Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3932. 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 29-Jan-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol _B3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.16861 0.45579 -0.08691 C -2.0602 1.28434 0.09776 C -0.60532 -0.66521 0.16369 C -1.72486 -1.48983 -0.04069 C -2.99797 -0.93118 -0.16241 H -4.16328 0.88836 -0.17755 H -2.1927 2.36485 0.14192 H -1.6016 -2.56975 -0.09642 H -3.86157 -1.57718 -0.3153 C -0.7794 0.73127 0.22367 C 0.42661 1.61456 0.37251 H 0.85368 1.5822 1.39333 H 0.23413 2.67069 0.09523 C 0.73767 -1.26643 0.35337 H 0.78961 -2.30725 -0.0168 H 0.96988 -1.33991 1.43933 S 2.08737 -0.32506 -0.47304 O 1.41814 1.21127 -0.5799 O 3.15767 -0.32512 0.52728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3961 estimate D2E/DX2 ! ! R2 R(1,5) 1.3995 estimate D2E/DX2 ! ! R3 R(1,6) 1.0884 estimate D2E/DX2 ! ! R4 R(2,7) 1.0895 estimate D2E/DX2 ! ! R5 R(2,10) 1.4008 estimate D2E/DX2 ! ! R6 R(3,4) 1.4054 estimate D2E/DX2 ! ! R7 R(3,10) 1.4086 estimate D2E/DX2 ! ! R8 R(3,14) 1.4836 estimate D2E/DX2 ! ! R9 R(4,5) 1.3956 estimate D2E/DX2 ! ! R10 R(4,8) 1.0884 estimate D2E/DX2 ! ! R11 R(5,9) 1.0893 estimate D2E/DX2 ! ! R12 R(10,11) 1.5023 estimate D2E/DX2 ! ! R13 R(11,12) 1.107 estimate D2E/DX2 ! ! R14 R(11,13) 1.1088 estimate D2E/DX2 ! ! R15 R(11,18) 1.4328 estimate D2E/DX2 ! ! R16 R(14,15) 1.1059 estimate D2E/DX2 ! ! R17 R(14,16) 1.1129 estimate D2E/DX2 ! ! R18 R(14,17) 1.8414 estimate D2E/DX2 ! ! R19 R(17,18) 1.6792 estimate D2E/DX2 ! ! R20 R(17,19) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,5) 119.9005 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0448 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0538 estimate D2E/DX2 ! ! A4 A(1,2,7) 119.8266 estimate D2E/DX2 ! ! A5 A(1,2,10) 120.231 estimate D2E/DX2 ! ! A6 A(7,2,10) 119.9422 estimate D2E/DX2 ! ! A7 A(4,3,10) 119.3052 estimate D2E/DX2 ! ! A8 A(4,3,14) 120.1269 estimate D2E/DX2 ! ! A9 A(10,3,14) 120.5438 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.2978 estimate D2E/DX2 ! ! A11 A(3,4,8) 119.962 estimate D2E/DX2 ! ! A12 A(5,4,8) 119.7383 estimate D2E/DX2 ! ! A13 A(1,5,4) 120.2149 estimate D2E/DX2 ! ! A14 A(1,5,9) 119.9115 estimate D2E/DX2 ! ! A15 A(4,5,9) 119.8735 estimate D2E/DX2 ! ! A16 A(2,10,3) 120.0405 estimate D2E/DX2 ! ! A17 A(2,10,11) 120.7165 estimate D2E/DX2 ! ! A18 A(3,10,11) 119.2046 estimate D2E/DX2 ! ! A19 A(10,11,12) 112.5738 estimate D2E/DX2 ! ! A20 A(10,11,13) 113.323 estimate D2E/DX2 ! ! A21 A(10,11,18) 108.917 estimate D2E/DX2 ! ! A22 A(12,11,13) 108.9913 estimate D2E/DX2 ! ! A23 A(12,11,18) 109.7409 estimate D2E/DX2 ! ! A24 A(13,11,18) 102.8277 estimate D2E/DX2 ! ! A25 A(3,14,15) 112.4028 estimate D2E/DX2 ! ! A26 A(3,14,16) 109.9 estimate D2E/DX2 ! ! A27 A(3,14,17) 113.5125 estimate D2E/DX2 ! ! A28 A(15,14,16) 104.7547 estimate D2E/DX2 ! ! A29 A(15,14,17) 107.2464 estimate D2E/DX2 ! ! A30 A(16,14,17) 108.5862 estimate D2E/DX2 ! ! A31 A(14,17,18) 101.781 estimate D2E/DX2 ! ! A32 A(14,17,19) 103.24 estimate D2E/DX2 ! ! A33 A(18,17,19) 109.5521 estimate D2E/DX2 ! ! A34 A(11,18,17) 119.409 estimate D2E/DX2 ! ! D1 D(5,1,2,7) 179.1159 estimate D2E/DX2 ! ! D2 D(5,1,2,10) -0.7586 estimate D2E/DX2 ! ! D3 D(6,1,2,7) -0.5451 estimate D2E/DX2 ! ! D4 D(6,1,2,10) 179.5803 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.6237 estimate D2E/DX2 ! ! D6 D(2,1,5,9) -179.4601 estimate D2E/DX2 ! ! D7 D(6,1,5,4) -179.7153 estimate D2E/DX2 ! ! D8 D(6,1,5,9) 0.2009 estimate D2E/DX2 ! ! D9 D(1,2,10,3) 0.0264 estimate D2E/DX2 ! ! D10 D(1,2,10,11) 177.7558 estimate D2E/DX2 ! ! D11 D(7,2,10,3) -179.848 estimate D2E/DX2 ! ! D12 D(7,2,10,11) -2.1186 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -0.9706 estimate D2E/DX2 ! ! D14 D(10,3,4,8) 179.533 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 177.2531 estimate D2E/DX2 ! ! D16 D(14,3,4,8) -2.2433 estimate D2E/DX2 ! ! D17 D(4,3,10,2) 0.834 estimate D2E/DX2 ! ! D18 D(4,3,10,11) -176.9297 estimate D2E/DX2 ! ! D19 D(14,3,10,2) -177.3821 estimate D2E/DX2 ! ! D20 D(14,3,10,11) 4.8542 estimate D2E/DX2 ! ! D21 D(4,3,14,15) 19.2849 estimate D2E/DX2 ! ! D22 D(4,3,14,16) -96.9588 estimate D2E/DX2 ! ! D23 D(4,3,14,17) 141.2276 estimate D2E/DX2 ! ! D24 D(10,3,14,15) -162.5136 estimate D2E/DX2 ! ! D25 D(10,3,14,16) 81.2426 estimate D2E/DX2 ! ! D26 D(10,3,14,17) -40.571 estimate D2E/DX2 ! ! D27 D(3,4,5,1) 0.2462 estimate D2E/DX2 ! ! D28 D(3,4,5,9) -179.6701 estimate D2E/DX2 ! ! D29 D(8,4,5,1) 179.7437 estimate D2E/DX2 ! ! D30 D(8,4,5,9) -0.1726 estimate D2E/DX2 ! ! D31 D(2,10,11,12) 108.4387 estimate D2E/DX2 ! ! D32 D(2,10,11,13) -15.8264 estimate D2E/DX2 ! ! D33 D(2,10,11,18) -129.6134 estimate D2E/DX2 ! ! D34 D(3,10,11,12) -73.8131 estimate D2E/DX2 ! ! D35 D(3,10,11,13) 161.9218 estimate D2E/DX2 ! ! D36 D(3,10,11,18) 48.1348 estimate D2E/DX2 ! ! D37 D(10,11,18,17) -63.2522 estimate D2E/DX2 ! ! D38 D(12,11,18,17) 60.3973 estimate D2E/DX2 ! ! D39 D(13,11,18,17) 176.2658 estimate D2E/DX2 ! ! D40 D(3,14,17,18) 23.8284 estimate D2E/DX2 ! ! D41 D(3,14,17,19) 137.4237 estimate D2E/DX2 ! ! D42 D(15,14,17,18) 148.5964 estimate D2E/DX2 ! ! D43 D(15,14,17,19) -97.8084 estimate D2E/DX2 ! ! D44 D(16,14,17,18) -98.7141 estimate D2E/DX2 ! ! D45 D(16,14,17,19) 14.8811 estimate D2E/DX2 ! ! D46 D(14,17,18,11) 26.6904 estimate D2E/DX2 ! ! D47 D(19,17,18,11) -82.1144 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -3.168611 0.455790 -0.086911 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -1.724864 -1.489828 -0.040694 5 6 0 -2.997967 -0.931182 -0.162411 6 1 0 -4.163278 0.888362 -0.177550 7 1 0 -2.192703 2.364849 0.141916 8 1 0 -1.601598 -2.569752 -0.096421 9 1 0 -3.861565 -1.577177 -0.315303 10 6 0 -0.779400 0.731273 0.223672 11 6 0 0.426613 1.614562 0.372511 12 1 0 0.853676 1.582202 1.393325 13 1 0 0.234128 2.670691 0.095231 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.789611 -2.307245 -0.016804 16 1 0 0.969879 -1.339908 1.439326 17 16 0 2.087369 -0.325064 -0.473042 18 8 0 1.418141 1.211265 -0.579900 19 8 0 3.157666 -0.325124 0.527278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396126 0.000000 3 C 2.808895 2.433470 0.000000 4 C 2.423215 2.797792 1.405398 0.000000 5 C 1.399468 2.419842 2.429369 1.395597 0.000000 6 H 1.088438 2.157665 3.897317 3.408868 2.160768 7 H 2.156215 1.089496 3.420746 3.887255 3.406594 8 H 3.407275 3.886138 2.165065 1.088364 2.153860 9 H 2.159931 3.406437 3.415295 2.156045 1.089260 10 C 2.425012 1.400785 1.408568 2.428391 2.799081 11 C 3.805188 2.523646 2.511146 3.799583 4.300547 12 H 4.431557 3.202796 2.948141 4.259419 4.855159 13 H 4.064184 2.680658 3.440580 4.600657 4.846267 14 C 4.291728 3.794718 1.483602 2.503849 3.785948 15 H 4.827712 4.586291 2.162105 2.644112 4.032431 16 H 4.762461 4.227042 2.136288 3.078080 4.298421 17 S 5.327678 4.485350 2.787779 4.009579 5.130742 18 O 4.674620 3.544496 2.858056 4.179130 4.926092 19 O 6.403814 5.477320 3.795778 5.051557 6.223728 6 7 8 9 10 6 H 0.000000 7 H 2.482990 0.000000 8 H 4.304340 4.975590 0.000000 9 H 2.487748 4.305081 2.478016 0.000000 10 C 3.411200 2.161638 3.416904 3.888339 0.000000 11 C 4.679427 2.734396 4.673545 5.389690 1.502272 12 H 5.302725 3.385112 5.048409 5.927443 2.181537 13 H 4.752714 2.446472 5.555975 5.915034 2.192049 14 C 5.379991 4.670975 2.715349 4.657965 2.511803 15 H 5.896512 5.545074 2.406892 4.717578 3.428151 16 H 5.824841 5.040875 3.237828 5.145665 2.971125 17 S 6.374191 5.092428 4.334622 6.081323 3.133628 18 O 5.605211 3.858752 4.862989 5.976681 2.388578 19 O 7.454230 6.000909 5.298863 7.179637 4.087620 11 12 13 14 15 11 C 0.000000 12 H 1.107019 0.000000 13 H 1.108757 1.803800 0.000000 14 C 2.897803 3.034747 3.977580 0.000000 15 H 3.957765 4.137676 5.010086 1.105900 0.000000 16 H 3.187809 2.924781 4.293347 1.112931 1.757428 17 S 2.689836 2.939896 3.568191 1.841420 2.412752 18 O 1.432782 2.085625 1.996901 2.733685 3.618292 19 O 3.353354 3.113888 4.208164 2.602440 3.135684 16 17 18 19 16 H 0.000000 17 S 2.436359 0.000000 18 O 3.284311 1.679164 0.000000 19 O 2.578377 1.464983 2.571436 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.168611 0.455790 -0.086911 2 6 0 -2.060204 1.284342 0.097762 3 6 0 -0.605322 -0.665209 0.163689 4 6 0 -1.724864 -1.489828 -0.040694 5 6 0 -2.997967 -0.931182 -0.162411 6 1 0 -4.163278 0.888362 -0.177550 7 1 0 -2.192703 2.364849 0.141916 8 1 0 -1.601598 -2.569752 -0.096421 9 1 0 -3.861565 -1.577177 -0.315303 10 6 0 -0.779400 0.731273 0.223672 11 6 0 0.426613 1.614562 0.372511 12 1 0 0.853676 1.582202 1.393325 13 1 0 0.234128 2.670691 0.095231 14 6 0 0.737669 -1.266434 0.353372 15 1 0 0.789611 -2.307245 -0.016804 16 1 0 0.969879 -1.339908 1.439326 17 16 0 2.087369 -0.325064 -0.473042 18 8 0 1.418141 1.211265 -0.579900 19 8 0 3.157666 -0.325125 0.527278 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255105 0.6885915 0.5673343 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -5.987806777348 0.861318792487 -0.164238245625 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -5.987806777348 0.861318792487 -0.164238245625 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -5.987806777348 0.861318792487 -0.164238245625 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -5.987806777348 0.861318792487 -0.164238245625 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.893220911873 2.427054902890 0.184743148513 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.893220911873 2.427054902890 0.184743148513 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.893220911873 2.427054902890 0.184743148513 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.893220911873 2.427054902890 0.184743148513 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.143892827275 -1.257062905819 0.309327123276 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.143892827275 -1.257062905819 0.309327123276 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.143892827275 -1.257062905819 0.309327123276 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.143892827275 -1.257062905819 0.309327123276 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.259520792330 -2.815366720765 -0.076900772942 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.259520792330 -2.815366720765 -0.076900772942 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.259520792330 -2.815366720765 -0.076900772942 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.259520792330 -2.815366720765 -0.076900772942 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.665336672031 -1.759678480975 -0.306912568658 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -5.665336672031 -1.759678480975 -0.306912568658 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -5.665336672031 -1.759678480975 -0.306912568658 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.665336672031 -1.759678480975 -0.306912568658 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -7.867454900683 1.678761635378 -0.335521132584 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -7.867454900683 1.678761635378 -0.335521132584 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -4.143607484757 4.468917248212 0.268182116185 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -4.143607484757 4.468917248212 0.268182116185 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.026582060696 -4.856127353615 -0.182209541149 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.026582060696 -4.856127353615 -0.182209541149 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -7.297300530403 -2.980431914378 -0.595836576567 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -7.297300530403 -2.980431914378 -0.595836576567 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.472852249932 1.381905663962 0.422678565905 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.472852249932 1.381905663962 0.422678565905 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.472852249932 1.381905663962 0.422678565905 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.472852249932 1.381905663962 0.422678565905 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 0.806182237135 3.051079691117 0.703943513797 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 0.806182237135 3.051079691117 0.703943513797 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 0.806182237135 3.051079691117 0.703943513797 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 0.806182237135 3.051079691117 0.703943513797 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 1.613214341136 2.989928054647 2.633002406413 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 1.613214341136 2.989928054647 2.633002406413 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.442438546803 5.046874306651 0.179960251671 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.442438546803 5.046874306651 0.179960251671 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.393992222550 -2.393213810791 0.667776045340 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.393992222550 -2.393213810791 0.667776045340 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.393992222550 -2.393213810791 0.667776045340 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.393992222550 -2.393213810791 0.667776045340 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 1.492148136532 -4.360061568904 -0.031755215627 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 1.492148136532 -4.360061568904 -0.031755215627 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 1.832805510868 -2.532059602405 2.719931698252 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 1.832805510868 -2.532059602405 2.719931698252 0.1612777588D+00 0.1000000000D+01 Atom S17 Shell 49 S 6 bf 137 - 137 3.944555801910 -0.614282633356 -0.893920087042 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S17 Shell 50 SP 6 bf 138 - 141 3.944555801910 -0.614282633356 -0.893920087042 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S17 Shell 51 SP 3 bf 142 - 145 3.944555801910 -0.614282633356 -0.893920087042 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S17 Shell 52 SP 1 bf 146 - 149 3.944555801910 -0.614282633356 -0.893920087042 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S17 Shell 53 D 1 bf 150 - 155 3.944555801910 -0.614282633356 -0.893920087042 0.6500000000D+00 0.1000000000D+01 Atom O18 Shell 54 S 6 bf 156 - 156 2.679898516912 2.288958581493 -1.095852442150 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 55 SP 3 bf 157 - 160 2.679898516912 2.288958581493 -1.095852442150 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 56 SP 1 bf 161 - 164 2.679898516912 2.288958581493 -1.095852442150 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 57 D 1 bf 165 - 170 2.679898516912 2.288958581493 -1.095852442150 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 58 S 6 bf 171 - 171 5.967124012745 -0.614396264559 0.996410758206 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 59 SP 3 bf 172 - 175 5.967124012745 -0.614396264559 0.996410758206 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 60 SP 1 bf 176 - 179 5.967124012745 -0.614396264559 0.996410758206 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 61 D 1 bf 180 - 185 5.967124012745 -0.614396264559 0.996410758206 0.8000000000D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 701.8327334317 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.20D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.243655064 A.U. after 15 cycles NFock= 15 Conv=0.65D-08 -V/T= 2.0066 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02289 -19.18150 -19.12193 -10.25715 -10.22511 Alpha occ. eigenvalues -- -10.21736 -10.21134 -10.20571 -10.20525 -10.20383 Alpha occ. eigenvalues -- -10.20322 -8.06474 -6.03034 -6.02763 -6.02145 Alpha occ. eigenvalues -- -1.07685 -1.00878 -0.87442 -0.80308 -0.78202 Alpha occ. eigenvalues -- -0.74088 -0.68740 -0.64356 -0.61806 -0.56683 Alpha occ. eigenvalues -- -0.53098 -0.50709 -0.50282 -0.47341 -0.45281 Alpha occ. eigenvalues -- -0.44467 -0.43822 -0.42874 -0.42399 -0.39441 Alpha occ. eigenvalues -- -0.37699 -0.36406 -0.35997 -0.35027 -0.30315 Alpha occ. eigenvalues -- -0.28963 -0.26408 -0.25790 -0.23821 Alpha virt. eigenvalues -- -0.02209 -0.01721 0.01588 0.04021 0.08006 Alpha virt. eigenvalues -- 0.09069 0.10372 0.10809 0.12766 0.13929 Alpha virt. eigenvalues -- 0.15085 0.15736 0.17312 0.18361 0.21980 Alpha virt. eigenvalues -- 0.23269 0.24889 0.29981 0.30645 0.32332 Alpha virt. eigenvalues -- 0.33019 0.34080 0.36331 0.41630 0.42327 Alpha virt. eigenvalues -- 0.47488 0.49176 0.49918 0.51030 0.51721 Alpha virt. eigenvalues -- 0.54819 0.55577 0.56509 0.57720 0.58825 Alpha virt. eigenvalues -- 0.60058 0.60528 0.61430 0.62219 0.63235 Alpha virt. eigenvalues -- 0.67091 0.69162 0.70899 0.72386 0.75893 Alpha virt. eigenvalues -- 0.79817 0.80304 0.81078 0.82339 0.82547 Alpha virt. eigenvalues -- 0.83552 0.84527 0.85713 0.87669 0.88016 Alpha virt. eigenvalues -- 0.90099 0.92804 0.93362 0.94217 0.95610 Alpha virt. eigenvalues -- 0.97210 1.01382 1.02885 1.07559 1.07848 Alpha virt. eigenvalues -- 1.08912 1.12046 1.15309 1.15931 1.17156 Alpha virt. eigenvalues -- 1.20265 1.21573 1.24689 1.27426 1.29448 Alpha virt. eigenvalues -- 1.37279 1.40833 1.42487 1.43974 1.46901 Alpha virt. eigenvalues -- 1.48073 1.49137 1.55425 1.62862 1.68102 Alpha virt. eigenvalues -- 1.71920 1.73774 1.77958 1.79355 1.81040 Alpha virt. eigenvalues -- 1.82994 1.86027 1.87352 1.88747 1.90489 Alpha virt. eigenvalues -- 1.90618 1.91677 1.94996 1.99955 2.02209 Alpha virt. eigenvalues -- 2.05946 2.06294 2.08321 2.10291 2.12444 Alpha virt. eigenvalues -- 2.14682 2.18813 2.21436 2.23572 2.27143 Alpha virt. eigenvalues -- 2.28031 2.29346 2.30436 2.32317 2.34508 Alpha virt. eigenvalues -- 2.44483 2.46287 2.54063 2.59807 2.62562 Alpha virt. eigenvalues -- 2.64069 2.71618 2.73375 2.75979 2.78496 Alpha virt. eigenvalues -- 2.81519 2.83623 2.93941 3.08893 3.39120 Alpha virt. eigenvalues -- 3.77515 3.95948 4.01209 4.07437 4.10586 Alpha virt. eigenvalues -- 4.12118 4.25662 4.28311 4.36502 4.42292 Alpha virt. eigenvalues -- 4.71623 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02289 -19.18150 -19.12193 -10.25715 -10.22511 1 1 C 1S 0.00000 0.00000 0.00000 -0.00004 0.00002 2 2S 0.00001 0.00001 -0.00001 -0.00016 0.00005 3 2PX 0.00000 0.00002 0.00001 -0.00003 -0.00001 4 2PY -0.00001 0.00001 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00001 0.00003 0.00023 0.00094 -0.00076 7 3PX -0.00006 -0.00004 0.00006 0.00079 -0.00062 8 3PY -0.00007 0.00014 -0.00004 -0.00037 0.00051 9 3PZ -0.00001 0.00005 -0.00001 0.00007 -0.00003 10 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00001 0.00001 0.00000 -0.00007 0.00000 13 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00005 17 2S 0.00000 0.00000 0.00002 -0.00005 -0.00020 18 2PX 0.00001 -0.00002 -0.00001 -0.00006 0.00001 19 2PY 0.00000 -0.00002 0.00000 -0.00007 0.00002 20 2PZ 0.00000 0.00002 -0.00001 0.00000 0.00001 21 3S 0.00007 -0.00001 -0.00039 -0.00042 0.00197 22 3PX -0.00005 0.00017 -0.00005 -0.00013 0.00100 23 3PY -0.00001 0.00023 0.00023 -0.00024 -0.00060 24 3PZ -0.00003 -0.00002 0.00004 0.00003 0.00004 25 4XX 0.00000 -0.00001 0.00000 -0.00006 0.00005 26 4YY 0.00000 -0.00001 -0.00001 0.00006 -0.00002 27 4ZZ 0.00000 -0.00001 0.00000 -0.00006 -0.00008 28 4XY 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0.71336 124 3PX 0.30297 125 3PY 0.37354 126 3PZ 0.40582 127 4XX -0.00149 128 4YY 0.00682 129 4ZZ 0.00631 130 4XY 0.00689 131 4XZ 0.00710 132 4YZ 0.00430 133 15 H 1S 0.51847 134 2S 0.28898 135 16 H 1S 0.50862 136 2S 0.27462 137 17 S 1S 1.99864 138 2S 1.98923 139 2PX 1.98774 140 2PY 1.98711 141 2PZ 1.99052 142 3S 1.46039 143 3PX 0.82561 144 3PY 0.75451 145 3PZ 1.07205 146 4S 0.30636 147 4PX 0.09242 148 4PY 0.13264 149 4PZ 0.21826 150 5XX 0.03013 151 5YY 0.01657 152 5ZZ 0.02392 153 5XY 0.08797 154 5XZ 0.06396 155 5YZ 0.03763 156 18 O 1S 1.99250 157 2S 0.91162 158 2PX 0.98287 159 2PY 0.89142 160 2PZ 1.00311 161 3S 0.99119 162 3PX 0.60057 163 3PY 0.53059 164 3PZ 0.61313 165 4XX -0.00124 166 4YY 0.01132 167 4ZZ -0.00726 168 4XY 0.00454 169 4XZ 0.00556 170 4YZ 0.00466 171 19 O 1S 1.99267 172 2S 0.92124 173 2PX 0.93222 174 2PY 0.95410 175 2PZ 0.96882 176 3S 1.02081 177 3PX 0.53764 178 3PY 0.66583 179 3PZ 0.56762 180 4XX 0.00315 181 4YY -0.01017 182 4ZZ -0.00102 183 4XY 0.00533 184 4XZ 0.00833 185 4YZ 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866853 0.518804 -0.041002 -0.027537 0.546618 0.357230 2 C 0.518804 4.982934 -0.020574 -0.054295 -0.029084 -0.038598 3 C -0.041002 -0.020574 4.824650 0.500556 -0.020964 0.000972 4 C -0.027537 -0.054295 0.500556 5.001963 0.522564 0.004370 5 C 0.546618 -0.029084 -0.020964 0.522564 4.860893 -0.041016 6 H 0.357230 -0.038598 0.000972 0.004370 -0.041016 0.587137 7 H -0.042540 0.353973 0.004724 0.000750 0.004276 -0.004949 8 H 0.004433 0.000657 -0.042862 0.353930 -0.042154 -0.000180 9 H -0.041048 0.004368 0.003742 -0.038980 0.356930 -0.005255 10 C -0.021120 0.512079 0.537369 -0.027518 -0.039824 0.003587 11 C 0.006544 -0.056018 -0.056851 0.008424 0.000006 -0.000166 12 H -0.000268 0.001878 -0.009862 -0.000350 0.000032 0.000004 13 H 0.000229 -0.003096 0.004256 -0.000036 -0.000008 -0.000007 14 C -0.000110 0.010473 0.256162 -0.053369 0.006857 0.000010 15 H 0.000012 -0.000156 -0.021959 -0.005939 0.000179 0.000000 16 H 0.000047 -0.000145 -0.025053 -0.004099 -0.000147 0.000000 17 S -0.000080 0.000249 -0.022664 -0.003139 0.000019 0.000001 18 O -0.000073 0.001096 0.004210 0.000674 -0.000012 0.000001 19 O 0.000000 -0.000004 0.001469 -0.000055 0.000000 0.000000 7 8 9 10 11 12 1 C -0.042540 0.004433 -0.041048 -0.021120 0.006544 -0.000268 2 C 0.353973 0.000657 0.004368 0.512079 -0.056018 0.001878 3 C 0.004724 -0.042862 0.003742 0.537369 -0.056851 -0.009862 4 C 0.000750 0.353930 -0.038980 -0.027518 0.008424 -0.000350 5 C 0.004276 -0.042154 0.356930 -0.039824 0.000006 0.000032 6 H -0.004949 -0.000180 -0.005255 0.003587 -0.000166 0.000004 7 H 0.591772 0.000018 -0.000184 -0.040702 -0.008314 0.000170 8 H 0.000018 0.596724 -0.005222 0.005272 -0.000166 0.000002 9 H -0.000184 -0.005222 0.588452 0.000975 0.000009 0.000000 10 C -0.040702 0.005272 0.000975 4.832572 0.318747 -0.031003 11 C -0.008314 -0.000166 0.000009 0.318747 5.044885 0.346276 12 H 0.000170 0.000002 0.000000 -0.031003 0.346276 0.596281 13 H 0.005905 0.000003 0.000000 -0.039416 0.378287 -0.038067 14 C -0.000171 -0.009804 -0.000196 -0.086208 -0.025724 0.000485 15 H 0.000003 0.006222 -0.000012 0.003694 0.000134 -0.000018 16 H 0.000000 0.000190 0.000002 -0.002278 0.001375 0.001952 17 S -0.000004 0.000112 0.000000 -0.004867 0.006370 -0.000591 18 O 0.000069 0.000010 0.000000 -0.047870 0.182151 -0.039891 19 O 0.000000 0.000001 0.000000 0.000342 -0.000143 0.004534 13 14 15 16 17 18 1 C 0.000229 -0.000110 0.000012 0.000047 -0.000080 -0.000073 2 C -0.003096 0.010473 -0.000156 -0.000145 0.000249 0.001096 3 C 0.004256 0.256162 -0.021959 -0.025053 -0.022664 0.004210 4 C -0.000036 -0.053369 -0.005939 -0.004099 -0.003139 0.000674 5 C -0.000008 0.006857 0.000179 -0.000147 0.000019 -0.000012 6 H -0.000007 0.000010 0.000000 0.000000 0.000001 0.000001 7 H 0.005905 -0.000171 0.000003 0.000000 -0.000004 0.000069 8 H 0.000003 -0.009804 0.006222 0.000190 0.000112 0.000010 9 H 0.000000 -0.000196 -0.000012 0.000002 0.000000 0.000000 10 C -0.039416 -0.086208 0.003694 -0.002278 -0.004867 -0.047870 11 C 0.378287 -0.025724 0.000134 0.001375 0.006370 0.182151 12 H -0.038067 0.000485 -0.000018 0.001952 -0.000591 -0.039891 13 H 0.549184 0.000033 0.000008 -0.000069 0.001040 -0.031423 14 C 0.000033 5.801589 0.337894 0.334842 0.091834 -0.013032 15 H 0.000008 0.337894 0.526623 -0.026779 -0.015121 0.000976 16 H -0.000069 0.334842 -0.026779 0.519141 -0.018160 -0.001783 17 S 0.001040 0.091834 -0.015121 -0.018160 14.673840 0.024099 18 O -0.031423 -0.013032 0.000976 -0.001783 0.024099 8.493763 19 O -0.000101 -0.051153 0.001684 0.004208 0.342728 -0.038377 19 1 C 0.000000 2 C -0.000004 3 C 0.001469 4 C -0.000055 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C 0.000342 11 C -0.000143 12 H 0.004534 13 H -0.000101 14 C -0.051153 15 H 0.001684 16 H 0.004208 17 S 0.342728 18 O -0.038377 19 O 8.305930 Mulliken charges: 1 1 C -0.126994 2 C -0.184543 3 C 0.123681 4 C -0.177916 5 C -0.125165 6 H 0.136861 7 H 0.135202 8 H 0.132813 9 H 0.136419 10 C 0.126170 11 C -0.145828 12 H 0.168435 13 H 0.173280 14 C -0.600412 15 H 0.192556 16 H 0.216757 17 S 0.924336 18 O -0.534588 19 O -0.571062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009866 2 C -0.049341 3 C 0.123681 4 C -0.045103 5 C 0.011253 10 C 0.126170 11 C 0.195887 14 C -0.191099 17 S 0.924336 18 O -0.534588 19 O -0.571062 Electronic spatial extent (au): = 1935.0700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2156 Y= -0.6566 Z= 0.2375 Tot= 4.2731 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.0435 YY= -61.6110 ZZ= -72.4688 XY= -1.3361 XZ= -1.3736 YZ= 2.0834 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0024 YY= 9.4301 ZZ= -1.4277 XY= -1.3361 XZ= -1.3736 YZ= 2.0834 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.5463 YYY= 1.8084 ZZZ= 1.8594 XYY= 0.9859 XXY= 1.7269 XXZ= -15.2866 XZZ= 12.8388 YZZ= 0.5578 YYZ= 1.5282 XYZ= 1.8872 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1863.7270 YYYY= -517.3623 ZZZZ= -137.7881 XXXY= 13.9649 XXXZ= -24.9468 YYYX= -5.7172 YYYZ= 2.7389 ZZZX= 3.1997 ZZZY= -3.5944 XXYY= -376.4821 XXZZ= -347.3992 YYZZ= -122.6406 XXYZ= 7.9655 YYXZ= 4.7279 ZZXY= -0.2396 N-N= 7.018327334317D+02 E-N=-3.420302809984D+03 KE= 8.526572093702D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.022887 120.980421 2 O -19.181501 29.026655 3 O -19.121933 29.028449 4 O -10.257153 15.887294 5 O -10.225110 15.882768 6 O -10.217361 15.880846 7 O -10.211335 15.880821 8 O -10.205706 15.879304 9 O -10.205250 15.879403 10 O -10.203830 15.877736 11 O -10.203225 15.886866 12 O -8.064735 18.514264 13 O -6.030336 17.505067 14 O -6.027634 17.508934 15 O -6.021449 17.525289 16 O -1.076847 2.539848 17 O -1.008776 2.771166 18 O -0.874423 1.515303 19 O -0.803078 1.607989 20 O -0.782024 1.679601 21 O -0.740884 1.849670 22 O -0.687397 1.636983 23 O -0.643563 2.046495 24 O -0.618062 1.435809 25 O -0.566833 1.730017 26 O -0.530984 1.351359 27 O -0.507095 1.409235 28 O -0.502819 1.304682 29 O -0.473407 1.401323 30 O -0.452814 1.713909 31 O -0.444666 1.289661 32 O -0.438219 1.540628 33 O -0.428745 1.315412 34 O -0.423993 1.880874 35 O -0.394413 1.654210 36 O -0.376991 1.604754 37 O -0.364064 1.221784 38 O -0.359972 1.678767 39 O -0.350271 1.852415 40 O -0.303148 2.148833 41 O -0.289634 2.263234 42 O -0.264081 1.309577 43 O -0.257896 1.302004 44 O -0.238206 2.128946 45 V -0.022086 1.427904 46 V -0.017209 1.431375 47 V 0.015881 2.594473 48 V 0.040211 1.905600 49 V 0.080056 1.046671 50 V 0.090693 1.444357 51 V 0.103720 1.411718 52 V 0.108090 1.312727 53 V 0.127659 1.334167 54 V 0.139291 1.797805 55 V 0.150852 1.310782 56 V 0.157365 1.314861 57 V 0.173121 1.472483 58 V 0.183606 1.272074 59 V 0.219801 1.688958 60 V 0.232685 1.916993 61 V 0.248888 1.947973 62 V 0.299815 1.755318 63 V 0.306449 1.708577 64 V 0.323323 1.651648 65 V 0.330190 1.792716 66 V 0.340796 1.834124 67 V 0.363307 2.222450 68 V 0.416296 2.378601 69 V 0.423266 2.534883 70 V 0.474875 1.845499 71 V 0.491759 2.361778 72 V 0.499178 2.033140 73 V 0.510301 2.209082 74 V 0.517209 1.992613 75 V 0.548195 2.000082 76 V 0.555774 2.163239 77 V 0.565088 1.930366 78 V 0.577195 2.379247 79 V 0.588254 2.333729 80 V 0.600580 2.003525 81 V 0.605276 2.131595 82 V 0.614297 2.511896 83 V 0.622193 2.311950 84 V 0.632353 2.256469 85 V 0.670913 