Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7284. 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 16-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\die ls alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------------------------------- exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2 -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.6803 0.69869 -0.04717 C -0.3075 0.69869 -0.04717 C 0.41443 1.92381 -0.04717 C -0.30344 3.14768 -0.0468 C -1.72485 3.1183 -0.04664 C -2.39636 1.92033 -0.04693 H -2.24104 -0.24766 -0.04725 H 0.25729 -0.24563 -0.04739 C 0.41956 4.37254 -0.02107 H -2.27209 4.07276 -0.04656 H -3.49599 1.89396 -0.04683 O 1.48564 4.93953 -1.63846 S 2.20165 3.71764 -1.63892 O 3.67084 3.69573 -1.61222 H 1.48951 4.36233 -0.02129 H -0.10658 5.30404 -0.00151 C 1.76911 1.95209 -0.07183 H 2.2882 2.88765 -0.08581 H 2.32151 1.03573 -0.07734 Add virtual bond connecting atoms H15 and O12 Dist= 3.24D+00. Add virtual bond connecting atoms H18 and S13 Dist= 3.33D+00. The following ModRedundant input section has been read: B 9 12 F B 13 17 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,17) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,9) 1.4226 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,10) 1.1002 estimate D2E/DX2 ! ! R12 R(6,11) 1.1 estimate D2E/DX2 ! ! R13 R(9,12) 2.0184 Frozen ! ! R14 R(9,15) 1.07 estimate D2E/DX2 ! ! R15 R(9,16) 1.07 estimate D2E/DX2 ! ! R16 R(12,13) 1.4162 estimate D2E/DX2 ! ! R17 R(12,15) 1.7171 estimate D2E/DX2 ! ! R18 R(13,14) 1.4696 estimate D2E/DX2 ! ! R19 R(13,17) 2.4 Frozen ! ! R20 R(13,18) 1.7631 estimate D2E/DX2 ! ! R21 R(17,18) 1.07 estimate D2E/DX2 ! ! R22 R(17,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,17) 121.7001 estimate D2E/DX2 ! ! A9 A(4,3,17) 119.1931 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.049 estimate D2E/DX2 ! ! A12 A(5,4,9) 121.7298 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,10) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,11) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.6457 estimate D2E/DX2 ! ! A19 A(4,9,15) 120.0 estimate D2E/DX2 ! ! A20 A(4,9,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,9,16) 120.0 estimate D2E/DX2 ! ! A22 A(13,12,15) 73.0909 estimate D2E/DX2 ! ! A23 A(12,13,14) 121.2176 estimate D2E/DX2 ! ! A24 A(12,13,18) 115.5115 estimate D2E/DX2 ! ! A25 A(14,13,18) 85.8654 estimate D2E/DX2 ! ! A26 A(9,15,12) 89.6979 estimate D2E/DX2 ! ! A27 A(3,17,18) 120.2269 estimate D2E/DX2 ! ! A28 A(3,17,19) 119.8865 estimate D2E/DX2 ! ! A29 A(18,17,19) 119.8865 estimate D2E/DX2 ! ! A30 A(13,18,17) 113.5344 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,11) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,11) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,17) -178.7744 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,17) 1.212 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 178.8147 estimate D2E/DX2 ! ! D15 D(17,3,4,5) 178.8127 estimate D2E/DX2 ! ! D16 D(17,3,4,9) -2.3631 estimate D2E/DX2 ! ! D17 D(2,3,17,18) 179.0968 estimate D2E/DX2 ! ! D18 D(2,3,17,19) -0.9032 estimate D2E/DX2 ! ! D19 D(4,3,17,18) 0.3065 estimate D2E/DX2 ! ! D20 D(4,3,17,19) -179.6935 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,10) -179.9878 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -178.7956 estimate D2E/DX2 ! ! D24 D(9,4,5,10) 1.2207 estimate D2E/DX2 ! ! D25 D(3,4,9,15) 1.1701 estimate D2E/DX2 ! ! D26 D(3,4,9,16) -178.8299 estimate D2E/DX2 ! ! D27 D(5,4,9,15) 179.9635 estimate D2E/DX2 ! ! D28 D(5,4,9,16) -0.0365 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,11) -179.999 estimate D2E/DX2 ! ! D31 D(10,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(10,5,6,11) -0.0156 estimate D2E/DX2 ! ! D33 D(4,9,15,12) 108.437 estimate D2E/DX2 ! ! D34 D(16,9,15,12) -71.563 estimate D2E/DX2 ! ! D35 D(15,12,13,14) -98.8843 estimate D2E/DX2 ! ! D36 D(15,12,13,18) 2.4072 estimate D2E/DX2 ! ! D37 D(13,12,15,9) -122.3711 estimate D2E/DX2 ! ! D38 D(12,13,18,17) 114.0436 estimate D2E/DX2 ! ! D39 D(14,13,18,17) -123.1853 estimate D2E/DX2 ! ! D40 D(3,17,18,13) -73.5568 estimate D2E/DX2 ! ! D41 D(19,17,18,13) 106.4432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 103 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.680305 0.698691 -0.047166 2 6 0 -0.307504 0.698691 -0.047166 3 6 0 0.414434 1.923812 -0.047166 4 6 0 -0.303436 3.147678 -0.046796 5 6 0 -1.724852 3.118305 -0.046642 6 6 0 -2.396357 1.920330 -0.046932 7 1 0 -2.241036 -0.247655 -0.047246 8 1 0 0.257285 -0.245631 -0.047394 9 6 0 0.419558 4.372537 -0.021071 10 1 0 -2.272093 4.072761 -0.046560 11 1 0 -3.495994 1.893963 -0.046830 12 8 0 1.485636 4.939527 -1.638462 13 16 0 2.201648 3.717635 -1.638921 14 8 0 3.670842 3.695734 -1.612217 15 1 0 1.489510 4.362335 -0.021285 16 1 0 -0.106580 5.304039 -0.001507 17 6 0 1.769115 1.952095 -0.071827 18 1 0 2.288200 2.887645 -0.085810 19 1 0 2.321515 1.035730 -0.077336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 C 4.231696 3.745190 2.448870 1.422555 2.484401 10 H 3.425575 3.904351 3.440263 2.175176 1.100209 11 H 2.173799 3.405164 3.910542 3.429902 2.153127 12 O 5.526310 4.871578 3.574106 2.990803 4.019698 13 S 5.168875 4.235983 2.990923 3.022442 4.279246 14 O 6.329805 5.221005 4.024088 4.306482 5.647828 15 H 4.844655 4.080713 2.665118 2.165802 3.446792 16 H 4.867024 4.609955 3.420450 2.165802 2.719977 17 C 3.670167 2.425691 1.355200 2.392804 3.683542 18 H 4.532334 3.395688 2.107479 2.604941 4.019866 19 H 4.016101 2.650706 2.103938 3.369216 4.550949 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 C 3.734082 5.331569 4.621093 0.000000 10 H 2.156015 4.320528 5.004624 2.708413 0.000000 11 H 1.099953 2.482226 4.320297 4.634171 2.499019 12 O 5.168983 6.582318 5.561134 2.018404 4.172045 13 S 5.187136 6.163960 4.692652 2.494429 4.761941 14 O 6.512532 7.276658 5.443841 3.682479 6.157264 15 H 4.589554 5.930401 4.769949 1.070000 3.772816 16 H 4.085906 5.948050 5.561775 1.070000 2.491489 17 C 4.165667 4.573927 2.667626 2.771718 4.563904 18 H 4.783543 5.508682 3.734102 2.387659 4.711933 19 H 4.800182 4.739710 2.429779 3.841208 5.506880 11 12 13 14 15 11 H 0.000000 12 O 6.051891 0.000000 13 S 6.190610 1.416225 0.000000 14 O 7.553830 2.514525 1.469600 0.000000 15 H 5.563161 1.717098 1.881362 2.780940 0.000000 16 H 4.808201 2.312497 3.244336 4.410209 1.853294 17 C 5.265489 3.385182 2.400000 3.004937 2.426930 18 H 5.869057 2.695377 1.763102 2.212380 1.678326 19 H 5.880552 4.286658 3.105726 3.354425 3.429529 16 17 18 19 16 H 0.000000 17 C 3.841706 0.000000 18 H 3.403092 1.070000 0.000000 19 H 4.911196 1.070000 1.852234 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 -3.097815 -0.744192 -0.387038 2 6 0 -1.964646 -1.445656 -0.057705 3 6 0 -0.780931 -0.762187 0.334475 4 6 0 -0.786407 0.655895 0.381374 5 6 0 -1.973843 1.356964 0.035274 6 6 0 -3.102818 0.671052 -0.340231 7 1 0 -4.014686 -1.270567 -0.690790 8 1 0 -1.951451 -2.545398 -0.091225 9 6 0 0.390403 1.337765 0.798307 10 1 0 -1.967648 2.456449 0.074676 11 1 0 -4.023186 1.210285 -0.608649 12 8 0 2.023443 1.332541 -0.387909 13 16 0 2.028358 -0.082893 -0.434986 14 8 0 3.222644 -0.853290 -0.060961 15 1 0 1.268755 0.782293 1.052959 16 1 0 0.397210 2.406118 0.857258 17 6 0 0.358184 -1.429296 0.640985 18 1 0 1.239682 -0.890458 0.919399 19 1 0 0.376137 -2.498522 0.604452 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3169409 0.6481863 0.5403295 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.854021338245 -1.406318799505 -0.731396646101 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.712643765557 -2.731893499588 -0.109045902684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.475746537593 -1.440324007893 0.632065568099 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.486094241406 1.239462189804 0.720692348706 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.730022450241 2.564290441178 0.066658280042 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.863475926514 1.268105311355 -0.642943161997 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.586657562699 -2.401024452064 -1.305404651035 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -3.687707926000 -4.810105146528 -0.172389655062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.737755065724 2.528010041102 1.508581235458 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 31 - 31 -3.718315662057 4.642016682804 0.141117140407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -7.602719235296 2.287106879710 -1.150179123099 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 3.823752773047 2.518137515621 -0.733041084855 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S13 Shell 13 SPD 6 bf 37 - 45 3.833042033527 -0.156644857055 -0.822003876672 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O14 Shell 14 SP 6 bf 46 - 49 6.089914421645 -1.612484357790 -0.115198781099 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 2.397600156509 1.478319365085 1.989804573525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 0.750617777871 4.546904894891 1.619982555979 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 0.676868834181 -2.700978651293 1.211286510944 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.342659300732 -1.682722021229 1.737411676221 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 0.710795214884 -4.721521903395 1.142249042640 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4524214008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.997719213092E-01 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 1.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.22698 -1.11900 -1.09581 -1.03943 -0.99240 Alpha occ. eigenvalues -- -0.89862 -0.88133 -0.78315 -0.76373 -0.72703 Alpha occ. eigenvalues -- -0.66910 -0.62564 -0.59058 -0.56759 -0.56539 Alpha occ. eigenvalues -- -0.55590 -0.53170 -0.51676 -0.51524 -0.50461 Alpha occ. eigenvalues -- -0.47763 -0.46531 -0.44577 -0.44132 -0.43103 Alpha occ. eigenvalues -- -0.40993 -0.38531 -0.35815 -0.30746 Alpha virt. eigenvalues -- -0.04746 -0.03701 0.01181 0.02517 0.03416 Alpha virt. eigenvalues -- 0.06440 0.09066 0.13747 0.13993 0.16511 Alpha virt. eigenvalues -- 0.16792 0.16951 0.17838 0.18345 0.19156 Alpha virt. eigenvalues -- 0.19805 0.20556 0.20687 0.21057 0.21505 Alpha virt. eigenvalues -- 0.21965 0.21981 0.23065 0.24653 0.25707 Alpha virt. eigenvalues -- 0.26437 0.26506 0.30400 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.22698 -1.11900 -1.09581 -1.03943 -0.99240 1 1 C 1S 0.00616 0.27506 0.05220 0.37807 -0.19535 2 1PX 0.00642 0.10330 0.01758 0.04286 -0.07669 3 1PY 0.00164 0.04433 0.00507 0.07856 0.11064 4 1PZ 0.00188 0.03334 0.00568 0.01598 -0.01966 5 2 C 1S 0.02004 0.32291 0.06452 0.15633 -0.38442 6 1PX 0.01511 0.03659 0.00730 -0.15421 -0.03114 7 1PY 0.00928 0.12006 0.01666 0.07242 -0.00845 8 1PZ 0.00417 0.01437 0.00278 -0.04472 -0.00860 9 3 C 1S 0.09269 0.44648 0.07283 -0.23287 -0.25797 10 1PX 0.04054 -0.03198 -0.00109 -0.20238 0.03304 11 1PY 0.01841 0.05735 -0.01878 0.00778 0.21247 12 1PZ 0.00659 -0.01203 -0.00156 -0.05628 0.02148 13 4 C 1S 0.09834 0.40590 0.00171 -0.14159 0.33467 14 1PX 0.04961 -0.04078 -0.03498 -0.19087 -0.00337 15 1PY -0.01366 -0.08211 -0.03114 0.05621 0.20653 16 1PZ 0.00583 -0.01638 -0.00397 -0.05668 0.00953 17 5 C 1S 0.02065 0.30123 0.02605 0.23347 0.38712 18 1PX 0.01653 0.02591 -0.01285 -0.12709 0.06374 19 1PY -0.00874 -0.11706 -0.01715 -0.07027 -0.00175 20 1PZ 0.00354 0.00384 -0.00325 -0.04203 0.02039 21 6 C 1S 0.00580 0.26687 0.04375 0.39557 0.13507 22 1PX 0.00639 0.10051 0.01139 0.05947 0.08181 23 1PY -0.00186 -0.05055 -0.01169 -0.06468 0.12536 24 1PZ 0.00172 0.02947 0.00333 0.01613 0.02998 25 7 H 1S 0.00042 0.07394 0.01541 0.13363 -0.08024 26 8 H 1S 0.00635 0.09501 0.02232 0.03409 -0.17007 27 9 C 1S 0.15988 0.18443 -0.08548 -0.24804 0.33401 28 1PX 0.04909 -0.07531 -0.03406 0.01686 -0.10294 29 1PY -0.05551 -0.06325 0.00248 0.07398 -0.00370 30 1PZ -0.02485 -0.02630 0.02233 0.00682 -0.02990 31 10 H 1S 0.00728 0.08665 0.00339 0.06936 0.17647 32 11 H 1S 0.00030 0.07065 0.01255 0.13833 0.05437 33 12 O 1S 0.52744 -0.08907 -0.45841 0.18398 -0.10001 34 1PX -0.00589 -0.03445 0.05027 0.05400 -0.03280 35 1PY -0.28235 0.04655 0.09938 -0.05824 0.03401 36 1PZ 0.03331 0.01662 0.00160 -0.04504 0.03278 37 13 S 1S 0.59001 -0.10322 0.16212 0.03937 -0.01770 38 1PX 0.09469 -0.11194 0.24993 0.11331 0.01332 39 1PY 0.20001 -0.01823 -0.36673 0.09080 -0.03933 40 1PZ 0.10653 0.00959 0.07608 -0.05888 0.02175 41 1D 0 -0.05245 0.01572 -0.00440 -0.01929 0.00503 42 1D+1 0.00841 -0.01058 0.02557 0.01134 0.00181 43 1D-1 -0.00379 0.00423 -0.02383 -0.00177 0.00331 44 1D+2 -0.05445 0.00841 0.06609 -0.02094 0.01519 45 1D-2 -0.03533 0.01446 -0.05002 -0.00737 -0.01160 46 14 O 1S 0.26034 -0.15388 0.65918 0.07660 0.07605 47 1PX -0.14475 0.04628 -0.20577 -0.00201 -0.01256 48 1PY 0.12165 -0.04563 0.10632 0.03378 0.00606 49 1PZ -0.02928 0.02433 -0.06049 -0.02553 -0.00127 50 15 H 1S 0.17145 0.07492 -0.06005 -0.14150 0.10756 51 16 H 1S 0.04871 0.05923 -0.03778 -0.07781 0.15450 52 17 C 1S 0.11426 0.22295 0.08861 -0.34518 -0.22976 53 1PX 0.01897 -0.09839 0.00984 0.03959 0.10420 54 1PY 0.05039 0.07500 0.00939 -0.08630 0.01497 55 1PZ -0.00703 -0.02744 -0.00810 0.01570 0.03269 56 18 H 1S 0.12613 0.08649 0.07268 -0.18637 -0.04673 57 19 H 1S 0.03128 0.07215 0.03730 -0.11740 -0.11507 6 7 8 9 10 O O O O O Eigenvalues -- -0.89862 -0.88133 -0.78315 -0.76373 -0.72703 1 1 C 1S 0.33157 0.24647 0.12866 -0.05737 0.24607 2 1PX 0.03922 -0.14376 -0.13230 -0.05446 -0.11815 3 1PY -0.15975 0.14929 0.19175 0.12293 -0.13919 4 1PZ 0.00677 -0.04041 -0.03453 -0.01104 -0.04099 5 2 C 1S 0.24414 -0.20002 -0.31863 -0.04137 -0.12329 6 1PX -0.20229 -0.13032 -0.01333 0.13082 -0.24149 7 1PY 0.00906 -0.02281 0.18667 -0.00684 -0.04018 8 1PZ -0.06221 -0.04305 0.00350 0.04513 -0.07452 9 3 C 1S -0.16012 -0.20329 0.16738 0.12698 -0.16332 10 1PX -0.12151 0.21050 0.07832 0.03436 0.19650 11 1PY 0.06282 -0.08998 0.32527 -0.10513 0.03817 12 1PZ -0.03097 0.05254 0.03688 0.02676 0.06967 13 4 C 1S 0.07134 -0.26999 0.22351 -0.09329 0.17758 14 1PX 0.19504 0.13117 0.07635 0.10451 -0.07163 15 1PY 0.09326 0.04322 -0.29249 -0.03655 0.17871 16 1PZ 0.06724 0.03584 0.01490 0.04127 -0.00881 17 5 C 1S -0.29887 -0.08242 -0.30116 -0.09129 0.10002 18 1PX 0.13280 -0.21144 0.03894 -0.12758 0.25219 19 1PY 0.01292 0.01870 -0.18763 0.00720 0.04769 20 1PZ 0.04270 -0.06667 0.00609 -0.03685 0.08228 21 6 C 1S -0.20126 0.36601 0.09122 0.17338 -0.19489 22 1PX -0.09011 -0.11326 -0.12416 -0.08743 0.01016 23 1PY -0.20400 -0.06530 -0.21522 0.02935 -0.14440 24 1PZ -0.03473 -0.03824 -0.04606 -0.02498 -0.00080 25 7 H 1S 0.17019 0.14423 0.07359 -0.03113 0.21968 26 8 H 1S 0.10307 -0.07428 -0.25342 -0.01363 -0.02985 27 9 C 1S 0.42539 0.13208 -0.14537 0.18357 -0.15099 28 1PX 0.00803 0.14315 -0.08261 0.06757 -0.21792 29 1PY 0.00725 -0.01017 -0.15954 0.08305 0.00549 30 1PZ 0.00225 0.03661 -0.02780 0.01955 -0.06520 31 10 H 1S -0.12303 -0.02668 -0.24706 -0.03571 0.07769 32 11 H 1S -0.09733 0.20354 0.04629 0.13321 -0.13556 33 12 O 1S -0.09339 -0.15326 0.00285 0.39208 0.26343 34 1PX -0.06744 -0.07555 0.04637 -0.03162 0.07233 35 1PY 0.04073 0.00327 -0.03195 0.26049 0.12250 36 1PZ 0.07432 0.08182 -0.06118 0.05365 -0.10798 37 13 S 1S -0.03669 0.07629 0.00772 -0.45054 -0.17785 38 1PX -0.00118 -0.13738 0.02114 0.07442 0.01559 39 1PY -0.02093 -0.07351 0.02079 0.04740 -0.01049 40 1PZ 0.03991 0.10144 -0.04441 0.00772 -0.04040 41 1D 0 0.00779 0.02011 -0.00627 -0.00738 -0.00743 42 1D+1 0.00071 -0.01404 0.00146 0.00574 -0.00159 43 1D-1 0.01115 0.00393 -0.00529 0.00934 -0.02214 44 1D+2 0.01656 0.01023 -0.00180 0.00371 -0.01303 45 1D-2 -0.01630 0.00831 0.00311 -0.01502 0.01725 46 14 O 1S 0.07040 -0.15337 0.01148 0.46071 0.15095 47 1PX 0.00005 -0.03837 0.01093 0.19553 0.07622 48 1PY 0.00172 -0.02337 0.00790 -0.09511 -0.07170 49 1PZ 0.00702 0.03815 -0.01713 0.04579 0.01830 50 15 H 1S 0.19793 0.17219 -0.08244 0.06685 -0.20364 51 16 H 1S 0.20039 0.05609 -0.16556 0.14195 -0.07145 52 17 C 1S -0.27550 0.29862 -0.13688 0.02941 0.30607 53 1PX 0.05852 0.14353 -0.04103 -0.18084 0.10865 54 1PY -0.00002 0.00890 0.16539 -0.03321 -0.08802 55 1PZ 0.02004 0.02507 -0.00201 -0.00990 0.04363 56 18 H 1S -0.08176 0.25245 -0.05745 -0.12789 0.14659 57 19 H 1S -0.12583 0.13350 -0.16160 0.02904 0.20140 11 12 13 14 15 O O O O O Eigenvalues -- -0.66910 -0.62564 -0.59058 -0.56759 -0.56539 1 1 C 1S -0.02446 0.00160 -0.18457 -0.01905 -0.04945 2 1PX 0.21182 -0.12775 0.20467 -0.00026 -0.29624 3 1PY -0.04078 -0.30422 0.06481 -0.06047 0.10548 4 1PZ 0.06197 -0.05210 0.06804 0.00084 -0.09273 5 2 C 1S 0.00926 0.08122 0.18915 0.03305 0.02291 6 1PX -0.12136 -0.14033 -0.04186 -0.00876 0.27757 7 1PY 0.15271 -0.24479 -0.20364 0.01494 -0.18243 8 1PZ -0.03782 -0.05514 -0.01773 -0.00029 0.07474 9 3 C 1S -0.07954 0.04064 -0.20546 0.05722 -0.00154 10 1PX -0.09146 0.16982 -0.11180 -0.01840 -0.19932 11 1PY 0.18585 0.13127 0.10718 0.08175 -0.04809 12 1PZ -0.03660 0.04970 -0.02367 -0.00195 -0.07228 13 4 C 1S -0.06277 0.02744 0.18288 -0.00962 0.13174 14 1PX -0.17596 0.17851 0.18222 -0.00106 -0.19895 15 1PY -0.17551 -0.13976 0.05557 -0.07732 0.09254 16 1PZ -0.09238 0.03660 0.07075 0.02040 -0.08422 17 5 C 1S 