 H 4.836373 1.767588 4.753599 2.475728 1.107040 11 12 13 14 15 11 C 0.000000 12 H 2.666967 0.000000 13 H 4.638319 2.481696 0.000000 14 H 1.111416 2.902964 4.955315 0.000000 15 S 2.581345 4.998230 6.365259 2.798031 0.000000 16 O 1.412843 4.014734 5.780217 2.078018 1.674104 17 O 2.888963 4.957565 6.289513 2.550875 1.465409 18 H 1.112400 2.588584 4.818113 1.808693 3.496478 19 H 3.990837 5.524551 5.903072 4.408407 2.437206 16 17 18 19 16 O 0.000000 17 O 2.607825 0.000000 18 H 1.978348 3.926466 0.000000 19 H 3.517428 2.957055 4.952235 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 -2.950345 -0.833900 0.132907 2 6 0 -1.719553 -1.441635 -0.116312 3 6 0 -0.547691 -0.667670 -0.236113 4 6 0 -0.633530 0.725157 -0.105073 5 6 0 -1.876691 1.336172 0.145634 6 6 0 -3.030187 0.563854 0.263664 7 1 0 0.845333 -1.519971 -1.625942 8 1 0 -3.849270 -1.440338 0.229659 9 1 0 -1.662518 -2.523844 -0.222819 10 6 0 0.756452 -1.358700 -0.532931 11 6 0 0.564780 1.616623 -0.201154 12 1 0 -1.939494 2.419990 0.241480 13 1 0 -3.989653 1.038724 0.460036 14 1 0 0.867794 1.952530 0.814028 15 16 0 2.200931 -0.369602 0.001976 16 8 0 1.641558 0.963735 -0.841789 17 8 0 2.098579 -0.188594 1.452556 18 1 0 0.408784 2.511031 -0.843909 19 1 0 0.803625 -2.365030 -0.074007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1709495 0.7487988 0.6344045 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 344.8998953544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997184 0.073952 -0.012321 0.001770 Ang= 8.60 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) = -0.741500131169E-01 A.U. after 19 cycles NFock= 18 Conv=0.33D-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 -0.001621564 0.003622048 -0.001390069 2 6 -0.000103238 0.001006464 -0.000138998 3 6 -0.006060295 -0.005806197 0.003636946 4 6 0.009176509 0.001280185 -0.000806136 5 6 0.000189835 -0.001978945 0.001282716 6 6 -0.000835801 -0.004195975 0.001434328 7 1 -0.000082467 0.000599447 -0.000138651 8 1 -0.000225878 0.000301361 0.000093072 9 1 0.000107743 0.000211568 -0.000444135 10 6 0.006434059 -0.004944918 -0.003252250 11 6 0.007634635 0.009616294 -0.003705827 12 1 -0.000311490 -0.000548514 -0.000098999 13 1 -0.000255037 -0.000260316 0.000312038 14 1 -0.001488768 0.001368792 -0.001429356 15 16 -0.002857305 -0.017424235 0.006910828 16 8 -0.012265478 0.013919515 -0.000952713 17 8 -0.000717964 0.003113583 -0.000165638 18 1 0.001892401 -0.001096884 -0.000216266 19 1 0.001390104 0.001216727 -0.000930889 ------------------------------------------------------------------- Cartesian Forces: Max 0.017424235 RMS 0.004563982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013923077 RMS 0.002954325 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 7 5 DE= 3.16D-03 DEPred=-8.09D-03 R=-3.90D-01 Trust test=-3.90D-01 RLast= 2.71D+00 DXMaxT set to 1.55D-01 ITU= -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51910. Iteration 1 RMS(Cart)= 0.09267204 RMS(Int)= 0.06888805 Iteration 2 RMS(Cart)= 0.06290839 RMS(Int)= 0.01319040 Iteration 3 RMS(Cart)= 0.01299253 RMS(Int)= 0.00614386 Iteration 4 RMS(Cart)= 0.00021893 RMS(Int)= 0.00614106 Iteration 5 RMS(Cart)= 0.00000097 RMS(Int)= 0.00614106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63636 -0.00266 -0.00023 0.00000 -0.00169 2.63466 R2 2.65719 -0.00500 -0.00650 0.00000 -0.00875 2.64844 R3 2.05728 -0.00036 0.00028 0.00000 0.00028 2.05756 R4 2.66353 -0.00230 -0.00400 0.00000 -0.00323 2.66030 R5 2.05778 -0.00039 -0.00037 0.00000 -0.00037 2.05742 R6 2.64866 0.00673 0.00568 0.00000 0.00732 2.65598 R7 2.84491 -0.00604 -0.01930 0.00000 -0.02444 2.82047 R8 2.66018 -0.00147 -0.00356 0.00000 -0.00211 2.65807 R9 2.82821 0.00989 0.00482 0.00000 0.00919 2.83741 R10 2.63273 -0.00041 0.00190 0.00000 0.00111 2.63385 R11 2.05954 -0.00050 -0.00014 0.00000 -0.00014 2.05940 R12 2.05680 -0.00040 -0.00007 0.00000 -0.00007 2.05673 R13 2.09460 -0.00003 -0.00130 0.00000 -0.00130 2.09330 R14 3.45926 0.00129 0.00172 0.00000 -0.00211 3.45715 R15 2.09200 -0.00130 -0.00228 0.00000 -0.00228 2.08972 R16 2.10027 0.00185 -0.00130 0.00000 -0.00130 2.09897 R17 2.66989 0.01390 0.01801 0.00000 0.02319 2.69307 R18 2.10213 -0.00062 -0.00126 0.00000 -0.00126 2.10088 R19 3.16360 0.01392 -0.00332 0.00000 -0.00237 3.16123 R20 2.76922 -0.00047 -0.00673 0.00000 -0.00673 2.76250 A1 2.09409 0.00102 0.00033 0.00000 -0.00071 2.09338 A2 2.09634 -0.00048 -0.00121 0.00000 -0.00069 2.09565 A3 2.09276 -0.00054 0.00087 0.00000 0.00139 2.09415 A4 2.10537 0.00061 -0.00179 0.00000 0.00026 2.10563 A5 2.09049 -0.00044 -0.00011 0.00000 -0.00114 2.08935 A6 2.08732 -0.00017 0.00191 0.00000 0.00088 2.08820 A7 2.07923 -0.00059 0.00414 0.00000 0.00426 2.08349 A8 2.07709 -0.00435 0.00958 0.00000 0.00093 2.07802 A9 2.12660 0.00494 -0.01360 0.00000 -0.00495 2.12165 A10 2.09678 -0.00251 -0.00596 0.00000 -0.01010 2.08668 A11 2.13753 0.00020 0.00027 0.00000 0.01861 2.15614 A12 2.04876 0.00230 0.00557 0.00000 -0.00843 2.04033 A13 2.10093 0.00063 0.00197 0.00000 0.00537 2.10630 A14 2.09231 -0.00049 -0.00024 0.00000 -0.00193 2.09038 A15 2.08992 -0.00014 -0.00172 0.00000 -0.00342 2.08650 A16 2.08997 0.00084 0.00120 0.00000 0.00084 2.09082 A17 2.09501 -0.00065 0.00040 0.00000 0.00058 2.09559 A18 2.09820 -0.00019 -0.00160 0.00000 -0.00142 2.09677 A19 1.90781 -0.00092 0.01481 0.00000 0.01535 1.92316 A20 1.95837 0.00144 -0.02253 0.00000 -0.01897 1.93939 A21 1.95243 -0.00092 0.00385 0.00000 0.00156 1.95399 A22 1.87915 -0.00093 0.00336 0.00000 0.00374 1.88289 A23 1.84742 0.00078 0.00400 0.00000 0.00443 1.85185 A24 1.91390 0.00048 -0.00217 0.00000 -0.00464 1.90926 A25 1.91737 0.00013 0.01806 0.00000 0.01168 1.92906 A26 1.94344 -0.00357 0.04826 0.00000 0.07944 2.02287 A27 1.98639 0.00105 -0.03004 0.00000 -0.03825 1.94815 A28 1.92416 0.00070 -0.05321 0.00000 -0.06271 1.86145 A29 1.89970 -0.00030 0.00409 0.00000 0.00611 1.90581 A30 1.78895 0.00215 0.00990 0.00000 -0.00041 1.78854 A31 1.59020 0.00321 0.05753 0.00000 0.07428 1.66448 A32 1.87641 0.00012 0.00093 0.00000 0.00201 1.87842 A33 1.95756 -0.00410 0.00049 0.00000 -0.00131 1.95625 A34 1.97595 0.00051 0.09323 0.00000 0.12670 2.10266 D1 0.00274 -0.00007 -0.00891 0.00000 -0.00885 -0.00611 D2 -3.13531 -0.00022 -0.01219 0.00000 -0.01256 3.13532 D3 -3.13537 -0.00003 -0.00759 0.00000 -0.00738 3.14043 D4 0.00977 -0.00018 -0.01087 0.00000 -0.01109 -0.00132 D5 -0.00190 0.00004 0.00330 0.00000 0.00358 0.00168 D6 -3.13950 0.00008 0.00413 0.00000 0.00411 -3.13539 D7 3.13622 0.00000 0.00197 0.00000 0.00211 3.13833 D8 -0.00139 0.00004 0.00280 0.00000 0.00265 0.00126 D9 -0.00293 -0.00001 0.00465 0.00000 0.00410 0.00117 D10 -3.12018 -0.00016 -0.01258 0.00000 -0.01346 -3.13364 D11 3.13513 0.00014 0.00793 0.00000 0.00780 -3.14026 D12 0.01788 -0.00001 -0.00931 0.00000 -0.00976 0.00812 D13 0.00228 0.00012 0.00512 0.00000 0.00579 0.00808 D14 3.12757 -0.00081 0.02843 0.00000 0.03047 -3.12514 D15 3.11882 0.00015 0.02274 0.00000 0.02389 -3.14048 D16 -0.03908 -0.00079 0.04605 0.00000 0.04858 0.00949 D17 1.46182 0.00010 0.16311 0.00000 0.16329 1.62511 D18 -2.73805 -0.00076 0.16253 0.00000 0.16600 -2.57205 D19 -0.57847 0.00027 0.14603 0.00000 0.14704 -0.43143 D20 -1.65474 0.00003 0.14548 0.00000 0.14520 -1.50954 D21 0.42857 -0.00083 0.14490 0.00000 0.14791 0.57648 D22 2.58815 0.00020 0.12840 0.00000 0.12895 2.71710 D23 -0.00149 -0.00016 -0.01075 0.00000 -0.01109 -0.01258 D24 -3.13588 -0.00044 -0.01440 0.00000 -0.01430 3.13301 D25 -3.12759 0.00075 -0.03297 0.00000 -0.03441 3.12118 D26 0.02120 0.00047 -0.03662 0.00000 -0.03762 -0.01642 D27 -1.80828 0.00168 -0.36559 0.00000 -0.36991 -2.17818 D28 0.32847 0.00025 -0.38710 0.00000 -0.38666 -0.05819 D29 2.33989 0.00124 -0.36267 0.00000 -0.35962 1.98027 D30 1.31744 0.00073 -0.34272 0.00000 -0.34586 0.97158 D31 -2.82900 -0.00071 -0.36422 0.00000 -0.36261 3.09158 D32 -0.81758 0.00029 -0.33979 0.00000 -0.33557 -1.15315 D33 0.00128 0.00008 0.00657 0.00000 0.00641 0.00769 D34 3.13888 0.00004 0.00575 0.00000 0.00588 -3.13843 D35 3.13568 0.00036 0.01021 0.00000 0.00962 -3.13789 D36 -0.00991 0.00031 0.00939 0.00000 0.00909 -0.00082 D37 -0.91699 0.00276 -0.04020 0.00000 -0.04533 -0.96232 D38 1.06720 -0.00044 -0.01735 0.00000 -0.01856 1.04864 D39 1.18303 0.00189 -0.03343 0.00000 -0.03545 1.14758 D40 -3.11597 -0.00131 -0.01058 0.00000 -0.00868 -3.12465 D41 -3.09795 0.00255 -0.02801 0.00000 -0.03061 -3.12856 D42 -1.11376 -0.00064 -0.00516 0.00000 -0.00384 -1.11760 D43 -1.10723 0.00571 0.51811 0.00000 0.51337 -0.59386 D44 1.02560 0.00392 0.53412 0.00000 0.53625 1.56185 D45 3.04577 0.00498 0.52180 0.00000 0.51774 -2.71967 D46 1.32133 -0.00470 -0.30379 0.00000 -0.29458 1.02676 D47 -0.58878 -0.00557 -0.33175 0.00000 -0.33032 -0.91910 Item Value Threshold Converged? Maximum Force 0.013923 0.000450 NO RMS Force 0.002954 0.000300 NO Maximum Displacement 0.711435 0.001800 NO RMS Displacement 0.158567 0.001200 NO Predicted change in Energy=-3.798123D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.860139 -1.040330 0.139622 2 6 0 1.609364 -1.394263 0.643703 3 6 0 0.528339 -0.494922 0.577417 4 6 0 0.718501 0.769903 -0.005194 5 6 0 1.981179 1.113504 -0.521020 6 6 0 3.047335 0.218877 -0.446499 7 1 0 -0.883628 -0.570582 2.188781 8 1 0 3.690081 -1.742789 0.196734 9 1 0 1.466646 -2.375664 1.092961 10 6 0 -0.792593 -0.906575 1.137172 11 6 0 -0.362000 1.807577 -0.106321 12 1 0 2.130348 2.090254 -0.980740 13 1 0 4.021377 0.495109 -0.845865 14 1 0 -0.494189 2.130728 -1.160749 15 16 0 -2.170265 -0.164796 0.189200 16 8 0 -1.648371 1.414831 0.364791 17 8 0 -2.058297 -0.630315 -1.192017 18 1 0 -0.136808 2.696097 0.522786 19 1 0 -0.909454 -2.006069 1.155254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394204 0.000000 3 C 2.434425 1.407772 0.000000 4 C 2.807940 2.428645 1.405482 0.000000 5 C 2.418268 2.789932 2.429885 1.406589 0.000000 6 C 1.401493 2.420438 2.811273 2.433484 1.393772 7 H 4.293659 3.046428 2.143798 3.029397 4.287923 8 H 1.088813 2.156534 3.420337 3.896753 3.404986 9 H 2.152625 1.088737 2.164115 3.414711 3.878656 10 C 3.788858 2.500149 1.492529 2.529621 3.811054 11 C 4.307348 3.834135 2.561583 1.501492 2.478749 12 H 3.404169 3.879703 3.417225 2.165255 1.089787 13 H 2.162691 3.406809 3.899642 3.419244 2.156466 14 H 4.795633 4.484032 3.310714 2.158187 2.751625 15 S 5.106269 4.000470 2.746299 3.042436 4.401471 16 O 5.138597 4.310642 2.903521 2.480908 3.748212 17 O 5.111984 4.171956 3.136863 3.328628 4.450674 18 H 4.805143 4.449133 3.260063 2.172681 2.842534 19 H 4.021690 2.642052 2.164419 3.420950 4.571367 6 7 8 9 10 6 C 0.000000 7 H 4.797959 0.000000 8 H 2.162176 5.124562 0.000000 9 H 3.405901 3.159577 2.479399 0.000000 10 C 4.303452 1.107727 4.655969 2.695243 0.000000 11 C 3.776672 3.345928 5.395953 4.720353 3.016341 12 H 2.151355 5.119567 4.302491 4.968416 4.691495 13 H 1.088373 5.865479 2.490975 4.304304 5.391795 14 H 4.087507 4.320659 5.861315 5.406631 3.820301 15 S 5.270168 2.412141 6.069084 4.351074 1.829446 16 O 4.913059 2.802434 6.204666 4.959981 2.591883 17 O 5.229187 3.579555 6.017481 4.548911 2.665230 18 H 4.149084 3.742255 5.869847 5.349666 3.713055 19 H 4.813749 1.769030 4.705721 2.405480 1.105835 11 12 13 14 15 11 C 0.000000 12 H 2.656373 0.000000 13 H 4.635029 2.477633 0.000000 14 H 1.110729 2.631014 4.812976 0.000000 15 S 2.692101 4.994926 6.312152 3.146589 0.000000 16 O 1.425113 4.067600 5.870061 2.042528 1.672849 17 O 3.162195 4.999088 6.192643 3.173448 1.461850 18 H 1.111736 2.787048 4.899802 1.811534 3.525753 19 H 4.054032 5.530166 5.879920 4.759140 2.431706 16 17 18 19 16 O 0.000000 17 O 2.602750 0.000000 18 H 1.987821 4.206862 0.000000 19 H 3.587950 2.953341 4.807012 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 -2.910612 -0.871288 0.138547 2 6 0 -1.681659 -1.436787 -0.198630 3 6 0 -0.536531 -0.630858 -0.343486 4 6 0 -0.640043 0.756454 -0.143413 5 6 0 -1.881862 1.316164 0.207451 6 6 0 -3.011660 0.511427 0.343665 7 1 0 0.894183 -1.251175 -1.814586 8 1 0 -3.790573 -1.503264 0.247124 9 1 0 -1.606208 -2.512113 -0.351369 10 6 0 0.758957 -1.272013 -0.715341 11 6 0 0.514492 1.704638 -0.293322 12 1 0 -1.964286 2.390409 0.371276 13 1 0 -3.968784 0.954299 0.612612 14 1 0 0.652043 2.300494 0.633907 15 16 0 2.172007 -0.390142 0.041273 16 8 0 1.775381 1.108783 -0.586690 17 8 0 2.000127 -0.441216 1.492084 18 1 0 0.369051 2.394494 -1.152916 19 1 0 0.791898 -2.337832 -0.422400 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0762709 0.7571247 0.6364082 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 343.8964661307 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999609 0.027595 -0.004456 0.000674 Ang= 3.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999401 -0.034099 0.005762 -0.000992 Ang= -3.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776527449368E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-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 -0.000528588 0.000883162 -0.000443291 2 6 -0.000025244 0.000318439 -0.000125393 3 6 -0.001824928 -0.001034750 0.000608151 4 6 0.001915176 -0.000580697 0.002067517 5 6 -0.000026031 -0.000354323 0.000571365 6 6 -0.000333045 -0.001153866 0.000251744 7 1 -0.000069106 0.000291079 0.000069465 8 1 -0.000067722 0.000079435 0.000028272 9 1 0.000031691 0.000015404 -0.000134890 10 6 0.002003756 -0.000650013 -0.001298694 11 6 0.000708635 0.001533136 -0.002168573 12 1 -0.000104765 -0.000119581 -0.000073659 13 1 -0.000076866 -0.000059221 0.000080683 14 1 -0.000353577 0.000422114 -0.000737435 15 16 0.000534094 -0.004145842 0.001276430 16 8 -0.002231749 0.003879138 0.000240805 17 8 -0.000207774 0.000606830 -0.000110061 18 1 0.000286684 -0.000194352 0.000247110 19 1 0.000369360 0.000263908 -0.000349547 ------------------------------------------------------------------- Cartesian Forces: Max 0.004145842 RMS 0.001117666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003591294 RMS 0.000722261 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 8 ITU= 0 -1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00028 0.00866 0.01597 0.01620 0.01724 Eigenvalues --- 0.02012 0.02086 0.02119 0.02120 0.02134 Eigenvalues --- 0.02518 0.04399 0.05873 0.06565 0.07097 Eigenvalues --- 0.07570 0.09838 0.10704 0.12175 0.12358 Eigenvalues --- 0.15452 0.15994 0.16000 0.16003 0.16008 Eigenvalues --- 0.20382 0.21733 0.22001 0.22686 0.23077 Eigenvalues --- 0.24280 0.24713 0.32494 0.32552 0.32892 Eigenvalues --- 0.33161 0.33229 0.34856 0.34901 0.34919 Eigenvalues --- 0.34998 0.35005 0.38370 0.39560 0.41447 Eigenvalues --- 0.43924 0.45746 0.46105 0.46436 0.50189 Eigenvalues --- 0.91974 RFO step: Lambda=-1.85424898D-04 EMin= 2.75959282D-04 Quartic linear search produced a step of -0.10251. Iteration 1 RMS(Cart)= 0.01830638 RMS(Int)= 0.00053033 Iteration 2 RMS(Cart)= 0.00028548 RMS(Int)= 0.00048324 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00048324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63466 -0.00087 0.00013 -0.00157 -0.00156 2.63310 R2 2.64844 -0.00140 -0.00039 -0.00147 -0.00203 2.64641 R3 2.05756 -0.00010 0.00003 -0.00022 -0.00019 2.05737 R4 2.66030 -0.00066 -0.00046 -0.00040 -0.00080 2.65950 R5 2.05742 -0.00007 -0.00003 -0.00004 -0.00008 2.05734 R6 2.65598 0.00040 0.00037 -0.00256 -0.00209 2.65388 R7 2.82047 -0.00284 -0.00131 -0.00425 -0.00599 2.81448 R8 2.65807 -0.00048 -0.00049 -0.00050 -0.00086 2.65720 R9 2.83741 0.00248 0.00001 0.00321 0.00355 2.84096 R10 2.63385 -0.00018 0.00026 -0.00084 -0.00063 2.63321 R11 2.05940 -0.00009 -0.00001 -0.00014 -0.00015 2.05924 R12 2.05673 -0.00011 -0.00001 -0.00019 -0.00020 2.05653 R13 2.09330 0.00016 -0.00012 0.00079 0.00067 2.09397 R14 3.45715 -0.00033 0.00056 -0.00263 -0.00240 3.45475 R15 2.08972 -0.00031 -0.00022 -0.00041 -0.00063 2.08910 R16 2.09897 0.00086 -0.00012 0.00235 0.00222 2.10120 R17 2.69307 0.00235 0.00118 0.00110 0.00271 2.69579 R18 2.10088 0.00004 -0.00012 0.00027 0.00015 2.10102 R19 3.16123 0.00359 -0.00041 0.00730 0.00702 3.16825 R20 2.76250 -0.00011 -0.00064 0.00107 0.00043 2.76292 A1 2.09338 0.00010 0.00014 -0.00052 -0.00047 2.09291 A2 2.09565 -0.00005 -0.00017 0.00045 0.00033 2.09598 A3 2.09415 -0.00005 0.00003 0.00007 0.00015 2.09429 A4 2.10563 0.00008 -0.00038 0.00077 0.00054 2.10617 A5 2.08935 -0.00009 0.00009 -0.00042 -0.00041 2.08894 A6 2.08820 0.00001 0.00029 -0.00034 -0.00013 2.08807 A7 2.08349 0.00015 0.00038 0.00001 0.00042 2.08391 A8 2.07802 -0.00100 0.00180 -0.00551 -0.00437 2.07366 A9 2.12165 0.00084 -0.00218 0.00548 0.00392 2.12557 A10 2.08668 -0.00068 -0.00014 -0.00070 -0.00118 2.08550 A11 2.15614 0.00081 -0.00185 0.00428 0.00378 2.15992 A12 2.04033 -0.00012 0.00196 -0.00345 -0.00261 2.03773 A13 2.10630 0.00020 -0.00016 0.00083 0.00094 2.10724 A14 2.09038 -0.00016 0.00015 -0.00089 -0.00088 2.08950 A15 2.08650 -0.00004 0.00001 0.00007 -0.00006 2.08644 A16 2.09082 0.00014 0.00015 -0.00033 -0.00021 2.09060 A17 2.09559 -0.00012 0.00002 -0.00019 -0.00015 2.09543 A18 2.09677 -0.00002 -0.00017 0.00052 0.00036 2.09714 A19 1.92316 0.00011 0.00135 -0.00281 -0.00140 1.92176 A20 1.93939 0.00005 -0.00250 0.00629 0.00405 1.94344 A21 1.95399 -0.00040 0.00060 -0.00325 -0.00284 1.95116 A22 1.88289 -0.00024 0.00028 -0.00243 -0.00215 1.88074 A23 1.85185 0.00023 0.00034 0.00163 0.00200 1.85385 A24 1.90926 0.00027 0.00005 0.00033 0.00022 1.90948 A25 1.92906 0.00049 0.00237 -0.00053 0.00138 1.93044 A26 2.02287 -0.00096 0.00139 -0.00825 -0.00442 2.01846 A27 1.94815 -0.00011 -0.00201 0.00199 -0.00071 1.94744 A28 1.86145 0.00054 -0.00408 0.00966 0.00481 1.86626 A29 1.90581 0.00003 0.00018 0.00152 0.00184 1.90765 A30 1.78854 0.00003 0.00200 -0.00392 -0.00272 1.78583 A31 1.66448 0.00128 0.00375 -0.00109 0.00401 1.66848 A32 1.87842 0.00016 -0.00002 0.00120 0.00125 1.87967 A33 1.95625 -0.00078 0.00023 -0.00447 -0.00440 1.95185 A34 2.10266 -0.00162 0.00542 -0.01728 -0.00917 2.09349 D1 -0.00611 -0.00001 -0.00085 0.00340 0.00256 -0.00355 D2 3.13532 -0.00015 -0.00112 0.00275 0.00161 3.13694 D3 3.14043 0.00003 -0.00074 0.00205 0.00132 -3.14143 D4 -0.00132 -0.00010 -0.00101 0.00140 0.00038 -0.00094 D5 0.00168 0.00003 0.00028 -0.00156 -0.00126 0.00042 D6 -3.13539 0.00005 0.00039 -0.00132 -0.00093 -3.13632 D7 3.13833 -0.00001 0.00017 -0.00021 -0.00002 3.13830 D8 0.00126 0.00001 0.00028 0.00003 0.00031 0.00156 D9 0.00117 -0.00003 0.00050 -0.00109 -0.00062 0.00056 D10 -3.13364 -0.00030 -0.00111 0.00407 0.00292 -3.13071 D11 -3.14026 0.00010 0.00077 -0.00044 0.00033 -3.13993 D12 0.00812 -0.00016 -0.00084 0.00472 0.00386 0.01198 D13 0.00808 0.00005 0.00042 -0.00304 -0.00259 0.00549 D14 -3.12514 -0.00048 0.00249 -0.02371 -0.02111 3.13693 D15 -3.14048 0.00032 0.00204 -0.00837 -0.00627 3.13644 D16 0.00949 -0.00021 0.00411 -0.02905 -0.02479 -0.01530 D17 1.62511 0.00013 0.01547 -0.02738 -0.01192 1.61319 D18 -2.57205 -0.00007 0.01508 -0.02821 -0.01292 -2.58497 D19 -0.43143 0.00003 0.01376 -0.02555 -0.01174 -0.44317 D20 -1.50954 -0.00014 0.01385 -0.02208 -0.00828 -1.51783 D21 0.57648 -0.00034 0.01345 -0.02291 -0.00928 0.56720 D22 2.71710 -0.00024 0.01214 -0.02025 -0.00809 2.70900 D23 -0.01258 -0.00003 -0.00099 0.00490 0.00391 -0.00867 D24 3.13301 -0.00021 -0.00138 -0.00113 -0.00249 3.13052 D25 3.12118 0.00047 -0.00298 0.02426 0.02118 -3.14082 D26 -0.01642 0.00029 -0.00337 0.01824 0.01479 -0.00163 D27 -2.17818 0.00066 -0.03428 0.08428 0.04965 -2.12853 D28 -0.05819 0.00106 -0.03681 0.09068 0.05391 -0.00428 D29 1.98027 0.00035 -0.03475 0.08135 0.04682 2.02709 D30 0.97158 0.00014 -0.03223 0.06410 0.03159 1.00317 D31 3.09158 0.00054 -0.03476 0.07049 0.03585 3.12742 D32 -1.15315 -0.00016 -0.03270 0.06117 0.02876 -1.12439 D33 0.00769 0.00000 0.00064 -0.00260 -0.00197 0.00572 D34 -3.13843 -0.00003 0.00053 -0.00284 -0.00231 -3.14073 D35 -3.13789 0.00018 0.00103 0.00341 0.00440 -3.13348 D36 -0.00082 0.00015 0.00092 0.00317 0.00407 0.00325 D37 -0.96232 0.00001 -0.00329 0.01754 0.01382 -0.94850 D38 1.04864 -0.00028 -0.00152 0.01259 0.01098 1.05962 D39 1.14758 0.00002 -0.00297 0.01633 0.01317 1.16075 D40 -3.12465 -0.00027 -0.00120 0.01138 0.01033 -3.11432 D41 -3.12856 0.00030 -0.00239 0.01712 0.01449 -3.11407 D42 -1.11760 0.00001 -0.00063 0.01217 0.01165 -1.10595 D43 -0.59386 0.00019 0.04969 -0.09259 -0.04329 -0.63715 D44 1.56185 0.00059 0.05050 -0.09134 -0.04075 1.52110 D45 -2.71967 0.00084 0.04997 -0.08765 -0.03805 -2.75772 D46 1.02676 -0.00044 -0.02979 0.04116 0.01208 1.03884 D47 -0.91910 -0.00103 -0.03165 0.04151 0.00996 -0.90915 Item Value Threshold Converged? Maximum Force 0.003591 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.086529 0.001800 NO RMS Displacement 0.018289 0.001200 NO Predicted change in Energy=-9.193954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859798 -1.040622 0.140233 2 6 0 1.608163 -1.395319 0.639331 3 6 0 0.528382 -0.494951 0.575775 4 6 0 0.720302 0.772280 0.001703 5 6 0 1.985309 1.117944 -0.505725 6 6 0 3.050006 0.221763 -0.435420 7 1 0 -0.871818 -0.590789 2.191657 8 1 0 3.688484 -1.744654 0.194177 9 1 0 1.463318 -2.379291 1.082143 10 6 0 -0.787734 -0.911948 1.134476 11 6 0 -0.364031 1.806241 -0.121865 12 1 0 2.135704 2.096348 -0.961318 13 1 0 4.025312 0.499411 -0.830406 14 1 0 -0.510050 2.094954 -1.185659 15 16 0 -2.172563 -0.156583 0.210409 16 8 0 -1.642001 1.424308 0.384064 17 8 0 -2.082063 -0.611297 -1.176210 18 1 0 -0.133478 2.714170 0.476997 19 1 0 -0.903337 -2.011391 1.135655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393376 0.000000 3 C 2.433712 1.407349 0.000000 4 C 2.807711 2.427622 1.404373 0.000000 5 C 2.416899 2.787451 2.427696 1.406132 0.000000 6 C 1.400418 2.418461 2.809765 2.433447 1.393436 7 H 4.282014 3.034352 2.140285 3.031288 4.284719 8 H 1.088712 2.155906 3.419594 3.896422 3.403695 9 H 2.151600 1.088698 2.163620 3.413476 3.876138 10 C 3.782799 2.493821 1.489361 2.528631 3.807951 11 C 4.308874 3.836529 2.564875 1.503371 2.478003 12 H 3.402691 3.877127 3.414815 2.164238 1.089705 13 H 2.161542 3.404811 3.898028 3.419057 2.156297 14 H 4.790167 4.472071 3.299787 2.161727 2.764719 15 S 5.109902 4.001541 2.746468 3.045491 4.407398 16 O 5.138241 4.310339 2.903596 2.480286 3.747394 17 O 5.132186 4.186723 3.146015 3.339912 4.470272 18 H 4.813686 4.466270 3.278151 2.173887 2.828946 19 H 4.011787 2.633157 2.159369 3.416266 4.564114 6 7 8 9 10 6 C 0.000000 7 H 4.789831 0.000000 8 H 2.161213 5.110547 0.000000 9 H 3.403829 3.143664 2.478429 0.000000 10 C 4.298619 1.108082 4.649096 2.687577 0.000000 11 C 3.776842 3.369864 5.397372 4.723083 3.024313 12 H 2.150950 5.119291 4.301115 4.965800 4.689210 13 H 1.088267 5.856901 2.489790 4.302160 5.386846 14 H 4.092151 4.330168 5.854419 5.390359 3.808097 15 S 5.275932 2.409526 6.072405 4.349711 1.828176 16 O 4.912494 2.814461 6.204228 4.959605 2.598266 17 O 5.251751 3.578776 6.038350 4.560229 2.665511 18 H 4.144776 3.795782 5.879498 5.372085 3.742869 19 H 4.804598 1.770379 4.694928 2.395678 1.105504 11 12 13 14 15 11 C 0.000000 12 H 2.652832 0.000000 13 H 4.634239 2.477491 0.000000 14 H 1.111906 2.655248 4.820941 0.000000 15 S 2.689585 5.000980 6.318803 3.127679 0.000000 16 O 1.426549 4.066048 5.869311 2.048197 1.676565 17 O 3.147660 5.016680 6.217177 3.129714 1.462075 18 H 1.111813 2.756745 4.889785 1.813742 3.531312 19 H 4.055430 5.523276 5.870358 4.733417 2.430499 16 17 18 19 16 O 0.000000 17 O 2.602268 0.000000 18 H 1.986963 4.193901 0.000000 19 H 3.593680 2.948623 4.832953 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 -2.912815 -0.870931 0.141775 2 6 0 -1.683085 -1.437017 -0.188085 3 6 0 -0.538203 -0.631787 -0.334649 4 6 0 -0.642332 0.755765 -0.144592 5 6 0 -1.886251 1.316466 0.195241 6 6 0 -3.015643 0.512308 0.334768 7 1 0 0.881099 -1.273985 -1.802295 8 1 0 -3.792375 -1.502843 0.252931 9 1 0 -1.606451 -2.513301 -0.333005 10 6 0 0.752119 -1.278700 -0.701755 11 6 0 0.516288 1.705420 -0.270614 12 1 0 -1.969095 2.391393 0.353754 13 1 0 -3.973900 0.956328 0.597282 14 1 0 0.663805 2.270493 0.675571 15 16 0 2.173333 -0.391645 0.030034 16 8 0 1.770290 1.109527 -0.598383 17 8 0 2.021290 -0.431240 1.483643 18 1 0 0.368308 2.422264 -1.107491 19 1 0 0.782185 -2.339466 -0.391902 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0824481 0.7560208 0.6346390 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 343.8662716771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000991 -0.000913 -0.000075 Ang= 0.15 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) = -0.777933670390E-01 A.U. after 14 cycles NFock= 13 Conv=0.90D-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 0.000111509 0.000215212 -0.000174457 2 6 0.000184384 -0.000350679 0.000160341 3 6 -0.000731632 -0.000686025 0.000563039 4 6 0.000925289 0.000630753 0.000426533 5 6 0.000107458 0.000101529 -0.000059093 6 6 0.000171587 -0.000362804 -0.000013680 7 1 -0.000136329 0.000131257 0.000222913 8 1 0.000013818 -0.000036120 0.000005722 9 1 0.000023887 -0.000088862 -0.000086556 10 6 0.000163541 -0.000512433 -0.000619952 11 6 0.000381955 0.000758394 -0.001044584 12 1 0.000023928 0.000041655 