2.267045 86 V 0.691620 2.602491 87 V 0.708993 2.562370 88 V 0.723860 2.297107 89 V 0.758934 2.335366 90 V 0.798167 2.582703 91 V 0.803037 2.795003 92 V 0.810780 2.619847 93 V 0.823394 2.693854 94 V 0.825466 2.481102 95 V 0.835517 2.616703 96 V 0.845273 2.546904 97 V 0.857128 2.574537 98 V 0.876687 2.680957 99 V 0.880162 2.482453 100 V 0.900992 2.655222 101 V 0.928042 2.522941 102 V 0.933617 2.593045 103 V 0.942170 2.713375 104 V 0.956097 2.710996 105 V 0.972104 2.396443 106 V 1.013820 2.567856 107 V 1.028845 2.718271 108 V 1.075588 2.890290 109 V 1.078485 2.569175 110 V 1.089123 2.912298 111 V 1.120457 2.643992 112 V 1.153093 2.910862 113 V 1.159307 2.645447 114 V 1.171557 3.095757 115 V 1.202648 3.141224 116 V 1.215727 2.855925 117 V 1.246886 2.416621 118 V 1.274263 2.824381 119 V 1.294482 2.687668 120 V 1.372787 2.571885 121 V 1.408335 2.612760 122 V 1.424870 2.572490 123 V 1.439738 2.640500 124 V 1.469012 2.665916 125 V 1.480729 2.800669 126 V 1.491374 2.757114 127 V 1.554254 2.885001 128 V 1.628619 2.863459 129 V 1.681024 3.029251 130 V 1.719203 2.967732 131 V 1.737741 3.066704 132 V 1.779583 3.078870 133 V 1.793554 3.034778 134 V 1.810401 3.159056 135 V 1.829945 2.897272 136 V 1.860269 3.081065 137 V 1.873515 3.177346 138 V 1.887471 3.132640 139 V 1.904894 3.384320 140 V 1.906176 3.326034 141 V 1.916766 3.174443 142 V 1.949964 3.406210 143 V 1.999547 3.541451 144 V 2.022088 3.505113 145 V 2.059459 3.452103 146 V 2.062936 3.555019 147 V 2.083212 3.619804 148 V 2.102909 3.517623 149 V 2.124442 3.482281 150 V 2.146817 3.473897 151 V 2.188128 3.543332 152 V 2.214362 3.553913 153 V 2.235725 3.747004 154 V 2.271430 3.662997 155 V 2.280311 3.780750 156 V 2.293457 3.615508 157 V 2.304364 3.713270 158 V 2.323174 3.693488 159 V 2.345080 3.719844 160 V 2.444835 3.939623 161 V 2.462867 4.169455 162 V 2.540630 4.210133 163 V 2.598071 4.131185 164 V 2.625617 4.256948 165 V 2.640692 3.975794 166 V 2.716179 4.410296 167 V 2.733749 4.506852 168 V 2.759788 4.557757 169 V 2.784960 4.584247 170 V 2.815192 4.981244 171 V 2.836228 4.589323 172 V 2.939412 4.610792 173 V 3.088932 4.981717 174 V 3.391203 5.267423 175 V 3.775146 10.298723 176 V 3.959481 12.381611 177 V 4.012094 10.942297 178 V 4.074368 10.218092 179 V 4.105860 10.210690 180 V 4.121177 10.324646 181 V 4.256624 10.438661 182 V 4.283114 10.364702 183 V 4.365018 10.185475 184 V 4.422918 10.250291 185 V 4.716227 10.445811 Total kinetic energy from orbitals= 8.526572093702D+02 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 -0.000121628 -0.001198545 0.000372672 2 6 -0.000783795 -0.004420272 -0.000145352 3 6 -0.017127680 -0.000974948 -0.004152309 4 6 -0.001117204 0.006697020 -0.000578363 5 6 -0.001606006 0.000478790 0.000529382 6 1 0.001297577 -0.000485162 -0.000227525 7 1 0.001192626 -0.001486352 -0.000294769 8 1 0.000935353 0.000938604 -0.000106432 9 1 0.001476944 0.000974391 0.000199658 10 6 -0.008171187 0.003838928 0.001823180 11 6 0.002115857 0.007524845 0.003551883 12 1 -0.001739284 0.000833942 -0.004352984 13 1 -0.003012994 -0.009234700 0.006942309 14 6 -0.005534183 -0.008825180 0.013677649 15 1 0.000485884 0.007549947 -0.002202167 16 1 0.006613009 0.006930078 -0.009560753 17 16 -0.000810486 -0.001925130 -0.019306150 18 8 0.001750960 -0.007044039 -0.005886626 19 8 0.024156236 -0.000172215 0.019716695 ------------------------------------------------------------------- Cartesian Forces: Max 0.024156236 RMS 0.006875844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031111137 RMS 0.005255966 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00759 0.01292 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02121 Eigenvalues --- 0.02130 0.04192 0.06391 0.06634 0.06838 Eigenvalues --- 0.07370 0.10185 0.11235 0.11494 0.11783 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19198 0.21999 0.22229 0.22755 0.23279 Eigenvalues --- 0.23884 0.24635 0.31325 0.32292 0.32732 Eigenvalues --- 0.32918 0.32966 0.33038 0.34871 0.34898 Eigenvalues --- 0.34994 0.35002 0.36782 0.38965 0.40369 Eigenvalues --- 0.41503 0.44327 0.45293 0.45848 0.46183 Eigenvalues --- 0.89549 RFO step: Lambda=-9.58242990D-03 EMin= 7.59322675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03993692 RMS(Int)= 0.00096824 Iteration 2 RMS(Cart)= 0.00098761 RMS(Int)= 0.00042453 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00042453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63830 -0.00163 0.00000 -0.00297 -0.00298 2.63532 R2 2.64461 -0.00373 0.00000 -0.00677 -0.00679 2.63782 R3 2.05685 -0.00136 0.00000 -0.00378 -0.00378 2.05307 R4 2.05885 -0.00163 0.00000 -0.00455 -0.00455 2.05430 R5 2.64710 -0.00238 0.00000 -0.00586 -0.00585 2.64125 R6 2.65582 -0.00344 0.00000 -0.00801 -0.00801 2.64781 R7 2.66181 -0.00631 0.00000 -0.01605 -0.01623 2.64557 R8 2.80360 0.01413 0.00000 0.04287 0.04259 2.84619 R9 2.63730 -0.00142 0.00000 -0.00228 -0.00229 2.63500 R10 2.05671 -0.00082 0.00000 -0.00228 -0.00228 2.05443 R11 2.05840 -0.00178 0.00000 -0.00496 -0.00496 2.05345 R12 2.83888 0.00255 0.00000 0.00422 0.00428 2.84316 R13 2.09196 -0.00471 0.00000 -0.01390 -0.01390 2.07806 R14 2.09525 -0.01001 0.00000 -0.02971 -0.02971 2.06554 R15 2.70756 0.01167 0.00000 0.03049 0.03045 2.73801 R16 2.08985 -0.00635 0.00000 -0.01867 -0.01867 2.07118 R17 2.10314 -0.00841 0.00000 -0.02528 -0.02528 2.07785 R18 3.47978 0.00942 0.00000 0.03846 0.03857 3.51835 R19 3.17316 0.00207 0.00000 0.00491 0.00519 3.17835 R20 2.76842 0.03111 0.00000 0.03437 0.03437 2.80279 A1 2.09266 -0.00126 0.00000 -0.00423 -0.00425 2.08841 A2 2.09518 0.00059 0.00000 0.00189 0.00189 2.09706 A3 2.09533 0.00066 0.00000 0.00230 0.00230 2.09764 A4 2.09137 0.00016 0.00000 0.00359 0.00357 2.09494 A5 2.09843 0.00166 0.00000 0.00454 0.00456 2.10299 A6 2.09339 -0.00183 0.00000 -0.00813 -0.00814 2.08524 A7 2.08227 -0.00072 0.00000 -0.00438 -0.00434 2.07793 A8 2.09661 0.00615 0.00000 0.02902 0.02902 2.12563 A9 2.10389 -0.00544 0.00000 -0.02518 -0.02538 2.07851 A10 2.09959 0.00227 0.00000 0.00814 0.00813 2.10773 A11 2.09373 -0.00217 0.00000 -0.01018 -0.01018 2.08355 A12 2.08983 -0.00010 0.00000 0.00202 0.00201 2.09184 A13 2.09815 -0.00158 0.00000 -0.00510 -0.00512 2.09302 A14 2.09285 0.00090 0.00000 0.00318 0.00319 2.09604 A15 2.09219 0.00068 0.00000 0.00192 0.00193 2.09411 A16 2.09510 -0.00037 0.00000 0.00102 0.00099 2.09609 A17 2.10690 0.00493 0.00000 0.02893 0.02887 2.13577 A18 2.08051 -0.00454 0.00000 -0.03005 -0.02997 2.05054 A19 1.96478 0.00068 0.00000 -0.00101 -0.00111 1.96368 A20 1.97786 -0.00749 0.00000 -0.03868 -0.03957 1.93829 A21 1.90096 0.00745 0.00000 0.02261 0.02281 1.92377 A22 1.90226 -0.00021 0.00000 -0.01726 -0.01785 1.88440 A23 1.91534 -0.00419 0.00000 -0.00634 -0.00677 1.90857 A24 1.79468 0.00401 0.00000 0.04526 0.04593 1.84062 A25 1.96180 -0.00332 0.00000 -0.00887 -0.00851 1.95329 A26 1.91812 0.00170 0.00000 0.03247 0.03361 1.95172 A27 1.98117 0.01372 0.00000 0.05313 0.05316 2.03432 A28 1.82831 0.00468 0.00000 0.03594 0.03412 1.86243 A29 1.87180 -0.00712 0.00000 -0.03471 -0.03492 1.83689 A30 1.89519 -0.01086 0.00000 -0.08357 -0.08401 1.81118 A31 1.77641 -0.01345 0.00000 -0.06488 -0.06442 1.71199 A32 1.80188 0.00491 0.00000 0.02540 0.02532 1.82720 A33 1.91205 0.00393 0.00000 0.01546 0.01574 1.92778 A34 2.08408 0.00366 0.00000 0.00864 0.00794 2.09202 D1 3.12616 0.00030 0.00000 -0.00619 -0.00621 3.11995 D2 -0.01324 0.00002 0.00000 -0.00197 -0.00198 -0.01522 D3 -0.00951 0.00026 0.00000 0.00071 0.00069 -0.00882 D4 3.13427 -0.00003 0.00000 0.00492 0.00492 3.13919 D5 0.01089 -0.00041 0.00000 -0.00356 -0.00357 0.00731 D6 -3.13217 -0.00006 0.00000 0.00276 0.00276 -3.12941 D7 -3.13662 -0.00037 0.00000 -0.01046 -0.01048 3.13609 D8 0.00351 -0.00002 0.00000 -0.00414 -0.00414 -0.00063 D9 0.00046 0.00065 0.00000 0.00521 0.00530 0.00576 D10 3.10242 0.00111 0.00000 0.00160 0.00151 3.10393 D11 -3.13894 0.00037 0.00000 0.00942 0.00949 -3.12945 D12 -0.03698 0.00082 0.00000 0.00581 0.00570 -0.03128 D13 -0.01694 0.00055 0.00000 -0.00251 -0.00247 -0.01941 D14 3.13344 0.00023 0.00000 0.00074 0.00076 3.13420 D15 3.09365 0.00006 0.00000 -0.02279 -0.02279 3.07086 D16 -0.03915 -0.00026 0.00000 -0.01954 -0.01956 -0.05871 D17 0.01456 -0.00095 0.00000 -0.00301 -0.00310 0.01145 D18 -3.08801 -0.00161 0.00000 -0.00078 -0.00080 -3.08881 D19 -3.09590 -0.00067 0.00000 0.01636 0.01568 -3.08022 D20 0.08472 -0.00133 0.00000 0.01859 0.01798 0.10270 D21 0.33659 0.00025 0.00000 0.00007 0.00008 0.33667 D22 -1.69225 -0.00462 0.00000 -0.05984 -0.05967 -1.75192 D23 2.46489 -0.00137 0.00000 -0.01261 -0.01294 2.45194 D24 -2.83640 -0.00016 0.00000 -0.02007 -0.01986 -2.85626 D25 1.41795 -0.00503 0.00000 -0.07998 -0.07962 1.33834 D26 -0.70810 -0.00177 0.00000 -0.03275 -0.03289 -0.74099 D27 0.00430 0.00011 0.00000 0.00578 0.00579 0.01009 D28 -3.13583 -0.00024 0.00000 -0.00054 -0.00054 -3.13637 D29 3.13712 0.00042 0.00000 0.00248 0.00248 3.13960 D30 -0.00301 0.00007 0.00000 -0.00384 -0.00384 -0.00686 D31 1.89261 -0.00285 0.00000 -0.00483 -0.00483 1.88778 D32 -0.27622 0.00285 0.00000 0.05010 0.04943 -0.22679 D33 -2.26218 -0.00248 0.00000 0.00235 0.00205 -2.26013 D34 -1.28828 -0.00231 0.00000 -0.00773 -0.00787 -1.29615 D35 2.82607 0.00339 0.00000 0.04720 0.04639 2.87246 D36 0.84011 -0.00193 0.00000 -0.00054 -0.00100 0.83912 D37 -1.10396 -0.00516 0.00000 -0.06290 -0.06320 -1.16716 D38 1.05413 -0.00213 0.00000 -0.05338 -0.05389 1.00024 D39 3.07642 -0.00211 0.00000 -0.05282 -0.05381 3.02261 D40 0.41588 -0.00012 0.00000 -0.00097 -0.00090 0.41498 D41 2.39850 0.00106 0.00000 0.00154 0.00115 2.39965 D42 2.59350 -0.00036 0.00000 -0.00211 -0.00277 2.59072 D43 -1.70708 0.00082 0.00000 0.00040 -0.00072 -1.70780 D44 -1.72289 -0.00364 0.00000 -0.01752 -0.01585 -1.73874 D45 0.25972 -0.00247 0.00000 -0.01501 -0.01380 0.24593 D46 0.46584 -0.00015 0.00000 0.03161 0.03110 0.49694 D47 -1.43317 -0.00096 0.00000 0.02697 0.02682 -1.40635 Item Value Threshold Converged? Maximum Force 0.031111 0.000450 NO RMS Force 0.005256 0.000300 NO Maximum Displacement 0.174287 0.001800 NO RMS Displacement 0.040033 0.001200 NO Predicted change in Energy=-5.089625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.194849 0.459132 -0.081795 2 6 0 -2.082199 1.280417 0.097864 3 6 0 -0.630550 -0.660246 0.147972 4 6 0 -1.750997 -1.477107 -0.053481 5 6 0 -3.026485 -0.924234 -0.161951 6 1 0 -4.186085 0.894861 -0.170874 7 1 0 -2.203983 2.359802 0.140916 8 1 0 -1.621349 -2.554797 -0.114208 9 1 0 -3.887218 -1.570017 -0.313230 10 6 0 -0.804091 0.727259 0.216173 11 6 0 0.430081 1.575049 0.363479 12 1 0 0.854820 1.527826 1.376705 13 1 0 0.216407 2.622562 0.135912 14 6 0 0.744692 -1.237394 0.357899 15 1 0 0.812310 -2.272510 0.004022 16 1 0 1.025821 -1.247679 1.420854 17 16 0 2.156397 -0.345334 -0.465344 18 8 0 1.434905 1.168179 -0.597813 19 8 0 3.231614 -0.319355 0.555947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394552 0.000000 3 C 2.807388 2.424039 0.000000 4 C 2.415478 2.781464 1.401159 0.000000 5 C 1.395877 2.412398 2.430277 1.394384 0.000000 6 H 1.086436 2.155739 3.893821 3.401421 2.157280 7 H 2.154985 1.087086 3.405353 3.868444 3.398989 8 H 3.400106 3.868621 2.154007 1.087158 2.153003 9 H 2.156474 3.398832 3.412664 2.153959 1.086638 10 C 2.424128 1.397691 1.399978 2.414244 2.794538 11 C 3.818855 2.543405 2.483530 3.774469 4.297713 12 H 4.434991 3.212900 2.916122 4.226741 4.841961 13 H 4.045305 2.662028 3.390325 4.551245 4.815063 14 C 4.311787 3.794509 1.506141 2.540700 3.819697 15 H 4.850418 4.583698 2.168402 2.684495 4.072069 16 H 4.794289 4.219166 2.169993 3.152303 4.362462 17 S 5.424952 4.574491 2.870958 4.088798 5.223929 18 O 4.712074 3.587002 2.857523 4.176579 4.946935 19 O 6.504781 5.568278 3.898584 5.151524 6.328116 6 7 8 9 10 6 H 0.000000 7 H 2.484350 0.000000 8 H 4.298979 4.955586 0.000000 9 H 2.487008 4.299186 2.478621 0.000000 10 C 3.408192 2.151873 3.398376 3.881161 0.000000 11 C 4.696507 2.757474 4.635966 5.384091 1.504536 12 H 5.310967 3.402298 5.002204 5.910958 2.177092 13 H 4.739304 2.434616 5.499541 5.883806 2.154073 14 C 5.398024 4.656349 2.748924 4.692082 2.505729 15 H 5.920032 5.529474 2.452828 4.762322 3.414144 16 H 5.855599 5.008372 3.327534 5.220047 2.949613 17 S 6.469302 5.167032 4.390489 6.168328 3.221709 18 O 5.643802 3.899639 4.840983 5.991969 2.422826 19 O 7.551479 6.074194 5.384938 7.279930 4.183033 11 12 13 14 15 11 C 0.000000 12 H 1.099663 0.000000 13 H 1.093035 1.773579 0.000000 14 C 2.829990 2.948989 3.902258 0.000000 15 H 3.883171 4.040868 4.932973 1.096023 0.000000 16 H 3.072579 2.781118 4.157522 1.099551 1.761612 17 S 2.712007 2.931889 3.596314 1.861830 2.396014 18 O 1.448895 2.089154 2.034286 2.678911 3.547981 19 O 3.387387 3.120075 4.233529 2.658346 3.157921 16 17 18 19 16 H 0.000000 17 S 2.377009 0.000000 18 O 3.174702 1.681910 0.000000 19 O 2.544675 1.483173 2.602322 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.208588 0.445841 -0.077095 2 6 0 -2.100474 1.274172 0.098195 3 6 0 -0.637283 -0.657738 0.150792 4 6 0 -1.753262 -1.481751 -0.046288 5 6 0 -3.032201 -0.936720 -0.153813 6 1 0 -4.202551 0.875462 -0.165456 7 1 0 -2.228555 2.352932 0.138546 8 1 0 -1.617361 -2.558818 -0.104334 9 1 0 -3.889387 -1.587987 -0.301683 10 6 0 -0.818895 0.728899 0.215554 11 6 0 0.410521 1.584363 0.358186 12 1 0 0.837459 1.542416 1.370719 13 1 0 0.190225 2.629971 0.128183 14 6 0 0.741744 -1.226177 0.359648 15 1 0 0.814808 -2.261837 0.008457 16 1 0 1.024951 -1.231899 1.422085 17 16 0 2.146581 -0.328043 -0.468725 18 8 0 1.415902 1.180814 -0.603923 19 8 0 3.223567 -0.292925 0.550427 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4859232 0.6652374 0.5549304 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.1015194437 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.08D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003553 0.000406 -0.002056 Ang= 0.47 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.248712540 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0066 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 0.000275314 0.000004784 0.000246345 2 6 0.000698613 0.000025280 -0.000394274 3 6 -0.001056714 -0.003689038 0.000049294 4 6 0.002122082 -0.000884855 -0.000530086 5 6 0.000073031 0.000050372 -0.000101125 6 1 0.000147379 0.000202129 0.000063278 7 1 0.000069707 0.000381139 -0.000111575 8 1 0.000008706 -0.000358856 -0.000125695 9 1 0.000334543 -0.000201062 0.000074924 10 6 0.000126102 0.002900926 0.000454015 11 6 0.000612983 0.000201469 0.001999407 12 1 0.000223735 -0.000821391 -0.000675274 13 1 0.001439819 0.000281151 -0.000046087 14 6 -0.006071936 -0.004699332 0.003318636 15 1 -0.000430334 0.000322317 -0.000387324 16 1 0.001541842 0.002829900 -0.001275674 17 16 -0.000898058 0.004593540 -0.006052022 18 8 -0.003085466 0.000491152 -0.002610140 19 8 0.003868650 -0.001629627 0.006103377 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103377 RMS 0.002095991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006979092 RMS 0.001192824 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.06D-03 DEPred=-5.09D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6361D-01 Trust test= 9.94D-01 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00759 0.01283 0.01441 0.01656 0.02058 Eigenvalues --- 0.02081 0.02093 0.02105 0.02117 0.02119 Eigenvalues --- 0.02130 0.04078 0.06258 0.06524 0.07088 Eigenvalues --- 0.07563 0.10363 0.11470 0.11627 0.11917 Eigenvalues --- 0.14099 0.15986 0.15999 0.15999 0.16008 Eigenvalues --- 0.19512 0.21869 0.21999 0.22903 0.23663 Eigenvalues --- 0.24189 0.24972 0.31304 0.32171 0.32703 Eigenvalues --- 0.32889 0.33013 0.33678 0.34886 0.34898 Eigenvalues --- 0.34992 0.35016 0.37524 0.39302 0.40416 Eigenvalues --- 0.41471 0.44854 0.45468 0.45842 0.46176 Eigenvalues --- 0.85632 RFO step: Lambda=-1.03626657D-03 EMin= 7.59411304D-03 Quartic linear search produced a step of 0.06269. Iteration 1 RMS(Cart)= 0.02032931 RMS(Int)= 0.00041516 Iteration 2 RMS(Cart)= 0.00042082 RMS(Int)= 0.00008684 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63532 0.00028 -0.00019 0.00071 0.00053 2.63585 R2 2.63782 0.00110 -0.00043 0.00270 0.00229 2.64012 R3 2.05307 -0.00006 -0.00024 -0.00027 -0.00051 2.05256 R4 2.05430 0.00037 -0.00029 0.00100 0.00071 2.05501 R5 2.64125 -0.00114 -0.00037 -0.00297 -0.00335 2.63790 R6 2.64781 -0.00189 -0.00050 -0.00482 -0.00533 2.64248 R7 2.64557 0.00290 -0.00102 0.00633 0.00530 2.65088 R8 2.84619 -0.00289 0.00267 -0.00738 -0.00468 2.84151 R9 2.63500 -0.00011 -0.00014 -0.00015 -0.00028 2.63472 R10 2.05443 0.00036 -0.00014 0.00104 0.00090 2.05533 R11 2.05345 -0.00016 -0.00031 -0.00059 -0.00090 2.05255 R12 2.84316 0.00044 0.00027 0.00089 0.00113 2.84429 R13 2.07806 -0.00050 -0.00087 -0.00194 -0.00281 2.07525 R14 2.06554 0.00000 -0.00186 -0.00072 -0.00258 2.06296 R15 2.73801 -0.00088 0.00191 -0.00325 -0.00143 2.73659 R16 2.07118 -0.00021 -0.00117 -0.00111 -0.00228 2.06891 R17 2.07785 -0.00087 -0.00159 -0.00344 -0.00502 2.07283 R18 3.51835 0.00326 0.00242 0.01821 0.02070 3.53905 R19 3.17835 -0.00001 0.00033 -0.00005 0.00027 3.17861 R20 2.80279 0.00698 0.00215 0.00911 0.01127 2.81406 A1 2.08841 0.00073 -0.00027 0.00358 0.00331 2.09172 A2 2.09706 -0.00062 0.00012 -0.00350 -0.00338 2.09368 A3 2.09764 -0.00011 0.00014 -0.00014 0.00000 2.09764 A4 2.09494 0.00041 0.00022 0.00266 0.00290 2.09784 A5 2.10299 -0.00063 0.00029 -0.00379 -0.00353 2.09945 A6 2.08524 0.00022 -0.00051 0.00112 0.00062 2.08587 A7 2.07793 0.00180 -0.00027 0.00794 0.00767 2.08560 A8 2.12563 -0.00074 0.00182 0.00047 0.00238 2.12800 A9 2.07851 -0.00106 -0.00159 -0.00819 -0.00989 2.06862 A10 2.10773 -0.00139 0.00051 -0.00720 -0.00672 2.10101 A11 2.08355 0.00074 -0.00064 0.00377 0.00314 2.08670 A12 2.09184 0.00064 0.00013 0.00341 0.00355 2.09539 A13 2.09302 0.00034 -0.00032 0.00175 0.00143 2.09445 A14 2.09604 0.00020 0.00020 0.00159 0.00179 2.09783 A15 2.09411 -0.00054 0.00012 -0.00334 -0.00322 2.09089 A16 2.09609 -0.00084 0.00006 -0.00245 -0.00236 2.09373 A17 2.13577 0.00014 0.00181 0.00501 0.00694 2.14271 A18 2.05054 0.00070 -0.00188 -0.00291 -0.00498 2.04557 A19 1.96368 -0.00014 -0.00007 0.00228 0.00221 1.96589 A20 1.93829 0.00126 -0.00248 0.01359 0.01113 1.94942 A21 1.92377 0.00031 0.00143 -0.01138 -0.01029 1.91349 A22 1.88440 -0.00001 -0.00112 0.00385 0.00263 1.88703 A23 1.90857 -0.00001 -0.00042 -0.00310 -0.00348 1.90509 A24 1.84062 -0.00151 0.00288 -0.00560 -0.00250 1.83811 A25 1.95329 -0.00036 -0.00053 0.00626 0.00573 1.95901 A26 1.95172 0.00114 0.00211 0.00175 0.00364 1.95536 A27 2.03432 -0.00012 0.00333 -0.00369 -0.00045 2.03387 A28 1.86243 0.00102 0.00214 0.01815 0.02012 1.88256 A29 1.83689 0.00052 -0.00219 0.00668 0.00452 1.84140 A30 1.81118 -0.00222 -0.00527 -0.02900 -0.03436 1.77681 A31 1.71199 0.00090 -0.00404 -0.00402 -0.00827 1.70372 A32 1.82720 -0.00307 0.00159 -0.02175 -0.02020 1.80699 A33 1.92778 0.00102 0.00099 0.00915 0.01010 1.93788 A34 2.09202 -0.00139 0.00050 -0.01665 -0.01656 2.07545 D1 3.11995 -0.00015 -0.00039 -0.00833 -0.00873 3.11122 D2 -0.01522 -0.00009 -0.00012 -0.00751 -0.00764 -0.02286 D3 -0.00882 -0.00007 0.00004 -0.00332 -0.00329 -0.01211 D4 3.13919 0.00000 0.00031 -0.00250 -0.00220 3.13699 D5 0.00731 0.00012 -0.00022 0.00362 0.00339 0.01070 D6 -3.12941 0.00004 0.00017 0.00333 0.00351 -3.12590 D7 3.13609 0.00003 -0.00066 -0.00142 -0.00209 3.13399 D8 -0.00063 -0.00004 -0.00026 -0.00170 -0.00197 -0.00260 D9 0.00576 -0.00008 0.00033 0.00424 0.00459 0.01035 D10 3.10393 -0.00002 0.00009 -0.00570 -0.00565 3.09829 D11 -3.12945 -0.00001 0.00059 0.00505 0.00567 -3.12378 D12 -0.03128 0.00004 0.00036 -0.00488 -0.00457 -0.03585 D13 -0.01941 -0.00019 -0.00015 -0.00682 -0.00699 -0.02640 D14 3.13420 -0.00010 0.00005 -0.00487 -0.00483 3.12937 D15 3.07086 -0.00024 -0.00143 -0.00209 -0.00351 3.06735 D16 -0.05871 -0.00015 -0.00123 -0.00014 -0.00135 -0.06006 D17 0.01145 0.00022 -0.00019 0.00296 0.00276 0.01421 D18 -3.08881 0.00018 -0.00005 0.01222 0.01215 -3.07665 D19 -3.08022 0.00027 0.00098 -0.00188 -0.00094 -3.08117 D20 0.10270 0.00023 0.00113 0.00738 0.00845 0.11115 D21 0.33667 0.00015 0.00001 -0.02992 -0.02987 0.30680 D22 -1.75192 -0.00169 -0.00374 -0.05868 -0.06247 -1.81439 D23 2.45194 0.00046 -0.00081 -0.01851 -0.01928 2.43266 D24 -2.85626 0.00017 -0.00125 -0.02473 -0.02592 -2.88218 D25 1.33834 -0.00167 -0.00499 -0.05348 -0.05852 1.27981 D26 -0.74099 0.00048 -0.00206 -0.01332 -0.01534 -0.75632 D27 0.01009 0.00001 0.00036 0.00355 0.00391 0.01400 D28 -3.13637 0.00009 -0.00003 0.00384 0.00381 -3.13256 D29 3.13960 -0.00008 0.00016 0.00158 0.00174 3.14135 D30 -0.00686 0.00000 -0.00024 0.00188 0.00163 -0.00522 D31 1.88778 0.00084 -0.00030 0.04381 0.04358 1.93136 D32 -0.22679 0.00004 0.00310 0.02751 0.03049 -0.19630 D33 -2.26013 0.00094 0.00013 0.03318 0.03325 -2.22688 D34 -1.29615 0.00085 -0.00049 0.03413 0.03366 -1.26250 D35 2.87246 0.00006 0.00291 0.01782 0.02057 2.89303 D36 0.83912 0.00096 -0.00006 0.02349 0.02333 0.86244 D37 -1.16716 -0.00027 -0.00396 -0.04450 -0.04842 -1.21559 D38 1.00024 -0.00024 -0.00338 -0.05142 -0.05485 0.94540 D39 3.02261 -0.00105 -0.00337 -0.05136 -0.05476 2.96786 D40 0.41498 -0.00007 -0.00006 -0.00405 -0.00412 0.41086 D41 2.39965 0.00051 0.00007 -0.00155 -0.00143 2.39822 D42 2.59072 -0.00021 -0.00017 0.00695 0.00670 2.59742 D43 -1.70780 0.00037 -0.00004 0.00945 0.00939 -1.69841 D44 -1.73874 0.00023 -0.00099 0.01807 0.01700 -1.72174 D45 0.24593 0.00081 -0.00086 0.02056 0.01968 0.26561 D46 0.49694 0.00057 0.00195 0.03159 0.03325 0.53019 D47 -1.40635 0.00327 0.00168 0.05482 0.05648 -1.34987 Item Value Threshold Converged? Maximum Force 0.006979 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.109195 0.001800 NO RMS Displacement 0.020409 0.001200 NO Predicted change in Energy=-5.462734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193913 0.458156 -0.080682 2 6 0 -2.082852 1.281642 0.100903 3 6 0 -0.638918 -0.663835 0.150692 4 6 0 -1.752628 -1.482496 -0.060966 5 6 0 -3.026544 -0.926118 -0.168059 6 1 0 -4.184138 0.895306 -0.170769 7 1 0 -2.203270 2.361661 0.141377 8 1 0 -1.621357 -2.560057 -0.128631 9 1 0 -3.886090 -1.571562 -0.324034 10 6 0 -0.807741 0.726873 0.223007 11 6 0 0.434725 1.564286 0.365988 12 1 0 0.884628 1.485949 1.364707 13 1 0 0.236024 2.618715 0.164897 14 6 0 0.736570 -1.232260 0.365009 15 1 0 0.810468 -2.273824 0.035908 16 1 0 1.039813 -1.189896 1.418301 17 16 0 2.151219 -0.339577 -0.477134 18 8 0 1.409256 1.162530 -0.626985 19 8 0 3.213988 -0.309079 0.565517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394832 0.000000 3 C 2.800071 2.423284 0.000000 4 C 2.417399 2.788495 1.398339 0.000000 5 C 1.397090 2.416009 2.423046 1.394234 0.000000 6 H 1.086169 2.153709 3.886238 3.402681 2.158151 7 H 2.157316 1.087464 3.406011 3.875766 3.403384 8 H 3.403651 3.876121 2.153803 1.087635 2.155426 9 H 2.158259 3.401912 3.404917 2.151464 1.086160 10 C 2.420382 1.395918 1.402783 2.419661 2.794351 11 C 3.819692 2.547225 2.482657 3.774875 4.297407 12 H 4.447471 3.231854 2.901137 4.218924 4.844038 13 H 4.061132 2.677508 3.397185 4.563516 4.829188 14 C 4.301725 3.786634 1.503664 2.537750 3.812992 15 H 4.848956 4.584416 2.169323 2.684222 4.071926 16 H 4.784083 4.194648 2.168342 3.173573 4.372799 17 S 5.418855 4.570540 2.878224 4.088946 5.220038 18 O 4.688683 3.569149 2.852264 4.161015 4.924366 19 O 6.485939 5.550024 3.891377 5.141659 6.313724 6 7 8 9 10 6 H 0.000000 7 H 2.484245 0.000000 8 H 4.302227 4.963349 0.000000 9 H 2.489530 4.303339 2.478774 0.000000 10 C 3.403452 2.150975 3.404340 3.880501 0.000000 11 C 4.697823 2.765009 4.634903 5.383225 1.505134 12 H 5.329065 3.434897 4.988004 5.912695 2.178024 13 H 4.756117 2.452914 5.509602 5.898246 2.161456 14 C 5.387667 4.648541 2.750736 4.686031 2.498652 15 H 5.918800 5.530051 2.454135 4.762393 3.414351 16 H 5.844901 4.976110 3.369298 5.238885 2.918250 17 S 6.461853 5.161474 4.391392 6.163629 3.222260 18 O 5.618327 3.883121 4.826036 5.967220 2.413992 19 O 7.531595 6.054702 5.378597 7.266104 4.167111 11 12 13 14 15 11 C 0.000000 12 H 1.098175 0.000000 13 H 1.091669 1.772960 0.000000 14 C 2.812789 2.899996 3.888522 0.000000 15 H 3.870559 3.988371 4.927836 1.094817 0.000000 16 H 3.009819 2.680877 4.089329 1.096893 1.771584 17 S 2.698500 2.886031 3.582132 1.872784 2.408763 18 O 1.448141 2.084867 2.030769 2.677980 3.550564 19 O 3.357619 3.047416 4.195324 2.651427 3.149224 16 17 18 19 16 H 0.000000 17 S 2.356043 0.000000 18 O 3.139043 1.682050 0.000000 19 O 2.496020 1.489137 2.616248 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.201410 0.451043 -0.074132 2 6 0 -2.093279 1.279265 0.103779 3 6 0 -0.641739 -0.660478 0.156086 4 6 0 -1.752583 -1.483957 -0.051906 5 6 0 -3.028807 -0.932780 -0.158415 6 1 0 -4.193458 0.884134 -0.163777 7 1 0 -2.217823 2.358904 0.141825 8 1 0 -1.617237 -2.561163 -0.117165 9 1 0 -3.886077 -1.581925 -0.311529 10 6 0 -0.815845 0.729737 0.225294 11 6 0 0.423579 1.572301 0.364369 12 1 0 0.875284 1.498128 1.362592 13 1 0 0.220489 2.625463 0.161031 14 6 0 0.736263 -1.223048 0.369694 15 1 0 0.813705 -2.265113 0.043000 16 1 0 1.040924 -1.176958 1.422420 17 16 0 2.146172 -0.326935 -0.476746 18 8 0 1.398165 1.171919 -0.629104 19 8 0 3.210382 -0.289794 0.564219 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4821591 0.6671377 0.5575651 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 698.4610022107 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.10D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 -0.000307 0.000526 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249467668 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0066 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 -0.000207903 -0.000771334 -0.000344784 2 6 0.000540614 0.000174403 -0.000259635 3 6 0.002110247 -0.001644903 0.000519134 4 6 0.000896151 -0.000473833 -0.000383368 5 6 -0.000514561 0.000897064 -0.000091440 6 1 -0.000180865 0.000004110 0.000067269 7 1 -0.000194885 0.000049325 0.000067982 8 1 -0.000078015 0.000083510 0.000011833 9 1 -0.000242184 -0.000014334 0.000007437 10 6 0.000371406 0.001556654 0.000471045 11 6 -0.000285000 -0.000517237 0.001239445 12 1 0.000194383 -0.000447456 0.000268468 13 1 0.000249456 0.000896290 0.000117249 14 6 -0.003700374 -0.002039044 0.000179124 15 1 -0.000131511 -0.000258301 0.000401706 16 1 0.000798820 0.000717136 0.000282439 17 16 0.000407605 0.002590366 -0.001327237 18 8 -0.000472869 -0.000395164 -0.002637596 19 8 0.000439485 -0.000407250 0.001410930 ------------------------------------------------------------------- Cartesian Forces: Max 0.003700374 RMS 0.000978039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001965006 RMS 0.000509961 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 Update second derivatives using D2CorX and points 1 2 3 DE= -7.55D-04 DEPred=-5.46D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 8.4853D-01 5.4892D-01 Trust test= 1.38D+00 RLast= 1.83D-01 DXMaxT set to 5.