0.06967 0.08779 -0.17063 -0.03023 -0.01109 18 1PX -0.04210 -0.14349 -0.07683 -0.02864 0.30212 19 1PY -0.14384 0.26275 -0.23011 0.06913 -0.02616 20 1PZ -0.02812 -0.04083 -0.02702 0.00417 0.08182 21 6 C 1S -0.10304 -0.00644 0.19029 0.00587 0.01680 22 1PX 0.25322 -0.12577 -0.07999 -0.09056 -0.29126 23 1PY -0.01156 0.30548 0.11708 0.08304 -0.08263 24 1PZ 0.07482 -0.03122 -0.01872 -0.01956 -0.09945 25 7 H 1S -0.12397 0.17801 -0.24606 0.01091 0.13308 26 8 H 1S -0.09342 0.19091 0.23736 0.00234 0.14268 27 9 C 1S -0.12268 -0.10917 0.01505 0.00878 -0.11234 28 1PX 0.29849 0.00140 -0.24724 -0.04495 0.06250 29 1PY -0.10456 -0.28830 -0.19787 0.19876 -0.08240 30 1PZ 0.03227 -0.03605 -0.07770 0.02001 -0.03124 31 10 H 1S -0.06211 0.20875 -0.25063 0.03762 -0.02309 32 11 H 1S -0.19779 0.16846 0.18377 0.08705 0.16887 33 12 O 1S 0.12858 -0.00058 0.07738 0.31398 0.00840 34 1PX -0.13572 -0.03225 0.03371 0.12753 0.03641 35 1PY 0.15621 -0.02242 0.04018 0.50516 0.02451 36 1PZ 0.24265 0.03239 -0.16199 -0.00523 0.36135 37 13 S 1S -0.14395 -0.05004 -0.01779 0.04211 -0.04678 38 1PX -0.15626 -0.07666 -0.04222 0.13757 0.02093 39 1PY -0.06799 0.02364 -0.04118 -0.31496 0.00186 40 1PZ 0.25434 0.06066 -0.05794 0.02502 0.32050 41 1D 0 0.02506 0.00456 -0.00078 0.01072 0.01916 42 1D+1 -0.00815 -0.00509 -0.00665 0.01482 0.02046 43 1D-1 0.01735 0.00473 -0.02950 -0.02958 0.03596 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.61764 37 13 S 1S 0.00000 1.87423 38 1PX 0.00000 0.00000 0.86016 39 1PY 0.00000 0.00000 0.00000 0.77638 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.76033 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07432 42 1D+1 0.00000 0.02863 43 1D-1 0.00000 0.00000 0.07566 44 1D+2 0.00000 0.00000 0.00000 0.13645 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.15962 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.89403 47 1PX 0.00000 1.53414 48 1PY 0.00000 0.00000 1.60129 49 1PZ 0.00000 0.00000 0.00000 1.60520 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.84819 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83605 52 17 C 1S 0.00000 1.12184 53 1PX 0.00000 0.00000 1.04664 54 1PY 0.00000 0.00000 0.00000 1.13414 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.20175 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83843 57 19 H 1S 0.00000 0.81923 Gross orbital populations: 1 1 1 C 1S 1.10732 2 1PX 1.02661 3 1PY 0.98644 4 1PZ 0.94462 5 2 C 1S 1.10914 6 1PX 0.99318 7 1PY 1.08063 8 1PZ 1.05954 9 3 C 1S 1.06793 10 1PX 0.94184 11 1PY 0.94057 12 1PZ 0.89234 13 4 C 1S 1.08425 14 1PX 0.98006 15 1PY 0.98619 16 1PZ 1.10213 17 5 C 1S 1.10736 18 1PX 0.96135 19 1PY 1.05789 20 1PZ 0.95065 21 6 C 1S 1.10507 22 1PX 1.05291 23 1PY 1.00366 24 1PZ 1.05187 25 7 H 1S 0.85628 26 8 H 1S 0.83811 27 9 C 1S 1.15985 28 1PX 0.98242 29 1PY 1.11535 30 1PZ 0.89907 31 10 H 1S 0.85323 32 11 H 1S 0.84459 33 12 O 1S 1.87163 34 1PX 1.67879 35 1PY 1.46274 36 1PZ 1.61764 37 13 S 1S 1.87423 38 1PX 0.86016 39 1PY 0.77638 40 1PZ 0.76033 41 1D 0 0.07432 42 1D+1 0.02863 43 1D-1 0.07566 44 1D+2 0.13645 45 1D-2 0.15962 46 14 O 1S 1.89403 47 1PX 1.53414 48 1PY 1.60129 49 1PZ 1.60520 50 15 H 1S 0.84819 51 16 H 1S 0.83605 52 17 C 1S 1.12184 53 1PX 1.04664 54 1PY 1.13414 55 1PZ 1.20175 56 18 H 1S 0.83843 57 19 H 1S 0.81923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.064988 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242489 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.842684 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152635 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.077262 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.213513 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856282 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838107 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156687 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853235 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.844594 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.630807 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.745778 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.634651 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.848195 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836052 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.504376 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838432 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.819234 Mulliken charges: 1 1 C -0.064988 2 C -0.242489 3 C 0.157316 4 C -0.152635 5 C -0.077262 6 C -0.213513 7 H 0.143718 8 H 0.161893 9 C -0.156687 10 H 0.146765 11 H 0.155406 12 O -0.630807 13 S 1.254222 14 O -0.634651 15 H 0.151805 16 H 0.163948 17 C -0.504376 18 H 0.161568 19 H 0.180766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078730 2 C -0.080596 3 C 0.157316 4 C -0.152635 5 C 0.069504 6 C -0.058107 9 C 0.159066 12 O -0.630807 13 S 1.254222 14 O -0.634651 17 C -0.162042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7796 Y= 0.8380 Z= -0.9130 Tot= 3.0434 N-N= 3.374524214008D+02 E-N=-6.025497519874D+02 KE=-3.437175193243D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.226976 -0.971128 2 O -1.118996 -1.105656 3 O -1.095808 -0.864391 4 O -1.039434 -1.022178 5 O -0.992396 -0.994213 6 O -0.898617 -0.894697 7 O -0.881327 -0.871719 8 O -0.783149 -0.776415 9 O -0.763728 -0.654765 10 O -0.727028 -0.702586 11 O -0.669098 -0.601021 12 O -0.625643 -0.606820 13 O -0.590579 -0.593739 14 O -0.567594 -0.423078 15 O -0.565386 -0.482843 16 O -0.555901 -0.433558 17 O -0.531704 -0.512240 18 O -0.516761 -0.481895 19 O -0.515243 -0.485214 20 O -0.504612 -0.467026 21 O -0.477630 -0.393703 22 O -0.465307 -0.410877 23 O -0.445771 -0.332454 24 O -0.441319 -0.383451 25 O -0.431033 -0.327858 26 O -0.409926 -0.401319 27 O -0.385315 -0.372725 28 O -0.358151 -0.282017 29 O -0.307463 -0.336290 30 V -0.047463 -0.302398 31 V -0.037005 -0.142477 32 V 0.011806 -0.154962 33 V 0.025171 -0.269927 34 V 0.034165 -0.189127 35 V 0.064399 -0.060812 36 V 0.090664 -0.230090 37 V 0.137474 -0.202065 38 V 0.139928 -0.207742 39 V 0.165112 -0.196745 40 V 0.167918 -0.205151 41 V 0.169510 -0.227826 42 V 0.178384 -0.218222 43 V 0.183451 -0.224548 44 V 0.191557 -0.220494 45 V 0.198054 -0.229079 46 V 0.205560 -0.245561 47 V 0.206866 -0.235723 48 V 0.210571 -0.251863 49 V 0.215046 -0.228520 50 V 0.219645 -0.223544 51 V 0.219811 -0.200381 52 V 0.230646 -0.241521 53 V 0.246528 -0.064072 54 V 0.257071 -0.120661 55 V 0.264373 -0.106046 56 V 0.265062 -0.106548 57 V 0.303996 -0.028327 Total kinetic energy from orbitals=-3.437175193243D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.024480209 -0.025034320 0.000099447 2 6 -0.031249812 -0.032868994 0.000210864 3 6 0.027617256 -0.008515946 0.001504005 4 6 0.024903018 0.081057042 0.003337154 5 6 -0.035169287 -0.008313073 -0.001436955 6 6 -0.012576534 0.033512555 0.000071932 7 1 0.002284955 0.004139131 0.000014673 8 1 -0.003089524 0.004471032 0.000181254 9 6 -0.068396590 -0.047785097 0.025567526 10 1 0.002174426 -0.004384818 -0.000038168 11 1 0.005500562 0.000040757 0.000173811 12 8 -0.012800042 0.033750939 -0.044030551 13 16 0.087597260 -0.009772764 -0.091534567 14 8 -0.030296690 -0.003837349 -0.003239898 15 1 -0.004244397 0.013001181 0.068174501 16 1 0.001192367 0.006492932 0.000837418 17 6 -0.006947555 -0.024155961 0.001267000 18 1 0.018944774 -0.012033235 0.039064001 19 1 0.010075605 0.000235988 -0.000223448 ------------------------------------------------------------------- Cartesian Forces: Max 0.091534567 RMS 0.029501302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066111638 RMS 0.018260313 Search for a local minimum. Step number 1 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01277 0.01395 0.01472 0.01811 0.01842 Eigenvalues --- 0.01977 0.01997 0.02025 0.02130 0.02159 Eigenvalues --- 0.02176 0.02233 0.02306 0.04431 0.06204 Eigenvalues --- 0.08119 0.09346 0.11749 0.13994 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17172 0.18024 0.22000 0.22607 0.23381 Eigenvalues --- 0.24619 0.32039 0.33645 0.33659 0.33683 Eigenvalues --- 0.33687 0.35129 0.37230 0.37230 0.38123 Eigenvalues --- 0.39866 0.40671 0.42058 0.42699 0.48487 Eigenvalues --- 0.49795 0.52406 0.87694 1.083831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.22924841D-02 EMin= 1.27733480D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.590 Iteration 1 RMS(Cart)= 0.06988234 RMS(Int)= 0.00354877 Iteration 2 RMS(Cart)= 0.00345917 RMS(Int)= 0.00075777 Iteration 3 RMS(Cart)= 0.00002689 RMS(Int)= 0.00075761 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00075761 Iteration 1 RMS(Cart)= 0.00007683 RMS(Int)= 0.00003575 Iteration 2 RMS(Cart)= 0.00002146 RMS(Int)= 0.00003923 Iteration 3 RMS(Cart)= 0.00000641 RMS(Int)= 0.00004146 Iteration 4 RMS(Cart)= 0.00000202 RMS(Int)= 0.00004224 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00004249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01224 0.00000 -0.01321 -0.01335 2.58086 R2 2.67590 0.02697 0.00000 0.02740 0.02713 2.70303 R3 2.07869 -0.00473 0.00000 -0.00650 -0.00650 2.07219 R4 2.68721 0.03410 0.00000 0.04093 0.04106 2.72827 R5 2.07933 -0.00542 0.00000 -0.00746 -0.00746 2.07186 R6 2.68127 0.05699 0.00000 0.07062 0.07083 2.75210 R7 2.56096 0.02899 0.00000 0.02963 0.02905 2.59000 R8 2.68666 0.02558 0.00000 0.03057 0.03071 2.71737 R9 2.68824 -0.04558 0.00000 -0.05315 -0.05267 2.63557 R10 2.59524 -0.01307 0.00000 -0.01454 -0.01467 2.58057 R11 2.07909 -0.00489 0.00000 -0.00672 -0.00672 2.07237 R12 2.07861 -0.00550 0.00000 -0.00756 -0.00756 2.07105 R13 3.81423 0.04267 0.00000 0.00000 0.00000 3.81423 R14 2.02201 0.01093 0.00000 -0.00212 -0.00150 2.02051 R15 2.02201 0.00508 0.00000 0.00645 0.00645 2.02846 R16 2.67628 0.05897 0.00000 0.02737 0.02751 2.70378 R17 3.24485 0.03798 0.00000 0.10346 0.10439 3.34924 R18 2.77714 -0.03029 0.00000 -0.01844 -0.01844 2.75870 R19 4.53534 0.02328 0.00000 0.00000 0.00000 4.53534 R20 3.33178 0.04152 0.00000 0.08264 0.08274 3.41452 R21 2.02201 0.00700 0.00000 -0.00046 -0.00038 2.02163 R22 2.02201 0.00500 0.00000 0.00635 0.00635 2.02836 A1 2.10096 0.00709 0.00000 0.00815 0.00796 2.10892 A2 2.10570 -0.00339 0.00000 -0.00372 -0.00364 2.10206 A3 2.07652 -0.00369 0.00000 -0.00442 -0.00434 2.07218 A4 2.10330 0.00354 0.00000 0.00948 0.00969 2.11299 A5 2.10981 -0.00214 0.00000 -0.00561 -0.00573 2.10408 A6 2.07008 -0.00140 0.00000 -0.00387 -0.00399 2.06609 A7 2.07862 -0.01397 0.00000 -0.02291 -0.02281 2.05581 A8 2.12407 -0.00447 0.00000 -0.02020 -0.02105 2.10302 A9 2.08031 0.01834 0.00000 0.04271 0.04325 2.12356 A10 2.08061 -0.00486 0.00000 -0.00493 -0.00534 2.07528 A11 2.07780 0.01099 0.00000 0.02444 0.02619 2.10398 A12 2.12459 -0.00608 0.00000 -0.01929 -0.02070 2.10389 A13 2.10235 0.00292 0.00000 0.00643 0.00667 2.10902 A14 2.07073 -0.00115 0.00000 -0.00250 -0.00264 2.06809 A15 2.11010 -0.00176 0.00000 -0.00393 -0.00407 2.10603 A16 2.10053 0.00528 0.00000 0.00379 0.00362 2.10416 A17 2.07699 -0.00274 0.00000 -0.00212 -0.00203 2.07496 A18 2.10566 -0.00255 0.00000 -0.00167 -0.00159 2.10407 A19 2.09440 -0.00792 0.00000 -0.01797 -0.01535 2.07904 A20 2.09440 0.00825 0.00000 0.01901 0.01758 2.11197 A21 2.09440 -0.00033 0.00000 -0.00104 -0.00244 2.09195 A22 1.27568 0.06611 0.00000 0.18690 0.18939 1.46506 A23 2.11565 0.02007 0.00000 0.04133 0.04144 2.15709 A24 2.01606 -0.04107 0.00000 -0.09263 -0.09160 1.92446 A25 1.49863 0.00708 0.00000 0.03278 0.03365 1.53228 A26 1.56552 0.00274 0.00000 -0.05035 -0.05028 1.51524 A27 2.09836 0.00159 0.00000 0.02050 0.02096 2.11932 A28 2.09241 0.00805 0.00000 0.01045 0.01020 2.10261 A29 2.09241 -0.00965 0.00000 -0.03095 -0.03119 2.06122 A30 1.98155 -0.01453 0.00000 -0.05513 -0.05385 1.92770 D1 -0.00019 0.00132 0.00000 0.00564 0.00545 0.00526 D2 -3.14154 0.00382 0.00000 0.01371 0.01345 -3.12809 D3 3.14151 -0.00086 0.00000 -0.00245 -0.00253 3.13898 D4 0.00016 0.00163 0.00000 0.00562 0.00547 0.00563 D5 -0.00005 -0.00208 0.00000 -0.00704 -0.00707 -0.00712 D6 -3.14148 -0.00146 0.00000 -0.00561 -0.00559 3.13612 D7 3.14144 0.00007 0.00000 0.00091 0.00077 -3.14098 D8 0.00001 0.00069 0.00000 0.00235 0.00226 0.00226 D9 0.00030 0.00277 0.00000 0.00840 0.00842 0.00872 D10 -3.12020 0.00801 0.00000 0.03007 0.02953 -3.09067 D11 -3.14153 0.00033 0.00000 0.00052 0.00059 -3.14094 D12 0.02115 0.00558 0.00000 0.02219 0.02170 0.04285 D13 -0.00017 -0.00606 0.00000 -0.02087 -0.02057 -0.02074 D14 3.12090 -0.00369 0.00000 -0.00942 -0.00897 3.11194 D15 3.12087 -0.01144 0.00000 -0.04273 -0.04274 3.07813 D16 -0.04124 -0.00907 0.00000 -0.03129 -0.03113 -0.07238 D17 3.12583 -0.00783 0.00000 -0.01971 -0.01947 3.10636 D18 -0.01576 -0.00502 0.00000 -0.01030 -0.01003 -0.02580 D19 0.00535 -0.00220 0.00000 0.00275 0.00328 0.00863 D20 -3.13624 0.00061 0.00000 0.01216 0.01272 -3.12352 D21 -0.00007 0.00540 0.00000 0.01977 0.01961 0.01954 D22 -3.14138 0.00260 0.00000 0.01002 0.00991 -3.13147 D23 -3.12057 0.00276 0.00000 0.00747 0.00743 -3.11314 D24 0.02130 -0.00004 0.00000 -0.00228 -0.00227 0.01904 D25 0.02042 -0.02027 0.00000 -0.07775 -0.07737 -0.05695 D26 -3.12117 -0.01534 0.00000 -0.05539 -0.05488 3.10714 D27 3.14096 -0.01781 0.00000 -0.06581 -0.06537 3.07558 D28 -0.00064 -0.01289 0.00000 -0.04345 -0.04288 -0.04352 D29 0.00018 -0.00133 0.00000 -0.00583 -0.00579 -0.00561 D30 -3.14158 -0.00196 0.00000 -0.00730 -0.00730 3.13431 D31 3.14149 0.00153 0.00000 0.00414 0.00411 -3.13759 D32 -0.00027 0.00090 0.00000 0.00267 0.00260 0.00233 D33 1.89258 -0.02453 0.00000 -0.09703 -0.09605 1.79653 D34 -1.24901 -0.02946 0.00000 -0.11939 -0.11828 -1.36729 D35 -1.72586 -0.00304 0.00000 0.00790 0.00865 -1.71721 D36 0.04201 -0.01080 0.00000 0.01014 0.00878 0.05080 D37 -2.13578 0.00007 0.00000 0.01021 0.00657 -2.12921 D38 1.99044 -0.02269 0.00000 -0.08196 -0.08028 1.91016 D39 -2.14999 -0.00541 0.00000 -0.03868 -0.03843 -2.18842 D40 -1.28381 -0.00167 0.00000 0.01126 0.01192 -1.27188 D41 1.85778 -0.00448 0.00000 0.00185 0.00270 1.86049 Item Value Threshold Converged? Maximum Force 0.064046 0.000450 NO RMS Force 0.017510 0.000300 NO Maximum Displacement 0.281997 0.001800 NO RMS Displacement 0.071394 0.001200 NO Predicted change in Energy=-4.496942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.663660 0.709665 -0.059768 2 6 0 -0.298060 0.710881 -0.040640 3 6 0 0.445650 1.948195 -0.022594 4 6 0 -0.308852 3.193831 -0.014236 5 6 0 -1.745232 3.136657 -0.050325 6 6 0 -2.397808 1.937239 -0.068932 7 1 0 -2.218185 -0.236210 -0.075836 8 1 0 0.260278 -0.232665 -0.046427 9 6 0 0.350507 4.421666 0.038773 10 1 0 -2.306393 4.078852 -0.053533 11 1 0 -3.492899 1.899056 -0.089558 12 8 0 1.453761 4.829691 -1.601441 13 16 0 2.242391 3.639944 -1.699909 14 8 0 3.700934 3.640513 -1.761443 15 1 0 1.416012 4.436730 0.126374 16 1 0 -0.196767 5.344748 0.013624 17 6 0 1.815561 1.936914 -0.063601 18 1 0 2.380546 2.845145 -0.083107 19 1 0 2.351804 1.007368 -0.085758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365734 0.000000 3 C 2.446329 1.443737 0.000000 4 C 2.829957 2.483114 1.456349 0.000000 5 C 2.428380 2.824675 2.492624 1.437970 0.000000 6 C 1.430382 2.431809 2.843857 2.438391 1.365579 7 H 1.096556 2.141284 3.445356 3.926134 3.405960 8 H 2.142360 1.096382 2.188854 3.473589 3.921022 9 C 4.224397 3.767874 2.476061 1.394684 2.459941 10 H 3.429950 3.921326 3.480575 2.185172 1.096651 11 H 2.182121 3.408981 3.939425 3.438062 2.141853 12 O 5.391631 4.740208 3.436868 2.881330 3.937750 13 S 5.151100 4.217401 2.983903 3.090202 4.344601 14 O 6.345426 5.247462 4.060099 4.396662 5.730839 15 H 4.838392 4.104618 2.675182 2.130662 3.422699 16 H 4.862217 4.635292 3.456962 2.154016 2.697684 17 C 3.689327 2.443580 1.370571 2.468888 3.757499 18 H 4.573447 3.425174 2.133542 2.712782 4.136193 19 H 4.026569 2.666781 2.126633 3.444536 4.617448 6 7 8 9 10 6 C 0.000000 7 H 2.180869 0.000000 8 H 3.431386 2.478640 0.000000 9 C 3.706375 5.320444 4.655986 0.000000 10 H 2.143618 4.316021 5.017672 2.680515 0.000000 11 H 1.095951 2.486855 4.316531 4.599109 2.482056 12 O 5.054646 6.440032 5.428621 2.018404 4.135038 13 S 5.204876 6.128533 4.654017 2.685764 4.857430 14 O 6.554417 7.273666 5.457188 3.882826 6.260757 15 H 4.564079 5.923228 4.813401 1.069205 3.743894 16 H 4.057403 5.936432 5.596430 1.073416 2.461205 17 C 4.213372 4.581891 2.669508 2.886322 4.645267 18 H 4.863862 5.535623 3.737619 2.573195 4.846680 19 H 4.839810 4.736178 2.431812 3.959562 5.579772 11 12 13 14 15 11 H 0.000000 12 O 5.945070 0.000000 13 S 6.206244 1.430780 0.000000 14 O 7.588090 2.547456 1.459841 0.000000 15 H 5.530264 1.772339 2.157100 3.068987 0.000000 16 H 4.769479 2.366000 3.433954 4.609484 1.854256 17 C 5.308659 3.296059 2.399999 3.056067 2.538662 18 H 5.949158 2.665088 1.806887 2.278782 1.872792 19 H 5.912333 4.208792 3.089969 3.400224 3.561071 16 17 18 19 16 H 0.000000 17 C 3.958378 0.000000 18 H 3.591645 1.069799 0.000000 19 H 5.031695 1.073361 1.838003 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 -3.046568 -0.834426 -0.398346 2 6 0 -1.907631 -1.485272 -0.018279 3 6 0 -0.733897 -0.753233 0.395055 4 6 0 -0.808859 0.701160 0.403710 5 6 0 -2.027009 1.336878 -0.020239 6 6 0 -3.107170 0.594661 -0.403867 7 1 0 -3.931395 -1.400689 -0.712772 8 1 0 -1.862063 -2.580666 -0.027808 9 6 0 0.279109 1.464564 0.826418 10 1 0 -2.072765 2.432575 -0.020227 11 1 0 -4.035584 1.083973 -0.719666 12 8 0 1.894691 1.322678 -0.375130 13 16 0 2.051264 -0.097462 -0.451420 14 8 0 3.292762 -0.791945 -0.123530 15 1 0 1.151609 0.967993 1.194333 16 1 0 0.243191 2.537188 0.806170 17 6 0 0.421651 -1.416162 0.717079 18 1 0 1.309335 -0.887403 0.994393 19 1 0 0.460064 -2.488452 0.688387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2244497 0.6468301 0.5391071 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.9302887577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.013913 0.000918 -0.012296 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.577209757393E-01 A.U. after 16 cycles NFock= 15 Conv=0.75D-08 -V/T= 1.0017 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 0.016393608 -0.013959775 -0.000282992 2 6 -0.018529023 -0.014465696 -0.000003187 3 6 0.020799975 0.001520459 0.001000689 4 6 0.019319949 0.035868064 0.003654787 5 6 -0.019749037 -0.009601832 -0.001469574 6 6 -0.007337865 0.020365696 0.000317241 7 1 0.000707238 0.003129628 0.000178818 8 1 -0.001159423 0.003691312 0.000601709 9 6 -0.037471525 -0.034477942 0.014319603 10 1 0.002378177 -0.002386598 -0.000242847 11 1 0.003723639 -0.000933253 0.000153028 12 8 -0.005528778 0.011050125 -0.026928248 13 16 0.058903340 0.004389961 -0.072901739 14 8 -0.025952260 -0.003292662 0.000225216 15 1 -0.000267797 0.013434057 0.044546756 16 1 0.001716602 0.004930315 0.000903151 17 6 -0.028812311 -0.012747591 -0.000147415 18 1 0.014538845 -0.007376753 0.036124593 19 1 0.006326644 0.000862484 -0.000049590 ------------------------------------------------------------------- Cartesian Forces: Max 0.072901739 RMS 0.019686666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035970395 RMS 0.010519397 Search for a local minimum. Step number 2 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.21D-02 DEPred=-4.50D-02 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 5.0454D-01 1.1359D+00 Trust test= 9.35D-01 RLast= 3.79D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.579 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.92038. Iteration 1 RMS(Cart)= 0.11464757 RMS(Int)= 0.01953137 Iteration 2 RMS(Cart)= 0.03095509 RMS(Int)= 0.00433029 Iteration 3 RMS(Cart)= 0.00146151 RMS(Int)= 0.00417936 Iteration 4 RMS(Cart)= 0.00000849 RMS(Int)= 0.00417936 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00417936 Iteration 1 RMS(Cart)= 0.00039717 RMS(Int)= 0.00020487 Iteration 2 RMS(Cart)= 0.00012975 RMS(Int)= 0.00022634 Iteration 3 RMS(Cart)= 0.00004308 RMS(Int)= 0.00024162 Iteration 4 RMS(Cart)= 0.00001441 RMS(Int)= 0.00024743 Iteration 5 RMS(Cart)= 0.00000484 RMS(Int)= 0.00024944 Iteration 6 RMS(Cart)= 0.00000163 RMS(Int)= 0.00025012 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00025035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58086 -0.00990 -0.02564 0.00000 -0.02640 2.55446 R2 2.70303 0.01276 0.05209 0.00000 0.05069 2.75372 R3 2.07219 -0.00306 -0.01248 0.00000 -0.01248 2.05971 R4 2.72827 0.01450 0.07884 0.00000 0.07943 2.80770 R5 2.07186 -0.00377 -0.01433 0.00000 -0.01433 2.05753 R6 2.75210 0.01484 0.13602 0.00000 0.13618 2.88828 R7 2.59000 -0.00090 0.05578 0.00000 0.05231 2.64232 R8 2.71737 0.01391 0.05897 0.00000 0.05968 2.77705 R9 2.63557 -0.02582 -0.10114 0.00000 -0.09947 2.53610 R10 2.58057 -0.00952 -0.02817 0.00000 -0.02885 2.55172 R11 2.07237 -0.00327 -0.01291 0.00000 -0.01291 2.05946 R12 2.07105 -0.00369 -0.01452 0.00000 -0.01452 2.05652 R13 3.81423 0.02581 0.00000 0.00000 0.00000 3.81423 R14 2.02051 0.00739 -0.00288 0.00000 -0.00140 2.01910 R15 2.02846 0.00334 0.01240 0.00000 0.01240 2.04086 R16 2.70378 0.02984 0.05282 0.00000 0.05524 2.75902 R17 3.34924 0.02899 0.20047 0.00000 0.20385 3.55308 R18 2.75870 -0.02594 -0.03542 0.00000 -0.03542 2.72328 R19 4.53534 0.01762 0.00000 0.00000 0.00000 4.53534 R20 3.41452 0.03289 0.15890 0.00000 0.15926 3.57378 R21 2.02163 0.00746 -0.00073 0.00000 -0.00035 2.02128 R22 2.02836 0.00241 0.01220 0.00000 0.01220 2.04056 A1 2.10892 0.00216 0.01529 0.00000 0.01424 2.12317 A2 2.10206 -0.00008 -0.00700 0.00000 -0.00656 2.09550 A3 2.07218 -0.00209 -0.00834 0.00000 -0.00787 2.06431 A4 2.11299 0.00261 0.01862 0.00000 0.01955 2.13254 A5 2.10408 -0.00040 -0.01100 0.00000 -0.01150 2.09258 A6 2.06609 -0.00222 -0.00767 0.00000 -0.00824 2.05785 A7 2.05581 -0.00491 -0.04380 0.00000 -0.04305 2.01275 A8 2.10302 -0.00294 -0.04042 0.00000 -0.04403 2.05899 A9 2.12356 0.00777 0.08305 0.00000 0.08475 2.20831 A10 2.07528 -0.00306 -0.01025 0.00000 -0.01205 2.06323 A11 2.10398 0.00390 0.05029 0.00000 0.05855 2.16253 A12 2.10389 -0.00082 -0.03974 0.00000 -0.04655 2.05734 A13 2.10902 0.00241 0.01280 0.00000 0.01388 2.12290 A14 2.06809 -0.00205 -0.00507 0.00000 -0.00572 2.06237 A15 2.10603 -0.00037 -0.00781 0.00000 -0.00845 2.09758 A16 2.10416 0.00074 0.00696 0.00000 0.00600 2.11015 A17 2.07496 -0.00147 -0.00391 0.00000 -0.00343 2.07153 A18 2.10407 0.00073 -0.00306 0.00000 -0.00258 2.10149 A19 2.07904 0.00062 -0.02948 0.00000 -0.01699 2.06206 A20 2.11197 0.00397 0.03375 0.00000 0.02654 2.13851 A21 2.09195 -0.00463 -0.00469 0.00000 -0.01126 2.08069 A22 1.46506 0.03597 0.36370 0.00000 0.37730 1.84236 A23 2.15709 0.01370 0.07958 0.00000 0.07889 2.23598 A24 1.92446 -0.03001 -0.17591 0.00000 -0.17068 1.75378 A25 1.53228 0.00678 0.06462 0.00000 0.06928 1.60156 A26 1.51524 -0.00133 -0.09656 0.00000 -0.09506 1.42019 A27 2.11932 0.00782 0.04025 0.00000 0.04248 2.16179 A28 2.10261 0.00211 0.01958 0.00000 0.01828 2.12089 A29 2.06122 -0.00992 -0.05990 0.00000 -0.06103 2.00020 A30 1.92770 -0.01230 -0.10341 0.00000 -0.09707 1.83063 D1 0.00526 0.00042 0.01046 0.00000 0.00934 0.01460 D2 -3.12809 0.00155 0.02583 0.00000 0.02428 -3.10381 D3 3.13898 -0.00047 -0.00485 0.00000 -0.00527 3.13371 D4 0.00563 0.00066 0.01051 0.00000 0.00966 0.01530 D5 -0.00712 -0.00110 -0.01358 0.00000 -0.01365 -0.02077 D6 3.13612 -0.00071 -0.01073 0.00000 -0.01054 3.12558 D7 -3.14098 -0.00023 0.00148 0.00000 0.00071 -3.14027 D8 0.00226 0.00016 0.00433 0.00000 0.00382 0.00608 D9 0.00872 0.00183 0.01618 0.00000 0.01628 0.02500 D10 -3.09067 0.00367 0.05671 0.00000 0.05343 -3.03724 D11 -3.14094 0.00074 0.00114 0.00000 0.00161 -3.13933 D12 0.04285 0.00258 0.04167 0.00000 0.03876 0.08162 D13 -0.02074 -0.00339 -0.03951 0.00000 -0.03769 -0.05843 D14 3.11194 -0.00204 -0.01722 0.00000 -0.01448 3.09746 D15 3.07813 -0.00553 -0.08208 0.00000 -0.08220 2.99593 D16 -0.07238 -0.00418 -0.05979 0.00000 -0.05899 -0.13137 D17 3.10636 -0.00303 -0.03739 0.00000 -0.03578 3.07058 D18 -0.02580 -0.00353 -0.01927 0.00000 -0.01714 -0.04294 D19 0.00863 -0.00079 0.00631 0.00000 0.00964 0.01827 D20 -3.12352 -0.00130 0.02443 0.00000 0.02828 -3.09524 D21 0.01954 0.00292 0.03765 0.00000 0.03657 0.05611 D22 -3.13147 0.00152 0.01903 0.00000 0.01828 -3.11319 D23 -3.11314 0.00155 0.01427 0.00000 0.01424 -3.09891 D24 0.01904 0.00015 -0.00435 0.00000 -0.00405 0.01499 D25 -0.05695 -0.00993 -0.14858 0.00000 -0.14643 -0.20338 D26 3.10714 -0.00766 -0.10539 0.00000 -0.10160 3.00553 D27 3.07558 -0.00858 -0.12554 0.00000 -0.12312 2.95246 D28 -0.04352 -0.00630 -0.08235 0.00000 -0.07829 -0.12181 D29 -0.00561 -0.00067 -0.01113 0.00000 -0.01083 -0.01644 D30 3.13431 -0.00107 -0.01402 0.00000 -0.01399 3.12032 D31 -3.13759 0.00077 0.00790 0.00000 0.00780 -3.12978 D32 0.00233 0.00037 0.00500 0.00000 0.00464 0.00698 D33 1.79653 -0.01322 -0.18445 0.00000 -0.17582 1.62071 D34 -1.36729 -0.01535 -0.22714 0.00000 -0.21862 -1.58591 D35 -1.71721 0.00295 0.01660 0.00000 0.02054 -1.69667 D36 0.05080 -0.00377 0.01687 0.00000 0.00932 0.06012 D37 -2.12921 0.00254 0.01262 0.00000 -0.00786 -2.13707 D38 1.91016 -0.01342 -0.15417 0.00000 -0.14434 1.76581 D39 -2.18842 -0.00204 -0.07380 0.00000 -0.07186 -2.26028 D40 -1.27188 -0.00518 0.02290 0.00000 0.02869 -1.24319 D41 1.86049 -0.00462 0.00519 0.00000 0.01159 1.87207 Item Value Threshold Converged? Maximum Force 0.034637 0.000450 NO RMS Force 0.009952 0.000300 NO Maximum Displacement 0.551946 0.001800 NO RMS Displacement 0.138331 0.001200 NO Predicted change in Energy=-1.494913D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.625655 0.734696 -0.083824 2 6 0 -0.275007 0.738178 -0.029023 3 6 0 0.511676 1.997495 0.023494 4 6 0 -0.313896 3.283567 0.045670 5 6 0 -1.775355 3.172940 -0.061501 6 6 0 -2.392913 1.973214 -0.112760 7 1 0 -2.167864 -0.209756 -0.128718 8 1 0 0.271170 -0.203596 -0.044212 9 6 0 0.217032 4.512394 0.141521 10 1 0 -2.361339 4.091744 -0.072800 11 1 0 -3.477958 1.914333 -0.172187 12 8 0 1.418261 4.614111 -1.477323 13 16 0 2.298510 3.495724 -1.802904 14 8 0 3.717363 3.524273 -2.053520 15 1 0 1.251516 4.596105 0.395392 16 1 0 -0.373252 5.410162 0.032326 17 6 0 1.904849 1.904026 -0.050328 18 1 0 2.557985 2.750393 -0.084284 19 1 0 2.404464 0.948215 -0.103355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351763 0.000000 3 C 2.484827 1.485768 0.000000 4 C 2.869534 2.546782 1.528412 0.000000 5 C 2.442937 2.860098 2.572820 1.469552 0.000000 6 C 1.457205 2.453130 2.907885 2.462608 1.350314 7 H 1.089952 2.119298 3.474919 3.958651 3.406055 8 H 2.116579 1.088797 2.215226 3.537045 3.948361 9 C 4.209189 3.809972 2.534849 1.342046 2.409348 10 H 3.436732 3.949823 3.556595 2.204361 1.089820 11 H 2.197812 3.415074 3.995296 3.454497 2.120189 12 O 5.124171 4.470748 3.149766 2.662747 3.778982 13 S 5.096821 4.168178 2.961958 3.207321 4.442190 14 O 6.341079 5.272564 4.113571 4.551438 5.853334 15 H 4.839240 4.170612 2.727351 2.072578 3.375811 16 H 4.841692 4.673419 3.525545 2.127464 2.641942 17 C 3.719262 2.472130 1.398254 2.614418 3.892835 18 H 4.643907 3.475328 2.183082 2.923844 4.353952 19 H 4.035819 2.688719 2.167885 3.586860 4.735191 6 7 8 9 10 6 C 0.000000 7 H 2.194598 0.000000 8 H 3.441008 2.440505 0.000000 9 C 3.650193 5.297118 4.719956 0.000000 10 H 2.119143 4.306213 5.037943 2.621236 0.000000 11 H 1.088266 2.495996 4.307896 4.527834 2.449048 12 O 4.833365 6.160253 5.155572 2.018404 4.065825 13 S 5.213835 6.040031 4.570347 3.024394 5.006266 14 O 6.596045 7.230749 5.459905 4.248165 6.418403 15 H 4.518810 5.921415 4.918481 1.068464 3.677813 16 H 3.989072 5.901699 5.651142 1.079975 2.387838 17 C 4.298772 4.589249 2.666648 3.112734 4.794473 18 H 5.011607 5.576567 3.735930 2.938656 5.098932 19 H 4.905664 4.716749 2.425099 4.189057 5.709255 11 12 13 14 15 11 H 0.000000 12 O 5.741528 0.000000 13 S 6.207062 1.460010 0.000000 14 O 7.609466 2.608758 1.441099 0.000000 15 H 5.466441 1.880210 2.671992 3.636811 0.000000 16 H 4.679941 2.474319 3.764499 4.963916 1.853207 17 C 5.384196 3.101233 2.399999 3.150109 2.805851 18 H 6.094205 2.590941 1.891164 2.412662 2.311624 19 H 5.961629 4.037224 3.064229 3.487538 3.858127 16 17 18 19 16 H 0.000000 17 C 4.182052 0.000000 18 H 3.959813 1.069615 0.000000 19 H 5.257669 1.079816 1.808806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.929480 -1.009434 -0.406746 2 6 0 -1.786115 -1.553906 0.066045 3 6 0 -0.638739 -0.721988 0.512082 4 6 0 -0.855878 0.788722 0.430531 5 6 0 -2.118585 1.279390 -0.139029 6 6 0 -3.097948 0.433241 -0.524030 7 1 0 -3.747096 -1.652855 -0.731569 8 1 0 -1.677608 -2.636448 0.108567 9 6 0 0.045498 1.697433 0.834081 10 1 0 -2.261377 2.356649 -0.221683 11 1 0 -4.033118 0.819134 -0.925113 12 8 0 1.656728 1.273888 -0.305438 13 16 0 2.087130 -0.111181 -0.472676 14 8 0 3.400663 -0.665842 -0.263511 15 1 0 0.882040 1.358192 1.405685 16 1 0 -0.076514 2.755492 0.655281 17 6 0 0.546393 -1.374578 0.865215 18 1 0 1.447501 -0.867218 1.138467 19 1 0 0.622066 -2.451699 0.855879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0742778 0.6470698 0.5392880 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.8288578516 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999318 0.027472 0.002143 -0.024562 Ang= 4.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.326116159122E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 1.0010 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 0.000200372 0.004500037 -0.001532076 2 6 0.004551131 0.014584693 0.000969145 3 6 0.011641509 0.007399901 -0.001110523 4 6 0.000154828 -0.048513183 -0.000928129 5 6 0.005886542 -0.008963773 -0.000596787 6 6 0.001266618 -0.003869696 0.000988195 7 1 -0.002375232 0.001059511 0.000295145 8 1 0.002663608 0.001859758 0.001462791 9 6 0.004013580 0.003394662 0.009810720 10 1 0.002411533 0.001609148 -0.000556644 11 1 0.000149623 -0.002925799 -0.000060940 12 8 0.015772278 -0.013740927 -0.020987146 13 16 0.010050526 0.026618353 -0.041900460 14 8 -0.015508367 -0.001687356 0.004073464 15 1 0.007503457 0.013859053 0.017815804 16 1 0.003118253 0.003113425 0.001004019 17 6 -0.060722918 0.003142803 -0.001691707 18 1 0.009645746 -0.003401502 0.032071587 19 1 -0.000423088 0.001960893 0.000873543 ------------------------------------------------------------------- Cartesian Forces: Max 0.060722918 RMS 0.014644297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046140208 RMS 0.009386854 Search for a local minimum. Step number 3 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01346 0.01489 0.01813 0.01847 0.01994 Eigenvalues --- 0.02023 0.02034 0.02130 0.02137 0.02160 Eigenvalues --- 0.02188 0.02257 0.02313 0.04980 0.07332 Eigenvalues --- 0.08733 0.08863 0.11298 0.12614 0.15843 Eigenvalues --- 0.15970 0.15995 0.15995 0.15999 0.16028 Eigenvalues --- 0.16184 0.18353 0.21998 0.22560 0.23375 Eigenvalues --- 0.24619 0.33615 0.33654 0.33675 0.33685 Eigenvalues --- 0.33727 0.36091 0.37208 0.37233 0.38314 Eigenvalues --- 0.40023 0.41500 0.41979 0.44683 0.48607 Eigenvalues --- 0.49662 0.55540 0.86493 1.065581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.16484311D-02 EMin= 1.34557277D-02 Quartic linear search produced a step of -0.07852. Iteration 1 RMS(Cart)= 0.04696480 RMS(Int)= 0.00148545 Iteration 2 RMS(Cart)= 0.00259529 RMS(Int)= 0.00048075 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00048075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048075 Iteration 1 RMS(Cart)= 0.00017736 RMS(Int)= 0.00007055 Iteration 2 RMS(Cart)= 0.00004632 RMS(Int)= 0.00007722 Iteration 3 RMS(Cart)= 0.00001326 RMS(Int)= 0.00008134 Iteration 4 RMS(Cart)= 0.00000411 RMS(Int)= 0.00008275 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00008321 Iteration 6 RMS(Cart)= 0.00000045 RMS(Int)= 0.00008336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55446 -0.00298 0.00207 -0.00947 -0.00732 2.54714 R2 2.75372 -0.01036 -0.00398 -0.00736 -0.01123 2.74249 R3 2.05971 0.00025 0.00098 -0.00182 -0.00084 2.05887 R4 2.80770 -0.01655 -0.00624 -0.02205 -0.02831 2.77938 R5 2.05753 -0.00029 0.00113 -0.00360 -0.00248 2.05505 R6 2.88828 -0.04075 -0.01069 -0.06935 -0.07998 2.80830 R7 2.64232 -0.04614 -0.00411 -0.07221 -0.07658 2.56574 R8 2.77705 -0.00403 -0.00469 0.00197 -0.00279 2.77427 R9 2.53610 0.02652 0.00781 0.03487 0.04314 2.57924 R10 2.55172 -0.00020 0.00227 -0.00361 -0.00131 2.55041 R11 2.05946 0.00007 0.00101 -0.00240 -0.00138 2.05808 R12 2.05652 0.00001 0.00114 -0.00285 -0.00171 2.05481 R13 3.81423 0.00998 0.00000 0.00000 0.00000 3.81423 R14 2.01910 0.00696 0.00011 0.01444 0.01495 2.03406 R15 2.04086 0.00078 -0.00097 0.00417 0.00320 2.04406 R16 2.75902 -0.01653 -0.00434 -0.00038 -0.00484 2.75418 R17 3.55308 0.01700 -0.01601 0.12915 0.11339 3.66647 R18 2.72328 -0.01601 0.00278 -0.02333 -0.02055 2.70273 R19 4.53534 0.01354 0.00000 0.00000 0.00000 4.53534 R20 3.57378 0.02186 -0.01251 0.15667 0.14568 3.71946 R21 2.02128 0.00686 0.00003 0.00129 0.00191 2.02319 R22 2.04056 -0.00197 -0.00096 -0.00226 -0.00322 2.03734 A1 2.12317 -0.00461 -0.00112 -0.00988 -0.01096 2.11221 A2 2.09550 0.00496 0.00052 0.01848 0.01898 2.11447 A3 2.06431 -0.00034 0.00062 -0.00852 -0.00792 2.05639 A4 2.13254 0.00167 -0.00153 0.00296 0.00132 2.13385 A5 2.09258 0.00256 0.00090 0.01533 0.01628 2.10886 A6 2.05785 -0.00422 0.00065 -0.01820 -0.01750 2.04035 A7 2.01275 0.00749 0.00338 0.01817 0.02180 2.03456 A8 2.05899 -0.00320 0.00346 0.00555 0.00970 2.06869 A9 2.20831 -0.00416 -0.00666 -0.02380 -0.03132 2.17699 A10 2.06323 -0.00114 0.00095 -0.01157 -0.01083 2.05241 A11 2.16253 -0.00737 -0.00460 -0.02120 -0.02603 2.13651 A12 2.05734 0.00851 0.00366 0.03250 0.03643 2.09377 A13 2.12290 0.00194 -0.00109 0.00982 0.00857 2.13147 A14 2.06237 -0.00390 0.00045 -0.01954 -0.01901 2.04337 A15 2.09758 0.00197 0.00066 0.00966 0.01041 2.10799 A16 2.11015 -0.00538 -0.00047 -0.01081 -0.01127 2.09888 A17 2.07153 -0.00032 0.00027 -0.00988 -0.00961 2.06191 A18 2.10149 0.00570 0.00020 0.02069 0.02089 2.12239 A19 2.06206 0.00850 0.00133 0.05603 0.05699 2.11904 A20 2.13851 0.00025 -0.00208 -0.00209 -0.00403 2.13447 A21 2.08069 -0.00866 0.00088 -0.05516 -0.05408 2.02661 A22 1.84236 0.00035 -0.02963 0.07869 0.04978 1.89215 A23 2.23598 0.00287 -0.00619 0.02517 0.01914 2.25512 A24 1.75378 -0.01556 0.01340 -0.11447 -0.10073 1.65305 A25 1.60156 0.00550 -0.00544 0.02546 0.01989 1.62146 A26 1.42019 -0.00388 0.00746 -0.06220 -0.05409 1.36609 A27 2.16179 0.01686 -0.00334 0.05332 0.04743 2.20923 A28 2.12089 -0.00778 -0.00144 -0.01527 -0.01668 2.10421 A29 2.00020 -0.00896 0.00479 -0.03632 -0.03147 1.96872 A30 1.83063 -0.00691 0.00762 -0.09240 -0.08340 1.74723 D1 0.01460 -0.00037 -0.00073 -0.00218 -0.00271 0.01190 D2 -3.10381 -0.00081 -0.00191 -0.00637 -0.00820 -3.11201 D3 3.13371 0.00017 0.00041 0.00213 0.00275 3.13646 D4 