0.000024315 13 1 0.000013461 0.000038717 0.000031988 14 1 -0.000220833 -0.000017586 0.000056028 15 16 -0.000029261 -0.003190733 0.001154709 16 8 -0.001150785 0.002960486 -0.000399141 17 8 -0.000063536 0.000625135 -0.000076413 18 1 0.000243787 -0.000152442 0.000001388 19 1 -0.000032227 -0.000105454 -0.000173098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003190733 RMS 0.000702784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631313 RMS 0.000419878 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.41D-04 DEPred=-9.19D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 2.6091D-01 4.2199D-01 Trust test= 1.53D+00 RLast= 1.41D-01 DXMaxT set to 2.61D-01 ITU= 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00846 0.01153 0.01615 0.01729 Eigenvalues --- 0.02013 0.02097 0.02119 0.02120 0.02130 Eigenvalues --- 0.02519 0.04464 0.05923 0.06304 0.06740 Eigenvalues --- 0.07102 0.09930 0.10726 0.12133 0.12337 Eigenvalues --- 0.14931 0.15994 0.15999 0.16002 0.16005 Eigenvalues --- 0.19908 0.21147 0.22000 0.22703 0.22971 Eigenvalues --- 0.24434 0.24700 0.31908 0.32504 0.32655 Eigenvalues --- 0.33169 0.33297 0.33793 0.34867 0.34935 Eigenvalues --- 0.34998 0.35037 0.37186 0.39716 0.41568 Eigenvalues --- 0.42614 0.44732 0.45814 0.46179 0.54915 Eigenvalues --- 0.91972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.58928611D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98285 -0.98285 Iteration 1 RMS(Cart)= 0.03723183 RMS(Int)= 0.00089579 Iteration 2 RMS(Cart)= 0.00107594 RMS(Int)= 0.00029046 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00029046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63310 0.00017 -0.00154 0.00172 0.00025 2.63335 R2 2.64641 -0.00011 -0.00200 0.00140 -0.00048 2.64593 R3 2.05737 0.00003 -0.00019 0.00038 0.00019 2.05756 R4 2.65950 0.00048 -0.00079 0.00317 0.00233 2.66184 R5 2.05734 0.00004 -0.00007 0.00046 0.00039 2.05773 R6 2.65388 0.00133 -0.00206 0.00249 0.00017 2.65405 R7 2.81448 -0.00014 -0.00588 0.00386 -0.00187 2.81261 R8 2.65720 0.00029 -0.00085 0.00160 0.00068 2.65788 R9 2.84096 0.00128 0.00349 0.00080 0.00400 2.84496 R10 2.63321 0.00029 -0.00062 0.00109 0.00052 2.63373 R11 2.05924 0.00003 -0.00015 0.00042 0.00027 2.05951 R12 2.05653 0.00001 -0.00020 0.00028 0.00008 2.05661 R13 2.09397 0.00026 0.00066 0.00194 0.00260 2.09657 R14 3.45475 -0.00019 -0.00236 -0.00296 -0.00506 3.44969 R15 2.08910 0.00011 -0.00062 0.00145 0.00083 2.08993 R16 2.10120 -0.00003 0.00219 -0.00120 0.00099 2.10219 R17 2.69579 0.00132 0.00267 0.00116 0.00367 2.69946 R18 2.10102 -0.00007 0.00014 0.00010 0.00024 2.10126 R19 3.16825 0.00263 0.00690 0.00760 0.01459 3.18284 R20 2.76292 -0.00013 0.00042 0.00000 0.00042 2.76334 A1 2.09291 0.00015 -0.00046 0.00015 -0.00029 2.09262 A2 2.09598 -0.00009 0.00033 -0.00032 -0.00001 2.09597 A3 2.09429 -0.00006 0.00014 0.00017 0.00030 2.09459 A4 2.10617 0.00002 0.00053 0.00056 0.00094 2.10711 A5 2.08894 -0.00007 -0.00040 -0.00080 -0.00113 2.08782 A6 2.08807 0.00005 -0.00013 0.00023 0.00017 2.08824 A7 2.08391 -0.00015 0.00042 -0.00149 -0.00101 2.08290 A8 2.07366 -0.00019 -0.00429 -0.00135 -0.00507 2.06859 A9 2.12557 0.00034 0.00385 0.00283 0.00603 2.13159 A10 2.08550 -0.00026 -0.00116 0.00059 -0.00040 2.08510 A11 2.15992 0.00020 0.00371 0.00137 0.00384 2.16375 A12 2.03773 0.00005 -0.00256 -0.00199 -0.00384 2.03389 A13 2.10724 0.00010 0.00092 0.00042 0.00115 2.10840 A14 2.08950 -0.00004 -0.00086 0.00006 -0.00072 2.08878 A15 2.08644 -0.00006 -0.00006 -0.00047 -0.00045 2.08599 A16 2.09060 0.00014 -0.00021 -0.00019 -0.00039 2.09022 A17 2.09543 -0.00005 -0.00015 0.00062 0.00046 2.09590 A18 2.09714 -0.00009 0.00036 -0.00043 -0.00008 2.09706 A19 1.92176 0.00011 -0.00137 -0.00039 -0.00163 1.92013 A20 1.94344 0.00000 0.00398 0.00674 0.01035 1.95379 A21 1.95116 -0.00003 -0.00279 0.00028 -0.00242 1.94874 A22 1.88074 -0.00022 -0.00211 -0.00339 -0.00553 1.87521 A23 1.85385 0.00007 0.00197 -0.00006 0.00185 1.85570 A24 1.90948 0.00007 0.00022 -0.00368 -0.00322 1.90626 A25 1.93044 0.00011 0.00136 -0.00231 -0.00074 1.92970 A26 2.01846 -0.00016 -0.00434 0.00001 -0.00580 2.01265 A27 1.94744 -0.00012 -0.00070 -0.00038 -0.00062 1.94681 A28 1.86626 0.00013 0.00473 0.00011 0.00537 1.87162 A29 1.90765 0.00006 0.00181 0.00153 0.00325 1.91090 A30 1.78583 -0.00002 -0.00267 0.00144 -0.00085 1.78497 A31 1.66848 0.00082 0.00394 0.00578 0.00906 1.67755 A32 1.87967 0.00018 0.00123 0.00094 0.00218 1.88184 A33 1.95185 -0.00078 -0.00432 -0.01028 -0.01442 1.93743 A34 2.09349 -0.00079 -0.00901 -0.00530 -0.01527 2.07822 D1 -0.00355 -0.00003 0.00251 0.00158 0.00408 0.00053 D2 3.13694 -0.00010 0.00159 -0.00092 0.00065 3.13759 D3 -3.14143 0.00001 0.00130 0.00034 0.00163 -3.13980 D4 -0.00094 -0.00007 0.00037 -0.00216 -0.00179 -0.00273 D5 0.00042 -0.00001 -0.00124 -0.00371 -0.00495 -0.00453 D6 -3.13632 0.00001 -0.00091 -0.00347 -0.00438 -3.14069 D7 3.13830 -0.00004 -0.00002 -0.00248 -0.00251 3.13579 D8 0.00156 -0.00003 0.00030 -0.00223 -0.00194 -0.00037 D9 0.00056 0.00003 -0.00061 0.00307 0.00250 0.00306 D10 -3.13071 -0.00016 0.00287 0.00433 0.00715 -3.12357 D11 -3.13993 0.00010 0.00032 0.00557 0.00592 -3.13401 D12 0.01198 -0.00009 0.00380 0.00683 0.01057 0.02255 D13 0.00549 0.00001 -0.00255 -0.00554 -0.00810 -0.00262 D14 3.13693 -0.00025 -0.02075 -0.01010 -0.03103 3.10590 D15 3.13644 0.00020 -0.00616 -0.00687 -0.01300 3.12344 D16 -0.01530 -0.00006 -0.02437 -0.01143 -0.03593 -0.05122 D17 1.61319 0.00008 -0.01172 -0.02011 -0.03184 1.58135 D18 -2.58497 -0.00012 -0.01270 -0.02028 -0.03318 -2.61816 D19 -0.44317 -0.00006 -0.01153 -0.01996 -0.03158 -0.47475 D20 -1.51783 -0.00012 -0.00814 -0.01879 -0.02700 -1.54483 D21 0.56720 -0.00032 -0.00912 -0.01897 -0.02835 0.53884 D22 2.70900 -0.00026 -0.00796 -0.01864 -0.02675 2.68225 D23 -0.00867 -0.00005 0.00384 0.00345 0.00730 -0.00138 D24 3.13052 -0.00004 -0.00244 0.00472 0.00228 3.13280 D25 -3.14082 0.00019 0.02082 0.00768 0.02851 -3.11231 D26 -0.00163 0.00020 0.01454 0.00894 0.02349 0.02186 D27 -2.12853 0.00043 0.04880 0.04139 0.09051 -2.03802 D28 -0.00428 0.00057 0.05299 0.03971 0.09278 0.08850 D29 2.02709 0.00035 0.04602 0.04132 0.08730 2.11440 D30 1.00317 0.00017 0.03105 0.03696 0.06821 1.07138 D31 3.12742 0.00032 0.03523 0.03528 0.07049 -3.08527 D32 -1.12439 0.00009 0.02827 0.03688 0.06501 -1.05938 D33 0.00572 0.00005 -0.00194 0.00120 -0.00074 0.00498 D34 -3.14073 0.00003 -0.00227 0.00095 -0.00131 3.14114 D35 -3.13348 0.00005 0.00433 -0.00007 0.00427 -3.12921 D36 0.00325 0.00003 0.00400 -0.00031 0.00369 0.00695 D37 -0.94850 0.00023 0.01358 0.02145 0.03507 -0.91342 D38 1.05962 -0.00023 0.01079 0.01288 0.02366 1.08329 D39 1.16075 0.00023 0.01295 0.02287 0.03574 1.19649 D40 -3.11432 -0.00024 0.01016 0.01430 0.02433 -3.08999 D41 -3.11407 0.00023 0.01424 0.01906 0.03331 -3.08076 D42 -1.10595 -0.00023 0.01145 0.01049 0.02190 -1.08405 D43 -0.63715 0.00027 -0.04255 -0.03071 -0.07284 -0.70998 D44 1.52110 0.00041 -0.04005 -0.03363 -0.07361 1.44749 D45 -2.75772 0.00052 -0.03739 -0.03125 -0.06831 -2.82603 D46 1.03884 -0.00033 0.01187 0.00264 0.01412 1.05296 D47 -0.90915 -0.00071 0.00979 0.00160 0.01136 -0.89778 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.173125 0.001800 NO RMS Displacement 0.037144 0.001200 NO Predicted change in Energy=-1.000548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.864547 -1.039075 0.143844 2 6 0 1.609783 -1.398237 0.632148 3 6 0 0.528761 -0.497259 0.571013 4 6 0 0.723595 0.774188 0.007114 5 6 0 1.993945 1.126341 -0.483211 6 6 0 3.059138 0.230219 -0.414266 7 1 0 -0.853924 -0.636230 2.197480 8 1 0 3.692513 -1.744330 0.194831 9 1 0 1.462526 -2.387872 1.061854 10 6 0 -0.783962 -0.923436 1.128130 11 6 0 -0.366574 1.800321 -0.151234 12 1 0 2.146930 2.109025 -0.928959 13 1 0 4.037602 0.513612 -0.797305 14 1 0 -0.542226 2.020914 -1.227330 15 16 0 -2.182341 -0.136564 0.257610 16 8 0 -1.627143 1.445341 0.419332 17 8 0 -2.139239 -0.567017 -1.139230 18 1 0 -0.121277 2.742809 0.385383 19 1 0 -0.904953 -2.022176 1.092812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393510 0.000000 3 C 2.435557 1.408584 0.000000 4 C 2.808967 2.428050 1.404464 0.000000 5 C 2.416645 2.786593 2.427804 1.406492 0.000000 6 C 1.400165 2.418157 2.811194 2.434794 1.393708 7 H 4.266935 3.016749 2.139281 3.045579 4.289886 8 H 1.088812 2.156105 3.421407 3.897774 3.403766 9 H 2.151200 1.088903 2.165008 3.414252 3.875478 10 C 3.780715 2.490271 1.488370 2.532061 3.809826 11 C 4.311541 3.840631 2.569463 1.505487 2.477198 12 H 3.402413 3.876399 3.414837 2.164233 1.089846 13 H 2.161633 3.404821 3.899503 3.420180 2.156531 14 H 4.780142 4.447404 3.274484 2.163442 2.790366 15 S 5.128211 4.014013 2.752888 3.055598 4.425507 16 O 5.140379 4.313806 2.905963 2.479182 3.745481 17 O 5.187194 4.228932 3.169861 3.362849 4.514536 18 H 4.824535 4.495078 3.309841 2.175400 2.800284 19 H 4.009508 2.631617 2.157123 3.413291 4.560769 6 7 8 9 10 6 C 0.000000 7 H 4.783723 0.000000 8 H 2.161251 5.090048 0.000000 9 H 3.403308 3.118307 2.477644 0.000000 10 C 4.298758 1.109456 4.645830 2.682474 0.000000 11 C 3.777553 3.419173 5.400046 4.728440 3.038065 12 H 2.151033 5.129930 4.301171 4.965263 4.692288 13 H 1.088312 5.849607 2.490325 4.301872 5.387011 14 H 4.103351 4.345905 5.842313 5.356938 3.778336 15 S 5.297079 2.403633 6.091204 4.358927 1.825496 16 O 4.912498 2.844752 6.206702 4.965119 2.612366 17 O 5.308887 3.576375 6.097140 4.597063 2.665470 18 H 4.131294 3.903635 5.892005 5.412017 3.798970 19 H 4.801935 1.773060 4.692575 2.395756 1.105945 11 12 13 14 15 11 C 0.000000 12 H 2.649124 0.000000 13 H 4.633551 2.477361 0.000000 14 H 1.112429 2.707093 4.840631 0.000000 15 S 2.686203 5.019283 6.342182 3.090264 0.000000 16 O 1.428493 4.062265 5.868361 2.054221 1.684286 17 O 3.118135 5.057337 6.279971 3.042301 1.462296 18 H 1.111941 2.697025 4.864601 1.816363 3.543317 19 H 4.055734 5.519816 5.867845 4.675597 2.425864 16 17 18 19 16 O 0.000000 17 O 2.596332 0.000000 18 H 1.988016 4.165521 0.000000 19 H 3.605386 2.936487 4.880541 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 -2.923150 -0.870304 0.146235 2 6 0 -1.690275 -1.440528 -0.164786 3 6 0 -0.542649 -0.637346 -0.312985 4 6 0 -0.648345 0.752465 -0.140431 5 6 0 -1.897355 1.317654 0.173818 6 6 0 -3.028644 0.515782 0.313860 7 1 0 0.860821 -1.330455 -1.771202 8 1 0 -3.803243 -1.501173 0.260041 9 1 0 -1.612591 -2.519360 -0.290467 10 6 0 0.744202 -1.295300 -0.668452 11 6 0 0.516168 1.702361 -0.230428 12 1 0 -1.981661 2.394815 0.316581 13 1 0 -3.989826 0.964259 0.557621 14 1 0 0.684571 2.207712 0.746178 15 16 0 2.180820 -0.392657 0.005196 16 8 0 1.757011 1.112280 -0.621200 17 8 0 2.072209 -0.402964 1.463416 18 1 0 0.358759 2.467518 -1.021736 19 1 0 0.776573 -2.344039 -0.318861 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0968322 0.7513360 0.6292270 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 343.6170371843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003110 -0.002024 -0.000569 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779171139059E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.000114157 0.000118493 0.000220632 2 6 -0.000063789 0.000125796 -0.000056191 3 6 0.000687051 -0.000518354 0.000378027 4 6 0.000303587 0.000716340 -0.000911984 5 6 0.000126009 -0.000186098 -0.000224921 6 6 -0.000087352 0.000079700 0.000040037 7 1 0.000161350 -0.000194361 -0.000039072 8 1 -0.000047414 -0.000016283 -0.000038476 9 1 -0.000005854 0.000102046 -0.000006367 10 6 -0.000671727 0.000054913 -0.000015585 11 6 -0.000283669 -0.000415677 0.000538357 12 1 0.000062683 0.000016017 0.000138092 13 1 -0.000019022 0.000023176 0.000034738 14 1 -0.000019355 -0.000135514 0.000503664 15 16 -0.000116964 -0.000665159 0.000735708 16 8 0.000244472 0.001033623 -0.000776159 17 8 0.000007672 0.000289099 -0.000263410 18 1 -0.000114928 -0.000261871 -0.000236492 19 1 -0.000048593 -0.000165886 -0.000020597 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033623 RMS 0.000349443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611955 RMS 0.000182452 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.24D-04 DEPred=-1.00D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 4.3880D-01 7.9355D-01 Trust test= 1.24D+00 RLast= 2.65D-01 DXMaxT set to 4.39D-01 ITU= 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00699 0.01255 0.01612 0.01740 Eigenvalues --- 0.02016 0.02097 0.02119 0.02120 0.02134 Eigenvalues --- 0.02600 0.04428 0.05742 0.05953 0.06788 Eigenvalues --- 0.07117 0.10054 0.10783 0.12163 0.12315 Eigenvalues --- 0.14770 0.15992 0.16001 0.16003 0.16010 Eigenvalues --- 0.19682 0.21365 0.22000 0.22727 0.23098 Eigenvalues --- 0.24516 0.24668 0.31825 0.32507 0.32752 Eigenvalues --- 0.33173 0.33438 0.34852 0.34899 0.34947 Eigenvalues --- 0.35007 0.35056 0.38018 0.41515 0.41541 Eigenvalues --- 0.42965 0.44536 0.45835 0.46293 0.55689 Eigenvalues --- 0.92015 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.64455341D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26378 -0.17961 -0.08417 Iteration 1 RMS(Cart)= 0.04165482 RMS(Int)= 0.00128393 Iteration 2 RMS(Cart)= 0.00150228 RMS(Int)= 0.00039136 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00039136 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63335 -0.00014 -0.00007 -0.00085 -0.00081 2.63254 R2 2.64593 0.00001 -0.00030 0.00017 0.00004 2.64597 R3 2.05756 -0.00003 0.00003 -0.00022 -0.00018 2.05737 R4 2.66184 -0.00035 0.00055 -0.00095 -0.00047 2.66137 R5 2.05773 -0.00009 0.00010 -0.00027 -0.00018 2.05755 R6 2.65405 0.00057 -0.00013 -0.00100 -0.00139 2.65266 R7 2.81261 0.00061 -0.00100 0.00221 0.00148 2.81409 R8 2.65788 0.00001 0.00011 -0.00013 -0.00012 2.65776 R9 2.84496 -0.00005 0.00135 -0.00072 0.00028 2.84524 R10 2.63373 -0.00018 0.00008 -0.00090 -0.00075 2.63297 R11 2.05951 -0.00003 0.00006 -0.00009 -0.00004 2.05947 R12 2.05661 -0.00002 0.00001 -0.00016 -0.00015 2.05646 R13 2.09657 -0.00010 0.00074 0.00047 0.00121 2.09778 R14 3.44969 0.00003 -0.00154 -0.00151 -0.00274 3.44695 R15 2.08993 0.00017 0.00017 0.00096 0.00113 2.09106 R16 2.10219 -0.00051 0.00045 -0.00043 0.00001 2.10220 R17 2.69946 -0.00047 0.00120 -0.00351 -0.00258 2.69688 R18 2.10126 -0.00036 0.00008 -0.00042 -0.00035 2.10092 R19 3.18284 0.00044 0.00444 0.00333 0.00782 3.19066 R20 2.76334 0.00017 0.00015 0.00102 0.00116 2.76450 A1 2.09262 0.00012 -0.00012 0.00020 0.00015 2.09277 A2 2.09597 -0.00009 0.00003 -0.00020 -0.00020 2.09577 A3 2.09459 -0.00004 0.00009 0.00000 0.00005 2.09465 A4 2.10711 0.00000 0.00029 0.00028 0.00039 2.10751 A5 2.08782 0.00003 -0.00033 0.00009 -0.00016 2.08766 A6 2.08824 -0.00003 0.00003 -0.00036 -0.00023 2.08801 A7 2.08290 -0.00006 -0.00023 -0.00064 -0.00083 2.08208 A8 2.06859 0.00010 -0.00170 -0.00230 -0.00328 2.06531 A9 2.13159 -0.00004 0.00192 0.00289 0.00402 2.13562 A10 2.08510 -0.00002 -0.00020 0.00095 0.00104 2.08614 A11 2.16375 -0.00032 0.00133 -0.00128 -0.00142 2.16233 A12 2.03389 0.00035 -0.00123 0.00028 0.00008 2.03397 A13 2.10840 -0.00008 0.00038 -0.00056 -0.00043 2.10796 A14 2.08878 0.00007 -0.00026 0.00034 0.00020 2.08898 A15 2.08599 0.00001 -0.00012 0.00024 0.00024 2.08623 A16 2.09022 0.00004 -0.00012 -0.00024 -0.00034 2.08988 A17 2.09590 0.00000 0.00011 0.00015 0.00024 2.09614 A18 2.09706 -0.00004 0.00001 0.00010 0.00010 2.09716 A19 1.92013 -0.00010 -0.00055 -0.00396 -0.00438 1.91576 A20 1.95379 0.00003 0.00307 0.00775 0.01032 1.96411 A21 1.94874 0.00001 -0.00088 -0.00238 -0.00311 1.94562 A22 1.87521 0.00005 -0.00164 0.00022 -0.00138 1.87384 A23 1.85570 -0.00005 0.00066 -0.00076 -0.00018 1.85552 A24 1.90626 0.00006 -0.00083 -0.00123 -0.00179 1.90447 A25 1.92970 -0.00013 -0.00008 -0.00321 -0.00294 1.92675 A26 2.01265 0.00057 -0.00190 -0.00651 -0.01044 2.00222 A27 1.94681 -0.00002 -0.00022 0.00457 0.00494 1.95175 A28 1.87162 -0.00020 0.00182 0.00714 0.00963 1.88125 A29 1.91090 0.00001 0.00101 -0.00019 0.00070 1.91160 A30 1.78497 -0.00025 -0.00045 -0.00137 -0.00122 1.78375 A31 1.67755 0.00014 0.00273 -0.00314 -0.00135 1.67620 A32 1.88184 0.00013 0.00068 0.00070 0.00125 1.88309 A33 1.93743 -0.00038 -0.00417 -0.00659 -0.01053 1.92690 A34 2.07822 -0.00014 -0.00480 -0.01588 -0.02222 2.05600 D1 0.00053 -0.00007 0.00129 -0.00010 0.00117 0.00169 D2 3.13759 -0.00001 0.00031 0.00118 0.00148 3.13907 D3 -3.13980 -0.00003 0.00054 0.00037 0.00090 -3.13890 D4 -0.00273 0.00004 -0.00044 0.00165 0.00122 -0.00152 D5 -0.00453 0.00000 -0.00141 -0.00044 -0.00186 -0.00640 D6 -3.14069 -0.00001 -0.00123 -0.00164 -0.00286 3.13963 D7 3.13579 -0.00004 -0.00067 -0.00091 -0.00160 3.13420 D8 -0.00037 -0.00005 -0.00048 -0.00211 -0.00259 -0.00296 D9 0.00306 0.00007 0.00061 0.00136 0.00200 0.00506 D10 -3.12357 0.00003 0.00213 0.00482 0.00694 -3.11663 D11 -3.13401 0.00001 0.00159 0.00007 0.00169 -3.13232 D12 0.02255 -0.00003 0.00311 0.00353 0.00662 0.02917 D13 -0.00262 -0.00001 -0.00236 -0.00206 -0.00444 -0.00706 D14 3.10590 0.00006 -0.00996 -0.00400 -0.01407 3.09183 D15 3.12344 0.00004 -0.00396 -0.00570 -0.00965 3.11380 D16 -0.05122 0.00010 -0.01156 -0.00764 -0.01927 -0.07050 D17 1.58135 -0.00018 -0.00940 -0.04016 -0.04954 1.53181 D18 -2.61816 -0.00016 -0.00984 -0.03752 -0.04755 -2.66571 D19 -0.47475 -0.00006 -0.00932 -0.03519 -0.04462 -0.51937 D20 -1.54483 -0.00022 -0.00782 -0.03656 -0.04440 -1.58923 D21 0.53884 -0.00020 -0.00826 -0.03393 -0.04241 0.49643 D22 2.68225 -0.00010 -0.00774 -0.03160 -0.03948 2.64277 D23 -0.00138 -0.00006 0.00225 0.00154 0.00379 0.00242 D24 3.13280 0.00008 0.00039 0.00411 0.00449 3.13729 D25 -3.11231 -0.00011 0.00930 0.00337 0.01276 -3.09956 D26 0.02186 0.00003 0.00744 0.00594 0.01345 0.03531 D27 -2.03802 0.00002 0.02805 0.06499 0.09337 -1.94466 D28 0.08850 0.00007 0.02901 0.06716 0.09618 0.18468 D29 2.11440 0.00011 0.02697 0.06432 0.09114 2.20553 D30 1.07138 0.00008 0.02065 0.06311 0.08402 1.15541 D31 -3.08527 0.00013 0.02161 0.06528 0.08683 -2.99844 D32 -1.05938 0.00017 0.01957 0.06244 0.08179 -0.97759 D33 0.00498 0.00006 -0.00036 -0.00028 -0.00062 0.00436 D34 3.14114 0.00007 -0.00054 0.00091 0.00038 3.14151 D35 -3.12921 -0.00008 0.00150 -0.00285 -0.00132 -3.13053 D36 0.00695 -0.00007 0.00132 -0.00165 -0.00032 0.00663 D37 -0.91342 0.00020 0.01042 0.02080 0.03134 -0.88209 D38 1.08329 -0.00012 0.00717 0.01259 0.01972 1.10301 D39 1.19649 0.00013 0.01054 0.02076 0.03129 1.22778 D40 -3.08999 -0.00019 0.00729 0.01254 0.01967 -3.07031 D41 -3.08076 0.00013 0.01001 0.01935 0.02945 -3.05131 D42 -1.08405 -0.00019 0.00676 0.01114 0.01783 -1.06622 D43 -0.70998 0.00008 -0.02286 -0.07720 -0.09958 -0.80957 D44 1.44749 0.00015 -0.02285 -0.08031 -0.10319 1.34430 D45 -2.82603 -0.00003 -0.02122 -0.07837 -0.09921 -2.92524 D46 1.05296 -0.00022 0.00474 0.03405 0.03812 1.09108 D47 -0.89778 -0.00032 0.00383 0.03648 0.04014 -0.85765 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.188079 0.001800 NO RMS Displacement 0.041678 0.001200 NO Predicted change in Energy=-2.907688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.870916 -1.033967 0.154653 2 6 0 1.613030 -1.398856 0.629257 3 6 0 0.529828 -0.501320 0.562067 4 6 0 0.726127 0.771504 0.003645 5 6 0 2.000377 1.131397 -0.470487 6 6 0 3.067572 0.238835 -0.394729 7 1 0 -0.833925 -0.692510 2.196551 8 1 0 3.700041 -1.737400 0.209723 9 1 0 1.464885 -2.390665 1.053373 10 6 0 -0.783107 -0.935503 1.114569 11 6 0 -0.370243 1.787675 -0.176111 12 1 0 2.154796 2.117437 -0.908212 13 1 0 4.049319 0.527819 -0.764743 14 1 0 -0.589473 1.934372 -1.256821 15 16 0 -2.191263 -0.106698 0.303814 16 8 0 -1.596893 1.464067 0.477570 17 8 0 -2.192579 -0.498498 -1.105656 18 1 0 -0.108362 2.764407 0.285856 19 1 0 -0.913340 -2.031522 1.035698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393079 0.000000 3 C 2.435240 1.408337 0.000000 4 C 2.807605 2.426613 1.403727 0.000000 5 C 2.416079 2.785975 2.427848 1.406427 0.000000 6 C 1.400186 2.417907 2.811305 2.434092 1.393310 7 H 4.244029 2.990472 2.137267 3.063647 4.298022 8 H 1.088714 2.155513 3.420861 3.896310 3.403166 9 H 2.150639 1.088809 2.164564 3.412771 3.874767 10 C 3.779288 2.488312 1.489151 2.534919 3.812120 11 C 4.310009 3.838745 2.567982 1.505637 2.477337 12 H 3.402037 3.875776 3.414693 2.164282 1.089827 13 H 2.161735 3.404529 3.899535 3.419563 2.156168 14 H 4.772587 4.417999 3.239411 2.161443 2.823191 15 S 5.148566 4.030909 2.761658 3.061455 4.438724 16 O 5.128914 4.303829 2.897037 2.469953 3.734947 17 O 5.245387 4.278227 3.192618 3.370800 4.543223 18 H 4.829177 4.518172 3.338945 2.178917 2.772284 19 H 4.011477 2.635907 2.156056 3.407336 4.556577 6 7 8 9 10 6 C 0.000000 7 H 4.775334 0.000000 8 H 2.161223 5.059261 0.000000 9 H 3.402922 3.078167 2.476776 0.000000 10 C 4.299393 1.110096 4.643318 2.678565 0.000000 11 C 3.776940 3.463501 5.398354 4.726293 3.041711 12 H 2.150807 5.144687 4.300852 4.964552 4.695036 13 H 1.088232 5.839909 2.490541 4.301441 5.387530 14 H 4.122138 4.345807 5.833745 5.316326 3.727890 15 S 5.316268 2.401666 6.113551 4.375587 1.824046 16 O 4.900952 2.861441 6.195049 4.956308 2.612652 17 O 5.358943 3.576052 6.163447 4.649596 2.665892 18 H 4.114398 4.015903 5.897117 5.444167 3.851154 19 H 4.800865 1.773933 4.695959 2.405255 1.106544 11 12 13 14 15 11 C 0.000000 12 H 2.649630 0.000000 13 H 4.633170 2.477234 0.000000 14 H 1.112437 2.772373 4.872261 0.000000 15 S 2.671159 5.030310 6.363120 3.027752 0.000000 16 O 1.427126 4.052462 5.856587 2.060144 1.688423 17 O 3.067824 5.077575 6.334891 2.917474 1.462912 18 H 1.111757 2.639366 4.836569 1.816667 3.547119 19 H 4.043476 5.514173 5.866839 4.592259 2.423569 16 17 18 19 16 O 0.000000 17 O 2.590967 0.000000 18 H 1.985790 4.114222 0.000000 19 H 3.605259 2.927799 4.920487 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 -2.935591 -0.863564 0.144275 2 6 0 -1.700916 -1.442019 -0.141451 3 6 0 -0.548188 -0.645531 -0.283699 4 6 0 -0.651223 0.745770 -0.128409 5 6 0 -1.902605 1.320516 0.157503 6 6 0 -3.038748 0.525096 0.290912 7 1 0 0.836755 -1.405650 -1.723166 8 1 0 -3.819221 -1.489951 0.254436 9 1 0 -1.625713 -2.522572 -0.252163 10 6 0 0.737523 -1.316867 -0.621084 11 6 0 0.521669 1.687361 -0.196783 12 1 0 -1.984898 2.400010 0.282585 13 1 0 -4.002016 0.980450 0.512314 14 1 0 0.724240 2.127636 0.804535 15 16 0 2.188799 -0.391896 -0.016627 16 8 0 1.733362 1.098114 -0.667181 17 8 0 2.120455 -0.352910 1.444168 18 1 0 0.354977 2.502421 -0.934275 19 1 0 0.773021 -2.348218 -0.221718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1201038 0.7470528 0.6254880 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 343.6103841036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006149 -0.002109 -0.000113 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779343469641E-01 A.U. after 16 cycles NFock= 15 Conv=0.60D-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 0.000235979 0.000103851 0.000071917 2 6 -0.000026336 -0.000247919 0.000169230 3 6 0.000126894 -0.000636685 0.000556793 4 6 0.000581859 0.001239707 -0.001405789 5 6 0.000060351 -0.000043220 -0.000232355 6 6 0.000207245 -0.000039222 0.000085538 7 1 0.000101279 -0.000239345 -0.000159695 8 1 0.000029954 -0.000031693 -0.000030495 9 1 0.000013288 0.000019146 0.000046023 10 6 -0.000603039 -0.000293884 0.000104559 11 6 0.000261208 0.000124111 0.000838821 12 1 0.000025185 0.000003313 0.000085903 13 1 0.000029616 -0.000005077 -0.000001183 14 1 -0.000055427 0.000072903 0.000402888 15 16 -0.000210401 -0.000467531 0.001184204 16 8 -0.000708572 0.000587697 -0.001054005 17 8 -0.000025469 0.000230305 -0.000358087 18 1 -0.000008762 -0.000295930 -0.000275155 19 1 -0.000034852 -0.000080527 -0.000029113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001405789 RMS 0.000426341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333371 RMS 0.000242440 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.72D-05 DEPred=-2.91D-05 R= 5.93D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 7.3797D-01 9.4526D-01 Trust test= 5.93D-01 RLast= 3.15D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00438 0.01221 0.01617 0.01759 Eigenvalues --- 0.02016 0.02096 0.02119 0.02121 0.02136 Eigenvalues --- 0.02603 0.04224 0.05134 0.05980 0.06784 Eigenvalues --- 0.07138 0.10145 0.10888 0.12075 0.12264 Eigenvalues --- 0.14566 0.15991 0.16001 0.16003 0.16012 Eigenvalues --- 0.19387 0.21344 0.22000 0.22747 0.23114 Eigenvalues --- 0.24473 0.24718 0.31208 0.32524 0.32768 Eigenvalues --- 0.33192 0.33608 0.34712 0.34889 0.34926 Eigenvalues --- 0.35002 0.35045 0.38082 0.41227 0.41593 Eigenvalues --- 0.42922 0.44492 0.45833 0.46326 0.56704 Eigenvalues --- 0.92084 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.83400588D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39325 1.22138 -0.82313 0.20850 Iteration 1 RMS(Cart)= 0.00700590 RMS(Int)= 0.00016174 Iteration 2 RMS(Cart)= 0.00005324 RMS(Int)= 0.00015416 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63254 0.00032 0.00098 -0.00126 -0.00025 2.63229 R2 2.64597 0.00014 0.00011 -0.00102 -0.00084 2.64513 R3 2.05737 0.00004 0.00027 -0.00026 0.00001 2.05738 R4 