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00954 0.01390 0.01654 0.01809 Eigenvalues --- 0.02076 0.02098 0.02108 0.02117 0.02126 Eigenvalues --- 0.02130 0.04042 0.06223 0.06662 0.07192 Eigenvalues --- 0.07573 0.10226 0.11419 0.11563 0.11865 Eigenvalues --- 0.14301 0.15997 0.15999 0.16006 0.16097 Eigenvalues --- 0.18567 0.21998 0.22605 0.22779 0.23981 Eigenvalues --- 0.24291 0.24859 0.31286 0.32355 0.32761 Eigenvalues --- 0.32895 0.33017 0.34052 0.34884 0.34927 Eigenvalues --- 0.35010 0.35039 0.37600 0.39300 0.40465 Eigenvalues --- 0.41565 0.44584 0.45398 0.45843 0.46788 Eigenvalues --- 0.86990 RFO step: Lambda=-2.06028616D-04 EMin= 7.62884079D-03 Quartic linear search produced a step of 0.65869. Iteration 1 RMS(Cart)= 0.02219031 RMS(Int)= 0.00050834 Iteration 2 RMS(Cart)= 0.00051790 RMS(Int)= 0.00017045 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00017045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63585 0.00052 0.00035 0.00139 0.00175 2.63760 R2 2.64012 -0.00052 0.00151 -0.00322 -0.00167 2.63845 R3 2.05256 0.00016 -0.00033 0.00072 0.00039 2.05295 R4 2.05501 0.00007 0.00047 -0.00030 0.00017 2.05518 R5 2.63790 0.00010 -0.00221 0.00140 -0.00083 2.63707 R6 2.64248 0.00001 -0.00351 0.00193 -0.00160 2.64088 R7 2.65088 0.00161 0.00349 0.00205 0.00558 2.65646 R8 2.84151 -0.00197 -0.00308 -0.00363 -0.00661 2.83490 R9 2.63472 0.00081 -0.00019 0.00291 0.00274 2.63746 R10 2.05533 -0.00009 0.00059 -0.00099 -0.00040 2.05493 R11 2.05255 0.00020 -0.00059 0.00100 0.00041 2.05295 R12 2.84429 -0.00026 0.00074 -0.00260 -0.00190 2.84239 R13 2.07525 0.00036 -0.00185 0.00210 0.00025 2.07550 R14 2.06296 0.00080 -0.00170 0.00313 0.00143 2.06439 R15 2.73659 0.00087 -0.00094 0.00479 0.00368 2.74027 R16 2.06891 0.00012 -0.00150 0.00036 -0.00114 2.06776 R17 2.07283 0.00052 -0.00331 0.00321 -0.00010 2.07273 R18 3.53905 0.00177 0.01364 0.00789 0.02163 3.56068 R19 3.17861 -0.00044 0.00017 -0.00161 -0.00152 3.17709 R20 2.81406 0.00129 0.00742 -0.00052 0.00691 2.82097 A1 2.09172 0.00016 0.00218 -0.00106 0.00113 2.09285 A2 2.09368 -0.00002 -0.00223 0.00196 -0.00027 2.09341 A3 2.09764 -0.00014 0.00000 -0.00083 -0.00084 2.09680 A4 2.09784 -0.00024 0.00191 -0.00287 -0.00093 2.09691 A5 2.09945 0.00010 -0.00233 0.00173 -0.00064 2.09881 A6 2.08587 0.00013 0.00041 0.00112 0.00155 2.08742 A7 2.08560 -0.00008 0.00505 -0.00380 0.00126 2.08686 A8 2.12800 -0.00008 0.00157 0.00223 0.00396 2.13197 A9 2.06862 0.00016 -0.00651 0.00185 -0.00488 2.06374 A10 2.10101 -0.00006 -0.00442 0.00276 -0.00171 2.09930 A11 2.08670 0.00010 0.00207 -0.00102 0.00108 2.08778 A12 2.09539 -0.00004 0.00234 -0.00173 0.00063 2.09601 A13 2.09445 0.00015 0.00094 -0.00011 0.00085 2.09530 A14 2.09783 -0.00021 0.00118 -0.00244 -0.00127 2.09656 A15 2.09089 0.00006 -0.00212 0.00255 0.00042 2.09132 A16 2.09373 -0.00028 -0.00156 0.00056 -0.00097 2.09277 A17 2.14271 -0.00008 0.00457 0.00136 0.00611 2.14882 A18 2.04557 0.00036 -0.00328 -0.00254 -0.00626 2.03931 A19 1.96589 -0.00001 0.00145 -0.00012 0.00136 1.96724 A20 1.94942 0.00042 0.00733 -0.00009 0.00746 1.95688 A21 1.91349 -0.00042 -0.00678 -0.00682 -0.01432 1.89916 A22 1.88703 -0.00006 0.00173 -0.00015 0.00148 1.88851 A23 1.90509 0.00043 -0.00229 0.00212 -0.00004 1.90505 A24 1.83811 -0.00038 -0.00165 0.00557 0.00426 1.84238 A25 1.95901 0.00030 0.00377 0.00479 0.00859 1.96760 A26 1.95536 0.00050 0.00240 0.00148 0.00339 1.95875 A27 2.03387 -0.00100 -0.00030 -0.00624 -0.00672 2.02715 A28 1.88256 -0.00004 0.01325 -0.00399 0.00923 1.89179 A29 1.84140 0.00063 0.00298 0.00643 0.00949 1.85089 A30 1.77681 -0.00041 -0.02263 -0.00303 -0.02577 1.75104 A31 1.70372 0.00110 -0.00545 0.00143 -0.00461 1.69911 A32 1.80699 -0.00108 -0.01331 -0.00022 -0.01361 1.79338 A33 1.93788 0.00015 0.00665 -0.00209 0.00462 1.94250 A34 2.07545 -0.00107 -0.01091 -0.01119 -0.02285 2.05261 D1 3.11122 -0.00001 -0.00575 0.00210 -0.00368 3.10754 D2 -0.02286 0.00007 -0.00503 0.00414 -0.00093 -0.02379 D3 -0.01211 -0.00006 -0.00217 -0.00300 -0.00519 -0.01730 D4 3.13699 0.00001 -0.00145 -0.00097 -0.00243 3.13456 D5 0.01070 0.00004 0.00223 -0.00158 0.00065 0.01136 D6 -3.12590 -0.00005 0.00231 -0.00307 -0.00074 -3.12664 D7 3.13399 0.00010 -0.00138 0.00356 0.00217 3.13616 D8 -0.00260 0.00001 -0.00130 0.00208 0.00077 -0.00183 D9 0.01035 -0.00017 0.00303 -0.00400 -0.00094 0.00941 D10 3.09829 -0.00020 -0.00372 -0.01846 -0.02229 3.07600 D11 -3.12378 -0.00010 0.00373 -0.00196 0.00181 -3.12197 D12 -0.03585 -0.00013 -0.00301 -0.01643 -0.01953 -0.05538 D13 -0.02640 -0.00005 -0.00460 0.00127 -0.00335 -0.02975 D14 3.12937 0.00000 -0.00318 0.00020 -0.00299 3.12638 D15 3.06735 -0.00010 -0.00231 0.00838 0.00609 3.07344 D16 -0.06006 -0.00006 -0.00089 0.00731 0.00644 -0.05362 D17 0.01421 0.00016 0.00182 0.00126 0.00308 0.01730 D18 -3.07665 0.00020 0.00801 0.01482 0.02275 -3.05390 D19 -3.08117 0.00022 -0.00062 -0.00563 -0.00622 -3.08739 D20 0.11115 0.00026 0.00557 0.00793 0.01345 0.12460 D21 0.30680 -0.00017 -0.01967 -0.01870 -0.03832 0.26848 D22 -1.81439 -0.00069 -0.04115 -0.01807 -0.05930 -1.87369 D23 2.43266 0.00017 -0.01270 -0.01080 -0.02340 2.40926 D24 -2.88218 -0.00023 -0.01707 -0.01181 -0.02884 -2.91103 D25 1.27981 -0.00076 -0.03855 -0.01117 -0.04983 1.22998 D26 -0.75632 0.00010 -0.01010 -0.00391 -0.01393 -0.77025 D27 0.01400 -0.00005 0.00258 -0.00109 0.00150 0.01550 D28 -3.13256 0.00004 0.00251 0.00037 0.00288 -3.12968 D29 3.14135 -0.00009 0.00115 -0.00001 0.00115 -3.14069 D30 -0.00522 0.00000 0.00108 0.00146 0.00253 -0.00269 D31 1.93136 0.00050 0.02871 0.02391 0.05273 1.98409 D32 -0.19630 0.00026 0.02008 0.02426 0.04422 -0.15208 D33 -2.22688 0.00074 0.02190 0.02169 0.04350 -2.18338 D34 -1.26250 0.00045 0.02217 0.00991 0.03213 -1.23036 D35 2.89303 0.00021 0.01355 0.01025 0.02363 2.91665 D36 0.86244 0.00069 0.01536 0.00769 0.02291 0.88535 D37 -1.21559 -0.00027 -0.03190 -0.02398 -0.05572 -1.27131 D38 0.94540 -0.00027 -0.03613 -0.02721 -0.06335 0.88205 D39 2.96786 -0.00033 -0.03607 -0.02349 -0.05943 2.90843 D40 0.41086 -0.00030 -0.00271 -0.01141 -0.01418 0.39669 D41 2.39822 -0.00006 -0.00094 -0.01321 -0.01411 2.38411 D42 2.59742 -0.00009 0.00441 -0.00423 0.00013 2.59756 D43 -1.69841 0.00015 0.00618 -0.00604 0.00020 -1.69821 D44 -1.72174 -0.00008 0.01120 -0.00757 0.00334 -1.71840 D45 0.26561 0.00017 0.01297 -0.00938 0.00340 0.26902 D46 0.53019 0.00049 0.02190 0.02180 0.04317 0.57336 D47 -1.34987 0.00115 0.03720 0.02195 0.05905 -1.29082 Item Value Threshold Converged? Maximum Force 0.001965 0.000450 NO RMS Force 0.000510 0.000300 NO Maximum Displacement 0.079818 0.001800 NO RMS Displacement 0.022349 0.001200 NO Predicted change in Energy=-2.584343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.192776 0.458800 -0.085684 2 6 0 -2.082082 1.281418 0.108746 3 6 0 -0.642267 -0.668900 0.161509 4 6 0 -1.753848 -1.484943 -0.065304 5 6 0 -3.026893 -0.924346 -0.179431 6 1 0 -4.182401 0.897064 -0.179359 7 1 0 -2.202983 2.361424 0.150599 8 1 0 -1.623784 -2.562038 -0.139051 9 1 0 -3.887291 -1.566710 -0.344655 10 6 0 -0.808996 0.724800 0.238304 11 6 0 0.440435 1.552220 0.367513 12 1 0 0.920914 1.444335 1.349235 13 1 0 0.250217 2.614119 0.195506 14 6 0 0.731323 -1.232460 0.376331 15 1 0 0.810106 -2.281236 0.074392 16 1 0 1.055962 -1.147658 1.420591 17 16 0 2.142506 -0.333537 -0.490175 18 8 0 1.375316 1.152065 -0.666231 19 8 0 3.195784 -0.278003 0.566208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395760 0.000000 3 C 2.799627 2.424787 0.000000 4 C 2.418484 2.791198 1.397492 0.000000 5 C 1.396208 2.416838 2.422382 1.395686 0.000000 6 H 1.086374 2.154547 3.885999 3.403650 2.157019 7 H 2.157660 1.087557 3.408638 3.878514 3.403532 8 H 3.404415 3.878607 2.153527 1.087423 2.156938 9 H 2.156874 3.402380 3.404768 2.153207 1.086377 10 C 2.420358 1.395478 1.405737 2.422373 2.795220 11 C 3.821149 2.550173 2.479527 3.771812 4.295915 12 H 4.466846 3.253204 2.884439 4.211406 4.851046 13 H 4.071691 2.687608 3.402337 4.570187 4.837433 14 C 4.297950 3.782385 1.500166 2.536703 3.811561 15 H 4.853502 4.588947 2.171774 2.688393 4.077762 16 H 4.785535 4.179553 2.167597 3.196354 4.390859 17 S 5.408941 4.562228 2.879604 4.085073 5.212322 18 O 4.656728 3.545550 2.841075 4.136011 4.891615 19 O 6.463865 5.522404 3.879074 5.133651 6.300433 6 7 8 9 10 6 H 0.000000 7 H 2.484214 0.000000 8 H 4.302735 4.965867 0.000000 9 H 2.486885 4.302604 2.481212 0.000000 10 C 3.403525 2.151611 3.407283 3.881593 0.000000 11 C 4.700948 2.772998 4.630844 5.381832 1.504126 12 H 5.355364 3.469367 4.974083 5.920683 2.178184 13 H 4.768323 2.466589 5.515107 5.906782 2.166400 14 C 5.384083 4.645116 2.753166 4.686484 2.494494 15 H 5.923774 5.535232 2.459314 4.769872 3.418276 16 H 5.846467 4.954518 3.407930 5.265685 2.895163 17 S 6.451002 5.153316 4.390266 6.156325 3.219024 18 O 5.584827 3.864451 4.802819 5.932131 2.402489 19 O 7.508280 6.023786 5.379818 7.256748 4.141425 11 12 13 14 15 11 C 0.000000 12 H 1.098307 0.000000 13 H 1.092427 1.774632 0.000000 14 C 2.799846 2.854421 3.880764 0.000000 15 H 3.862378 3.939211 4.928756 1.094214 0.000000 16 H 2.962632 2.596490 4.037452 1.096842 1.776990 17 S 2.681185 2.834880 3.569256 1.884232 2.426429 18 O 1.450088 2.086626 2.036183 2.680974 3.557462 19 O 3.313782 2.958820 4.144654 2.649644 3.153773 16 17 18 19 16 H 0.000000 17 S 2.344013 0.000000 18 O 3.121784 1.681245 0.000000 19 O 2.462745 1.492791 2.622614 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.193041 0.459454 -0.077787 2 6 0 -2.083018 1.283537 0.114263 3 6 0 -0.641264 -0.665269 0.169893 4 6 0 -1.752203 -1.482841 -0.054552 5 6 0 -3.025872 -0.923712 -0.168917 6 1 0 -4.183157 0.896567 -0.171651 7 1 0 -2.204945 2.363504 0.154067 8 1 0 -1.621137 -2.559952 -0.126262 9 1 0 -3.885753 -1.567240 -0.332287 10 6 0 -0.809301 0.728417 0.244051 11 6 0 0.439408 1.557308 0.370775 12 1 0 0.920659 1.451829 1.352381 13 1 0 0.248037 2.618679 0.196804 14 6 0 0.733021 -1.227065 0.384890 15 1 0 0.812622 -2.276357 0.084968 16 1 0 1.058286 -1.139885 1.428759 17 16 0 2.142736 -0.328478 -0.484349 18 8 0 1.373977 1.156024 -0.662814 19 8 0 3.196678 -0.269833 0.571204 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4803341 0.6696458 0.5611038 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.0021988809 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000901 -0.000543 0.000563 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249748657 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0066 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 -0.000145645 -0.000195134 -0.000020200 2 6 0.000436638 0.000026096 -0.000297701 3 6 0.001641636 -0.000315918 0.000438620 4 6 -0.000257862 0.000182296 -0.000203109 5 6 0.000007703 0.000048960 -0.000011114 6 1 -0.000029952 0.000008543 0.000004030 7 1 -0.000068890 -0.000017672 0.000112304 8 1 -0.000074160 -0.000020224 0.000068333 9 1 -0.000053835 -0.000025320 -0.000051562 10 6 -0.000364297 0.000257743 -0.000018601 11 6 -0.001079444 0.000349057 0.000967460 12 1 0.000337782 -0.000051786 -0.000052890 13 1 0.000076453 0.000197895 0.000102755 14 6 -0.001151535 0.000162511 -0.000492932 15 1 0.000055585 -0.000215726 0.000298411 16 1 -0.000040689 -0.000501279 0.000445346 17 16 0.001308891 0.000348577 0.001036258 18 8 0.000813307 -0.000572244 -0.000935075 19 8 -0.001411684 0.000333625 -0.001390336 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641636 RMS 0.000547688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001967323 RMS 0.000306829 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= -2.81D-04 DEPred=-2.58D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 9.2317D-01 5.9073D-01 Trust test= 1.09D+00 RLast= 1.97D-01 DXMaxT set to 5.91D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00772 0.00839 0.01411 0.01655 0.01868 Eigenvalues --- 0.02076 0.02098 0.02113 0.02117 0.02125 Eigenvalues --- 0.02131 0.04106 0.06314 0.06841 0.07279 Eigenvalues --- 0.07679 0.10184 0.11375 0.11469 0.11849 Eigenvalues --- 0.14447 0.15998 0.15999 0.16005 0.16082 Eigenvalues --- 0.18646 0.21999 0.22261 0.22587 0.23546 Eigenvalues --- 0.24170 0.25113 0.31245 0.32324 0.32708 Eigenvalues --- 0.32877 0.33004 0.33312 0.34883 0.34906 Eigenvalues --- 0.34997 0.35030 0.37019 0.39466 0.40197 Eigenvalues --- 0.41615 0.44784 0.45336 0.45858 0.46833 Eigenvalues --- 0.89138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.64239801D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.12402 -0.12402 Iteration 1 RMS(Cart)= 0.00587708 RMS(Int)= 0.00003830 Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00002020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63760 0.00015 0.00022 0.00020 0.00042 2.63802 R2 2.63845 -0.00017 -0.00021 -0.00018 -0.00038 2.63807 R3 2.05295 0.00003 0.00005 0.00002 0.00007 2.05302 R4 2.05518 -0.00001 0.00002 0.00000 0.00002 2.05521 R5 2.63707 -0.00016 -0.00010 -0.00052 -0.00063 2.63644 R6 2.64088 0.00032 -0.00020 0.00057 0.00037 2.64125 R7 2.65646 0.00046 0.00069 0.00088 0.00159 2.65805 R8 2.83490 -0.00079 -0.00082 -0.00198 -0.00279 2.83211 R9 2.63746 -0.00001 0.00034 -0.00028 0.00006 2.63752 R10 2.05493 0.00001 -0.00005 0.00010 0.00005 2.05499 R11 2.05295 0.00007 0.00005 0.00010 0.00015 2.05310 R12 2.84239 -0.00006 -0.00024 -0.00026 -0.00050 2.84189 R13 2.07550 0.00011 0.00003 0.00010 0.00013 2.07563 R14 2.06439 0.00016 0.00018 0.00017 0.00035 2.06474 R15 2.74027 0.00103 0.00046 0.00234 0.00277 2.74304 R16 2.06776 0.00013 -0.00014 0.00031 0.00017 2.06793 R17 2.07273 0.00037 -0.00001 0.00085 0.00084 2.07357 R18 3.56068 0.00057 0.00268 0.00267 0.00536 3.56605 R19 3.17709 -0.00037 -0.00019 -0.00085 -0.00105 3.17604 R20 2.82097 -0.00197 0.00086 -0.00210 -0.00124 2.81973 A1 2.09285 -0.00002 0.00014 -0.00021 -0.00007 2.09278 A2 2.09341 0.00002 -0.00003 -0.00001 -0.00004 2.09336 A3 2.09680 0.00001 -0.00010 0.00020 0.00010 2.09690 A4 2.09691 -0.00011 -0.00012 -0.00030 -0.00042 2.09649 A5 2.09881 0.00010 -0.00008 0.00024 0.00016 2.09897 A6 2.08742 0.00001 0.00019 0.00007 0.00027 2.08769 A7 2.08686 -0.00040 0.00016 -0.00128 -0.00112 2.08574 A8 2.13197 -0.00003 0.00049 -0.00041 0.00009 2.13205 A9 2.06374 0.00043 -0.00060 0.00184 0.00121 2.06495 A10 2.09930 0.00023 -0.00021 0.00088 0.00066 2.09997 A11 2.08778 -0.00005 0.00013 -0.00005 0.00008 2.08786 A12 2.09601 -0.00018 0.00008 -0.00084 -0.00076 2.09526 A13 2.09530 0.00000 0.00011 -0.00013 -0.00002 2.09528 A14 2.09656 -0.00001 -0.00016 0.00021 0.00005 2.09662 A15 2.09132 0.00001 0.00005 -0.00008 -0.00003 2.09128 A16 2.09277 0.00009 -0.00012 0.00045 0.00033 2.09309 A17 2.14882 -0.00017 0.00076 -0.00061 0.00016 2.14898 A18 2.03931 0.00007 -0.00078 -0.00019 -0.00102 2.03829 A19 1.96724 0.00036 0.00017 0.00244 0.00260 1.96985 A20 1.95688 0.00020 0.00093 0.00190 0.00285 1.95973 A21 1.89916 -0.00055 -0.00178 -0.00284 -0.00470 1.89447 A22 1.88851 -0.00011 0.00018 0.00012 0.00028 1.88880 A23 1.90505 0.00000 -0.00001 -0.00262 -0.00261 1.90244 A24 1.84238 0.00008 0.00053 0.00078 0.00134 1.84372 A25 1.96760 0.00030 0.00107 0.00015 0.00123 1.96883 A26 1.95875 -0.00003 0.00042 0.00087 0.00125 1.96000 A27 2.02715 -0.00062 -0.00083 -0.00198 -0.00283 2.02432 A28 1.89179 -0.00034 0.00114 -0.00342 -0.00227 1.88951 A29 1.85089 0.00018 0.00118 0.00071 0.00189 1.85278 A30 1.75104 0.00053 -0.00320 0.00380 0.00060 1.75165 A31 1.69911 0.00040 -0.00057 0.00069 0.00003 1.69914 A32 1.79338 0.00025 -0.00169 0.00152 -0.00017 1.79321 A33 1.94250 -0.00036 0.00057 -0.00382 -0.00323 1.93927 A34 2.05261 -0.00015 -0.00283 -0.00213 -0.00506 2.04755 D1 3.10754 0.00002 -0.00046 0.00015 -0.00032 3.10722 D2 -0.02379 0.00000 -0.00011 -0.00194 -0.00206 -0.02585 D3 -0.01730 0.00003 -0.00064 0.00148 0.00083 -0.01647 D4 3.13456 0.00000 -0.00030 -0.00061 -0.00091 3.13364 D5 0.01136 0.00003 0.00008 0.00124 0.00133 0.01268 D6 -3.12664 0.00002 -0.00009 0.00184 0.00175 -3.12488 D7 3.13616 0.00003 0.00027 -0.00009 0.00018 3.13634 D8 -0.00183 0.00001 0.00010 0.00051 0.00060 -0.00123 D9 0.00941 -0.00003 -0.00012 0.00117 0.00106 0.01047 D10 3.07600 -0.00008 -0.00276 -0.00455 -0.00732 3.06868 D11 -3.12197 -0.00006 0.00022 -0.00090 -0.00067 -3.12265 D12 -0.05538 -0.00010 -0.00242 -0.00662 -0.00906 -0.06444 D13 -0.02975 0.00000 -0.00042 -0.00098 -0.00139 -0.03114 D14 3.12638 0.00002 -0.00037 -0.00010 -0.00047 3.12591 D15 3.07344 0.00000 0.00075 0.00387 0.00462 3.07806 D16 -0.05362 0.00003 0.00080 0.00474 0.00554 -0.04808 D17 0.01730 0.00003 0.00038 0.00027 0.00065 0.01795 D18 -3.05390 0.00008 0.00282 0.00566 0.00847 -3.04543 D19 -3.08739 0.00003 -0.00077 -0.00434 -0.00511 -3.09249 D20 0.12460 0.00008 0.00167 0.00105 0.00271 0.12731 D21 0.26848 -0.00014 -0.00475 -0.00291 -0.00766 0.26082 D22 -1.87369 0.00011 -0.00735 0.00083 -0.00654 -1.88023 D23 2.40926 -0.00014 -0.00290 -0.00342 -0.00632 2.40294 D24 -2.91103 -0.00015 -0.00358 0.00180 -0.00177 -2.91280 D25 1.22998 0.00010 -0.00618 0.00555 -0.00064 1.22934 D26 -0.77025 -0.00015 -0.00173 0.00130 -0.00042 -0.77068 D27 0.01550 -0.00003 0.00019 0.00023 0.00042 0.01592 D28 -3.12968 -0.00001 0.00036 -0.00037 -0.00001 -3.12969 D29 -3.14069 -0.00005 0.00014 -0.00064 -0.00050 -3.14119 D30 -0.00269 -0.00004 0.00031 -0.00124 -0.00092 -0.00361 D31 1.98409 0.00031 0.00654 0.01031 0.01687 2.00096 D32 -0.15208 0.00004 0.00548 0.00690 0.01237 -0.13971 D33 -2.18338 0.00016 0.00540 0.00662 0.01200 -2.17138 D34 -1.23036 0.00027 0.00399 0.00478 0.00878 -1.22158 D35 2.91665 0.00000 0.00293 0.00137 0.00428 2.92094 D36 0.88535 0.00012 0.00284 0.00109 0.00391 0.88926 D37 -1.27131 -0.00005 -0.00691 -0.00539 -0.01228 -1.28359 D38 0.88205 0.00005 -0.00786 -0.00586 -0.01371 0.86833 D39 2.90843 -0.00004 -0.00737 -0.00658 -0.01393 2.89449 D40 0.39669 -0.00007 -0.00176 -0.00509 -0.00686 0.38983 D41 2.38411 -0.00027 -0.00175 -0.00854 -0.01029 2.37382 D42 2.59756 0.00004 0.00002 -0.00572 -0.00571 2.59184 D43 -1.69821 -0.00016 0.00003 -0.00918 -0.00915 -1.70736 D44 -1.71840 -0.00007 0.00041 -0.00774 -0.00735 -1.72576 D45 0.26902 -0.00027 0.00042 -0.01119 -0.01079 0.25823 D46 0.57336 0.00019 0.00535 0.00674 0.01204 0.58540 D47 -1.29082 -0.00017 0.00732 0.00572 0.01303 -1.27779 Item Value Threshold Converged? Maximum Force 0.001967 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.029253 0.001800 NO RMS Displacement 0.005888 0.001200 NO Predicted change in Energy=-2.324853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191956 0.459188 -0.087195 2 6 0 -2.081217 1.281342 0.110516 3 6 0 -0.642016 -0.670149 0.167379 4 6 0 -1.753728 -1.484843 -0.064793 5 6 0 -3.026244 -0.923678 -0.182339 6 1 0 -4.181134 0.898013 -0.183345 7 1 0 -2.202270 2.361313 0.153141 8 1 0 -1.624617 -2.562031 -0.139285 9 1 0 -3.886276 -1.565581 -0.351725 10 6 0 -0.809102 0.724347 0.244349 11 6 0 0.441140 1.550904 0.368060 12 1 0 0.932505 1.438088 1.343902 13 1 0 0.253070 2.614189 0.201162 14 6 0 0.730022 -1.234453 0.379854 15 1 0 0.808220 -2.283857 0.079631 16 1 0 1.057883 -1.150085 1.423609 17 16 0 2.139283 -0.332287 -0.492566 18 8 0 1.365793 1.148515 -0.676022 19 8 0 3.189883 -0.262524 0.564712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395983 0.000000 3 C 2.800430 2.425459 0.000000 4 C 2.418318 2.791015 1.397689 0.000000 5 C 1.396006 2.416807 2.423041 1.395716 0.000000 6 H 1.086409 2.154750 3.886837 3.403581 2.156926 7 H 2.157619 1.087570 3.409452 3.878351 3.403329 8 H 3.403972 3.878453 2.153779 1.087451 2.156527 9 H 2.156791 3.402481 3.405362 2.153279 1.086455 10 C 2.420377 1.395146 1.406578 2.422480 2.795313 11 C 3.820797 2.549760 2.479229 3.771017 4.295259 12 H 4.474087 3.260112 2.882357 4.212338 4.855826 13 H 4.073743 2.689534 3.404291 4.571656 4.839161 14 C 4.297495 3.782173 1.498690 2.535630 3.810798 15 H 4.853198 4.589166 2.171390 2.687537 4.076988 16 H 4.788885 4.182105 2.167512 3.198837 4.394363 17 S 5.404893 4.558522 2.878420 4.082512 5.208518 18 O 4.647038 3.538102 2.837281 4.127903 4.881363 19 O 6.455518 5.511289 3.873949 5.131240 6.295669 6 7 8 9 10 6 H 0.000000 7 H 2.484024 0.000000 8 H 4.302281 4.965734 0.000000 9 H 2.486883 4.302471 2.480553 0.000000 10 C 3.403481 2.151487 3.407715 3.881762 0.000000 11 C 4.700610 2.773188 4.630441 5.381180 1.503863 12 H 5.364090 3.478084 4.973898 5.926029 2.179825 13 H 4.770249 2.468795 5.516780 5.908498 2.168312 14 C 5.383684 4.645349 2.752507 4.685623 2.494827 15 H 5.923437 5.535888 2.458455 4.768677 3.419379 16 H 5.850155 4.957077 3.410577 5.269645 2.896513 17 S 6.446466 5.149903 4.389022 6.152090 3.217528 18 O 5.574395 3.858687 4.795705 5.920786 2.399410 19 O 7.499222 6.010759 5.381706 7.253264 4.131395 11 12 13 14 15 11 C 0.000000 12 H 1.098378 0.000000 13 H 1.092612 1.775021 0.000000 14 C 2.800322 2.848308 3.882197 0.000000 15 H 3.863072 3.932772 4.930904 1.094302 0.000000 16 H 2.964776 2.592434 4.038795 1.097286 1.775963 17 S 2.677830 2.821906 3.566620 1.887070 2.430589 18 O 1.451553 2.086069 2.038579 2.682837 3.558521 19 O 3.298906 2.931718 4.127046 2.651364 3.161235 16 17 18 19 16 H 0.000000 17 S 2.347327 0.000000 18 O 3.128390 1.680689 0.000000 19 O 2.463918 1.492134 2.618732 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189970 0.462834 -0.079605 2 6 0 -2.078942 1.285074 0.116111 3 6 0 -0.640212 -0.666673 0.176044 4 6 0 -1.752226 -1.481519 -0.054147 5 6 0 -3.024648 -0.920251 -0.172225 6 1 0 -4.179076 0.901729 -0.176174 7 1 0 -2.199704 2.365154 0.156760 8 1 0 -1.623419 -2.558876 -0.126672 9 1 0 -3.884911 -1.562251 -0.340056 10 6 0 -0.806913 0.728007 0.250467 11 6 0 0.443588 1.554476 0.372118 12 1 0 0.935324 1.443365 1.347969 13 1 0 0.255720 2.617495 0.203305 14 6 0 0.731769 -1.230926 0.389015 15 1 0 0.809578 -2.280911 0.090729 16 1 0 1.060078 -1.144686 1.432477 17 16 0 2.140902 -0.330756 -0.485669 18 8 0 1.367712 1.149896 -0.671585 19 8 0 3.191951 -0.259278 0.571047 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4793117 0.6707375 0.5622801 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.2270911253 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000464 -0.000152 0.000239 Ang= 0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249779970 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0066 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 -0.000092919 -0.000024121 -0.000072250 2 6 0.000079111 -0.000023960 -0.000044030 3 6 0.000653860 0.000058540 0.000122306 4 6 -0.000191235 0.000152211 -0.000013572 5 6 -0.000008122 -0.000004598 0.000014971 6 1 -0.000005943 0.000004027 -0.000003079 7 1 -0.000015677 -0.000024942 0.000050094 8 1 -0.000012833 -0.000001627 0.000032044 9 1 -0.000012388 -0.000001869 -0.000013706 10 6 -0.000115038 -0.000010859 -0.000125380 11 6 -0.000620085 0.000127188 0.000745264 12 1 0.000107202 0.000011363 -0.000065301 13 1 -0.000004393 -0.000027490 0.000019057 14 6 -0.000307219 0.000134624 -0.000172660 15 1 0.000015932 -0.000096253 0.000053400 16 1 -0.000037687 -0.000267075 0.000115761 17 16 0.000652558 0.000298358 0.001084865 18 8 0.000669868 -0.000432132 -0.000718600 19 8 -0.000754992 0.000128617 -0.001009182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084865 RMS 0.000330497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001240487 RMS 0.000174622 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= -3.13D-05 DEPred=-2.32D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 5.09D-02 DXNew= 9.9349D-01 1.5276D-01 Trust test= 1.35D+00 RLast= 5.09D-02 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00648 0.00907 0.01426 0.01658 0.01876 Eigenvalues --- 0.02073 0.02096 0.02106 0.02117 0.02128 Eigenvalues --- 0.02133 0.04090 0.06243 0.06690 0.07435 Eigenvalues --- 0.07706 0.10139 0.11109 0.11481 0.11836 Eigenvalues --- 0.13705 0.15998 0.15999 0.16006 0.16084 Eigenvalues --- 0.18877 0.21308 0.22004 0.22409 0.23473 Eigenvalues --- 0.24149 0.25316 0.31220 0.32270 0.32357 Eigenvalues --- 0.32864 0.33040 0.33123 0.34886 0.34906 Eigenvalues --- 0.34997 0.35031 0.36422 0.39202 0.40534 Eigenvalues --- 0.41523 0.45023 0.45644 0.45875 0.46906 Eigenvalues --- 0.83413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.68351381D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65288 -0.72656 0.07367 Iteration 1 RMS(Cart)= 0.00352994 RMS(Int)= 0.00001331 Iteration 2 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63802 0.00003 0.00015 -0.00002 0.00012 2.63815 R2 2.63807 -0.00008 -0.00013 -0.00008 -0.00021 2.63786 R3 2.05302 0.00001 0.00002 0.00001 0.00003 2.05304 R4 2.05521 -0.00002 0.00000 -0.00004 -0.00004 2.05517 R5 2.63644 0.00002 -0.00035 0.00023 -0.00012 2.63632 R6 2.64125 0.00017 0.00036 0.00009 0.00045 2.64170 R7 2.65805 -0.00002 0.00063 -0.00022 0.00041 2.65846 R8 2.83211 -0.00017 -0.00133 0.00013 -0.00121 2.83091 R9 2.63752 0.00001 -0.00016 0.00017 0.00000 2.63752 R10 2.05499 0.00000 0.00006 -0.00001 0.00006 2.05504 R11 2.05310 0.00001 0.00007 -0.00002 0.00005 2.05315 R12 2.84189 -0.00007 -0.00018 -0.00044 -0.00062 2.84127 R13 2.07563 -0.00001 0.00007 -0.00020 -0.00013 2.07551 R14 2.06474 -0.00003 0.00012 -0.00024 -0.00012 2.06462 R15 2.74304 0.00075 0.00154 0.00147 0.00301 2.74605 R16 2.06793 0.00008 0.00019 0.00019 0.00038 2.06831 R17 2.07357 0.00008 0.00055 -0.00022 0.00033 2.07390 R18 3.56605 0.00018 0.00191 0.00077 0.00268 3.56872 R19 3.17604 -0.00033 -0.00057 -0.00102 -0.00159 3.17445 R20 2.81973 -0.00124 -0.00132 -0.00069 -0.00201 2.81771 A1 2.09278 -0.00008 -0.00013 -0.00037 -0.00050 2.09228 A2 2.09336 0.00004 -0.00001 0.00016 0.00015 2.09351 A3 2.09690 0.00004 0.00013 0.00023 0.00036 2.09726 A4 2.09649 -0.00005 -0.00020 -0.00012 -0.00032 2.09617 A5 2.09897 0.00008 0.00015 0.00028 0.00043 2.09941 A6 2.08769 -0.00003 0.00006 -0.00017 -0.00011 2.08758 A7 2.08574 -0.00023 -0.00082 -0.00056 -0.00138 2.08436 A8 2.13205 0.00005 -0.00024 0.00002 -0.00023 2.13182 A9 2.06495 0.00018 0.00115 0.00053 0.00169 2.06664 A10 2.09997 0.00016 0.00056 0.00045 0.00102 2.10098 A11 2.08786 -0.00007 -0.00003 -0.00035 -0.00038 2.08748 A12 2.09526 -0.00009 -0.00054 -0.00010 -0.00064 2.09461 A13 2.09528 -0.00001 -0.00008 0.00002 -0.00006 2.09522 A14 2.09662 0.00000 0.00013 -0.00002 0.00011 2.09672 A15 2.09128 0.00001 -0.00005 0.00000 -0.00005 2.09123 A16 2.09309 0.00008 0.00029 0.00023 0.00051 2.09361 A17 2.14898 -0.00006 -0.00035 0.00004 -0.00032 2.14866 A18 2.03829 -0.00002 -0.00021 -0.00024 -0.00043 2.03786 A19 1.96985 0.00019 0.00160 0.00062 0.00221 1.97205 A20 1.95973 -0.00002 0.00131 -0.00041 0.00089 1.96062 A21 1.89447 -0.00018 -0.00201 -0.00030 -0.00228 1.89219 A22 1.88880 -0.00003 0.00008 0.00033 0.00041 1.88920 A23 1.90244 -0.00001 -0.00170 0.00016 -0.00154 1.90090 A24 1.84372 0.00004 0.00056 -0.00046 0.00009 1.84381 A25 1.96883 0.00011 0.00017 -0.00036 -0.00019 1.96864 A26 1.96000 -0.00003 0.00057 0.00068 0.00127 1.96127 A27 2.02432 -0.00021 -0.00135 -0.00012 -0.00147 2.02284 A28 1.88951 -0.00014 -0.00217 0.00019 -0.00197 1.88754 A29 1.85278 0.00004 0.00054 0.00005 0.00058 1.85336 A30 1.75165 0.00022 0.00229 -0.00045 0.00186 1.75350 A31 1.69914 0.00016 0.00036 0.00073 0.00111 1.70025 A32 1.79321 0.00034 0.00089 0.00228 0.00318 1.79639 A33 1.93927 -0.00009 -0.00245 0.00134 -0.00111 1.93815 A34 2.04755 -0.00014 -0.00162 -0.00220 -0.00380 2.04375 D1 3.10722 0.00003 0.00007 0.00127 0.00134 3.10856 D2 -0.02585 0.00003 -0.00128 0.00225 0.00098 -0.02487 D3 -0.01647 0.00001 0.00092 -0.00026 0.00067 -0.01580 D4 3.13364 0.00001 -0.00042 0.00073 0.00031 3.13396 D5 0.01268 -0.00001 0.00082 -0.00140 -0.00059 0.01209 D6 -3.12488 -0.00001 0.00120 -0.00133 -0.00013 -3.12502 D7 3.13634 0.00001 -0.00005 0.00012 0.00008 3.13642 D8 -0.00123 0.00001 0.00034 0.00020 0.00053 -0.00069 D9 0.01047 -0.00002 0.00076 -0.00139 -0.00063 0.00984 D10 3.06868 -0.00003 -0.00314 -0.00088 -0.00401 3.06466 D11 -3.12265 -0.00002 -0.00057 -0.00041 -0.00099 -3.12363 D12 -0.06444 -0.00003 -0.00447 0.00010 -0.00437 -0.06880 D13 -0.03114 0.00002 -0.00066 0.00116 0.00050 -0.03064 D14 3.12591 0.00002 -0.00009 0.00066 0.00057 3.12648 D15 3.07806 0.00001 0.00257 0.00079 0.00335 3.08141 D16 -0.04808 0.00001 0.00314 0.00029 0.00343 -0.04466 D17 0.01795 0.00000 0.00020 -0.00032 -0.00012 0.01783 D18 -3.04543 0.00000 0.00385 -0.00081 0.00305 -3.04238 D19 -3.09249 0.00001 -0.00288 0.00005 -0.00283 -3.09532 D20 0.12731 0.00002 0.00078 -0.00044 0.00034 0.12765 D21 0.26082 -0.00003 -0.00218 0.00317 0.00098 0.26180 D22 -1.88023 0.00008 0.00010 0.00266 0.00276 -1.87746 D23 2.40294 -0.00004 -0.00240 0.00284 0.00042 2.40337 D24 -2.91280 -0.00005 0.00097 0.00278 0.00375 -2.90905 D25 1.22934 0.00006 0.00325 0.00228 0.00553 1.23487 D26 -0.77068 -0.00006 0.00075 0.00245 0.00319 -0.76748 D27 0.01592 -0.00001 