0.01530 -0.00027 -0.00076 -0.00206 -0.00274 0.01255 D5 -0.02077 0.00021 0.00107 -0.00242 -0.00124 -0.02201 D6 3.12558 0.00021 0.00083 -0.00414 -0.00331 3.12227 D7 -3.14027 -0.00038 -0.00006 -0.00700 -0.00686 3.13606 D8 0.00608 -0.00039 -0.00030 -0.00872 -0.00892 -0.00285 D9 0.02500 0.00090 -0.00128 0.01709 0.01588 0.04088 D10 -3.03724 -0.00062 -0.00420 0.01922 0.01506 -3.02218 D11 -3.13933 0.00141 -0.00013 0.02162 0.02159 -3.11774 D12 0.08162 -0.00010 -0.00304 0.02374 0.02076 0.10238 D13 -0.05843 -0.00078 0.00296 -0.02625 -0.02327 -0.08171 D14 3.09746 -0.00078 0.00114 -0.00386 -0.00342 3.09404 D15 2.99593 0.00100 0.00645 -0.02678 -0.02001 2.97592 D16 -0.13137 0.00101 0.00463 -0.00439 -0.00015 -0.13152 D17 3.07058 0.00348 0.00281 0.05927 0.06186 3.13244 D18 -0.04294 -0.00193 0.00135 -0.01961 -0.01844 -0.06138 D19 0.01827 0.00118 -0.00076 0.05931 0.05805 0.07632 D20 -3.09524 -0.00423 -0.00222 -0.01957 -0.02225 -3.11750 D21 0.05611 0.00042 -0.00287 0.02313 0.02020 0.07630 D22 -3.11319 0.00063 -0.00144 0.02076 0.01934 -3.09384 D23 -3.09891 0.00028 -0.00112 0.00169 0.00034 -3.09857 D24 0.01499 0.00049 0.00032 -0.00069 -0.00051 0.01447 D25 -0.20338 0.00218 0.01150 -0.04977 -0.03815 -0.24153 D26 3.00553 0.00103 0.00798 -0.02651 -0.01816 2.98737 D27 2.95246 0.00226 0.00967 -0.02711 -0.01747 2.93500 D28 -0.12181 0.00111 0.00615 -0.00386 0.00252 -0.11929 D29 -0.01644 0.00000 0.00085 -0.00845 -0.00765 -0.02410 D30 3.12032 -0.00001 0.00110 -0.00679 -0.00560 3.11471 D31 -3.12978 -0.00012 -0.00061 -0.00557 -0.00631 -3.13610 D32 0.00698 -0.00013 -0.00036 -0.00391 -0.00426 0.00271 D33 1.62071 0.00054 0.01381 -0.02131 -0.00690 1.61381 D34 -1.58591 0.00198 0.01717 -0.04186 -0.02406 -1.60997 D35 -1.69667 0.00775 -0.00161 0.07457 0.07284 -1.62383 D36 0.06012 0.00298 -0.00073 0.02114 0.02007 0.08019 D37 -2.13707 0.00872 0.00062 0.01561 0.01720 -2.11987 D38 1.76581 0.00031 0.01133 0.00966 0.01871 1.78452 D39 -2.26028 0.00176 0.00564 0.02053 0.02599 -2.23429 D40 -1.24319 -0.00995 -0.00225 -0.09598 -0.09852 -1.34172 D41 1.87207 -0.00489 -0.00091 -0.02184 -0.02342 1.84866 Item Value Threshold Converged? Maximum Force 0.046275 0.000450 NO RMS Force 0.009270 0.000300 NO Maximum Displacement 0.133814 0.001800 NO RMS Displacement 0.048397 0.001200 NO Predicted change in Energy=-1.269739D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618709 0.726066 -0.097822 2 6 0 -0.272761 0.754902 -0.031529 3 6 0 0.483549 2.014966 0.027157 4 6 0 -0.314405 3.268106 0.064138 5 6 0 -1.771886 3.150333 -0.066753 6 6 0 -2.392437 1.953471 -0.129307 7 1 0 -2.160538 -0.217958 -0.145368 8 1 0 0.305290 -0.166219 -0.035683 9 6 0 0.262828 4.500011 0.174095 10 1 0 -2.344465 4.076588 -0.084591 11 1 0 -3.474616 1.875781 -0.201447 12 8 0 1.419397 4.576611 -1.478308 13 16 0 2.285191 3.469281 -1.863497 14 8 0 3.693106 3.467639 -2.115116 15 1 0 1.295082 4.612576 0.457583 16 1 0 -0.302441 5.415278 0.061109 17 6 0 1.838077 1.962397 -0.049830 18 1 0 2.511136 2.794720 -0.028302 19 1 0 2.348191 1.013668 -0.094865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347888 0.000000 3 C 2.469084 1.470785 0.000000 4 C 2.861714 2.515369 1.486089 0.000000 5 C 2.429300 2.826076 2.526829 1.468078 0.000000 6 C 1.451265 2.437038 2.880896 2.466557 1.349620 7 H 1.089505 2.126763 3.465100 3.950284 3.391551 8 H 2.121746 1.087485 2.189359 3.491214 3.913456 9 C 4.225729 3.788796 2.499152 1.364873 2.453508 10 H 3.428250 3.915146 3.501491 2.190184 1.089088 11 H 2.185629 3.396634 3.967204 3.463530 2.131177 12 O 5.095344 4.422898 3.115166 2.664093 3.769754 13 S 5.087561 4.155367 2.989233 3.242553 4.448583 14 O 6.308810 5.237211 4.123208 4.566082 5.844879 15 H 4.889132 4.192733 2.755255 2.133740 3.437932 16 H 4.873042 4.661391 3.490137 2.147207 2.702887 17 C 3.671537 2.431874 1.357731 2.520128 3.800435 18 H 4.619501 3.451224 2.173062 2.866413 4.297932 19 H 3.977313 2.634456 2.119994 3.492448 4.641245 6 7 8 9 10 6 C 0.000000 7 H 2.183837 0.000000 8 H 3.432140 2.468809 0.000000 9 C 3.691524 5.313567 4.671136 0.000000 10 H 2.124129 4.298913 5.002500 2.654087 0.000000 11 H 1.087360 2.472588 4.299411 4.582151 2.476782 12 O 4.819828 6.130299 5.081027 2.018404 4.044642 13 S 5.213952 6.025961 4.525237 3.050269 4.996703 14 O 6.577992 7.192266 5.385747 4.251245 6.398915 15 H 4.584002 5.969835 4.905087 1.076376 3.718539 16 H 4.048265 5.935361 5.615320 1.081669 2.446054 17 C 4.231269 4.555436 2.623097 2.995169 4.686648 18 H 4.976236 5.560079 3.692286 2.829111 5.022271 19 H 4.833008 4.674194 2.359890 4.071323 5.603802 11 12 13 14 15 11 H 0.000000 12 O 5.733779 0.000000 13 S 6.202986 1.457447 0.000000 14 O 7.587647 2.608658 1.430224 0.000000 15 H 5.538446 1.940211 2.770352 3.698673 0.000000 16 H 4.760218 2.457212 3.766544 4.949106 1.831284 17 C 5.315562 3.008315 2.399999 3.157894 2.752410 18 H 6.058355 2.543530 1.968254 2.490917 2.240418 19 H 5.887247 3.933336 3.026889 3.451403 3.790300 16 17 18 19 16 H 0.000000 17 C 4.064051 0.000000 18 H 3.845976 1.070624 0.000000 19 H 5.140462 1.078114 1.789729 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911309 -1.028700 -0.404169 2 6 0 -1.769618 -1.532991 0.104787 3 6 0 -0.656074 -0.674602 0.536524 4 6 0 -0.869542 0.792544 0.434680 5 6 0 -2.118951 1.256845 -0.180671 6 6 0 -3.090488 0.402465 -0.564889 7 1 0 -3.723096 -1.681764 -0.722806 8 1 0 -1.627867 -2.607121 0.198466 9 6 0 0.062149 1.698156 0.852648 10 1 0 -2.246504 2.332624 -0.292669 11 1 0 -4.022992 0.757173 -0.997292 12 8 0 1.648584 1.243062 -0.309276 13 16 0 2.095624 -0.131346 -0.497183 14 8 0 3.387542 -0.701037 -0.269281 15 1 0 0.892933 1.403789 1.470493 16 1 0 -0.030789 2.757102 0.652640 17 6 0 0.510666 -1.262768 0.905597 18 1 0 1.400762 -0.765222 1.231803 19 1 0 0.597567 -2.336952 0.935712 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0983771 0.6469289 0.5453601 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 334.8308323570 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.011613 0.000793 0.000589 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.165520571802E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 1.0005 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 -0.003444105 0.000162630 -0.001171832 2 6 0.003054627 0.002399047 0.000614636 3 6 -0.011848650 0.007748160 0.001700153 4 6 0.000895206 -0.010393365 0.000429596 5 6 0.005954099 0.001151927 0.000482186 6 6 -0.000530573 -0.001830484 0.000440107 7 1 -0.001081221 0.000017513 0.000234785 8 1 0.001281302 -0.000748991 0.001076406 9 6 -0.005433024 -0.009176459 0.005082247 10 1 0.000676222 0.001370088 -0.000455696 11 1 -0.000175053 -0.000819253 -0.000130442 12 8 0.010800088 -0.010002721 -0.016754284 13 16 0.001346418 0.019348609 -0.031904241 14 8 -0.007239016 -0.001423413 0.002984149 15 1 0.002289501 0.006200240 0.012548084 16 1 0.001292423 0.000845832 0.000696648 17 6 -0.008002693 -0.002731631 -0.003626670 18 1 0.006766827 -0.000892646 0.028063809 19 1 0.003397623 -0.001225080 -0.000309641 ------------------------------------------------------------------- Cartesian Forces: Max 0.031904241 RMS 0.007969303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019781682 RMS 0.004002879 Search for a local minimum. Step number 4 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.61D-02 DEPred=-1.27D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.47D-01 DXNew= 8.4853D-01 1.0409D+00 Trust test= 1.26D+00 RLast= 3.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01354 0.01470 0.01809 0.01821 0.01992 Eigenvalues --- 0.02019 0.02038 0.02084 0.02136 0.02163 Eigenvalues --- 0.02183 0.02253 0.02312 0.04479 0.06367 Eigenvalues --- 0.08495 0.08948 0.10836 0.12409 0.15360 Eigenvalues --- 0.15830 0.15981 0.15995 0.15997 0.16000 Eigenvalues --- 0.16141 0.17525 0.21999 0.22584 0.23299 Eigenvalues --- 0.24799 0.33570 0.33654 0.33675 0.33685 Eigenvalues --- 0.34159 0.35966 0.36480 0.37214 0.37317 Eigenvalues --- 0.40081 0.41558 0.41890 0.44353 0.48552 Eigenvalues --- 0.49828 0.68198 0.85956 1.052161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35822628D-03 EMin= 1.35386167D-02 Quartic linear search produced a step of 0.64641. Iteration 1 RMS(Cart)= 0.05944962 RMS(Int)= 0.00632024 Iteration 2 RMS(Cart)= 0.00987861 RMS(Int)= 0.00173160 Iteration 3 RMS(Cart)= 0.00009520 RMS(Int)= 0.00173092 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00173092 Iteration 1 RMS(Cart)= 0.00087249 RMS(Int)= 0.00040111 Iteration 2 RMS(Cart)= 0.00027728 RMS(Int)= 0.00044283 Iteration 3 RMS(Cart)= 0.00009187 RMS(Int)= 0.00047258 Iteration 4 RMS(Cart)= 0.00003100 RMS(Int)= 0.00048397 Iteration 5 RMS(Cart)= 0.00001054 RMS(Int)= 0.00048796 Iteration 6 RMS(Cart)= 0.00000359 RMS(Int)= 0.00048933 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00048980 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00048996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54714 0.00358 -0.00473 0.01171 0.00702 2.55416 R2 2.74249 -0.00140 -0.00726 0.00819 0.00125 2.74374 R3 2.05887 0.00051 -0.00055 0.00113 0.00059 2.05945 R4 2.77938 -0.00115 -0.01830 0.01274 -0.00583 2.77355 R5 2.05505 0.00131 -0.00160 0.00511 0.00351 2.05856 R6 2.80830 -0.01461 -0.05170 -0.01876 -0.07072 2.73758 R7 2.56574 0.00294 -0.04950 0.03394 -0.01769 2.54805 R8 2.77427 -0.00496 -0.00180 -0.01182 -0.01366 2.76060 R9 2.57924 -0.00143 0.02788 -0.02850 0.00140 2.58063 R10 2.55041 0.00223 -0.00085 0.00516 0.00458 2.55499 R11 2.05808 0.00082 -0.00089 0.00266 0.00177 2.05985 R12 2.05481 0.00024 -0.00111 -0.00010 -0.00120 2.05361 R13 3.81423 0.00767 0.00000 0.00000 0.00000 3.81423 R14 2.03406 0.00261 0.00966 0.00210 0.01240 2.04646 R15 2.04406 -0.00003 0.00207 0.00046 0.00253 2.04659 R16 2.75418 -0.01070 -0.00313 -0.00524 -0.00774 2.74644 R17 3.66647 0.01219 0.07329 0.09877 0.17029 3.83676 R18 2.70273 -0.00765 -0.01329 -0.01284 -0.02613 2.67660 R19 4.53534 0.00931 0.00000 0.00000 0.00000 4.53534 R20 3.71946 0.01978 0.09417 0.18216 0.28300 4.00247 R21 2.02319 0.00512 0.00123 0.00211 0.00556 2.02875 R22 2.03734 0.00270 -0.00208 0.01377 0.01169 2.04903 A1 2.11221 -0.00213 -0.00708 -0.00244 -0.00961 2.10260 A2 2.11447 0.00203 0.01227 0.00564 0.01792 2.13239 A3 2.05639 0.00011 -0.00512 -0.00311 -0.00821 2.04817 A4 2.13385 -0.00097 0.00085 -0.00713 -0.00696 2.12690 A5 2.10886 0.00125 0.01052 0.00464 0.01546 2.12432 A6 2.04035 -0.00027 -0.01131 0.00264 -0.00838 2.03197 A7 2.03456 0.00192 0.01409 0.00075 0.01612 2.05068 A8 2.06869 0.00214 0.00627 0.02345 0.03239 2.10108 A9 2.17699 -0.00401 -0.02025 -0.02425 -0.04849 2.12850 A10 2.05241 0.00254 -0.00700 0.01155 0.00364 2.05605 A11 2.13651 -0.00236 -0.01682 -0.00700 -0.02383 2.11268 A12 2.09377 -0.00019 0.02355 -0.00518 0.01871 2.11248 A13 2.13147 0.00011 0.00554 -0.00408 0.00127 2.13273 A14 2.04337 -0.00135 -0.01229 -0.00472 -0.01692 2.02645 A15 2.10799 0.00124 0.00673 0.00901 0.01582 2.12382 A16 2.09888 -0.00148 -0.00729 0.00065 -0.00646 2.09242 A17 2.06191 -0.00009 -0.00622 -0.00276 -0.00907 2.05284 A18 2.12239 0.00157 0.01351 0.00212 0.01554 2.13792 A19 2.11904 0.00526 0.03684 0.02620 0.06261 2.18165 A20 2.13447 -0.00097 -0.00261 -0.00419 -0.00704 2.12744 A21 2.02661 -0.00425 -0.03496 -0.02305 -0.05786 1.96875 A22 1.89215 0.00170 0.03218 0.02433 0.05948 1.95163 A23 2.25512 0.00143 0.01237 0.01643 0.02810 2.28323 A24 1.65305 -0.00757 -0.06511 -0.06934 -0.13380 1.51924 A25 1.62146 0.00042 0.01286 -0.00830 0.00776 1.62922 A26 1.36609 -0.00188 -0.03497 -0.04437 -0.07666 1.28943 A27 2.20923 0.00344 0.03066 -0.01666 0.00655 2.21578 A28 2.10421 0.00064 -0.01078 0.03131 0.02191 2.12612 A29 1.96872 -0.00420 -0.02034 -0.01652 -0.03564 1.93308 A30 1.74723 -0.00703 -0.05391 -0.10095 -0.14972 1.59751 D1 0.01190 -0.00020 -0.00175 -0.00238 -0.00376 0.00813 D2 -3.11201 -0.00062 -0.00530 -0.01257 -0.01766 -3.12967 D3 3.13646 0.00018 0.00178 0.00419 0.00631 -3.14041 D4 0.01255 -0.00024 -0.00177 -0.00600 -0.00758 0.00497 D5 -0.02201 0.00011 -0.00080 -0.00212 -0.00283 -0.02484 D6 3.12227 0.00007 -0.00214 -0.00441 -0.00653 3.11574 D7 3.13606 -0.00027 -0.00443 -0.00856 -0.01268 3.12338 D8 -0.00285 -0.00032 -0.00577 -0.01085 -0.01637 -0.01922 D9 0.04088 0.00036 0.01027 0.00876 0.01905 0.05994 D10 -3.02218 -0.00018 0.00973 0.01065 0.02098 -3.00120 D11 -3.11774 0.00078 0.01396 0.01860 0.03248 -3.08526 D12 0.10238 0.00024 0.01342 0.02049 0.03441 0.13679 D13 -0.08171 -0.00043 -0.01504 -0.01141 -0.02652 -0.10823 D14 3.09404 -0.00003 -0.00221 0.01002 0.00615 3.10018 D15 2.97592 0.00047 -0.01293 -0.01094 -0.02436 2.95156 D16 -0.13152 0.00088 -0.00010 0.01049 0.00831 -0.12321 D17 3.13244 0.00276 0.03999 0.05791 0.09623 -3.05452 D18 -0.06138 -0.00031 -0.01192 0.00976 -0.00192 -0.06330 D19 0.07632 0.00186 0.03753 0.05849 0.09487 0.17120 D20 -3.11750 -0.00121 -0.01438 0.01035 -0.00328 -3.12077 D21 0.07630 0.00024 0.01305 0.00744 0.02041 0.09672 D22 -3.09384 0.00053 0.01250 0.01612 0.02850 -3.06534 D23 -3.09857 -0.00020 0.00022 -0.01350 -0.01312 -3.11168 D24 0.01447 0.00009 -0.00033 -0.00482 -0.00503 0.00944 D25 -0.24153 0.00074 -0.02466 -0.02731 -0.05297 -0.29450 D26 2.98737 0.00046 -0.01174 -0.01145 -0.02116 2.96621 D27 2.93500 0.00111 -0.01129 -0.00570 -0.01893 2.91607 D28 -0.11929 0.00082 0.00163 0.01016 0.01289 -0.10640 D29 -0.02410 0.00006 -0.00495 -0.00016 -0.00510 -0.02920 D30 3.11471 0.00010 -0.00362 0.00220 -0.00125 3.11346 D31 -3.13610 -0.00020 -0.00408 -0.00893 -0.01309 3.13400 D32 0.00271 -0.00016 -0.00276 -0.00657 -0.00925 -0.00653 D33 1.61381 0.00048 -0.00446 0.00032 0.00145 1.61526 D34 -1.60997 0.00087 -0.01555 -0.01389 -0.02604 -1.63601 D35 -1.62383 0.00451 0.04709 0.05083 0.10033 -1.52350 D36 0.08019 -0.00098 0.01298 -0.01468 -0.00020 0.07999 D37 -2.11987 0.00073 0.01112 0.00388 0.01507 -2.10479 D38 1.78452 0.00103 0.01209 0.06323 0.06924 1.85376 D39 -2.23429 0.00153 0.01680 0.06930 0.08674 -2.14756 D40 -1.34172 -0.00475 -0.06368 -0.08134 -0.13928 -1.48100 D41 1.84866 -0.00199 -0.01514 -0.03762 -0.05150 1.79716 Item Value Threshold Converged? Maximum Force 0.017245 0.000450 NO RMS Force 0.003782 0.000300 NO Maximum Displacement 0.219353 0.001800 NO RMS Displacement 0.066659 0.001200 NO Predicted change in Energy=-8.633203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618018 0.721550 -0.126685 2 6 0 -0.269945 0.758044 -0.036133 3 6 0 0.467309 2.024731 0.042014 4 6 0 -0.307722 3.247463 0.095675 5 6 0 -1.755394 3.144452 -0.070797 6 6 0 -2.387302 1.952482 -0.159822 7 1 0 -2.170681 -0.215993 -0.183901 8 1 0 0.327826 -0.152506 -0.020782 9 6 0 0.302223 4.463177 0.217756 10 1 0 -2.303134 4.086419 -0.099628 11 1 0 -3.466407 1.869689 -0.258044 12 8 0 1.380330 4.507837 -1.488012 13 16 0 2.226309 3.419455 -1.948416 14 8 0 3.618387 3.374027 -2.205783 15 1 0 1.325243 4.615404 0.538714 16 1 0 -0.243086 5.391384 0.099538 17 6 0 1.813640 2.035850 -0.031299 18 1 0 2.459499 2.885104 0.087775 19 1 0 2.390512 1.119650 -0.090506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351604 0.000000 3 C 2.464819 1.467701 0.000000 4 C 2.854218 2.493192 1.448664 0.000000 5 C 2.427438 2.811175 2.491368 1.460849 0.000000 6 C 1.451927 2.434170 2.862650 2.463109 1.352045 7 H 1.089815 2.140884 3.468556 3.942627 3.387898 8 H 2.135767 1.089342 2.182604 3.460819 3.900288 9 C 4.219685 3.757638 2.450338 1.365612 2.460911 10 H 3.434015 3.900765 3.456295 2.173398 1.090023 11 H 2.179913 3.391515 3.948189 3.464198 2.141880 12 O 5.017896 4.346528 3.056207 2.635551 3.701363 13 S 5.037484 4.119613 3.000191 3.260246 4.410787 14 O 6.227216 5.164287 4.099083 4.552698 5.786916 15 H 4.926220 4.213585 2.773868 2.175803 3.467785 16 H 4.873291 4.635403 3.441267 2.144899 2.713815 17 C 3.675970 2.444204 1.348371 2.446284 3.737454 18 H 4.620942 3.462600 2.170519 2.790856 4.225841 19 H 4.028412 2.685469 2.129658 3.441325 4.613974 6 7 8 9 10 6 C 0.000000 7 H 2.179402 0.000000 8 H 3.438347 2.504631 0.000000 9 C 3.698607 5.307656 4.621913 0.000000 10 H 2.136444 4.305275 4.989654 2.651521 0.000000 11 H 1.086725 2.456517 4.306016 4.599471 2.508424 12 O 4.742255 6.051856 4.997932 2.018404 3.958928 13 S 5.161055 5.971894 4.480950 3.079572 4.937481 14 O 6.501926 7.105600 5.295134 4.249321 6.325172 15 H 4.621914 6.007167 4.903145 1.082940 3.721885 16 H 4.060908 5.936215 5.574507 1.083008 2.446712 17 C 4.203734 4.579181 2.645118 2.870248 4.599710 18 H 4.941919 5.579353 3.712530 2.676013 4.915379 19 H 4.850352 4.753646 2.424441 3.954131 5.552667 11 12 13 14 15 11 H 0.000000 12 O 5.653628 0.000000 13 S 6.137276 1.453351 0.000000 14 O 7.500068 2.609525 1.416398 0.000000 15 H 5.579757 2.030326 2.903107 3.785735 0.000000 16 H 4.787484 2.436483 3.765705 4.929017 1.804073 17 C 5.287525 2.901809 2.400000 3.126693 2.686549 18 H 6.022210 2.506187 2.118013 2.615812 2.117503 19 H 5.907125 3.801750 2.961063 3.326302 3.708235 16 17 18 19 16 H 0.000000 17 C 3.937874 0.000000 18 H 3.685857 1.073567 0.000000 19 H 5.021919 1.084301 1.775773 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.871545 -1.058827 -0.417056 2 6 0 -1.737196 -1.530101 0.146847 3 6 0 -0.658332 -0.635036 0.581656 4 6 0 -0.880628 0.790899 0.455483 5 6 0 -2.098084 1.233610 -0.219710 6 6 0 -3.054882 0.366904 -0.621436 7 1 0 -3.676263 -1.718626 -0.740768 8 1 0 -1.573753 -2.596219 0.299645 9 6 0 0.054522 1.689979 0.882152 10 1 0 -2.202120 2.308904 -0.364870 11 1 0 -3.973868 0.693026 -1.101102 