2.66137 0.00025 0.00189 -0.00228 -0.00043 2.66094 R5 2.05755 0.00000 0.00036 -0.00048 -0.00012 2.05743 R6 2.65266 0.00133 0.00139 -0.00022 0.00103 2.65369 R7 2.81409 0.00080 -0.00080 -0.00058 -0.00132 2.81277 R8 2.65776 0.00022 0.00067 -0.00079 -0.00016 2.65760 R9 2.84524 0.00033 0.00155 -0.00035 0.00107 2.84631 R10 2.63297 0.00028 0.00091 -0.00093 0.00001 2.63298 R11 2.05947 -0.00003 0.00022 -0.00021 0.00001 2.05949 R12 2.05646 0.00003 0.00018 -0.00023 -0.00004 2.05642 R13 2.09778 -0.00021 0.00072 -0.00014 0.00058 2.09836 R14 3.44695 0.00020 -0.00095 -0.00160 -0.00243 3.44451 R15 2.09106 0.00009 -0.00004 0.00079 0.00075 2.09181 R16 2.10220 -0.00037 0.00014 -0.00085 -0.00072 2.10148 R17 2.69688 0.00042 0.00326 -0.00172 0.00147 2.69835 R18 2.10092 -0.00038 0.00033 -0.00078 -0.00046 2.10046 R19 3.19066 0.00039 0.00276 0.00123 0.00404 3.19470 R20 2.76450 0.00028 -0.00054 0.00017 -0.00037 2.76414 A1 2.09277 0.00013 -0.00017 0.00025 0.00010 2.09287 A2 2.09577 -0.00005 0.00005 -0.00038 -0.00034 2.09543 A3 2.09465 -0.00007 0.00012 0.00013 0.00024 2.09489 A4 2.10751 -0.00001 0.00023 0.00008 0.00022 2.10773 A5 2.08766 0.00000 -0.00051 0.00019 -0.00028 2.08738 A6 2.08801 0.00000 0.00028 -0.00026 0.00005 2.08806 A7 2.08208 -0.00013 -0.00021 0.00010 -0.00007 2.08201 A8 2.06531 0.00001 -0.00022 -0.00140 -0.00128 2.06404 A9 2.13562 0.00012 0.00045 0.00127 0.00134 2.13695 A10 2.08614 -0.00012 -0.00063 -0.00009 -0.00062 2.08552 A11 2.16233 -0.00052 0.00243 -0.00069 0.00113 2.16346 A12 2.03397 0.00064 -0.00187 0.00101 -0.00043 2.03354 A13 2.10796 0.00002 0.00078 -0.00026 0.00040 2.10837 A14 2.08898 0.00000 -0.00038 0.00034 0.00002 2.08900 A15 2.08623 -0.00002 -0.00041 -0.00006 -0.00042 2.08581 A16 2.08988 0.00011 0.00001 -0.00007 -0.00005 2.08983 A17 2.09614 -0.00007 0.00017 0.00016 0.00032 2.09646 A18 2.09716 -0.00004 -0.00019 -0.00008 -0.00027 2.09689 A19 1.91576 -0.00012 0.00195 -0.00237 -0.00033 1.91542 A20 1.96411 0.00010 -0.00074 0.00519 0.00417 1.96828 A21 1.94562 0.00003 0.00099 -0.00260 -0.00152 1.94410 A22 1.87384 -0.00002 -0.00211 0.00193 -0.00018 1.87366 A23 1.85552 -0.00005 0.00083 -0.00071 0.00008 1.85560 A24 1.90447 0.00005 -0.00094 -0.00160 -0.00239 1.90208 A25 1.92675 -0.00006 0.00104 -0.00083 0.00031 1.92706 A26 2.00222 0.00043 0.00369 0.00290 0.00585 2.00807 A27 1.95175 -0.00002 -0.00323 -0.00006 -0.00305 1.94870 A28 1.88125 -0.00026 -0.00354 -0.00123 -0.00452 1.87673 A29 1.91160 -0.00007 0.00119 -0.00036 0.00078 1.91239 A30 1.78375 -0.00003 0.00078 -0.00050 0.00048 1.78424 A31 1.67620 0.00020 0.00555 0.00493 0.01010 1.68630 A32 1.88309 0.00005 0.00032 0.00080 0.00115 1.88425 A33 1.92690 -0.00042 -0.00156 -0.00641 -0.00787 1.91903 A34 2.05600 0.00015 0.00601 -0.00060 0.00491 2.06092 D1 0.00169 -0.00006 0.00126 -0.00236 -0.00110 0.00059 D2 3.13907 0.00001 -0.00084 -0.00050 -0.00134 3.13773 D3 -3.13890 -0.00003 0.00018 -0.00117 -0.00099 -3.13989 D4 -0.00152 0.00004 -0.00192 0.00069 -0.00123 -0.00275 D5 -0.00640 0.00001 -0.00165 0.00109 -0.00056 -0.00696 D6 3.13963 0.00001 -0.00076 -0.00050 -0.00126 3.13837 D7 3.13420 -0.00002 -0.00057 -0.00010 -0.00068 3.13352 D8 -0.00296 -0.00002 0.00032 -0.00169 -0.00137 -0.00433 D9 0.00506 0.00005 0.00045 0.00177 0.00223 0.00729 D10 -3.11663 0.00005 -0.00043 0.00303 0.00259 -3.11404 D11 -3.13232 -0.00002 0.00255 -0.00009 0.00247 -3.12985 D12 0.02917 -0.00002 0.00168 0.00117 0.00283 0.03200 D13 -0.00706 0.00002 -0.00175 0.00006 -0.00169 -0.00875 D14 3.09183 0.00012 -0.00614 0.00677 0.00058 3.09241 D15 3.11380 0.00001 -0.00083 -0.00128 -0.00209 3.11170 D16 -0.07050 0.00011 -0.00522 0.00543 0.00017 -0.07032 D17 1.53181 -0.00019 0.01298 -0.02213 -0.00915 1.52266 D18 -2.66571 -0.00023 0.01115 -0.01795 -0.00690 -2.67261 D19 -0.51937 -0.00007 0.01011 -0.01816 -0.00811 -0.52747 D20 -1.58923 -0.00018 0.01207 -0.02081 -0.00876 -1.59800 D21 0.49643 -0.00022 0.01024 -0.01663 -0.00651 0.48992 D22 2.64277 -0.00006 0.00920 -0.01685 -0.00772 2.63505 D23 0.00242 -0.00007 0.00137 -0.00132 0.00005 0.00247 D24 3.13729 0.00005 -0.00080 0.00222 0.00141 3.13870 D25 -3.09956 -0.00014 0.00536 -0.00750 -0.00209 -3.10165 D26 0.03531 -0.00002 0.00319 -0.00396 -0.00073 0.03458 D27 -1.94466 -0.00003 -0.01137 0.00635 -0.00488 -1.94954 D28 0.18468 -0.00012 -0.01257 0.00620 -0.00635 0.17833 D29 2.20553 0.00011 -0.01140 0.00744 -0.00399 2.20154 D30 1.15541 0.00006 -0.01564 0.01286 -0.00268 1.15273 D31 -2.99844 -0.00003 -0.01684 0.01270 -0.00415 -3.00260 D32 -0.97759 0.00020 -0.01567 0.01394 -0.00179 -0.97938 D33 0.00436 0.00006 0.00034 0.00074 0.00109 0.00545 D34 3.14151 0.00005 -0.00055 0.00234 0.00178 -3.13989 D35 -3.13053 -0.00006 0.00251 -0.00279 -0.00027 -3.13079 D36 0.00663 -0.00006 0.00161 -0.00120 0.00043 0.00706 D37 -0.88209 0.00032 -0.00034 0.01579 0.01549 -0.86660 D38 1.10301 -0.00004 0.00029 0.01103 0.01132 1.11433 D39 1.22778 0.00022 0.00024 0.01732 0.01751 1.24529 D40 -3.07031 -0.00014 0.00086 0.01256 0.01334 -3.05697 D41 -3.05131 0.00018 -0.00041 0.01669 0.01630 -3.03501 D42 -1.06622 -0.00018 0.00021 0.01193 0.01213 -1.05408 D43 -0.80957 0.00027 0.02468 -0.00206 0.02284 -0.78673 D44 1.34430 0.00029 0.02586 -0.00209 0.02380 1.36810 D45 -2.92524 0.00009 0.02615 -0.00320 0.02313 -2.90211 D46 1.09108 -0.00037 -0.01696 -0.00903 -0.02624 1.06484 D47 -0.85765 -0.00041 -0.01945 -0.01041 -0.02985 -0.88750 Item Value Threshold Converged? Maximum Force 0.001333 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.038634 0.001800 NO RMS Displacement 0.007002 0.001200 NO Predicted change in Energy=-4.881909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.872038 -1.033035 0.156719 2 6 0 1.613431 -1.398567 0.628525 3 6 0 0.530198 -0.501499 0.560316 4 6 0 0.726559 0.771472 0.000887 5 6 0 2.001649 1.131232 -0.470823 6 6 0 3.069279 0.239440 -0.392081 7 1 0 -0.828134 -0.701708 2.197418 8 1 0 3.701174 -1.736311 0.213665 9 1 0 1.464890 -2.390911 1.051090 10 6 0 -0.781352 -0.936946 1.113228 11 6 0 -0.369090 1.789036 -0.180117 12 1 0 2.157047 2.117339 -0.908066 13 1 0 4.051848 0.529583 -0.758930 14 1 0 -0.584515 1.938964 -1.260757 15 16 0 -2.194201 -0.106515 0.315301 16 8 0 -1.602857 1.470239 0.464169 17 8 0 -2.213023 -0.501664 -1.092906 18 1 0 -0.105116 2.763158 0.285576 19 1 0 -0.912120 -2.032731 1.026803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392948 0.000000 3 C 2.435084 1.408111 0.000000 4 C 2.807776 2.426837 1.404270 0.000000 5 C 2.415665 2.785528 2.427803 1.406341 0.000000 6 C 1.399743 2.417478 2.811225 2.434300 1.393314 7 H 4.238573 2.984674 2.136645 3.067911 4.299634 8 H 1.088718 2.155191 3.420528 3.896483 3.402898 9 H 2.150300 1.088748 2.164344 3.413022 3.874251 10 C 3.777751 2.486568 1.488452 2.535703 3.812044 11 C 4.310737 3.839935 2.569729 1.506202 2.477422 12 H 3.401446 3.875336 3.414835 2.164221 1.089833 13 H 2.161513 3.404214 3.899431 3.419559 2.155992 14 H 4.773864 4.420347 3.242646 2.161874 2.822175 15 S 5.152705 4.033060 2.763765 3.066033 4.444679 16 O 5.136691 4.312954 2.906358 2.475699 3.739198 17 O 5.263247 4.290631 3.202875 3.385026 4.562543 18 H 4.826088 4.515637 3.337229 2.177050 2.770159 19 H 4.009525 2.634235 2.154660 3.406072 4.554514 6 7 8 9 10 6 C 0.000000 7 H 4.772954 0.000000 8 H 2.160976 5.051762 0.000000 9 H 3.402287 3.070087 2.476034 0.000000 10 C 4.298512 1.110402 4.641254 2.676468 0.000000 11 C 3.777374 3.473787 5.399091 4.727717 3.045271 12 H 2.150560 5.148045 4.300376 4.964040 4.695581 13 H 1.088211 5.836976 2.490621 4.300908 5.386605 14 H 4.122279 4.357922 5.835126 5.319071 3.734356 15 S 5.322057 2.400575 6.117353 4.375934 1.822758 16 O 4.906820 2.884737 6.203020 4.966289 2.625012 17 O 5.379880 3.575497 6.181360 4.657577 2.665742 18 H 4.111587 4.022835 5.893915 5.442000 3.851373 19 H 4.798701 1.774547 4.693776 2.403968 1.106939 11 12 13 14 15 11 C 0.000000 12 H 2.649351 0.000000 13 H 4.633135 2.476587 0.000000 14 H 1.112057 2.769904 4.871760 0.000000 15 S 2.677607 5.037411 6.369594 3.042866 0.000000 16 O 1.427906 4.054460 5.861442 2.057206 1.690562 17 O 3.079055 5.098123 6.357958 2.938857 1.462719 18 H 1.111516 2.638037 4.833239 1.816663 3.549674 19 H 4.044433 5.512403 5.864748 4.595065 2.420801 16 17 18 19 16 O 0.000000 17 O 2.585573 0.000000 18 H 1.986647 4.123415 0.000000 19 H 3.614481 2.920562 4.919475 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 -2.938085 -0.865204 0.143774 2 6 0 -1.702295 -1.442758 -0.138289 3 6 0 -0.550233 -0.645605 -0.279990 4 6 0 -0.654518 0.746198 -0.125132 5 6 0 -1.907207 1.319409 0.157699 6 6 0 -3.043006 0.523070 0.288576 7 1 0 0.829501 -1.414934 -1.718641 8 1 0 -3.821166 -1.492615 0.252543 9 1 0 -1.625874 -2.523436 -0.246298 10 6 0 0.734614 -1.317429 -0.616605 11 6 0 0.516974 1.690436 -0.193452 12 1 0 -1.991367 2.398946 0.281205 13 1 0 -4.007325 0.978075 0.505974 14 1 0 0.715491 2.135169 0.806285 15 16 0 2.190173 -0.393239 -0.025280 16 8 0 1.736478 1.108570 -0.655145 17 8 0 2.138738 -0.357737 1.436103 18 1 0 0.347535 2.501221 -0.934657 19 1 0 0.771245 -2.345966 -0.209071 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1213024 0.7452957 0.6231520 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 343.4415453487 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000700 -0.000585 -0.000294 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) = -0.779646491806E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-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 0.000413635 -0.000163588 0.000080956 2 6 -0.000044103 -0.000355629 0.000200413 3 6 0.000316115 0.000055619 0.000120757 4 6 -0.000101252 0.000917359 -0.001036368 5 6 -0.000062141 0.000124437 -0.000198529 6 6 0.000291551 0.000192349 0.000001865 7 1 0.000110750 -0.000286469 -0.000231705 8 1 0.000069268 -0.000041890 -0.000035650 9 1 0.000015121 -0.000021306 0.000117403 10 6 -0.000824620 -0.000085817 0.000411433 11 6 -0.000150843 -0.000456980 0.000850420 12 1 0.000001004 0.000017177 0.000038097 13 1 0.000056790 -0.000018480 -0.000048662 14 1 0.000082527 0.000081274 0.000178685 15 16 -0.000087735 0.001300999 0.000415767 16 8 0.000149598 -0.000781712 -0.000291560 17 8 -0.000001922 -0.000255408 -0.000412012 18 1 -0.000169739 -0.000136010 -0.000213609 19 1 -0.000064002 -0.000085926 0.000052299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300999 RMS 0.000364325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003237 RMS 0.000222658 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.03D-05 DEPred=-4.88D-05 R= 6.21D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 1.2411D+00 2.1890D-01 Trust test= 6.21D-01 RLast= 7.30D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00052 0.00692 0.01497 0.01618 0.01756 Eigenvalues --- 0.02019 0.02105 0.02119 0.02121 0.02139 Eigenvalues --- 0.02551 0.04433 0.05716 0.06308 0.06818 Eigenvalues --- 0.07165 0.10167 0.10929 0.12088 0.12298 Eigenvalues --- 0.14940 0.15990 0.16001 0.16003 0.16018 Eigenvalues --- 0.19544 0.21492 0.22001 0.22757 0.23104 Eigenvalues --- 0.24297 0.24691 0.32174 0.32586 0.32809 Eigenvalues --- 0.33196 0.33654 0.34862 0.34919 0.34998 Eigenvalues --- 0.35020 0.35923 0.38225 0.40600 0.41643 Eigenvalues --- 0.43942 0.45320 0.45840 0.46415 0.57772 Eigenvalues --- 0.92254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.18146250D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20095 0.08105 -0.33367 -0.29138 0.34306 Iteration 1 RMS(Cart)= 0.01206420 RMS(Int)= 0.00017407 Iteration 2 RMS(Cart)= 0.00009682 RMS(Int)= 0.00015593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63229 0.00055 0.00024 0.00066 0.00087 2.63316 R2 2.64513 0.00042 0.00056 -0.00005 0.00046 2.64559 R3 2.05738 0.00008 0.00001 0.00014 0.00014 2.05752 R4 2.66094 0.00051 -0.00006 0.00064 0.00060 2.66154 R5 2.05743 0.00006 -0.00007 0.00017 0.00011 2.05754 R6 2.65369 0.00062 0.00052 0.00046 0.00110 2.65479 R7 2.81277 0.00100 0.00230 0.00011 0.00229 2.81506 R8 2.65760 0.00023 0.00019 -0.00014 0.00009 2.65769 R9 2.84631 -0.00035 -0.00113 0.00018 -0.00077 2.84554 R10 2.63298 0.00039 -0.00002 0.00070 0.00066 2.63364 R11 2.05949 0.00000 0.00003 -0.00006 -0.00003 2.05945 R12 2.05642 0.00006 0.00001 0.00009 0.00010 2.05652 R13 2.09836 -0.00029 0.00009 -0.00065 -0.00055 2.09780 R14 3.44451 0.00022 -0.00018 -0.00011 -0.00047 3.44405 R15 2.09181 0.00009 0.00064 0.00003 0.00067 2.09248 R16 2.10148 -0.00018 -0.00095 0.00086 -0.00009 2.10139 R17 2.69835 -0.00035 -0.00155 0.00000 -0.00143 2.69692 R18 2.10046 -0.00025 -0.00025 -0.00034 -0.00059 2.09987 R19 3.19470 -0.00084 -0.00015 -0.00076 -0.00093 3.19377 R20 2.76414 0.00047 0.00009 0.00053 0.00061 2.76475 A1 2.09287 -0.00001 0.00024 -0.00026 -0.00004 2.09283 A2 2.09543 0.00003 -0.00024 0.00035 0.00012 2.09555 A3 2.09489 -0.00002 0.00000 -0.00009 -0.00008 2.09481 A4 2.10773 -0.00005 -0.00008 0.00011 0.00009 2.10782 A5 2.08738 0.00003 0.00010 -0.00016 -0.00009 2.08729 A6 2.08806 0.00003 -0.00002 0.00005 0.00000 2.08807 A7 2.08201 -0.00005 -0.00034 0.00005 -0.00031 2.08170 A8 2.06404 0.00021 0.00058 -0.00127 -0.00095 2.06309 A9 2.13695 -0.00016 -0.00025 0.00120 0.00123 2.13818 A10 2.08552 0.00004 0.00060 -0.00028 0.00021 2.08573 A11 2.16346 -0.00043 -0.00167 -0.00064 -0.00163 2.16183 A12 2.03354 0.00039 0.00103 0.00096 0.00162 2.03516 A13 2.10837 0.00002 -0.00042 0.00036 0.00003 2.10840 A14 2.08900 -0.00002 0.00040 -0.00044 -0.00008 2.08891 A15 2.08581 0.00000 0.00003 0.00007 0.00005 2.08586 A16 2.08983 0.00004 -0.00001 0.00005 0.00003 2.08986 A17 2.09646 -0.00005 0.00016 -0.00031 -0.00015 2.09631 A18 2.09689 0.00000 -0.00015 0.00027 0.00012 2.09702 A19 1.91542 -0.00011 -0.00074 -0.00093 -0.00172 1.91370 A20 1.96828 0.00001 0.00182 0.00270 0.00461 1.97289 A21 1.94410 0.00010 -0.00009 -0.00144 -0.00153 1.94257 A22 1.87366 0.00007 0.00060 0.00052 0.00115 1.87481 A23 1.85560 -0.00010 -0.00082 -0.00061 -0.00142 1.85418 A24 1.90208 0.00002 -0.00089 -0.00036 -0.00135 1.90073 A25 1.92706 -0.00007 -0.00120 0.00079 -0.00052 1.92654 A26 2.00807 0.00045 0.00005 -0.00071 0.00016 2.00822 A27 1.94870 0.00000 0.00105 -0.00001 0.00078 1.94947 A28 1.87673 -0.00019 -0.00012 0.00188 0.00147 1.87820 A29 1.91239 -0.00009 -0.00045 -0.00120 -0.00160 1.91079 A30 1.78424 -0.00013 0.00073 -0.00086 -0.00034 1.78389 A31 1.68630 -0.00010 -0.00019 0.00145 0.00156 1.68786 A32 1.88425 -0.00009 0.00004 -0.00033 -0.00030 1.88395 A33 1.91903 0.00009 -0.00230 -0.00021 -0.00260 1.91643 A34 2.06092 0.00034 -0.00134 -0.00112 -0.00192 2.05900 D1 0.00059 -0.00002 -0.00098 0.00026 -0.00072 -0.00013 D2 3.13773 0.00005 -0.00044 0.00057 0.00014 3.13787 D3 -3.13989 -0.00001 -0.00048 0.00068 0.00020 -3.13969 D4 -0.00275 0.00006 0.00006 0.00099 0.00105 -0.00170 D5 -0.00696 0.00001 0.00005 0.00140 0.00145 -0.00551 D6 3.13837 0.00002 -0.00051 0.00156 0.00104 3.13942 D7 3.13352 0.00000 -0.00045 0.00098 0.00054 3.13405 D8 -0.00433 0.00000 -0.00101 0.00114 0.00013 -0.00420 D9 0.00729 0.00000 0.00110 -0.00238 -0.00130 0.00600 D10 -3.11404 0.00007 0.00110 -0.00105 0.00008 -3.11396 D11 -3.12985 -0.00007 0.00056 -0.00269 -0.00215 -3.13199 D12 0.03200 0.00000 0.00056 -0.00136 -0.00077 0.03123 D13 -0.00875 0.00002 -0.00028 0.00283 0.00255 -0.00620 D14 3.09241 0.00016 0.00500 0.00402 0.00910 3.10151 D15 3.11170 -0.00004 -0.00032 0.00142 0.00108 3.11279 D16 -0.07032 0.00009 0.00496 0.00261 0.00763 -0.06269 D17 1.52266 -0.00018 -0.01007 -0.01492 -0.02498 1.49768 D18 -2.67261 -0.00016 -0.00865 -0.01314 -0.02170 -2.69431 D19 -0.52747 -0.00005 -0.00855 -0.01271 -0.02122 -0.54870 D20 -1.59800 -0.00012 -0.01005 -0.01354 -0.02353 -1.62153 D21 0.48992 -0.00010 -0.00862 -0.01175 -0.02025 0.46966 D22 2.63505 0.00001 -0.00853 -0.01132 -0.01978 2.61527 D23 0.00247 -0.00003 -0.00064 -0.00121 -0.00185 0.00062 D24 3.13870 0.00004 0.00228 -0.00247 -0.00018 3.13851 D25 -3.10165 -0.00014 -0.00556 -0.00228 -0.00785 -3.10950 D26 0.03458 -0.00007 -0.00264 -0.00354 -0.00619 0.02839 D27 -1.94954 -0.00021 0.00364 0.00623 0.00969 -1.93984 D28 0.17833 -0.00018 0.00256 0.00882 0.01134 0.18967 D29 2.20154 -0.00004 0.00432 0.00722 0.01156 2.21310 D30 1.15273 -0.00008 0.00879 0.00736 0.01604 1.16876 D31 -3.00260 -0.00005 0.00771 0.00995 0.01769 -2.98491 D32 -0.97938 0.00008 0.00948 0.00835 0.01791 -0.96148 D33 0.00545 0.00002 0.00076 -0.00092 -0.00017 0.00528 D34 -3.13989 0.00001 0.00132 -0.00109 0.00024 -3.13965 D35 -3.13079 -0.00005 -0.00216 0.00034 -0.00183 -3.13262 D36 0.00706 -0.00006 -0.00159 0.00017 -0.00142 0.00563 D37 -0.86660 0.00012 0.00540 0.00944 0.01483 -0.85176 D38 1.11433 0.00015 0.00285 0.00970 0.01256 1.12689 D39 1.24529 0.00004 0.00598 0.01030 0.01632 1.26161 D40 -3.05697 0.00007 0.00343 0.01057 0.01405 -3.04293 D41 -3.03501 -0.00002 0.00489 0.00967 0.01458 -3.02043 D42 -1.05408 0.00000 0.00234 0.00994 0.01231 -1.04178 D43 -0.78673 -0.00009 -0.00488 -0.00941 -0.01458 -0.80131 D44 1.36810 -0.00001 -0.00653 -0.00743 -0.01402 1.35408 D45 -2.90211 -0.00025 -0.00675 -0.00843 -0.01539 -2.91750 D46 1.06484 -0.00001 0.00060 0.00047 0.00122 1.06606 D47 -0.88750 0.00011 0.00132 0.00025 0.00157 -0.88593 Item Value Threshold Converged? Maximum Force 0.001003 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.046762 0.001800 NO RMS Displacement 0.012059 0.001200 NO Predicted change in Energy=-8.661738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.876264 -1.029989 0.164309 2 6 0 1.616126 -1.397160 0.632101 3 6 0 0.530626 -0.502968 0.556070 4 6 0 0.726961 0.769554 -0.005846 5 6 0 2.002871 1.130296 -0.474719 6 6 0 3.072465 0.240960 -0.388996 7 1 0 -0.822606 -0.725590 2.193959 8 1 0 3.707002 -1.730989 0.227113 9 1 0 1.468524 -2.388169 1.058258 10 6 0 -0.782636 -0.941459 1.105773 11 6 0 -0.369286 1.786401 -0.183857 12 1 0 2.157851 2.115633 -0.913798 13 1 0 4.055752 0.531846 -0.753486 14 1 0 -0.595134 1.927448 -1.263515 15 16 0 -2.198677 -0.096530 0.329585 16 8 0 -1.595486 1.475359 0.476778 17 8 0 -2.236150 -0.482993 -1.080996 18 1 0 -0.099793 2.764593 0.269226 19 1 0 -0.916970 -2.035669 1.002058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393410 0.000000 3 C 2.435825 1.408428 0.000000 4 C 2.808346 2.427393 1.404852 0.000000 5 C 2.416196 2.786155 2.428495 1.406387 0.000000 6 C 1.399984 2.418057 2.812033 2.434668 1.393664 7 H 4.230103 2.972847 2.136230 3.078272 4.306911 8 H 1.088794 2.155741 3.421347 3.897131 3.403466 9 H 2.150704 1.088804 2.164677 3.413714 3.874938 10 C 3.779119 2.487185 1.489666 2.538138 3.814339 11 C 4.311249 3.839623 2.568763 1.505797 2.478347 12 H 3.401966 3.875950 3.415472 2.164198 1.089816 13 H 2.161683 3.404805 3.900294 3.419988 2.156426 14 H 4.778673 4.419959 3.238077 2.161107 2.829714 15 S 5.162721 4.041766 2.768679 3.069523 4.450283 16 O 5.135266 4.311605 2.905240 2.474843 3.737993 17 O 5.290252 4.313981 3.214877 3.391879 4.575978 18 H 4.823564 4.516220 3.340159 2.177009 2.765064 19 H 4.012709 2.638397 2.154904 3.404064 4.552986 6 7 8 9 10 6 C 0.000000 7 H 4.772574 0.000000 8 H 2.161206 5.039510 0.000000 9 H 3.402865 3.050125 2.476584 0.000000 10 C 4.300495 1.110111 4.642440 2.676369 0.000000 11 C 3.778376 3.488497 5.399727 4.727307 3.045525 12 H 2.150892 5.158859 4.300936 4.964716 4.697972 13 H 1.088265 5.836691 2.490708 4.301471 5.388643 14 H 4.130412 4.363998 5.840762 5.317317 3.725494 15 S 5.330591 2.401079 6.128540 4.385309 1.822511 16 O 4.905413 2.896590 6.201563 4.965191 2.626284 17 O 5.402256 3.575233 6.212061 4.683024 2.665493 18 H 4.106726 4.050733 5.890986 5.443634 3.860170 19 H 4.799340 1.773652 4.698350 2.412053 1.107293 11 12 13 14 15 11 C 0.000000 12 H 2.650968 0.000000 13 H 4.634582 2.477117 0.000000 14 H 1.112008 2.781481 4.882476 0.000000 15 S 2.675018 5.041726 6.378541 3.034107 0.000000 16 O 1.427148 4.053541 5.860056 2.057598 1.690071 17 O 3.072489 5.107647 6.381629 2.921724 1.463043 18 H 1.111202 2.630142 4.826971 1.815343 3.548942 19 H 4.039130 5.509840 5.865325 4.576319 2.419763 16 17 18 19 16 O 0.000000 17 O 2.583070 0.000000 18 H 1.985523 4.115086 0.000000 19 H 3.614363 2.913787 4.924159 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 -2.944540 -0.863058 0.139587 2 6 0 -1.707641 -1.443234 -0.134393 3 6 0 -0.552910 -0.648208 -0.269301 4 6 0 -0.656242 0.744574 -0.117351 5 6 0 -1.909425 1.320099 0.158745 6 6 0 -3.047637 0.525658 0.283787 7 1 0 0.820931 -1.445403 -1.697767 8 1 0 -3.829545 -1.488739 0.243329 9 1 0 -1.632760 -2.524111 -0.242071 10 6 0 0.733113 -1.324494 -0.597760 11 6 0 0.516776 1.685909 -0.190456 12 1 0 -1.992487 2.399953 0.280047 13 1 0 -4.012405 0.982386 0.495782 14 1 0 0.724133 2.124760 0.810031 15 16 0 2.193767 -0.392226 -0.033038 16 8 0 1.729890 1.104301 -0.666731 17 8 0 2.159846 -0.343504 1.428800 18 1 0 0.343443 2.502042 -0.924386 19 1 0 0.771564 -2.345126 -0.170055 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1287746 0.7428444 0.6211230 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 343.3483534284 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001993 -0.000822 -0.000086 Ang= 0.25 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) = -0.779864664893E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.000028225 0.000011876 -0.000013455 2 6 -0.000033880 -0.000020102 0.000040864 3 6 0.000113004 0.000120224 0.000061159 4 6 0.000044347 0.000287947 -0.000288787 5 6 -0.000042334 -0.000121215 -0.000055513 6 6 -0.000009679 0.000034703 0.000065014 7 1 0.000010855 -0.000150134 -0.000135033 8 1 0.000003518 0.000006491 0.000002365 9 1 0.000021126 0.000031636 0.000063332 10 6 -0.000105709 -0.000175621 0.000144056 11 6 0.000118708 -0.000136972 0.000198608 12 1 0.000000116 -0.000008016 0.000013601 13 1 -0.000002025 -0.000012882 -0.000028271 14 1 0.000008961 0.000079737 0.000044451 15 16 0.000021175 0.001071723 0.000260492 16 8 -0.000108237 -0.000718329 0.000006179 17 8 -0.000009783 -0.000302079 -0.000275805 18 1 -0.000061463 0.000009580 -0.000075562 19 1 0.000003074 -0.000008566 -0.000027695 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071723 RMS 0.000202713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000600272 RMS 0.000095187 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -2.18D-05 DEPred=-8.66D-06 R= 2.52D+00 TightC=F SS= 1.41D+00 RLast= 7.97D-02 DXNew= 1.2411D+00 2.3895D-01 Trust test= 2.52D+00 RLast= 7.97D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00422 0.01334 0.01619 0.01806 Eigenvalues --- 0.02001 0.02100 0.02119 0.02121 0.02135 Eigenvalues --- 0.02532 0.04395 0.05863 0.06678 0.06750 Eigenvalues --- 0.07081 0.10163 0.10967 0.12041 0.12310 Eigenvalues --- 0.15013 0.16000 0.16003 0.16006 0.16026 Eigenvalues --- 0.19580 0.21436 0.22001 0.22588 0.22779 Eigenvalues --- 0.24018 0.24656 0.32302 0.32529 0.32639 Eigenvalues --- 0.33107 0.33210 0.34427 0.34873 0.34942 Eigenvalues --- 0.34999 0.35064 0.37367 0.40772 0.41574 Eigenvalues --- 0.43594 0.45105 0.45837 0.46366 0.58067 Eigenvalues --- 0.91599 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.67868697D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.75907 -0.66800 0.01034 -0.17854 0.07713 Iteration 1 RMS(Cart)= 0.01581831 RMS(Int)= 0.00014052 Iteration 2 RMS(Cart)= 0.00017163 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63316 0.00003 0.00054 -0.00029 0.00024 2.63341 R2 2.64559 -0.00001 0.00031 -0.00045 -0.00013 2.64545 R3 2.05752 0.00000 0.00008 -0.00008 0.00000 2.05752 R4 2.66154 0.00000 0.00019 -0.00027 -0.00009 2.66146 R5 2.05754 -0.00001 0.00002 -0.00006 -0.00004 2.05750 R6 2.65479 0.00009 0.00077 -0.00023 0.00053 2.65532 R7 2.81506 0.00020 0.00192 -0.00004 0.00183 2.81689 R8 2.65769 -0.00006 -0.00001 -0.00046 -0.00047 2.65721 R9 2.84554 -0.00016 -0.00076 -0.00048 -0.00120 2.84434 R10 2.63364 -0.00002 0.00039 -0.00034 0.00005 2.63369 R11 2.05945 -0.00001 -0.00005 -0.00002 -0.00007 2.05938 R12 2.05652 0.00000 0.00005 -0.00004 0.00001 2.05653 R13 2.09780 -0.00016 -0.00044 -0.00015 -0.00059 2.09721 R14 3.44405 0.00013 -0.00046 -0.00001 -0.00051 3.44353 R15 2.09248 0.00001 0.00063 0.00015 0.00078 2.09326 R16 2.10139 -0.00003 -0.00021 0.00012 -0.00009 2.10130 R17 2.69692 0.00003 -0.00150 0.00029 -0.00117 2.69575 R18 2.09987 -0.00004 -0.00054 0.00021 -0.00034 2.09953 R19 3.19377 -0.00060 -0.00067 -0.00096 -0.00161 3.19217 R20 2.76475 0.00035 0.00052 0.00038 0.00090 2.76565 A1 2.09283 0.00000 0.00002 -0.00005 -0.00004 2.09279 A2 2.09555 0.00001 0.00004 -0.00003 0.00001 2.09555 A3 2.09481 -0.00001 -0.00006 0.00008 0.00003 2.09484 A4 2.10782 -0.00002 0.00006 0.00019 0.00023 2.10806 A5 2.08729 0.00001 -0.00003 -0.00022 -0.00023 2.08706 A6 2.08807 0.00001 -0.00003 0.00003 0.00000 2.08807 A7 2.08170 0.00000 -0.00025 -0.00021 -0.00044 2.08126 A8 2.06309 -0.00002 -0.00078 -0.00135 -0.00206 2.06103 A9 2.13818 0.00002 0.00100 0.00159 0.00250 2.14069 A10 2.08573 -0.00001 0.00024 -0.00001 0.00022 2.08595 A11 2.16183 -0.00015 -0.00157 -0.00006 -0.00164 2.16019 A12 2.03516 0.00016 0.00149 0.00004 0.00155 2.03671 A13 2.10840 0.00002 -0.00007 0.00019 0.00011 2.10851 A14 2.08891 -0.00001 0.00002 -0.00005 -0.00004 2.08888 A15 2.08586 -0.00001 0.00006 -0.00014 -0.00007 2.08579 