0.00016 -0.00030 -0.00014 0.01578 D28 -3.12969 -0.00001 -0.00022 -0.00037 -0.00059 -3.13028 D29 -3.14119 -0.00002 -0.00041 0.00020 -0.00021 -3.14140 D30 -0.00361 -0.00001 -0.00079 0.00013 -0.00066 -0.00428 D31 2.00096 0.00008 0.00713 0.00023 0.00736 2.00832 D32 -0.13971 -0.00001 0.00482 -0.00036 0.00446 -0.13525 D33 -2.17138 0.00006 0.00463 0.00063 0.00525 -2.16613 D34 -1.22158 0.00008 0.00337 0.00075 0.00412 -1.21746 D35 2.92094 -0.00001 0.00106 0.00016 0.00122 2.92216 D36 0.88926 0.00006 0.00087 0.00114 0.00201 0.89127 D37 -1.28359 -0.00010 -0.00391 -0.00306 -0.00697 -1.29056 D38 0.86833 0.00001 -0.00429 -0.00239 -0.00666 0.86167 D39 2.89449 -0.00001 -0.00472 -0.00216 -0.00688 2.88761 D40 0.38983 -0.00012 -0.00343 -0.00412 -0.00755 0.38227 D41 2.37382 -0.00008 -0.00568 -0.00194 -0.00762 2.36619 D42 2.59184 -0.00008 -0.00374 -0.00464 -0.00838 2.58346 D43 -1.70736 -0.00004 -0.00599 -0.00246 -0.00845 -1.71581 D44 -1.72576 -0.00013 -0.00505 -0.00459 -0.00962 -1.73538 D45 0.25823 -0.00009 -0.00730 -0.00240 -0.00969 0.24854 D46 0.58540 0.00011 0.00468 0.00371 0.00841 0.59381 D47 -1.27779 -0.00032 0.00415 0.00054 0.00471 -1.27308 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.020890 0.001800 NO RMS Displacement 0.003532 0.001200 NO Predicted change in Energy=-8.284725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191728 0.459786 -0.088723 2 6 0 -2.080773 1.281197 0.111307 3 6 0 -0.641445 -0.670743 0.170532 4 6 0 -1.753935 -1.484360 -0.063121 5 6 0 -3.026160 -0.923042 -0.183067 6 1 0 -4.180517 0.899140 -0.186608 7 1 0 -2.201632 2.361143 0.154591 8 1 0 -1.625575 -2.561717 -0.136891 9 1 0 -3.885929 -1.564897 -0.354117 10 6 0 -0.809045 0.723937 0.247035 11 6 0 0.441117 1.550391 0.368193 12 1 0 0.938061 1.436474 1.341001 13 1 0 0.253490 2.613867 0.202423 14 6 0 0.729618 -1.236452 0.381043 15 1 0 0.806884 -2.285125 0.077308 16 1 0 1.058108 -1.157918 1.425240 17 16 0 2.138611 -0.330511 -0.490962 18 8 0 1.361741 1.146712 -0.681155 19 8 0 3.188350 -0.251469 0.565016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396047 0.000000 3 C 2.801652 2.425953 0.000000 4 C 2.418183 2.790261 1.397928 0.000000 5 C 1.395896 2.416419 2.423954 1.395715 0.000000 6 H 1.086424 2.154912 3.888074 3.403619 2.157058 7 H 2.157464 1.087549 3.409805 3.877593 3.402900 8 H 3.403621 3.877731 2.153788 1.087482 2.156160 9 H 2.156778 3.402273 3.406090 2.153268 1.086480 10 C 2.420679 1.395082 1.406795 2.421898 2.795196 11 C 3.820439 2.549193 2.478799 3.770146 4.294621 12 H 4.478078 3.263375 2.881874 4.213036 4.858512 13 H 4.073617 2.689442 3.404495 4.571186 4.838846 14 C 4.298239 3.782806 1.498050 2.535109 3.810816 15 H 4.852937 4.588941 2.170847 2.686771 4.076186 16 H 4.792719 4.186679 2.167974 3.198339 4.395801 17 S 5.403598 4.556702 2.877853 4.082441 5.207758 18 O 4.642943 3.535108 2.835713 4.124554 4.877053 19 O 6.452802 5.506231 3.872820 5.132325 6.295298 6 7 8 9 10 6 H 0.000000 7 H 2.483920 0.000000 8 H 4.302061 4.965013 0.000000 9 H 2.487231 4.302259 2.479927 0.000000 10 C 3.403758 2.151346 3.407292 3.881669 0.000000 11 C 4.700153 2.772556 4.629877 5.380528 1.503533 12 H 5.368627 3.481415 4.974125 5.928957 2.181020 13 H 4.769912 2.468559 5.516583 5.908181 2.168596 14 C 5.384460 4.646095 2.751639 4.685255 2.495710 15 H 5.923121 5.535788 2.457487 4.767321 3.419720 16 H 5.854292 4.962282 3.407794 5.270223 2.901001 17 S 6.444847 5.147761 4.390072 6.151220 3.216392 18 O 5.569784 3.856286 4.792987 5.915895 2.398455 19 O 7.495935 6.003840 5.385517 7.253642 4.126948 11 12 13 14 15 11 C 0.000000 12 H 1.098310 0.000000 13 H 1.092550 1.775177 0.000000 14 C 2.801766 2.847718 3.883756 0.000000 15 H 3.863882 3.932483 4.931736 1.094504 0.000000 16 H 2.972030 2.598533 4.045869 1.097461 1.775002 17 S 2.675337 2.814186 3.564243 1.888486 2.432476 18 O 1.453147 2.086284 2.039969 2.684644 3.558179 19 O 3.291311 2.918065 4.117649 2.655071 3.169384 16 17 18 19 16 H 0.000000 17 S 2.350302 0.000000 18 O 3.136943 1.679848 0.000000 19 O 2.469730 1.491071 2.616172 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188800 0.465546 -0.080805 2 6 0 -2.076760 1.285890 0.117569 3 6 0 -0.639732 -0.667690 0.178585 4 6 0 -1.753316 -1.480282 -0.053422 5 6 0 -3.024933 -0.917601 -0.173432 6 1 0 -4.177115 0.905953 -0.178744 7 1 0 -2.196306 2.366034 0.159508 8 1 0 -1.626281 -2.557886 -0.125854 9 1 0 -3.885558 -1.558650 -0.343193 10 6 0 -0.805627 0.727287 0.253356 11 6 0 0.445585 1.552404 0.372780 12 1 0 0.942905 1.439162 1.345474 13 1 0 0.259141 2.615887 0.205721 14 6 0 0.730765 -1.234762 0.389114 15 1 0 0.806618 -2.283922 0.086706 16 1 0 1.059899 -1.155259 1.433034 17 16 0 2.140379 -0.331644 -0.484813 18 8 0 1.365174 1.146258 -0.676524 19 8 0 3.190768 -0.252479 0.570510 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4799204 0.6710530 0.5626765 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3242250191 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000122 -0.000074 0.000181 Ang= 0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=151355864. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -858.249789397 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0066 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 0.000007780 0.000038341 0.000039760 2 6 -0.000069952 -0.000010895 -0.000003286 3 6 -0.000098164 0.000180340 -0.000024557 4 6 -0.000060424 0.000007140 0.000038359 5 6 0.000022848 -0.000030561 -0.000003937 6 1 0.000011180 -0.000002787 -0.000007029 7 1 0.000018395 -0.000005173 -0.000004558 8 1 0.000002601 0.000003781 -0.000001415 9 1 0.000007798 -0.000001791 0.000002423 10 6 0.000066444 -0.000098205 -0.000072144 11 6 -0.000204648 0.000150291 0.000268804 12 1 -0.000004968 -0.000004467 -0.000045309 13 1 -0.000031827 -0.000031396 0.000013057 14 6 0.000180990 0.000066433 0.000129380 15 1 0.000023643 0.000057632 -0.000082913 16 1 -0.000058896 -0.000046346 0.000015416 17 16 0.000224100 -0.000031133 -0.000102974 18 8 0.000213786 -0.000278666 -0.000088089 19 8 -0.000250686 0.000037462 -0.000070987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278666 RMS 0.000098335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293860 RMS 0.000056698 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 2 3 4 5 6 DE= -9.43D-06 DEPred=-8.28D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 9.9349D-01 9.6365D-02 Trust test= 1.14D+00 RLast= 3.21D-02 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00521 0.00936 0.01392 0.01658 0.01880 Eigenvalues --- 0.02074 0.02100 0.02114 0.02118 0.02128 Eigenvalues --- 0.02135 0.04044 0.06355 0.06608 0.07495 Eigenvalues --- 0.07703 0.10215 0.11295 0.11651 0.11952 Eigenvalues --- 0.14599 0.15998 0.16001 0.16009 0.16127 Eigenvalues --- 0.18639 0.21657 0.22017 0.22455 0.23432 Eigenvalues --- 0.24099 0.25081 0.31346 0.31805 0.32376 Eigenvalues --- 0.32849 0.33034 0.33203 0.34882 0.34905 Eigenvalues --- 0.34994 0.35037 0.35783 0.38408 0.40673 Eigenvalues --- 0.41541 0.44731 0.45526 0.45964 0.46824 Eigenvalues --- 0.80750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-7.23149040D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.86498 0.36377 -0.27564 0.04690 Iteration 1 RMS(Cart)= 0.00141252 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63815 -0.00004 0.00000 -0.00006 -0.00006 2.63809 R2 2.63786 0.00001 0.00002 -0.00001 0.00001 2.63787 R3 2.05304 -0.00001 -0.00001 -0.00001 -0.00002 2.05302 R4 2.05517 -0.00001 0.00000 -0.00002 -0.00002 2.05515 R5 2.63632 0.00003 -0.00009 0.00014 0.00005 2.63637 R6 2.64170 0.00002 0.00010 0.00002 0.00012 2.64182 R7 2.65846 -0.00014 0.00005 -0.00026 -0.00021 2.65825 R8 2.83091 0.00013 -0.00016 0.00035 0.00019 2.83109 R9 2.63752 -0.00003 -0.00012 0.00005 -0.00007 2.63745 R10 2.05504 0.00000 0.00002 -0.00002 0.00000 2.05505 R11 2.05315 -0.00001 0.00001 -0.00001 0.00000 2.05315 R12 2.84127 -0.00006 0.00006 -0.00033 -0.00027 2.84100 R13 2.07551 -0.00004 0.00004 -0.00015 -0.00011 2.07539 R14 2.06462 -0.00003 0.00003 -0.00009 -0.00006 2.06456 R15 2.74605 0.00029 0.00005 0.00091 0.00097 2.74702 R16 2.06831 -0.00003 0.00004 -0.00004 0.00000 2.06831 R17 2.07390 -0.00001 0.00015 -0.00010 0.00005 2.07395 R18 3.56872 -0.00002 -0.00015 0.00028 0.00013 3.56885 R19 3.17445 -0.00011 0.00005 -0.00053 -0.00048 3.17397 R20 2.81771 -0.00022 -0.00034 -0.00020 -0.00054 2.81718 A1 2.09228 -0.00002 0.00000 -0.00013 -0.00013 2.09215 A2 2.09351 0.00001 -0.00002 0.00006 0.00004 2.09356 A3 2.09726 0.00001 0.00001 0.00007 0.00008 2.09734 A4 2.09617 0.00002 -0.00001 0.00005 0.00004 2.09621 A5 2.09941 0.00000 0.00001 0.00007 0.00008 2.09949 A6 2.08758 -0.00002 0.00000 -0.00012 -0.00012 2.08746 A7 2.08436 0.00000 -0.00013 -0.00012 -0.00025 2.08411 A8 2.13182 0.00000 -0.00013 -0.00010 -0.00024 2.13158 A9 2.06664 0.00000 0.00028 0.00020 0.00048 2.06712 A10 2.10098 0.00001 0.00009 0.00011 0.00020 2.10119 A11 2.08748 -0.00001 0.00002 -0.00011 -0.00010 2.08739 A12 2.09461 0.00000 -0.00012 0.00001 -0.00011 2.09451 A13 2.09522 -0.00001 -0.00004 0.00001 -0.00003 2.09519 A14 2.09672 0.00001 0.00006 0.00001 0.00006 2.09679 A15 2.09123 0.00000 -0.00002 -0.00001 -0.00003 2.09120 A16 2.09361 0.00002 0.00005 0.00008 0.00013 2.09373 A17 2.14866 0.00001 -0.00021 0.00008 -0.00013 2.14853 A18 2.03786 -0.00003 0.00012 -0.00011 0.00002 2.03788 A19 1.97205 0.00001 0.00023 0.00011 0.00034 1.97240 A20 1.96062 -0.00004 0.00018 -0.00025 -0.00008 1.96055 A21 1.89219 0.00001 -0.00010 -0.00023 -0.00030 1.89189 A22 1.88920 0.00001 -0.00006 0.00023 0.00017 1.88937 A23 1.90090 -0.00005 -0.00039 0.00000 -0.00039 1.90051 A24 1.84381 0.00006 0.00009 0.00015 0.00023 1.84405 A25 1.96864 0.00001 -0.00010 -0.00031 -0.00041 1.96823 A26 1.96127 -0.00006 -0.00004 0.00009 0.00006 1.96133 A27 2.02284 0.00007 -0.00013 0.00050 0.00037 2.02322 A28 1.88754 0.00002 -0.00069 0.00048 -0.00021 1.88733 A29 1.85336 -0.00011 -0.00009 -0.00063 -0.00073 1.85263 A30 1.75350 0.00007 0.00110 -0.00010 0.00099 1.75450 A31 1.70025 -0.00009 0.00007 -0.00033 -0.00024 1.70001 A32 1.79639 -0.00013 0.00017 -0.00060 -0.00042 1.79597 A33 1.93815 -0.00004 -0.00081 -0.00023 -0.00104 1.93712 A34 2.04375 0.00007 0.00043 -0.00050 -0.00005 2.04370 D1 3.10856 0.00001 -0.00008 0.00023 0.00015 3.10871 D2 -0.02487 -0.00001 -0.00056 0.00047 -0.00009 -0.02496 D3 -0.01580 0.00001 0.00034 -0.00003 0.00031 -0.01549 D4 3.13396 0.00000 -0.00014 0.00020 0.00007 3.13402 D5 0.01209 0.00000 0.00035 -0.00034 0.00002 0.01211 D6 -3.12502 0.00000 0.00045 -0.00043 0.00002 -3.12500 D7 3.13642 -0.00001 -0.00007 -0.00007 -0.00014 3.13627 D8 -0.00069 0.00000 0.00003 -0.00017 -0.00014 -0.00084 D9 0.00984 0.00002 0.00037 -0.00017 0.00020 0.01004 D10 3.06466 0.00004 -0.00009 0.00047 0.00038 3.06505 D11 -3.12363 0.00001 -0.00011 0.00007 -0.00004 -3.12367 D12 -0.06880 0.00003 -0.00057 0.00070 0.00014 -0.06866 D13 -0.03064 0.00001 -0.00023 0.00039 0.00016 -0.03048 D14 3.12648 0.00001 -0.00005 0.00029 0.00025 3.12673 D15 3.08141 0.00001 0.00032 -0.00041 -0.00010 3.08132 D16 -0.04466 0.00000 0.00050 -0.00051 -0.00001 -0.04466 D17 0.01783 -0.00002 0.00002 -0.00026 -0.00024 0.01759 D18 -3.04238 -0.00004 0.00046 -0.00086 -0.00040 -3.04278 D19 -3.09532 -0.00002 -0.00049 0.00052 0.00002 -3.09530 D20 0.12765 -0.00004 -0.00006 -0.00009 -0.00014 0.12751 D21 0.26180 0.00003 -0.00009 0.00287 0.00278 0.26458 D22 -1.87746 0.00004 0.00091 0.00241 0.00332 -1.87414 D23 2.40337 -0.00005 -0.00040 0.00214 0.00173 2.40510 D24 -2.90905 0.00002 0.00044 0.00207 0.00252 -2.90653 D25 1.23487 0.00003 0.00144 0.00161 0.00306 1.23793 D26 -0.76748 -0.00006 0.00013 0.00135 0.00147 -0.76601 D27 0.01578 0.00000 0.00004 -0.00009 -0.00005 0.01573 D28 -3.13028 0.00000 -0.00006 0.00001 -0.00005 -3.13033 D29 -3.14140 0.00001 -0.00014 0.00000 -0.00014 -3.14154 D30 -0.00428 0.00000 -0.00024 0.00010 -0.00014 -0.00442 D31 2.00832 -0.00002 0.00039 -0.00069 -0.00030 2.00802 D32 -0.13525 -0.00001 0.00015 -0.00088 -0.00073 -0.13597 D33 -2.16613 -0.00007 -0.00001 -0.00078 -0.00078 -2.16691 D34 -1.21746 0.00000 -0.00005 -0.00006 -0.00012 -1.21758 D35 2.92216 0.00001 -0.00029 -0.00026 -0.00054 2.92161 D36 0.89127 -0.00004 -0.00045 -0.00015 -0.00060 0.89068 D37 -1.29056 0.00000 0.00075 -0.00179 -0.00105 -1.29161 D38 0.86167 -0.00001 0.00073 -0.00180 -0.00106 0.86061 D39 2.88761 0.00001 0.00053 -0.00146 -0.00093 2.88668 D40 0.38227 0.00003 0.00012 -0.00254 -0.00242 0.37985 D41 2.36619 -0.00006 -0.00066 -0.00303 -0.00369 2.36251 D42 2.58346 0.00001 -0.00018 -0.00311 -0.00329 2.58017 D43 -1.71581 -0.00009 -0.00096 -0.00360 -0.00456 -1.72037 D44 -1.73538 0.00003 -0.00054 -0.00283 -0.00336 -1.73874 D45 0.24854 -0.00007 -0.00132 -0.00332 -0.00463 0.24391 D46 0.59381 -0.00006 -0.00041 0.00247 0.00208 0.59590 D47 -1.27308 0.00013 -0.00042 0.00333 0.00291 -1.27017 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006812 0.001800 NO RMS Displacement 0.001412 0.001200 NO Predicted change in Energy=-1.278810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191737 0.459919 -0.088255 2 6 0 -2.080642 1.281227 0.111190 3 6 0 -0.641145 -0.670613 0.170178 4 6 0 -1.753909 -1.484141 -0.062866 5 6 0 -3.026174 -0.922925 -0.182426 6 1 0 -4.180511 0.899323 -0.185960 7 1 0 -2.201350 2.361179 0.154500 8 1 0 -1.625653 -2.561530 -0.136383 9 1 0 -3.885949 -1.564883 -0.353041 10 6 0 -0.808863 0.723944 0.246614 11 6 0 0.441092 1.550478 0.367596 12 1 0 0.938318 1.437013 1.340245 13 1 0 0.253340 2.613808 0.201237 14 6 0 0.729857 -1.236868 0.380320 15 1 0 0.806878 -2.284832 0.074086 16 1 0 1.057485 -1.161282 1.425035 17 16 0 2.139756 -0.330400 -0.489820 18 8 0 1.362030 1.145850 -0.681824 19 8 0 3.186416 -0.248854 0.568621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396015 0.000000 3 C 2.801859 2.425966 0.000000 4 C 2.418133 2.790038 1.397992 0.000000 5 C 1.395900 2.416304 2.424119 1.395678 0.000000 6 H 1.086414 2.154901 3.888270 3.403594 2.157103 7 H 2.157449 1.087539 3.409728 3.877362 3.402821 8 H 3.403541 3.877511 2.153789 1.087484 2.156062 9 H 2.156818 3.402204 3.406205 2.153211 1.086478 10 C 2.420731 1.395108 1.406684 2.421678 2.795124 11 C 3.820284 2.548996 2.478599 3.769912 4.294435 12 H 4.478022 3.263275 2.881986 4.213068 4.858501 13 H 4.073279 2.689118 3.404187 4.570775 4.838480 14 C 4.298552 3.783139 1.498149 2.535084 3.810907 15 H 4.852725 4.588673 2.170647 2.686539 4.075889 16 H 4.793144 4.188063 2.168124 3.197189 4.395112 17 S 5.404690 4.557446 2.878324 4.083385 5.208877 18 O 4.643234 3.535420 2.835164 4.124201 4.877044 19 O 6.450945 5.503844 3.871287 5.131425 6.294022 6 7 8 9 10 6 H 0.000000 7 H 2.483951 0.000000 8 H 4.302007 4.964787 0.000000 9 H 2.487367 4.302259 2.479755 0.000000 10 C 3.403805 2.151289 3.407077 3.881594 0.000000 11 C 4.699962 2.772210 4.629691 5.380342 1.503391 12 H 5.368503 3.481033 4.974206 5.928925 2.181087 13 H 4.769530 2.468099 5.516225 5.907826 2.168392 14 C 5.384766 4.646387 2.751389 4.685198 2.496061 15 H 5.922881 5.535460 2.457248 4.766906 3.419519 16 H 5.854741 4.964070 3.405576 5.268965 2.902758 17 S 6.445954 5.148295 4.391032 6.152380 3.216881 18 O 5.570137 3.856701 4.792539 5.915865 2.398495 19 O 7.493952 6.000983 5.385305 7.252568 4.124595 11 12 13 14 15 11 C 0.000000 12 H 1.098251 0.000000 13 H 1.092519 1.775213 0.000000 14 C 2.802293 2.848605 3.884179 0.000000 15 H 3.863877 3.933517 4.931455 1.094504 0.000000 16 H 2.975190 2.602407 4.049152 1.097488 1.774889 17 S 2.675504 2.813598 3.564335 1.888556 2.431945 18 O 1.453662 2.086401 2.040562 2.684239 3.556567 19 O 3.288588 2.914017 4.114942 2.654489 3.170484 16 17 18 19 16 H 0.000000 17 S 2.351243 0.000000 18 O 3.139181 1.679594 0.000000 19 O 2.469477 1.490787 2.614803 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.188856 0.466064 -0.080027 2 6 0 -2.076497 1.286080 0.117681 3 6 0 -0.639624 -0.667656 0.177867 4 6 0 -1.753666 -1.479929 -0.053449 5 6 0 -3.025249 -0.917111 -0.172736 6 1 0 -4.177099 0.906707 -0.177525 7 1 0 -2.195699 2.366245 0.159843 8 1 0 -1.626935 -2.557575 -0.125826 9 1 0 -3.886023 -1.558089 -0.342000 10 6 0 -0.805383 0.727214 0.252828 11 6 0 0.445786 1.552178 0.371967 12 1 0 0.943557 1.439144 1.344388 13 1 0 0.259367 2.615573 0.204528 14 6 0 0.730754 -1.235544 0.387671 15 1 0 0.806123 -2.283961 0.082580 16 1 0 1.059236 -1.159212 1.432062 17 16 0 2.141262 -0.331998 -0.484517 18 8 0 1.365416 1.145093 -0.677650 19 8 0 3.188795 -0.250674 0.573078 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4801437 0.6710709 0.5627299 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3459115099 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 0.000038 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355864. 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(RB3LYP) = -858.249790656 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0066 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 0.000025338 0.000036759 0.000022179 2 6 -0.000067897 -0.000003781 0.000016527 3 6 -0.000159922 0.000092119 -0.000029573 4 6 -0.000013647 -0.000026983 0.000037224 5 6 0.000017262 -0.000025564 -0.000000636 6 1 0.000004540 -0.000001971 -0.000001996 7 1 0.000013354 0.000002269 -0.000010238 8 1 0.000003752 0.000002373 -0.000010023 9 1 0.000004459 -0.000000302 0.000004085 10 6 0.000073611 -0.000066219 -0.000050817 11 6 -0.000029376 0.000046594 0.000100633 12 1 -0.000006721 -0.000014278 -0.000024344 13 1 0.000010694 -0.000020234 -0.000015330 14 6 0.000135934 -0.000070392 0.000023350 15 1 -0.000023850 0.000016486 -0.000048602 16 1 -0.000012673 0.000028816 -0.000043540 17 16 -0.000127461 0.000126469 0.000078760 18 8 0.000057785 -0.000095635 -0.000097803 19 8 0.000094819 -0.000026527 0.000050143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159922 RMS 0.000055561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100862 RMS 0.000026366 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.26D-06 DEPred=-1.28D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-02 DXNew= 9.9349D-01 3.6484D-02 Trust test= 9.85D-01 RLast= 1.22D-02 DXMaxT set to 5.91D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00386 0.00849 0.01375 0.01654 0.01897 Eigenvalues --- 0.02077 0.02100 0.02117 0.02121 0.02132 Eigenvalues --- 0.02137 0.04123 0.06419 0.06819 0.07623 Eigenvalues --- 0.08399 0.10265 0.11259 0.11653 0.13279 Eigenvalues --- 0.15894 0.15998 0.15999 0.16026 0.16622 Eigenvalues --- 0.18750 0.21977 0.22065 0.22558 0.23719 Eigenvalues --- 0.24913 0.25706 0.31340 0.32283 0.32575 Eigenvalues --- 0.32836 0.33058 0.33633 0.34369 0.34892 Eigenvalues --- 0.34917 0.35002 0.35063 0.38131 0.40315 Eigenvalues --- 0.41600 0.44397 0.45422 0.45950 0.46938 Eigenvalues --- 0.85518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.65912852D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31595 -0.13491 -0.34616 0.18119 -0.01608 Iteration 1 RMS(Cart)= 0.00165490 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000205 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63809 -0.00003 -0.00004 -0.00005 -0.00009 2.63800 R2 2.63787 0.00003 0.00000 0.00005 0.00005 2.63792 R3 2.05302 0.00000 -0.00001 -0.00001 -0.00002 2.05301 R4 2.05515 0.00000 -0.00001 0.00001 -0.00001 2.05515 R5 2.63637 0.00003 0.00008 0.00000 0.00008 2.63645 R6 2.64182 -0.00001 0.00003 0.00003 0.00007 2.64189 R7 2.65825 -0.00006 -0.00017 0.00004 -0.00013 2.65812 R8 2.83109 0.00008 0.00019 0.00019 0.00038 2.83147 R9 2.63745 -0.00002 0.00001 -0.00010 -0.00009 2.63736 R10 2.05505 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05315 0.00000 -0.00001 0.00000 -0.00001 2.05314 R12 2.84100 0.00002 -0.00015 0.00008 -0.00007 2.84093 R13 2.07539 -0.00002 -0.00008 -0.00004 -0.00011 2.07528 R14 2.06456 -0.00002 -0.00007 0.00001 -0.00007 2.06449 R15 2.74702 0.00005 0.00045 0.00010 0.00055 2.74757 R16 2.06831 0.00000 0.00002 -0.00002 0.00000 2.06831 R17 2.07395 -0.00004 -0.00006 -0.00004 -0.00010 2.07385 R18 3.56885 -0.00004 -0.00001 0.00000 -0.00001 3.56884 R19 3.17397 -0.00008 -0.00029 -0.00027 -0.00056 3.17341 R20 2.81718 0.00010 -0.00022 0.00010 -0.00012 2.81706 A1 2.09215 0.00001 -0.00010 0.00008 -0.00002 2.09213 A2 2.09356 0.00000 0.00004 -0.00003 0.00001 2.09356 A3 2.09734 0.00000 0.00006 -0.00005 0.00001 2.09735 A4 2.09621 0.00002 0.00001 0.00008 0.00009 2.09629 A5 2.09949 -0.00001 0.00007 -0.00002 0.00004 2.09953 A6 2.08746 -0.00001 -0.00008 -0.00005 -0.00013 2.08733 A7 2.08411 0.00005 -0.00012 0.00012 -0.00001 2.08410 A8 2.13158 0.00000 -0.00007 -0.00027 -0.00034 2.13125 A9 2.06712 -0.00005 0.00018 0.00015 0.00033 2.06745 A10 2.10119 -0.00002 0.00011 -0.00007 0.00004 2.10123 A11 2.08739 0.00001 -0.00009 0.00007 -0.00002 2.08737 A12 2.09451 0.00001 -0.00002 0.00000 -0.00002 2.09449 A13 2.09519 0.00000 0.00000 -0.00002 -0.00003 2.09517 A14 2.09679 0.00001 0.00001 0.00004 0.00005 2.09684 A15 2.09120 0.00000 -0.00001 -0.00002 -0.00002 2.09117 A16 2.09373 -0.00002 0.00006 -0.00010 -0.00003 2.09370 A17 2.14853 0.00000 -0.00003 -0.00018 -0.00021 2.14832 A18 2.03788 0.00002 0.00000 0.00030 0.00030 2.03818 A19 1.97240 0.00000 0.00010 0.00004 0.00014 1.97254 A20 1.96055 0.00000 -0.00021 0.00033 0.00011 1.96066 A21 1.89189 0.00003 0.00004 -0.00013 -0.00010 1.89179 A22 1.88937 0.00001 0.00010 0.00014 0.00025 1.88962 A23 1.90051 -0.00002 0.00003 -0.00045 -0.00043 1.90008 A24 1.84405 -0.00001 -0.00006 0.00005 -0.00001 1.84404 A25 1.96823 -0.00002 -0.00023 -0.00015 -0.00038 1.96785 A26 1.96133 -0.00002 0.00010 -0.00027 -0.00018 1.96115 A27 2.02322 0.00004 0.00021 0.00028 0.00049 2.02370 A28 1.88733 0.00003 0.00010 0.00015 0.00026 1.88759 A29 1.85263 0.00001 -0.00028 0.00010 -0.00018 1.85245 A30 1.75450 -0.00004 0.00014 -0.00008 0.00005 1.75455 A31 1.70001 0.00002 0.00005 0.00017 0.00021 1.70022 A32 1.79597 0.00002 0.00025 0.00004 0.00029 1.79625 A33 1.93712 0.00005 0.00008 0.00010 0.00018 1.93729 A34 2.04370 -0.00004 -0.00023 -0.00033 -0.00057 2.04313 D1 3.10871 0.00000 0.00028 -0.00036 -0.00007 3.10864 D2 -0.02496 0.00000 0.00047 -0.00070 -0.00023 -0.02519 D3 -0.01549 0.00000 0.00000 0.00016 0.00016 -0.01533 D4 3.13402 0.00000 0.00019 -0.00019 0.00000 3.13403 D5 0.01211 0.00000 -0.00031 0.00041 0.00010 0.01221 D6 -3.12500 0.00000 -0.00032 0.00037 0.00005 -3.12495 D7 3.13627 0.00000 -0.00003 -0.00011 -0.00013 3.13614 D8 -0.00084 0.00000 -0.00004 -0.00015 -0.00019 -0.00102 D9 0.01004 0.00000 -0.00024 0.00046 0.00022 0.01026 D10 3.06505 0.00001 0.00025 0.00080 0.00104 3.06609 D11 -3.12367 0.00000 -0.00005 0.00012 0.00007 -3.12361 D12 -0.06866 0.00001 0.00044 0.00045 0.00089 -0.06778 D13 -0.03048 0.00000 0.00032 -0.00036 -0.00004 -0.03052 D14 3.12673 0.00000 0.00021 -0.00021 0.00000 3.12673 D15 3.08132 -0.00001 -0.00009 -0.00057 -0.00065 3.08066 D16 -0.04466 -0.00001 -0.00019 -0.00042 -0.00061 -0.04527 D17 0.01759 0.00000 -0.00015 0.00007 -0.00009 0.01751 D18 -3.04278 -0.00001 -0.00061 -0.00023 -0.00083 -3.04361 D19 -3.09530 0.00000 0.00024 0.00028 0.00052 -3.09479 D20 0.12751 0.00000 -0.00022 -0.00001 -0.00023 0.12728 D21 0.26458 0.00002 0.00171 0.00156 0.00326 0.26785 D22 -1.87414 0.00001 0.00168 0.00168 0.00335 -1.87079 D23 2.40510 0.00004 0.00129 0.00179 0.00308 2.40818 D24 -2.90653 0.00002 0.00130 0.00135 0.00265 -2.90388 D25 1.23793 0.00000 0.00127 0.00147 0.00274 1.24067 D26 -0.76601 0.00003 0.00089 0.00158 0.00247 -0.76354 D27 0.01573 0.00000 -0.00009 0.00012 0.00003 0.01576 D28 -3.13033 0.00000 -0.00008 0.00016 0.00009 -3.13024 D29 -3.14154 0.00000 0.00002 -0.00003 -0.00001 -3.14155 D30 -0.00442 0.00000 0.00003 0.00001 0.00004 -0.00438 D31 2.00802 -0.00001 -0.00070 -0.00021 -0.00091 2.00711 D32 -0.13597 -0.00002 -0.00075 -0.00068 -0.00143 -0.13741 D33 -2.16691 -0.00002 -0.00058 -0.00085 -0.00142 -2.16834 D34 -1.21758 0.00000 -0.00022 0.00010 -0.00013 -1.21770 D35 2.92161 -0.00001 -0.00028 -0.00037 -0.00065 2.92096 D36 0.89068 -0.00001 -0.00010 -0.00054 -0.00064 0.89003 D37 -1.29161 -0.00001 -0.00046 -0.00070 -0.00116 -1.29278 D38 0.86061 -0.00001 -0.00030 -0.00102 -0.00132 0.85929 D39 2.88668 -0.00002 -0.00020 -0.00104 -0.00124 2.88544 D40 0.37985 -0.00005 -0.00123 -0.00227 -0.00350 0.37635 D41 2.36251 0.00001 -0.00107 -0.00211 -0.00318 2.35932 D42 2.58017 -0.00005 -0.00161 -0.00219 -0.00381 2.57636 D43 -1.72037 0.00001 -0.00146 -0.00203 -0.00349 -1.72385 D44 -1.73874 -0.00002 -0.00154 -0.00203 -0.00357 -1.74231 D45 0.24391 0.00004 -0.00138 -0.00186 -0.00324 0.24066 D46 0.59590 0.00003 0.00089 0.00193 0.00281 0.59871 D47 -1.27017 -0.00002 0.00057 0.00179 0.00236 -1.26781 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.008874 0.001800 NO RMS Displacement 0.001655 0.001200 NO Predicted change in Energy=-4.164266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191784 0.459974 -0.087396 2 6 0 -2.080511 1.281230 0.110933 3 6 0 -0.641022 -0.670581 0.169253 4 6 0 -1.754030 -1.484105 -0.062847 5 6 0 -3.026340 -0.922914 -0.181496 6 1 0 -4.180589 0.899413 -0.184513 7 1 0 -2.201027 2.361205 0.154126 8 1 0 -1.625864 -2.561508 -0.136295 9 1 0 -3.886242 -1.564914 -0.351293 10 6 0 -0.808614 0.723928 0.245605 11 6 0 0.441128 1.550708 0.366652 12 1 0 0.938299 1.437613 1.339303 13 1 0 0.253415 2.613898 0.199587 14 6 0 0.729976 -1.237456 0.379196 15 1 0 0.806822 -2.284676 0.070389 16 1 0 1.056515 -1.164392 1.424374 17 16 0 2.141179 -0.329717 -0.487483 18 8 0 1.362687 1.145412 -0.682368 19 8 0 3.185242 -0.246705 0.573317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395967 0.000000 3 C 2.801858 2.425921 0.000000 4 C 2.418095 2.789959 1.398027 0.000000 5 C 1.395925 2.416269 2.424136 1.395630 0.000000 6 H 1.086403 2.154854 3.888259 3.403549 2.157122 7 H 2.157455 1.087537 3.409629 3.877280 3.402826 8 H 3.403506 3.877430 2.153806 1.087483 2.156007 9 H 2.156869 3.402184 3.406208 2.153150 1.086474 10 C 2.420757 1.395150 1.406617 2.421646 2.795141 11 C 3.820198 2.548857 2.478737 3.770050 4.294485 12 H 4.477593 3.262908 2.882317 4.213206 4.858321 13 H 4.073223 2.689066 3.404224 4.570814 4.838497 14 C 4.298741 3.783461 1.498352 2.535059 3.810934 15 H 4.852510 4.588466 2.170560 2.686379 4.075656 16 H 4.792917 4.188929 2.168135 3.195811 4.393954 17 S 5.405940 4.558061 2.878912 4.084799 5.210447 18 O 4.644032 3.536013 2.835126 4.124572 4.877746 19 O 6.449993 5.502413 3.870819 5.131499 6.293707 6 7 8 9 10 6 H 0.000000 7 H 2.483984 0.000000 8 H 4.301967 4.964702 0.000000 9 H 2.487442 4.302303 2.479664 0.000000 10 C 3.403823 2.151246 3.407028 3.881608 0.000000 11 C 4.699812 2.771833 4.629874 5.380397 1.503353 12 H 5.367931 3.480379 4.974464 5.928700 2.181107 13 H 4.769421 2.467834 5.516279 5.907851 2.168412 14 C 5.384944 4.646697 2.751150 4.685115 2.496424 15 H 5.922640 5.535195 2.457095 4.766626 3.419361 16 H 5.854491 4.965374 3.403348 5.267281 2.904127 17 S 6.447271 5.148541 4.392589 6.154191 3.216965 18 O 5.571022 3.857193 4.792796 5.916649 2.398610 19 O 7.492887 5.999068 5.385964 7.252480 4.123155 11 12 13 14 15 11 C 0.000000 12 H 1.098190 0.000000 13 H 1.092484 1.775294 0.000000 14 C 2.803114 2.849772 3.884881 0.000000 15 H 3.864152 3.934827 4.931428 1.094503 0.000000 16 H 2.978127 2.606078 4.052227 1.097435 1.775009 17 S 2.675018 2.812032 3.563789 1.888549 2.431789 18 O 1.453953 2.086298 2.040780 2.684269 3.555437 19 O 3.286878 2.910741 4.113191 2.654733 3.172246 16 17 18 19 16 H 0.000000 17 S 2.351250 0.000000 18 O 3.141225 1.679295 0.000000 19 O 2.469398 1.490723 2.614658 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189028 0.466745 -0.078490 2 6 0 -2.076208 1.286348 0.117995 3 6 0 -0.639837 -0.667757 0.176346 4 6 0 -1.754415 -1.479653 -0.053915 5 6 0 -3.025935 -0.916486 -0.171657 6 1 0 -4.177219 0.907716 -0.174906 7 1 0 -2.194920 2.366553 0.160450 8 1 0 -1.628081 -2.557322 -0.126635 9 1 0 -3.887062 -1.557220 -0.340023 10 6 0 -0.805077 0.727084 0.251758 11 6 0 0.446137 1.551923 0.370810 12 1 0 0.944162 1.438797 1.343021 13 1 0 0.259977 2.615284 0.203093 14 6 0 0.730459 -1.236696 0.385282 15 1 0 0.805271 -2.284287 0.077234 16 1 0 1.058232 -1.163328 1.430052 17 16 0 2.142213 -0.331951 -0.483628 18 8 0 1.365916 1.144287 -0.678866 19 8 0 3.187541 -0.249791 0.575991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4804421 0.6709855 0.5626711 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3412433338 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000027 0.000035 0.000069 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355864. 