12 8 0 1.601781 1.212687 -0.322894 13 16 0 2.080342 -0.142335 -0.539974 14 8 0 3.345625 -0.728352 -0.291326 15 1 0 0.872198 1.463573 1.555134 16 1 0 -0.020724 2.745884 0.653443 17 6 0 0.523434 -1.139646 0.990191 18 1 0 1.352602 -0.592677 1.397439 19 1 0 0.693474 -2.207869 1.065660 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0862832 0.6551931 0.5596873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.0444835261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 0.012820 -0.000074 -0.001984 Ang= 1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.663902856627E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0002 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 -0.000139229 0.000952260 -0.000077993 2 6 0.000800178 -0.001740127 0.000037206 3 6 -0.010447764 -0.008557492 0.002349089 4 6 -0.006442501 0.005938862 0.000988532 5 6 -0.000968401 0.003176724 0.000349725 6 6 0.001143959 -0.000820537 -0.000081662 7 1 0.000735735 -0.000101807 0.000148488 8 1 -0.000600719 -0.000336701 0.000354927 9 6 -0.003366157 0.004151390 0.002888158 10 1 -0.001259762 -0.000058776 -0.000147441 11 1 -0.000143386 0.000714147 -0.000093744 12 8 0.005568571 -0.004041433 -0.012401259 13 16 -0.010250197 0.009693237 -0.017052576 14 8 0.004586741 -0.001237371 0.000826350 15 1 -0.000463398 -0.000434803 0.006950320 16 1 -0.000457857 0.000843300 0.000195809 17 6 0.018501816 -0.008722735 -0.005978814 18 1 0.003170212 0.000835034 0.021079503 19 1 0.000032159 -0.000253171 -0.000334617 ------------------------------------------------------------------- Cartesian Forces: Max 0.021079503 RMS 0.005918930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017935787 RMS 0.003305738 Search for a local minimum. Step number 5 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.91D-03 DEPred=-8.63D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 1.4270D+00 1.5187D+00 Trust test= 1.15D+00 RLast= 5.06D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01325 0.01424 0.01710 0.01813 0.01967 Eigenvalues --- 0.01986 0.02040 0.02055 0.02140 0.02168 Eigenvalues --- 0.02193 0.02253 0.02312 0.03146 0.06356 Eigenvalues --- 0.08080 0.09224 0.11166 0.12469 0.15551 Eigenvalues --- 0.15886 0.15992 0.15999 0.16000 0.16062 Eigenvalues --- 0.16128 0.19016 0.21998 0.22736 0.23241 Eigenvalues --- 0.24752 0.33611 0.33656 0.33676 0.33686 Eigenvalues --- 0.34912 0.36517 0.37214 0.37285 0.39852 Eigenvalues --- 0.40056 0.41877 0.43937 0.44359 0.48509 Eigenvalues --- 0.49961 0.71356 0.87521 1.051461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.78257791D-03 EMin= 1.32521265D-02 Quartic linear search produced a step of 0.44617. Iteration 1 RMS(Cart)= 0.04801793 RMS(Int)= 0.00915787 Iteration 2 RMS(Cart)= 0.01204506 RMS(Int)= 0.00176477 Iteration 3 RMS(Cart)= 0.00019005 RMS(Int)= 0.00176277 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00176277 Iteration 1 RMS(Cart)= 0.00092123 RMS(Int)= 0.00042302 Iteration 2 RMS(Cart)= 0.00029848 RMS(Int)= 0.00046727 Iteration 3 RMS(Cart)= 0.00009895 RMS(Int)= 0.00049880 Iteration 4 RMS(Cart)= 0.00003310 RMS(Int)= 0.00051078 Iteration 5 RMS(Cart)= 0.00001111 RMS(Int)= 0.00051494 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00051635 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00051682 Iteration 8 RMS(Cart)= 0.00000042 RMS(Int)= 0.00051698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55416 0.00013 0.00313 -0.00514 -0.00200 2.55216 R2 2.74374 0.00127 0.00056 0.00121 0.00205 2.74579 R3 2.05945 -0.00029 0.00026 -0.00210 -0.00184 2.05762 R4 2.77355 0.00016 -0.00260 -0.00342 -0.00628 2.76727 R5 2.05856 -0.00004 0.00157 -0.00205 -0.00048 2.05808 R6 2.73758 0.01289 -0.03155 0.03731 0.00516 2.74274 R7 2.54805 0.01794 -0.00789 0.02462 0.01481 2.56286 R8 2.76060 0.00031 -0.00610 0.00610 -0.00001 2.76059 R9 2.58063 0.00201 0.00062 0.02292 0.02488 2.60552 R10 2.55499 0.00016 0.00204 -0.00237 -0.00007 2.55493 R11 2.05985 0.00059 0.00079 0.00112 0.00191 2.06176 R12 2.05361 0.00010 -0.00054 -0.00071 -0.00124 2.05237 R13 3.81423 0.00586 0.00000 0.00000 0.00000 3.81423 R14 2.04646 -0.00008 0.00553 0.00201 0.00756 2.05402 R15 2.04659 0.00093 0.00113 0.00494 0.00607 2.05266 R16 2.74644 -0.00294 -0.00345 -0.00229 -0.00461 2.74183 R17 3.83676 0.00669 0.07598 0.07725 0.15058 3.98734 R18 2.67660 0.00440 -0.01166 0.00034 -0.01132 2.66528 R19 4.53534 0.00496 0.00000 0.00000 0.00000 4.53534 R20 4.00247 0.01402 0.12627 0.17521 0.30747 4.30993 R21 2.02875 0.00335 0.00248 0.00271 0.00699 2.03574 R22 2.04903 0.00025 0.00522 -0.00086 0.00436 2.05339 A1 2.10260 0.00212 -0.00429 0.00744 0.00306 2.10566 A2 2.13239 -0.00177 0.00800 -0.00661 0.00142 2.13381 A3 2.04817 -0.00035 -0.00367 -0.00083 -0.00447 2.04371 A4 2.12690 -0.00103 -0.00310 -0.00346 -0.00721 2.11969 A5 2.12432 -0.00016 0.00690 0.00043 0.00760 2.13192 A6 2.03197 0.00120 -0.00374 0.00305 -0.00042 2.03155 A7 2.05068 -0.00139 0.00719 -0.00120 0.00711 2.05779 A8 2.10108 0.00100 0.01445 -0.00524 0.01152 2.11260 A9 2.12850 0.00035 -0.02163 0.00585 -0.01932 2.10918 A10 2.05605 0.00028 0.00163 -0.00324 -0.00223 2.05382 A11 2.11268 0.00100 -0.01063 0.00993 -0.00109 2.11159 A12 2.11248 -0.00133 0.00835 -0.00749 0.00135 2.11383 A13 2.13273 -0.00187 0.00057 -0.00588 -0.00543 2.12730 A14 2.02645 0.00209 -0.00755 0.00964 0.00214 2.02859 A15 2.12382 -0.00021 0.00706 -0.00369 0.00341 2.12723 A16 2.09242 0.00191 -0.00288 0.00626 0.00356 2.09598 A17 2.05284 -0.00022 -0.00405 -0.00073 -0.00488 2.04797 A18 2.13792 -0.00170 0.00693 -0.00552 0.00131 2.13924 A19 2.18165 -0.00095 0.02793 -0.00020 0.02626 2.20791 A20 2.12744 0.00067 -0.00314 0.00614 0.00296 2.13040 A21 1.96875 0.00028 -0.02581 -0.00856 -0.03396 1.93478 A22 1.95163 0.00200 0.02654 0.02650 0.05527 2.00690 A23 2.28323 -0.00038 0.01254 0.01452 0.02536 2.30859 A24 1.51924 0.00283 -0.05970 -0.00921 -0.06867 1.45057 A25 1.62922 -0.00378 0.00346 -0.02501 -0.01669 1.61252 A26 1.28943 0.00008 -0.03420 -0.03374 -0.06557 1.22386 A27 2.21578 -0.00419 0.00292 -0.03023 -0.03207 2.18371 A28 2.12612 0.00206 0.00977 0.01027 0.02001 2.14613 A29 1.93308 0.00189 -0.01590 0.01231 -0.00447 1.92861 A30 1.59751 -0.00512 -0.06680 -0.08828 -0.14957 1.44794 D1 0.00813 0.00011 -0.00168 0.00202 0.00065 0.00878 D2 -3.12967 -0.00021 -0.00788 -0.00447 -0.01200 3.14152 D3 -3.14041 0.00014 0.00282 0.00277 0.00573 -3.13468 D4 0.00497 -0.00019 -0.00338 -0.00372 -0.00691 -0.00194 D5 -0.02484 -0.00002 -0.00126 -0.00414 -0.00544 -0.03028 D6 3.11574 -0.00019 -0.00291 -0.00323 -0.00621 3.10954 D7 3.12338 -0.00003 -0.00566 -0.00483 -0.01029 3.11309 D8 -0.01922 -0.00021 -0.00731 -0.00392 -0.01106 -0.03028 D9 0.05994 -0.00039 0.00850 0.00013 0.00845 0.06839 D10 -3.00120 0.00009 0.00936 0.00801 0.01850 -2.98270 D11 -3.08526 -0.00008 0.01449 0.00629 0.02042 -3.06484 D12 0.13679 0.00040 0.01535 0.01417 0.03047 0.16726 D13 -0.10823 0.00023 -0.01183 -0.00078 -0.01262 -0.12085 D14 3.10018 0.00133 0.00274 0.01308 0.01483 3.11501 D15 2.95156 -0.00023 -0.01087 -0.00934 -0.02114 2.93042 D16 -0.12321 0.00087 0.00371 0.00451 0.00631 -0.11690 D17 -3.05452 0.00315 0.04294 0.06453 0.10587 -2.94864 D18 -0.06330 0.00114 -0.00086 -0.00392 -0.00372 -0.06702 D19 0.17120 0.00373 0.04233 0.07313 0.11492 0.28612 D20 -3.12077 0.00173 -0.00146 0.00469 0.00533 -3.11544 D21 0.09672 -0.00011 0.00911 -0.00143 0.00765 0.10437 D22 -3.06534 0.00014 0.01272 0.00267 0.01519 -3.05015 D23 -3.11168 -0.00112 -0.00585 -0.01458 -0.01994 -3.13163 D24 0.00944 -0.00086 -0.00225 -0.01049 -0.01240 -0.00296 D25 -0.29450 -0.00103 -0.02363 -0.03661 -0.06198 -0.35648 D26 2.96621 -0.00112 -0.00944 -0.00697 -0.01466 2.95155 D27 2.91607 0.00004 -0.00844 -0.02250 -0.03343 2.88264 D28 -0.10640 -0.00005 0.00575 0.00714 0.01389 -0.09251 D29 -0.02920 -0.00014 -0.00228 0.00320 0.00087 -0.02832 D30 3.11346 0.00004 -0.00056 0.00224 0.00168 3.11514 D31 3.13400 -0.00044 -0.00584 -0.00127 -0.00707 3.12693 D32 -0.00653 -0.00025 -0.00413 -0.00223 -0.00626 -0.01279 D33 1.61526 -0.00197 0.00065 0.00053 0.00661 1.62187 D34 -1.63601 -0.00186 -0.01162 -0.02592 -0.03453 -1.67054 D35 -1.52350 0.00092 0.04477 0.01725 0.06547 -1.45802 D36 0.07999 -0.00163 -0.00009 -0.02409 -0.02028 0.05971 D37 -2.10479 -0.00257 0.00673 0.02869 0.03524 -2.06955 D38 1.85376 0.00230 0.03089 0.05625 0.08342 1.93718 D39 -2.14756 0.00207 0.03870 0.07093 0.11073 -2.03683 D40 -1.48100 0.00106 -0.06214 -0.03553 -0.08903 -1.57003 D41 1.79716 0.00279 -0.02298 0.02630 0.00675 1.80390 Item Value Threshold Converged? Maximum Force 0.017763 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.239514 0.001800 NO RMS Displacement 0.057417 0.001200 NO Predicted change in Energy=-4.608985D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599946 0.725216 -0.155091 2 6 0 -0.254207 0.757653 -0.045969 3 6 0 0.473903 2.024242 0.054090 4 6 0 -0.300936 3.249725 0.120095 5 6 0 -1.745545 3.150314 -0.073000 6 6 0 -2.370287 1.956785 -0.187517 7 1 0 -2.155080 -0.208948 -0.223959 8 1 0 0.347121 -0.149983 -0.019302 9 6 0 0.318301 4.475112 0.246615 10 1 0 -2.293496 4.093155 -0.107050 11 1 0 -3.446169 1.869156 -0.307269 12 8 0 1.345478 4.474378 -1.490872 13 16 0 2.141268 3.375009 -2.003951 14 8 0 3.519341 3.247281 -2.275708 15 1 0 1.326212 4.655667 0.611248 16 1 0 -0.221933 5.409517 0.124514 17 6 0 1.827568 2.060559 -0.020566 18 1 0 2.438191 2.917423 0.210576 19 1 0 2.439804 1.165959 -0.095221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350545 0.000000 3 C 2.456028 1.464378 0.000000 4 C 2.852420 2.498036 1.451393 0.000000 5 C 2.430851 2.819511 2.492015 1.460843 0.000000 6 C 1.453010 2.436339 2.855230 2.459376 1.352009 7 H 1.088843 2.139934 3.460636 3.939371 3.387499 8 H 2.139038 1.089087 2.179154 3.463730 3.908208 9 C 4.231165 3.772648 2.463340 1.378780 2.473197 10 H 3.438943 3.909987 3.459026 2.175606 1.091035 11 H 2.177222 3.390035 3.939746 3.461373 2.142048 12 O 4.951369 4.296602 3.024850 2.608768 3.649374 13 S 4.943316 4.052474 2.973249 3.239078 4.345845 14 O 6.088097 5.040798 4.024733 4.509367 5.707919 15 H 4.959649 4.257249 2.821569 2.205791 3.488548 16 H 4.890785 4.655099 3.456767 2.161241 2.732107 17 C 3.680910 2.456013 1.356209 2.442219 3.735967 18 H 4.609342 3.461131 2.163490 2.760694 4.199797 19 H 4.064163 2.725222 2.150282 3.449652 4.631987 6 7 8 9 10 6 C 0.000000 7 H 2.176705 0.000000 8 H 3.442539 2.511249 0.000000 9 C 3.709305 5.317845 4.632823 0.000000 10 H 2.139263 4.305916 4.998477 2.663166 0.000000 11 H 1.086068 2.447932 4.306843 4.611836 2.512949 12 O 4.673748 5.982685 4.954488 2.018404 3.911831 13 S 5.066055 5.871263 4.425309 3.098142 4.876586 14 O 6.380723 6.953722 5.166793 4.256329 6.261600 15 H 4.646083 6.039987 4.944743 1.086941 3.732915 16 H 4.078498 5.951945 5.590398 1.086221 2.465320 17 C 4.202455 4.588412 2.660493 2.859954 4.595878 18 H 4.919630 5.573254 3.719462 2.630899 4.885907 19 H 4.875541 4.797906 2.473215 3.945646 5.565316 11 12 13 14 15 11 H 0.000000 12 O 5.581038 0.000000 13 S 6.030404 1.450912 0.000000 14 O 7.368331 2.616756 1.410408 0.000000 15 H 5.602137 2.110010 3.023849 3.889457 0.000000 16 H 4.807941 2.437362 3.775488 4.943021 1.789400 17 C 5.284992 2.867182 2.400000 3.058768 2.717559 18 H 5.999394 2.552069 2.280718 2.731171 2.102029 19 H 5.931622 3.753802 2.934668 3.201847 3.730583 16 17 18 19 16 H 0.000000 17 C 3.928998 0.000000 18 H 3.646122 1.077266 0.000000 19 H 5.014072 1.086608 1.777960 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.811796 -1.091804 -0.420602 2 6 0 -1.690329 -1.538780 0.184788 3 6 0 -0.641033 -0.617391 0.625721 4 6 0 -0.878359 0.806142 0.471542 5 6 0 -2.077897 1.219512 -0.252541 6 6 0 -3.006780 0.327367 -0.663855 7 1 0 -3.602997 -1.764399 -0.748011 8 1 0 -1.518939 -2.596585 0.379171 9 6 0 0.053071 1.730880 0.893837 10 1 0 -2.188063 2.290083 -0.431704 11 1 0 -3.913989 0.624657 -1.181672 12 8 0 1.570620 1.210908 -0.331166 13 16 0 2.036785 -0.141192 -0.575419 14 8 0 3.267534 -0.781018 -0.320218 15 1 0 0.846023 1.565302 1.618579 16 1 0 -0.021149 2.783327 0.635533 17 6 0 0.556344 -1.079287 1.064176 18 1 0 1.306839 -0.484695 1.557856 19 1 0 0.779164 -2.137563 1.169622 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155581 0.6730881 0.5759002 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5464018278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.011285 -0.001197 -0.002061 Ang= 1.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.107660755509E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 1.0000 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 -0.002841560 0.001735594 0.000098318 2 6 0.002600106 -0.000468922 0.000102872 3 6 -0.004412146 -0.003758261 0.001912301 4 6 0.000184418 0.013291922 0.001598151 5 6 0.001701070 0.004282252 0.000586992 6 6 0.001360075 -0.002434868 -0.000318724 7 1 0.000577643 -0.000746579 0.000033841 8 1 -0.000802586 -0.000515725 -0.000183059 9 6 -0.006576444 -0.003094461 0.001160580 10 1 -0.000966969 -0.000739300 0.000216597 11 1 -0.000552480 0.000951923 -0.000090460 12 8 0.002237656 -0.000549554 -0.008299493 13 16 -0.013897184 0.003805864 -0.005257444 14 8 0.010093687 -0.000962236 -0.000855486 15 1 -0.001873764 -0.004611806 0.002377702 16 1 -0.001149298 -0.001624970 -0.000736497 17 6 0.015019055 -0.005934083 -0.003731731 18 1 0.001849098 0.000584077 0.012352956 19 1 -0.002550376 0.000789133 -0.000967416 ------------------------------------------------------------------- Cartesian Forces: Max 0.015019055 RMS 0.004607138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011799846 RMS 0.002729629 Search for a local minimum. Step number 6 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.56D-03 DEPred=-4.61D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 2.4000D+00 1.4267D+00 Trust test= 1.21D+00 RLast= 4.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01242 0.01428 0.01636 0.01825 0.01898 Eigenvalues --- 0.01985 0.02038 0.02086 0.02141 0.02169 Eigenvalues --- 0.02203 0.02256 0.02312 0.02574 0.06529 Eigenvalues --- 0.07818 0.09476 0.11453 0.12639 0.15620 Eigenvalues --- 0.15946 0.16000 0.16000 0.16016 0.16112 Eigenvalues --- 0.16118 0.18496 0.21998 0.22640 0.23068 Eigenvalues --- 0.24666 0.33614 0.33655 0.33686 0.33686 Eigenvalues --- 0.35337 0.36836 0.37229 0.37397 0.39525 Eigenvalues --- 0.40125 0.41788 0.43213 0.47788 0.48536 Eigenvalues --- 0.50985 0.66261 0.87322 1.051671000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.94673022D-03 EMin= 1.24159891D-02 Quartic linear search produced a step of 0.68233. Iteration 1 RMS(Cart)= 0.03824187 RMS(Int)= 0.01030918 Iteration 2 RMS(Cart)= 0.01376053 RMS(Int)= 0.00150974 Iteration 3 RMS(Cart)= 0.00024890 RMS(Int)= 0.00150647 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00150647 Iteration 1 RMS(Cart)= 0.00070903 RMS(Int)= 0.00032154 Iteration 2 RMS(Cart)= 0.00022880 RMS(Int)= 0.00035502 Iteration 3 RMS(Cart)= 0.00007462 RMS(Int)= 0.00037844 Iteration 4 RMS(Cart)= 0.00002444 RMS(Int)= 0.00038715 Iteration 5 RMS(Cart)= 0.00000802 RMS(Int)= 0.00039010 Iteration 6 RMS(Cart)= 0.00000263 RMS(Int)= 0.00039108 Iteration 7 RMS(Cart)= 0.00000086 RMS(Int)= 0.00039141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55216 0.00205 -0.00137 0.00583 0.00450 2.55666 R2 2.74579 -0.00037 0.00140 -0.00656 -0.00492 2.74088 R3 2.05762 0.00034 -0.00125 0.00215 0.00090 2.05851 R4 2.76727 0.00041 -0.00428 -0.00480 -0.00929 2.75799 R5 2.05808 -0.00002 -0.00033 -0.00010 -0.00043 2.05765 R6 2.74274 0.00828 0.00352 0.00571 0.00815 2.75089 R7 2.56286 0.01025 0.01011 0.00598 0.01469 2.57756 R8 2.76059 -0.00156 -0.00001 -0.00816 -0.00822 2.75238 R9 2.60552 -0.01180 0.01698 -0.03722 -0.01988 2.58564 R10 2.55493 0.00077 -0.00005 0.00226 0.00242 2.55734 R11 2.06176 -0.00016 0.00131 -0.00131 0.00000 2.06175 R12 2.05237 0.00048 -0.00085 0.00227 0.00143 2.05380 R13 3.81423 0.00381 0.00000 0.00000 0.00000 3.81423 R14 2.05402 -0.00220 0.00516 -0.00878 -0.00374 2.05028 R15 2.05266 -0.00074 0.00414 -0.00379 0.00036 2.05302 R16 2.74183 -0.00106 -0.00315 -0.00306 -0.00476 2.73707 R17 3.98734 0.00289 0.10275 0.03087 0.13126 4.11860 R18 2.66528 0.01011 -0.00772 0.01375 0.00602 2.67131 R19 4.53534 0.00082 0.00000 0.00000 0.00000 4.53534 R20 4.30993 0.00824 0.20980 0.10240 0.31626 4.62619 R21 2.03574 0.00166 0.00477 0.00537 0.01128 2.04702 R22 2.05339 -0.00202 0.00297 -0.00990 -0.00692 2.04647 A1 2.10566 0.00100 0.00209 0.00077 0.00277 2.10844 A2 2.13381 -0.00141 0.00097 -0.00515 -0.00414 2.12967 A3 2.04371 0.00040 -0.00305 0.00438 0.00137 2.04508 A4 2.11969 -0.00029 -0.00492 0.00196 -0.00352 2.11617 A5 2.13192 -0.00085 0.00519 -0.00595 -0.00052 2.13140 A6 2.03155 0.00114 -0.00028 0.00398 0.00392 2.03547 A7 2.05779 -0.00199 0.00485 -0.00620 -0.00049 2.05730 A8 2.11260 0.00005 0.00786 -0.00652 0.00332 2.11592 A9 2.10918 0.00190 -0.01318 0.01126 -0.00518 2.10400 A10 2.05382 0.00114 -0.00152 0.00708 0.00535 2.05917 A11 2.11159 0.00154 -0.00074 0.00130 -0.00103 2.11056 A12 2.11383 -0.00274 0.00092 -0.00980 -0.00787 2.10597 A13 2.12730 -0.00086 -0.00371 -0.00227 -0.00619 2.12111 A14 2.02859 0.00163 0.00146 0.00763 0.00918 2.03776 A15 2.12723 -0.00077 0.00233 -0.00536 -0.00295 2.12428 A16 2.09598 0.00105 0.00243 0.00017 0.00270 2.09868 A17 2.04797 0.00049 -0.00333 0.00540 0.00202 2.04998 A18 2.13924 -0.00154 0.00089 -0.00556 -0.00472 2.13451 A19 