A16 2.08986 0.00001 0.00001 -0.00010 -0.00008 2.08978 A17 2.09631 -0.00001 -0.00010 0.00014 0.00004 2.09635 A18 2.09702 0.00000 0.00009 -0.00004 0.00004 2.09706 A19 1.91370 -0.00003 -0.00166 0.00048 -0.00117 1.91253 A20 1.97289 -0.00004 0.00412 0.00157 0.00555 1.97844 A21 1.94257 0.00005 -0.00143 -0.00103 -0.00241 1.94016 A22 1.87481 0.00002 0.00114 -0.00029 0.00089 1.87570 A23 1.85418 -0.00004 -0.00123 -0.00010 -0.00135 1.85283 A24 1.90073 0.00004 -0.00118 -0.00070 -0.00183 1.89890 A25 1.92654 0.00004 -0.00061 0.00074 0.00014 1.92668 A26 2.00822 0.00007 0.00004 -0.00129 -0.00121 2.00701 A27 1.94947 0.00003 0.00086 0.00026 0.00110 1.95057 A28 1.87820 -0.00008 0.00126 0.00042 0.00166 1.87985 A29 1.91079 -0.00007 -0.00132 -0.00044 -0.00176 1.90903 A30 1.78389 0.00000 -0.00027 0.00028 0.00001 1.78390 A31 1.68786 -0.00004 0.00127 0.00136 0.00255 1.69041 A32 1.88395 -0.00015 -0.00016 -0.00112 -0.00129 1.88266 A33 1.91643 0.00014 -0.00265 0.00091 -0.00173 1.91469 A34 2.05900 0.00018 -0.00208 0.00030 -0.00177 2.05723 D1 -0.00013 0.00000 -0.00084 -0.00003 -0.00087 -0.00100 D2 3.13787 0.00003 0.00008 0.00018 0.00026 3.13813 D3 -3.13969 -0.00001 0.00002 -0.00040 -0.00037 -3.14007 D4 -0.00170 0.00003 0.00094 -0.00019 0.00076 -0.00094 D5 -0.00551 0.00001 0.00124 0.00063 0.00186 -0.00365 D6 3.13942 0.00001 0.00073 0.00074 0.00147 3.14088 D7 3.13405 0.00001 0.00038 0.00099 0.00137 3.13542 D8 -0.00420 0.00002 -0.00014 0.00111 0.00097 -0.00323 D9 0.00600 -0.00002 -0.00077 -0.00139 -0.00216 0.00384 D10 -3.11396 0.00001 0.00045 -0.00287 -0.00241 -3.11637 D11 -3.13199 -0.00005 -0.00169 -0.00160 -0.00330 -3.13529 D12 0.03123 -0.00003 -0.00047 -0.00308 -0.00355 0.02768 D13 -0.00620 0.00003 0.00196 0.00221 0.00416 -0.00204 D14 3.10151 0.00006 0.00793 0.00145 0.00937 3.11088 D15 3.11279 0.00000 0.00066 0.00371 0.00436 3.11715 D16 -0.06269 0.00003 0.00663 0.00296 0.00957 -0.05312 D17 1.49768 -0.00007 -0.02236 -0.00940 -0.03174 1.46595 D18 -2.69431 -0.00009 -0.01936 -0.00841 -0.02778 -2.72208 D19 -0.54870 -0.00003 -0.01894 -0.00895 -0.02790 -0.57660 D20 -1.62153 -0.00004 -0.02108 -0.01090 -0.03196 -1.65349 D21 0.46966 -0.00007 -0.01808 -0.00990 -0.02799 0.44167 D22 2.61527 -0.00001 -0.01766 -0.01045 -0.02812 2.58715 D23 0.00062 -0.00002 -0.00157 -0.00165 -0.00322 -0.00260 D24 3.13851 0.00000 0.00027 -0.00118 -0.00091 3.13761 D25 -3.10950 -0.00004 -0.00706 -0.00094 -0.00800 -3.11751 D26 0.02839 -0.00002 -0.00521 -0.00048 -0.00570 0.02270 D27 -1.93984 -0.00008 0.00940 0.00498 0.01437 -1.92548 D28 0.18967 -0.00010 0.01063 0.00517 0.01578 0.20545 D29 2.21310 -0.00003 0.01092 0.00485 0.01577 2.22887 D30 1.16876 -0.00005 0.01519 0.00425 0.01942 1.18818 D31 -2.98491 -0.00008 0.01642 0.00443 0.02084 -2.96407 D32 -0.96148 -0.00001 0.01671 0.00411 0.02082 -0.94066 D33 0.00528 0.00000 -0.00003 0.00022 0.00018 0.00546 D34 -3.13965 0.00000 0.00048 0.00010 0.00058 -3.13907 D35 -3.13262 -0.00002 -0.00187 -0.00025 -0.00212 -3.13474 D36 0.00563 -0.00002 -0.00136 -0.00036 -0.00172 0.00391 D37 -0.85176 0.00006 0.01314 0.00848 0.02164 -0.83012 D38 1.12689 0.00016 0.01074 0.00971 0.02045 1.14733 D39 1.26161 0.00001 0.01440 0.00985 0.02427 1.28588 D40 -3.04293 0.00011 0.01200 0.01109 0.02307 -3.01986 D41 -3.02043 0.00000 0.01297 0.00923 0.02223 -2.99820 D42 -1.04178 0.00010 0.01057 0.01046 0.02103 -1.02075 D43 -0.80131 -0.00005 -0.01347 -0.00572 -0.01923 -0.82053 D44 1.35408 -0.00001 -0.01326 -0.00533 -0.01861 1.33548 D45 -2.91750 -0.00012 -0.01437 -0.00554 -0.01993 -2.93743 D46 1.06606 0.00002 0.00131 -0.00055 0.00071 1.06677 D47 -0.88593 0.00016 0.00167 -0.00017 0.00149 -0.88444 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.066452 0.001800 NO RMS Displacement 0.015813 0.001200 NO Predicted change in Energy=-1.022126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.880590 -1.025831 0.173891 2 6 0 1.619072 -1.394245 0.637350 3 6 0 0.531407 -0.503600 0.552038 4 6 0 0.727977 0.767972 -0.012642 5 6 0 2.004381 1.128994 -0.479204 6 6 0 3.075773 0.242610 -0.385321 7 1 0 -0.816702 -0.759065 2.189037 8 1 0 3.712969 -1.724156 0.244300 9 1 0 1.472550 -2.383297 1.068346 10 6 0 -0.783566 -0.947547 1.095864 11 6 0 -0.368666 1.783747 -0.188933 12 1 0 2.159055 2.113102 -0.921046 13 1 0 4.059694 0.534016 -0.747692 14 1 0 -0.607932 1.912379 -1.267200 15 16 0 -2.203262 -0.083557 0.348511 16 8 0 -1.585058 1.481876 0.492422 17 8 0 -2.265999 -0.461385 -1.064002 18 1 0 -0.092840 2.767568 0.247403 19 1 0 -0.921739 -2.039007 0.966893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393539 0.000000 3 C 2.436059 1.408383 0.000000 4 C 2.808250 2.427287 1.405133 0.000000 5 C 2.416102 2.786017 2.428677 1.406137 0.000000 6 C 1.399914 2.418084 2.812343 2.434551 1.393690 7 H 4.219235 2.957055 2.135983 3.092776 4.317729 8 H 1.088793 2.155861 3.421520 3.897037 3.403410 9 H 2.150660 1.088784 2.164621 3.413710 3.874783 10 C 3.779180 2.486452 1.490634 2.540976 3.816479 11 C 4.310805 3.838421 2.567318 1.505159 2.478772 12 H 3.401824 3.875779 3.415603 2.163921 1.089779 13 H 2.161649 3.404875 3.900610 3.419850 2.156478 14 H 4.783263 4.418214 3.231821 2.160610 2.838804 15 S 5.173387 4.051119 2.774216 3.073711 4.456417 16 O 5.131479 4.308076 2.902601 2.472828 3.735325 17 O 5.323379 4.342649 3.230921 3.403024 4.594283 18 H 4.820432 4.517010 3.344103 2.177096 2.758843 19 H 4.014111 2.641976 2.154348 3.400028 4.548583 6 7 8 9 10 6 C 0.000000 7 H 4.773053 0.000000 8 H 2.161159 5.023079 0.000000 9 H 3.402772 3.022375 2.476489 0.000000 10 C 4.301730 1.109797 4.641887 2.674358 0.000000 11 C 3.778602 3.510181 5.399335 4.726000 3.046771 12 H 2.150841 5.174658 4.300841 4.964532 4.700481 13 H 1.088270 5.837437 2.490705 4.301398 5.389889 14 H 4.139507 4.373302 5.846298 5.313756 3.714040 15 S 5.339767 2.401332 6.140376 4.395288 1.822239 16 O 4.901996 2.913879 6.197523 4.961876 2.628427 17 O 5.430539 3.573701 6.249345 4.713534 2.664392 18 H 4.100715 4.090362 5.887255 5.445714 3.872863 19 H 4.797329 1.772828 4.701254 2.421042 1.107705 11 12 13 14 15 11 C 0.000000 12 H 2.652139 0.000000 13 H 4.635129 2.477094 0.000000 14 H 1.111959 2.795770 4.894538 0.000000 15 S 2.672342 5.046474 6.388089 3.023137 0.000000 16 O 1.426527 4.051508 5.856582 2.058246 1.689221 17 O 3.066958 5.121477 6.411340 2.902625 1.463517 18 H 1.111023 2.620044 4.818974 1.814026 3.548664 19 H 4.031783 5.504146 5.863014 4.550066 2.418364 16 17 18 19 16 O 0.000000 17 O 2.581162 0.000000 18 H 1.984881 4.107133 0.000000 19 H 3.614102 2.901803 4.930305 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 -2.951214 -0.860982 0.134282 2 6 0 -1.713227 -1.443367 -0.130611 3 6 0 -0.556037 -0.650635 -0.257208 4 6 0 -0.658838 0.742840 -0.108690 5 6 0 -1.912371 1.320225 0.160575 6 6 0 -3.052745 0.527767 0.278597 7 1 0 0.811427 -1.485869 -1.669600 8 1 0 -3.838088 -1.485094 0.231274 9 1 0 -1.639850 -2.524291 -0.238632 10 6 0 0.731002 -1.332976 -0.573331 11 6 0 0.515431 1.681302 -0.185422 12 1 0 -1.994602 2.400317 0.279976 13 1 0 -4.017990 0.986130 0.484843 14 1 0 0.733925 2.111206 0.816523 15 16 0 2.197648 -0.390266 -0.043426 16 8 0 1.720414 1.099773 -0.680213 17 8 0 2.187325 -0.328097 1.418734 18 1 0 0.337626 2.505183 -0.909287 19 1 0 0.771268 -2.341784 -0.117596 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1381233 0.7401261 0.6187878 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 343.2598813067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002186 -0.001076 -0.000211 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779990378225E-01 A.U. after 15 cycles NFock= 14 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 -0.000049175 -0.000010132 -0.000058341 2 6 0.000041443 -0.000011240 0.000039698 3 6 -0.000306942 0.000142864 0.000005205 4 6 0.000002969 -0.000213116 0.000294340 5 6 0.000047935 -0.000008817 0.000040765 6 6 0.000003025 -0.000045618 -0.000001907 7 1 -0.000061903 -0.000014300 -0.000026710 8 1 -0.000002207 0.000007695 0.000017555 9 1 0.000014417 -0.000000647 0.000023709 10 6 0.000397496 -0.000235572 -0.000001592 11 6 0.000194196 0.000235890 -0.000379155 12 1 -0.000005487 0.000008101 -0.000035525 13 1 -0.000005232 -0.000007923 -0.000024307 14 1 -0.000043575 0.000069287 -0.000081595 15 16 0.000063482 0.000735840 0.000029534 16 8 -0.000332877 -0.000506155 0.000264568 17 8 -0.000002778 -0.000259548 -0.000067313 18 1 0.000004863 0.000080268 0.000045646 19 1 0.000040351 0.000033124 -0.000084575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735840 RMS 0.000178088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000340536 RMS 0.000083694 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.26D-05 DEPred=-1.02D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 1.2411D+00 3.2354D-01 Trust test= 1.23D+00 RLast= 1.08D-01 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00047 0.00347 0.01339 0.01615 0.01799 Eigenvalues --- 0.01992 0.02091 0.02119 0.02121 0.02137 Eigenvalues --- 0.02598 0.04428 0.05842 0.06453 0.06780 Eigenvalues --- 0.07135 0.10245 0.10996 0.12022 0.12307 Eigenvalues --- 0.14643 0.15999 0.16002 0.16005 0.16028 Eigenvalues --- 0.19539 0.21726 0.22001 0.22612 0.22848 Eigenvalues --- 0.24343 0.24656 0.32283 0.32391 0.32681 Eigenvalues --- 0.32985 0.33208 0.34404 0.34875 0.34935 Eigenvalues --- 0.34999 0.35046 0.37843 0.41508 0.41911 Eigenvalues --- 0.44699 0.45736 0.45863 0.46431 0.61400 Eigenvalues --- 0.91319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.41317330D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58805 -0.81443 0.22574 0.00004 0.00060 Iteration 1 RMS(Cart)= 0.01016819 RMS(Int)= 0.00006215 Iteration 2 RMS(Cart)= 0.00007469 RMS(Int)= 0.00001593 Iteration 3 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 2.63341 -0.00006 -0.00005 0.00027 0.00022 2.63363 R2 2.64545 -0.00004 -0.00018 0.00024 0.00007 2.64552 R3 2.05752 -0.00001 -0.00003 0.00007 0.00004 2.05756 R4 2.66146 0.00003 -0.00019 0.00057 0.00038 2.66184 R5 2.05750 0.00001 -0.00005 0.00011 0.00007 2.05757 R6 2.65532 -0.00007 0.00006 0.00010 0.00015 2.65546 R7 2.81689 -0.00032 0.00056 -0.00027 0.00028 2.81717 R8 2.65721 0.00005 -0.00030 0.00043 0.00013 2.65735 R9 2.84434 0.00019 -0.00054 0.00051 -0.00003 2.84431 R10 2.63369 0.00001 -0.00012 0.00036 0.00025 2.63394 R11 2.05938 0.00002 -0.00003 0.00013 0.00009 2.05948 R12 2.05653 0.00000 -0.00002 0.00007 0.00005 2.05658 R13 2.09721 -0.00003 -0.00022 0.00002 -0.00021 2.09701 R14 3.44353 0.00012 -0.00019 0.00036 0.00016 3.44369 R15 2.09326 -0.00003 0.00031 0.00012 0.00043 2.09369 R16 2.10130 0.00010 -0.00003 0.00013 0.00010 2.10140 R17 2.69575 0.00034 -0.00037 0.00044 0.00008 2.69583 R18 2.09953 0.00009 -0.00006 0.00007 0.00000 2.09953 R19 3.19217 -0.00032 -0.00074 -0.00048 -0.00121 3.19095 R20 2.76565 0.00013 0.00039 0.00017 0.00056 2.76620 A1 2.09279 0.00000 -0.00001 -0.00006 -0.00007 2.09272 A2 2.09555 0.00000 -0.00002 0.00001 -0.00002 2.09554 A3 2.09484 0.00001 0.00003 0.00005 0.00009 2.09492 A4 2.10806 0.00001 0.00012 0.00016 0.00027 2.10832 A5 2.08706 -0.00002 -0.00012 -0.00017 -0.00028 2.08677 A6 2.08807 0.00001 0.00000 0.00001 0.00002 2.08809 A7 2.08126 0.00002 -0.00019 -0.00012 -0.00030 2.08096 A8 2.06103 -0.00013 -0.00099 -0.00083 -0.00178 2.05925 A9 2.14069 0.00010 0.00119 0.00096 0.00209 2.14277 A10 2.08595 -0.00005 0.00008 -0.00003 0.00005 2.08601 A11 2.16019 0.00007 -0.00060 0.00012 -0.00052 2.15967 A12 2.03671 -0.00003 0.00055 -0.00010 0.00048 2.03719 A13 2.10851 0.00002 0.00006 0.00015 0.00019 2.10871 A14 2.08888 -0.00001 0.00000 -0.00009 -0.00008 2.08880 A15 2.08579 -0.00001 -0.00005 -0.00006 -0.00011 2.08568 A16 2.08978 0.00000 -0.00005 -0.00008 -0.00014 2.08964 A17 2.09635 0.00000 0.00006 0.00006 0.00011 2.09646 A18 2.09706 0.00000 0.00000 0.00003 0.00002 2.09708 A19 1.91253 0.00004 -0.00030 0.00045 0.00017 1.91270 A20 1.97844 -0.00006 0.00221 0.00089 0.00304 1.98148 A21 1.94016 0.00000 -0.00107 -0.00081 -0.00185 1.93830 A22 1.87570 -0.00004 0.00026 -0.00035 -0.00008 1.87561 A23 1.85283 0.00002 -0.00048 0.00028 -0.00020 1.85263 A24 1.89890 0.00004 -0.00077 -0.00048 -0.00122 1.89769 A25 1.92668 0.00011 0.00020 0.00072 0.00093 1.92761 A26 2.00701 -0.00022 -0.00074 -0.00130 -0.00208 2.00493 A27 1.95057 0.00005 0.00047 0.00026 0.00074 1.95131 A28 1.87985 0.00003 0.00064 0.00062 0.00127 1.88113 A29 1.90903 -0.00004 -0.00067 0.00002 -0.00066 1.90836 A30 1.78390 0.00007 0.00008 -0.00035 -0.00025 1.78365 A31 1.69041 0.00008 0.00114 0.00127 0.00235 1.69276 A32 1.88266 -0.00018 -0.00069 -0.00099 -0.00168 1.88097 A33 1.91469 0.00015 -0.00042 0.00057 0.00017 1.91487 A34 2.05723 0.00002 -0.00060 -0.00037 -0.00100 2.05623 D1 -0.00100 0.00002 -0.00035 0.00076 0.00041 -0.00059 D2 3.13813 0.00001 0.00012 0.00008 0.00021 3.13834 D3 -3.14007 0.00001 -0.00026 0.00064 0.00038 -3.13969 D4 -0.00094 0.00000 0.00021 -0.00003 0.00018 -0.00076 D5 -0.00365 0.00001 0.00077 0.00049 0.00126 -0.00239 D6 3.14088 0.00001 0.00063 0.00038 0.00101 -3.14129 D7 3.13542 0.00002 0.00068 0.00060 0.00128 3.13670 D8 -0.00323 0.00002 0.00054 0.00049 0.00103 -0.00220 D9 0.00384 -0.00003 -0.00098 -0.00128 -0.00226 0.00158 D10 -3.11637 -0.00003 -0.00144 -0.00147 -0.00290 -3.11928 D11 -3.13529 -0.00002 -0.00145 -0.00060 -0.00206 -3.13735 D12 0.02768 -0.00002 -0.00192 -0.00079 -0.00271 0.02498 D13 -0.00204 0.00001 0.00187 0.00056 0.00243 0.00040 D14 3.11088 -0.00004 0.00346 -0.00012 0.00333 3.11421 D15 3.11715 0.00001 0.00233 0.00074 0.00306 3.12022 D16 -0.05312 -0.00004 0.00391 0.00006 0.00397 -0.04915 D17 1.46595 0.00002 -0.01297 -0.00653 -0.01950 1.44645 D18 -2.72208 -0.00004 -0.01139 -0.00607 -0.01748 -2.73956 D19 -0.57660 -0.00003 -0.01157 -0.00666 -0.01825 -0.59485 D20 -1.65349 0.00002 -0.01343 -0.00671 -0.02014 -1.67363 D21 0.44167 -0.00004 -0.01185 -0.00625 -0.01812 0.42355 D22 2.58715 -0.00003 -0.01203 -0.00684 -0.01889 2.56826 D23 -0.00260 0.00002 -0.00148 0.00067 -0.00080 -0.00340 D24 3.13761 -0.00003 -0.00050 -0.00068 -0.00117 3.13643 D25 -3.11751 0.00006 -0.00294 0.00130 -0.00163 -3.11913 D26 0.02270 0.00001 -0.00196 -0.00005 -0.00200 0.02070 D27 -1.92548 0.00003 0.00620 0.00552 0.01173 -1.91374 D28 0.20545 -0.00001 0.00666 0.00596 0.01262 0.21807 D29 2.22887 -0.00003 0.00660 0.00482 0.01142 2.24029 D30 1.18818 -0.00002 0.00774 0.00486 0.01260 1.20079 D31 -2.96407 -0.00006 0.00820 0.00530 0.01349 -2.95058 D32 -0.94066 -0.00008 0.00814 0.00416 0.01229 -0.92837 D33 0.00546 -0.00003 0.00014 -0.00120 -0.00106 0.00441 D34 -3.13907 -0.00003 0.00029 -0.00109 -0.00081 -3.13988 D35 -3.13474 0.00002 -0.00083 0.00014 -0.00069 -3.13543 D36 0.00391 0.00002 -0.00069 0.00025 -0.00044 0.00347 D37 -0.83012 -0.00001 0.00934 0.00578 0.01513 -0.81499 D38 1.14733 0.00013 0.00916 0.00665 0.01581 1.16314 D39 1.28588 -0.00003 0.01055 0.00666 0.01720 1.30307 D40 -3.01986 0.00012 0.01036 0.00753 0.01788 -3.00198 D41 -2.99820 0.00000 0.00974 0.00656 0.01631 -2.98189 D42 -1.02075 0.00014 0.00956 0.00743 0.01699 -1.00376 D43 -0.82053 0.00000 -0.00796 -0.00529 -0.01324 -0.83377 D44 1.33548 0.00001 -0.00772 -0.00477 -0.01249 1.32298 D45 -2.93743 0.00001 -0.00819 -0.00467 -0.01286 -2.95028 D46 1.06677 0.00004 0.00014 0.00001 0.00011 1.06688 D47 -0.88444 0.00017 0.00052 0.00038 0.00089 -0.88354 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.044882 0.001800 NO RMS Displacement 0.010167 0.001200 NO Predicted change in Energy=-3.144447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.883065 -1.023611 0.179407 2 6 0 1.620793 -1.392226 0.641000 3 6 0 0.531812 -0.503394 0.550377 4 6 0 0.728798 0.767721 -0.015382 5 6 0 2.005861 1.128867 -0.480249 6 6 0 3.077994 0.243547 -0.382889 7 1 0 -0.813775 -0.781344 2.186008 8 1 0 3.716096 -1.720786 0.253729 9 1 0 1.474749 -2.380268 1.074557 10 6 0 -0.783712 -0.951496 1.089854 11 6 0 -0.368259 1.782750 -0.193260 12 1 0 2.160470 2.112228 -0.923896 13 1 0 4.062159 0.534922 -0.744705 14 1 0 -0.615968 1.902158 -1.270736 15 16 0 -2.205555 -0.075024 0.361141 16 8 0 -1.578353 1.486439 0.501700 17 8 0 -2.285179 -0.449838 -1.051629 18 1 0 -0.089322 2.770604 0.231848 19 1 0 -0.923971 -2.040677 0.943142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393656 0.000000 3 C 2.436521 1.408586 0.000000 4 C 2.808502 2.427316 1.405211 0.000000 5 C 2.416153 2.785927 2.428845 1.406207 0.000000 6 C 1.399951 2.418168 2.812818 2.434860 1.393822 7 H 4.213285 2.947431 2.136153 3.102458 4.325295 8 H 1.088814 2.155974 3.421945 3.897311 3.403549 9 H 2.150620 1.088819 2.164845 3.413832 3.874730 10 C 3.778805 2.485429 1.490783 2.542624 3.817702 11 C 4.311108 3.838332 2.567017 1.505144 2.479187 12 H 3.401897 3.875739 3.415770 2.163974 1.089828 13 H 2.161775 3.405047 3.901114 3.420147 2.156634 14 H 4.786050 4.417103 3.228085 2.161309 2.845494 15 S 5.179469 4.056388 2.777137 3.076103 4.460192 16 O 5.129179 4.305886 2.900793 2.471209 3.733453 17 O 5.343727 4.360012 3.241101 3.411791 4.607799 18 H 4.820156 4.518966 3.347586 2.177609 2.755390 19 H 4.013881 2.643407 2.153325 3.396691 4.544884 6 7 8 9 10 6 C 0.000000 7 H 4.774463 0.000000 8 H 2.161264 5.013580 0.000000 9 H 3.402786 3.004867 2.476351 0.000000 10 C 4.302310 1.109689 4.641032 2.672502 0.000000 11 C 3.779121 3.526185 5.399677 4.725967 3.048784 12 H 2.150931 5.185595 4.301019 4.964529 4.702106 13 H 1.088298 5.839210 2.490953 4.301481 5.390502 14 H 4.145433 4.380569 5.849486 5.311372 3.707272 15 S 5.345180 2.401265 6.147033 4.400881 1.822324 16 O 4.899882 2.926484 6.195076 4.959942 2.630762 17 O 5.449002 3.571725 6.271728 4.731204 2.663084 18 H 4.098269 4.118241 5.886787 5.448666 3.882317 19 H 4.794972 1.772788 4.701898 2.426201 1.107931 11 12 13 14 15 11 C 0.000000 12 H 2.652707 0.000000 13 H 4.635706 2.477181 0.000000 14 H 1.112013 2.805893 4.902134 0.000000 15 S 2.671019 5.049511 6.393682 3.016464 0.000000 16 O 1.426569 4.050030 5.854425 2.059257 1.688580 17 O 3.065262 5.132670 6.430604 2.892431 1.463812 18 H 1.111026 2.613574 4.815260 1.813646 3.548627 19 H 4.027260 5.499657 5.860378 4.532336 2.417638 16 17 18 19 16 O 0.000000 17 O 2.581008 0.000000 18 H 1.984721 4.103700 0.000000 19 H 3.614364 2.891845 4.934673 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 -2.955014 -0.860254 0.131399 2 6 0 -1.716322 -1.443446 -0.128996 3 6 0 -0.557670 -0.651696 -0.250548 4 6 0 -0.660522 0.742083 -0.104197 5 6 0 -1.914686 1.320263 0.160757 6 6 0 -3.056057 0.528564 0.275753 7 1 0 0.806403 -1.511506 -1.651684 8 1 0 -3.842685 -1.483818 0.224803 9 1 0 -1.643601 -2.524430 -0.237226 10 6 0 0.729467 -1.337967 -0.558352 11 6 0 0.514519 1.679618 -0.180116 12 1 0 -1.996638 2.400494 0.279537 13 1 0 -4.021551 0.987624 0.479415 14 1 0 0.739796 2.102110 0.823539 15 16 0 2.199730 -0.388619 -0.050484 16 8 0 1.714379 1.098060 -0.687292 17 8 0 2.204994 -0.321385 1.411774 18 1 0 0.334730 2.509377 -0.896743 19 1 0 0.770591 -2.338341 -0.083935 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1432685 0.7384990 0.6172733 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 343.1896248930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001014 -0.000677 -0.000158 Ang= 0.14 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) = -0.780043524860E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.000171262 0.000029821 -0.000027582 2 6 0.000113224 0.000076747 -0.000050653 3 6 -0.000204375 0.000141524 -0.000029319 4 6 0.000038535 -0.000291588 0.000336884 5 6 0.000063687 -0.000093996 0.000035710 6 6 -0.000124328 -0.000013403 0.000021264 7 1 -0.000049413 0.000023603 -0.000004286 8 1 -0.000018639 0.000020554 0.000011738 9 1 0.000003785 0.000017024 0.000001624 10 6 0.000403921 -0.000180055 -0.000018030 11 6 0.000196408 0.000236329 -0.000399416 12 1 -0.000009477 -0.000010646 -0.000004632 13 1 -0.000028069 -0.000010717 -0.000003975 14 1 -0.000027224 0.000012915 -0.000041403 15 16 0.000034158 0.000461064 -0.000058748 16 8 -0.000292337 -0.000350412 0.000210004 17 8 0.000012556 -0.000153682 0.000041587 18 1 0.000039620 0.000055241 0.000054732 19 1 0.000019230 0.000029677 -0.000075498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461064 RMS 0.000151753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000324142 RMS 0.000077849 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -5.31D-06 DEPred=-3.14D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 1.2411D+00 2.1842D-01 Trust test= 1.69D+00 RLast= 7.28D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00293 0.01426 0.01614 0.01770 Eigenvalues --- 0.01974 0.02078 0.02118 0.02121 0.02137 Eigenvalues --- 0.02544 0.04403 0.05518 0.05985 0.06768 Eigenvalues --- 0.07153 0.10291 0.10953 0.11887 0.12167 Eigenvalues --- 0.14058 0.15993 0.16001 0.16004 0.16022 Eigenvalues --- 0.19542 0.21641 0.22001 0.22597 0.22911 Eigenvalues --- 0.24465 0.24732 0.31806 0.32362 0.32831 Eigenvalues --- 0.32851 0.33220 0.34374 0.34871 0.34931 Eigenvalues --- 0.35001 0.35034 0.37798 0.40358 0.41556 Eigenvalues --- 0.43754 0.45000 0.45852 0.46530 0.65451 Eigenvalues --- 0.91600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.14313560D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.18807 -0.90142 -0.91356 0.64484 -0.01792 Iteration 1 RMS(Cart)= 0.01019503 RMS(Int)= 0.00006338 Iteration 2 RMS(Cart)= 0.00007813 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63363 -0.00022 -0.00022 -0.00018 -0.00040 2.63323 R2 2.64552 -0.00013 -0.00025 0.00005 -0.00020 2.64532 R3 2.05756 -0.00003 -0.00004 0.00000 -0.00004 2.05752 R4 2.66184 -0.00008 0.00005 0.00030 0.00035 2.66219 R5 2.05757 -0.00002 0.00000 0.00002 0.00002 2.05759 R6 2.65546 -0.00021 -0.00034 -0.00017 -0.00051 2.65496 R7 2.81717 -0.00032 -0.00060 0.00013 -0.00047 2.81671 R8 2.65735 -0.00008 -0.00004 0.00000 -0.00004 2.65731 R9 2.84431 0.00011 0.00012 -0.00006 0.00006 2.84437 R10 2.63394 -0.00017 -0.00010 -0.00023 -0.00034 2.63360 R11 2.05948 -0.00001 0.00011 -0.00007 0.00004 2.05952 R12 2.05658 -0.00003 0.00000 -0.00006 -0.00006 2.05653 R13 2.09701 0.00000 -0.00006 -0.00006 -0.00012 2.09689 R14 3.44369 0.00009 0.00029 0.00050 0.00080 3.44449 R15 2.09369 -0.00002 0.00032 0.00009 0.00042 2.09410 R16 2.10140 0.00005 0.00014 -0.00018 -0.00004 2.10136 R17 2.69583 0.00030 0.00068 0.00023 0.00091 2.69673 R18 2.09953 0.00008 0.00027 -0.00010 0.00017 2.09971 R19 3.19095 -0.00020 -0.00125 -0.00042 -0.00167 3.18928 R20 2.76620 0.00000 0.00053 -0.00010 0.00043 2.76663 A1 2.09272 0.00001 -0.00007 0.00002 -0.00005 2.09268 A2 2.09554 0.00000 -0.00010 0.00007 -0.00003 2.09550 A3 2.09492 0.00000 0.00017 -0.00008 0.00008 2.09500 A4 2.10832 0.00001 0.00033 0.00000 0.00033 2.10865 A5 2.08677 0.00000 -0.00035 0.00008 -0.00028 2.08650 A6 2.08809 0.00000 0.00002 -0.00008 -0.00006 2.08803 A7 2.08096 0.00000 -0.00029 -0.00016 -0.00045 2.08051 A8 2.05925 -0.00009 -0.00213 0.00009 -0.00205 2.05720 A9 2.14277 0.00009 0.00245 0.00006 0.00253 2.14530 A10 2.08601 -0.00002 -0.00001 0.00015 0.00014 2.08615 A11 2.15967 0.00012 -0.00005 0.00021 0.00018 2.15985 A12 2.03719 -0.00010 0.00000 -0.00037 -0.00036 2.03683 A13 2.10871 0.00000 0.00025 -0.00004 0.00021 2.10891 A14 2.08880 -0.00001 -0.00006 -0.00010 -0.00015 2.08864 A15 2.08568 0.00000 -0.00019 0.00014 -0.00005 2.08563 A16 2.08964 0.00000 -0.00020 0.00003 -0.00018 2.08947 A17 2.09646 0.00000 0.00025 -0.00008 0.00016 2.09663 A18 2.09708 0.00000 -0.00004 0.00005 0.00001 2.09709 A19 1.91270 0.00003 0.00093 -0.00008 0.00087 1.91357 A20 1.98148 -0.00005 0.00239 0.00015 0.00255 1.98403 A21 1.93830 0.00001 -0.00196 0.00007 -0.00189 1.93641 A22 1.87561 -0.00003 -0.00057 -0.00001 -0.00059 1.87502 A23 1.85263 0.00003 0.00026 0.00025 0.00052 1.85314 A24 1.89769 0.00002 -0.00116 -0.00038 -0.00155 1.89614 A25 1.92761 0.00006 0.00147 -0.00021 0.00125 1.92886 A26 2.00493 -0.00020 -0.00282 -0.00022 -0.00304 2.00189 A27 1.95131 0.00002 0.00065 -0.00021 0.00045 1.95176 A28 1.88113 0.00004 0.00099 0.00028 0.00128 1.88240 A29 1.90836 0.00000 -0.00027 0.00038 0.00011 1.90847 A30 1.78365 0.00008 -0.00008 0.00004 -0.00004 1.78361 A31 1.69276 0.00006 0.00273 0.00043 0.00315 1.69591 A32 1.88097 -0.00015 -0.00216 -0.00057 -0.00273 1.87824 A33 1.91487 0.00010 0.00120 0.00002 0.00124 1.91610 A34 2.05623 -0.00002 -0.00040 -0.00007 -0.00046 2.05577 D1 -0.00059 0.00001 0.00066 0.00005 0.00071 0.00011 D2 3.13834 0.00000 0.00021 0.00020 0.00041 3.13875 D3 -3.13969 0.00000 0.00020 0.00015 0.00035 -3.13933 D4 -0.00076 -0.00001 -0.00025 0.00030 0.00006 -0.00070 D5 -0.00239 0.00000 0.00111 -0.00021 0.00089 -0.00150 D6 -3.14129 0.00000 0.00094 -0.00001 0.00093 -3.14037 D7 3.13670 0.00001 0.00157 -0.00032 0.00124 3.13795 D8 -0.00220 0.00001 0.00140 -0.00012 0.00128 -0.00092 D9 0.00158 -0.00001 -0.00245 0.00028 -0.00217 -0.00058 D10 -3.11928 -0.00002 -0.00415 0.00061 -0.00353 -3.12281 D11 -3.13735 -0.00001 -0.00200 0.00013 -0.00187 -3.13922 D12 0.02498 -0.00001 -0.00370 0.00046 -0.00323 0.02175 D13 0.00040 0.00000 0.00245 -0.00043 0.00202 0.00242 D14 3.11421 -0.00005 0.00096 -0.00049 0.00046 3.11468 D15 3.12022 0.00001 0.00417 -0.00078 0.00339 3.12361 D16 -0.04915 -0.00004 0.00267 -0.00084 0.00184 -0.04732 D17 1.44645 0.00003 -0.01677 -0.00146 -0.01824 1.42821 D18 -2.73956 -0.00002 -0.01525 -0.00142 -0.01667 -2.75623 D19 -0.59485 -0.00003 -0.01652 -0.00176 -0.01828 -0.61313 D20 -1.67363 0.00003 -0.01849 -0.00111 -0.01961 -1.69324 D21 0.42355 -0.00002 -0.01697 -0.00107 -0.01805 0.40550 D22 2.56826 -0.00003 -0.01824 -0.00141 -0.01965 2.54861 D23 -0.00340 0.00001 -0.00072 0.00027 -0.00045 -0.00385 D24 3.13643 -0.00002 -0.00152 0.00057 -0.00094 3.13549 D25 -3.11913 0.00005 0.00066 0.00032 0.00099 -3.11814 D26 0.02070 0.00003 -0.00014 0.00062 0.00050 0.02120 D27 -1.91374 0.00005 0.01189 0.00192 0.01382 -1.89993 D28 0.21807 0.00001 0.01229 0.00196 0.01426 0.23233 D29 2.24029 -0.00001 0.01077 0.00172 0.01249 2.25278 D30 1.20079 0.00000 0.01044 0.00187 0.01231 1.21310 D31 -2.95058 -0.00004 0.01084 0.00191 0.01275 -2.93783 D32 -0.92837 -0.00006 0.00931 0.00167 0.01098 -0.91738 D33 0.00441 -0.00001 -0.00108 0.00006 -0.00102 0.00339 D34 -3.13988 -0.00002 -0.00091 -0.00014 -0.00105 -3.14093 D35 -3.13543 0.00002 -0.00029 -0.00025 -0.00053 -3.13596 D36 0.00347 0.00001 -0.00012 -0.00045 -0.00056 0.00291 D37 -0.81499 -0.00001 0.01516 0.00143 0.01658 -0.79841 D38 1.16314 0.00008 0.01697 0.00148 0.01845 1.18158 D39 1.30307 -0.00002 0.01747 0.00143 0.01889 1.32196 D40 -3.00198 0.00007 0.01928 0.00147 0.02075 -2.98123 D41 -2.98189 0.00000 0.01690 0.00152 0.01841 -2.96348 D42 -1.00376 0.00010 0.01871 0.00156 0.02027 -0.98349 D43 -0.83377 0.00002 -0.01169 -0.00120 -0.01287 -0.84664 D44 1.32298 0.00000 -0.01096 -0.00141 -0.01237 1.31061 D45 -2.95028 0.00005 -0.01092 -0.00085 -0.01177 -2.96205 D46 1.06688 0.00001 -0.00090 -0.00038 -0.00127 1.06562 D47 -0.88354 0.00012 -0.00003 0.00005 0.00001 -0.88353 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.046246 0.001800 NO RMS Displacement 0.010196 0.001200 NO Predicted change in Energy=-2.009870D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884854 -1.021502 0.184186 2 6 0 1.622240 -1.390042 0.644267 3 6 0 0.532203 -0.502640 0.549524 4 6 0 0.729817 0.767914 -0.016611 5 6 0 2.007426 1.129115 -0.479873 6 6 0 3.079801 0.244637 -0.380133 7 1 0 -0.811243 -0.803976 2.183258 8 1 0 3.718264 -1.717857 0.261558 9 1 0 1.476503 -2.377290 1.079764 10 6 0 -0.783349 -0.955375 1.084362 11 6 0 -0.367330 1.782161 -0.198598 12 1 0 2.162055 2.111982 -0.924659 13 1 0 4.064076 0.535867 -0.741673 14 1 0 -0.622741 1.891004 -1.275374 15 16 0 -2.207322 -0.066209 0.374376 16 8 0 -1.571695 1.491364 0.509507 17 8 0 -2.304516 -0.441006 -1.037535 18 1 0 -0.085616 2.774207 0.215003 19 1 0 -0.925724 -2.041780 0.918670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393446 0.000000 3 C 2.436730 1.408772 0.000000 4 C 2.808293 2.426922 1.404944 0.000000 5 C 2.415783 2.785357 2.428696 1.406187 0.000000 6 C 1.399845 2.417862 2.812994 2.434828 1.393642 7 H 4.207700 2.938334 2.136525 3.112094 4.332898 8 H 1.088792 2.155747 3.422084 3.897082 3.403224 9 H 2.150273 1.088832 2.164987 3.413486 3.874174 10 C 3.777618 2.483843 1.490536 2.543922 3.818423 11 C 4.310888 3.838188 2.566937 1.505174 2.478921 12 H 3.401573 3.875191 3.415535 2.163880 1.089850 13 H 2.161753 3.404779 3.901257 3.420064 2.156454 14 H 4.787090 4.414774 3.223924 2.162228 2.851504 15 S 5.184498 4.060902 2.779595 3.078217 4.463479 16 O 5.126515 4.303705 2.898973 2.469238 3.730979 17 O 5.362754 4.375904 3.251081 3.422126 4.622673 18 H 4.819964 4.521284 3.351318 2.178024 2.751365 19 H 4.012597 2.644273 2.151923 3.392631 4.540250 6 7 8 9 10 6 C 0.000000 7 H 4.776064 0.000000 8 H 2.161200 5.004452 0.000000 9 H 3.402406 2.987775 2.475844 0.000000 10 C 4.302174 1.109627 4.639278 2.669980 0.000000 11 C 3.778842 3.543784 5.399440 4.725989 3.051748 12 H 2.150755 5.196389 4.300764 4.963996 4.703217 13 H 1.088266 5.841159 2.491050 4.301122 5.390337 14 H 4.149795 4.388689 5.850672 5.307715 3.700815 15 S 5.349727 2.401123 6.152499 4.405592 1.822745 16 O 4.897162 2.940802 6.192273 4.958144 2.634100 17 O 5.467463 3.568630 6.292207 4.746394 2.661010 18 H 4.095458 4.147765 5.886452 5.452151 3.892609 19 H 4.791536 1.773260 4.701419 2.430887 1.108152 11 12 13 14 15 11 C 0.000000 12 H 2.652118 0.000000 13 H 4.635250 2.476955 0.000000 14 H 1.111993 2.815478 4.907900 0.000000 15 S 2.670271 5.052075 6.398320 3.010525 0.000000 16 O 1.427049 4.047577 5.851524 2.060589 1.687696 17 O 3.065775 5.145944 6.449866 2.884997 1.464039 18 H 1.111118 2.605647 4.810961 1.813773 3.548944 19 H 4.022763 5.494177 5.856544 4.513582 2.416947 16 17 18 19 16 O 0.000000 17 O 2.581554 0.000000 18 H 1.985157 4.102433 0.000000 19 H 3.614942 2.879285 4.939096 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 -2.957908 -0.860089 0.128998 2 6 0 -1.718758 -1.443478 -0.127626 3 6 0 -0.559018 -0.652352 -0.244937 4 6 0 -0.662431 0.741333 -0.100660 5 6 0 -1.917247 1.319830 0.160376 6 6 0 -3.058994 0.528652 0.273028 7 1 0 0.802137 -1.536366 -1.634368 8 1 0 -3.846016 -1.483437 0.219390 9 1 0 -1.646318 -2.524481 -0.235977 10 6 0 0.727790 -1.342404 -0.544357 11 6 0 0.512776 1.679005 -0.172838 12 1 0 -1.999205 2.400166 0.278396 13 1 0 -4.024723 0.988049 0.474635 14 1 0 0.743847 2.092410 0.833258 15 16 0 2.201501 -0.386280 -0.058146 16 8 0 1.708228 1.097957 -0.692213 17 8 0 2.222756 -0.318009 1.404146 18 1 0 0.331160 2.515234 -0.881584 19 1 0 0.769983 -2.333672 -0.050790 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1481061 0.7371035 0.6158333 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 343.1301019665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000590 -0.000676 -0.000227 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) = -0.780079909733E-01 A.U. after 14 cycles NFock= 13 Conv=0.75D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069953 -0.000060032 0.000045579 2 6 0.000085266 0.000005221 -0.000020328 3 6 -0.000056451 0.000037671 -0.000019963 4 6 -0.000064517 -0.000142637 0.000095651 5 6 0.000096562 0.000021360 -0.000025375 6 6 -0.000023506 0.000071884 -0.000033685 7 1 0.000007271 0.000013927 -0.000015472 8 1 0.000005158 0.000003260 -0.000005558 9 1 -0.000018446 0.000003173 -0.000006024 10 6 0.000096987 -0.000032083 0.000037105 11 6 0.000004833 0.000091621 -0.000080729 12 1 -0.000004449 0.000002156 0.000007158 13 1 0.000003722 -0.000007126 0.000006987 14 1 -0.000006958 -0.000028717 0.000023705 15 16 0.000014687 0.000122093 -0.000070153 16 8 -0.000069065 -0.000103122 -0.000005016 17 8 0.000010988 0.000000428 0.000071084 18 1 0.000002112 -0.000013230 0.000016065 19 1 -0.000014239 0.000014152 -0.000021035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000142637 RMS 0.000050518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000108521 RMS 0.000022837 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -3.64D-06 DEPred=-2.01D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 7.59D-02 DXNew= 1.2411D+00 2.2770D-01 Trust test= 1.81D+00 RLast= 7.59D-02 DXMaxT set to 7.38D-01 ITU= 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00292 0.01432 0.01613 0.01744 Eigenvalues --- 0.01972 0.02082 0.02117 0.02121 0.02131 Eigenvalues --- 0.02476 0.04288 0.05186 0.05977 0.06754 Eigenvalues --- 0.07136 0.10246 0.10952 0.11654 0.12077 Eigenvalues --- 0.13704 0.16001 0.16003 0.16014 0.16025 Eigenvalues --- 0.19546 0.21374 0.22001 0.22563 0.22764 Eigenvalues --- 0.23904 0.24691 0.31250 0.32342 0.32774 Eigenvalues --- 0.32810 0.33217 0.34372 0.34870 0.34929 Eigenvalues --- 0.35000 0.35033 0.37425 0.38585 0.41725 Eigenvalues --- 0.43227 0.45154 0.45853 0.46646 0.58240 Eigenvalues --- 0.91807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.67830687D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39119 -0.69214 0.12489 0.39370 -0.21764 Iteration 1 RMS(Cart)= 0.00123598 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63323 -0.00006 -0.00008 -0.00010 -0.00018 2.63305 R2 2.64532 0.00005 0.00002 0.00014 0.00017 2.64549 R3 2.05752 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66219 0.00001 0.00017 -0.00006 0.00010 2.66230 R5 2.05759 0.00000 0.00002 -0.00002 0.00000 2.05759 R6 2.65496 -0.00007 -0.00010 -0.00013 -0.00023 2.65473 R7 2.81671 -0.00006 -0.00009 -0.00013 -0.00022 2.81648 R8 2.65731 0.00007 0.00005 0.00020 0.00025 2.65756 R9 2.84437 0.00004 0.00008 0.00009 0.00017 2.84454 R10 2.63360 -0.00004 -0.00007 -0.00004 -0.00012 2.63349 R11 2.05952 0.00000 -0.00001 0.00001 0.00000 2.05952 R12 2.05653 0.00000 -0.00002 0.00002 0.00000 2.05652 R13 2.09689 -0.00001 0.00000 -0.00007 -0.00007 2.09682 R14 3.44449 0.00004 0.00025 0.00005 0.00030 3.44479 R15 2.09410 -0.00001 0.00004 -0.00003 0.00001 2.09411 R16 2.10136 -0.00002 -0.00005 -0.00008 -0.00013 2.10124 R17 2.69673 0.00001 0.00023 -0.00010 0.00012 2.69686 R18 2.09971 -0.00001 0.00000 -0.00002 -0.00003 2.09968 R19 3.18928 -0.00011 -0.00021 -0.00027 -0.00048 3.18881 R20 2.76663 -0.00007 -0.00002 -0.00003 -0.00005 2.76658 A1 2.09268 0.00001 0.00000 0.00002 0.00002 2.09270 A2 2.09550 0.00001 0.00002 0.00004 0.00005 2.09556 A3 2.09500 -0.00001 -0.00002 -0.00006 -0.00008 2.09493 A4 2.10865 0.00001 0.00003 0.00001 0.00004 2.10870 A5 2.08650 0.00002 0.00000 0.00013 0.00012 2.08662 A6 2.08803 -0.00002 -0.00003 -0.00014 -0.00017 2.08786 A7 2.08051 0.00000 -0.00008 0.00003 -0.00005 2.08046 A8 2.05720 0.00000 -0.00011 -0.00004 -0.00015 2.05705 A9 2.14530 -0.00001 0.00019 0.00001 0.00020 2.14550 A10 2.08615 0.00001 0.00005 0.00003 0.00007 2.08622 A11 2.15985 0.00002 0.00016 -0.00001 0.00015 2.16001 A12 2.03683 -0.00003 -0.00021 -0.00002 -0.00023 2.03660 A13 2.10891 -0.00002 0.00001 -0.00007 -0.00006 2.10886 A14 2.08864 0.00000 -0.00005 0.00002 -0.00003 2.08862 A15 2.08563 0.00001 0.00004 0.00005 0.00008 2.08571 A16 2.08947 -0.00001 -0.00001 -0.00003 -0.00003 2.08943 A17 2.09663 -0.00001 -0.00001 -0.00005 -0.00006 2.09656 A18 2.09709 0.00001 0.00002 0.00008 0.00010 2.09719 A19 1.91357 -0.00001 0.00012 -0.00012 0.00000 1.91357 A20 1.98403 0.00000 0.00011 0.00010 0.00021 1.98425 A21 1.93641 0.00001 -0.00009 0.00000 -0.00009 1.93632 A22 1.87502 0.00000 -0.00011 0.00011 0.00000 1.87502 A23 1.85314 0.00001 0.00019 0.00010 0.00030 1.85344 A24 1.89614 -0.00001 -0.00021 -0.00020 -0.00042 1.89572 A25 1.92886 0.00000 0.00007 -0.00005 0.00002 1.92888 A26 2.00189 -0.00002 -0.00031 -0.00004 -0.00035 2.00154 A27 1.95176 0.00000 -0.00007 0.00014 0.00006 1.95182 A28 1.88240 0.00000 0.00014 -0.00017 -0.00003 1.88238 A29 1.90847 0.00002 0.00020 0.00017 0.00038 1.90885 A30 1.78361 0.00000 -0.00002 -0.00004 -0.00006 1.78355 A31 1.69591 0.00002 0.00042 0.00013 0.00055 1.69646 A32 1.87824 -0.00003 -0.00040 -0.00007 -0.00046 1.87778 A33 1.91610 0.00001 0.00017 0.00002 0.00019 1.91629 A34 2.05577 -0.00001 0.00001 -0.00004 -0.00003 2.05574 D1 0.00011 0.00000 0.00015 -0.00002 0.00013 0.00025 D2 3.13875 0.00000 0.00008 -0.00003 0.00005 3.13880 D3 -3.13933 0.00000 0.00013 -0.00005 0.00008 -3.13925 D4 -0.00070 0.00000 0.00006 -0.00006 0.00000 -0.00069 D5 -0.00150 0.00000 -0.00004 -0.00009 -0.00013 -0.00163 D6 -3.14037 0.00000 0.00003 -0.00021 -0.00018 -3.14055 D7 3.13795 0.00000 -0.00002 -0.00006 -0.00008 3.13787 D8 -0.00092 0.00000 0.00005 -0.00018 -0.00013 -0.00105 D9 -0.00058 0.00001 -0.00007 0.00015 0.00008 -0.00050 D10 -3.12281 0.00001 -0.00006 0.00033 0.00026 -3.12254 D11 -3.13922 0.00001 0.00000 0.00016 0.00016 -3.13906 D12 0.02175 0.00001 0.00001 0.00034 0.00034 0.02209 D13 0.00242 -0.00001 -0.00012 -0.00018 -0.00030 0.00212 D14 3.11468 -0.00002 -0.00049 -0.00019 -0.00068 3.11400 D15 3.12361 -0.00001 -0.00013 -0.00037 -0.00050 3.12311 D16 -0.04732 -0.00002 -0.00050 -0.00038 -0.00088 -0.04819 D17 1.42821 0.00000 -0.00111 -0.00060 -0.00171 1.42650 D18 -2.75623 0.00000 -0.00110 -0.00047 -0.00156 -2.75779 D19 -0.61313 -0.00002 -0.00136 -0.00066 -0.00202 -0.61515 D20 -1.69324 0.00000 -0.00111 -0.00041 -0.00151 -1.69475 D21 0.40550 0.00000 -0.00109 -0.00028 -0.00137 0.40414 D22 2.54861 -0.00001 -0.00136 -0.00047 -0.00183 2.54678 D23 -0.00385 0.00001 0.00023 0.00008 0.00031 -0.00354 D24 3.13549 0.00000 0.00010 0.00022 0.00033 3.13581 D25 -3.11814 0.00001 0.00058 0.00009 0.00066 -3.11749 D26 0.02120 0.00001 0.00045 0.00023 0.00067 0.02187 D27 -1.89993 0.00002 0.00145 0.00104 0.00249 -1.89744 D28 0.23233 0.00000 0.00147 0.00074 0.00221 0.23454 D29 2.25278 0.00000 0.00119 0.00076 0.00195 2.25473 D30 1.21310 0.00001 0.00109 0.00103 0.00212 1.21522 D31 -2.93783 -0.00001 0.00111 0.00074 0.00185 -2.93599 D32 -0.91738 -0.00001 0.00083 0.00075 0.00158 -0.91580 D33 0.00339 0.00000 -0.00015 0.00005 -0.00010 0.00329 D34 -3.14093 0.00000 -0.00022 0.00018 -0.00004 -3.14097 D35 -3.13596 0.00000 -0.00002 -0.00008 -0.00011 -3.13607 D36 0.00291 0.00000 -0.00009 0.00004 -0.00006 0.00285 D37 -0.79841 -0.00001 0.00135 0.00043 0.00179 -0.79662 D38 1.18158 0.00001 0.00159 0.00049 0.00208 1.18366 D39 1.32196 -0.00001 0.00149 0.00043 0.00193 1.32389 D40 -2.98123 0.00000 0.00173 0.00049 0.00222 -2.97901 D41 -2.96348 -0.00001 0.00155 0.00051 0.00207 -2.96141 D42 -0.98349 0.00001 0.00179 0.00056 0.00236 -0.98113 D43 -0.84664 0.00001 -0.00084 -0.00044 -0.00129 -0.84793 D44 1.31061 -0.00001 -0.00085 -0.00067 -0.00152 1.30909 D45 -2.96205 0.00002 -0.00058 -0.00056 -0.00114 -2.96319 D46 1.06562 -0.00002 -0.00039 -0.00013 -0.00052 1.06510 D47 -0.88353 0.00001 -0.00018 -0.00012 -0.00030 -0.88383 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004883 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-1.292658D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884967 -1.021417 0.184438 2 6 0 1.622333 -1.390042 0.644113 3 6 0 0.532220 -0.502659 0.549274 4 6 0 0.729911 0.767851 -0.016637 5 6 0 2.007773 1.129378 -0.479345 6 6 0 3.080105 0.244955 -0.379507 7 1 0 -0.810418 -0.805870 2.183158 8 1 0 3.718396 -1.717759 0.261801 9 1 0 1.476365 -2.377366 1.079355 10 6 0 -0.783150 -0.955605 1.084056 11 6 0 -0.367296 1.781990 -0.199607 12 1 0 2.162441 2.112434 -0.923699 13 1 0 4.064533 0.536250 -0.740572 14 1 0 -0.623560 1.888910 -1.276304 15 16 0 -2.207485 -0.065051 0.376127 16 8 0 -1.571102 1.492055 0.509932 17 8 0 -2.306817 -0.440455 -1.035443 18 1 0 -0.085382 2.774618 0.212419 19 1 0 -0.926129 -2.041643 0.916457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.436727 1.408826 0.000000 4 C 2.808234 2.426831 1.404824 0.000000 5 C 2.415782 2.785355 2.428757 1.406319 0.000000 6 C 1.399933 2.417873 2.813055 2.434852 1.393581 7 H 4.206806 2.937379 2.136396 3.112604 4.333163 8 H 1.088797 2.155700 3.422109 3.897028 3.403192 9 H 2.150264 1.088830 2.164930 3.413324 3.874171 10 C 3.777397 2.483674 1.490419 2.543851 3.818459 11 C 4.310893 3.838265 2.567016 1.505264 2.478933 12 H 3.401623 3.875189 3.415550 2.163980 1.089849 13 H 2.161793 3.404746 3.901317 3.420150 2.156456 14 H 4.786809 4.414019 3.223068 2.162272 2.852358 15 S 5.185022 4.061394 2.779831 3.078357 4.463954 16 O 5.126406 4.303779 2.899033 2.469090 3.730757 17 O 5.364723 4.377310 3.251973 3.423403 4.624858 18 H 4.820129 4.521842 3.351932 2.178138 2.750754 19 H 4.012626 2.644506 2.151762 3.392107 4.539980 6 7 8 9 10 6 C 0.000000 7 H 4.775736 0.000000 8 H 2.161235 5.003330 0.000000 9 H 3.402474 2.986195 2.475920 0.000000 10 C 4.302104 1.109589 4.639062 2.669613 0.000000 11 C 3.778811 3.545553 5.399446 4.726000 3.052074 12 H 2.150751 5.196821 4.300789 4.963994 4.703239 13 H 1.088265 5.840773 2.491007 4.301152 5.390263 14 H 4.150177 4.389149 5.850334 5.306593 3.699735 15 S 5.350298 2.401243 6.153095 4.405914 1.822904 16 O 4.896946 2.942581 6.192193 4.958197 2.634677 17 O 5.469823 3.568211 6.294247 4.747258 2.660680 18 H 4.095105 4.150829 5.886648 5.452851 3.893739 19 H 4.791447 1.773431 4.701605 2.431300 1.108157 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635258 2.477064 0.000000 14 H 1.111926 2.817108 4.908657 0.000000 15 S 2.670079 5.052449 6.398968 3.009536 0.000000 16 O 1.427115 4.047161 5.851299 2.060575 1.687443 17 O 3.065881 5.148204 6.452519 2.883975 1.464010 18 H 1.111104 2.604220 4.810435 1.813948 3.548780 19 H 4.022197 5.493797 5.856448 4.510987 2.416764 16 17 18 19 16 O 0.000000 17 O 2.581484 0.000000 18 H 1.985156 4.102272 0.000000 19 H 3.615007 2.877502 4.939524 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 -2.958166 -0.860191 0.128880 2 6 0 -1.718981 -1.443558 -0.127116 3 6 0 -0.559148 -0.652439 -0.244199 4 6 0 -0.662647 0.741149 -0.100214 5 6 0 -1.917706 1.319826 0.159966 6 6 0 -3.059423 0.528681 0.272385 7 1 0 0.801242 -1.538302 -1.633003 8 1 0 -3.846309 -1.483511 0.219180 9 1 0 -1.646316 -2.524579 -0.235120 10 6 0 0.727498 -1.342685 -0.543285 11 6 0 0.512595 1.679003 -0.171299 12 1 0 -1.999684 2.400219 0.277447 13 1 0 -4.025312 0.988022 0.473346 14 1 0 0.744206 2.090548 0.835362 15 16 0 2.201687 -0.385880 -0.059266 16 8 0 1.707682 1.098342 -0.692122 17 8 0 2.224815 -0.318371 1.403004 18 1 0 0.330892 2.516244 -0.878803 19 1 0 0.770188 -2.333040 -0.047922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487444 0.7369550 0.6156463 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 343.1240333579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 -0.000076 -0.000029 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082182931E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028108 -0.000029107 0.000024224 2 6 0.000066341 -0.000015470 -0.000011120 3 6 -0.000010621 0.000047096 -0.000020376 4 6 -0.000019012 -0.000019716 0.000008901 5 6 0.000039362 -0.000005938 -0.000002824 6 6 -0.000026462 0.000045718 -0.000014351 7 1 0.000002537 0.000003573 -0.000004553 8 1 0.000004701 0.000003978 -0.000005657 9 1 -0.000007589 -0.000003166 -0.000002218 10 6 -0.000004694 -0.000009694 0.000021553 11 6 0.000016273 0.000019804 -0.000001056 12 1 -0.000007309 -0.000004193 0.000005185 13 1 0.000001212 -0.000006250 0.000005531 14 1 0.000004433 -0.000009615 -0.000000154 15 16 -0.000000646 0.000039066 -0.000012308 16 8 -0.000025561 -0.000050630 -0.000008507 17 8 0.000003080 0.000005409 0.000021213 18 1 0.000002746 -0.000012236 -0.000001403 19 1 -0.000010683 0.000001370 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066341 RMS 0.000019908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044655 RMS 0.000010192 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -2.27D-07 DEPred=-1.29D-07 R= 1.76D+00 Trust test= 1.76D+00 RLast= 8.88D-03 DXMaxT set to 7.38D-01 ITU= 0 1 1 1 1 1 1 1 1 0 -1 -1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00280 0.01087 0.01612 0.01739 Eigenvalues --- 0.01983 0.02072 0.02118 0.02121 0.02132 Eigenvalues --- 0.02480 0.04330 0.05326 0.05990 0.06547 Eigenvalues --- 0.07006 0.10083 0.10890 0.11474 0.12059 Eigenvalues --- 0.12499 0.15811 0.16002 0.16003 0.16054 Eigenvalues --- 0.19650 0.21390 0.21991 0.22154 0.22616 Eigenvalues --- 0.23222 0.24583 0.29390 0.32222 0.32766 Eigenvalues --- 0.32931 0.33207 0.34261 0.34885 0.34934 Eigenvalues --- 0.35002 0.35046 0.37781 0.38443 0.42158 Eigenvalues --- 0.43098 0.44672 0.46149 0.46390 0.58457 Eigenvalues --- 0.90758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.15938308D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.43164 -0.41430 -0.11168 0.12271 -0.02838 Iteration 1 RMS(Cart)= 0.00039241 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00003 -0.00010 -0.00002 -0.00012 2.63294 R2 2.64549 0.00002 0.00006 0.00004 0.00010 2.64559 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05753 R4 2.66230 0.00004 0.00001 0.00015 0.00016 2.66245 R5 2.05759 0.00000 -0.00001 0.00002 0.00001 2.05760 R6 2.65473 -0.00002 -0.00011 -0.00002 -0.00012 2.65461 R7 2.81648 0.00003 -0.00008 0.00010 0.00003 2.81651 R8 2.65756 0.00001 0.00008 0.00000 0.00009 2.65764 R9 2.84454 -0.00001 0.00004 -0.00005 -0.00001 2.84453 R10 2.63349 -0.00003 -0.00008 -0.00004 -0.00012 2.63336 R11 2.05952 -0.00001 -0.00001 -0.00002 -0.00003 2.05949 R12 2.05652 0.00000 -0.00001 0.00000 -0.00001 2.05651 R13 2.09682 0.00000 -0.00003 -0.00001 -0.00004 2.09678 R14 3.44479 0.00001 0.00011 0.00004 0.00015 3.44494 R15 2.09411 0.00000 -0.00001 0.00000 -0.00001 2.09410 R16 2.10124 0.00000 -0.00007 0.00004 -0.00003 2.10121 R17 2.69686 0.00001 0.00003 0.00007 0.00009 2.69695 R18 2.09968 -0.00001 -0.00002 -0.00003 -0.00005 2.09963 R19 3.18881 -0.00004 -0.00017 -0.00012 -0.00028 3.18852 R20 2.76658 -0.00002 -0.00004 -0.00001 -0.00005 2.76653 A1 2.09270 0.00000 0.00002 -0.00001 0.00000 2.09270 A2 2.09556 0.00001 0.00002 0.00006 0.00009 2.09564 A3 2.09493 -0.00001 -0.00004 -0.00005 -0.00009 2.09484 A4 2.10870 0.00000 0.00001 -0.00001 -0.00001 2.10869 A5 2.08662 0.00001 0.00007 0.00003 0.00010 2.08672 A6 2.08786 0.00000 -0.00008 -0.00001 -0.00009 2.08777 A7 2.08046 -0.00001 -0.00001 -0.00002 -0.00003 2.08043 A8 2.05705 0.00001 0.00001 0.00002 0.00003 2.05708 A9 2.14550 -0.00001 0.00000 0.00000 0.00000 2.14550 A10 2.08622 0.00001 0.00003 0.00001 0.00004 2.08627 A11 2.16001 0.00000 0.00007 0.00001 0.00009 2.16009 A12 2.03660 -0.00001 -0.00011 -0.00002 -0.00013 2.03647 A13 2.10886 0.00000 -0.00004 0.00001 -0.00002 2.10883 A14 2.08862 -0.00001 -0.00001 -0.00006 -0.00006 2.08855 A15 2.08571 0.00001 0.00004 0.00005 0.00009 2.08580 A16 2.08943 0.00000 -0.00001 0.00002 0.00001 2.08944 A17 2.09656 -0.00001 -0.00003 -0.00006 -0.00010 2.09647 A18 2.09719 0.00001 0.00004 0.00004 0.00008 2.09727 A19 1.91357 -0.00001 -0.00003 0.00000 -0.00004 1.91353 A20 1.98425 0.00000 0.00001 0.00002 0.00002 1.98427 A21 1.93632 0.00001 0.00004 0.00006 0.00010 1.93642 A22 1.87502 0.00000 0.00002 -0.00002 0.00000 1.87502 A23 1.85344 0.00000 0.00012 0.00000 0.00011 1.85355 A24 1.89572 -0.00001 -0.00014 -0.00005 -0.00019 1.89553 A25 1.92888 -0.00001 -0.00005 -0.00003 -0.00009 1.92879 A26 2.00154 0.00000 -0.00004 0.00003 -0.00002 2.00152 A27 1.95182 0.00000 0.00000 -0.00005 -0.00005 1.95177 A28 1.88238 0.00000 -0.00006 0.00006 -0.00001 1.88237 A29 1.90885 0.00001 0.00018 0.00000 0.00018 1.90903 A30 1.78355 0.00000 0.00000 0.00001 0.00000 1.78355 A31 1.69646 0.00000 0.00014 0.00003 0.00017 1.69663 A32 1.87778 -0.00001 -0.00013 -0.00003 -0.00015 1.87763 A33 1.91629 0.00000 0.00004 0.00006 0.00009 1.91638 A34 2.05574 0.00001 0.00002 0.00018 0.00021 2.05595 D1 0.00025 0.00000 0.00001 0.00001 0.00002 0.00027 D2 3.13880 0.00000 0.00002 -0.00003 -0.00001 3.13879 D3 -3.13925 0.00000 0.00000 0.00004 0.00004 -3.13921 D4 -0.00069 0.00000 0.00001 0.00000 0.00001 -0.00068 D5 -0.00163 0.00000 -0.00011 -0.00005 -0.00015 -0.00178 D6 -3.14055 0.00000 -0.00012 -0.00002 -0.00014 -3.14069 D7 3.13787 0.00000 -0.00009 -0.00008 -0.00017 3.13770 D8 -0.00105 0.00000 -0.00010 -0.00005 -0.00016 -0.00121 D9 -0.00050 0.00000 0.00015 0.00008 0.00023 -0.00027 D10 -3.12254 0.00001 0.00026 0.00014 0.00040 -3.12214 D11 -3.13906 0.00000 0.00014 0.00013 0.00026 -3.13879 D12 0.02209 0.00001 0.00025 0.00018 0.00043 0.02252 D13 0.00212 -0.00001 -0.00021 -0.00015 -0.00035 0.00176 D14 3.11400 -0.00001 -0.00033 -0.00015 -0.00049 3.11351 D15 3.12311 -0.00001 -0.00032 -0.00021 -0.00053 3.12258 D16 -0.04819 -0.00001 -0.00045 -0.00021 -0.00066 -0.04885 D17 1.42650 0.00000 -0.00011 0.00011 0.00000 1.42650 D18 -2.75779 0.00000 -0.00010 0.00009 -0.00001 -2.75780 D19 -0.61515 0.00000 -0.00026 0.00009 -0.00017 -0.61532 D20 -1.69475 0.00000 0.00000 0.00017 0.00017 -1.69458 D21 0.40414 0.00000 0.00001 0.00015 0.00016 0.40430 D22 2.54678 0.00000 -0.00015 0.00014 0.00000 2.54678 D23 -0.00354 0.00000 0.00011 0.00012 0.00023 -0.00332 D24 3.13581 0.00000 0.00021 -0.00003 0.00018 3.13600 D25 -3.11749 0.00000 0.00023 0.00012 0.00035 -3.11714 D26 0.02187 0.00000 0.00033 -0.00002 0.00030 0.02217 D27 -1.89744 0.00000 0.00061 -0.00010 0.00051 -1.89693 D28 0.23454 0.00000 0.00046 -0.00004 0.00042 0.23496 D29 2.25473 0.00000 0.00043 -0.00005 0.00038 2.25510 D30 1.21522 0.00000 0.00049 -0.00011 0.00038 1.21560 D31 -2.93599 0.00000 0.00034 -0.00004 0.00029 -2.93569 D32 -0.91580 0.00000 0.00030 -0.00006 0.00025 -0.91555 D33 0.00329 0.00000 0.00005 -0.00002 0.00003 0.00332 D34 -3.14097 0.00000 0.00006 -0.00004 0.00002 -3.14096 D35 -3.13607 0.00000 -0.00005 0.00012 0.00007 -3.13600 D36 0.00285 0.00000 -0.00004 0.00010 0.00006 0.00291 D37 -0.79662 0.00001 0.00025 0.00009 0.00033 -0.79629 D38 1.18366 0.00000 0.00031 0.00015 0.00046 1.18412 D39 1.32389 0.00000 0.00023 0.00008 0.00030 1.32419 D40 -2.97901 0.00000 0.00029 0.00014 0.00043 -2.97858 D41 -2.96141 0.00000 0.00030 0.00004 0.00034 -2.96107 D42 -0.98113 0.00000 0.00036 0.00010 0.00047 -0.98066 D43 -0.84793 0.00000 -0.00008 0.00024 0.00016 -0.84777 D44 1.30909 -0.00001 -0.00022 0.00025 0.00003 1.30912 D45 -2.96319 0.00000 -0.00005 0.00028 0.00023 -2.96296 D46 1.06510 -0.00001 -0.00024 -0.00026 -0.00049 1.06461 D47 -0.88383 0.00000 -0.00017 -0.00026 -0.00043 -0.88426 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001200 0.001800 YES RMS Displacement 0.000392 0.001200 YES Predicted change in Energy=-4.079372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0666 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5546 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6257 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8603 