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(RB3LYP) = -858.249791317 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0066 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 0.000015189 0.000020251 -0.000011300 2 6 -0.000034431 0.000002150 0.000026289 3 6 -0.000082609 0.000044762 -0.000016903 4 6 0.000022586 -0.000026695 0.000027665 5 6 0.000001781 -0.000006064 0.000004010 6 1 -0.000003171 -0.000000152 0.000002480 7 1 0.000001974 0.000003290 -0.000006970 8 1 0.000005129 0.000001459 -0.000009406 9 1 -0.000000676 0.000002848 0.000003071 10 6 0.000042413 -0.000030134 -0.000016137 11 6 0.000053817 -0.000018103 -0.000028790 12 1 -0.000013769 -0.000002658 0.000010921 13 1 0.000005928 -0.000006261 -0.000008840 14 6 0.000073165 -0.000039009 0.000003244 15 1 -0.000017941 0.000002704 -0.000019918 16 1 -0.000007344 0.000017427 -0.000012558 17 16 -0.000146563 0.000044101 -0.000078884 18 8 -0.000032743 -0.000001277 0.000002953 19 8 0.000117268 -0.000008639 0.000129075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146563 RMS 0.000039924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173647 RMS 0.000021314 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -6.61D-07 DEPred=-4.16D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 1.24D-02 DXMaxT set to 5.91D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00260 0.00791 0.01392 0.01652 0.01862 Eigenvalues --- 0.02067 0.02092 0.02106 0.02118 0.02128 Eigenvalues --- 0.02165 0.04138 0.06348 0.06757 0.07712 Eigenvalues --- 0.08140 0.10237 0.11307 0.11751 0.13001 Eigenvalues --- 0.15985 0.15998 0.16007 0.16069 0.17305 Eigenvalues --- 0.18935 0.21511 0.22015 0.22596 0.23665 Eigenvalues --- 0.24958 0.25085 0.31407 0.32402 0.32579 Eigenvalues --- 0.32938 0.33050 0.33224 0.34873 0.34909 Eigenvalues --- 0.34985 0.35039 0.35456 0.39464 0.40281 Eigenvalues --- 0.41619 0.44664 0.45446 0.46009 0.46914 Eigenvalues --- 0.88934 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.87545574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.68589 -0.71180 -0.04768 0.08841 -0.01482 Iteration 1 RMS(Cart)= 0.00137891 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000149 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63800 -0.00001 -0.00006 -0.00001 -0.00007 2.63792 R2 2.63792 0.00002 0.00004 0.00001 0.00005 2.63796 R3 2.05301 0.00000 -0.00001 0.00002 0.00001 2.05301 R4 2.05515 0.00000 0.00000 0.00001 0.00001 2.05515 R5 2.63645 0.00002 0.00005 0.00004 0.00010 2.63655 R6 2.64189 -0.00002 0.00001 -0.00003 -0.00002 2.64187 R7 2.65812 -0.00003 -0.00009 -0.00002 -0.00011 2.65801 R8 2.83147 0.00003 0.00031 -0.00001 0.00030 2.83177 R9 2.63736 0.00001 -0.00006 0.00005 -0.00001 2.63735 R10 2.05504 0.00000 -0.00001 0.00000 0.00000 2.05504 R11 2.05314 0.00000 -0.00001 0.00000 -0.00001 2.05313 R12 2.84093 0.00001 0.00000 -0.00004 -0.00005 2.84088 R13 2.07528 0.00000 -0.00006 0.00004 -0.00002 2.07526 R14 2.06449 -0.00001 -0.00003 -0.00002 -0.00005 2.06445 R15 2.74757 -0.00005 0.00017 -0.00011 0.00006 2.74763 R16 2.06831 0.00000 -0.00003 0.00003 0.00000 2.06831 R17 2.07385 -0.00001 -0.00008 0.00002 -0.00006 2.07379 R18 3.56884 -0.00003 -0.00013 0.00002 -0.00011 3.56873 R19 3.17341 -0.00003 -0.00027 -0.00009 -0.00036 3.17305 R20 2.81706 0.00017 0.00006 0.00014 0.00020 2.81726 A1 2.09213 0.00000 0.00002 -0.00002 0.00000 2.09213 A2 2.09356 0.00000 -0.00001 0.00003 0.00002 2.09358 A3 2.09735 0.00000 -0.00002 0.00001 -0.00002 2.09734 A4 2.09629 0.00001 0.00008 -0.00004 0.00004 2.09633 A5 2.09953 -0.00001 0.00000 0.00001 0.00001 2.09954 A6 2.08733 0.00000 -0.00007 0.00003 -0.00005 2.08729 A7 2.08410 0.00003 0.00009 0.00000 0.00008 2.08418 A8 2.13125 -0.00001 -0.00021 -0.00013 -0.00034 2.13091 A9 2.06745 -0.00002 0.00011 0.00013 0.00024 2.06769 A10 2.10123 -0.00002 -0.00004 0.00000 -0.00005 2.10118 A11 2.08737 0.00001 0.00002 -0.00003 -0.00001 2.08735 A12 2.09449 0.00001 0.00003 0.00004 0.00006 2.09455 A13 2.09517 0.00000 -0.00001 0.00002 0.00001 2.09517 A14 2.09684 0.00000 0.00003 -0.00005 -0.00002 2.09682 A15 2.09117 0.00000 -0.00001 0.00003 0.00001 2.09119 A16 2.09370 -0.00001 -0.00006 0.00001 -0.00004 2.09365 A17 2.14832 0.00000 -0.00011 -0.00003 -0.00014 2.14818 A18 2.03818 0.00001 0.00022 0.00001 0.00023 2.03841 A19 1.97254 -0.00002 -0.00003 -0.00003 -0.00007 1.97247 A20 1.96066 0.00000 0.00006 -0.00007 -0.00001 1.96065 A21 1.89179 0.00002 0.00004 0.00001 0.00004 1.89183 A22 1.88962 0.00001 0.00014 -0.00004 0.00010 1.88972 A23 1.90008 0.00001 -0.00021 0.00022 0.00001 1.90009 A24 1.84404 -0.00002 0.00000 -0.00008 -0.00008 1.84396 A25 1.96785 -0.00001 -0.00022 -0.00009 -0.00031 1.96754 A26 1.96115 -0.00001 -0.00020 -0.00007 -0.00027 1.96088 A27 2.02370 0.00001 0.00039 0.00002 0.00041 2.02411 A28 1.88759 0.00002 0.00029 -0.00002 0.00028 1.88786 A29 1.85245 0.00002 -0.00012 0.00014 0.00002 1.85247 A30 1.75455 -0.00002 -0.00012 0.00004 -0.00008 1.75447 A31 1.70022 0.00002 0.00007 0.00009 0.00016 1.70038 A32 1.79625 -0.00002 -0.00003 -0.00010 -0.00013 1.79612 A33 1.93729 0.00002 0.00018 -0.00009 0.00009 1.93739 A34 2.04313 -0.00002 -0.00019 -0.00023 -0.00042 2.04271 D1 3.10864 0.00000 -0.00016 0.00016 0.00001 3.10864 D2 -0.02519 0.00000 -0.00026 0.00052 0.00027 -0.02492 D3 -0.01533 0.00000 0.00006 -0.00028 -0.00021 -0.01555 D4 3.13403 0.00000 -0.00004 0.00008 0.00005 3.13407 D5 0.01221 0.00000 0.00013 -0.00037 -0.00024 0.01197 D6 -3.12495 0.00000 0.00007 -0.00028 -0.00022 -3.12517 D7 3.13614 0.00000 -0.00009 0.00007 -0.00002 3.13612 D8 -0.00102 0.00000 -0.00015 0.00016 0.00000 -0.00102 D9 0.01026 0.00000 0.00021 -0.00031 -0.00010 0.01016 D10 3.06609 0.00000 0.00089 -0.00035 0.00054 3.06663 D11 -3.12361 0.00000 0.00011 0.00005 0.00016 -3.12345 D12 -0.06778 0.00001 0.00079 0.00001 0.00080 -0.06698 D13 -0.03052 0.00000 -0.00009 0.00021 0.00012 -0.03040 D14 3.12673 0.00000 -0.00005 -0.00004 -0.00009 3.12665 D15 3.08066 0.00000 -0.00062 0.00010 -0.00052 3.08014 D16 -0.04527 -0.00001 -0.00059 -0.00014 -0.00073 -0.04600 D17 0.01751 0.00000 -0.00004 -0.00006 -0.00009 0.01741 D18 -3.04361 0.00000 -0.00066 -0.00001 -0.00067 -3.04429 D19 -3.09479 0.00000 0.00049 0.00005 0.00054 -3.09425 D20 0.12728 0.00000 -0.00014 0.00009 -0.00005 0.12724 D21 0.26785 0.00001 0.00198 0.00052 0.00250 0.27035 D22 -1.87079 0.00000 0.00191 0.00067 0.00258 -1.86821 D23 2.40818 0.00002 0.00195 0.00065 0.00260 2.41078 D24 -2.90388 0.00001 0.00145 0.00042 0.00187 -2.90202 D25 1.24067 0.00000 0.00138 0.00056 0.00194 1.24261 D26 -0.76354 0.00002 0.00141 0.00055 0.00196 -0.76158 D27 0.01576 0.00000 0.00004 0.00000 0.00004 0.01581 D28 -3.13024 0.00000 0.00010 -0.00008 0.00002 -3.13022 D29 -3.14155 0.00000 0.00000 0.00025 0.00025 -3.14130 D30 -0.00438 0.00000 0.00007 0.00016 0.00023 -0.00414 D31 2.00711 -0.00001 -0.00091 -0.00035 -0.00126 2.00586 D32 -0.13741 0.00000 -0.00111 -0.00023 -0.00133 -0.13874 D33 -2.16834 0.00000 -0.00117 -0.00009 -0.00126 -2.16960 D34 -1.21770 -0.00001 -0.00026 -0.00039 -0.00065 -1.21835 D35 2.92096 0.00000 -0.00046 -0.00027 -0.00073 2.92024 D36 0.89003 0.00000 -0.00052 -0.00013 -0.00065 0.88938 D37 -1.29278 0.00000 -0.00044 -0.00038 -0.00082 -1.29360 D38 0.85929 -0.00001 -0.00059 -0.00028 -0.00087 0.85842 D39 2.88544 0.00000 -0.00053 -0.00026 -0.00079 2.88465 D40 0.37635 -0.00002 -0.00188 -0.00090 -0.00278 0.37357 D41 2.35932 0.00000 -0.00168 -0.00099 -0.00267 2.35666 D42 2.57636 -0.00002 -0.00199 -0.00089 -0.00288 2.57348 D43 -1.72385 0.00000 -0.00179 -0.00098 -0.00277 -1.72662 D44 -1.74231 0.00000 -0.00176 -0.00085 -0.00261 -1.74492 D45 0.24066 0.00002 -0.00155 -0.00094 -0.00249 0.23817 D46 0.59871 0.00001 0.00143 0.00077 0.00221 0.60092 D47 -1.26781 0.00002 0.00139 0.00087 0.00226 -1.26555 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007891 0.001800 NO RMS Displacement 0.001379 0.001200 NO Predicted change in Energy=-1.853183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191759 0.460028 -0.086754 2 6 0 -2.080387 1.281244 0.110918 3 6 0 -0.640908 -0.670553 0.168400 4 6 0 -1.754056 -1.484123 -0.062812 5 6 0 -3.026419 -0.922910 -0.180690 6 1 0 -4.180624 0.899465 -0.183292 7 1 0 -2.200792 2.361240 0.153988 8 1 0 -1.625885 -2.561517 -0.136356 9 1 0 -3.886467 -1.564895 -0.349781 10 6 0 -0.808362 0.723913 0.244790 11 6 0 0.441251 1.550852 0.365758 12 1 0 0.938094 1.438273 1.338625 13 1 0 0.253498 2.613901 0.197999 14 6 0 0.730083 -1.237941 0.378134 15 1 0 0.806717 -2.284616 0.067431 16 1 0 1.055741 -1.166681 1.423676 17 16 0 2.142303 -0.329194 -0.485701 18 8 0 1.363211 1.145110 -0.682781 19 8 0 3.184002 -0.245183 0.577493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 2.420772 1.395202 1.406560 2.421648 2.795145 11 C 3.820134 2.548782 2.478843 3.770162 4.294513 12 H 4.477092 3.262384 2.882676 4.213324 4.858072 13 H 4.073088 2.688972 3.404185 4.570787 4.838418 14 C 4.298844 3.783707 1.498511 2.534953 3.810884 15 H 4.852284 4.588313 2.170487 2.686133 4.075382 16 H 4.792582 4.189388 2.168059 3.194585 4.392886 17 S 5.406870 4.558571 2.879347 4.085867 5.211642 18 O 4.644604 3.536503 2.835073 4.124874 4.878284 19 O 6.448944 5.501042 3.870172 5.131216 6.293130 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479724 0.000000 10 C 3.403855 2.151266 3.407002 3.881608 0.000000 11 C 4.699733 2.771636 4.629984 5.380429 1.503328 12 H 5.367292 3.479632 4.974724 5.928416 2.181030 13 H 4.769288 2.467653 5.516232 5.907766 2.168361 14 C 5.385049 4.646974 2.750844 4.685007 2.496690 15 H 5.922399 5.535032 2.456778 4.766344 3.419237 16 H 5.854129 4.966220 3.401527 5.265847 2.904995 17 S 6.448291 5.148797 4.393694 6.155606 3.216998 18 O 5.571709 3.857625 4.792949 5.917274 2.398651 19 O 7.491777 5.997399 5.386093 7.252103 4.121748 11 12 13 14 15 11 C 0.000000 12 H 1.098179 0.000000 13 H 1.092459 1.775331 0.000000 14 C 2.803737 2.850953 3.885391 0.000000 15 H 3.864373 3.936127 4.931386 1.094504 0.000000 16 H 2.980231 2.608997 4.054464 1.097402 1.775160 17 S 2.674534 2.811090 3.563262 1.888490 2.431752 18 O 1.453984 2.086325 2.040731 2.684273 3.554649 19 O 3.285309 2.908169 4.111718 2.654624 3.173473 16 17 18 19 16 H 0.000000 17 S 2.351111 0.000000 18 O 3.142623 1.679106 0.000000 19 O 2.468741 1.490831 2.614667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189105 0.467268 -0.077300 2 6 0 -2.075973 1.286563 0.118429 3 6 0 -0.639976 -0.667824 0.175017 4 6 0 -1.754915 -1.479487 -0.054255 5 6 0 -3.026411 -0.916019 -0.170717 6 1 0 -4.177298 0.908455 -0.172740 7 1 0 -2.194352 2.366799 0.161082 8 1 0 -1.628807 -2.557152 -0.127394 9 1 0 -3.887855 -1.556526 -0.338302 10 6 0 -0.804786 0.726986 0.250884 11 6 0 0.446494 1.551712 0.369720 12 1 0 0.944445 1.438747 1.341976 13 1 0 0.260451 2.615010 0.201644 14 6 0 0.730262 -1.237596 0.383205 15 1 0 0.804569 -2.284575 0.072961 16 1 0 1.057461 -1.166372 1.428268 17 16 0 2.142966 -0.331887 -0.483024 18 8 0 1.366296 1.143729 -0.679844 19 8 0 3.186252 -0.249205 0.578718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709520 0.5626499 Standard basis: 6-31G(d) (6D, 7F) There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3404425393 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000031 0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=151355864. 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(RB3LYP) = -858.249791555 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0066 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 -0.000000637 -0.000004268 0.000005856 2 6 0.000008570 0.000001458 -0.000004599 3 6 0.000003816 0.000007896 -0.000000020 4 6 0.000004908 -0.000006950 -0.000000273 5 6 -0.000002504 0.000001080 -0.000003171 6 1 -0.000001189 -0.000000640 0.000001089 7 1 -0.000001802 0.000000643 0.000000934 8 1 -0.000001030 0.000000076 -0.000000630 9 1 -0.000002184 0.000000975 -0.000001128 10 6 -0.000011757 -0.000001556 0.000002113 11 6 0.000056395 -0.000021509 -0.000055778 12 1 0.000000995 0.000000306 0.000008301 13 1 -0.000001182 0.000009116 0.000002862 14 6 0.000006700 -0.000007541 -0.000013069 15 1 -0.000006599 -0.000004825 0.000001551 16 1 0.000002123 -0.000001329 0.000002041 17 16 -0.000067155 -0.000011327 -0.000040943 18 8 -0.000046877 0.000033368 0.000036670 19 8 0.000059411 0.000005027 0.000058195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067155 RMS 0.000021217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083450 RMS 0.000011220 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 2 3 4 5 6 7 8 9 DE= -2.38D-07 DEPred=-1.85D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.85D-03 DXMaxT set to 5.91D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00807 0.01387 0.01653 0.01849 Eigenvalues --- 0.02058 0.02093 0.02106 0.02118 0.02128 Eigenvalues --- 0.02187 0.04038 0.06347 0.06667 0.07713 Eigenvalues --- 0.08158 0.10229 0.11293 0.11650 0.12861 Eigenvalues --- 0.15980 0.15998 0.16005 0.16072 0.17501 Eigenvalues --- 0.18687 0.21263 0.22023 0.22660 0.23776 Eigenvalues --- 0.24756 0.25059 0.31371 0.32413 0.32434 Eigenvalues --- 0.32903 0.33064 0.33338 0.34886 0.34908 Eigenvalues --- 0.35001 0.35051 0.36010 0.39617 0.40858 Eigenvalues --- 0.41516 0.44681 0.45626 0.45908 0.46970 Eigenvalues --- 0.80514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.80770477D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21478 -0.26647 0.00616 0.04230 0.00323 Iteration 1 RMS(Cart)= 0.00026953 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63792 0.00001 -0.00001 0.00001 0.00000 2.63793 R2 2.63796 0.00000 0.00001 -0.00001 0.00000 2.63796 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R4 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R5 2.63655 0.00000 0.00001 -0.00001 0.00000 2.63655 R6 2.64187 0.00000 -0.00001 0.00002 0.00001 2.64188 R7 2.65801 0.00000 -0.00001 0.00000 0.00000 2.65801 R8 2.83177 0.00000 0.00004 0.00000 0.00004 2.83181 R9 2.63735 0.00000 0.00000 0.00000 0.00000 2.63735 R10 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R12 2.84088 0.00001 0.00001 0.00003 0.00004 2.84092 R13 2.07526 0.00001 0.00001 0.00001 0.00002 2.07528 R14 2.06445 0.00001 0.00000 0.00003 0.00002 2.06447 R15 2.74763 -0.00006 -0.00007 -0.00011 -0.00018 2.74746 R16 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R17 2.07379 0.00000 -0.00001 0.00001 0.00000 2.07379 R18 3.56873 -0.00001 -0.00004 -0.00002 -0.00006 3.56867 R19 3.17305 0.00001 -0.00002 0.00002 0.00000 3.17305 R20 2.81726 0.00008 0.00008 0.00005 0.00013 2.81739 A1 2.09213 0.00000 0.00001 0.00000 0.00001 2.09215 A2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09359 A3 2.09734 0.00000 -0.00001 -0.00001 -0.00002 2.09732 A4 2.09633 0.00000 0.00000 -0.00001 -0.00001 2.09632 A5 2.09954 0.00000 -0.00001 0.00001 0.00000 2.09954 A6 2.08729 0.00000 0.00000 0.00000 0.00000 2.08729 A7 2.08418 0.00000 0.00003 -0.00001 0.00002 2.08421 A8 2.13091 -0.00001 -0.00004 -0.00004 -0.00009 2.13082 A9 2.06769 0.00000 0.00001 0.00006 0.00006 2.06776 A10 2.10118 0.00000 -0.00002 0.00002 -0.00001 2.10117 A11 2.08735 0.00000 0.00000 0.00000 0.00001 2.08736 A12 2.09455 0.00000 0.00002 -0.00002 0.00000 2.09455 A13 2.09517 0.00000 0.00000 -0.00002 -0.00001 2.09516 A14 2.09682 0.00000 -0.00001 0.00000 -0.00001 2.09681 A15 2.09119 0.00000 0.00001 0.00002 0.00002 2.09121 A16 2.09365 0.00000 -0.00002 -0.00001 -0.00002 2.09363 A17 2.14818 0.00000 -0.00001 0.00000 -0.00002 2.14816 A18 2.03841 0.00000 0.00003 0.00001 0.00004 2.03845 A19 1.97247 0.00000 -0.00004 0.00001 -0.00003 1.97244 A20 1.96065 0.00000 -0.00001 -0.00001 -0.00002 1.96063 A21 1.89183 0.00000 0.00004 -0.00002 0.00002 1.89185 A22 1.88972 0.00000 0.00000 -0.00002 -0.00002 1.88970 A23 1.90009 0.00000 0.00005 -0.00003 0.00002 1.90011 A24 1.84396 0.00000 -0.00003 0.00007 0.00004 1.84400 A25 1.96754 0.00000 -0.00003 -0.00003 -0.00006 1.96748 A26 1.96088 0.00000 -0.00006 0.00003 -0.00003 1.96085 A27 2.02411 -0.00001 0.00005 -0.00001 0.00004 2.02414 A28 1.88786 0.00000 0.00006 -0.00004 0.00002 1.88789 A29 1.85247 0.00001 0.00004 0.00003 0.00007 1.85254 A30 1.75447 0.00000 -0.00007 0.00004 -0.00003 1.75444 A31 1.70038 0.00001 0.00003 0.00003 0.00006 1.70044 A32 1.79612 0.00000 -0.00003 0.00002 -0.00001 1.79611 A33 1.93739 0.00000 0.00006 -0.00007 -0.00001 1.93738 A34 2.04271 0.00000 -0.00005 -0.00003 -0.00008 2.04263 D1 3.10864 0.00000 -0.00001 -0.00005 -0.00006 3.10858 D2 -0.02492 0.00000 0.00007 -0.00022 -0.00014 -0.02507 D3 -0.01555 0.00000 -0.00007 0.00008 0.00001 -0.01553 D4 3.13407 0.00000 0.00001 -0.00008 -0.00007 3.13400 D5 0.01197 0.00000 -0.00005 0.00016 0.00010 0.01208 D6 -3.12517 0.00000 -0.00005 0.00011 0.00006 -3.12511 D7 3.13612 0.00000 0.00001 0.00002 0.00003 3.13615 D8 -0.00102 0.00000 0.00002 -0.00003 -0.00001 -0.00103 D9 0.01016 0.00000 -0.00004 0.00012 0.00008 0.01024 D10 3.06663 0.00000 0.00006 0.00009 0.00015 3.06677 D11 -3.12345 0.00000 0.00004 -0.00004 0.00000 -3.12345 D12 -0.06698 0.00000 0.00013 -0.00007 0.00006 -0.06692 D13 -0.03040 0.00000 0.00002 -0.00008 -0.00006 -0.03046 D14 3.12665 0.00000 -0.00003 0.00001 -0.00002 3.12662 D15 3.08014 0.00000 -0.00008 -0.00006 -0.00015 3.07999 D16 -0.04600 0.00000 -0.00014 0.00003 -0.00011 -0.04611 D17 0.01741 0.00000 0.00000 0.00002 0.00002 0.01743 D18 -3.04429 0.00000 -0.00009 0.00005 -0.00004 -3.04432 D19 -3.09425 0.00000 0.00010 0.00001 0.00011 -3.09414 D20 0.12724 0.00000 0.00001 0.00004 0.00005 0.12728 D21 0.27035 0.00000 0.00024 0.00014 0.00038 0.27073 D22 -1.86821 0.00000 0.00022 0.00019 0.00041 -1.86780 D23 2.41078 0.00001 0.00032 0.00013 0.00045 2.41124 D24 -2.90202 0.00000 0.00014 0.00015 0.00029 -2.90173 D25 1.24261 0.00000 0.00012 0.00021 0.00032 1.24294 D26 -0.76158 0.00001 0.00022 0.00015 0.00036 -0.76122 D27 0.01581 0.00000 0.00001 -0.00001 0.00000 0.01580 D28 -3.13022 0.00000 0.00000 0.00004 0.00004 -3.13018 D29 -3.14130 0.00000 0.00006 -0.00010 -0.00004 -3.14134 D30 -0.00414 0.00000 0.00006 -0.00005 0.00000 -0.00414 D31 2.00586 0.00000 -0.00023 0.00000 -0.00023 2.00563 D32 -0.13874 0.00000 -0.00019 0.00003 -0.00016 -0.13890 D33 -2.16960 0.00000 -0.00018 -0.00004 -0.00021 -2.16981 D34 -1.21835 0.00000 -0.00014 -0.00003 -0.00017 -1.21852 D35 2.92024 0.00000 -0.00010 0.00000 -0.00010 2.92014 D36 0.88938 0.00000 -0.00009 -0.00007 -0.00015 0.88923 D37 -1.29360 0.00000 -0.00005 -0.00007 -0.00012 -1.29372 D38 0.85842 0.00000 -0.00005 -0.00009 -0.00014 0.85828 D39 2.88465 0.00000 -0.00004 -0.00009 -0.00013 2.88452 D40 0.37357 0.00000 -0.00028 -0.00024 -0.00052 0.37305 D41 2.35666 0.00000 -0.00022 -0.00029 -0.00051 2.35615 D42 2.57348 0.00000 -0.00025 -0.00027 -0.00051 2.57296 D43 -1.72662 0.00000 -0.00018 -0.00033 -0.00051 -1.72713 D44 -1.74492 0.00000 -0.00019 -0.00029 -0.00048 -1.74539 D45 0.23817 0.00000 -0.00013 -0.00034 -0.00047 0.23770 D46 0.60092 0.00001 0.00021 0.00021 0.00042 0.60133 D47 -1.26555 0.00000 0.00022 0.00019 0.00041 -1.26515 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001570 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-1.716623D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 -DE/DX = 0.0 ! ! R2 R(1,5) 1.396 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(2,7) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,10) 1.3952 -DE/DX = 0.0 ! ! R6 R(3,4) 1.398 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4066 -DE/DX = 0.0 ! ! R8 R(3,14) 1.4985 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0875 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0865 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5033 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0982 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0925 -DE/DX = 0.0 ! ! R15 R(11,18) 1.454 -DE/DX = -0.0001 ! ! R16 R(14,15) 1.0945 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0974 -DE/DX = 0.0 ! ! R18 R(14,17) 1.8885 -DE/DX = 0.0 ! ! R19 R(17,18) 1.6791 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4908 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 119.8704 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.9535 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.1685 -DE/DX = 0.0 ! ! A4 A(1,2,7) 120.1109 -DE/DX = 0.0 ! ! A5 A(1,2,10) 120.2948 -DE/DX = 0.0 ! ! A6 A(7,2,10) 119.5927 -DE/DX = 0.0 ! ! A7 A(4,3,10) 119.4149 -DE/DX = 0.0 ! ! A8 A(4,3,14) 122.0919 -DE/DX = 0.0 ! ! A9 A(10,3,14) 118.47 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3888 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.5965 -DE/DX = 0.0 ! ! A12 A(5,4,8) 120.0088 -DE/DX = 0.0 ! ! A13 A(1,5,4) 120.0446 -DE/DX = 0.0 ! ! A14 A(1,5,9) 120.1388 -DE/DX = 0.0 ! ! A15 A(4,5,9) 119.8161 -DE/DX = 0.0 ! ! A16 A(2,10,3) 119.9576 -DE/DX = 0.0 ! ! A17 A(2,10,11) 123.0815 -DE/DX = 0.0 ! ! A18 A(3,10,11) 116.792 -DE/DX = 0.0 ! ! A19 A(10,11,12) 113.0145 -DE/DX = 0.0 ! ! A20 A(10,11,13) 112.3368 -DE/DX = 0.0 ! ! A21 A(10,11,18) 108.3939 -DE/DX = 0.0 ! ! A22 A(12,11,13) 108.2732 -DE/DX = 0.0 ! ! A23 A(12,11,18) 108.867 -DE/DX = 0.0 ! ! A24 A(13,11,18) 105.6512 -DE/DX = 0.0 ! ! A25 A(3,14,15) 112.7317 -DE/DX = 0.0 ! ! A26 A(3,14,16) 112.3499 -DE/DX = 0.0 ! ! A27 A(3,14,17) 115.9729 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.1665 -DE/DX = 0.0 ! ! A29 A(15,14,17) 106.1388 -DE/DX = 0.0 ! ! A30 A(16,14,17) 100.5239 -DE/DX = 0.0 ! ! A31 A(14,17,18) 97.4247 -DE/DX = 0.0 ! ! A32 A(14,17,19) 102.9101 -DE/DX = 0.0 ! ! A33 A(18,17,19) 111.004 -DE/DX = 0.0 ! ! A34 A(11,18,17) 117.0385 -DE/DX = 0.0 ! ! D1 D(5,1,2,7) 178.112 -DE/DX = 0.0 ! ! D2 D(5,1,2,10) -1.428 -DE/DX = 0.0 ! ! D3 D(6,1,2,7) -0.8908 -DE/DX = 0.0 ! ! D4 D(6,1,2,10) 179.5692 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.686 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -179.0589 -DE/DX = 0.0 ! ! D7 D(6,1,5,4) 179.6866 -DE/DX = 0.0 ! ! D8 D(6,1,5,9) -0.0583 -DE/DX = 0.0 ! ! D9 D(1,2,10,3) 0.582 -DE/DX = 0.0 ! ! D10 D(1,2,10,11) 175.7047 -DE/DX = 0.0 ! ! D11 D(7,2,10,3) -178.9604 -DE/DX = 0.0 ! ! D12 D(7,2,10,11) -3.8377 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -1.7415 -DE/DX = 0.0 ! ! D14 D(10,3,4,8) 179.1436 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 176.4792 -DE/DX = 0.0 ! ! D16 D(14,3,4,8) -2.6357 -DE/DX = 0.0 ! ! D17 D(4,3,10,2) 0.9978 -DE/DX = 0.0 ! ! D18 D(4,3,10,11) -174.4247 -DE/DX = 0.0 ! ! D19 D(14,3,10,2) -177.2874 -DE/DX = 0.0 ! ! D20 D(14,3,10,11) 7.29 -DE/DX = 0.0 ! ! D21 D(4,3,14,15) 15.4899 -DE/DX = 0.0 ! ! D22 D(4,3,14,16) -107.0405 -DE/DX = 0.0 ! ! D23 D(4,3,14,17) 138.1277 -DE/DX = 0.0 ! ! D24 D(10,3,14,15) -166.2732 -DE/DX = 0.0 ! ! D25 D(10,3,14,16) 71.1964 -DE/DX = 0.0 ! ! D26 D(10,3,14,17) -43.6354 -DE/DX = 0.0 ! ! D27 D(3,4,5,1) 0.9056 -DE/DX = 0.0 ! ! D28 D(3,4,5,9) -179.3487 -DE/DX = 0.0 ! ! D29 D(8,4,5,1) -179.9832 -DE/DX = 0.0 ! ! D30 D(8,4,5,9) -0.2374 -DE/DX = 0.0 ! ! D31 D(2,10,11,12) 114.9271 -DE/DX = 0.0 ! ! D32 D(2,10,11,13) -7.9492 -DE/DX = 0.0 ! ! D33 D(2,10,11,18) -124.3086 -DE/DX = 0.0 ! ! D34 D(3,10,11,12) -69.8064 -DE/DX = 0.0 ! ! D35 D(3,10,11,13) 167.3173 -DE/DX = 0.0 ! ! D36 D(3,10,11,18) 50.9578 -DE/DX = 0.0 ! ! D37 D(10,11,18,17) -74.1178 -DE/DX = 0.0 ! ! D38 D(12,11,18,17) 49.1838 -DE/DX = 0.0 ! ! D39 D(13,11,18,17) 165.2783 -DE/DX = 0.0 ! ! D40 D(3,14,17,18) 21.4039 -DE/DX = 0.0 ! ! D41 D(3,14,17,19) 135.0265 -DE/DX = 0.0 ! ! D42 D(15,14,17,18) 147.4494 -DE/DX = 0.0 ! ! D43 D(15,14,17,19) -98.928 -DE/DX = 0.0 ! ! D44 D(16,14,17,18) -99.9764 -DE/DX = 0.0 ! ! D45 D(16,14,17,19) 13.6462 -DE/DX = 0.0 ! ! D46 D(14,17,18,11) 34.4299 -DE/DX = 0.0 ! ! D47 D(19,17,18,11) -72.5108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191759 0.460028 -0.086754 2 6 0 -2.080387 1.281244 0.110918 3 6 0 -0.640908 -0.670553 0.168400 4 6 0 -1.754056 -1.484123 -0.062812 5 6 0 -3.026419 -0.922910 -0.180690 6 1 0 -4.180624 0.899465 -0.183292 7 1 0 -2.200792 2.361240 0.153988 8 1 0 -1.625885 -2.561517 -0.136356 9 1 0 -3.886467 -1.564895 -0.349781 10 6 0 -0.808362 0.723913 0.244790 11 6 0 0.441251 1.550852 0.365758 12 1 0 0.938094 1.438273 1.338625 13 1 0 0.253498 2.613901 0.197999 14 6 0 0.730083 -1.237941 0.378134 15 1 0 0.806717 -2.284616 0.067431 16 1 0 1.055741 -1.166681 1.423676 17 16 0 2.142303 -0.329194 -0.485701 18 8 0 1.363211 1.145110 -0.682781 19 8 0 3.184002 -0.245183 0.577493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 2.420772 1.395202 1.406560 2.421648 2.795145 11 C 3.820134 2.548782 2.478843 3.770162 4.294513 12 H 4.477092 3.262384 2.882676 4.213324 4.858072 13 H 4.073088 2.688972 3.404185 4.570787 4.838418 14 C 4.298844 3.783707 1.498511 2.534953 3.810884 15 H 4.852284 4.588313 2.170487 2.686133 4.075382 16 H 4.792582 4.189388 2.168059 3.194585 4.392886 17 S 5.406870 4.558571 2.879347 4.085867 5.211642 18 O 4.644604 3.536503 2.835073 4.124874 4.878284 19 O 6.448944 5.501042 3.870172 5.131216 6.293130 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479724 0.000000 10 C 3.403855 2.151266 3.407002 3.881608 0.000000 11 C 4.699733 2.771636 4.629984 5.380429 1.503328 12 H 5.367292 3.479632 4.974724 5.928416 2.181030 13 H 4.769288 2.467653 5.516232 5.907766 2.168361 14 C 5.385049 4.646974 2.750844 4.685007 2.496690 15 H 5.922399 5.535032 2.456778 4.766344 3.419237 16 H 5.854129 4.966220 3.401527 5.265847 2.904995 17 S 6.448291 5.148797 4.393694 6.155606 3.216998 18 O 5.571709 3.857625 4.792949 5.917274 2.398651 19 O 7.491777 5.997399 5.386093 7.252103 4.121748 11 12 13 14 15 11 C 0.000000 12 H 1.098179 0.000000 13 H 1.092459 1.775331 0.000000 14 C 2.803737 2.850953 3.885391 0.000000 15 H 3.864373 3.936127 4.931386 1.094504 0.000000 16 H 2.980231 2.608997 4.054464 1.097402 1.775160 17 S 2.674534 2.811090 3.563262 1.888490 2.431752 18 O 1.453984 2.086325 2.040731 2.684273 3.554649 19 O 3.285309 2.908169 4.111718 2.654624 3.173473 16 17 18 19 16 H 0.000000 17 S 2.351111 0.000000 18 O 3.142623 1.679106 0.000000 19 O 2.468741 1.490831 2.614667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189105 0.467268 -0.077300 2 6 0 -2.075973 1.286563 0.118429 3 6 0 -0.639976 -0.667824 0.175017 4 6 0 -1.754915 -1.479487 -0.054255 5 6 0 -3.026411 -0.916019 -0.170717 6 1 0 -4.177298 0.908455 -0.172740 7 1 0 -2.194352 2.366799 0.161082 8 1 0 -1.628807 -2.557152 -0.127394 9 1 0 -3.887855 -1.556526 -0.338302 10 6 0 -0.804786 0.726986 0.250884 11 6 0 0.446494 1.551712 0.369720 12 1 0 0.944445 1.438747 1.341976 13 1 0 0.260451 2.615010 0.201644 14 6 0 0.730262 -1.237596 0.383205 15 1 0 0.804569 -2.284575 0.072961 16 1 0 1.057461 -1.166372 1.428268 17 16 0 2.142966 -0.331887 -0.483024 18 8 0 1.366296 1.143729 -0.679844 19 8 0 3.186252 -0.249205 0.578718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709520 0.5626499 ********************************************************************** 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06571 -6.03131 -6.02835 -6.02281 Alpha occ. eigenvalues -- -1.07091 -1.00078 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50660 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44449 -0.43896 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30409 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24084 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00902 0.04347 0.08158 Alpha virt. eigenvalues -- 0.08576 0.10005 0.11153 0.12473 0.13871 Alpha virt. eigenvalues -- 