2.20791 -0.00250 0.01792 -0.02308 -0.00726 2.20065 A20 2.13040 -0.00074 0.00202 -0.00404 -0.00170 2.12869 A21 1.93478 0.00321 -0.02317 0.02696 0.00435 1.93913 A22 2.00690 -0.00127 0.03771 -0.02520 0.01416 2.02106 A23 2.30859 -0.00042 0.01731 -0.00284 0.01288 2.32147 A24 1.45057 0.00340 -0.04686 0.02057 -0.02591 1.42466 A25 1.61252 -0.00371 -0.01139 -0.01895 -0.02644 1.58609 A26 1.22386 0.00085 -0.04474 -0.01239 -0.05573 1.16813 A27 2.18371 -0.00424 -0.02188 -0.00876 -0.03277 2.15094 A28 2.14613 0.00060 0.01365 -0.01234 0.00027 2.14641 A29 1.92861 0.00347 -0.00305 0.01826 0.01270 1.94131 A30 1.44794 -0.00371 -0.10206 -0.04868 -0.14554 1.30240 D1 0.00878 0.00010 0.00044 0.00566 0.00640 0.01518 D2 3.14152 -0.00005 -0.00819 0.00391 -0.00383 3.13769 D3 -3.13468 0.00008 0.00391 0.00319 0.00715 -3.12753 D4 -0.00194 -0.00007 -0.00472 0.00143 -0.00308 -0.00502 D5 -0.03028 0.00003 -0.00371 0.00083 -0.00296 -0.03324 D6 3.10954 -0.00006 -0.00424 -0.00018 -0.00454 3.10499 D7 3.11309 0.00005 -0.00702 0.00319 -0.00367 3.10942 D8 -0.03028 -0.00004 -0.00755 0.00218 -0.00525 -0.03553 D9 0.06839 -0.00057 0.00577 -0.01484 -0.00930 0.05908 D10 -2.98270 -0.00004 0.01262 0.00289 0.01676 -2.96594 D11 -3.06484 -0.00042 0.01393 -0.01313 0.00041 -3.06443 D12 0.16726 0.00011 0.02079 0.00460 0.02647 0.19373 D13 -0.12085 0.00052 -0.00861 0.01627 0.00770 -0.11315 D14 3.11501 0.00136 0.01012 0.03388 0.04378 -3.12439 D15 2.93042 -0.00011 -0.01442 -0.00239 -0.01771 2.91271 D16 -0.11690 0.00073 0.00431 0.01521 0.01836 -0.09853 D17 -2.94864 0.00169 0.07224 0.03169 0.10277 -2.84587 D18 -0.06702 0.00132 -0.00254 0.01959 0.01859 -0.04844 D19 0.28612 0.00244 0.07842 0.05088 0.12926 0.41538 D20 -3.11544 0.00207 0.00364 0.03878 0.04508 -3.07037 D21 0.10437 -0.00028 0.00522 -0.01024 -0.00494 0.09942 D22 -3.05015 -0.00016 0.01036 -0.01044 -0.00013 -3.05029 D23 -3.13163 -0.00088 -0.01361 -0.02724 -0.04053 3.11103 D24 -0.00296 -0.00076 -0.00846 -0.02743 -0.03572 -0.03868 D25 -0.35648 -0.00059 -0.04229 -0.02553 -0.06954 -0.42602 D26 2.95155 -0.00067 -0.01000 -0.02668 -0.03586 2.91570 D27 2.88264 0.00006 -0.02281 -0.00825 -0.03322 2.84942 D28 -0.09251 -0.00002 0.00948 -0.00940 0.00046 -0.09206 D29 -0.02832 -0.00001 0.00060 0.00178 0.00223 -0.02609 D30 3.11514 0.00008 0.00115 0.00283 0.00388 3.11903 D31 3.12693 -0.00016 -0.00482 0.00189 -0.00291 3.12402 D32 -0.01279 -0.00007 -0.00427 0.00294 -0.00125 -0.01404 D33 1.62187 -0.00007 0.00451 0.02187 0.02961 1.65148 D34 -1.67054 -0.00025 -0.02356 0.02096 -0.00135 -1.67189 D35 -1.45802 -0.00062 0.04467 0.00092 0.04829 -1.40974 D36 0.05971 -0.00250 -0.01384 -0.00555 -0.01508 0.04463 D37 -2.06955 -0.00285 0.02405 -0.02078 0.00327 -2.06628 D38 1.93718 0.00016 0.05692 -0.00802 0.04742 1.98460 D39 -2.03683 0.00003 0.07555 -0.00961 0.06681 -1.97001 D40 -1.57003 0.00183 -0.06075 -0.02021 -0.07336 -1.64338 D41 1.80390 0.00238 0.00460 -0.00594 0.00282 1.80672 Item Value Threshold Converged? Maximum Force 0.011728 0.000450 NO RMS Force 0.002719 0.000300 NO Maximum Displacement 0.255023 0.001800 NO RMS Displacement 0.048911 0.001200 NO Predicted change in Energy=-2.622913D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.579298 0.739613 -0.180299 2 6 0 -0.232284 0.768859 -0.057363 3 6 0 0.488561 2.030874 0.075808 4 6 0 -0.293088 3.256797 0.148069 5 6 0 -1.731476 3.163466 -0.060987 6 6 0 -2.349992 1.968121 -0.202327 7 1 0 -2.131162 -0.195510 -0.267515 8 1 0 0.366878 -0.140050 -0.034830 9 6 0 0.319104 4.475939 0.253204 10 1 0 -2.285546 4.102887 -0.090085 11 1 0 -3.424908 1.882942 -0.338287 12 8 0 1.293717 4.438125 -1.513900 13 16 0 2.066957 3.332046 -2.039766 14 8 0 3.444679 3.158222 -2.304192 15 1 0 1.310168 4.660949 0.654087 16 1 0 -0.221681 5.406014 0.102214 17 6 0 1.849332 2.079939 -0.003873 18 1 0 2.434602 2.921827 0.345528 19 1 0 2.465027 1.197159 -0.123820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352928 0.000000 3 C 2.451323 1.459464 0.000000 4 C 2.845765 2.497146 1.455707 0.000000 5 C 2.431554 2.825196 2.496005 1.456495 0.000000 6 C 1.450409 2.438018 2.852838 2.452411 1.353288 7 H 1.089319 2.140072 3.455085 3.933148 3.388971 8 H 2.140693 1.088861 2.177145 3.465195 3.913692 9 C 4.213311 3.760708 2.457341 1.368261 2.454829 10 H 3.437811 3.915699 3.466472 2.177722 1.091033 11 H 2.176796 3.393073 3.938096 3.454319 2.141109 12 O 4.869466 4.232457 2.995047 2.583724 3.589917 13 S 4.844947 3.973206 2.942795 3.219022 4.286267 14 O 5.966652 4.927205 3.959033 4.471488 5.641328 15 H 4.941871 4.246609 2.815446 2.190463 3.464880 16 H 4.868083 4.639912 3.449160 2.150891 2.708346 17 C 3.685526 2.460675 1.363985 2.449090 3.741588 18 H 4.598907 3.451069 2.157226 2.755266 4.192834 19 H 4.070516 2.731912 2.154379 3.453003 4.634754 6 7 8 9 10 6 C 0.000000 7 H 2.175646 0.000000 8 H 3.442938 2.509466 0.000000 9 C 3.690629 5.300697 4.625213 0.000000 10 H 2.138687 4.304827 5.004090 2.653529 0.000000 11 H 1.086823 2.449235 4.308389 4.592507 2.507570 12 O 4.593230 5.895239 4.899629 2.018404 3.866621 13 S 4.974527 5.762702 4.354939 3.101805 4.831122 14 O 6.277929 6.818033 5.049897 4.248043 6.215315 15 H 4.624019 6.023064 4.941052 1.084963 3.714080 16 H 4.054820 5.929577 5.578889 1.086409 2.448398 17 C 4.205498 4.592550 2.669641 2.854558 4.604016 18 H 4.909384 5.562358 3.714196 2.626618 4.885127 19 H 4.876982 4.804699 2.489634 3.936690 5.568872 11 12 13 14 15 11 H 0.000000 12 O 5.493309 0.000000 13 S 5.929209 1.448394 0.000000 14 O 7.258260 2.624757 1.413595 0.000000 15 H 5.578806 2.179470 3.097669 3.945344 0.000000 16 H 4.781917 2.417657 3.758628 4.928038 1.790600 17 C 5.288501 2.854809 2.399999 2.999882 2.717576 18 H 5.990054 2.656738 2.448075 2.845550 2.093825 19 H 5.933601 3.715932 2.896041 3.091845 3.733186 16 17 18 19 16 H 0.000000 17 C 3.919582 0.000000 18 H 3.645028 1.083235 0.000000 19 H 4.998395 1.082944 1.787650 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747240 -1.119764 -0.434042 2 6 0 -1.631589 -1.548059 0.200230 3 6 0 -0.618049 -0.607572 0.667409 4 6 0 -0.878997 0.814396 0.497127 5 6 0 -2.062927 1.206639 -0.255091 6 6 0 -2.962236 0.292174 -0.686818 7 1 0 -3.517749 -1.809444 -0.776495 8 1 0 -1.450116 -2.602146 0.404159 9 6 0 0.037039 1.749947 0.894317 10 1 0 -2.192539 2.272979 -0.446070 11 1 0 -3.860133 0.572752 -1.231096 12 8 0 1.525461 1.214798 -0.359545 13 16 0 1.993313 -0.133976 -0.604021 14 8 0 3.209740 -0.798008 -0.325420 15 1 0 0.798424 1.615920 1.655549 16 1 0 -0.038419 2.791779 0.595691 17 6 0 0.593040 -1.040715 1.121394 18 1 0 1.259868 -0.425607 1.713323 19 1 0 0.851814 -2.089207 1.201833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9675122 0.6916822 0.5925899 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3531673028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006468 -0.001129 -0.003883 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.197056023228E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9999 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 -0.001216865 0.000442520 0.000173106 2 6 -0.000146076 -0.001234287 0.000020298 3 6 -0.000118756 -0.000328912 0.000474343 4 6 -0.001421765 0.000084962 0.000022195 5 6 -0.001227394 0.001123828 -0.000101655 6 6 0.000047899 -0.001475316 -0.000441452 7 1 0.000520873 -0.000599101 -0.000018645 8 1 -0.000722366 -0.000554490 -0.000427251 9 6 -0.000494311 0.007963625 0.002646986 10 1 -0.000620706 -0.000605859 0.000439225 11 1 -0.000335129 0.000685702 0.000050210 12 8 0.000449606 0.002450288 -0.005298920 13 16 -0.008473152 -0.001203024 0.001869904 14 8 0.007486295 0.000061730 -0.001018408 15 1 0.000261232 -0.003789059 -0.000161977 16 1 -0.000910846 -0.000689186 -0.000501854 17 6 0.007604847 -0.001882508 -0.000436946 18 1 0.000838224 -0.000507703 0.003446020 19 1 -0.001521610 0.000056792 -0.000735177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008473152 RMS 0.002463786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007479221 RMS 0.001555858 Search for a local minimum. Step number 7 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.05D-03 DEPred=-2.62D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-01 DXNew= 2.4000D+00 1.3594D+00 Trust test= 1.16D+00 RLast= 4.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01312 0.01364 0.01543 0.01831 0.01920 Eigenvalues --- 0.02000 0.02047 0.02102 0.02140 0.02168 Eigenvalues --- 0.02189 0.02274 0.02305 0.02420 0.06649 Eigenvalues --- 0.07648 0.09582 0.11173 0.12739 0.15260 Eigenvalues --- 0.15787 0.15999 0.16001 0.16008 0.16019 Eigenvalues --- 0.16307 0.17819 0.21997 0.22675 0.22840 Eigenvalues --- 0.24537 0.33614 0.33657 0.33678 0.33687 Eigenvalues --- 0.35363 0.37010 0.37210 0.37265 0.39071 Eigenvalues --- 0.40171 0.42043 0.42969 0.48493 0.49269 Eigenvalues --- 0.52612 0.64688 0.85492 1.052271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10274440D-03 EMin= 1.31170248D-02 Quartic linear search produced a step of 0.27368. Iteration 1 RMS(Cart)= 0.02398548 RMS(Int)= 0.00048989 Iteration 2 RMS(Cart)= 0.00046601 RMS(Int)= 0.00028136 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00028136 Iteration 1 RMS(Cart)= 0.00008440 RMS(Int)= 0.00003852 Iteration 2 RMS(Cart)= 0.00002726 RMS(Int)= 0.00004252 Iteration 3 RMS(Cart)= 0.00000880 RMS(Int)= 0.00004529 Iteration 4 RMS(Cart)= 0.00000284 RMS(Int)= 0.00004631 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00004665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55666 0.00067 0.00123 0.00184 0.00312 2.55978 R2 2.74088 -0.00010 -0.00135 -0.00285 -0.00412 2.73676 R3 2.05851 0.00025 0.00025 0.00125 0.00150 2.06001 R4 2.75799 0.00256 -0.00254 0.00527 0.00270 2.76068 R5 2.05765 0.00006 -0.00012 0.00067 0.00055 2.05820 R6 2.75089 0.00472 0.00223 0.00906 0.01092 2.76181 R7 2.57756 0.00479 0.00402 0.00855 0.01244 2.59000 R8 2.75238 0.00214 -0.00225 0.00500 0.00271 2.75509 R9 2.58564 0.00335 -0.00544 0.01539 0.00976 2.59540 R10 2.55734 0.00078 0.00066 0.00240 0.00310 2.56044 R11 2.06175 -0.00022 0.00000 -0.00040 -0.00040 2.06135 R12 2.05380 0.00027 0.00039 0.00131 0.00170 2.05550 R13 3.81423 0.00261 0.00000 0.00000 0.00000 3.81423 R14 2.05028 -0.00055 -0.00102 -0.00178 -0.00289 2.04739 R15 2.05302 -0.00007 0.00010 -0.00038 -0.00028 2.05273 R16 2.73707 0.00148 -0.00130 -0.00058 -0.00153 2.73554 R17 4.11860 0.00084 0.03592 0.00090 0.03651 4.15511 R18 2.67131 0.00748 0.00165 0.01053 0.01218 2.68349 R19 4.53534 -0.00014 0.00000 0.00000 0.00000 4.53534 R20 4.62619 0.00187 0.08655 0.03227 0.11922 4.74541 R21 2.04702 0.00055 0.00309 0.00307 0.00646 2.05347 R22 2.04647 -0.00083 -0.00189 -0.00266 -0.00456 2.04191 A1 2.10844 0.00047 0.00076 -0.00002 0.00072 2.10916 A2 2.12967 -0.00101 -0.00113 -0.00523 -0.00636 2.12331 A3 2.04508 0.00054 0.00038 0.00525 0.00564 2.05071 A4 2.11617 0.00073 -0.00096 0.00485 0.00376 2.11993 A5 2.13140 -0.00135 -0.00014 -0.00915 -0.00923 2.12216 A6 2.03547 0.00061 0.00107 0.00430 0.00543 2.04090 A7 2.05730 -0.00147 -0.00013 -0.00483 -0.00492 2.05238 A8 2.11592 -0.00030 0.00091 -0.00644 -0.00510 2.11082 A9 2.10400 0.00176 -0.00142 0.01147 0.00946 2.11346 A10 2.05917 -0.00034 0.00146 -0.00043 0.00105 2.06022 A11 2.11056 0.00049 -0.00028 0.00313 0.00222 2.11279 A12 2.10597 -0.00019 -0.00215 -0.00212 -0.00383 2.10213 A13 2.12111 0.00031 -0.00169 0.00291 0.00108 2.12219 A14 2.03776 0.00064 0.00251 0.00368 0.00626 2.04402 A15 2.12428 -0.00095 -0.00081 -0.00662 -0.00736 2.11692 A16 2.09868 0.00036 0.00074 -0.00037 0.00035 2.09903 A17 2.04998 0.00055 0.00055 0.00504 0.00561 2.05559 A18 2.13451 -0.00091 -0.00129 -0.00466 -0.00595 2.12857 A19 2.20065 -0.00251 -0.00199 -0.02032 -0.02277 2.17788 A20 2.12869 0.00005 -0.00047 0.00203 0.00175 2.13044 A21 1.93913 0.00252 0.00119 0.01952 0.02084 1.95997 A22 2.02106 -0.00252 0.00387 -0.03449 -0.03050 1.99056 A23 2.32147 -0.00145 0.00353 -0.01454 -0.01131 2.31016 A24 1.42466 0.00413 -0.00709 0.03607 0.02916 1.45382 A25 1.58609 -0.00237 -0.00723 -0.00671 -0.01325 1.57284 A26 1.16813 0.00095 -0.01525 -0.00029 -0.01544 1.15269 A27 2.15094 -0.00153 -0.00897 0.00251 -0.00650 2.14444 A28 2.14641 -0.00030 0.00007 -0.00839 -0.00856 2.13784 A29 1.94131 0.00174 0.00348 0.00866 0.01156 1.95287 A30 1.30240 -0.00096 -0.03983 -0.01471 -0.05353 1.24887 D1 0.01518 0.00002 0.00175 -0.00109 0.00075 0.01593 D2 3.13769 -0.00007 -0.00105 -0.00093 -0.00188 3.13581 D3 -3.12753 0.00008 0.00196 0.00212 0.00411 -3.12342 D4 -0.00502 -0.00001 -0.00084 0.00228 0.00148 -0.00354 D5 -0.03324 0.00016 -0.00081 0.00595 0.00517 -0.02807 D6 3.10499 0.00011 -0.00124 0.00886 0.00760 3.11259 D7 3.10942 0.00010 -0.00100 0.00290 0.00195 3.11137 D8 -0.03553 0.00005 -0.00144 0.00580 0.00438 -0.03115 D9 0.05908 -0.00047 -0.00255 -0.01334 -0.01594 0.04314 D10 -2.96594 -0.00046 0.00459 -0.01603 -0.01127 -2.97721 D11 -3.06443 -0.00036 0.00011 -0.01335 -0.01328 -3.07771 D12 0.19373 -0.00035 0.00724 -0.01604 -0.00860 0.18512 D13 -0.11315 0.00071 0.00211 0.02264 0.02473 -0.08842 D14 -3.12439 0.00107 0.01198 0.01774 0.02979 -3.09461 D15 2.91271 0.00056 -0.00485 0.02407 0.01903 2.93174 D16 -0.09853 0.00092 0.00503 0.01917 0.02409 -0.07444 D17 -2.84587 0.00110 0.02813 0.00892 0.03700 -2.80887 D18 -0.04844 0.00108 0.00509 0.02094 0.02638 -0.02206 D19 0.41538 0.00133 0.03538 0.00728 0.04284 0.45822 D20 -3.07037 0.00131 0.01234 0.01930 0.03221 -3.03816 D21 0.09942 -0.00042 -0.00135 -0.01816 -0.01950 0.07992 D22 -3.05029 -0.00038 -0.00004 -0.02239 -0.02241 -3.07269 D23 3.11103 -0.00073 -0.01109 -0.01287 -0.02406 3.08697 D24 -0.03868 -0.00068 -0.00978 -0.01709 -0.02696 -0.06564 D25 -0.42602 0.00029 -0.01903 0.01250 -0.00686 -0.43288 D26 2.91570 -0.00040 -0.00981 0.00195 -0.00798 2.90772 D27 2.84942 0.00067 -0.00909 0.00733 -0.00206 2.84735 D28 -0.09206 -0.00002 0.00013 -0.00321 -0.00317 -0.09523 D29 -0.02609 0.00000 0.00061 0.00400 0.00455 -0.02154 D30 3.11903 0.00005 0.00106 0.00093 0.00200 3.12103 D31 3.12402 -0.00005 -0.00080 0.00838 0.00752 3.13154 D32 -0.01404 0.00000 -0.00034 0.00531 0.00496 -0.00908 D33 1.65148 -0.00073 0.00810 -0.01456 -0.00646 1.64502 D34 -1.67189 -0.00028 -0.00037 -0.00615 -0.00677 -1.67866 D35 -1.40974 -0.00150 0.01321 -0.00828 0.00542 -1.40432 D36 0.04463 -0.00048 -0.00413 0.02062 0.01728 0.06190 D37 -2.06628 -0.00135 0.00090 -0.04243 -0.04137 -2.10764 D38 1.98460 0.00054 0.01298 -0.02591 -0.01279 1.97180 D39 -1.97001 -0.00098 0.01829 -0.04371 -0.02524 -1.99525 D40 -1.64338 0.00134 -0.02008 0.00906 -0.00994 -1.65332 D41 1.80672 0.00164 0.00077 0.00118 0.00284 1.80956 Item Value Threshold Converged? Maximum Force 0.007479 0.000450 NO RMS Force 0.001539 0.000300 NO Maximum Displacement 0.121031 0.001800 NO RMS Displacement 0.023998 0.001200 NO Predicted change in Energy=-7.071640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575105 0.745541 -0.193215 2 6 0 -0.226524 0.775819 -0.069547 3 6 0 0.497189 2.035769 0.081998 4 6 0 -0.290582 3.264812 0.151362 5 6 0 -1.731616 3.167400 -0.047352 6 6 0 -2.347930 1.970318 -0.198946 7 1 0 -2.119834 -0.193769 -0.289693 8 1 0 0.366066 -0.137948 -0.058430 9 6 0 0.318458 4.492733 0.238433 10 1 0 -2.296161 4.100703 -0.058382 11 1 0 -3.424858 1.889565 -0.328729 12 8 0 1.255257 4.413268 -1.547638 13 16 0 2.052981 3.308359 -2.035816 14 8 0 3.443489 3.170425 -2.288747 15 1 0 1.311723 4.663189 0.636170 16 1 0 -0.225650 5.419029 0.077549 17 6 0 1.865529 2.074993 0.014469 18 1 0 2.452058 2.900030 0.409575 19 1 0 2.465100 1.187982 -0.131396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354578 0.000000 3 C 2.456589 1.460890 0.000000 4 C 2.848764 2.499598 1.461485 0.000000 5 C 2.431290 2.825855 2.502976 1.457928 0.000000 6 C 1.448230 2.438019 2.859706 2.455832 1.354928 7 H 1.090111 2.138502 3.458006 3.937318 3.392182 8 H 2.137022 1.089154 2.182192 3.471883 3.914807 9 C 4.220586 3.769258 2.468418 1.373427 2.457842 10 H 3.434416 3.916424 3.476559 2.182900 1.090819 11 H 2.179161 3.396609 3.946204 3.456223 2.139884 12 O 4.826761 4.196601 2.980416 2.568106 3.567135 13 S 4.808972 3.933969 2.919779 3.205921 4.277503 14 O 5.954629 4.912024 3.948236 4.461651 5.639643 15 H 4.936559 4.239798 2.806048 2.181257 3.459263 16 H 4.871943 4.645539 3.459618 2.156459 2.711709 17 C 3.694392 2.464061 1.370567 2.466419 3.759871 18 H 4.606866 3.452047 2.162352 2.778815 4.217036 19 H 4.064828 2.723700 2.153359 3.462219 4.640861 6 7 8 9 10 6 C 0.000000 7 H 2.177966 0.000000 8 H 3.439521 2.497258 0.000000 9 C 3.696418 5.309189 4.640431 0.000000 10 H 2.135645 4.304310 5.005358 2.660455 0.000000 11 H 1.087722 2.458636 4.307549 4.594625 2.497233 12 O 4.557404 5.847944 4.870520 2.018404 3.863697 13 S 4.953026 5.720684 4.316569 3.095726 4.842839 14 O 6.272804 6.801808 5.038867 4.230952 6.227643 15 H 4.619744 6.018542 4.942434 1.083432 3.716938 16 H 4.058834 5.935175 5.590045 1.086260 2.458349 17 C 4.220159 4.595967 2.674100 2.879072 4.629090 18 H 4.926921 5.564419 3.714795 2.668003 4.919978 19 H 4.876666 4.791233 2.483819 3.958058 5.582014 11 12 13 14 15 11 H 0.000000 12 O 5.455116 0.000000 13 S 5.910486 1.447586 0.000000 14 O 7.256478 2.623406 1.420040 0.000000 15 H 5.573080 2.198788 3.086185 3.915087 0.000000 16 H 4.780911 2.417824 3.756780 4.911024 1.801907 17 C 5.304749 2.877523 2.399999 2.999122 2.718818 18 H 6.008683 2.748255 2.511161 2.887385 2.111974 19 H 5.934877 3.724504 2.879697 3.088931 3.741190 16 17 18 19 16 H 0.000000 17 C 3.944564 0.000000 18 H 3.691302 1.086652 0.000000 19 H 5.018521 1.080533 1.795531 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.728422 -1.125289 -0.446352 2 6 0 -1.608996 -1.551612 0.186117 3 6 0 -0.604522 -0.610566 0.675673 4 6 0 -0.874963 0.815923 0.508551 5 6 0 -2.068771 1.205001 -0.232392 6 6 0 -2.959165 0.285677 -0.677221 7 1 0 -3.487958 -1.823659 -0.798099 8 1 0 -1.425715 -2.609229 0.370802 9 6 0 0.044398 1.761102 0.892887 10 1 0 -2.221207 2.271215 -0.405126 11 1 0 -3.861199 0.570602 -1.214148 12 8 0 1.494450 1.211966 -0.399304 13 16 0 1.975255 -0.137501 -0.607320 14 8 0 3.214012 -0.767521 -0.315654 15 1 0 0.804892 1.611651 1.649947 16 1 0 -0.036332 2.800985 0.589431 17 6 0 0.607249 -1.051585 1.139965 18 1 0 1.249657 -0.449081 1.776450 19 1 0 0.865234 -2.099937 1.184146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564325 0.6959566 0.5962607 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2973028971 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000408 -0.001142 -0.001950 Ang= -0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.287996932946E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9999 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 0.000373388 0.000058161 0.000346962 2 6 -0.000532221 0.000123028 -0.000079026 3 6 0.000865189 0.002253874 0.000195447 4 6 0.000656515 -0.000398243 0.000225567 5 6 0.000188977 -0.000547213 0.000097430 6 6 0.000129838 0.000153362 -0.000173073 7 1 0.000279309 -0.000043000 -0.000102479 8 1 -0.000158921 0.000032160 -0.000332496 9 6 -0.001587354 0.001027330 0.001155658 10 1 0.000117215 -0.000199219 0.000297912 11 1 0.000120701 0.000242115 0.000071283 12 8 -0.000702368 0.003613305 -0.002913894 13 16 -0.001625821 -0.003652177 0.001854499 14 8 0.002312689 0.000674504 0.000077301 15 1 0.000775957 -0.001979922 -0.000410245 16 1 -0.000330500 -0.001062979 -0.000177175 17 6 -0.000162047 0.001626090 -0.000378242 18 1 -0.000335445 -0.001586998 0.000348058 19 1 -0.000385101 -0.000334179 -0.000103488 ------------------------------------------------------------------- Cartesian Forces: Max 0.003652177 RMS 0.001123248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003182954 RMS 0.000770810 Search for a local minimum. Step number 8 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -9.09D-04 DEPred=-7.07D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 2.4000D+00 5.7474D-01 Trust test= 1.29D+00 RLast= 1.