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9281 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7593 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8286 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5024 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1242 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.16 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6394 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6889 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9432 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4308 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1942 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6168 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5166 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8311 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8522 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3688 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1899 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2002 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5889 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7952 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0933 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9402 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7867 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0603 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9084 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8546 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2657 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1212 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4188 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9411 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7613 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7326 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0099 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2454 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1023 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1553 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9198 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2029 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6689 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6189 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.253 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7153 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4381 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1862 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6269 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2197 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4716 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6835 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1634 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6429 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.819 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8532 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6849 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6764 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2145 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5828 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 75.0054 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7784 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0257 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884967 -1.021417 0.184438 2 6 0 1.622333 -1.390042 0.644113 3 6 0 0.532220 -0.502659 0.549274 4 6 0 0.729911 0.767851 -0.016637 5 6 0 2.007773 1.129378 -0.479345 6 6 0 3.080105 0.244955 -0.379507 7 1 0 -0.810418 -0.805870 2.183158 8 1 0 3.718396 -1.717759 0.261801 9 1 0 1.476365 -2.377366 1.079355 10 6 0 -0.783150 -0.955605 1.084056 11 6 0 -0.367296 1.781990 -0.199607 12 1 0 2.162441 2.112434 -0.923699 13 1 0 4.064533 0.536250 -0.740572 14 1 0 -0.623560 1.888910 -1.276304 15 16 0 -2.207485 -0.065051 0.376127 16 8 0 -1.571102 1.492055 0.509932 17 8 0 -2.306817 -0.440455 -1.035443 18 1 0 -0.085382 2.774618 0.212419 19 1 0 -0.926129 -2.041643 0.916457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.436727 1.408826 0.000000 4 C 2.808234 2.426831 1.404824 0.000000 5 C 2.415782 2.785355 2.428757 1.406319 0.000000 6 C 1.399933 2.417873 2.813055 2.434852 1.393581 7 H 4.206806 2.937379 2.136396 3.112604 4.333163 8 H 1.088797 2.155700 3.422109 3.897028 3.403192 9 H 2.150264 1.088830 2.164930 3.413324 3.874171 10 C 3.777397 2.483674 1.490419 2.543851 3.818459 11 C 4.310893 3.838265 2.567016 1.505264 2.478933 12 H 3.401623 3.875189 3.415550 2.163980 1.089849 13 H 2.161793 3.404746 3.901317 3.420150 2.156456 14 H 4.786809 4.414019 3.223068 2.162272 2.852358 15 S 5.185022 4.061394 2.779831 3.078357 4.463954 16 O 5.126406 4.303779 2.899033 2.469090 3.730757 17 O 5.364723 4.377310 3.251973 3.423403 4.624858 18 H 4.820129 4.521842 3.351932 2.178138 2.750754 19 H 4.012626 2.644506 2.151762 3.392107 4.539980 6 7 8 9 10 6 C 0.000000 7 H 4.775736 0.000000 8 H 2.161235 5.003330 0.000000 9 H 3.402474 2.986195 2.475920 0.000000 10 C 4.302104 1.109589 4.639062 2.669613 0.000000 11 C 3.778811 3.545553 5.399446 4.726000 3.052074 12 H 2.150751 5.196821 4.300789 4.963994 4.703239 13 H 1.088265 5.840773 2.491007 4.301152 5.390263 14 H 4.150177 4.389149 5.850334 5.306593 3.699735 15 S 5.350298 2.401243 6.153095 4.405914 1.822904 16 O 4.896946 2.942581 6.192193 4.958197 2.634677 17 O 5.469823 3.568211 6.294247 4.747258 2.660680 18 H 4.095105 4.150829 5.886648 5.452851 3.893739 19 H 4.791447 1.773431 4.701605 2.431300 1.108157 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635258 2.477064 0.000000 14 H 1.111926 2.817108 4.908657 0.000000 15 S 2.670079 5.052449 6.398968 3.009536 0.000000 16 O 1.427115 4.047161 5.851299 2.060575 1.687443 17 O 3.065881 5.148204 6.452519 2.883975 1.464010 18 H 1.111104 2.604220 4.810435 1.813948 3.548780 19 H 4.022197 5.493797 5.856448 4.510987 2.416764 16 17 18 19 16 O 0.000000 17 O 2.581484 0.000000 18 H 1.985156 4.102272 0.000000 19 H 3.615007 2.877502 4.939524 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 -2.958166 -0.860191 0.128880 2 6 0 -1.718981 -1.443558 -0.127116 3 6 0 -0.559148 -0.652439 -0.244199 4 6 0 -0.662647 0.741149 -0.100214 5 6 0 -1.917706 1.319826 0.159966 6 6 0 -3.059423 0.528681 0.272385 7 1 0 0.801242 -1.538302 -1.633003 8 1 0 -3.846309 -1.483511 0.219180 9 1 0 -1.646316 -2.524579 -0.235120 10 6 0 0.727498 -1.342685 -0.543285 11 6 0 0.512595 1.679003 -0.171299 12 1 0 -1.999684 2.400219 0.277447 13 1 0 -4.025312 0.988022 0.473346 14 1 0 0.744206 2.090548 0.835362 15 16 0 2.201687 -0.385880 -0.059266 16 8 0 1.707682 1.098342 -0.692122 17 8 0 2.224815 -0.318371 1.403004 18 1 0 0.330892 2.516244 -0.878803 19 1 0 0.770188 -2.333040 -0.047922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487444 0.7369550 0.6156463 ********************************************************************** 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 -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32916 -0.16873 -0.08313 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01216 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05639 0.33993 -0.14655 0.22386 0.23067 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36008 -0.04326 0.37756 -0.14108 10 1PX 0.05298 -0.10718 0.06752 0.08013 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14391 -0.13098 12 1PZ 0.00122 0.01813 -0.01157 -0.03328 0.00313 13 4 C 1S 0.13479 0.37695 0.08390 -0.08713 -0.40047 14 1PX 0.04686 -0.08875 0.12518 0.08308 -0.03689 15 1PY -0.02768 -0.06023 0.06365 -0.18453 -0.07271 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06845 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03072 -0.18250 19 1PY -0.01753 -0.12442 0.04706 0.02038 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33001 -0.15136 -0.27944 0.21813 22 1PX 0.01520 0.11702 -0.02938 -0.05482 -0.04730 23 1PY -0.00478 -0.05082 0.03495 -0.03725 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09274 28 10 C 1S 0.22078 0.08681 -0.01498 0.45342 -0.10450 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02648 0.01805 -0.02467 31 1PZ 0.04483 -0.00092 -0.02279 0.00232 -0.01043 32 11 C 1S 0.15982 0.14886 0.36713 -0.17337 -0.25609 33 1PX 0.05353 -0.05721 0.13873 0.00994 0.20526 34 1PY -0.07906 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00311 -0.06324 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00932 -0.13634 -0.09349 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08982 38 14 H 1S 0.06371 0.05318 0.13148 -0.08096 -0.11101 39 15 S 1S 0.57488 -0.13888 -0.09917 0.05086 0.06382 40 1PX -0.13588 -0.02080 -0.06345 -0.10844 0.00649 41 1PY 0.07377 -0.00682 0.12797 -0.07545 0.11853 42 1PZ 0.20559 -0.10463 -0.20839 -0.14425 -0.06387 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01468 -0.00181 0.00190 0.00674 0.00254 45 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 47 1D-2 -0.00048 -0.00047 -0.01509 0.01484 -0.01171 48 16 O 1S 0.31764 0.03102 0.63197 -0.07077 0.41985 49 1PX -0.04868 -0.05268 -0.17328 0.04223 0.06525 50 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07054 51 1PZ 0.11092 -0.00212 0.09461 -0.03231 0.02651 52 17 O 1S 0.47691 -0.21009 -0.35814 -0.24804 -0.06452 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 55 1PZ -0.27575 0.09664 0.13303 0.05798 0.00456 56 18 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 57 19 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03721 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15409 0.27752 0.24148 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11570 -0.22937 -0.11944 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14612 -0.23185 -0.05528 -0.21924 7 1PY 0.00384 -0.06533 0.01939 -0.17906 -0.00438 8 1PZ 0.00775 0.01800 0.04309 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10862 0.12455 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00276 -0.04638 13 4 C 1S 0.03937 -0.16124 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07640 16 1PZ -0.02033 -0.01276 0.01565 0.05691 -0.00945 17 5 C 1S -0.30929 -0.14324 -0.11101 0.32576 0.10958 18 1PX 0.13417 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20391 -0.19998 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07438 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01327 -0.00668 -0.03113 25 7 H 1S -0.13195 0.16032 -0.07211 0.05887 0.19161 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26765 0.31425 -0.13776 0.06767 0.23355 29 1PX -0.10372 0.08409 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14143 31 1PZ 0.02038 -0.02004 0.01182 -0.01811 -0.11073 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03701 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09359 0.02364 -0.12224 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03920 37 13 H 1S -0.14872 0.12887 -0.12965 -0.11675 -0.17515 38 14 H 1S 0.11729 0.17861 0.01140 0.06192 -0.18259 39 15 S 1S -0.23118 0.01715 0.36663 0.12662 -0.27003 40 1PX 0.10938 -0.07919 -0.05866 0.00424 -0.01587 41 1PY 0.01014 -0.18421 0.05595 -0.02317 -0.07834 42 1PZ 0.17819 -0.00177 -0.13375 -0.03989 -0.01463 43 1D 0 0.03622 -0.00861 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 45 1D-1 0.01086 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01238 -0.00873 0.00271 47 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 48 16 O 1S -0.05571 -0.26179 -0.17251 0.02040 0.22707 49 1PX -0.13406 -0.17676 0.12971 0.05775 0.00497 50 1PY 0.18878 0.14537 -0.27955 -0.01300 0.07394 51 1PZ 0.02174 0.01933 0.03769 0.00465 -0.16492 52 17 O 1S 0.29072 -0.06046 -0.34086 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00850 54 1PY 0.00572 -0.03950 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17971 56 18 H 1S 0.12790 0.19482 -0.03876 0.07553 -0.08693 57 19 H 1S -0.10373 0.16854 -0.11294 0.09997 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00297 0.07403 -0.14154 -0.09302 2 1PX 0.24329 0.02480 0.11909 0.30331 -0.07633 3 1PY 0.12542 0.26021 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6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16918 31 1PZ 1.19148 32 11 C 1S 1.09745 33 1PX 0.82947 34 1PY 0.99118 35 1PZ 1.10136 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83092 40 1PX 1.04367 41 1PY 0.76795 42 1PZ 0.78720 43 1D 0 0.08238 44 1D+1 0.10891 45 1D-1 0.10137 46 1D+2 0.02246 47 1D-2 0.03926 48 16 O 1S 1.86816 49 1PX 1.47886 50 1PY 1.52054 51 1PZ 1.70469 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092781 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807107 Mulliken charges: 1 1 C -0.119034 2 C -0.201269 3 C 0.103060 4 C -0.092781 5 C -0.142160 6 C -0.158012 7 H 0.194850 8 H 0.145596 9 H 0.152067 10 C -0.606980 11 C -0.019458 12 H 0.147643 13 H 0.149182 14 H 0.147102 15 S 1.215898 16 O -0.572252 17 O -0.691572 18 H 0.155229 19 H 0.192893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103060 4 C -0.092781 5 C 0.005483 6 C -0.008830 10 C -0.219238 11 C 0.282873 15 S 1.215898 16 O -0.572252 17 O -0.691572 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4416 Y= -0.9257 Z= -2.6656 Tot= 3.1687 N-N= 3.431240333579D+02 E-N=-6.145790121443D+02 KE=-3.440776255591D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164590 -0.938732 2 O -1.103572 -1.088992 3 O -1.065821 -0.917325 4 O -1.003197 -0.996265 5 O -0.980779 -0.942763 6 O -0.920398 -0.884437 7 O -0.861073 -0.837730 8 O -0.810160 -0.726951 9 O -0.785168 -0.775381 10 O -0.706036 -0.673632 11 O -0.649436 -0.581847 12 O -0.616398 -0.549612 13 O -0.590189 -0.545509 14 O -0.587721 -0.554591 15 O -0.572359 -0.572023 16 O -0.545473 -0.494899 17 O -0.535339 -0.463320 18 O -0.526530 -0.505357 19 O -0.515152 -0.451743 20 O -0.487801 -0.437032 21 O -0.474587 -0.430466 22 O -0.468028 -0.415047 23 O -0.450900 -0.407566 24 O -0.445703 -0.378400 25 O -0.409660 -0.292062 26 O -0.396664 -0.290038 27 O -0.359014 -0.392926 28 O -0.348011 -0.387037 29 O -0.328896 -0.272199 30 V 0.004052 -0.286039 31 V 0.005499 -0.279946 32 V 0.010264 -0.112231 33 V 0.026750 -0.144389 34 V 0.049455 -0.127080 35 V 0.090081 -0.244028 36 V 0.111623 -0.130450 37 V 0.123303 -0.211530 38 V 0.137216 -0.203381 39 V 0.161653 -0.226201 40 V 0.170558 -0.208465 41 V 0.174440 -0.172415 42 V 0.178262 -0.223371 43 V 0.180076 -0.225987 44 V 0.185536 -0.201725 45 V 0.192958 -0.249405 46 V 0.200423 -0.249357 47 V 0.202213 -0.236843 48 V 0.206757 -0.196426 49 V 0.209260 -0.238104 50 V 0.210851 -0.180679 51 V 0.216932 -0.144750 52 V 0.220325 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190809 55 V 0.228729 -0.122990 56 V 0.233968 -0.106302 57 V 0.266745 -0.032241 Total kinetic energy from orbitals=-3.440776255591D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Endo product||0,1|C,2.8849673116,-1.0214173847,0.1844384833| C,1.6223329466,-1.3900423235,0.644112637|C,0.5322197645,-0.5026587318, 0.5492742092|C,0.72991081,0.7678506543,-0.0166367793|C,2.0077728028,1. 1293784179,-0.4793448046|C,3.0801045728,0.2449549229,-0.3795071532|H,- 0.8104181841,-0.8058698354,2.183157688|H,3.7183959965,-1.7177587477,0. 2618008876|H,1.476364631,-2.3773664412,1.0793547423|C,-0.7831500783,-0 .9556051718,1.0840561371|C,-0.367295913,1.7819900789,-0.1996070309|H,2 .1624414221,2.1124341048,-0.9236992453|H,4.0645331506,0.5362500828,-0. 7405716514|H,-0.6235601135,1.8889103761,-1.2763038982|S,-2.2074848392, -0.0650505147,0.3761270864|O,-1.5711016206,1.4920548274,0.5099322751|O ,-2.3068171199,-0.4404554121,-1.0354432805|H,-0.0853824275,2.774618426 6,0.212418725|H,-0.9261291123,-2.0416433287,0.9164569722||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0780082|RMSD=8.449e-009|RMSF=1.991e-005|D ipole=0.5962042,-0.0784969,1.0920329|PG=C01 [X(C8H8O2S1)]||@ SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:49:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.chk" ------------ Endo product ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.8849673116,-1.0214173847,0.1844384833 C,0,1.6223329466,-1.3900423235,0.644112637 C,0,0.5322197645,-0.5026587318,0.5492742092 C,0,0.72991081,0.7678506543,-0.0166367793 C,0,2.0077728028,1.1293784179,-0.4793448046 C,0,3.0801045728,0.2449549229,-0.3795071532 H,0,-0.8104181841,-0.8058698354,2.183157688 H,0,3.7183959965,-1.7177587477,0.2618008876 H,0,1.476364631,-2.3773664412,1.0793547423 C,0,-0.7831500783,-0.9556051718,1.0840561371 C,0,-0.367295913,1.7819900789,-0.1996070309 H,0,2.1624414221,2.1124341048,-0.9236992453 H,0,4.0645331506,0.5362500828,-0.7405716514 H,0,-0.6235601135,1.8889103761,-1.2763038982 S,0,-2.2074848392,-0.0650505147,0.3761270864 O,0,-1.5711016206,1.4920548274,0.5099322751 O,0,-2.3068171199,-0.4404554121,-1.0354432805 H,0,-0.0853824275,2.7746184266,0.212418725 H,0,-0.9261291123,-2.0416433287,0.9164569722 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3999 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4088 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4063 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1096 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1082 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1119 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1111 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6874 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9029 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0666 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0304 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8195 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5546 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6257 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2015 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8603 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9281 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5317 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7593 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6886 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8286 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6688 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5024 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1242 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.16 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 109.6394 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 113.6889 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 110.9432 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 107.4308 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1942 calculate D2E/DX2 analytically ! ! A24 A(15,10,19) 108.6168 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 110.5166 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 114.6797 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 111.8311 calculate D2E/DX2 analytically ! ! A28 A(14,11,16) 107.8522 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3688 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 102.1899 calculate D2E/DX2 analytically ! ! A31 A(10,15,16) 97.2002 calculate D2E/DX2 analytically ! ! A32 A(10,15,17) 107.5889 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.7952 calculate D2E/DX2 analytically ! ! A34 A(11,16,15) 117.7855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0143 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8402 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8656 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0933 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9402 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7867 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0603 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0288 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.9084 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8546 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.2657 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.1212 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.4188 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.9411 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.7613 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 81.7326 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) -158.0099 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -35.2454 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -97.1023 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) 23.1553 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 145.9198 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.2029 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.6689 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -178.6189 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 1.253 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -108.7153 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 13.4381 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 129.1862 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 69.6269 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -168.2197 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -52.4716 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.1886 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9645 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.6835 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.1634 calculate D2E/DX2 analytically ! ! D37 D(3,10,15,16) -45.6429 calculate D2E/DX2 analytically ! ! D38 D(3,10,15,17) 67.819 calculate D2E/DX2 analytically ! ! D39 D(7,10,15,16) 75.8532 calculate D2E/DX2 analytically ! ! D40 D(7,10,15,17) -170.6849 calculate D2E/DX2 analytically ! ! D41 D(19,10,15,16) -169.6764 calculate D2E/DX2 analytically ! ! D42 D(19,10,15,17) -56.2145 calculate D2E/DX2 analytically ! ! D43 D(4,11,16,15) -48.5828 calculate D2E/DX2 analytically ! ! D44 D(14,11,16,15) 75.0054 calculate D2E/DX2 analytically ! ! D45 D(18,11,16,15) -169.7784 calculate D2E/DX2 analytically ! ! D46 D(10,15,16,11) 61.0257 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,11) -50.6397 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 2.884967 -1.021417 0.184438 2 6 0 1.622333 -1.390042 0.644113 3 6 0 0.532220 -0.502659 0.549274 4 6 0 0.729911 0.767851 -0.016637 5 6 0 2.007773 1.129378 -0.479345 6 6 0 3.080105 0.244955 -0.379507 7 1 0 -0.810418 -0.805870 2.183158 8 1 0 3.718396 -1.717759 0.261801 9 1 0 1.476365 -2.377366 1.079355 10 6 0 -0.783150 -0.955605 1.084056 11 6 0 -0.367296 1.781990 -0.199607 12 1 0 2.162441 2.112434 -0.923699 13 1 0 4.064533 0.536250 -0.740572 14 1 0 -0.623560 1.888910 -1.276304 15 16 0 -2.207485 -0.065051 0.376127 16 8 0 -1.571102 1.492055 0.509932 17 8 0 -2.306817 -0.440455 -1.035443 18 1 0 -0.085382 2.774618 0.212419 19 1 0 -0.926129 -2.041643 0.916457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393352 0.000000 3 C 2.436727 1.408826 0.000000 4 C 2.808234 2.426831 1.404824 0.000000 5 C 2.415782 2.785355 2.428757 1.406319 0.000000 6 C 1.399933 2.417873 2.813055 2.434852 1.393581 7 H 4.206806 2.937379 2.136396 3.112604 4.333163 8 H 1.088797 2.155700 3.422109 3.897028 3.403192 9 H 2.150264 1.088830 2.164930 3.413324 3.874171 10 C 3.777397 2.483674 1.490419 2.543851 3.818459 11 C 4.310893 3.838265 2.567016 1.505264 2.478933 12 H 3.401623 3.875189 3.415550 2.163980 1.089849 13 H 2.161793 3.404746 3.901317 3.420150 2.156456 14 H 4.786809 4.414019 3.223068 2.162272 2.852358 15 S 5.185022 4.061394 2.779831 3.078357 4.463954 16 O 5.126406 4.303779 2.899033 2.469090 3.730757 17 O 5.364723 4.377310 3.251973 3.423403 4.624858 18 H 4.820129 4.521842 3.351932 2.178138 2.750754 19 H 4.012626 2.644506 2.151762 3.392107 4.539980 6 7 8 9 10 6 C 0.000000 7 H 4.775736 0.000000 8 H 2.161235 5.003330 0.000000 9 H 3.402474 2.986195 2.475920 0.000000 10 C 4.302104 1.109589 4.639062 2.669613 0.000000 11 C 3.778811 3.545553 5.399446 4.726000 3.052074 12 H 2.150751 5.196821 4.300789 4.963994 4.703239 13 H 1.088265 5.840773 2.491007 4.301152 5.390263 14 H 4.150177 4.389149 5.850334 5.306593 3.699735 15 S 5.350298 2.401243 6.153095 4.405914 1.822904 16 O 4.896946 2.942581 6.192193 4.958197 2.634677 17 O 5.469823 3.568211 6.294247 4.747258 2.660680 18 H 4.095105 4.150829 5.886648 5.452851 3.893739 19 H 4.791447 1.773431 4.701605 2.431300 1.108157 11 12 13 14 15 11 C 0.000000 12 H 2.651994 0.000000 13 H 4.635258 2.477064 0.000000 14 H 1.111926 2.817108 4.908657 0.000000 15 S 2.670079 5.052449 6.398968 3.009536 0.000000 16 O 1.427115 4.047161 5.851299 2.060575 1.687443 17 O 3.065881 5.148204 6.452519 2.883975 1.464010 18 H 1.111104 2.604220 4.810435 1.813948 3.548780 19 H 4.022197 5.493797 5.856448 4.510987 2.416764 16 17 18 19 16 O 0.000000 17 O 2.581484 0.000000 18 H 1.985156 4.102272 0.000000 19 H 3.615007 2.877502 4.939524 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 -2.958166 -0.860191 0.128880 2 6 0 -1.718981 -1.443558 -0.127116 3 6 0 -0.559148 -0.652439 -0.244199 4 6 0 -0.662647 0.741149 -0.100214 5 6 0 -1.917706 1.319826 0.159966 6 6 0 -3.059423 0.528681 0.272385 7 1 0 0.801242 -1.538302 -1.633003 8 1 0 -3.846309 -1.483511 0.219180 9 1 0 -1.646316 -2.524579 -0.235120 10 6 0 0.727498 -1.342685 -0.543285 11 6 0 0.512595 1.679003 -0.171299 12 1 0 -1.999684 2.400219 0.277447 13 1 0 -4.025312 0.988022 0.473346 14 1 0 0.744206 2.090548 0.835362 15 16 0 2.201687 -0.385880 -0.059266 16 8 0 1.707682 1.098342 -0.692122 17 8 0 2.224815 -0.318371 1.403004 18 1 0 0.330892 2.516244 -0.878803 19 1 0 0.770188 -2.333040 -0.047922 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1487444 0.7369550 0.6156463 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.590123974306 -1.625525837364 0.243548485324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.248404038895 -2.727929685416 -0.240214582386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.056636772302 -1.232931608567 -0.461468676912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.252222289810 1.400568009994 -0.189377499567 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.623938319841 2.494110240801 0.302291924399 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.781471460911 0.999061869060 0.514733774904 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.514127399662 -2.906968628063 -3.085927870154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.268470984298 -2.803429672114 0.414189740198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.111086226589 -4.770763191818 -0.444312245083 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 C10 Shell 10 SP 6 bf 28 - 31 1.374772361204 -2.537306256128 -1.026660118169 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 C11 Shell 11 SP 6 bf 32 - 35 0.968664757382 3.172855919604 -0.323707698241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.778855217479 4.535757447528 0.524299439956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -7.606736355966 1.867090799564 0.894493710893 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 1.406345388012 3.950564018930 1.578605873773 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 S15 Shell 15 SPD 6 bf 39 - 47 4.160584748218 -0.729208088235 -0.111996367195 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 O16 Shell 16 SP 6 bf 48 - 51 3.227051450897 2.075566070556 -1.307921876528 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 O17 Shell 17 SP 6 bf 52 - 55 4.204290796940 -0.601633904312 2.651293890603 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 H18 Shell 18 S 6 bf 56 - 56 0.625295991466 4.755012182892 -1.660697911587 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 1.455444475870 -4.408806787008 -0.090558631595 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 343.1240333579 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 3\endo\Endo_prod.