0.15253 0.15995 0.17765 0.18790 0.21527 Alpha virt. eigenvalues -- 0.23014 0.24966 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34338 0.36294 0.40958 0.43017 Alpha virt. eigenvalues -- 0.46953 0.49608 0.50329 0.51160 0.51930 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56482 0.57405 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65931 0.69096 0.70479 0.71631 0.76133 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82577 Alpha virt. eigenvalues -- 0.83052 0.84829 0.86241 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90114 0.93128 0.93763 0.95052 0.96006 Alpha virt. eigenvalues -- 0.97517 1.01575 1.04054 1.06988 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11540 1.14518 1.15490 1.16620 Alpha virt. eigenvalues -- 1.19093 1.21479 1.24635 1.28265 1.30550 Alpha virt. eigenvalues -- 1.38584 1.40371 1.42430 1.44183 1.46535 Alpha virt. eigenvalues -- 1.47768 1.48989 1.53135 1.63102 1.69616 Alpha virt. eigenvalues -- 1.72551 1.75234 1.77761 1.78907 1.80564 Alpha virt. eigenvalues -- 1.83290 1.85667 1.86422 1.88196 1.90348 Alpha virt. eigenvalues -- 1.90442 1.91734 1.93343 1.98980 2.02175 Alpha virt. eigenvalues -- 2.04420 2.05858 2.07905 2.09377 2.12399 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22797 2.23984 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29609 2.30609 2.32372 2.35962 Alpha virt. eigenvalues -- 2.43871 2.47705 2.51420 2.59485 2.63651 Alpha virt. eigenvalues -- 2.64644 2.71918 2.73516 2.75821 2.77952 Alpha virt. eigenvalues -- 2.78568 2.82964 2.93460 3.08616 3.39930 Alpha virt. eigenvalues -- 3.75617 3.95529 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28599 4.36731 4.43236 Alpha virt. eigenvalues -- 4.72144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 1 1 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00001 2 2S 0.00001 0.00001 -0.00001 -0.00013 0.00003 3 2PX 0.00001 0.00002 0.00001 -0.00003 -0.00001 4 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S 0.00004 0.00003 0.00016 0.00054 -0.00051 7 3PX -0.00004 -0.00002 0.00005 0.00055 -0.00045 8 3PY -0.00006 0.00015 -0.00006 -0.00042 0.00046 9 3PZ 0.00000 0.00005 -0.00001 0.00007 -0.00002 10 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00001 0.00001 0.00000 -0.00006 0.00000 13 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00005 17 2S 0.00001 0.00000 0.00002 -0.00004 -0.00019 18 2PX 0.00000 -0.00003 -0.00001 -0.00005 0.00001 19 2PY 0.00000 -0.00002 0.00000 -0.00006 0.00001 20 2PZ 0.00000 0.00002 -0.00001 0.00001 0.00001 21 3S -0.00001 -0.00009 -0.00043 0.00001 0.00158 22 3PX -0.00005 0.00016 -0.00012 -0.00028 0.00093 23 3PY 0.00006 0.00022 0.00020 -0.00048 -0.00041 24 3PZ -0.00003 -0.00003 0.00002 -0.00003 0.00007 25 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00005 26 4YY -0.00001 -0.00001 0.00000 0.00006 -0.00002 27 4ZZ 0.00000 -0.00001 0.00001 -0.00005 -0.00007 28 4XY 0.00001 -0.00001 0.00000 -0.00008 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 31 3 C 1S 0.00001 0.00001 0.00000 0.00001 0.01639 32 2S 0.00009 0.00001 0.00001 -0.00008 0.00067 33 2PX -0.00001 0.00005 0.00000 -0.00003 -0.00026 34 2PY 0.00000 0.00003 0.00001 -0.00009 0.00012 35 2PZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 36 3S -0.00066 -0.00002 0.00008 -0.00081 0.00366 37 3PX -0.00019 -0.00076 -0.00001 -0.00144 0.00362 38 3PY 0.00021 -0.00011 0.00014 0.00189 -0.00160 39 3PZ 0.00005 -0.00013 0.00006 -0.00008 0.00054 40 4XX -0.00004 0.00001 -0.00002 0.00001 -0.00051 41 4YY 0.00001 0.00001 0.00002 0.00014 -0.00038 42 4ZZ 0.00002 0.00003 0.00000 -0.00005 -0.00027 43 4XY 0.00000 0.00005 0.00000 -0.00005 0.00014 44 4XZ 0.00000 0.00000 -0.00001 -0.00004 -0.00004 45 4YZ -0.00001 -0.00001 0.00000 0.00002 0.00002 46 4 C 1S 0.00000 0.00001 0.00000 -0.00003 0.00013 47 2S -0.00001 0.00005 0.00000 -0.00014 -0.00008 48 2PX 0.00000 -0.00003 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4XX -0.00016 128 4YY 0.00658 129 4ZZ 0.00445 130 4XY 0.00624 131 4XZ 0.00803 132 4YZ 0.00336 133 15 H 1S 0.52294 134 2S 0.28770 135 16 H 1S 0.51348 136 2S 0.26777 137 17 S 1S 1.99864 138 2S 1.98937 139 2PX 1.98774 140 2PY 1.98733 141 2PZ 1.99024 142 3S 1.47024 143 3PX 0.82996 144 3PY 0.76523 145 3PZ 1.04537 146 4S 0.30466 147 4PX 0.10643 148 4PY 0.14363 149 4PZ 0.20515 150 5XX 0.02558 151 5YY 0.01312 152 5ZZ 0.02239 153 5XY 0.08298 154 5XZ 0.06087 155 5YZ 0.03735 156 18 O 1S 1.99254 157 2S 0.91307 158 2PX 0.97959 159 2PY 0.91184 160 2PZ 0.97483 161 3S 0.99909 162 3PX 0.60439 163 3PY 0.54810 164 3PZ 0.59596 165 4XX -0.00154 166 4YY 0.00845 167 4ZZ -0.00536 168 4XY 0.00461 169 4XZ 0.00563 170 4YZ 0.00492 171 19 O 1S 1.99273 172 2S 0.92280 173 2PX 0.92853 174 2PY 0.95403 175 2PZ 0.95220 176 3S 1.03852 177 3PX 0.55715 178 3PY 0.67098 179 3PZ 0.56028 180 4XX 0.00125 181 4YY -0.01124 182 4ZZ -0.00080 183 4XY 0.00461 184 4XZ 0.00821 185 4YZ 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866934 0.515104 -0.042340 -0.026277 0.546632 0.358011 2 C 0.515104 4.991191 -0.022022 -0.058516 -0.026824 -0.038645 3 C -0.042340 -0.022022 4.793124 0.510983 -0.019422 0.000993 4 C -0.026277 -0.058516 0.510983 4.995702 0.519275 0.004370 5 C 0.546632 -0.026824 -0.019422 0.519275 4.864061 -0.041187 6 H 0.358011 -0.038645 0.000993 0.004370 -0.041187 0.586156 7 H -0.043186 0.351971 0.005058 0.000739 0.004295 -0.005013 8 H 0.004521 0.000588 -0.041276 0.352239 -0.043431 -0.000181 9 H -0.041130 0.004364 0.003643 -0.038886 0.357943 -0.005254 10 C -0.017828 0.517632 0.532379 -0.025363 -0.042899 0.003552 11 C 0.006651 -0.059785 -0.054934 0.009273 -0.000058 -0.000159 12 H -0.000220 0.002708 -0.011560 -0.000427 0.000027 0.000003 13 H 0.000147 -0.004100 0.004941 -0.000064 -0.000011 -0.000005 14 C -0.000214 0.011268 0.251770 -0.053919 0.006907 0.000010 15 H 0.000017 -0.000189 -0.018829 -0.004331 0.000061 0.000000 16 H 0.000042 -0.000105 -0.020636 -0.002706 -0.000121 0.000000 17 S -0.000049 0.000318 -0.020725 -0.001995 0.000001 0.000001 18 O -0.000052 0.000338 0.003770 0.000613 -0.000014 0.000001 19 O 0.000000 -0.000003 0.001496 -0.000040 0.000000 0.000000 7 8 9 10 11 12 1 C -0.043186 0.004521 -0.041130 -0.017828 0.006651 -0.000220 2 C 0.351971 0.000588 0.004364 0.517632 -0.059785 0.002708 3 C 0.005058 -0.041276 0.003643 0.532379 -0.054934 -0.011560 4 C 0.000739 0.352239 -0.038886 -0.025363 0.009273 -0.000427 5 C 0.004295 -0.043431 0.357943 -0.042899 -0.000058 0.000027 6 H -0.005013 -0.000181 -0.005254 0.003552 -0.000159 0.000003 7 H 0.593197 0.000019 -0.000185 -0.038965 -0.008463 0.000094 8 H 0.000019 0.598140 -0.005265 0.005739 -0.000184 0.000002 9 H -0.000185 -0.005265 0.586693 0.000980 0.000009 0.000000 10 C -0.038965 0.005739 0.000980 4.818175 0.317865 -0.027450 11 C -0.008463 -0.000184 0.000009 0.317865 5.071350 0.345143 12 H 0.000094 0.000002 0.000000 -0.027450 0.345143 0.586975 13 H 0.006099 0.000003 0.000000 -0.040004 0.376381 -0.037993 14 C -0.000187 -0.009833 -0.000181 -0.081144 -0.032011 -0.001282 15 H 0.000003 0.006295 -0.000009 0.003540 0.000375 0.000023 16 H -0.000001 0.000142 0.000002 -0.002525 0.001639 0.004101 17 S -0.000006 0.000094 0.000000 -0.005487 0.003511 -0.001606 18 O 0.000054 0.000012 0.000000 -0.052016 0.185394 -0.040411 19 O 0.000000 0.000001 0.000000 0.000281 -0.001544 0.008102 13 14 15 16 17 18 1 C 0.000147 -0.000214 0.000017 0.000042 -0.000049 -0.000052 2 C -0.004100 0.011268 -0.000189 -0.000105 0.000318 0.000338 3 C 0.004941 0.251770 -0.018829 -0.020636 -0.020725 0.003770 4 C -0.000064 -0.053919 -0.004331 -0.002706 -0.001995 0.000613 5 C -0.000011 0.006907 0.000061 -0.000121 0.000001 -0.000014 6 H -0.000005 0.000010 0.000000 0.000000 0.000001 0.000001 7 H 0.006099 -0.000187 0.000003 -0.000001 -0.000006 0.000054 8 H 0.000003 -0.009833 0.006295 0.000142 0.000094 0.000012 9 H 0.000000 -0.000181 -0.000009 0.000002 0.000000 0.000000 10 C -0.040004 -0.081144 0.003540 -0.002525 -0.005487 -0.052016 11 C 0.376381 -0.032011 0.000375 0.001639 0.003511 0.185394 12 H -0.037993 -0.001282 0.000023 0.004101 -0.001606 -0.040411 13 H 0.546295 0.000166 0.000005 -0.000096 0.001551 -0.027347 14 C 0.000166 5.805195 0.334834 0.328366 0.116214 -0.016294 15 H 0.000005 0.334834 0.523041 -0.021319 -0.015727 0.001134 16 H -0.000096 0.328366 -0.021319 0.515935 -0.028604 -0.001955 17 S 0.001551 0.116214 -0.015727 -0.028604 14.670259 0.028502 18 O -0.027347 -0.016294 0.001134 -0.001955 0.028502 8.487444 19 O -0.000076 -0.049651 0.001720 0.009082 0.320043 -0.033057 19 1 C 0.000000 2 C -0.000003 3 C 0.001496 4 C -0.000040 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C 0.000281 11 C -0.001544 12 H 0.008102 13 H -0.000076 14 C -0.049651 15 H 0.001720 16 H 0.009082 17 S 0.320043 18 O -0.033057 19 O 8.327399 Mulliken charges: 1 1 C -0.126764 2 C -0.185295 3 C 0.143586 4 C -0.180669 5 C -0.125235 6 H 0.137345 7 H 0.134476 8 H 0.132376 9 H 0.137277 10 C 0.133537 11 C -0.160456 12 H 0.173771 13 H 0.174108 14 C -0.610014 15 H 0.189357 16 H 0.218759 17 S 0.933708 18 O -0.536114 19 O -0.583752 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010581 2 C -0.050819 3 C 0.143586 4 C -0.048293 5 C 0.012042 10 C 0.133537 11 C 0.187423 14 C -0.201898 17 S 0.933708 18 O -0.536114 19 O -0.583752 Electronic spatial extent (au): = 1953.4815 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2888 YY= -61.8847 ZZ= -72.7900 XY= -1.6062 XZ= -1.5160 YZ= 2.4155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3010 YY= 9.1031 ZZ= -1.8021 XY= -1.6062 XZ= -1.5160 YZ= 2.4155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6605 YYY= 2.4515 ZZZ= 1.0677 XYY= 1.3617 XXY= 0.4845 XXZ= -16.7005 XZZ= 12.3936 YZZ= 0.6004 YYZ= 1.3434 XYZ= 1.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1284 YYYY= -498.1393 ZZZZ= -145.5522 XXXY= 9.6356 XXXZ= -27.4278 YYYX= -5.1395 YYYZ= 4.5184 ZZZX= 3.0884 ZZZY= -2.8244 XXYY= -377.1329 XXZZ= -356.0603 YYZZ= -121.3743 XXYZ= 7.5500 YYXZ= 5.1132 ZZXY= -0.2174 N-N= 6.993404425393D+02 E-N=-3.415294634923D+03 KE= 8.525936309785D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.024463 120.980537 2 O -19.184116 29.027286 3 O -19.127718 29.029685 4 O -10.255380 15.887116 5 O -10.224311 15.883261 6 O -10.216260 15.880849 7 O -10.209610 15.880432 8 O -10.205347 15.878922 9 O -10.204806 15.878818 10 O -10.203711 15.877465 11 O -10.203149 15.887458 12 O -8.065709 18.515188 13 O -6.031308 17.505905 14 O -6.028353 17.511653 15 O -6.022805 17.525252 16 O -1.070906 2.520197 17 O -1.000785 2.768802 18 O -0.874712 1.517263 19 O -0.797828 1.583179 20 O -0.783080 1.683312 21 O -0.740239 1.846124 22 O -0.688338 1.616176 23 O -0.641827 2.121349 24 O -0.617639 1.418684 25 O -0.571830 1.737237 26 O -0.528588 1.246740 27 O -0.506599 1.295188 28 O -0.502999 1.517034 29 O -0.469936 1.483788 30 O -0.452890 1.626047 31 O -0.444494 1.406979 32 O -0.438955 1.480605 33 O -0.427069 1.453318 34 O -0.422471 1.656086 35 O -0.394309 1.659015 36 O -0.373651 1.534870 37 O -0.365980 1.203457 38 O -0.358620 1.804628 39 O -0.349297 1.827637 40 O -0.304091 2.173961 41 O -0.292836 2.223015 42 O -0.266930 1.418372 43 O -0.258675 1.312291 44 O -0.240837 2.011637 45 V -0.023577 1.491671 46 V -0.018080 1.531667 47 V 0.009024 2.424119 48 V 0.043475 1.953022 49 V 0.081580 1.320834 50 V 0.085755 1.946757 51 V 0.100049 1.191035 52 V 0.111532 1.007849 53 V 0.124729 1.522546 54 V 0.138707 1.567610 55 V 0.152527 1.313518 56 V 0.159947 1.279297 57 V 0.177649 1.508089 58 V 0.187902 1.275892 59 V 0.215266 1.634704 60 V 0.230138 1.902261 61 V 0.249660 1.889118 62 V 0.299242 1.813414 63 V 0.304697 1.603798 64 V 0.323986 1.730060 65 V 0.325998 1.710901 66 V 0.343381 1.853410 67 V 0.362937 2.168666 68 V 0.409585 2.855980 69 V 0.430170 1.982936 70 V 0.469525 1.901661 71 V 0.496077 2.024769 72 V 0.503285 2.463335 73 V 0.511598 2.048242 74 V 0.519297 1.996852 75 V 0.547481 1.927658 76 V 0.552168 2.103594 77 V 0.564818 2.028881 78 V 0.574051 2.507526 79 V 0.583938 2.244207 80 V 0.599976 1.981018 81 V 0.605633 2.118885 82 V 0.616280 2.342393 83 V 0.622987 2.375991 84 V 0.634581 2.297665 85 V 0.659314 2.256365 86 V 0.690961 2.677055 87 V 0.704788 2.488641 88 V 0.716308 2.269034 89 V 0.761332 2.306696 90 V 0.797965 2.550615 91 V 0.805414 2.692694 92 V 0.809193 2.698902 93 V 0.824442 2.632648 94 V 0.825771 2.619640 95 V 0.830522 2.663262 96 V 0.848291 2.575678 97 V 0.862405 2.616831 98 V 0.880280 2.619591 99 V 0.882349 2.555136 100 V 0.901140 2.712351 101 V 0.931279 2.570268 102 V 0.937626 2.632352 103 V 0.950516 2.719466 104 V 0.960062 2.820653 105 V 0.975170 2.352431 106 V 1.015750 2.524172 107 V 1.040535 2.861833 108 V 1.069884 2.870324 109 V 1.081861 2.383117 110 V 1.088273 3.089069 111 V 1.115403 2.485849 112 V 1.145182 3.383596 113 V 1.154900 3.056788 114 V 1.166195 2.735893 115 V 1.190925 2.722243 116 V 1.214790 2.543380 117 V 1.246348 2.429142 118 V 1.282650 2.755585 119 V 1.305500 2.686713 120 V 1.385842 2.586595 121 V 1.403713 2.652633 122 V 1.424300 2.582995 123 V 1.441835 2.647212 124 V 1.465349 2.785477 125 V 1.477680 2.759911 126 V 1.489890 2.719860 127 V 1.531350 2.832324 128 V 1.631023 2.913309 129 V 1.696159 3.001813 130 V 1.725511 2.992662 131 V 1.752338 3.046107 132 V 1.777607 3.031825 133 V 1.789068 3.036705 134 V 1.805644 3.179214 135 V 1.832898 2.901163 136 V 1.856673 3.074573 137 V 1.864216 3.209942 138 V 1.881961 3.153779 139 V 1.903479 3.317207 140 V 1.904422 3.322504 141 V 1.917339 3.201112 142 V 1.933431 3.413537 143 V 1.989804 3.560209 144 V 2.021753 3.437640 145 V 2.044202 3.491365 146 V 2.058580 3.552234 147 V 2.079052 3.511287 148 V 2.093770 3.497521 149 V 2.123987 3.460550 150 V 2.143256 3.497067 151 V 2.193425 3.525554 152 V 2.227967 3.617945 153 V 2.239837 3.744214 154 V 2.273417 3.735264 155 V 2.286325 3.653981 156 V 2.296090 3.621442 157 V 2.306086 3.748658 158 V 2.323716 3.660040 159 V 2.359621 3.776652 160 V 2.438707 3.992869 161 V 2.477049 4.339293 162 V 2.514204 3.965245 163 V 2.594848 4.127935 164 V 2.636513 4.274398 165 V 2.646439 3.983175 166 V 2.719185 4.421631 167 V 2.735164 4.539909 168 V 2.758213 4.583150 169 V 2.779524 4.744852 170 V 2.785676 4.781006 171 V 2.829642 4.553814 172 V 2.934602 4.591566 173 V 3.086163 4.992437 174 V 3.399299 5.277634 175 V 3.756173 10.226060 176 V 3.955285 12.279935 177 V 4.021658 11.008458 178 V 4.077132 10.219926 179 V 4.105994 10.235009 180 V 4.126665 10.336877 181 V 4.257684 10.438517 182 V 4.285991 10.333908 183 V 4.367308 10.192115 184 V 4.432356 10.293975 185 V 4.721439 10.459148 Total kinetic energy from orbitals= 8.525936309785D+02 1|1| IMPERIAL COLLEGE-CHWS-137|FOpt|RB3LYP|6-31G(d)|C8H8O2S1|OHC15|29- Jan-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.1917592287,0 .4600278981,-0.0867535336|C,-2.0803866449,1.2812444653,0.1109177516|C, -0.6409082997,-0.6705532687,0.1684002929|C,-1.7540557782,-1.484123464, -0.0628117356|C,-3.0264188752,-0.9229099426,-0.1806900434|H,-4.1806242 217,0.8994649778,-0.1832924257|H,-2.2007919959,2.3612399549,0.15398833 91|H,-1.6258853136,-2.5615167358,-0.1363563928|H,-3.8864666081,-1.5648 952469,-0.3497808444|C,-0.8083619904,0.7239125625,0.2447904996|C,0.441 2509089,1.5508523819,0.3657579663|H,0.9380938705,1.4382733127,1.338625 1351|H,0.253497522,2.6139006,0.1979992631|C,0.7300830036,-1.2379406841 ,0.3781337501|H,0.8067171375,-2.2846159342,0.0674310352|H,1.0557409546 ,-1.1666814933,1.4236762623|S,2.1423025382,-0.3291941362,-0.4857013806 |O,1.3632111911,1.1451104766,-0.6827807654|O,3.18400183,-0.2451827239, 0.5774928263||Version=EM64W-G09RevD.01|State=1-A|HF=-858.2497916|RMSD= 8.049e-009|RMSF=2.122e-005|Dipole=-1.603027,-0.2645201,0.0658405|Quadr upole=-5.4206441,6.7616211,-1.340977,-1.2181709,-1.1365361,1.7964857|P G=C01 [X(C8H8O2S1)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 6 minutes 24.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 17:19:36 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1917592287,0.4600278981,-0.0867535336 C,0,-2.0803866449,1.2812444653,0.1109177516 C,0,-0.6409082997,-0.6705532687,0.1684002929 C,0,-1.7540557782,-1.484123464,-0.0628117356 C,0,-3.0264188752,-0.9229099426,-0.1806900434 H,0,-4.1806242217,0.8994649778,-0.1832924257 H,0,-2.2007919959,2.3612399549,0.1539883391 H,0,-1.6258853136,-2.5615167358,-0.1363563928 H,0,-3.8864666081,-1.5648952469,-0.3497808444 C,0,-0.8083619904,0.7239125625,0.2447904996 C,0,0.4412509089,1.5508523819,0.3657579663 H,0,0.9380938705,1.4382733127,1.3386251351 H,0,0.253497522,2.6139006,0.1979992631 C,0,0.7300830036,-1.2379406841,0.3781337501 H,0,0.8067171375,-2.2846159342,0.0674310352 H,0,1.0557409546,-1.1666814933,1.4236762623 S,0,2.1423025382,-0.3291941362,-0.4857013806 O,0,1.3632111911,1.1451104766,-0.6827807654 O,0,3.18400183,-0.2451827239,0.5774928263 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3959 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.396 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.3952 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.398 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4066 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.4985 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0865 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5033 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0982 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0925 calculate D2E/DX2 analytically ! ! R15 R(11,18) 1.454 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0945 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.8885 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4908 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.8704 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.9535 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.1685 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 120.1109 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 120.2948 calculate D2E/DX2 analytically ! ! A6 A(7,2,10) 119.5927 calculate D2E/DX2 analytically ! ! A7 A(4,3,10) 119.4149 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 122.0919 calculate D2E/DX2 analytically ! ! A9 A(10,3,14) 118.47 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3888 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.5965 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 120.0088 calculate D2E/DX2 analytically ! ! A13 A(1,5,4) 120.0446 calculate D2E/DX2 analytically ! ! A14 A(1,5,9) 120.1388 calculate D2E/DX2 analytically ! ! A15 A(4,5,9) 119.8161 calculate D2E/DX2 analytically ! ! A16 A(2,10,3) 119.9576 calculate D2E/DX2 analytically ! ! A17 A(2,10,11) 123.0815 calculate D2E/DX2 analytically ! ! A18 A(3,10,11) 116.792 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 113.0145 calculate D2E/DX2 analytically ! ! A20 A(10,11,13) 112.3368 calculate D2E/DX2 analytically ! ! A21 A(10,11,18) 108.3939 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 108.2732 calculate D2E/DX2 analytically ! ! A23 A(12,11,18) 108.867 calculate D2E/DX2 analytically ! ! A24 A(13,11,18) 105.6512 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 112.7317 calculate D2E/DX2 analytically ! ! A26 A(3,14,16) 112.3499 calculate D2E/DX2 analytically ! ! A27 A(3,14,17) 115.9729 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 108.1665 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 106.1388 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 100.5239 calculate D2E/DX2 analytically ! ! A31 A(14,17,18) 97.4247 calculate D2E/DX2 analytically ! ! A32 A(14,17,19) 102.9101 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 111.004 calculate D2E/DX2 analytically ! ! A34 A(11,18,17) 117.0385 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,7) 178.112 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,10) -1.428 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,7) -0.8908 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,10) 179.5692 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,4) 0.686 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -179.0589 calculate D2E/DX2 analytically ! ! D7 D(6,1,5,4) 179.6866 calculate D2E/DX2 analytically ! ! D8 D(6,1,5,9) -0.0583 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,3) 0.582 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,11) 175.7047 calculate D2E/DX2 analytically ! ! D11 D(7,2,10,3) -178.9604 calculate D2E/DX2 analytically ! ! D12 D(7,2,10,11) -3.8377 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -1.7415 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,8) 179.1436 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 176.4792 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,8) -2.6357 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,2) 0.9978 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,11) -174.4247 calculate D2E/DX2 analytically ! ! D19 D(14,3,10,2) -177.2874 calculate D2E/DX2 analytically ! ! D20 D(14,3,10,11) 7.29 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,15) 15.4899 calculate D2E/DX2 analytically ! ! D22 D(4,3,14,16) -107.0405 calculate D2E/DX2 analytically ! ! D23 D(4,3,14,17) 138.1277 calculate D2E/DX2 analytically ! ! D24 D(10,3,14,15) -166.2732 calculate D2E/DX2 analytically ! ! D25 D(10,3,14,16) 71.1964 calculate D2E/DX2 analytically ! ! D26 D(10,3,14,17) -43.6354 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,1) 0.9056 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,9) -179.3487 calculate D2E/DX2 analytically ! ! D29 D(8,4,5,1) -179.9832 calculate D2E/DX2 analytically ! ! D30 D(8,4,5,9) -0.2374 calculate D2E/DX2 analytically ! ! D31 D(2,10,11,12) 114.9271 calculate D2E/DX2 analytically ! ! D32 D(2,10,11,13) -7.9492 calculate D2E/DX2 analytically ! ! D33 D(2,10,11,18) -124.3086 calculate D2E/DX2 analytically ! ! D34 D(3,10,11,12) -69.8064 calculate D2E/DX2 analytically ! ! D35 D(3,10,11,13) 167.3173 calculate D2E/DX2 analytically ! ! D36 D(3,10,11,18) 50.9578 calculate D2E/DX2 analytically ! ! D37 D(10,11,18,17) -74.1178 calculate D2E/DX2 analytically ! ! D38 D(12,11,18,17) 49.1838 calculate D2E/DX2 analytically ! ! D39 D(13,11,18,17) 165.2783 calculate D2E/DX2 analytically ! ! D40 D(3,14,17,18) 21.4039 calculate D2E/DX2 analytically ! ! D41 D(3,14,17,19) 135.0265 calculate D2E/DX2 analytically ! ! D42 D(15,14,17,18) 147.4494 calculate D2E/DX2 analytically ! ! D43 D(15,14,17,19) -98.928 calculate D2E/DX2 analytically ! ! D44 D(16,14,17,18) -99.9764 calculate D2E/DX2 analytically ! ! D45 D(16,14,17,19) 13.6462 calculate D2E/DX2 analytically ! ! D46 D(14,17,18,11) 34.4299 calculate D2E/DX2 analytically ! ! D47 D(19,17,18,11) -72.5108 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.191759 0.460028 -0.086754 2 6 0 -2.080387 1.281244 0.110918 3 6 0 -0.640908 -0.670553 0.168400 4 6 0 -1.754056 -1.484123 -0.062812 5 6 0 -3.026419 -0.922910 -0.180690 6 1 0 -4.180624 0.899465 -0.183292 7 1 0 -2.200792 2.361240 0.153988 8 1 0 -1.625885 -2.561517 -0.136356 9 1 0 -3.886467 -1.564895 -0.349781 10 6 0 -0.808362 0.723913 0.244790 11 6 0 0.441251 1.550852 0.365758 12 1 0 0.938094 1.438273 1.338625 13 1 0 0.253498 2.613901 0.197999 14 6 0 0.730083 -1.237941 0.378134 15 1 0 0.806717 -2.284616 0.067431 16 1 0 1.055741 -1.166681 1.423676 17 16 0 2.142303 -0.329194 -0.485701 18 8 0 1.363211 1.145110 -0.682781 19 8 0 3.184002 -0.245183 0.577493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395930 0.000000 3 C 2.801813 2.425885 0.000000 4 C 2.418117 2.789970 1.398017 0.000000 5 C 1.395951 2.416259 2.424089 1.395623 0.000000 6 H 1.086406 2.154835 3.888217 3.403563 2.157139 7 H 2.157448 1.087540 3.409577 3.877292 3.402839 8 H 3.403550 3.877439 2.153787 1.087480 2.156036 9 H 2.156876 3.402158 3.406172 2.153149 1.086471 10 C 2.420772 1.395202 1.406560 2.421648 2.795145 11 C 3.820134 2.548782 2.478843 3.770162 4.294513 12 H 4.477092 3.262384 2.882676 4.213324 4.858072 13 H 4.073088 2.688972 3.404185 4.570787 4.838418 14 C 4.298844 3.783707 1.498511 2.534953 3.810884 15 H 4.852284 4.588313 2.170487 2.686133 4.075382 16 H 4.792582 4.189388 2.168059 3.194585 4.392886 17 S 5.406870 4.558571 2.879347 4.085867 5.211642 18 O 4.644604 3.536503 2.835073 4.124874 4.878284 19 O 6.448944 5.501042 3.870172 5.131216 6.293130 6 7 8 9 10 6 H 0.000000 7 H 2.484005 0.000000 8 H 4.302010 4.964711 0.000000 9 H 2.487432 4.302304 2.479724 0.000000 10 C 3.403855 2.151266 3.407002 3.881608 0.000000 11 C 4.699733 2.771636 4.629984 5.380429 1.503328 12 H 5.367292 3.479632 4.974724 5.928416 2.181030 13 H 4.769288 2.467653 5.516232 5.907766 2.168361 14 C 5.385049 4.646974 2.750844 4.685007 2.496690 15 H 5.922399 5.535032 2.456778 4.766344 3.419237 16 H 5.854129 4.966220 3.401527 5.265847 2.904995 17 S 6.448291 5.148797 4.393694 6.155606 3.216998 18 O 5.571709 3.857625 4.792949 5.917274 2.398651 19 O 7.491777 5.997399 5.386093 7.252103 4.121748 11 12 13 14 15 11 C 0.000000 12 H 1.098179 0.000000 13 H 1.092459 1.775331 0.000000 14 C 2.803737 2.850953 3.885391 0.000000 15 H 3.864373 3.936127 4.931386 1.094504 0.000000 16 H 2.980231 2.608997 4.054464 1.097402 1.775160 17 S 2.674534 2.811090 3.563262 1.888490 2.431752 18 O 1.453984 2.086325 2.040731 2.684273 3.554649 19 O 3.285309 2.908169 4.111718 2.654624 3.173473 16 17 18 19 16 H 0.000000 17 S 2.351111 0.000000 18 O 3.142623 1.679106 0.000000 19 O 2.468741 1.490831 2.614667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.189105 0.467268 -0.077300 2 6 0 -2.075973 1.286563 0.118429 3 6 0 -0.639976 -0.667824 0.175017 4 6 0 -1.754915 -1.479487 -0.054255 5 6 0 -3.026411 -0.916019 -0.170717 6 1 0 -4.177298 0.908455 -0.172740 7 1 0 -2.194352 2.366799 0.161082 8 1 0 -1.628807 -2.557152 -0.127394 9 1 0 -3.887855 -1.556526 -0.338302 10 6 0 -0.804786 0.726986 0.250884 11 6 0 0.446494 1.551712 0.369720 12 1 0 0.944445 1.438747 1.341976 13 1 0 0.260451 2.615010 0.201644 14 6 0 0.730262 -1.237596 0.383205 15 1 0 0.804569 -2.284575 0.072961 16 1 0 1.057461 -1.166372 1.428268 17 16 0 2.142966 -0.331887 -0.483024 18 8 0 1.366296 1.143729 -0.679844 19 8 0 3.186252 -0.249205 0.578718 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4805278 0.6709520 0.5626499 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -6.026535607301 0.883008084251 -0.146076522289 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -6.026535607301 0.883008084251 -0.146076522289 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -6.026535607301 0.883008084251 -0.146076522289 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -6.026535607301 0.883008084251 -0.146076522289 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -3.923019597389 2.431252106751 0.223798919596 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -3.923019597389 2.431252106751 0.223798919596 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -3.923019597389 2.431252106751 0.223798919596 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -3.923019597389 2.431252106751 0.223798919596 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.209378944649 -1.262003615213 0.330734578479 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.209378944649 -1.262003615213 0.330734578479 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.209378944649 -1.262003615213 0.330734578479 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.209378944649 -1.262003615213 0.330734578479 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.316308310617 -2.795825898160 -0.102526850825 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.316308310617 -2.795825898160 -0.102526850825 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.316308310617 -2.795825898160 -0.102526850825 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.316308310617 -2.795825898160 -0.102526850825 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -5.719088897537 -1.731025310268 -0.322608385066 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -5.719088897537 -1.731025310268 -0.322608385066 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -5.719088897537 -1.731025310268 -0.322608385066 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -5.719088897537 -1.731025310268 -0.322608385066 0.8000000000D+00 0.1000000000D+01 Atom H6 Shell 21 S 3 bf 76 - 76 -7.893948529176 1.716730216317 -0.326432000661 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 22 S 1 bf 77 - 77 -7.893948529176 1.716730216317 -0.326432000661 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 23 S 3 bf 78 - 78 -4.146724386005 4.472602304813 0.304401151045 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 24 S 1 bf 79 - 79 -4.146724386005 4.472602304813 0.304401151045 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 -3.077998457152 -4.832316164141 -0.240739117510 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 -3.077998457152 -4.832316164141 -0.240739117510 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 -7.346981038444 -2.941408572993 -0.639297669121 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 -7.346981038444 -2.941408572993 -0.639297669121 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.520824380104 1.373804030877 0.474102456344 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 30 SP 3 bf 85 - 88 -1.520824380104 1.373804030877 0.474102456344 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 31 SP 1 bf 89 - 92 -1.520824380104 1.373804030877 0.474102456344 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.520824380104 1.373804030877 0.474102456344 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 0.843751189109 2.932309825395 0.698670389061 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 34 SP 3 bf 100 - 103 0.843751189109 2.932309825395 0.698670389061 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 35 SP 1 bf 104 - 107 0.843751189109 2.932309825395 0.698670389061 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 0.843751189109 2.932309825395 0.698670389061 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 37 S 3 bf 114 - 114 1.784741868734 2.718838730311 2.535967843106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 38 S 1 bf 115 - 115 1.784741868734 2.718838730311 2.535967843106 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 39 S 3 bf 116 - 116 0.492180844553 4.941653252808 0.381052426341 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 40 S 1 bf 117 - 117 0.492180844553 4.941653252808 0.381052426341 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 41 S 6 bf 118 - 118 1.379994694309 -2.338717980110 0.724151680250 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C14 Shell 42 SP 3 bf 119 - 122 1.379994694309 -2.338717980110 0.724151680250 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C14 Shell 43 SP 1 bf 123 - 126 1.379994694309 -2.338717980110 0.724151680250 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 44 D 1 bf 127 - 132 1.379994694309 -2.338717980110 0.724151680250 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 45 S 3 bf 133 - 133 1.520415580659 -4.317221888541 0.137876386967 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 46 S 1 bf 134 - 134 1.520415580659 -4.317221888541 0.137876386967 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 47 S 3 bf 135 - 135 1.998311792990 -2.204122765858 2.699035528012 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 48 S 1 bf 136 - 136 1.998311792990 -2.204122765858 2.699035528012 0.1612777588D+00 0.1000000000D+01 Atom S17 Shell 49 S 6 bf 137 - 137 4.049619115341 -0.627175358598 -0.912783477761 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 Atom S17 Shell 50 SP 6 bf 138 - 141 4.049619115341 -0.627175358598 -0.912783477761 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 Atom S17 Shell 51 SP 3 bf 142 - 145 4.049619115341 -0.627175358598 -0.912783477761 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 Atom S17 Shell 52 SP 1 bf 146 - 149 4.049619115341 -0.627175358598 -0.912783477761 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 Atom S17 Shell 53 D 1 bf 150 - 155 4.049619115341 -0.627175358598 -0.912783477761 0.6500000000D+00 0.1000000000D+01 Atom O18 Shell 54 S 6 bf 156 - 156 2.581925722572 2.161335444417 -1.284718497780 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O18 Shell 55 SP 3 bf 157 - 160 2.581925722572 2.161335444417 -1.284718497780 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O18 Shell 56 SP 1 bf 161 - 164 2.581925722572 2.161335444417 -1.284718497780 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O18 Shell 57 D 1 bf 165 - 170 2.581925722572 2.161335444417 -1.284718497780 0.8000000000D+00 0.1000000000D+01 Atom O19 Shell 58 S 6 bf 171 - 171 6.021143727859 -0.470930048953 1.093617685619 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 59 SP 3 bf 172 - 175 6.021143727859 -0.470930048953 1.093617685619 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 60 SP 1 bf 176 - 179 6.021143727859 -0.470930048953 1.093617685619 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 61 D 1 bf 180 - 185 6.021143727859 -0.470930048953 1.093617685619 0.8000000000D+00 0.1000000000D+01 There are 185 symmetry adapted cartesian basis functions of A symmetry. There are 185 symmetry adapted basis functions of A symmetry. 185 basis functions, 364 primitive gaussians, 185 cartesian basis functions 44 alpha electrons 44 beta electrons nuclear repulsion energy 699.3404425393 Hartrees. NAtoms= 19 NActive= 19 NUniq= 19 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 185 RedAO= T EigKep= 4.12D-04 NBF= 185 NBsUse= 185 1.00D-06 EigRej= -1.00D+00 NBFU= 185 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ohc15\Desktop\TST\Ex3\Tutorialwork\M3_Exo_Product_Jmol_B3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=151355864. 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(RB3LYP) = -858.249791555 A.U. after 1 cycles NFock= 1 Conv=0.79D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 185 NBasis= 185 NAE= 44 NBE= 44 NFC= 0 NFV= 0 NROrb= 185 NOA= 44 NOB= 44 NVA= 141 NVB= 141 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. Keep R1 ints in memory in canonical form, NReq=151239624. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.03D-14 1.67D-09 XBig12= 1.65D+02 6.46D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.03D-14 1.67D-09 XBig12= 2.45D+01 9.28D-01. 57 vectors produced by pass 2 Test12= 1.03D-14 1.67D-09 XBig12= 2.71D-01 6.49D-02. 57 vectors produced by pass 3 Test12= 1.03D-14 1.67D-09 XBig12= 1.94D-03 4.87D-03. 57 vectors produced by pass 4 Test12= 1.03D-14 1.67D-09 XBig12= 3.97D-06 2.62D-04. 52 vectors produced by pass 5 Test12= 1.03D-14 1.67D-09 XBig12= 4.49D-09 6.28D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 1.67D-09 XBig12= 3.34D-12 1.83D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 1.67D-09 XBig12= 2.08D-15 5.53D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 347 with 60 vectors. Isotropic polarizability for W= 0.000000 100.80 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) (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) (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) (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) (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) (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 -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 Alpha occ. eigenvalues -- -10.21626 -10.20961 -10.20535 -10.20481 -10.20371 Alpha occ. eigenvalues -- -10.20315 -8.06571 -6.03131 -6.02835 -6.02281 Alpha occ. eigenvalues -- -1.07091 -1.00078 -0.87471 -0.79783 -0.78308 Alpha occ. eigenvalues -- -0.74024 -0.68834 -0.64183 -0.61764 -0.57183 Alpha occ. eigenvalues -- -0.52859 -0.50660 -0.50300 -0.46994 -0.45289 Alpha occ. eigenvalues -- -0.44449 -0.43896 -0.42707 -0.42247 -0.39431 Alpha occ. eigenvalues -- -0.37365 -0.36598 -0.35862 -0.34930 -0.30409 Alpha occ. eigenvalues -- -0.29284 -0.26693 -0.25867 -0.24084 Alpha virt. eigenvalues -- -0.02358 -0.01808 0.00902 0.04347 0.08158 Alpha virt. eigenvalues -- 0.08576 0.10005 0.11153 0.12473 0.13871 Alpha virt. eigenvalues -- 0.15253 0.15995 0.17765 0.18790 0.21527 Alpha virt. eigenvalues -- 0.23014 0.24966 0.29924 0.30470 0.32399 Alpha virt. eigenvalues -- 0.32600 0.34338 0.36294 0.40958 0.43017 Alpha virt. eigenvalues -- 0.46953 0.49608 0.50329 0.51160 0.51930 Alpha virt. eigenvalues -- 0.54748 0.55217 0.56482 0.57405 0.58394 Alpha virt. eigenvalues -- 0.59998 0.60563 0.61628 0.62299 0.63458 Alpha virt. eigenvalues -- 0.65931 0.69096 0.70479 0.71631 0.76133 Alpha virt. eigenvalues -- 0.79796 0.80541 0.80919 0.82444 0.82577 Alpha virt. eigenvalues -- 0.83052 0.84829 0.86240 0.88028 0.88235 Alpha virt. eigenvalues -- 0.90114 0.93128 0.93763 0.95052 0.96006 Alpha virt. eigenvalues -- 0.97517 1.01575 1.04054 1.06988 1.08186 Alpha virt. eigenvalues -- 1.08827 1.11540 1.14518 1.15490 1.16620 Alpha virt. eigenvalues -- 1.19092 1.21479 1.24635 1.28265 1.30550 Alpha virt. eigenvalues -- 1.38584 1.40371 1.42430 1.44183 1.46535 Alpha virt. eigenvalues -- 1.47768 1.48989 1.53135 1.63102 1.69616 Alpha virt. eigenvalues -- 1.72551 1.75234 1.77761 1.78907 1.80564 Alpha virt. eigenvalues -- 1.83290 1.85667 1.86422 1.88196 1.90348 Alpha virt. eigenvalues -- 1.90442 1.91734 1.93343 1.98980 2.02175 Alpha virt. eigenvalues -- 2.04420 2.05858 2.07905 2.09377 2.12399 Alpha virt. eigenvalues -- 2.14326 2.19342 2.22797 2.23984 2.27342 Alpha virt. eigenvalues -- 2.28632 2.29609 2.30609 2.32372 2.35962 Alpha virt. eigenvalues -- 2.43871 2.47705 2.51420 2.59485 2.63651 Alpha virt. eigenvalues -- 2.64644 2.71918 2.73516 2.75821 2.77952 Alpha virt. eigenvalues -- 2.78568 2.82964 2.93460 3.08616 3.39930 Alpha virt. eigenvalues -- 3.75617 3.95529 4.02166 4.07713 4.10599 Alpha virt. eigenvalues -- 4.12666 4.25768 4.28599 4.36731 4.43236 Alpha virt. eigenvalues -- 4.72144 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -89.02446 -19.18412 -19.12772 -10.25538 -10.22431 1 1 C 1S 0.00000 0.00000 0.00000 -0.00003 0.00001 2 2S 0.00001 0.00001 -0.00001 -0.00013 0.00003 3 2PX 0.00001 0.00002 0.00001 -0.00003 -0.00001 4 2PY 0.00000 0.00001 0.00001 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 3S 0.00004 0.00003 0.00016 0.00054 -0.00051 7 3PX -0.00004 -0.00002 0.00005 0.00055 -0.00045 8 3PY -0.00006 0.00015 -0.00006 -0.00042 0.00046 9 3PZ 0.00000 0.00005 -0.00001 0.00007 -0.00002 10 4XX 0.00000 0.00001 0.00000 0.00002 -0.00001 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00001 0.00001 0.00000 -0.00006 0.00000 13 4XY 0.00000 0.00001 0.00000 0.00001 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00002 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 C 1S 0.00000 0.00000 0.00000 -0.00003 -0.00005 17 2S 0.00001 0.00000 0.00002 -0.00004 -0.00019 18 2PX 0.00000 -0.00003 -0.00001 -0.00005 0.00001 19 2PY 0.00000 -0.00002 0.00000 -0.00006 0.00001 20 2PZ 0.00000 0.00002 -0.00001 0.00001 0.00001 21 3S -0.00001 -0.00009 -0.00043 0.00001 0.00158 22 3PX -0.00005 0.00016 -0.00012 -0.00028 0.00093 23 3PY 0.00006 0.00022 0.00020 -0.00048 -0.00041 24 3PZ -0.00003 -0.00003 0.00002 -0.00003 0.00007 25 4XX 0.00000 -0.00002 0.00000 -0.00006 0.00005 26 4YY -0.00001 -0.00001 0.00000 0.00006 -0.00002 27 4ZZ 0.00000 -0.00001 0.00001 -0.00005 -0.00007 28 4XY 0.00001 -0.00001 0.00000 -0.00008 -0.00002 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00002 30 4YZ 0.00000 -0.00001 0.00000 -0.00002 0.00001 31 3 C 1S 0.00001 0.00001 0.00000 0.00001 0.01639 32 2S 0.00009 0.00001 0.00001 -0.00008 0.00067 33 2PX -0.00001 0.00005 0.00000 -0.00003 -0.00026 34 2PY 0.00000 0.00003 0.00001 -0.00009 0.00012 35 2PZ -0.00001 0.00000 -0.00002 -0.00003 -0.00006 36 3S -0.00066 -0.00002 0.00008 -0.00081 0.00366 37 3PX -0.00019 -0.00076 -0.00001 -0.00144 0.00362 38 3PY 0.00021 -0.00011 0.00014 0.00189 -0.00160 39 3PZ 0.00005 -0.00013 0.00006 -0.00008 0.00054 40 4XX -0.00004 0.00001 -0.00002 0.00001 -0.00051 41 4YY 0.00001 0.00001 0.00002 0.00014 -0.00038 42 4ZZ 0.00002 0.00003 0.00000 -0.00005 -0.00027 43 4XY 0.00000 0.00005 0.00000 -0.00005 0.00014 44 4XZ 0.00000 0.00000 -0.00001 -0.00004 -0.00004 45 4YZ -0.00001 -0.00001 0.00000 0.00002 0.00002 46 4 C 1S 0.00000 0.00001 0.00000 -0.00003 0.00013 47 2S -0.00001 0.00005 0.00000 -0.00014 -0.00008 48 2PX 0.00000 -0.00003 -0.00001 -0.00002 -0.00005 49 2PY 0.00000 0.00000 0.00001 -0.00002 0.00005 50 2PZ 0.00000 0.00000 -0.00001 -0.00001 -0.00001 51 3S 0.00010 -0.00066 -0.00002 0.00080 0.00020 52 3PX 0.00022 -0.00002 0.00022 0.00072 0.00024 53 3PY 0.00002 -0.00041 -0.00011 0.00017 0.00020 54 3PZ 0.00002 -0.00003 0.00002 0.00012 0.00004 55 4XX 0.00001 -0.00001 0.00000 0.00002 -0.00005 56 4YY 0.00000 -0.00001 0.00000 -0.00002 0.00007 57 4ZZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 58 4XY 0.00001 -0.00001 0.00001 0.00001 0.00005 59 4XZ 0.00000 0.00000 0.00000 0.00001 0.00001 60 4YZ 0.00000 0.00000 0.00000 0.00001 0.00001 61 5 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00003 62 2S 0.00001 -0.00001 0.00000 0.00001 -0.00012 63 2PX 0.00000 0.00002 0.00001 -0.00001 -0.00003 64 2PY 0.00001 -0.00001 0.00000 -0.00002 0.00000 65 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 66 3S 0.00004 0.00035 0.00010 -0.00031 0.00093 67 3PX 0.00002 0.00011 0.00007 -0.00011 0.00056 68 3PY -0.00012 0.00010 -0.00010 -0.00047 0.00036 69 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4XX -0.00016 128 4YY 0.00658 129 4ZZ 0.00445 130 4XY 0.00624 131 4XZ 0.00803 132 4YZ 0.00336 133 15 H 1S 0.52294 134 2S 0.28770 135 16 H 1S 0.51348 136 2S 0.26777 137 17 S 1S 1.99864 138 2S 1.98937 139 2PX 1.98774 140 2PY 1.98733 141 2PZ 1.99024 142 3S 1.47024 143 3PX 0.82996 144 3PY 0.76523 145 3PZ 1.04537 146 4S 0.30466 147 4PX 0.10643 148 4PY 0.14363 149 4PZ 0.20515 150 5XX 0.02558 151 5YY 0.01312 152 5ZZ 0.02239 153 5XY 0.08298 154 5XZ 0.06087 155 5YZ 0.03735 156 18 O 1S 1.99254 157 2S 0.91307 158 2PX 0.97959 159 2PY 0.91184 160 2PZ 0.97483 161 3S 0.99909 162 3PX 0.60439 163 3PY 0.54810 164 3PZ 0.59596 165 4XX -0.00154 166 4YY 0.00845 167 4ZZ -0.00536 168 4XY 0.00461 169 4XZ 0.00563 170 4YZ 0.00492 171 19 O 1S 1.99273 172 2S 0.92280 173 2PX 0.92853 174 2PY 0.95403 175 2PZ 0.95220 176 3S 1.03852 177 3PX 0.55715 178 3PY 0.67098 179 3PZ 0.56028 180 4XX 0.00125 181 4YY -0.01124 182 4ZZ -0.00080 183 4XY 0.00461 184 4XZ 0.00821 185 4YZ 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.866932 0.515104 -0.042340 -0.026277 0.546632 0.358012 2 C 0.515104 4.991190 -0.022022 -0.058516 -0.026824 -0.038645 3 C -0.042340 -0.022022 4.793126 0.510982 -0.019422 0.000993 4 C -0.026277 -0.058516 0.510982 4.995703 0.519275 0.004370 5 C 0.546632 -0.026824 -0.019422 0.519275 4.864060 -0.041187 6 H 0.358012 -0.038645 0.000993 0.004370 -0.041187 0.586157 7 H -0.043186 0.351971 0.005058 0.000739 0.004295 -0.005013 8 H 0.004521 0.000588 -0.041276 0.352239 -0.043431 -0.000181 9 H -0.041130 0.004365 0.003643 -0.038886 0.357943 -0.005254 10 C -0.017828 0.517632 0.532379 -0.025363 -0.042899 0.003552 11 C 0.006651 -0.059785 -0.054934 0.009273 -0.000058 -0.000159 12 H -0.000220 0.002708 -0.011560 -0.000427 0.000027 0.000003 13 H 0.000147 -0.004100 0.004941 -0.000064 -0.000011 -0.000005 14 C -0.000214 0.011268 0.251770 -0.053919 0.006907 0.000010 15 H 0.000017 -0.000189 -0.018829 -0.004331 0.000061 0.000000 16 H 0.000042 -0.000105 -0.020636 -0.002706 -0.000121 0.000000 17 S -0.000049 0.000318 -0.020725 -0.001995 0.000001 0.000001 18 O -0.000052 0.000338 0.003770 0.000613 -0.000014 0.000001 19 O 0.000000 -0.000003 0.001496 -0.000040 0.000000 0.000000 7 8 9 10 11 12 1 C -0.043186 0.004521 -0.041130 -0.017828 0.006651 -0.000220 2 C 0.351971 0.000588 0.004365 0.517632 -0.059785 0.002708 3 C 0.005058 -0.041276 0.003643 0.532379 -0.054934 -0.011560 4 C 0.000739 0.352239 -0.038886 -0.025363 0.009273 -0.000427 5 C 0.004295 -0.043431 0.357943 -0.042899 -0.000058 0.000027 6 H -0.005013 -0.000181 -0.005254 0.003552 -0.000159 0.000003 7 H 0.593197 0.000019 -0.000185 -0.038965 -0.008463 0.000094 8 H 0.000019 0.598139 -0.005265 0.005739 -0.000184 0.000002 9 H -0.000185 -0.005265 0.586693 0.000980 0.000009 0.000000 10 C -0.038965 0.005739 0.000980 4.818176 0.317865 -0.027450 11 C -0.008463 -0.000184 0.000009 0.317865 5.071350 0.345143 12 H 0.000094 0.000002 0.000000 -0.027450 0.345143 0.586975 13 H 0.006099 0.000003 0.000000 -0.040004 0.376381 -0.037993 14 C -0.000187 -0.009833 -0.000181 -0.081144 -0.032011 -0.001282 15 H 0.000003 0.006295 -0.000009 0.003540 0.000375 0.000023 16 H -0.000001 0.000142 0.000002 -0.002525 0.001639 0.004101 17 S -0.000006 0.000094 0.000000 -0.005487 0.003511 -0.001606 18 O 0.000054 0.000012 0.000000 -0.052016 0.185394 -0.040411 19 O 0.000000 0.000001 0.000000 0.000281 -0.001544 0.008102 13 14 15 16 17 18 1 C 0.000147 -0.000214 0.000017 0.000042 -0.000049 -0.000052 2 C -0.004100 0.011268 -0.000189 -0.000105 0.000318 0.000338 3 C 0.004941 0.251770 -0.018829 -0.020636 -0.020725 0.003770 4 C -0.000064 -0.053919 -0.004331 -0.002706 -0.001995 0.000613 5 C -0.000011 0.006907 0.000061 -0.000121 0.000001 -0.000014 6 H -0.000005 0.000010 0.000000 0.000000 0.000001 0.000001 7 H 0.006099 -0.000187 0.000003 -0.000001 -0.000006 0.000054 8 H 0.000003 -0.009833 0.006295 0.000142 0.000094 0.000012 9 H 0.000000 -0.000181 -0.000009 0.000002 0.000000 0.000000 10 C -0.040004 -0.081144 0.003540 -0.002525 -0.005487 -0.052016 11 C 0.376381 -0.032011 0.000375 0.001639 0.003511 0.185394 12 H -0.037993 -0.001282 0.000023 0.004101 -0.001606 -0.040411 13 H 0.546295 0.000166 0.000005 -0.000096 0.001551 -0.027347 14 C 0.000166 5.805196 0.334834 0.328365 0.116214 -0.016294 15 H 0.000005 0.334834 0.523041 -0.021319 -0.015727 0.001134 16 H -0.000096 0.328365 -0.021319 0.515935 -0.028604 -0.001955 17 S 0.001551 0.116214 -0.015727 -0.028604 14.670258 0.028502 18 O -0.027347 -0.016294 0.001134 -0.001955 0.028502 8.487444 19 O -0.000076 -0.049651 0.001720 0.009082 0.320043 -0.033057 19 1 C 0.000000 2 C -0.000003 3 C 0.001496 4 C -0.000040 5 C 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000001 9 H 0.000000 10 C 0.000281 11 C -0.001544 12 H 0.008102 13 H -0.000076 14 C -0.049651 15 H 0.001720 16 H 0.009082 17 S 0.320043 18 O -0.033057 19 O 8.327400 Mulliken charges: 1 1 C -0.126762 2 C -0.185294 3 C 0.143586 4 C -0.180671 5 C -0.125235 6 H 0.137345 7 H 0.134475 8 H 0.132376 9 H 0.137277 10 C 0.133536 11 C -0.160456 12 H 0.173771 13 H 0.174108 14 C -0.610015 15 H 0.189357 16 H 0.218760 17 S 0.933709 18 O -0.536114 19 O -0.583753 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010583 2 C -0.050819 3 C 0.143586 4 C -0.048294 5 C 0.012042 10 C 0.133536 11 C 0.187423 14 C -0.201898 17 S 0.933709 18 O -0.536114 19 O -0.583753 APT charges: 1 1 C -0.018570 2 C -0.016422 3 C 0.008048 4 C -0.033381 5 C -0.009849 6 H 0.018510 7 H 0.019873 8 H 0.019236 9 H 0.016935 10 C -0.058256 11 C 0.466574 12 H -0.029542 13 H -0.017978 14 C -0.051856 15 H 0.005321 16 H -0.015460 17 S 1.184254 18 O -0.789700 19 O -0.697737 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000060 2 C 0.003451 3 C 0.008048 4 C -0.014145 5 C 0.007086 10 C -0.058256 11 C 0.419053 14 C -0.061995 17 S 1.184254 18 O -0.789700 19 O -0.697737 Electronic spatial extent (au): = 1953.4814 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0755 Y= -0.6648 Z= 0.1732 Tot= 4.1330 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.2888 YY= -61.8847 ZZ= -72.7900 XY= -1.6062 XZ= -1.5160 YZ= 2.4155 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3009 YY= 9.1031 ZZ= -1.8022 XY= -1.6062 XZ= -1.5160 YZ= 2.4155 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -50.6607 YYY= 2.4515 ZZZ= 1.0677 XYY= 1.3617 XXY= 0.4846 XXZ= -16.7005 XZZ= 12.3936 YZZ= 0.6004 YYZ= 1.3434 XYZ= 1.6471 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1900.1277 YYYY= -498.1391 ZZZZ= -145.5521 XXXY= 9.6355 XXXZ= -27.4278 YYYX= -5.1395 YYYZ= 4.5184 ZZZX= 3.0884 ZZZY= -2.8244 XXYY= -377.1329 XXZZ= -356.0602 YYZZ= -121.3743 XXYZ= 7.5500 YYXZ= 5.1132 ZZXY= -0.2174 N-N= 6.993404425393D+02 E-N=-3.415294649041D+03 KE= 8.525936346420D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -89.024463 120.980537 2 O -19.184117 29.027286 3 O -19.127718 29.029685 4 O -10.255380 15.887116 5 O -10.224311 15.883261 6 O -10.216261 15.880849 7 O -10.209611 15.880432 8 O -10.205347 15.878922 9 O -10.204806 15.878818 10 O -10.203711 15.877465 11 O -10.203148 15.887456 12 O -8.065709 18.515188 13 O -6.031308 17.505905 14 O -6.028353 17.511652 15 O -6.022805 17.525252 16 O -1.070906 2.520197 17 O -1.000785 2.768802 18 O -0.874712 1.517263 19 O -0.797828 1.583179 20 O -0.783080 1.683312 21 O -0.740239 1.846124 22 O -0.688338 1.616176 23 O -0.641827 2.121349 24 O -0.617639 1.418684 25 O -0.571830 1.737237 26 O -0.528588 1.246741 27 O -0.506599 1.295188 28 O -0.502999 1.517033 29 O -0.469936 1.483788 30 O -0.452890 1.626047 31 O -0.444494 1.406979 32 O -0.438955 1.480607 33 O -0.427069 1.453316 34 O -0.422471 1.656089 35 O -0.394309 1.659015 36 O -0.373651 1.534870 37 O -0.365980 1.203458 38 O -0.358620 1.804628 39 O -0.349297 1.827636 40 O -0.304091 2.173961 41 O -0.292836 2.223015 42 O -0.266930 1.418373 43 O -0.258675 1.312291 44 O -0.240837 2.011636 45 V -0.023577 1.491672 46 V -0.018080 1.531667 47 V 0.009024 2.424120 48 V 0.043475 1.953023 49 V 0.081580 1.320841 50 V 0.085755 1.946751 51 V 0.100048 1.191035 52 V 0.111532 1.007849 53 V 0.124729 1.522545 54 V 0.138707 1.567611 55 V 0.152527 1.313519 56 V 0.159947 1.279296 57 V 0.177649 1.508089 58 V 0.187902 1.275892 59 V 0.215266 1.634704 60 V 0.230138 1.902261 61 V 0.249660 1.889119 62 V 0.299242 1.813414 63 V 0.304697 1.603798 64 V 0.323986 1.730063 65 V 0.325998 1.710898 66 V 0.343380 1.853411 67 V 0.362937 2.168667 68 V 0.409585 2.855979 69 V 0.430170 1.982936 70 V 0.469525 1.901660 71 V 0.496077 2.024773 72 V 0.503285 2.463331 73 V 0.511598 2.048242 74 V 0.519297 1.996852 75 V 0.547480 1.927658 76 V 0.552168 2.103593 77 V 0.564818 2.028882 78 V 0.574051 2.507526 79 V 0.583938 2.244208 80 V 0.599976 1.981017 81 V 0.605633 2.118884 82 V 0.616280 2.342395 83 V 0.622987 2.375991 84 V 0.634581 2.297664 85 V 0.659314 2.256366 86 V 0.690961 2.677055 87 V 0.704788 2.488641 88 V 0.716308 2.269034 89 V 0.761332 2.306696 90 V 0.797965 2.550616 91 V 0.805414 2.692690 92 V 0.809193 2.698904 93 V 0.824442 2.632645 94 V 0.825771 2.619642 95 V 0.830522 2.663263 96 V 0.848291 2.575679 97 V 0.862405 2.616830 98 V 0.880280 2.619588 99 V 0.882349 2.555140 100 V 0.901140 2.712350 101 V 0.931279 2.570268 102 V 0.937626 2.632352 103 V 0.950516 2.719466 104 V 0.960062 2.820653 105 V 0.975170 2.352431 106 V 1.015750 2.524172 107 V 1.040535 2.861833 108 V 1.069884 2.870325 109 V 1.081861 2.383116 110 V 1.088273 3.089068 111 V 1.115403 2.485849 112 V 1.145182 3.383595 113 V 1.154900 3.056792 114 V 1.166195 2.735889 115 V 1.190925 2.722243 116 V 1.214789 2.543380 117 V 1.246348 2.429142 118 V 1.282650 2.755585 119 V 1.305500 2.686713 120 V 1.385842 2.586595 121 V 1.403713 2.652633 122 V 1.424300 2.582995 123 V 1.441835 2.647212 124 V 1.465349 2.785478 125 V 1.477680 2.759910 126 V 1.489890 2.719859 127 V 1.531350 2.832324 128 V 1.631023 2.913309 129 V 1.696159 3.001813 130 V 1.725511 2.992662 131 V 1.752337 3.046107 132 V 1.777607 3.031825 133 V 1.789068 3.036705 134 V 1.805643 3.179214 135 V 1.832898 2.901163 136 V 1.856673 3.074574 137 V 1.864216 3.209942 138 V 1.881960 3.153779 139 V 1.903479 3.317197 140 V 1.904422 3.322514 141 V 1.917339 3.201112 142 V 1.933431 3.413537 143 V 1.989804 3.560209 144 V 2.021753 3.437640 145 V 2.044202 3.491364 146 V 2.058580 3.552234 147 V 2.079051 3.511287 148 V 2.093770 3.497521 149 V 2.123987 3.460550 150 V 2.143256 3.497067 151 V 2.193425 3.525554 152 V 2.227967 3.617945 153 V 2.239837 3.744214 154 V 2.273417 3.735264 155 V 2.286324 3.653981 156 V 2.296089 3.621442 157 V 2.306086 3.748658 158 V 2.323716 3.660040 159 V 2.359621 3.776652 160 V 2.438707 3.992868 161 V 2.477049 4.339293 162 V 2.514203 3.965245 163 V 2.594848 4.127935 164 V 2.636513 4.274398 165 V 2.646439 3.983175 166 V 2.719185 4.421631 167 V 2.735164 4.539909 168 V 2.758213 4.583150 169 V 2.779524 4.744853 170 V 2.785676 4.781005 171 V 2.829642 4.553814 172 V 2.934602 4.591566 173 V 3.086163 4.992437 174 V 3.399299 5.277634 175 V 3.756173 10.226060 176 V 3.955285 12.279934 177 V 4.021657 11.008458 178 V 4.077132 10.219926 179 V 4.105994 10.235009 180 V 4.126665 10.336877 181 V 4.257683 10.438518 182 V 4.285991 10.333908 183 V 4.367307 10.192114 184 V 4.432356 10.293975 185 V 4.721439 10.459148 Total kinetic energy from orbitals= 8.525936346420D+02 Exact polarizability: 142.300 -1.843 106.027 7.087 2.693 54.058 Approx polarizability: 218.174 -3.506 183.345 18.177 2.041 90.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1058 -3.2998 -0.0027 -0.0020 -0.0019 3.1926 Low frequencies --- 64.3183 131.6720 175.2228 Diagonal vibrational polarizability: 23.6772042 11.8478880 17.2645591 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 -- 64.3182 131.6719 175.2228 Red. masses -- 5.7659 6.4327 3.3512 Frc consts -- 0.0141 0.0657 0.0606 IR Inten -- 3.2498 2.4571 1.