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01095 0.01332 0.01530 0.01790 0.01977 Eigenvalues --- 0.02010 0.02054 0.02091 0.02138 0.02165 Eigenvalues --- 0.02180 0.02285 0.02340 0.02462 0.05835 Eigenvalues --- 0.07305 0.09020 0.10306 0.12786 0.15246 Eigenvalues --- 0.15676 0.15996 0.16001 0.16012 0.16068 Eigenvalues --- 0.16450 0.17700 0.21999 0.22632 0.22820 Eigenvalues --- 0.24546 0.33611 0.33657 0.33686 0.33700 Eigenvalues --- 0.35443 0.37009 0.37204 0.37415 0.39893 Eigenvalues --- 0.40198 0.42010 0.43423 0.48529 0.50286 Eigenvalues --- 0.55990 0.67565 0.84559 1.048601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81068660D-04 EMin= 1.09544613D-02 Quartic linear search produced a step of 0.46624. Iteration 1 RMS(Cart)= 0.03187800 RMS(Int)= 0.00062548 Iteration 2 RMS(Cart)= 0.00074998 RMS(Int)= 0.00017906 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017906 Iteration 1 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 -0.00077 0.00145 -0.00165 -0.00014 2.55964 R2 2.73676 -0.00027 -0.00192 -0.00149 -0.00332 2.73344 R3 2.06001 -0.00009 0.00070 -0.00030 0.00040 2.06041 R4 2.76068 0.00006 0.00126 -0.00199 -0.00077 2.75991 R5 2.05820 -0.00012 0.00026 -0.00018 0.00008 2.05828 R6 2.76181 -0.00156 0.00509 -0.00766 -0.00273 2.75907 R7 2.59000 -0.00144 0.00580 -0.00240 0.00338 2.59338 R8 2.75509 -0.00048 0.00126 -0.00370 -0.00248 2.75261 R9 2.59540 -0.00129 0.00455 -0.00479 -0.00030 2.59510 R10 2.56044 -0.00063 0.00144 -0.00128 0.00020 2.56064 R11 2.06135 -0.00023 -0.00019 -0.00048 -0.00066 2.06068 R12 2.05550 -0.00015 0.00079 -0.00038 0.00041 2.05591 R13 3.81423 0.00162 0.00000 0.00000 0.00000 3.81423 R14 2.04739 0.00000 -0.00135 -0.00006 -0.00146 2.04593 R15 2.05273 -0.00071 -0.00013 -0.00295 -0.00308 2.04965 R16 2.73554 0.00231 -0.00071 0.00160 0.00100 2.73654 R17 4.15511 0.00036 0.01702 -0.00993 0.00721 4.16232 R18 2.68349 0.00219 0.00568 0.00429 0.00997 2.69346 R19 4.53534 -0.00103 0.00000 0.00000 0.00000 4.53534 R20 4.74541 0.00005 0.05558 0.00519 0.06056 4.80597 R21 2.05347 -0.00134 0.00301 -0.00375 -0.00065 2.05282 R22 2.04191 0.00007 -0.00212 0.00049 -0.00164 2.04027 A1 2.10916 -0.00017 0.00034 -0.00058 -0.00026 2.10890 A2 2.12331 -0.00018 -0.00297 -0.00218 -0.00513 2.11818 A3 2.05071 0.00035 0.00263 0.00276 0.00540 2.05611 A4 2.11993 0.00031 0.00175 0.00068 0.00229 2.12222 A5 2.12216 -0.00032 -0.00430 -0.00171 -0.00595 2.11622 A6 2.04090 0.00001 0.00253 0.00106 0.00366 2.04456 A7 2.05238 -0.00028 -0.00229 -0.00015 -0.00256 2.04982 A8 2.11082 -0.00065 -0.00238 -0.00197 -0.00395 2.10688 A9 2.11346 0.00095 0.00441 0.00208 0.00618 2.11964 A10 2.06022 0.00021 0.00049 0.00248 0.00290 2.06312 A11 2.11279 -0.00012 0.00104 -0.00413 -0.00340 2.10939 A12 2.10213 -0.00010 -0.00179 0.00103 -0.00042 2.10171 A13 2.12219 0.00024 0.00050 0.00013 0.00048 2.12267 A14 2.04402 -0.00016 0.00292 -0.00021 0.00278 2.04680 A15 2.11692 -0.00008 -0.00343 0.00009 -0.00326 2.11366 A16 2.09903 -0.00027 0.00016 -0.00106 -0.00093 2.09810 A17 2.05559 0.00038 0.00261 0.00286 0.00549 2.06108 A18 2.12857 -0.00011 -0.00277 -0.00181 -0.00456 2.12400 A19 2.17788 -0.00109 -0.01062 -0.01235 -0.02327 2.15461 A20 2.13044 -0.00041 0.00081 -0.00372 -0.00282 2.12762 A21 1.95997 0.00152 0.00972 0.01295 0.02269 1.98266 A22 1.99056 -0.00318 -0.01422 -0.03955 -0.05383 1.93673 A23 2.31016 -0.00133 -0.00527 -0.01635 -0.02160 2.28856 A24 1.45382 0.00174 0.01359 0.02631 0.03988 1.49370 A25 1.57284 -0.00118 -0.00618 -0.00731 -0.01289 1.55995 A26 1.15269 0.00064 -0.00720 0.00425 -0.00302 1.14967 A27 2.14444 -0.00061 -0.00303 -0.00305 -0.00639 2.13805 A28 2.13784 -0.00029 -0.00399 -0.00495 -0.00882 2.12902 A29 1.95287 0.00072 0.00539 0.00376 0.00907 1.96195 A30 1.24887 -0.00045 -0.02496 -0.00208 -0.02678 1.22208 D1 0.01593 -0.00003 0.00035 0.00176 0.00217 0.01810 D2 3.13581 -0.00011 -0.00088 0.00339 0.00252 3.13833 D3 -3.12342 0.00002 0.00192 -0.00110 0.00086 -3.12256 D4 -0.00354 -0.00006 0.00069 0.00053 0.00121 -0.00232 D5 -0.02807 0.00017 0.00241 0.00610 0.00855 -0.01952 D6 3.11259 0.00012 0.00354 0.00407 0.00759 3.12018 D7 3.11137 0.00012 0.00091 0.00884 0.00980 3.12117 D8 -0.03115 0.00007 0.00204 0.00681 0.00884 -0.02231 D9 0.04314 -0.00031 -0.00743 -0.01556 -0.02306 0.02008 D10 -2.97721 -0.00060 -0.00525 -0.01529 -0.02058 -2.99779 D11 -3.07771 -0.00023 -0.00619 -0.01708 -0.02328 -3.10099 D12 0.18512 -0.00052 -0.00401 -0.01681 -0.02080 0.16432 D13 -0.08842 0.00050 0.01153 0.02131 0.03288 -0.05554 D14 -3.09461 0.00060 0.01389 0.02638 0.04040 -3.05421 D15 2.93174 0.00068 0.00887 0.02074 0.02963 2.96138 D16 -0.07444 0.00077 0.01123 0.02581 0.03715 -0.03729 D17 -2.80887 0.00066 0.01725 0.01411 0.03158 -2.77729 D18 -0.02206 0.00016 0.01230 -0.00032 0.01220 -0.00986 D19 0.45822 0.00045 0.01997 0.01456 0.03480 0.49303 D20 -3.03816 -0.00005 0.01502 0.00014 0.01542 -3.02273 D21 0.07992 -0.00036 -0.00909 -0.01447 -0.02361 0.05631 D22 -3.07269 -0.00025 -0.01045 -0.01365 -0.02411 -3.09681 D23 3.08697 -0.00046 -0.01122 -0.01992 -0.03134 3.05564 D24 -0.06564 -0.00035 -0.01257 -0.01911 -0.03184 -0.09748 D25 -0.43288 0.00062 -0.00320 -0.01690 -0.02003 -0.45290 D26 2.90772 0.00031 -0.00372 0.00239 -0.00150 2.90622 D27 2.84735 0.00069 -0.00096 -0.01181 -0.01259 2.83476 D28 -0.09523 0.00038 -0.00148 0.00748 0.00593 -0.08930 D29 -0.02154 0.00005 0.00212 0.00071 0.00277 -0.01877 D30 3.12103 0.00011 0.00093 0.00282 0.00376 3.12479 D31 3.13154 -0.00006 0.00350 -0.00014 0.00325 3.13479 D32 -0.00908 0.00000 0.00231 0.00197 0.00424 -0.00484 D33 1.64502 0.00066 -0.00301 0.02370 0.02045 1.66547 D34 -1.67866 0.00078 -0.00316 0.00468 0.00124 -1.67741 D35 -1.40432 -0.00036 0.00253 0.00132 0.00430 -1.40001 D36 0.06190 -0.00009 0.00805 0.01926 0.02689 0.08880 D37 -2.10764 0.00020 -0.01929 -0.02287 -0.04171 -2.14935 D38 1.97180 0.00017 -0.00596 -0.01908 -0.02533 1.94647 D39 -1.99525 -0.00118 -0.01177 -0.03726 -0.04912 -2.04437 D40 -1.65332 -0.00042 -0.00463 -0.01671 -0.02102 -1.67434 D41 1.80956 0.00019 0.00133 -0.00220 -0.00034 1.80922 Item Value Threshold Converged? Maximum Force 0.003135 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.105270 0.001800 NO RMS Displacement 0.031957 0.001200 NO Predicted change in Energy=-3.354016D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578652 0.749150 -0.195593 2 6 0 -0.229081 0.780999 -0.084591 3 6 0 0.495611 2.038208 0.080499 4 6 0 -0.292512 3.265416 0.147840 5 6 0 -1.735646 3.167168 -0.023744 6 6 0 -2.353091 1.970693 -0.176465 7 1 0 -2.117274 -0.192950 -0.301106 8 1 0 0.360515 -0.134757 -0.095152 9 6 0 0.319532 4.493662 0.199562 10 1 0 -2.304545 4.097421 -0.013549 11 1 0 -3.432497 1.894748 -0.289278 12 8 0 1.237000 4.401687 -1.595917 13 16 0 2.077410 3.303237 -2.025047 14 8 0 3.485208 3.226132 -2.234060 15 1 0 1.316994 4.647355 0.591481 16 1 0 -0.228880 5.414785 0.034635 17 6 0 1.866393 2.069897 0.022963 18 1 0 2.450181 2.878002 0.454496 19 1 0 2.452922 1.177366 -0.135311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354503 0.000000 3 C 2.457736 1.460482 0.000000 4 C 2.846700 2.496072 1.460038 0.000000 5 C 2.429196 2.822631 2.502783 1.456616 0.000000 6 C 1.446474 2.436233 2.861064 2.455090 1.355033 7 H 1.090320 2.135586 3.457001 3.935938 3.393076 8 H 2.133483 1.089195 2.184235 3.470831 3.911739 9 C 4.216708 3.763720 2.464637 1.373267 2.456259 10 H 3.430886 3.912959 3.477078 2.183244 1.090467 11 H 2.181264 3.397677 3.948081 3.453883 2.137490 12 O 4.819734 4.188423 2.990997 2.582869 3.582233 13 S 4.820483 3.930262 2.921594 3.215494 4.308495 14 O 5.994453 4.939113 3.963085 4.466113 5.669770 15 H 4.919375 4.218546 2.782700 2.167275 3.447907 16 H 4.862411 4.635319 3.453731 2.153288 2.706572 17 C 3.696009 2.462486 1.372355 2.470978 3.765750 18 H 4.602839 3.444776 2.159971 2.786843 4.222971 19 H 4.054700 2.711608 2.149114 3.460858 4.638519 6 7 8 9 10 6 C 0.000000 7 H 2.180022 0.000000 8 H 3.435577 2.487014 0.000000 9 C 3.694548 5.305943 4.637974 0.000000 10 H 2.133511 4.304073 5.002053 2.662368 0.000000 11 H 1.087939 2.467476 4.306218 4.590320 2.489994 12 O 4.562163 5.834242 4.857968 2.018403 3.890888 13 S 4.982195 5.726314 4.300236 3.075083 4.886552 14 O 6.316293 6.842093 5.063024 4.189350 6.261873 15 H 4.606927 6.001621 4.924928 1.082660 3.712685 16 H 4.051988 5.926672 5.582262 1.084630 2.458893 17 C 4.225359 4.592940 2.672475 2.880729 4.637770 18 H 4.928767 5.555477 3.707497 2.686078 4.930869 19 H 4.871223 4.774090 2.470110 3.957438 5.583461 11 12 13 14 15 11 H 0.000000 12 O 5.458594 0.000000 13 S 5.946075 1.448114 0.000000 14 O 7.308174 2.616027 1.425316 0.000000 15 H 5.559698 2.202604 3.038274 3.834672 0.000000 16 H 4.770612 2.415341 3.744316 4.871512 1.813491 17 C 5.310970 2.907603 2.400001 3.008587 2.695986 18 H 6.010482 2.828006 2.543210 2.901863 2.105586 19 H 5.930977 3.742737 2.869049 3.109309 3.722820 16 17 18 19 16 H 0.000000 17 C 3.946971 0.000000 18 H 3.713344 1.086306 0.000000 19 H 5.017635 1.079666 1.800012 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735837 -1.114851 -0.460489 2 6 0 -1.607836 -1.550864 0.149580 3 6 0 -0.606560 -0.619605 0.662621 4 6 0 -0.877717 0.807610 0.516872 5 6 0 -2.086639 1.210186 -0.188940 6 6 0 -2.979185 0.298875 -0.646093 7 1 0 -3.489161 -1.812970 -0.826455 8 1 0 -1.419077 -2.613594 0.295594 9 6 0 0.059154 1.743364 0.880874 10 1 0 -2.252411 2.279163 -0.326516 11 1 0 -3.890085 0.598784 -1.159832 12 8 0 1.486624 1.209009 -0.442284 13 16 0 1.983288 -0.141821 -0.602338 14 8 0 3.242860 -0.722554 -0.274079 15 1 0 0.822495 1.564477 1.627508 16 1 0 -0.026669 2.784287 0.588404 17 6 0 0.602693 -1.075088 1.124790 18 1 0 1.225713 -0.494962 1.799596 19 1 0 0.852272 -2.125464 1.134728 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9809852 0.6912657 0.5925693 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1608675295 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004725 -0.000156 -0.000484 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.328120831284E-02 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9999 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 0.000153743 -0.000619704 0.000093456 2 6 0.000021224 -0.000241400 -0.000189571 3 6 0.000739824 0.001366344 -0.000348297 4 6 0.000287331 -0.001513345 -0.000730110 5 6 -0.000267128 -0.000591040 -0.000115407 6 6 -0.000666492 0.000515411 -0.000115839 7 1 -0.000174825 0.000209807 -0.000066010 8 1 0.000270474 0.000193779 -0.000135278 9 6 -0.000794976 0.000567666 0.001975827 10 1 0.000264586 0.000188443 0.000159918 11 1 0.000178773 -0.000243179 0.000121585 12 8 -0.002239134 0.003429487 -0.000118486 13 16 0.003118224 -0.005028393 0.001046263 14 8 -0.001476091 0.000483680 0.000939062 15 1 0.001321173 0.000254050 -0.000644567 16 1 0.000295354 -0.000071607 -0.000253536 17 6 -0.001647381 0.002707863 -0.000662546 18 1 0.000069502 -0.001291364 -0.001048022 19 1 0.000545821 -0.000316499 0.000091558 ------------------------------------------------------------------- Cartesian Forces: Max 0.005028393 RMS 0.001218599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003696623 RMS 0.000662160 Search for a local minimum. Step number 9 out of a maximum of 103 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 7 8 9 DE= -4.01D-04 DEPred=-3.35D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 2.4000D+00 5.3025D-01 Trust test= 1.20D+00 RLast= 1.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00935 0.01350 0.01635 0.01721 0.01975 Eigenvalues --- 0.02002 0.02046 0.02113 0.02141 0.02161 Eigenvalues --- 0.02171 0.02281 0.02339 0.02407 0.05318 Eigenvalues --- 0.07441 0.08967 0.10128 0.12810 0.15483 Eigenvalues --- 0.15649 0.16000 0.16004 0.16013 0.16279 Eigenvalues --- 0.16550 0.17909 0.22001 0.22588 0.22829 Eigenvalues --- 0.24583 0.33603 0.33657 0.33687 0.33706 Eigenvalues --- 0.35438 0.36986 0.37217 0.37508 0.40103 Eigenvalues --- 0.40337 0.42045 0.43471 0.48535 0.50366 Eigenvalues --- 0.56105 0.68275 0.86962 1.057611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-6.43608118D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23559 -0.23559 Iteration 1 RMS(Cart)= 0.02076630 RMS(Int)= 0.00039455 Iteration 2 RMS(Cart)= 0.00041696 RMS(Int)= 0.00010601 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00010601 Iteration 1 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55964 0.00025 -0.00003 0.00127 0.00126 2.56090 R2 2.73344 0.00036 -0.00078 0.00043 -0.00030 2.73314 R3 2.06041 -0.00009 0.00009 -0.00005 0.00005 2.06046 R4 2.75991 0.00017 -0.00018 0.00078 0.00057 2.76049 R5 2.05828 -0.00002 0.00002 0.00013 0.00015 2.05843 R6 2.75907 -0.00110 -0.00064 -0.00178 -0.00247 2.75660 R7 2.59338 -0.00133 0.00080 -0.00041 0.00041 2.59379 R8 2.75261 0.00028 -0.00058 0.00054 -0.00007 2.75254 R9 2.59510 0.00109 -0.00007 0.00321 0.00312 2.59822 R10 2.56064 0.00012 0.00005 0.00087 0.00094 2.56158 R11 2.06068 0.00002 -0.00016 0.00010 -0.00006 2.06062 R12 2.05591 -0.00017 0.00010 -0.00029 -0.00019 2.05571 R13 3.81423 0.00017 0.00000 0.00000 0.00000 3.81423 R14 2.04593 0.00050 -0.00034 0.00117 0.00080 2.04673 R15 2.04965 -0.00017 -0.00073 -0.00097 -0.00170 2.04795 R16 2.73654 0.00370 0.00023 0.00358 0.00381 2.74035 R17 4.16232 0.00046 0.00170 -0.00187 -0.00012 4.16220 R18 2.69346 -0.00162 0.00235 0.00053 0.00288 2.69634 R19 4.53534 -0.00222 0.00000 0.00000 0.00000 4.53534 R20 4.80597 -0.00060 0.01427 0.01040 0.02456 4.83053 R21 2.05282 -0.00128 -0.00015 -0.00353 -0.00366 2.04916 R22 2.04027 0.00054 -0.00039 0.00114 0.00075 2.04103 A1 2.10890 -0.00018 -0.00006 -0.00043 -0.00050 2.10840 A2 2.11818 0.00036 -0.00121 0.00087 -0.00034 2.11784 A3 2.05611 -0.00018 0.00127 -0.00044 0.00084 2.05695 A4 2.12222 0.00005 0.00054 0.00063 0.00109 2.12331 A5 2.11622 0.00029 -0.00140 0.00056 -0.00081 2.11541 A6 2.04456 -0.00035 0.00086 -0.00118 -0.00028 2.04428 A7 2.04982 0.00019 -0.00060 0.00001 -0.00067 2.04915 A8 2.10688 -0.00049 -0.00093 -0.00291 -0.00366 2.10321 A9 2.11964 0.00032 0.00146 0.00322 0.00457 2.12421 A10 2.06312 0.00001 0.00068 0.00033 0.00096 2.06408 A11 2.10939 -0.00028 -0.00080 -0.00002 -0.00097 2.10842 A12 2.10171 0.00027 -0.00010 0.00077 0.00084 2.10255 A13 2.12267 0.00019 0.00011 0.00095 0.00098 2.12365 A14 2.04680 -0.00045 0.00066 -0.00182 -0.00113 2.04567 A15 2.11366 0.00026 -0.00077 0.00083 0.00011 2.11376 A16 2.09810 -0.00026 -0.00022 -0.00080 -0.00103 2.09707 A17 2.06108 -0.00013 0.00129 -0.00015 0.00115 2.06223 A18 2.12400 0.00038 -0.00108 0.00095 -0.00012 2.12389 A19 2.15461 0.00029 -0.00548 0.00036 -0.00550 2.14911 A20 2.12762 0.00008 -0.00066 0.00217 0.00137 2.12899 A21 1.98266 -0.00018 0.00535 0.00517 0.01037 1.99303 A22 1.93673 -0.00165 -0.01268 -0.02423 -0.03709 1.89964 A23 2.28856 -0.00082 -0.00509 -0.01084 -0.01585 2.27271 A24 1.49370 0.00059 0.00940 0.01539 0.02470 1.51839 A25 1.55995 -0.00080 -0.00304 -0.00825 -0.01095 1.54900 