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) = -0.780082182952E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.79D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.39D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.51D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.09D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.04D-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 -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 Alpha occ. eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47459 -0.46803 -0.45090 -0.44570 -0.40966 Alpha occ. eigenvalues -- -0.39666 -0.35901 -0.34801 -0.32890 Alpha virt. eigenvalues -- 0.00405 0.00550 0.01026 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16165 Alpha virt. eigenvalues -- 0.17056 0.17444 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20221 0.20676 0.20926 Alpha virt. eigenvalues -- 0.21085 0.21693 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22873 0.23397 0.26675 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10357 -1.06582 -1.00320 -0.98078 1 1 C 1S 0.02550 0.32916 -0.16873 -0.08313 0.39496 2 1PX 0.01645 0.10608 -0.03763 0.05663 0.02484 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01216 4 1PZ -0.00192 -0.01119 0.00359 -0.01931 -0.00331 5 2 C 1S 0.05639 0.33993 -0.14655 0.22386 0.23067 6 1PX 0.02785 -0.00073 0.02544 0.14500 -0.14619 7 1PY 0.02136 0.12817 -0.03649 -0.00817 0.01162 8 1PZ -0.00119 0.01069 -0.00839 -0.02597 0.02453 9 3 C 1S 0.15954 0.36008 -0.04326 0.37756 -0.14108 10 1PX 0.05298 -0.10718 0.06752 0.08013 -0.09554 11 1PY 0.01736 0.05701 0.05008 -0.14391 -0.13098 12 1PZ 0.00122 0.01813 -0.01157 -0.03328 0.00313 13 4 C 1S 0.13479 0.37695 0.08390 -0.08713 -0.40047 14 1PX 0.04686 -0.08875 0.12518 0.08308 -0.03689 15 1PY -0.02768 -0.06023 0.06365 -0.18453 -0.07271 16 1PZ -0.00421 0.00775 -0.01766 -0.03347 -0.00507 17 5 C 1S 0.04280 0.35049 -0.06845 -0.31485 -0.17530 18 1PX 0.02222 0.02264 0.05804 0.03072 -0.18250 19 1PY -0.01753 -0.12442 0.04706 0.02038 -0.03975 20 1PZ -0.00426 -0.01581 -0.00583 -0.00340 0.02528 21 6 C 1S 0.02333 0.33001 -0.15136 -0.27944 0.21813 22 1PX 0.01520 0.11702 -0.02938 -0.05482 -0.04730 23 1PY -0.00478 -0.05082 0.03495 -0.03725 -0.14182 24 1PZ -0.00272 -0.02396 0.00790 0.00547 -0.00563 25 7 H 1S 0.07418 0.03835 0.00243 0.19830 -0.03803 26 8 H 1S 0.00508 0.09404 -0.05571 -0.03074 0.16653 27 9 H 1S 0.01987 0.09969 -0.04913 0.11593 0.09274 28 10 C 1S 0.22078 0.08681 -0.01498 0.45342 -0.10450 29 1PX 0.04333 -0.08734 -0.00319 -0.09112 0.03329 30 1PY 0.07361 0.02218 0.02648 0.01805 -0.02467 31 1PZ 0.04483 -0.00092 -0.02279 0.00232 -0.01043 32 11 C 1S 0.15982 0.14886 0.36713 -0.17337 -0.25609 33 1PX 0.05353 -0.05721 0.13873 0.00994 0.20526 34 1PY -0.07906 -0.04146 -0.08330 -0.02402 -0.00152 35 1PZ -0.00713 -0.00311 -0.06324 -0.00164 -0.04568 36 12 H 1S 0.01293 0.10545 -0.00932 -0.13634 -0.09349 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08982 38 14 H 1S 0.06371 0.05318 0.13148 -0.08096 -0.11101 39 15 S 1S 0.57488 -0.13888 -0.09917 0.05086 0.06382 40 1PX -0.13588 -0.02080 -0.06345 -0.10844 0.00649 41 1PY 0.07377 -0.00682 0.12797 -0.07545 0.11853 42 1PZ 0.20559 -0.10463 -0.20839 -0.14425 -0.06387 43 1D 0 0.05186 -0.02764 -0.05176 -0.03489 -0.00940 44 1D+1 0.01468 -0.00181 0.00190 0.00674 0.00254 45 1D-1 -0.00293 0.00010 -0.01009 -0.00019 -0.01586 46 1D+2 -0.00665 0.00362 -0.00977 0.00605 -0.01815 47 1D-2 -0.00048 -0.00047 -0.01509 0.01484 -0.01171 48 16 O 1S 0.31764 0.03102 0.63197 -0.07077 0.41985 49 1PX -0.04868 -0.05268 -0.17328 0.04223 0.06525 50 1PY -0.10235 0.02504 0.02521 -0.06977 -0.07054 51 1PZ 0.11092 -0.00212 0.09461 -0.03231 0.02651 52 17 O 1S 0.47691 -0.21009 -0.35814 -0.24804 -0.06452 53 1PX -0.03146 -0.00185 -0.00817 -0.01974 0.00555 54 1PY -0.00275 0.00499 0.03227 -0.01372 0.02037 55 1PZ -0.27575 0.09664 0.13303 0.05798 0.00456 56 18 H 1S 0.04353 0.05947 0.13822 -0.08628 -0.11709 57 19 H 1S 0.08060 0.03208 -0.02510 0.19627 -0.03721 6 7 8 9 10 O O O O O Eigenvalues -- -0.92040 -0.86107 -0.81016 -0.78517 -0.70604 1 1 C 1S 0.15409 0.27752 0.24148 -0.07825 0.20995 2 1PX 0.10784 -0.12863 -0.00815 0.17036 -0.08506 3 1PY -0.17455 0.04807 -0.11570 -0.22937 -0.11944 4 1PZ -0.03360 0.02525 -0.00836 -0.04839 -0.00198 5 2 C 1S 0.35181 -0.09063 -0.01114 0.33025 -0.15381 6 1PX -0.04390 -0.14612 -0.23185 -0.05528 -0.21924 7 1PY 0.00384 -0.06533 0.01939 -0.17906 -0.00438 8 1PZ 0.00775 0.01800 0.04309 -0.00653 0.02358 9 3 C 1S 0.09533 -0.20254 -0.15158 -0.24702 -0.13559 10 1PX -0.15679 0.17946 -0.01735 -0.10862 0.12455 11 1PY -0.02402 -0.10228 0.20921 -0.26026 0.11073 12 1PZ 0.02592 -0.03977 0.03572 -0.00276 -0.04638 13 4 C 1S 0.03937 -0.16124 0.23354 -0.15100 0.17307 14 1PX 0.12418 0.18615 0.04460 -0.16047 -0.14670 15 1PY -0.01206 0.16721 0.06152 0.30387 0.07640 16 1PZ -0.02033 -0.01276 0.01565 0.05691 -0.00945 17 5 C 1S -0.30929 -0.14324 -0.11101 0.32576 0.10958 18 1PX 0.13417 -0.09435 0.22512 0.03825 0.24274 19 1PY 0.01746 0.04457 -0.01655 0.17713 0.00783 20 1PZ -0.01982 0.02019 -0.03312 0.01076 -0.05333 21 6 C 1S -0.30404 0.20391 -0.19998 -0.18955 -0.19937 22 1PX -0.04540 -0.12798 -0.01359 0.14634 0.07438 23 1PY -0.14218 -0.12146 -0.18579 0.18242 -0.14809 24 1PZ -0.00552 0.00975 -0.01327 -0.00668 -0.03113 25 7 H 1S -0.13195 0.16032 -0.07211 0.05887 0.19161 26 8 H 1S 0.07436 0.17060 0.14999 -0.04162 0.18232 27 9 H 1S 0.15438 -0.00733 -0.02918 0.25347 -0.07620 28 10 C 1S -0.26765 0.31425 -0.13776 0.06767 0.23355 29 1PX -0.10372 0.08409 0.19904 0.10284 0.03269 30 1PY -0.01931 -0.06455 0.11165 -0.13230 -0.14143 31 1PZ 0.02038 -0.02004 0.01182 -0.01811 -0.11073 32 11 C 1S 0.26714 0.36165 0.00274 0.05395 -0.19460 33 1PX 0.02463 -0.00775 -0.20661 -0.02027 -0.03701 34 1PY 0.02919 0.09684 -0.06650 0.12563 -0.10103 35 1PZ -0.01281 0.00909 0.09359 0.02364 -0.12224 36 12 H 1S -0.13636 -0.03101 -0.07234 0.25042 0.03920 37 13 H 1S -0.14872 0.12887 -0.12965 -0.11675 -0.17515 38 14 H 1S 0.11729 0.17861 0.01140 0.06192 -0.18259 39 15 S 1S -0.23118 0.01715 0.36663 0.12662 -0.27003 40 1PX 0.10938 -0.07920 -0.05866 0.00424 -0.01587 41 1PY 0.01014 -0.18421 0.05595 -0.02317 -0.07834 42 1PZ 0.17819 -0.00177 -0.13375 -0.03989 -0.01463 43 1D 0 0.03622 -0.00861 -0.02630 -0.00559 0.00675 44 1D+1 -0.01158 0.00263 0.00682 0.00200 0.00783 45 1D-1 0.01086 0.02525 -0.01423 -0.00083 -0.00016 46 1D+2 0.00789 0.02104 -0.01238 -0.00873 0.00271 47 1D-2 -0.01018 0.02356 -0.00515 0.00659 0.01474 48 16 O 1S -0.05571 -0.26179 -0.17251 0.02040 0.22707 49 1PX -0.13406 -0.17676 0.12971 0.05775 0.00497 50 1PY 0.18878 0.14537 -0.27955 -0.01300 0.07394 51 1PZ 0.02174 0.01933 0.03769 0.00465 -0.16492 52 17 O 1S 0.29072 -0.06046 -0.34086 -0.09744 0.30251 53 1PX 0.02055 -0.02327 -0.01832 0.00440 0.00850 54 1PY 0.00572 -0.03950 0.01436 -0.01010 -0.03445 55 1PZ -0.00462 0.00242 -0.09486 -0.03718 0.17971 56 18 H 1S 0.12790 0.19482 -0.03876 0.07553 -0.08693 57 19 H 1S -0.10373 0.16854 -0.11294 0.09997 0.15517 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57236 1 1 C 1S -0.03272 0.00297 0.07403 -0.14154 -0.09302 2 1PX 0.24329 0.02480 0.11909 0.30331 -0.07633 3 1PY 0.12542 0.26021 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0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76795 42 1PZ 0.00000 0.78720 43 1D 0 0.00000 0.00000 0.08238 44 1D+1 0.00000 0.00000 0.00000 0.10891 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.10137 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D+2 0.02246 47 1D-2 0.00000 0.03926 48 16 O 1S 0.00000 0.00000 1.86816 49 1PX 0.00000 0.00000 0.00000 1.47886 50 1PY 0.00000 0.00000 0.00000 0.00000 1.52054 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1PZ 1.70469 52 17 O 1S 0.00000 1.88526 53 1PX 0.00000 0.00000 1.77378 54 1PY 0.00000 0.00000 0.00000 1.70568 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32685 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 0.84477 57 19 H 1S 0.00000 0.80711 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10918 6 1PX 0.98328 7 1PY 1.07184 8 1PZ 1.03696 9 3 C 1S 1.07824 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96117 13 4 C 1S 1.10260 14 1PX 0.97857 15 1PY 0.98096 16 1PZ 1.03065 17 5 C 1S 1.10519 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04546 23 1PY 0.99290 24 1PZ 1.01526 25 7 H 1S 0.80515 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16918 31 1PZ 1.19148 32 11 C 1S 1.09745 33 1PX 0.82947 34 1PY 0.99118 35 1PZ 1.10136 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.85290 39 15 S 1S 1.83092 40 1PX 1.04367 41 1PY 0.76795 42 1PZ 0.78720 43 1D 0 0.08238 44 1D+1 0.10891 45 1D-1 0.10137 46 1D+2 0.02246 47 1D-2 0.03926 48 16 O 1S 1.86816 49 1PX 1.47886 50 1PY 1.52054 51 1PZ 1.70469 52 17 O 1S 1.88526 53 1PX 1.77378 54 1PY 1.70568 55 1PZ 1.32685 56 18 H 1S 0.84477 57 19 H 1S 0.80711 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119033 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092782 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142160 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158012 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.805150 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854404 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847933 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606980 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019458 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852898 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.784102 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572252 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691572 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844771 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.807107 Mulliken charges: 1 1 C -0.119033 2 C -0.201269 3 C 0.103060 4 C -0.092782 5 C -0.142160 6 C -0.158012 7 H 0.194850 8 H 0.145596 9 H 0.152067 10 C -0.606980 11 C -0.019458 12 H 0.147643 13 H 0.149182 14 H 0.147102 15 S 1.215898 16 O -0.572252 17 O -0.691572 18 H 0.155229 19 H 0.192893 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026562 2 C -0.049202 3 C 0.103060 4 C -0.092782 5 C 0.005483 6 C -0.008830 10 C -0.219238 11 C 0.282873 15 S 1.215898 16 O -0.572252 17 O -0.691572 APT charges: 1 1 C -0.133475 2 C -0.242743 3 C 0.192383 4 C -0.109761 5 C -0.124428 6 C -0.241832 7 H 0.200802 8 H 0.180702 9 H 0.178505 10 C -0.813859 11 C 0.083837 12 H 0.170479 13 H 0.188373 14 H 0.113383 15 S 1.564276 16 O -0.781100 17 O -0.775134 18 H 0.131737 19 H 0.217871 Sum of APT charges = 0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047227 2 C -0.064238 3 C 0.192383 4 C -0.109761 5 C 0.046051 6 C -0.053459 10 C -0.395186 11 C 0.328957 15 S 1.564276 16 O -0.781100 17 O -0.775134 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4416 Y= -0.9257 Z= -2.6656 Tot= 3.1687 N-N= 3.431240333579D+02 E-N=-6.145790121382D+02 KE=-3.440776255598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164590 -0.938732 2 O -1.103572 -1.088992 3 O -1.065821 -0.917325 4 O -1.003197 -0.996265 5 O -0.980779 -0.942763 6 O -0.920398 -0.884437 7 O -0.861073 -0.837730 8 O -0.810160 -0.726951 9 O -0.785168 -0.775381 10 O -0.706036 -0.673632 11 O -0.649436 -0.581847 12 O -0.616398 -0.549612 13 O -0.590189 -0.545509 14 O -0.587721 -0.554591 15 O -0.572359 -0.572023 16 O -0.545473 -0.494899 17 O -0.535339 -0.463320 18 O -0.526530 -0.505357 19 O -0.515152 -0.451743 20 O -0.487801 -0.437032 21 O -0.474587 -0.430466 22 O -0.468028 -0.415047 23 O -0.450900 -0.407566 24 O -0.445703 -0.378400 25 O -0.409660 -0.292062 26 O -0.396664 -0.290038 27 O -0.359014 -0.392926 28 O -0.348011 -0.387037 29 O -0.328896 -0.272199 30 V 0.004052 -0.286039 31 V 0.005499 -0.279946 32 V 0.010264 -0.112231 33 V 0.026750 -0.144389 34 V 0.049455 -0.127080 35 V 0.090081 -0.244028 36 V 0.111623 -0.130450 37 V 0.123303 -0.211530 38 V 0.137216 -0.203381 39 V 0.161653 -0.226201 40 V 0.170558 -0.208465 41 V 0.174440 -0.172415 42 V 0.178262 -0.223371 43 V 0.180076 -0.225987 44 V 0.185536 -0.201725 45 V 0.192958 -0.249405 46 V 0.200423 -0.249357 47 V 0.202213 -0.236843 48 V 0.206757 -0.196426 49 V 0.209260 -0.238104 50 V 0.210851 -0.180679 51 V 0.216932 -0.144750 52 V 0.220325 -0.229986 53 V 0.222542 -0.228576 54 V 0.226303 -0.190809 55 V 0.228729 -0.122990 56 V 0.233968 -0.106302 57 V 0.266745 -0.032241 Total kinetic energy from orbitals=-3.440776255598D+01 Exact polarizability: 119.836 0.604 102.522 -1.177 0.687 50.100 Approx polarizability: 87.919 -0.831 93.841 -2.997 0.621 44.303 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5593 -0.0937 -0.0888 1.0009 1.4379 2.5223 Low frequencies --- 27.9705 97.2792 141.3691 Diagonal vibrational polarizability: 183.8635952 48.7998169 58.8082005 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 -- 27.9702 97.2792 141.3691 Red. masses -- 4.1162 5.3598 2.9722 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6971 9.0614 11.4175 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.13 0.01 -0.02 0.14 0.04 0.00 0.07 2 6 0.05 -0.01 0.02 0.04 -0.01 0.22 0.04 -0.02 0.11 3 6 0.03 0.01 -0.09 -0.01 0.03 0.05 0.03 -0.01 0.03 4 6 0.02 0.01 -0.09 -0.05 0.04 -0.08 0.03 -0.01 0.02 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 1 0.07 0.31 -0.25 -0.07 0.17 -0.08 -0.04 0.16 -0.14 8 1 0.09 -0.04 0.22 0.05 -0.05 0.28 0.05 -0.01 0.14 9 1 0.06 -0.01 0.02 0.09 -0.02 0.41 0.05 -0.03 0.21 10 6 0.02 0.06 -0.21 -0.01 0.07 -0.06 0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 -0.06 0.05 0.01 0.08 -0.05 0.22 12 1 0.03 -0.01 0.03 -0.14 0.05 -0.42 0.01 0.02 -0.18 13 1 0.07 -0.04 0.22 -0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.09 0.24 -0.26 -0.20 0.10 0.02 0.17 -0.39 0.34 15 16 -0.03 0.00 0.08 0.01 0.02 -0.03 -0.01 -0.02 -0.03 16 8 0.08 0.01 0.02 0.03 0.10 0.19 -0.02 -0.01 -0.06 17 8 -0.25 -0.06 0.08 0.14 -0.29 -0.03 -0.18 0.11 -0.03 18 1 0.01 -0.11 -0.37 0.00 0.03 -0.04 0.10 0.19 0.50 19 1 0.01 -0.05 -0.43 0.02 0.02 -0.16 0.03 -0.06 -0.25 4 5 6 A A A Frequencies -- 225.5533 254.8530 294.4038 Red. masses -- 3.1014 3.3820 7.3361 Frc consts -- 0.0930 0.1294 0.3746 IR Inten -- 5.3638 3.3193 19.5762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 0.04 0.00 0.00 0.11 -0.06 0.00 2 6 0.04 -0.02 0.16 0.03 -0.01 0.00 0.16 0.08 -0.05 3 6 0.03 -0.01 0.18 0.05 -0.02 0.02 0.08 0.19 0.01 4 6 0.04 -0.01 0.18 0.06 -0.02 0.00 -0.06 0.19 0.02 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 -0.15 0.06 0.01 0.01 -0.02 -0.07 0.02 7 1 -0.11 0.22 -0.09 -0.03 -0.61 0.26 0.04 -0.01 0.10 8 1 -0.05 0.03 -0.38 0.04 0.02 0.00 0.19 -0.16 0.01 9 1 0.07 -0.03 0.28 0.02 -0.01 0.00 0.27 0.09 -0.12 10 6 0.00 0.03 -0.04 0.02 -0.12 0.16 0.04 0.08 0.09 11 6 -0.01 0.03 -0.08 0.00 0.06 0.01 0.03 0.07 0.02 12 1 0.04 -0.03 0.28 0.07 -0.01 -0.02 -0.24 0.06 -0.05 13 1 -0.06 0.02 -0.38 0.07 0.01 0.03 -0.07 -0.19 0.06 14 1 0.05 0.27 -0.20 -0.03 0.06 0.02 0.29 -0.16 0.05 15 16 0.00 0.01 -0.02 -0.04 0.07 -0.08 0.03 0.03 0.07 16 8 -0.01 -0.01 -0.05 0.03 0.11 0.03 -0.23 -0.18 -0.32 17 8 -0.06 -0.05 -0.02 -0.22 -0.13 -0.06 -0.03 -0.28 0.09 18 1 -0.11 -0.15 -0.27 -0.04 0.05 0.02 0.08 0.23 0.21 19 1 0.07 -0.05 -0.22 0.05 0.08 0.61 -0.06 0.11 0.17 7 8 9 A A A Frequencies -- 338.9898 393.0234 410.0984 Red. masses -- 5.8846 9.0050 2.4854 Frc consts -- 0.3984 0.8195 0.2463 IR Inten -- 20.3456 26.3253 12.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 0.02 -0.19 -0.04 -0.02 0.02 0.00 0.06 2 6 -0.15 -0.05 0.01 -0.13 0.05 0.00 -0.02 0.00 -0.16 3 6 -0.03 -0.22 -0.02 -0.09 0.05 0.13 0.03 -0.03 0.18 4 6 0.01 -0.21 -0.03 -0.12 0.04 0.00 0.05 -0.03 0.20 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 1 0.18 0.19 -0.08 -0.12 0.14 0.10 -0.11 0.19 -0.05 8 1 -0.16 0.24 0.04 -0.17 -0.08 -0.13 0.02 0.00 0.12 9 1 -0.32 -0.06 0.03 -0.10 0.06 -0.09 -0.09 0.04 -0.55 10 6 0.10 0.00 -0.05 0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 -0.13 0.01 0.09 -0.17 -0.05 -0.01 0.03 0.00 12 1 0.28 -0.01 -0.05 -0.25 -0.03 -0.11 -0.06 0.05 -0.54 13 1 0.08 0.26 0.02 -0.18 -0.07 0.24 0.03 0.01 0.05 14 1 -0.04 -0.26 0.07 0.09 -0.24 -0.01 0.05 0.26 -0.12 15 16 0.07 0.19 0.06 0.31 0.01 -0.07 -0.01 0.00 -0.01 16 8 -0.10 0.02 -0.16 0.25 -0.01 -0.01 -0.02 0.00 0.00 17 8 0.02 -0.16 0.08 -0.22 -0.02 -0.04 -0.01 0.00 -0.01 18 1 -0.20 -0.02 0.18 0.16 -0.14 -0.03 -0.12 -0.14 -0.17 19 1 0.26 -0.04 -0.18 0.07 0.24 0.19 0.06 -0.08 -0.18 10 11 12 A A A Frequencies -- 437.0697 454.8364 568.7210 Red. masses -- 6.2560 2.6995 6.2557 Frc consts -- 0.7041 0.3290 1.1921 IR Inten -- 21.6990 1.4223 1.5867 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.08 -0.02 -0.05 0.19 -0.22 0.02 0.00 2 6 0.08 0.10 -0.03 -0.06 0.01 -0.08 -0.03 0.31 0.07 3 6 0.14 -0.02 -0.12 -0.06 0.02 -0.12 0.18 0.00 -0.05 4 6 -0.11 -0.05 0.06 0.04 0.00 0.12 0.14 0.01 0.03 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 1 0.19 -0.27 -0.01 0.06 -0.13 0.04 0.16 -0.22 -0.09 8 1 0.17 0.06 0.25 0.04 -0.08 0.57 -0.09 -0.17 -0.13 9 1 -0.02 0.09 -0.02 -0.04 0.02 -0.19 -0.05 0.28 0.11 10 6 0.16 -0.11 -0.05 -0.03 0.03 0.00 0.10 -0.21 -0.10 11 6 -0.21 -0.03 0.02 0.06 -0.01 0.00 0.08 0.16 0.02 12 1 0.05 0.07 0.13 0.00 -0.06 0.23 -0.06 -0.26 -0.17 13 1 -0.15 0.09 -0.24 -0.10 0.04 -0.56 -0.14 0.14 0.14 14 1 -0.28 0.24 -0.08 0.14 0.09 -0.07 0.14 0.18 -0.01 15 16 0.16 -0.06 -0.04 0.00 0.02 0.01 -0.01 -0.01 0.03 16 8 -0.22 -0.13 0.17 0.07 0.01 -0.05 0.01 0.06 -0.06 17 8 -0.09 0.07 -0.04 0.01 -0.01 0.02 0.03 0.00 0.03 18 1 -0.16 -0.22 -0.25 -0.02 -0.08 -0.07 0.02 0.15 0.03 19 1 0.08 -0.04 0.09 -0.07 0.10 0.16 0.06 -0.21 -0.12 13 14 15 A A A Frequencies -- 613.8857 639.1789 663.1329 Red. masses -- 6.2120 3.4248 5.8109 Frc consts -- 1.3793 0.8244 1.5056 IR Inten -- 36.0335 26.3902 68.1145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.12 -0.01 -0.02 -0.01 0.08 -0.02 0.00 0.06 2 6 -0.15 -0.04 0.05 -0.03 0.01 -0.08 0.02 0.10 -0.06 3 6 -0.14 0.03 -0.09 0.03 -0.03 0.19 0.08 0.00 0.19 4 6 0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 0.04 -0.19 5 6 0.18 -0.07 -0.07 0.05 -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 1 -0.05 0.07 0.02 -0.11 0.34 0.00 -0.12 0.21 -0.04 8 1 -0.28 0.02 0.01 0.00 -0.01 0.22 0.05 -0.09 0.12 9 1 -0.02 -0.05 0.24 -0.09 0.04 -0.36 -0.01 0.12 -0.34 10 6 -0.08 0.08 0.01 0.03 0.00 0.10 0.01 -0.03 0.02 11 6 0.03 0.24 0.07 -0.06 0.12 -0.04 0.08 -0.08 -0.03 12 1 0.07 -0.08 -0.04 0.10 -0.07 0.39 0.05 -0.09 0.32 13 1 0.30 0.09 0.10 0.02 0.06 -0.20 -0.04 0.04 -0.13 14 1 0.03 0.48 -0.05 -0.19 -0.14 0.10 0.03 -0.23 0.06 15 16 0.13 0.02 -0.02 0.05 -0.10 0.01 -0.09 0.18 -0.05 16 8 -0.21 -0.17 0.10 -0.07 0.14 -0.04 0.03 -0.32 0.17 17 8 -0.05 0.02 -0.02 -0.02 -0.01 0.00 0.00 0.01 -0.05 18 1 0.13 0.07 -0.18 0.00 0.32 0.19 0.46 -0.01 -0.02 19 1 -0.12 0.12 0.07 0.06 -0.15 -0.23 0.17 -0.10 -0.20 16 17 18 A A A Frequencies -- 746.9867 792.7640 828.0618 Red. masses -- 4.9317 1.2670 4.6013 Frc consts -- 1.6213 0.4691 1.8589 IR Inten -- 22.7628 47.7914 13.