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.20 -0.08 -0.07 0.08 -0.05 -0.05 0.16 2 6 0.02 0.00 0.10 -0.08 -0.01 -0.15 -0.08 0.00 0.15 3 6 0.00 -0.03 -0.15 -0.02 0.04 -0.15 0.01 0.07 -0.07 4 6 -0.04 0.01 -0.07 -0.03 -0.02 0.08 0.06 0.03 -0.19 5 6 -0.05 0.03 0.11 -0.06 -0.07 0.23 0.03 -0.03 -0.10 6 1 -0.02 0.05 0.34 -0.11 -0.10 0.17 -0.09 -0.10 0.32 7 1 0.05 0.00 0.16 -0.11 -0.02 -0.22 -0.15 -0.02 0.28 8 1 -0.07 0.01 -0.13 0.00 -0.02 0.18 0.13 0.05 -0.30 9 1 -0.08 0.05 0.18 -0.07 -0.12 0.45 0.06 -0.05 -0.17 10 6 0.03 -0.03 -0.07 -0.05 0.04 -0.22 -0.03 0.06 -0.03 11 6 0.04 -0.03 -0.14 -0.09 0.09 -0.06 -0.03 0.09 -0.13 12 1 0.08 0.00 -0.16 -0.32 0.15 0.07 -0.06 0.25 -0.09 13 1 0.03 -0.03 -0.17 -0.11 0.07 -0.12 -0.04 0.06 -0.30 14 6 -0.01 -0.11 -0.23 -0.01 0.06 -0.14 -0.01 0.11 0.12 15 1 -0.05 -0.05 -0.45 0.01 0.07 -0.18 0.02 0.04 0.35 16 1 -0.07 -0.35 -0.20 -0.07 0.00 -0.12 -0.10 0.32 0.14 17 16 0.09 0.01 0.05 0.06 0.05 0.01 0.00 -0.06 0.04 18 8 0.00 -0.07 -0.16 0.19 0.16 0.18 0.02 -0.04 -0.03 19 8 -0.16 0.16 0.28 0.06 -0.28 0.03 0.06 -0.07 -0.01 4 5 6 A A A Frequencies -- 258.7627 302.7422 346.3951 Red. masses -- 5.1966 3.1325 4.0181 Frc consts -- 0.2050 0.1692 0.2841 IR Inten -- 4.0562 0.6274 3.5682 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 -0.07 -0.07 0.03 -0.07 -0.08 -0.06 -0.06 2 6 0.01 -0.01 0.07 -0.07 -0.01 0.09 -0.16 0.07 -0.03 3 6 0.07 0.08 0.13 -0.03 -0.01 0.10 0.00 0.18 -0.03 4 6 0.14 0.02 0.09 -0.07 0.03 0.09 0.09 0.08 0.03 5 6 0.14 -0.07 -0.06 -0.05 0.03 -0.08 0.03 -0.06 0.05 6 1 0.08 -0.12 -0.20 -0.04 0.05 -0.19 -0.12 -0.16 -0.11 7 1 -0.07 -0.02 0.05 -0.05 -0.01 0.10 -0.28 0.05 -0.05 8 1 0.24 0.03 0.09 -0.09 0.02 0.09 0.20 0.09 0.05 9 1 0.19 -0.10 -0.18 -0.02 0.03 -0.21 0.09 -0.15 0.11 10 6 0.05 0.08 0.13 -0.05 -0.01 0.09 -0.10 0.16 0.04 11 6 0.01 0.18 -0.07 -0.09 0.09 -0.10 0.05 -0.08 0.13 12 1 0.10 0.39 -0.09 -0.10 0.39 -0.05 0.10 -0.44 0.06 13 1 -0.07 0.14 -0.26 -0.18 0.03 -0.39 0.34 0.01 0.38 14 6 0.03 -0.02 -0.10 0.00 -0.10 -0.09 0.00 0.10 -0.10 15 1 -0.09 0.04 -0.31 -0.09 -0.02 -0.40 -0.16 0.10 -0.13 16 1 0.18 -0.23 -0.13 0.03 -0.44 -0.07 0.00 -0.01 -0.09 17 16 -0.09 0.01 -0.04 0.09 0.00 0.04 0.10 -0.04 -0.01 18 8 -0.04 0.06 -0.07 -0.01 -0.05 0.02 -0.13 -0.15 -0.05 19 8 -0.22 -0.23 0.12 0.18 0.01 -0.05 0.05 -0.04 0.04 7 8 9 A A A Frequencies -- 358.7448 403.3368 461.1780 Red. masses -- 4.1158 5.3142 4.0980 Frc consts -- 0.3121 0.5094 0.5135 IR Inten -- 6.9818 5.6607 4.9660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.05 -0.04 -0.09 -0.06 -0.09 -0.06 0.13 2 6 -0.02 -0.03 0.12 -0.10 -0.03 0.19 -0.03 -0.03 -0.18 3 6 -0.06 -0.08 0.04 -0.07 0.08 -0.01 -0.09 0.01 0.29 4 6 -0.12 -0.05 0.10 -0.05 -0.01 0.18 -0.04 0.03 -0.15 5 6 -0.08 0.03 -0.08 -0.03 -0.08 -0.13 -0.09 -0.05 -0.02 6 1 -0.01 0.09 -0.12 -0.04 -0.09 -0.13 -0.09 -0.05 0.22 7 1 0.02 -0.03 0.22 -0.24 -0.05 0.41 -0.06 -0.02 -0.51 8 1 -0.19 -0.07 0.17 0.02 -0.02 0.40 0.05 0.07 -0.49 9 1 -0.09 0.08 -0.19 0.01 -0.10 -0.28 -0.06 -0.07 -0.12 10 6 -0.03 -0.08 0.02 0.01 0.08 -0.08 -0.01 0.03 0.13 11 6 0.00 -0.10 -0.04 0.15 -0.03 -0.02 0.10 -0.01 -0.01 12 1 0.07 -0.20 -0.09 0.04 -0.21 0.02 0.16 -0.06 -0.05 13 1 -0.02 -0.09 0.10 0.28 0.01 0.11 0.12 0.01 0.05 14 6 0.04 0.14 0.05 -0.10 0.03 -0.03 -0.07 -0.04 0.06 15 1 0.21 0.05 0.41 -0.17 0.03 -0.05 -0.17 0.01 -0.11 16 1 0.11 0.55 0.00 -0.08 0.00 -0.03 0.15 -0.19 0.00 17 16 0.13 0.10 -0.07 -0.02 -0.10 -0.04 0.05 0.02 -0.05 18 8 0.00 0.04 -0.13 0.30 0.08 0.06 0.14 0.07 -0.06 19 8 -0.03 -0.16 0.12 -0.07 0.17 -0.03 -0.02 0.00 0.02 10 11 12 A A A Frequencies -- 484.7674 513.7275 602.8646 Red. masses -- 3.8405 3.9180 5.7490 Frc consts -- 0.5317 0.6092 1.2311 IR Inten -- 13.4928 0.3860 10.2318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.03 -0.06 0.05 0.17 0.27 -0.02 0.11 2 6 -0.03 0.01 -0.02 -0.05 0.07 -0.06 0.09 0.20 -0.02 3 6 0.04 -0.01 0.01 0.07 -0.01 0.15 -0.22 0.01 0.07 4 6 0.02 0.03 -0.04 0.08 0.03 0.11 -0.01 -0.25 0.03 5 6 0.00 0.04 0.06 0.13 0.10 -0.17 0.13 -0.06 -0.05 6 1 -0.03 0.03 -0.11 -0.13 -0.05 0.40 0.22 -0.14 0.08 7 1 0.02 0.02 -0.11 0.02 0.07 0.01 0.05 0.20 -0.18 8 1 -0.01 0.04 -0.13 0.00 0.02 0.17 0.11 -0.23 -0.07 9 1 0.02 0.01 0.10 0.19 0.07 -0.37 -0.02 0.19 -0.21 10 6 -0.05 -0.02 0.11 -0.06 -0.01 -0.24 -0.06 0.02 0.03 11 6 -0.10 0.04 0.03 -0.12 -0.10 -0.02 -0.05 -0.09 -0.05 12 1 -0.20 0.41 0.12 -0.29 -0.33 0.04 -0.11 0.10 0.00 13 1 -0.16 -0.04 -0.38 0.01 -0.05 0.15 -0.07 -0.12 -0.25 14 6 0.08 0.02 -0.04 0.10 -0.07 0.03 -0.21 0.19 -0.13 15 1 0.04 -0.10 0.37 0.00 -0.03 -0.13 -0.23 0.20 -0.14 16 1 0.20 0.43 -0.11 0.26 -0.22 -0.01 -0.19 0.13 -0.13 17 16 0.08 -0.08 -0.14 0.00 0.01 -0.03 0.01 0.05 0.00 18 8 0.05 -0.11 0.20 -0.02 -0.03 0.05 0.02 -0.14 0.08 19 8 -0.15 0.10 0.05 -0.05 0.00 0.01 0.02 0.01 -0.02 13 14 15 A A A Frequencies -- 616.6066 642.4460 676.8484 Red. masses -- 4.7614 5.6077 6.6087 Frc consts -- 1.0666 1.3637 1.7838 IR Inten -- 23.2996 28.2045 49.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.12 -0.11 -0.01 0.05 -0.01 0.01 -0.16 2 6 0.11 -0.11 -0.09 0.01 -0.13 -0.05 -0.07 0.03 0.12 3 6 -0.02 0.04 -0.06 0.05 0.00 0.03 0.02 0.00 0.05 4 6 -0.10 0.05 0.10 -0.05 0.08 0.04 0.06 0.05 -0.12 5 6 -0.13 -0.08 -0.17 -0.11 0.01 -0.05 0.03 -0.01 0.13 6 1 0.08 0.06 0.42 -0.05 0.12 0.01 -0.04 -0.06 -0.15 7 1 -0.03 -0.13 0.05 0.06 -0.12 -0.19 -0.13 0.02 0.36 8 1 -0.04 0.04 0.36 -0.07 0.08 -0.09 0.06 0.04 -0.05 9 1 -0.14 -0.06 -0.18 -0.04 -0.05 -0.20 0.03 -0.08 0.38 10 6 0.16 0.09 -0.09 0.05 -0.05 0.05 -0.01 0.03 -0.11 11 6 0.10 0.19 0.12 0.12 -0.07 -0.04 0.07 -0.08 -0.08 12 1 0.09 0.29 0.13 0.12 0.05 -0.03 0.00 -0.09 -0.06 13 1 0.16 0.17 -0.07 0.19 -0.09 -0.22 0.29 -0.08 -0.25 14 6 -0.09 -0.09 0.03 0.24 0.27 -0.17 -0.11 -0.19 0.19 15 1 -0.12 -0.15 0.25 0.43 0.32 -0.29 -0.18 -0.15 0.04 16 1 -0.06 0.16 0.00 0.14 0.08 -0.12 0.00 -0.24 0.15 17 16 0.05 0.06 -0.05 -0.14 0.07 0.08 -0.03 0.24 -0.04 18 8 -0.14 -0.13 0.08 0.09 -0.22 0.06 0.13 -0.26 0.07 19 8 -0.01 -0.01 0.01 -0.01 -0.01 -0.05 -0.05 -0.05 -0.03 16 17 18 A A A Frequencies -- 756.8393 766.2423 779.7025 Red. masses -- 4.3878 1.5356 2.4542 Frc consts -- 1.4808 0.5312 0.8791 IR Inten -- 8.5836 31.5014 11.6153 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.11 -0.01 -0.02 0.07 0.01 0.00 -0.04 2 6 0.10 -0.08 0.12 0.03 -0.07 0.04 0.07 -0.14 -0.04 3 6 -0.05 0.05 0.24 0.03 0.04 -0.05 0.02 0.07 0.01 4 6 -0.04 0.07 -0.11 0.02 0.09 0.06 0.05 0.16 0.00 5 6 -0.13 -0.07 0.11 0.01 0.00 0.05 0.04 0.03 -0.06 6 1 0.22 0.15 -0.11 0.10 0.08 -0.53 -0.01 0.06 0.44 7 1 0.03 -0.10 0.36 0.11 -0.05 -0.39 0.12 -0.15 0.21 8 1 0.10 0.11 -0.40 0.11 0.13 -0.30 0.07 0.14 0.38 9 1 -0.16 -0.01 0.01 0.13 -0.01 -0.53 0.06 -0.13 0.45 10 6 0.08 0.03 -0.26 0.02 -0.02 -0.01 0.02 -0.08 0.08 11 6 -0.08 0.01 -0.01 -0.04 -0.05 -0.03 -0.09 -0.12 -0.03 12 1 -0.26 -0.16 0.07 -0.07 -0.09 -0.01 -0.06 -0.01 -0.03 13 1 -0.03 0.05 0.12 -0.05 -0.04 0.03 -0.25 -0.16 -0.08 14 6 0.05 0.13 -0.02 -0.09 -0.02 0.00 -0.14 0.08 -0.01 15 1 -0.08 0.18 -0.21 -0.13 -0.06 0.11 -0.27 0.10 -0.09 16 1 0.25 -0.13 -0.06 -0.15 0.09 0.01 -0.14 -0.02 0.00 17 16 0.02 -0.06 -0.01 0.00 0.02 0.00 0.01 0.00 0.00 18 8 -0.09 0.02 0.04 0.00 0.00 0.01 0.02 0.01 -0.01 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 864.8028 892.8623 901.3686 Red. masses -- 2.2768 2.1600 1.6898 Frc consts -- 1.0032 1.0145 0.8089 IR Inten -- 3.1133 8.2753 1.5561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.05 -0.07 -0.11 0.05 0.05 -0.01 0.01 0.00 2 6 -0.02 -0.08 -0.06 -0.01 -0.09 0.07 0.01 0.00 -0.08 3 6 -0.02 -0.05 0.08 -0.02 -0.04 0.03 0.01 0.02 -0.09 4 6 0.04 -0.05 0.05 0.04 -0.08 -0.10 -0.01 -0.03 0.05 5 6 0.11 0.08 0.07 0.08 0.07 0.00 -0.01 0.00 0.05 6 1 -0.18 -0.05 0.24 -0.06 0.05 -0.42 -0.01 0.02 0.05 7 1 0.02 -0.09 0.49 0.15 -0.05 -0.39 -0.04 -0.02 0.44 8 1 0.01 -0.02 -0.49 -0.15 -0.15 0.50 0.02 -0.01 -0.25 9 1 0.21 0.02 -0.19 0.08 0.03 0.17 0.03 0.05 -0.39 10 6 0.03 -0.04 -0.06 0.03 -0.04 -0.08 -0.01 -0.03 0.02 11 6 0.06 0.07 0.05 0.06 0.07 0.06 0.00 -0.01 0.05 12 1 0.12 0.11 0.03 0.06 0.13 0.06 0.05 0.16 0.04 13 1 0.04 0.05 -0.01 0.05 0.06 -0.01 -0.11 -0.06 -0.11 14 6 -0.11 0.01 -0.11 -0.06 0.11 0.04 0.01 0.08 0.14 15 1 -0.07 -0.09 0.23 -0.13 0.19 -0.26 -0.07 0.23 -0.40 16 1 -0.11 0.31 -0.13 -0.04 -0.21 0.06 -0.08 -0.46 0.20 17 16 -0.01 0.00 0.02 0.02 -0.01 -0.02 0.02 -0.01 -0.04 18 8 -0.01 -0.01 -0.02 -0.03 -0.02 0.01 0.01 -0.01 -0.01 19 8 0.03 0.01 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 22 23 24 A A A Frequencies -- 949.2670 955.1098 990.5054 Red. masses -- 2.0360 2.9375 1.2714 Frc consts -- 1.0810 1.5788 0.7349 IR Inten -- 58.3522 57.2004 0.1297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.08 -0.03 0.00 0.05 0.01 0.01 -0.09 2 6 0.01 0.01 -0.08 0.00 0.04 -0.09 0.00 0.00 0.05 3 6 0.00 -0.01 0.04 -0.02 0.02 0.03 0.00 0.00 -0.01 4 6 0.01 0.03 -0.10 0.02 0.02 -0.09 0.01 0.00 -0.05 5 6 -0.02 -0.01 0.06 0.00 -0.02 0.06 -0.01 -0.01 0.10 6 1 0.10 0.04 -0.41 -0.01 -0.02 -0.29 -0.08 -0.05 0.59 7 1 -0.09 -0.02 0.49 -0.08 0.01 0.50 0.05 0.02 -0.34 8 1 -0.08 -0.02 0.56 -0.04 -0.03 0.50 -0.05 -0.03 0.36 9 1 0.02 0.04 -0.32 0.08 -0.02 -0.34 0.08 0.05 -0.60 10 6 -0.01 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.01 11 6 -0.12 0.05 0.11 0.18 -0.13 -0.17 -0.01 0.01 0.00 12 1 -0.03 -0.01 0.04 0.11 0.09 -0.09 -0.01 -0.02 0.00 13 1 -0.09 0.04 0.08 0.04 -0.16 -0.22 0.01 0.01 0.03 14 6 0.00 -0.02 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 15 1 0.03 -0.06 0.10 0.00 -0.05 0.08 0.01 0.00 -0.01 16 1 0.07 0.13 -0.08 0.08 0.09 -0.05 0.00 0.01 0.00 17 16 -0.02 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 0.10 -0.05 -0.10 -0.14 0.10 0.14 0.00 0.00 0.00 19 8 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1020.9411 1069.2783 1126.4306 Red. masses -- 1.9287 2.2672 1.9753 Frc consts -- 1.1845 1.5273 1.4767 IR Inten -- 5.3707 0.5514 103.9149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.15 -0.13 0.01 -0.01 -0.04 0.00 2 6 -0.03 0.11 0.04 -0.08 -0.08 -0.01 0.03 0.10 0.01 3 6 0.00 0.01 0.02 -0.04 -0.03 0.00 -0.01 -0.09 0.04 4 6 0.01 0.06 0.01 -0.10 0.11 0.00 -0.01 0.11 0.00 5 6 -0.02 -0.06 -0.01 0.12 0.14 0.03 0.00 -0.04 0.00 6 1 -0.07 -0.10 -0.01 0.06 -0.38 -0.02 -0.12 -0.27 -0.05 7 1 0.02 0.13 -0.18 -0.52 -0.13 -0.11 0.24 0.13 0.07 8 1 0.11 0.07 -0.01 -0.54 0.08 -0.07 -0.10 0.10 0.03 9 1 0.05 -0.17 0.03 0.03 0.29 0.04 0.21 -0.31 0.01 10 6 0.03 -0.04 -0.10 -0.03 0.00 -0.02 0.00 -0.05 0.00 11 6 0.06 -0.11 0.15 0.04 -0.02 0.02 0.00 0.06 -0.02 12 1 0.20 0.56 0.15 0.06 0.12 0.03 -0.03 -0.07 -0.01 13 1 -0.43 -0.29 -0.40 -0.02 -0.04 -0.10 0.07 0.10 0.13 14 6 0.00 -0.01 -0.02 0.02 0.00 0.01 -0.02 0.02 -0.02 15 1 0.02 -0.03 0.04 0.15 0.02 -0.04 0.41 0.06 -0.07 16 1 0.03 0.05 -0.03 -0.04 -0.02 0.03 -0.60 -0.04 0.17 17 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.03 18 8 0.00 0.03 -0.06 -0.01 0.01 0.00 -0.01 -0.01 0.01 19 8 0.02 0.00 0.01 0.00 0.00 0.00 -0.11 -0.01 -0.10 28 29 30 A A A Frequencies -- 1149.4963 1173.0368 1196.3541 Red. masses -- 2.7827 1.5514 1.1003 Frc consts -- 2.1664 1.2578 0.9278 IR Inten -- 82.3339 25.5295 0.0515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 -0.01 0.01 0.00 0.02 0.05 0.01 2 6 -0.04 -0.10 -0.01 0.01 -0.04 0.00 -0.03 0.00 0.00 3 6 -0.02 0.08 0.03 -0.08 0.01 0.03 0.00 -0.01 0.00 4 6 0.05 -0.09 -0.01 0.04 0.00 0.00 -0.02 -0.01 0.00 5 6 -0.02 0.05 0.00 0.00 0.02 0.00 0.03 -0.05 0.00 6 1 0.16 0.39 0.05 0.05 0.15 0.02 0.24 0.56 0.08 7 1 -0.38 -0.14 -0.07 -0.07 -0.05 0.00 -0.33 -0.03 -0.05 8 1 0.35 -0.07 0.06 0.33 0.03 0.07 -0.32 -0.04 -0.05 9 1 -0.26 0.36 0.00 -0.02 0.05 0.01 0.37 -0.50 0.00 10 6 0.02 0.08 -0.01 0.00 0.04 0.00 0.00 0.01 0.00 11 6 0.00 -0.07 0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 12 1 -0.02 0.12 0.06 -0.06 0.01 0.04 0.00 0.00 0.00 13 1 -0.19 -0.12 -0.10 0.05 -0.02 -0.08 -0.01 0.00 0.00 14 6 0.05 -0.05 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 15 1 0.12 -0.09 0.13 0.69 0.04 -0.11 0.03 0.01 -0.01 16 1 -0.29 -0.01 0.08 -0.53 -0.01 0.16 -0.02 0.00 0.00 17 16 0.08 0.01 0.08 -0.03 -0.01 -0.06 0.00 0.00 0.00 18 8 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.16 -0.02 -0.16 0.07 0.01 0.09 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1212.2210 1237.9733 1248.2658 Red. masses -- 2.1719 1.5469 1.2697 Frc consts -- 1.8804 1.3968 1.1656 IR Inten -- 3.3363 9.1386 2.7254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.01 0.05 0.00 0.01 0.01 -0.01 0.00 2 6 0.08 -0.03 0.01 -0.02 -0.02 0.00 0.03 -0.03 0.00 3 6 -0.15 0.10 -0.05 -0.05 -0.04 -0.04 -0.03 0.04 0.01 4 6 -0.07 -0.04 -0.01 0.03 0.06 0.01 -0.02 -0.01 -0.01 5 6 0.08 0.01 0.01 0.00 0.01 0.00 0.02 -0.01 0.00 6 1 -0.19 -0.26 -0.04 0.13 0.19 0.03 0.02 0.02 0.01 7 1 0.26 -0.01 0.04 0.09 -0.02 0.00 0.37 0.00 0.05 8 1 -0.18 -0.04 -0.06 0.36 0.10 0.03 -0.19 -0.03 -0.01 9 1 0.28 -0.24 0.01 0.02 -0.01 0.00 0.07 -0.08 0.00 10 6 0.11 0.13 0.03 -0.12 -0.07 -0.01 -0.07 0.02 0.01 11 6 -0.05 -0.05 -0.01 0.04 0.03 0.02 0.01 -0.03 0.04 12 1 -0.15 -0.03 0.04 -0.11 0.06 0.11 -0.40 0.05 0.27 13 1 -0.24 -0.08 0.04 0.35 0.06 -0.16 0.49 -0.02 -0.39 14 6 0.01 -0.05 0.04 -0.08 -0.02 0.03 0.08 -0.01 -0.02 15 1 0.43 0.02 -0.11 0.37 0.09 -0.20 -0.26 -0.09 0.16 16 1 0.49 0.06 -0.11 0.58 0.13 -0.18 -0.21 -0.09 0.08 17 16 0.01 0.00 0.02 0.02 -0.01 0.02 0.00 0.01 0.00 18 8 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.00 0.03 -0.04 19 8 -0.03 0.00 -0.03 -0.02 0.00 -0.03 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1266.9862 1330.0626 1358.8951 Red. masses -- 2.0240 1.3791 3.6176 Frc consts -- 1.9143 1.4374 3.9359 IR Inten -- 0.3128 2.4487 2.9457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 -0.01 0.04 0.00 0.07 0.16 0.02 2 6 0.03 0.05 0.00 0.02 0.02 0.00 -0.20 -0.02 -0.03 3 6 0.16 -0.08 0.02 -0.08 -0.05 -0.02 0.11 0.21 0.04 4 6 0.05 -0.03 0.01 -0.05 0.02 -0.01 -0.15 -0.02 -0.02 5 6 -0.06 0.01 -0.01 0.01 0.03 0.00 0.10 -0.17 0.00 6 1 -0.09 -0.09 -0.02 -0.11 -0.20 -0.03 -0.04 -0.09 0.00 7 1 -0.38 0.02 -0.03 -0.49 -0.03 -0.06 0.28 0.03 0.03 8 1 -0.26 -0.07 -0.05 0.53 0.09 0.08 -0.07 -0.01 0.00 9 1 -0.14 0.10 -0.01 0.16 -0.17 0.01 -0.22 0.25 0.00 10 6 0.12 0.08 0.04 0.08 -0.07 0.03 0.08 -0.17 0.02 11 6 -0.03 -0.06 0.00 0.03 0.03 -0.01 0.08 0.04 -0.03 12 1 -0.55 -0.04 0.29 -0.41 -0.09 0.20 -0.51 -0.06 0.27 13 1 0.25 -0.06 -0.26 -0.01 0.03 0.04 -0.19 0.03 0.18 14 6 -0.13 0.03 0.00 0.06 0.02 0.00 -0.04 -0.03 0.00 15 1 0.22 0.12 -0.19 -0.27 -0.05 0.12 0.32 0.03 -0.10 16 1 0.07 0.13 -0.07 0.02 -0.12 0.02 -0.09 0.15 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 -0.01 0.02 -0.03 0.00 -0.01 -0.02 -0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1385.3493 1479.0075 1505.9753 Red. masses -- 1.5262 1.1331 2.2859 Frc consts -- 1.7258 1.4604 3.0545 IR Inten -- 5.5956 4.2680 9.1442 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.01 -0.01 -0.01 0.00 -0.12 -0.11 -0.02 2 6 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.02 0.09 0.00 3 6 0.02 0.04 0.01 0.00 -0.01 -0.01 -0.12 -0.05 -0.02 4 6 -0.08 -0.02 -0.01 0.00 0.02 0.00 0.01 0.09 0.01 5 6 0.03 -0.03 0.00 0.03 -0.02 0.00 0.14 -0.10 0.01 6 1 -0.11 -0.21 -0.03 0.04 0.10 0.01 0.15 0.55 0.06 7 1 -0.15 -0.02 -0.04 0.05 0.02 0.00 0.03 0.11 0.01 8 1 0.18 0.01 0.02 -0.03 0.02 0.00 -0.10 0.10 -0.01 9 1 0.05 -0.06 0.00 -0.07 0.11 0.00 -0.31 0.52 0.01 10 6 0.09 -0.03 -0.01 0.03 0.00 0.01 0.13 -0.05 0.01 11 6 -0.13 -0.03 0.03 0.00 0.01 0.00 -0.04 0.00 0.00 12 1 0.50 -0.03 -0.29 0.01 -0.11 -0.02 0.00 -0.03 -0.02 13 1 0.62 0.03 -0.33 -0.03 -0.02 -0.10 0.16 0.03 -0.03 14 6 0.00 0.00 0.00 -0.05 0.06 -0.04 0.05 -0.01 0.02 15 1 0.05 0.01 -0.02 0.27 -0.12 0.59 -0.20 0.04 -0.19 16 1 0.00 0.01 0.00 0.18 -0.68 -0.04 -0.01 0.20 0.02 17 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1527.5135 1536.7471 1639.2182 Red. masses -- 1.2035 2.0925 6.0297 Frc consts -- 1.6545 2.9116 9.5460 IR Inten -- 4.8722 9.9775 0.3750 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.04 0.07 0.00 0.06 0.34 0.03 2 6 -0.04 -0.01 -0.01 0.14 0.01 0.02 0.02 -0.16 -0.01 3 6 0.02 -0.04 0.00 -0.08 0.12 0.00 -0.06 -0.29 -0.03 4 6 -0.04 0.00 -0.01 0.14 0.01 0.02 0.03 0.16 0.02 5 6 0.01 0.02 0.00 -0.03 -0.07 -0.01 0.10 -0.31 -0.01 6 1 0.04 0.05 0.01 -0.16 -0.18 -0.03 -0.26 -0.37 -0.06 7 1 0.13 0.01 0.02 -0.48 -0.06 -0.06 -0.03 -0.18 -0.01 8 1 0.14 0.02 0.02 -0.49 -0.05 -0.07 -0.14 0.15 0.00 9 1 0.05 -0.02 0.00 -0.18 0.11 -0.01 -0.34 0.26 -0.02 10 6 0.02 0.04 0.00 -0.06 -0.14 -0.02 -0.10 0.27 0.00 11 6 -0.03 -0.08 -0.04 -0.01 0.00 -0.01 0.02 -0.03 0.00 12 1 -0.05 0.70 0.08 0.00 0.33 0.03 0.02 0.03 0.01 13 1 0.28 0.09 0.58 0.26 0.10 0.28 -0.18 -0.06 -0.02 14 6 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.02 0.03 0.00 15 1 -0.01 -0.01 0.07 0.15 -0.04 0.09 -0.20 0.02 -0.06 16 1 0.01 -0.09 0.00 0.05 -0.08 -0.01 0.01 0.01 0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1666.9191 3045.7406 3056.7739 Red. masses -- 6.0233 1.0677 1.0621 Frc consts -- 9.8608 5.8357 5.8470 IR Inten -- 0.8102 23.0612 5.1016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.08 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.35 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.22 0.06 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.20 -0.08 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.07 0.22 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.45 -0.06 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.41 0.06 0.06 0.00 0.00 0.00 0.00 0.01 0.00 9 1 -0.03 0.26 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.27 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.00 0.00 -0.03 -0.01 -0.06 0.00 0.00 0.00 12 1 0.04 0.04 0.01 0.44 -0.11 0.84 -0.02 0.01 -0.04 13 1 -0.12 -0.02 0.03 -0.06 0.27 -0.06 0.00 -0.02 0.00 14 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.03 0.03 -0.06 15 1 0.10 0.00 0.02 0.00 -0.02 -0.01 0.03 -0.44 -0.15 16 1 -0.06 0.00 0.00 0.01 0.00 0.04 0.26 0.08 0.84 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3124.7216 3132.5080 3180.1332 Red. masses -- 1.1028 1.0987 1.0864 Frc consts -- 6.3440 6.3518 6.4733 IR Inten -- 5.3739 12.0874 8.4540 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 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 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 0.01 -0.05 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.34 -0.15 0.03 7 1 0.00 0.00 0.00 0.00 -0.04 0.00 -0.06 0.55 0.02 8 1 0.01 -0.02 0.00 0.00 0.00 0.00 -0.07 0.60 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 -0.24 -0.06 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 0.02 -0.08 0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.01 -0.13 0.02 -0.23 0.00 0.00 0.00 13 1 -0.01 0.05 -0.01 -0.16 0.93 -0.16 0.00 0.02 0.00 14 6 -0.01 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.85 0.25 0.00 -0.05 -0.02 0.00 0.02 0.00 16 1 0.13 0.02 0.43 -0.01 0.00 -0.02 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 3184.3456 3197.5446 3211.4006 Red. masses -- 1.0891 1.0921 1.0972 Frc consts -- 6.5066 6.5788 6.6672 IR Inten -- 1.3917 23.8389 23.3255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.05 0.02 0.00 -0.06 0.03 -0.01 2 6 0.01 -0.06 0.00 0.00 0.03 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 0.00 -0.01 0.04 0.00 0.00 -0.02 0.00 5 6 -0.01 -0.01 0.00 0.04 0.03 0.01 -0.05 -0.04 -0.01 6 1 0.22 -0.10 0.02 0.52 -0.23 0.05 0.62 -0.28 0.06 7 1 -0.08 0.69 0.03 0.04 -0.38 -0.01 0.02 -0.23 -0.01 8 1 0.07 -0.63 -0.04 0.05 -0.40 -0.03 -0.03 0.22 0.01 9 1 0.17 0.13 0.03 -0.48 -0.35 -0.09 0.51 0.38 0.10 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 727.563402689.821803207.57425 X 0.99998 0.00025 0.00661 Y -0.00033 0.99993 0.01163 Z -0.00661 -0.01163 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11905 0.03220 0.02700 Rotational constants (GHZ): 2.48053 0.67095 0.56265 Zero-point vibrational energy 383763.0 (Joules/Mol) 91.72157 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.54 189.45 252.11 372.30 435.58 (Kelvin) 498.38 516.15 580.31 663.53 697.47 739.14 867.39 887.16 924.34 973.83 1088.92 1102.45 1121.82 1244.26 1284.63 1296.87 1365.78 1374.19 1425.11 1468.90 1538.45 1620.68 1653.87 1687.74 1721.28 1744.11 1781.17 1795.97 1822.91 1913.66 1955.14 1993.21 2127.96 2166.76 2197.75 2211.03 2358.47 2398.32 4382.14 4398.01 4495.77 4506.97 4575.50 4581.56 4600.55 4620.48 Zero-point correction= 0.146168 (Hartree/Particle) Thermal correction to Energy= 0.155081 Thermal correction to Enthalpy= 0.156025 Thermal correction to Gibbs Free Energy= 0.111747 Sum of electronic and zero-point Energies= -858.103624 Sum of electronic and thermal Energies= -858.094711 Sum of electronic and thermal Enthalpies= -858.093767 Sum of electronic and thermal Free Energies= -858.138045 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.315 35.407 93.191 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.219 Vibrational 95.537 29.445 21.708 Vibration 1 0.597 1.971 4.320 Vibration 2 0.612 1.922 2.921 Vibration 3 0.627 1.873 2.379 Vibration 4 0.668 1.748 1.670 Vibration 5 0.694 1.669 1.402 Vibration 6 0.724 1.583 1.183 Vibration 7 0.734 1.557 1.128 Vibration 8 0.769 1.463 0.950 Vibration 9 0.819 1.336 0.763 Vibration 10 0.841 1.284 0.697 Vibration 11 0.869 1.220 0.625 Vibration 12 0.961 1.026 0.445 Vibration 13 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.398288D-51 -51.399803 -118.352419 Total V=0 0.679979D+16 15.832495 36.455668 Vib (Bot) 0.518742D-65 -65.285049 -150.324380 Vib (Bot) 1 0.320897D+01 0.506366 1.165951 Vib (Bot) 2 0.154763D+01 0.189667 0.436725 Vib (Bot) 3 0.114813D+01 0.059989 0.138131 Vib (Bot) 4 0.751073D+00 -0.124318 -0.286252 Vib (Bot) 5 0.627208D+00 -0.202588 -0.466477 Vib (Bot) 6 0.533869D+00 -0.272565 -0.627605 Vib (Bot) 7 0.511349D+00 -0.291283 -0.670704 Vib (Bot) 8 0.440823D+00 -0.355736 -0.819113 Vib (Bot) 9 0.368453D+00 -0.433618 -0.998443 Vib (Bot) 10 0.343590D+00 -0.463959 -1.068305 Vib (Bot) 11 0.316005D+00 -0.500307 -1.151999 Vib (Bot) 12 0.246954D+00 -0.607384 -1.398554 Vib (Bot) 13 0.238019D+00 -0.623388 -1.435405 Vib (V=0) 0.885624D+02 1.947249 4.483707 Vib (V=0) 1 0.374769D+01 0.573764 1.321140 Vib (V=0) 2 0.212639D+01 0.327644 0.754428 Vib (V=0) 3 0.175227D+01 0.243602 0.560915 Vib (V=0) 4 0.140228D+01 0.146835 0.338100 Vib (V=0) 5 0.130212D+01 0.114650 0.263990 Vib (V=0) 6 0.123145D+01 0.090416 0.208191 Vib (V=0) 7 0.121518D+01 0.084639 0.194889 Vib (V=0) 8 0.116658D+01 0.066913 0.154074 Vib (V=0) 9 0.112109D+01 0.049642 0.114305 Vib (V=0) 10 0.110667D+01 0.044020 0.101360 Vib (V=0) 11 0.109149D+01 0.038019 0.087543 Vib (V=0) 12 0.105766D+01 0.024347 0.056060 Vib (V=0) 13 0.105376D+01 0.022743 0.052367 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.896875D+06 5.952732 13.706672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000501 -0.000004233 0.000005875 2 6 0.000008327 0.000001339 -0.000004646 3 6 0.000004042 0.000007875 0.000000021 4 6 0.000004726 -0.000007125 -0.000000319 5 6 -0.000002688 0.000001354 -0.000003173 6 1 -0.000001099 -0.000000691 0.000001101 7 1 -0.000001755 0.000000584 0.000000938 8 1 -0.000000999 0.000000007 -0.000000631 9 1 -0.000002137 0.000000951 -0.000001121 10 6 -0.000011871 -0.000001317 0.000002118 11 6 0.000056426 -0.000021451 -0.000055761 12 1 0.000001003 0.000000289 0.000008319 13 1 -0.000001187 0.000009102 0.000002860 14 6 0.000006821 -0.000007524 -0.000013094 15 1 -0.000006617 -0.000004871 0.000001534 16 1 0.000002116 -0.000001323 0.000002091 17 16 -0.000067150 -0.000011318 -0.000040967 18 8 -0.000046834 0.000033322 0.000036668 19 8 0.000059376 0.000005031 0.000058189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067150 RMS 0.000021213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083422 RMS 0.000011215 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 --- 0.00219 0.00781 0.01146 0.01686 0.01718 Eigenvalues --- 0.01865 0.02015 0.02227 0.02528 0.02731 Eigenvalues --- 0.02794 0.03651 0.04804 0.05682 0.07034 Eigenvalues --- 0.07533 0.07924 0.09468 0.09776 0.11010 Eigenvalues --- 0.11148 0.11834 0.12490 0.12732 0.13451 Eigenvalues --- 0.16033 0.16900 0.19053 0.19111 0.19367 Eigenvalues --- 0.20743 0.20859 0.21674 0.26274 0.28593 Eigenvalues --- 0.29993 0.30752 0.33349 0.33586 0.34409 Eigenvalues --- 0.34999 0.35727 0.35940 0.36025 0.36271 Eigenvalues --- 0.39566 0.41969 0.46470 0.47276 0.51028 Eigenvalues --- 0.54374 Angle between quadratic step and forces= 77.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032017 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63792 0.00001 0.00000 0.00001 0.00001 2.63794 R2 2.63796 0.00000 0.00000 -0.00001 -0.00001 2.63796 R3 2.05301 0.00000 0.00000 0.00000 0.00000 2.05301 R4 2.05515 0.00000 0.00000 0.00000 0.00000 2.05515 R5 2.63655 0.00000 0.00000 -0.00001 -0.00001 2.63654 R6 2.64187 0.00000 0.00000 0.00001 0.00001 2.64188 R7 2.65801 0.00000 0.00000 0.00000 0.00000 2.65801 R8 2.83177 0.00000 0.00000 0.00004 0.00004 2.83181 R9 2.63735 0.00000 0.00000 0.00001 0.00001 2.63735 R10 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R11 2.05313 0.00000 0.00000 0.00000 0.00000 2.05314 R12 2.84088 0.00001 0.00000 0.00008 0.00008 2.84096 R13 2.07526 0.00001 0.00000 0.00004 0.00004 2.07529 R14 2.06445 0.00001 0.00000 0.00004 0.00004 2.06448 R15 2.74763 -0.00006 0.00000 -0.00031 -0.00031 2.74733 R16 2.06831 0.00000 0.00000 0.00001 0.00001 2.06832 R17 2.07379 0.00000 0.00000 0.00001 0.00001 2.07380 R18 3.56873 -0.00001 0.00000 -0.00008 -0.00008 3.56865 R19 3.17305 0.00001 0.00000 0.00008 0.00008 3.17313 R20 2.81726 0.00008 0.00000 0.00016 0.00016 2.81742 A1 2.09213 0.00000 0.00000 0.00001 0.00001 2.09214 A2 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 A3 2.09734 0.00000 0.00000 -0.00001 -0.00001 2.09732 A4 2.09633 0.00000 0.00000 -0.00002 -0.00002 2.09631 A5 2.09954 0.00000 0.00000 0.00001 0.00001 2.09955 A6 2.08729 0.00000 0.00000 0.00001 0.00001 2.08730 A7 2.08418 0.00000 0.00000 0.00001 0.00001 2.08420 A8 2.13091 -0.00001 0.00000 -0.00012 -0.00012 2.13079 A9 2.06769 0.00000 0.00000 0.00010 0.00010 2.06779 A10 2.10118 0.00000 0.00000 0.00000 0.00000 2.10118 A11 2.08735 0.00000 0.00000 0.00001 0.00001 2.08736 A12 2.09455 0.00000 0.00000 -0.00001 -0.00001 2.09454 A13 2.09517 0.00000 0.00000 -0.00001 -0.00001 2.09516 A14 2.09682 0.00000 0.00000 -0.00001 -0.00001 2.09681 A15 2.09119 0.00000 0.00000 0.00002 0.00002 2.09121 A16 2.09365 0.00000 0.00000 -0.00002 -0.00002 2.09364 A17 2.14818 0.00000 0.00000 0.00000 0.00000 2.14818 A18 2.03841 0.00000 0.00000 0.00002 0.00002 2.03842 A19 1.97247 0.00000 0.00000 -0.00006 -0.00006 1.97241 A20 1.96065 0.00000 0.00000 -0.00005 -0.00005 1.96060 A21 1.89183 0.00000 0.00000 0.00003 0.00003 1.89186 A22 1.88972 0.00000 0.00000 -0.00007 -0.00007 1.88965 A23 1.90009 0.00000 0.00000 0.00007 0.00007 1.90016 A24 1.84396 0.00000 0.00000 0.00009 0.00009 1.84406 A25 1.96754 0.00000 0.00000 -0.00008 -0.00008 1.96746 A26 1.96088 0.00000 0.00000 -0.00002 -0.00002 1.96086 A27 2.02411 -0.00001 0.00000 0.00002 0.00002 2.02413 A28 1.88786 0.00000 0.00000 0.00000 0.00000 1.88786 A29 1.85247 0.00001 0.00000 0.00009 0.00009 1.85256 A30 1.75447 0.00000 0.00000 0.00001 0.00001 1.75448 A31 1.70038 0.00001 0.00000 0.00007 0.00007 1.70045 A32 1.79612 0.00000 0.00000 0.00001 0.00001 1.79613 A33 1.93739 0.00000 0.00000 -0.00005 -0.00005 1.93734 A34 2.04271 0.00000 0.00000 -0.00013 -0.00013 2.04258 D1 3.10864 0.00000 0.00000 -0.00003 -0.00003 3.10861 D2 -0.02492 0.00000 0.00000 -0.00010 -0.00010 -0.02502 D3 -0.01555 0.00000 0.00000 0.00001 0.00001 -0.01554 D4 3.13407 0.00000 0.00000 -0.00005 -0.00005 3.13402 D5 0.01197 0.00000 0.00000 0.00008 0.00008 0.01205 D6 -3.12517 0.00000 0.00000 0.00005 0.00005 -3.12511 D7 3.13612 0.00000 0.00000 0.00003 0.00003 3.13616 D8 -0.00102 0.00000 0.00000 0.00001 0.00001 -0.00101 D9 0.01016 0.00000 0.00000 0.00005 0.00005 0.01021 D10 3.06663 0.00000 0.00000 0.00006 0.00006 3.06668 D11 -3.12345 0.00000 0.00000 -0.00001 -0.00001 -3.12346 D12 -0.06698 0.00000 0.00000 0.00000 0.00000 -0.06698 D13 -0.03040 0.00000 0.00000 -0.00004 -0.00004 -0.03043 D14 3.12665 0.00000 0.00000 -0.00001 -0.00001 3.12663 D15 3.08014 0.00000 0.00000 -0.00013 -0.00013 3.08001 D16 -0.04600 0.00000 0.00000 -0.00011 -0.00011 -0.04611 D17 0.01741 0.00000 0.00000 0.00002 0.00002 0.01743 D18 -3.04429 0.00000 0.00000 0.00001 0.00001 -3.04428 D19 -3.09425 0.00000 0.00000 0.00011 0.00011 -3.09414 D20 0.12724 0.00000 0.00000 0.00010 0.00010 0.12734 D21 0.27035 0.00000 0.00000 0.00045 0.00045 0.27080 D22 -1.86821 0.00000 0.00000 0.00054 0.00054 -1.86767 D23 2.41078 0.00001 0.00000 0.00052 0.00052 2.41131 D24 -2.90202 0.00000 0.00000 0.00036 0.00036 -2.90166 D25 1.24261 0.00000 0.00000 0.00044 0.00044 1.24305 D26 -0.76158 0.00001 0.00000 0.00043 0.00043 -0.76116 D27 0.01581 0.00000 0.00000 -0.00001 -0.00001 0.01580 D28 -3.13022 0.00000 0.00000 0.00001 0.00001 -3.13021 D29 -3.14130 0.00000 0.00000 -0.00003 -0.00003 -3.14133 D30 -0.00414 0.00000 0.00000 -0.00001 -0.00001 -0.00415 D31 2.00586 0.00000 0.00000 -0.00025 -0.00025 2.00561 D32 -0.13874 0.00000 0.00000 -0.00007 -0.00007 -0.13881 D33 -2.16960 0.00000 0.00000 -0.00017 -0.00017 -2.16977 D34 -1.21835 0.00000 0.00000 -0.00024 -0.00024 -1.21859 D35 2.92024 0.00000 0.00000 -0.00006 -0.00006 2.92018 D36 0.88938 0.00000 0.00000 -0.00017 -0.00017 0.88922 D37 -1.29360 0.00000 0.00000 -0.00021 -0.00021 -1.29381 D38 0.85842 0.00000 0.00000 -0.00022 -0.00022 0.85820 D39 2.88465 0.00000 0.00000 -0.00022 -0.00022 2.88443 D40 0.37357 0.00000 0.00000 -0.00066 -0.00066 0.37291 D41 2.35666 0.00000 0.00000 -0.00068 -0.00068 2.35597 D42 2.57348 0.00000 0.00000 -0.00068 -0.00068 2.57280 D43 -1.72662 0.00000 0.00000 -0.00071 -0.00071 -1.72733 D44 -1.74492 0.00000 0.00000 -0.00065 -0.00065 -1.74557 D45 0.23817 0.00000 0.00000 -0.00068 -0.00068 0.23749 D46 0.60092 0.00001 0.00000 0.00056 0.00056 0.60148 D47 -1.26555 0.00000 0.00000 0.00053 0.00053 -1.26502 Item Value Threshold Converged? 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 6 minutes 20.0 seconds. File lengths (MBytes): RWF= 86 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 29 17:25:56 2018.