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.02 -0.01 -0.02 0.06 -0.19 -0.15 -0.01 2 6 0.03 0.05 -0.01 0.00 0.02 0.05 -0.02 0.28 0.01 3 6 0.03 -0.01 -0.08 0.01 0.01 -0.01 0.10 0.10 0.04 4 6 0.06 -0.08 0.02 0.00 -0.01 -0.02 -0.03 -0.02 0.03 5 6 0.06 -0.16 -0.05 0.03 -0.02 0.04 0.06 0.11 -0.02 6 6 -0.06 0.03 0.01 0.03 -0.01 0.05 0.23 -0.11 -0.08 7 1 0.31 0.39 0.14 0.03 -0.16 0.01 -0.03 -0.14 -0.02 8 1 0.07 -0.02 0.15 -0.11 0.04 -0.52 -0.11 -0.16 0.28 9 1 0.03 0.03 0.27 -0.05 0.06 -0.39 0.22 0.27 0.09 10 6 0.21 0.38 0.19 0.02 0.06 -0.04 0.03 0.00 -0.05 11 6 -0.01 -0.06 0.02 -0.02 -0.02 -0.03 -0.12 -0.24 -0.03 12 1 0.17 -0.15 0.03 -0.03 0.02 -0.36 0.01 0.08 0.17 13 1 0.03 0.13 0.18 -0.05 0.07 -0.53 0.31 -0.02 0.25 14 1 -0.02 0.06 -0.03 -0.07 -0.13 0.04 -0.18 -0.24 0.01 15 16 -0.12 -0.08 -0.04 -0.01 -0.01 0.00 -0.02 -0.01 0.01 16 8 -0.03 -0.03 0.02 -0.01 0.00 0.01 -0.02 0.06 0.00 17 8 -0.02 -0.01 -0.06 0.00 0.00 0.01 0.01 0.00 0.01 18 1 -0.11 -0.15 -0.07 0.03 0.06 0.06 -0.26 -0.22 0.01 19 1 0.22 0.32 0.15 0.01 0.15 0.17 -0.02 0.04 0.07 19 20 21 A A A Frequencies -- 854.8580 873.4648 897.5103 Red. masses -- 1.9682 2.7177 1.4063 Frc consts -- 0.8474 1.2216 0.6674 IR Inten -- 41.3066 16.6274 10.1514 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.10 -0.03 0.01 -0.02 0.01 -0.06 2 6 -0.03 0.01 -0.02 -0.06 -0.09 0.04 -0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 -0.09 0.05 0.01 -0.01 0.05 4 6 -0.04 0.03 0.02 -0.06 0.05 0.01 0.00 0.00 0.00 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 1 0.38 0.47 0.03 0.22 -0.38 -0.02 -0.12 -0.18 -0.02 8 1 -0.10 0.01 -0.11 -0.16 0.07 0.06 0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 -0.07 -0.25 0.06 -0.06 0.51 10 6 0.10 -0.10 0.15 0.22 0.03 -0.11 0.02 0.02 -0.05 11 6 0.02 0.02 -0.01 0.06 0.11 0.00 -0.01 0.03 -0.06 12 1 -0.16 0.12 -0.26 -0.11 0.10 0.31 -0.09 0.05 -0.53 13 1 -0.03 -0.03 -0.32 0.03 -0.08 0.26 -0.03 0.02 -0.18 14 1 0.04 0.00 0.00 0.12 0.08 -0.01 -0.04 -0.19 0.05 15 16 -0.02 0.01 -0.01 -0.04 -0.03 0.00 0.00 -0.01 0.00 16 8 0.03 0.00 0.00 0.02 -0.03 0.00 0.00 -0.01 0.02 17 8 -0.02 -0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 18 1 0.05 0.04 0.01 0.16 0.12 0.01 0.11 0.19 0.12 19 1 0.02 -0.33 -0.40 0.43 0.16 0.22 0.12 0.10 0.11 22 23 24 A A A Frequencies -- 943.8577 971.1753 984.4358 Red. masses -- 1.6089 1.7346 1.7163 Frc consts -- 0.8445 0.9639 0.9800 IR Inten -- 2.2843 8.7370 0.4732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.02 0.00 -0.10 -0.02 0.01 -0.13 2 6 -0.02 0.01 -0.10 0.01 -0.01 0.09 0.01 -0.01 0.07 3 6 0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 0.01 -0.08 -0.02 0.01 -0.12 0.01 0.00 0.06 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 1 -0.17 -0.10 -0.02 0.04 0.01 0.00 0.06 0.02 0.01 8 1 -0.04 0.01 -0.19 0.08 -0.05 0.47 0.09 -0.04 0.52 9 1 0.08 -0.04 0.47 -0.06 0.04 -0.41 -0.04 0.02 -0.25 10 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 -0.03 0.11 0.05 -0.04 0.13 -0.02 0.01 -0.05 12 1 0.03 -0.01 0.29 -0.08 0.05 -0.43 0.08 -0.05 0.43 13 1 -0.09 0.03 -0.50 -0.02 -0.02 -0.01 -0.09 0.06 -0.58 14 1 0.05 0.35 -0.08 0.01 0.38 -0.08 0.01 -0.14 0.03 15 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 -0.03 -0.01 0.02 -0.03 0.00 -0.01 0.01 17 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.12 -0.29 -0.22 -0.10 -0.33 -0.25 0.03 0.12 0.09 19 1 0.15 0.04 0.05 -0.01 -0.01 0.00 -0.06 0.00 0.00 25 26 27 A A A Frequencies -- 1058.0140 1070.2398 1092.8775 Red. masses -- 2.3456 5.3108 1.7042 Frc consts -- 1.5470 3.5841 1.1992 IR Inten -- 95.4343 124.4598 39.7592 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 -0.05 0.18 0.02 -0.01 0.05 0.01 2 6 -0.08 -0.04 -0.02 0.17 0.05 -0.03 0.04 0.00 -0.03 3 6 0.06 0.07 0.09 -0.11 -0.17 0.03 -0.02 -0.04 0.07 4 6 0.05 -0.05 -0.03 -0.12 0.16 0.02 -0.04 0.05 0.00 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 1 0.66 -0.13 0.05 0.14 -0.10 0.02 0.71 -0.06 0.04 8 1 -0.12 0.14 0.03 0.27 -0.29 -0.07 0.05 -0.03 0.00 9 1 0.13 -0.04 0.10 -0.38 0.00 0.10 -0.16 -0.03 0.10 10 6 0.00 0.01 -0.06 -0.06 0.00 -0.03 -0.01 0.01 -0.03 11 6 0.02 0.00 0.00 0.06 -0.08 -0.02 -0.01 -0.01 0.01 12 1 0.15 0.01 0.01 -0.40 -0.05 0.06 -0.13 -0.04 0.03 13 1 -0.07 -0.09 0.00 0.17 0.25 0.00 0.07 0.11 0.00 14 1 -0.03 0.01 0.01 0.06 0.06 -0.06 -0.02 0.01 0.00 15 16 0.00 0.01 0.09 0.01 0.00 0.14 0.00 0.00 -0.08 16 8 -0.01 0.00 0.00 -0.06 0.05 0.02 0.00 0.00 0.00 17 8 -0.01 -0.01 -0.19 -0.01 -0.01 -0.27 0.00 0.00 0.13 18 1 -0.06 -0.01 0.01 0.08 -0.04 -0.03 0.07 -0.04 -0.05 19 1 -0.58 0.05 0.08 0.17 0.09 0.13 -0.59 -0.01 0.02 28 29 30 A A A Frequencies -- 1114.6134 1151.5145 1155.3775 Red. masses -- 5.7597 1.2213 1.3544 Frc consts -- 4.2160 0.9541 1.0652 IR Inten -- 37.0893 4.8350 4.0814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 0.01 0.03 0.00 -0.07 -0.06 0.01 2 6 -0.02 -0.11 -0.01 0.00 -0.04 0.00 0.05 -0.05 -0.01 3 6 -0.05 0.09 0.00 -0.01 0.04 0.01 -0.02 0.00 0.01 4 6 0.10 0.10 0.04 0.01 0.06 -0.03 -0.03 0.00 -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 1 -0.05 -0.05 -0.01 -0.04 -0.06 0.00 0.09 0.01 0.00 8 1 -0.08 0.05 0.02 -0.18 0.30 0.06 0.17 -0.40 -0.06 9 1 0.24 -0.07 -0.05 0.03 -0.03 -0.02 0.48 -0.02 -0.08 10 6 0.09 -0.05 0.00 0.04 -0.01 0.00 0.00 -0.01 -0.01 11 6 0.33 -0.26 -0.15 0.00 -0.04 -0.03 -0.02 0.02 0.00 12 1 0.07 0.01 0.03 -0.28 -0.07 0.01 0.39 0.09 -0.06 13 1 -0.07 0.07 0.02 0.08 0.15 0.00 0.16 0.52 0.02 14 1 -0.26 -0.10 0.00 0.59 -0.07 -0.14 0.19 -0.01 -0.04 15 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.28 0.18 0.09 -0.01 0.00 0.05 0.01 -0.01 0.01 17 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.61 -0.10 -0.18 -0.58 0.00 0.17 -0.16 0.01 0.04 19 1 0.03 -0.10 -0.12 -0.01 -0.05 -0.07 0.02 0.00 0.01 31 32 33 A A A Frequencies -- 1162.5053 1204.4340 1235.0024 Red. masses -- 1.3675 1.1580 1.1519 Frc consts -- 1.0888 0.9897 1.0351 IR Inten -- 22.2255 39.4261 44.0342 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 2 6 -0.02 0.06 0.01 -0.01 0.02 0.00 -0.02 -0.02 0.00 3 6 0.00 -0.06 0.00 -0.03 0.00 0.02 0.06 0.01 -0.01 4 6 0.02 -0.06 -0.03 0.02 0.01 0.00 0.01 -0.03 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 1 0.02 0.05 0.00 0.40 0.48 -0.08 -0.24 0.42 -0.12 8 1 0.26 -0.38 -0.08 -0.06 0.12 0.02 0.14 -0.21 -0.04 9 1 -0.27 0.03 0.05 0.26 0.04 -0.02 -0.35 -0.05 0.05 10 6 -0.03 0.02 0.00 -0.07 -0.07 -0.04 0.04 -0.04 -0.02 11 6 0.07 0.01 -0.04 -0.01 -0.01 0.00 0.02 -0.01 -0.01 12 1 0.26 0.09 -0.05 -0.05 -0.01 0.01 -0.28 -0.01 0.04 13 1 -0.24 -0.48 -0.01 -0.07 -0.15 0.00 0.19 0.39 0.00 14 1 0.42 0.00 -0.11 0.02 0.01 -0.01 -0.04 0.08 -0.03 15 16 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 16 8 -0.04 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.29 0.07 0.13 -0.03 0.01 0.02 0.01 0.05 0.07 19 1 -0.10 0.04 0.06 0.45 0.22 0.46 -0.27 0.16 0.39 34 35 36 A A A Frequencies -- 1242.6946 1245.3193 1275.7870 Red. masses -- 1.1661 1.2195 1.4369 Frc consts -- 1.0610 1.1143 1.3779 IR Inten -- 19.1499 4.0983 45.7648 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.03 -0.01 -0.01 -0.05 0.04 0.01 2 6 0.05 0.01 -0.01 -0.05 0.00 0.01 0.01 -0.03 0.00 3 6 0.03 -0.04 -0.01 -0.03 0.03 0.01 -0.05 -0.01 0.01 4 6 -0.06 -0.02 0.00 0.06 0.01 -0.01 0.07 0.04 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 1 -0.17 0.11 -0.03 0.20 -0.21 0.06 -0.24 0.11 -0.05 8 1 -0.24 0.32 0.07 0.21 -0.28 -0.06 0.02 -0.06 -0.01 9 1 0.14 0.01 -0.02 -0.02 0.00 0.00 0.31 0.00 -0.05 10 6 0.01 0.00 0.00 -0.02 0.01 0.01 0.10 -0.02 -0.02 11 6 -0.01 -0.05 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 0.02 -0.04 -0.29 -0.03 0.05 -0.20 0.01 0.04 13 1 -0.04 -0.08 0.00 0.03 0.07 0.00 -0.22 -0.35 0.00 14 1 0.14 0.48 -0.25 -0.18 0.47 -0.18 -0.48 0.03 0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.00 0.01 0.00 0.01 -0.02 -0.01 0.03 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.27 0.31 0.33 0.00 0.30 0.42 -0.41 0.01 0.14 19 1 -0.25 0.04 0.11 0.27 -0.08 -0.21 -0.35 0.03 0.12 37 38 39 A A A Frequencies -- 1282.1343 1304.3020 1347.7622 Red. masses -- 2.0746 1.3128 4.2126 Frc consts -- 2.0093 1.3158 4.5084 IR Inten -- 32.8504 16.5282 1.8507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.14 -0.11 0.01 2 6 0.01 0.06 0.00 0.06 0.00 -0.01 0.14 -0.11 -0.03 3 6 0.06 -0.13 -0.02 0.04 0.01 0.00 0.24 -0.05 -0.05 4 6 -0.05 -0.16 -0.01 -0.04 0.01 0.01 0.21 0.05 -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 1 0.00 -0.10 0.04 0.12 -0.02 0.02 0.07 0.00 0.04 8 1 -0.06 0.10 0.02 -0.17 0.21 0.05 -0.32 0.16 0.07 9 1 0.60 0.10 -0.09 -0.34 -0.03 0.05 -0.42 -0.15 0.05 10 6 -0.09 0.07 0.02 -0.06 0.01 0.01 -0.17 0.07 0.03 11 6 0.14 0.07 -0.03 0.11 0.02 -0.03 -0.13 -0.06 0.02 12 1 -0.65 -0.02 0.11 0.33 0.04 -0.05 -0.45 0.10 0.08 13 1 0.08 0.15 0.00 0.09 0.18 0.00 -0.24 -0.11 0.03 14 1 -0.06 -0.01 0.03 -0.50 0.07 0.09 0.14 -0.09 -0.01 15 16 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.09 0.04 0.02 -0.52 0.05 0.20 0.14 -0.07 -0.09 19 1 -0.09 -0.01 -0.09 0.18 0.00 -0.04 0.13 0.03 -0.03 40 41 42 A A A Frequencies -- 1477.8844 1535.4363 1645.0353 Red. masses -- 4.6875 4.9088 10.4025 Frc consts -- 6.0321 6.8185 16.5858 IR Inten -- 18.4467 35.5892 0.9442 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.04 0.00 0.23 0.02 0.08 0.20 0.01 2 6 0.00 0.18 0.02 -0.20 -0.08 0.03 -0.26 -0.13 0.03 3 6 -0.24 -0.11 0.03 0.23 -0.16 -0.05 0.17 0.44 0.01 4 6 0.26 -0.05 -0.05 0.17 0.19 -0.01 -0.11 -0.32 -0.01 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 1 -0.03 -0.04 0.00 -0.07 0.03 -0.01 0.07 0.01 0.00 8 1 -0.22 0.47 0.08 0.21 -0.14 -0.05 0.07 0.06 -0.01 9 1 -0.05 0.14 0.02 0.49 -0.01 -0.08 0.02 -0.04 -0.01 10 6 0.08 0.00 -0.01 -0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 -0.01 0.01 -0.04 -0.05 0.00 0.02 0.04 0.00 12 1 0.09 0.15 0.00 0.48 0.09 -0.07 -0.18 0.07 0.03 13 1 0.17 0.52 0.02 0.18 0.15 -0.02 0.03 0.14 0.01 14 1 0.06 -0.04 0.01 -0.08 -0.06 0.04 0.08 0.05 -0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.02 -0.05 -0.11 -0.05 -0.02 0.12 0.04 0.03 19 1 -0.12 0.00 0.00 -0.09 0.02 0.03 0.20 -0.01 -0.04 43 44 45 A A A Frequencies -- 1647.5823 2647.9287 2663.4995 Red. masses -- 10.6772 1.0840 1.0861 Frc consts -- 17.0766 4.4782 4.5396 IR Inten -- 16.7127 51.2377 102.2978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.19 0.22 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.26 -0.36 -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 1 0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 0.16 0.71 8 1 0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.16 -0.09 0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 6 0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 12 1 0.06 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.10 0.01 -0.02 0.17 0.34 0.73 0.00 0.00 0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 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 0.08 0.00 -0.05 0.00 0.00 0.00 0.04 -0.62 0.27 46 47 48 A A A Frequencies -- 2711.5837 2732.1026 2747.7426 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5287 4.6094 4.7577 IR Inten -- 65.5748 102.8509 26.3216 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 0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 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 1 0.00 0.00 0.03 -0.05 0.11 0.67 0.00 0.00 0.03 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.38 -0.27 0.04 9 1 0.00 0.00 0.00 0.01 -0.11 -0.01 -0.02 0.35 0.04 10 6 0.00 0.00 0.00 0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 -0.05 0.62 0.07 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.45 -0.22 -0.09 14 1 0.12 0.20 0.52 -0.01 -0.01 -0.02 0.00 0.01 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 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 0.00 0.03 -0.02 -0.03 0.64 -0.33 0.00 0.04 -0.02 49 50 51 A A A Frequencies -- 2752.4761 2757.7641 2767.2894 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1099 205.8713 130.6282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 2 6 -0.01 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -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 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 0.01 0.04 8 1 0.51 0.36 -0.05 0.23 0.16 -0.02 0.45 0.32 -0.05 9 1 0.03 -0.44 -0.04 -0.05 0.68 0.07 -0.03 0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.05 0.62 0.07 -0.02 0.30 0.03 0.03 -0.33 -0.04 13 1 0.10 -0.05 -0.02 -0.53 0.25 0.11 0.54 -0.26 -0.11 14 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 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 -0.04 0.02 0.00 0.05 -0.02 0.00 0.05 -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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 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 -- 839.905032448.916442931.45785 X 0.99998 0.00115 -0.00654 Y -0.00098 0.99966 0.02609 Z 0.00657 -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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14874 0.73695 0.61565 Zero-point vibrational energy 355783.6 (Joules/Mol) 85.03433 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.24 139.96 203.40 324.52 366.68 (Kelvin) 423.58 487.73 565.47 590.04 628.85 654.41 818.26 883.24 919.63 954.10 1074.75 1140.61 1191.39 1229.95 1256.72 1291.32 1358.00 1397.30 1416.38 1522.24 1539.83 1572.40 1603.68 1656.77 1662.33 1672.58 1732.91 1776.89 1787.96 1791.73 1835.57 1844.70 1876.60 1939.13 2126.34 2209.15 2366.84 2370.50 3809.77 3832.18 3901.36 3930.88 3953.38 3960.19 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.591 97.332 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 25.888 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.508 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.914 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137059D-45 -45.863093 -105.603675 Total V=0 0.293381D+17 16.467432 37.917662 Vib (Bot) 0.182139D-59 -59.739598 -137.555507 Vib (Bot) 1 0.740314D+01 0.869416 2.001905 Vib (Bot) 2 0.211077D+01 0.324441 0.747054 Vib (Bot) 3 0.143780D+01 0.157698 0.363113 Vib (Bot) 4 0.874908D+00 -0.058038 -0.133637 Vib (Bot) 5 0.764046D+00 -0.116881 -0.269127 Vib (Bot) 6 0.647992D+00 -0.188430 -0.433876 Vib (Bot) 7 0.548109D+00 -0.261133 -0.601280 Vib (Bot) 8 0.455804D+00 -0.341222 -0.785692 Vib (Bot) 9 0.431382D+00 -0.365138 -0.840761 Vib (Bot) 10 0.396444D+00 -0.401818 -0.925221 Vib (Bot) 11 0.375547D+00 -0.425336 -0.979371 Vib (Bot) 12 0.270959D+00 -0.567097 -1.305790 Vib (Bot) 13 0.239757D+00 -0.620228 -1.428129 Vib (V=0) 0.389877D+03 2.590927 5.965830 Vib (V=0) 1 0.792001D+01 0.898726 2.069392 Vib (V=0) 2 0.266918D+01 0.426379 0.981773 Vib (V=0) 3 0.202226D+01 0.305836 0.704214 Vib (V=0) 4 0.150770D+01 0.178316 0.410587 Vib (V=0) 5 0.141311D+01 0.150175 0.345791 Vib (V=0) 6 0.131847D+01 0.120070 0.276472 Vib (V=0) 7 0.124191D+01 0.094089 0.216647 Vib (V=0) 8 0.117658D+01 0.070621 0.162610 Vib (V=0) 9 0.116037D+01 0.064597 0.148740 Vib (V=0) 10 0.113810D+01 0.056179 0.129358 Vib (V=0) 11 0.112533D+01 0.051279 0.118075 Vib (V=0) 12 0.106870D+01 0.028855 0.066442 Vib (V=0) 13 0.105451D+01 0.023052 0.053078 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879003D+06 5.943990 13.686543 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028110 -0.000029107 0.000024223 2 6 0.000066342 -0.000015470 -0.000011119 3 6 -0.000010621 0.000047096 -0.000020378 4 6 -0.000019014 -0.000019716 0.000008900 5 6 0.000039363 -0.000005939 -0.000002822 6 6 -0.000026461 0.000045719 -0.000014351 7 1 0.000002538 0.000003573 -0.000004553 8 1 0.000004701 0.000003978 -0.000005657 9 1 -0.000007589 -0.000003166 -0.000002218 10 6 -0.000004695 -0.000009692 0.000021553 11 6 0.000016273 0.000019804 -0.000001056 12 1 -0.000007309 -0.000004192 0.000005186 13 1 0.000001212 -0.000006250 0.000005532 14 1 0.000004433 -0.000009615 -0.000000154 15 16 -0.000000645 0.000039066 -0.000012310 16 8 -0.000025562 -0.000050632 -0.000008507 17 8 0.000003080 0.000005410 0.000021215 18 1 0.000002747 -0.000012236 -0.000001403 19 1 -0.000010683 0.000001370 -0.000002081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066342 RMS 0.000019908 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044657 RMS 0.000010192 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00780 0.01148 0.01231 Eigenvalues --- 0.01762 0.01806 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04580 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09103 Eigenvalues --- 0.09384 0.10664 0.10920 0.11174 0.11241 Eigenvalues --- 0.14504 0.15119 0.15695 0.15871 0.16008 Eigenvalues --- 0.16695 0.19255 0.20704 0.24241 0.24998 Eigenvalues --- 0.25241 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35814 0.37869 0.40883 Eigenvalues --- 0.48198 0.49694 0.52482 0.53144 0.53980 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 66.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048106 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63305 -0.00003 0.00000 -0.00016 -0.00016 2.63290 R2 2.64549 0.00002 0.00000 0.00016 0.00016 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66230 0.00004 0.00000 0.00019 0.00019 2.66248 R5 2.05759 0.00000 0.00000 0.00001 0.00001 2.05760 R6 2.65473 -0.00002 0.00000 -0.00015 -0.00015 2.65458 R7 2.81648 0.00003 0.00000 0.00004 0.00004 2.81652 R8 2.65756 0.00001 0.00000 0.00013 0.00013 2.65769 R9 2.84454 -0.00001 0.00000 -0.00003 -0.00003 2.84451 R10 2.63349 -0.00003 0.00000 -0.00017 -0.00017 2.63332 R11 2.05952 -0.00001 0.00000 -0.00003 -0.00003 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09682 0.00000 0.00000 -0.00003 -0.00003 2.09679 R14 3.44479 0.00001 0.00000 0.00011 0.00011 3.44490 R15 2.09411 0.00000 0.00000 -0.00002 -0.00002 2.09409 R16 2.10124 0.00000 0.00000 0.00000 0.00000 2.10124 R17 2.69686 0.00001 0.00000 0.00005 0.00005 2.69690 R18 2.09968 -0.00001 0.00000 -0.00006 -0.00006 2.09963 R19 3.18881 -0.00004 0.00000 -0.00033 -0.00033 3.18848 R20 2.76658 -0.00002 0.00000 -0.00004 -0.00004 2.76654 A1 2.09270 0.00000 0.00000 0.00001 0.00001 2.09271 A2 2.09556 0.00001 0.00000 0.00013 0.00013 2.09569 A3 2.09493 -0.00001 0.00000 -0.00014 -0.00014 2.09479 A4 2.10870 0.00000 0.00000 -0.00002 -0.00002 2.10868 A5 2.08662 0.00001 0.00000 0.00014 0.00014 2.08676 A6 2.08786 0.00000 0.00000 -0.00012 -0.00012 2.08774 A7 2.08046 -0.00001 0.00000 -0.00001 -0.00001 2.08045 A8 2.05705 0.00001 0.00000 0.00002 0.00002 2.05707 A9 2.14550 -0.00001 0.00000 -0.00002 -0.00002 2.14548 A10 2.08622 0.00001 0.00000 0.00004 0.00004 2.08626 A11 2.16001 0.00000 0.00000 0.00006 0.00006 2.16006 A12 2.03660 -0.00001 0.00000 -0.00009 -0.00009 2.03651 A13 2.10886 0.00000 0.00000 -0.00003 -0.00003 2.10883 A14 2.08862 -0.00001 0.00000 -0.00010 -0.00010 2.08852 A15 2.08571 0.00001 0.00000 0.00013 0.00013 2.08584 A16 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A17 2.09656 -0.00001 0.00000 -0.00014 -0.00014 2.09642 A18 2.09719 0.00001 0.00000 0.00012 0.00012 2.09731 A19 1.91357 -0.00001 0.00000 -0.00009 -0.00009 1.91348 A20 1.98425 0.00000 0.00000 0.00000 0.00000 1.98425 A21 1.93632 0.00001 0.00000 0.00012 0.00012 1.93645 A22 1.87502 0.00000 0.00000 0.00001 0.00001 1.87503 A23 1.85344 0.00000 0.00000 0.00008 0.00008 1.85352 A24 1.89572 -0.00001 0.00000 -0.00013 -0.00013 1.89559 A25 1.92888 -0.00001 0.00000 -0.00013 -0.00013 1.92875 A26 2.00154 0.00000 0.00000 0.00004 0.00004 2.00157 A27 1.95182 0.00000 0.00000 0.00001 0.00001 1.95183 A28 1.88238 0.00000 0.00000 -0.00004 -0.00004 1.88234 A29 1.90885 0.00001 0.00000 0.00012 0.00012 1.90897 A30 1.78355 0.00000 0.00000 0.00001 0.00001 1.78357 A31 1.69646 0.00000 0.00000 0.00013 0.00013 1.69659 A32 1.87778 -0.00001 0.00000 -0.00011 -0.00011 1.87767 A33 1.91629 0.00000 0.00000 0.00010 0.00010 1.91639 A34 2.05574 0.00001 0.00000 0.00028 0.00028 2.05603 D1 0.00025 0.00000 0.00000 -0.00001 -0.00001 0.00024 D2 3.13880 0.00000 0.00000 -0.00003 -0.00003 3.13877 D3 -3.13925 0.00000 0.00000 0.00001 0.00001 -3.13924 D4 -0.00069 0.00000 0.00000 -0.00001 -0.00001 -0.00070 D5 -0.00163 0.00000 0.00000 -0.00023 -0.00023 -0.00185 D6 -3.14055 0.00000 0.00000 -0.00023 -0.00023 -3.14078 D7 3.13787 0.00000 0.00000 -0.00025 -0.00025 3.13762 D8 -0.00105 0.00000 0.00000 -0.00026 -0.00026 -0.00131 D9 -0.00050 0.00000 0.00000 0.00036 0.00036 -0.00014 D10 -3.12254 0.00001 0.00000 0.00059 0.00059 -3.12195 D11 -3.13906 0.00000 0.00000 0.00038 0.00038 -3.13867 D12 0.02209 0.00001 0.00000 0.00061 0.00061 0.02270 D13 0.00212 -0.00001 0.00000 -0.00048 -0.00048 0.00164 D14 3.11400 -0.00001 0.00000 -0.00059 -0.00059 3.11340 D15 3.12311 -0.00001 0.00000 -0.00071 -0.00071 3.12240 D16 -0.04819 -0.00001 0.00000 -0.00083 -0.00083 -0.04902 D17 1.42650 0.00000 0.00000 0.00030 0.00030 1.42680 D18 -2.75779 0.00000 0.00000 0.00025 0.00025 -2.75754 D19 -0.61515 0.00000 0.00000 0.00018 0.00018 -0.61497 D20 -1.69475 0.00000 0.00000 0.00053 0.00053 -1.69423 D21 0.40414 0.00000 0.00000 0.00049 0.00049 0.40462 D22 2.54678 0.00000 0.00000 0.00041 0.00041 2.54719 D23 -0.00354 0.00000 0.00000 0.00024 0.00024 -0.00330 D24 3.13581 0.00000 0.00000 0.00024 0.00024 3.13606 D25 -3.11749 0.00000 0.00000 0.00035 0.00035 -3.11714 D26 0.02187 0.00000 0.00000 0.00035 0.00035 0.02222 D27 -1.89744 0.00000 0.00000 0.00042 0.00042 -1.89702 D28 0.23454 0.00000 0.00000 0.00030 0.00030 0.23483 D29 2.25473 0.00000 0.00000 0.00035 0.00035 2.25507 D30 1.21522 0.00000 0.00000 0.00031 0.00031 1.21553 D31 -2.93599 0.00000 0.00000 0.00018 0.00018 -2.93581 D32 -0.91580 0.00000 0.00000 0.00023 0.00023 -0.91557 D33 0.00329 0.00000 0.00000 0.00011 0.00011 0.00340 D34 -3.14097 0.00000 0.00000 0.00012 0.00012 -3.14086 D35 -3.13607 0.00000 0.00000 0.00011 0.00011 -3.13596 D36 0.00285 0.00000 0.00000 0.00011 0.00011 0.00297 D37 -0.79662 0.00001 0.00000 0.00015 0.00015 -0.79647 D38 1.18366 0.00000 0.00000 0.00028 0.00028 1.18395 D39 1.32389 0.00000 0.00000 0.00006 0.00006 1.32394 D40 -2.97901 0.00000 0.00000 0.00019 0.00019 -2.97883 D41 -2.96141 0.00000 0.00000 0.00009 0.00009 -2.96132 D42 -0.98113 0.00000 0.00000 0.00022 0.00022 -0.98091 D43 -0.84793 0.00000 0.00000 0.00036 0.00036 -0.84757 D44 1.30909 -0.00001 0.00000 0.00019 0.00019 1.30928 D45 -2.96319 0.00000 0.00000 0.00032 0.00032 -2.96287 D46 1.06510 -0.00001 0.00000 -0.00056 -0.00056 1.06454 D47 -0.88383 0.00000 0.00000 -0.00053 -0.00053 -0.88435 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-5.260793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3934 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3999 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4088 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4063 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3936 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1096 -DE/DX = 0.0 ! ! R14 R(10,15) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1082 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1119 -DE/DX = 0.0 ! ! R17 R(11,16) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1111 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6874 -DE/DX = 0.0 ! ! R20 R(15,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0666 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0304 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8195 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5546 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6257 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8603 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9281 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5317 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7593 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6886 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.8286 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6688 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5024 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1242 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.16 -DE/DX = 0.0 ! ! A19 A(3,10,7) 109.6394 -DE/DX = 0.0 ! ! A20 A(3,10,15) 113.6889 -DE/DX = 0.0 ! ! A21 A(3,10,19) 110.9432 -DE/DX = 0.0 ! ! A22 A(7,10,15) 107.4308 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1942 -DE/DX = 0.0 ! ! A24 A(15,10,19) 108.6168 -DE/DX = 0.0 ! ! A25 A(4,11,14) 110.5166 -DE/DX = 0.0 ! ! A26 A(4,11,16) 114.6797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 111.8311 -DE/DX = 0.0 ! ! A28 A(14,11,16) 107.8522 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3688 -DE/DX = 0.0 ! ! A30 A(16,11,18) 102.1899 -DE/DX = 0.0 ! ! A31 A(10,15,16) 97.2002 -DE/DX = 0.0 ! ! A32 A(10,15,17) 107.5889 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.7952 -DE/DX = 0.0 ! ! A34 A(11,16,15) 117.7855 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0143 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8402 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8656 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0933 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9402 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7867 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0603 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0288 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.9084 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8546 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.2657 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.1212 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.4188 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.9411 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.7613 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 81.7326 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) -158.0099 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -35.2454 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -97.1023 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) 23.1553 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 145.9198 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.2029 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.6689 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -178.6189 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 1.253 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -108.7153 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 13.4381 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 129.1862 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 69.6269 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -168.2197 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -52.4716 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.1886 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.9645 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.6835 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.1634 -DE/DX = 0.0 ! ! D37 D(3,10,15,16) -45.6429 -DE/DX = 0.0 ! ! D38 D(3,10,15,17) 67.819 -DE/DX = 0.0 ! ! D39 D(7,10,15,16) 75.8532 -DE/DX = 0.0 ! ! D40 D(7,10,15,17) -170.6849 -DE/DX = 0.0 ! ! D41 D(19,10,15,16) -169.6764 -DE/DX = 0.0 ! ! D42 D(19,10,15,17) -56.2145 -DE/DX = 0.0 ! ! D43 D(4,11,16,15) -48.5828 -DE/DX = 0.0 ! ! D44 D(14,11,16,15) 75.0054 -DE/DX = 0.0 ! ! D45 D(18,11,16,15) -169.7784 -DE/DX = 0.0 ! ! D46 D(10,15,16,11) 61.0257 -DE/DX = 0.0 ! ! D47 D(17,15,16,11) -50.6397 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-103|Freq|RPM6|ZDO|C8H8O2S1|LO915|14-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||En do product||0,1|C,2.8849673116,-1.0214173847,0.1844384833|C,1.62233294 66,-1.3900423235,0.644112637|C,0.5322197645,-0.5026587318,0.5492742092 |C,0.72991081,0.7678506543,-0.0166367793|C,2.0077728028,1.1293784179,- 0.4793448046|C,3.0801045728,0.2449549229,-0.3795071532|H,-0.8104181841 ,-0.8058698354,2.183157688|H,3.7183959965,-1.7177587477,0.2618008876|H ,1.476364631,-2.3773664412,1.0793547423|C,-0.7831500783,-0.9556051718, 1.0840561371|C,-0.367295913,1.7819900789,-0.1996070309|H,2.1624414221, 2.1124341048,-0.9236992453|H,4.0645331506,0.5362500828,-0.7405716514|H ,-0.6235601135,1.8889103761,-1.2763038982|S,-2.2074848392,-0.065050514 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 14 11:49:47 2018.