A26 1.14967 -0.00013 -0.00071 0.00075 0.00001 1.14968 A27 2.13805 0.00048 -0.00151 0.00566 0.00396 2.14200 A28 2.12902 0.00003 -0.00208 0.00039 -0.00164 2.12739 A29 1.96195 -0.00049 0.00214 0.00009 0.00221 1.96415 A30 1.22208 -0.00076 -0.00631 -0.00445 -0.01073 1.21135 D1 0.01810 -0.00003 0.00051 0.00028 0.00081 0.01891 D2 3.13833 -0.00011 0.00059 0.00062 0.00122 3.13955 D3 -3.12256 0.00004 0.00020 0.00084 0.00105 -3.12150 D4 -0.00232 -0.00004 0.00029 0.00118 0.00146 -0.00086 D5 -0.01952 0.00013 0.00202 0.00546 0.00748 -0.01204 D6 3.12018 0.00013 0.00179 0.00728 0.00905 3.12924 D7 3.12117 0.00006 0.00231 0.00492 0.00724 3.12841 D8 -0.02231 0.00006 0.00208 0.00674 0.00882 -0.01350 D9 0.02008 -0.00017 -0.00543 -0.01080 -0.01626 0.00382 D10 -2.99779 -0.00044 -0.00485 -0.01392 -0.01876 -3.01656 D11 -3.10099 -0.00010 -0.00548 -0.01115 -0.01664 -3.11763 D12 0.16432 -0.00037 -0.00490 -0.01426 -0.01915 0.14517 D13 -0.05554 0.00027 0.00775 0.01556 0.02331 -0.03222 D14 -3.05421 0.00019 0.00952 0.00695 0.01651 -3.03770 D15 2.96138 0.00049 0.00698 0.01824 0.02523 2.98661 D16 -0.03729 0.00040 0.00875 0.00962 0.01843 -0.01887 D17 -2.77729 -0.00001 0.00744 -0.01755 -0.01001 -2.78729 D18 -0.00986 -0.00006 0.00287 0.00292 0.00586 -0.00400 D19 0.49303 -0.00028 0.00820 -0.02054 -0.01222 0.48081 D20 -3.02273 -0.00033 0.00363 -0.00007 0.00366 -3.01908 D21 0.05631 -0.00019 -0.00556 -0.01055 -0.01613 0.04018 D22 -3.09681 -0.00016 -0.00568 -0.01385 -0.01953 -3.11634 D23 3.05564 -0.00015 -0.00738 -0.00205 -0.00950 3.04613 D24 -0.09748 -0.00012 -0.00750 -0.00535 -0.01291 -0.11039 D25 -0.45290 0.00101 -0.00472 0.03483 0.03010 -0.42280 D26 2.90622 -0.00004 -0.00035 -0.01103 -0.01147 2.89475 D27 2.83476 0.00094 -0.00297 0.02607 0.02315 2.85791 D28 -0.08930 -0.00011 0.00140 -0.01980 -0.01843 -0.10773 D29 -0.01877 -0.00001 0.00065 -0.00005 0.00057 -0.01819 D30 3.12479 0.00000 0.00089 -0.00194 -0.00106 3.12373 D31 3.13479 -0.00003 0.00077 0.00340 0.00412 3.13891 D32 -0.00484 -0.00003 0.00100 0.00151 0.00249 -0.00235 D33 1.66547 -0.00053 0.00482 -0.02896 -0.02441 1.64107 D34 -1.67741 0.00046 0.00029 0.01320 0.01338 -1.66403 D35 -1.40001 0.00062 0.00101 0.01395 0.01522 -1.38479 D36 0.08880 0.00019 0.00634 0.01813 0.02421 0.11301 D37 -2.14935 0.00072 -0.00983 -0.02712 -0.03658 -2.18593 D38 1.94647 0.00013 -0.00597 -0.01375 -0.01992 1.92656 D39 -2.04437 -0.00065 -0.01157 -0.02500 -0.03668 -2.08105 D40 -1.67434 -0.00025 -0.00495 0.02092 0.01612 -1.65822 D41 1.80922 -0.00028 -0.00008 0.00229 0.00238 1.81160 Item Value Threshold Converged? Maximum Force 0.003662 0.000450 NO RMS Force 0.000611 0.000300 NO Maximum Displacement 0.076400 0.001800 NO RMS Displacement 0.020871 0.001200 NO Predicted change in Energy=-1.279139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576280 0.753036 -0.207191 2 6 0 -0.225949 0.786157 -0.097664 3 6 0 0.498004 2.042003 0.083006 4 6 0 -0.289815 3.268041 0.146758 5 6 0 -1.734134 3.168924 -0.013692 6 6 0 -2.352356 1.972985 -0.171776 7 1 0 -2.112941 -0.188959 -0.323354 8 1 0 0.364799 -0.128700 -0.121612 9 6 0 0.323729 4.497605 0.193031 10 1 0 -2.303668 4.098431 0.012713 11 1 0 -3.432621 1.897364 -0.275222 12 8 0 1.196571 4.374242 -1.622700 13 16 0 2.066196 3.282300 -2.015506 14 8 0 3.479701 3.253782 -2.208023 15 1 0 1.332696 4.642373 0.559218 16 1 0 -0.220572 5.417753 0.015442 17 6 0 1.869815 2.067142 0.044792 18 1 0 2.453710 2.871875 0.477601 19 1 0 2.452703 1.171867 -0.114158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355170 0.000000 3 C 2.459329 1.460786 0.000000 4 C 2.847020 2.494708 1.458730 0.000000 5 C 2.428760 2.821214 2.502347 1.456580 0.000000 6 C 1.446314 2.436321 2.862557 2.456158 1.355530 7 H 1.090346 2.136007 3.458230 3.936451 3.393341 8 H 2.133675 1.089275 2.184390 3.469639 3.910434 9 C 4.218057 3.763176 2.464237 1.374920 2.458237 10 H 3.430615 3.911554 3.476090 2.182457 1.090435 11 H 2.181769 3.398389 3.949564 3.454570 2.137784 12 O 4.775510 4.150138 2.972670 2.562031 3.553973 13 S 4.789030 3.893941 2.898502 3.197870 4.296815 14 O 5.984981 4.926929 3.950663 4.444598 5.657417 15 H 4.916957 4.210851 2.772258 2.165976 3.450322 16 H 4.862827 4.632979 3.452043 2.154831 2.710894 17 C 3.696747 2.460374 1.372573 2.473168 3.769057 18 H 4.604263 3.444085 2.160829 2.791654 4.227014 19 H 4.051762 2.706330 2.148688 3.461709 4.639821 6 7 8 9 10 6 C 0.000000 7 H 2.180435 0.000000 8 H 3.435481 2.486670 0.000000 9 C 3.697056 5.307344 4.637175 0.000000 10 H 2.133993 4.304768 5.000739 2.663656 0.000000 11 H 1.087837 2.469133 4.306847 4.592458 2.490409 12 O 4.523947 5.784805 4.818879 2.018403 3.873282 13 S 4.963592 5.690185 4.256349 3.064440 4.886251 14 O 6.308695 6.832429 5.049446 4.155998 6.252396 15 H 4.608644 5.999426 4.915637 1.083081 3.717214 16 H 4.055365 5.927146 5.578941 1.083731 2.465746 17 C 4.228770 4.592153 2.667299 2.884356 4.641672 18 H 4.932339 5.555586 3.704869 2.694587 4.934896 19 H 4.871725 4.768723 2.459852 3.960737 5.586048 11 12 13 14 15 11 H 0.000000 12 O 5.420335 0.000000 13 S 5.931578 1.450131 0.000000 14 O 7.304504 2.609735 1.426840 0.000000 15 H 5.562338 2.202542 3.002836 3.767684 0.000000 16 H 4.774398 2.404313 3.730176 4.828933 1.819216 17 C 5.314796 2.925149 2.400001 3.012478 2.680475 18 H 6.013760 2.872067 2.556208 2.900188 2.097140 19 H 5.932059 3.756164 2.866782 3.126238 3.708405 16 17 18 19 16 H 0.000000 17 C 3.949326 0.000000 18 H 3.721138 1.084368 0.000000 19 H 5.019038 1.080065 1.800058 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.722354 -1.113422 -0.469766 2 6 0 -1.590717 -1.550395 0.134335 3 6 0 -0.596405 -0.620589 0.664147 4 6 0 -0.868605 0.805598 0.523463 5 6 0 -2.085162 1.210698 -0.167559 6 6 0 -2.976038 0.301106 -0.632794 7 1 0 -3.469908 -1.811842 -0.846895 8 1 0 -1.393918 -2.614082 0.262252 9 6 0 0.071643 1.740971 0.885974 10 1 0 -2.259513 2.280761 -0.284241 11 1 0 -3.892636 0.603784 -1.134416 12 8 0 1.454950 1.200775 -0.480993 13 16 0 1.966901 -0.150341 -0.604570 14 8 0 3.243757 -0.686720 -0.261337 15 1 0 0.853299 1.545013 1.609631 16 1 0 -0.008332 2.780167 0.589075 17 6 0 0.605919 -1.082170 1.138825 18 1 0 1.228167 -0.507975 1.816291 19 1 0 0.853078 -2.133575 1.140314 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9824658 0.6958515 0.5972590 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4754489081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000824 -0.001174 -0.000897 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.338338950735E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 0.9999 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 0.000811852 -0.000458655 0.000069004 2 6 -0.000576541 -0.000293616 -0.000184714 3 6 0.000550809 0.000070662 0.000237202 4 6 -0.000107172 0.000017565 0.000906640 5 6 -0.000363751 -0.000744059 0.000134631 6 6 -0.000216729 0.000885914 0.000057774 7 1 -0.000166772 0.000268133 -0.000058801 8 1 0.000198997 0.000208137 -0.000017546 9 6 -0.000564469 -0.001761170 -0.000983795 10 1 0.000216652 0.000194991 -0.000077708 11 1 0.000187686 -0.000268876 0.000037877 12 8 -0.001375625 0.002728805 0.000074322 13 16 0.003877869 -0.004015454 0.000352580 14 8 -0.001918388 0.000084103 0.001072587 15 1 0.000564503 0.001018562 0.000295219 16 1 0.000069917 0.000233978 0.000810736 17 6 -0.002224301 0.002772165 -0.002561935 18 1 0.000430886 -0.000771069 -0.000612423 19 1 0.000604577 -0.000170115 0.000448348 ------------------------------------------------------------------- Cartesian Forces: Max 0.004015454 RMS 0.001165393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220440 RMS 0.000591229 Search for a local minimum. Step number 10 out of a maximum of 103 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 7 8 9 10 DE= -1.02D-04 DEPred=-1.28D-04 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 2.4000D+00 3.6423D-01 Trust test= 7.99D-01 RLast= 1.21D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00661 0.01358 0.01632 0.01811 0.01956 Eigenvalues --- 0.02016 0.02044 0.02092 0.02142 0.02165 Eigenvalues --- 0.02201 0.02274 0.02327 0.03695 0.05012 Eigenvalues --- 0.07896 0.08942 0.10169 0.12780 0.15571 Eigenvalues --- 0.15794 0.16001 0.16007 0.16012 0.16336 Eigenvalues --- 0.16498 0.18252 0.21999 0.22618 0.22867 Eigenvalues --- 0.24587 0.33590 0.33657 0.33686 0.33709 Eigenvalues --- 0.35136 0.37139 0.37215 0.37458 0.39952 Eigenvalues --- 0.40225 0.41850 0.43407 0.48535 0.50564 Eigenvalues --- 0.56393 0.67246 0.87320 1.035201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-4.78469741D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.74094 0.47642 -0.21737 Iteration 1 RMS(Cart)= 0.01342098 RMS(Int)= 0.00010775 Iteration 2 RMS(Cart)= 0.00011619 RMS(Int)= 0.00005636 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005636 Iteration 1 RMS(Cart)= 0.00000475 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000159 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56090 -0.00044 -0.00036 0.00033 -0.00002 2.56088 R2 2.73314 0.00033 -0.00064 0.00125 0.00064 2.73378 R3 2.06046 -0.00014 0.00007 -0.00027 -0.00020 2.06025 R4 2.76049 0.00000 -0.00032 0.00104 0.00071 2.76120 R5 2.05843 -0.00007 -0.00002 -0.00001 -0.00003 2.05840 R6 2.75660 -0.00060 0.00005 -0.00099 -0.00098 2.75562 R7 2.59379 -0.00091 0.00063 -0.00098 -0.00037 2.59342 R8 2.75254 -0.00002 -0.00052 0.00087 0.00033 2.75287 R9 2.59822 -0.00016 -0.00088 0.00169 0.00082 2.59904 R10 2.56158 -0.00040 -0.00020 0.00013 -0.00005 2.56153 R11 2.06062 0.00005 -0.00013 0.00021 0.00009 2.06071 R12 2.05571 -0.00017 0.00014 -0.00045 -0.00031 2.05541 R13 3.81423 0.00099 0.00000 0.00000 0.00000 3.81423 R14 2.04673 0.00067 -0.00052 0.00197 0.00145 2.04818 R15 2.04795 0.00003 -0.00023 -0.00018 -0.00041 2.04755 R16 2.74035 0.00322 -0.00077 0.00386 0.00311 2.74346 R17 4.16220 0.00003 0.00160 -0.00797 -0.00634 4.15586 R18 2.69634 -0.00205 0.00142 -0.00160 -0.00018 2.69616 R19 4.53534 -0.00165 0.00000 0.00000 0.00000 4.53534 R20 4.83053 -0.00114 0.00680 -0.01005 -0.00333 4.82721 R21 2.04916 -0.00036 0.00081 -0.00232 -0.00150 2.04765 R22 2.04103 0.00040 -0.00055 0.00140 0.00085 2.04188 A1 2.10840 0.00001 0.00007 -0.00003 0.00003 2.10843 A2 2.11784 0.00029 -0.00103 0.00169 0.00066 2.11850 A3 2.05695 -0.00029 0.00096 -0.00165 -0.00069 2.05626 A4 2.12331 -0.00011 0.00021 -0.00035 -0.00019 2.12312 A5 2.11541 0.00034 -0.00108 0.00177 0.00071 2.11613 A6 2.04428 -0.00023 0.00087 -0.00143 -0.00054 2.04374 A7 2.04915 0.00015 -0.00038 0.00064 0.00021 2.04936 A8 2.10321 -0.00010 0.00009 -0.00038 -0.00016 2.10305 A9 2.12421 -0.00003 0.00016 -0.00010 -0.00001 2.12420 A10 2.06408 0.00003 0.00038 -0.00009 0.00024 2.06432 A11 2.10842 -0.00026 -0.00049 -0.00108 -0.00161 2.10681 A12 2.10255 0.00022 -0.00031 0.00135 0.00114 2.10368 A13 2.12365 -0.00003 -0.00015 0.00029 0.00009 2.12374 A14 2.04567 -0.00027 0.00090 -0.00189 -0.00097 2.04471 A15 2.11376 0.00030 -0.00074 0.00161 0.00090 2.11466 A16 2.09707 -0.00004 0.00007 -0.00022 -0.00016 2.09691 A17 2.06223 -0.00027 0.00090 -0.00147 -0.00057 2.06166 A18 2.12389 0.00031 -0.00096 0.00169 0.00073 2.12462 A19 2.14911 0.00042 -0.00363 0.00198 -0.00169 2.14743 A20 2.12899 0.00006 -0.00097 -0.00057 -0.00151 2.12748 A21 1.99303 -0.00058 0.00225 -0.00293 -0.00066 1.99237 A22 1.89964 -0.00060 -0.00209 -0.00938 -0.01150 1.88813 A23 2.27271 -0.00023 -0.00059 -0.00564 -0.00620 2.26651 A24 1.51839 -0.00024 0.00227 0.00713 0.00936 1.52775 A25 1.54900 -0.00076 0.00004 -0.00780 -0.00757 1.54143 A26 1.14968 0.00045 -0.00066 0.00332 0.00265 1.15233 A27 2.14200 0.00038 -0.00241 0.00360 0.00110 2.14310 A28 2.12739 0.00006 -0.00149 0.00047 -0.00095 2.12644 A29 1.96415 -0.00067 0.00140 -0.00430 -0.00288 1.96127 A30 1.21135 -0.00029 -0.00304 0.00455 0.00153 1.21288 D1 0.01891 -0.00003 0.00026 0.00052 0.00080 0.01971 D2 3.13955 -0.00008 0.00023 -0.00001 0.00023 3.13978 D3 -3.12150 -0.00001 -0.00008 0.00044 0.00036 -3.12114 D4 -0.00086 -0.00006 -0.00011 -0.00009 -0.00021 -0.00107 D5 -0.01204 0.00007 -0.00008 0.00421 0.00414 -0.00789 D6 3.12924 0.00003 -0.00070 0.00353 0.00282 3.13206 D7 3.12841 0.00005 0.00025 0.00430 0.00457 3.13298 D8 -0.01350 0.00000 -0.00036 0.00362 0.00325 -0.01025 D9 0.00382 -0.00006 -0.00080 -0.00764 -0.00846 -0.00464 D10 -3.01656 -0.00026 0.00039 -0.00913 -0.00875 -3.02531 D11 -3.11763 -0.00002 -0.00075 -0.00717 -0.00792 -3.12556 D12 0.14517 -0.00022 0.00044 -0.00865 -0.00821 0.13696 D13 -0.03222 0.00012 0.00111 0.01005 0.01117 -0.02105 D14 -3.03770 0.00015 0.00450 0.00847 0.01301 -3.02469 D15 2.98661 0.00031 -0.00009 0.01153 0.01145 2.99806 D16 -0.01887 0.00035 0.00330 0.00995 0.01329 -0.00558 D17 -2.78729 0.00046 0.00946 -0.00343 0.00611 -2.78118 D18 -0.00400 -0.00049 0.00113 -0.00508 -0.00389 -0.00789 D19 0.48081 0.00024 0.01073 -0.00503 0.00580 0.48661 D20 -3.01908 -0.00072 0.00240 -0.00668 -0.00420 -3.02328 D21 0.04018 -0.00009 -0.00095 -0.00581 -0.00679 0.03340 D22 -3.11634 0.00003 -0.00018 -0.00489 -0.00508 -3.12142 D23 3.04613 -0.00016 -0.00435 -0.00443 -0.00884 3.03729 D24 -0.11039 -0.00004 -0.00358 -0.00351 -0.00713 -0.11752 D25 -0.42280 -0.00018 -0.01215 -0.00076 -0.01290 -0.43570 D26 2.89475 0.00055 0.00265 0.01050 0.01311 2.90785 D27 2.85791 -0.00013 -0.00873 -0.00226 -0.01095 2.84696 D28 -0.10773 0.00060 0.00606 0.00900 0.01506 -0.09267 D29 -0.01819 -0.00001 0.00045 -0.00142 -0.00098 -0.01918 D30 3.12373 0.00004 0.00109 -0.00071 0.00038 3.12411 D31 3.13891 -0.00013 -0.00036 -0.00234 -0.00274 3.13617 D32 -0.00235 -0.00008 0.00028 -0.00163 -0.00137 -0.00373 D33 1.64107 0.00047 0.01077 0.00112 0.01183 1.65290 D34 -1.66403 -0.00016 -0.00320 -0.00917 -0.01241 -1.67644 D35 -1.38479 0.00102 -0.00301 0.01351 0.01065 -1.37414 D36 0.11301 -0.00015 -0.00043 0.00997 0.00933 0.12233 D37 -2.18593 0.00108 0.00041 -0.00703 -0.00651 -2.19244 D38 1.92656 -0.00020 -0.00035 -0.01185 -0.01231 1.91425 D39 -2.08105 -0.00035 -0.00118 -0.01736 -0.01859 -2.09964 D40 -1.65822 -0.00139 -0.00874 -0.00117 -0.00979 -1.66801 D41 1.81160 -0.00063 -0.00069 -0.00038 -0.00091 1.81069 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.053783 0.001800 NO RMS Displacement 0.013398 0.001200 NO Predicted change in Energy=-6.920599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.580416 0.751940 -0.205082 2 6 0 -0.229439 0.785438 -0.104072 3 6 0 0.494791 2.041322 0.078262 4 6 0 -0.292307 3.267192 0.142318 5 6 0 -1.738137 3.167482 -0.005239 6 6 0 -2.357190 1.971511 -0.159563 7 1 0 -2.117799 -0.189406 -0.322170 8 1 0 0.362343 -0.128495 -0.135777 9 6 0 0.323605 4.496503 0.174684 10 1 0 -2.306898 4.097357 0.026235 11 1 0 -3.438057 1.894775 -0.253752 12 8 0 1.203301 4.374041 -1.637798 13 16 0 2.087133 3.285388 -2.013743 14 8 0 3.504162 3.273605 -2.179563 15 1 0 1.333178 4.642154 0.541117 16 1 0 -0.224739 5.416128 0.008509 17 6 0 1.866457 2.065942 0.041556 18 1 0 2.450950 2.866279 0.479686 19 1 0 2.448651 1.169065 -0.113943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355161 0.000000 3 C 2.459527 1.461164 0.000000 4 C 2.847175 2.494747 1.458212 0.000000 5 C 2.428921 2.821359 2.502234 1.456757 0.000000 6 C 1.446652 2.436631 2.862731 2.456351 1.355503 7 H 1.090239 2.136303 3.458630 3.936526 3.393123 8 H 2.134076 1.089259 2.184367 3.469379 3.910565 9 C 4.217970 3.762388 2.463030 1.375355 2.459563 10 H 3.431195 3.911728 3.475550 2.182023 1.090480 11 H 2.181576 3.398273 3.949558 3.454873 2.138053 12 O 4.787627 4.157298 2.981346 2.575028 3.573946 13 S 4.810460 3.906802 2.908563 3.211022 4.322115 14 O 6.009185 4.943522 3.958864 4.450208 5.676323 15 H 4.917277 4.210974 2.771543 2.166048 3.450527 16 H 4.861906 4.632061 3.451363 2.154158 2.710530 17 C 3.697075 2.460423 1.372378 2.472533 3.769440 18 H 4.603395 3.443132 2.160614 2.792849 4.227804 19 H 4.051626 2.705445 2.148335 3.461308 4.640547 6 7 8 9 10 6 C 0.000000 7 H 2.180209 0.000000 8 H 3.436051 2.487882 0.000000 9 C 3.697833 5.307076 4.635568 0.000000 10 H 2.134542 4.305053 5.000892 2.664751 0.000000 11 H 1.087674 2.468112 4.307039 4.593762 2.491843 12 O 4.542512 5.795310 4.820384 2.018404 3.894490 13 S 4.991619 5.711135 4.261015 3.060399 4.912057 14 O 6.334926 6.859212 5.061854 4.141727 6.269970 15 H 4.608916 5.999873 4.915261 1.083848 3.716458 16 H 4.054748 5.925794 5.577484 1.083515 2.464723 17 C 4.229487 4.592732 2.666338 2.881969 4.641527 18 H 4.932287 5.554606 3.702667 2.697454 4.935412 19 H 4.872587 4.768780 2.456993 3.958658 5.586572 11 12 13 14 15 11 H 0.000000 12 O 5.441006 0.000000 13 S 5.963145 1.451777 0.000000 14 O 7.335143 2.607380 1.426747 0.000000 15 H 5.562787 2.199186 2.989409 3.740079 0.000000 16 H 4.774319 2.415693 3.738222 4.825222 1.819290 17 C 5.315485 2.930414 2.400000 3.012291 2.677838 18 H 6.013498 2.883351 2.554448 2.889078 2.099267 19 H 5.932920 3.760970 2.866838 3.132088 3.706175 16 17 18 19 16 H 0.000000 17 C 3.949424 0.000000 18 H 3.725997 1.083572 0.000000 19 H 5.019916 1.080517 1.798037 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.732824 -1.109650 -0.470754 2 6 0 -1.596122 -1.550218 0.121081 3 6 0 -0.600658 -0.623195 0.654637 4 6 0 -0.872249 0.803331 0.521803 5 6 0 -2.096518 1.212832 -0.153188 6 6 0 -2.990875 0.306219 -0.617481 7 1 0 -3.481521 -1.805242 -0.850526 8 1 0 -1.395306 -2.614532 0.236816 9 6 0 0.076234 1.734767 0.874519 10 1 0 -2.271857 2.283867 -0.259436 11 1 0 -3.912846 0.611283 -1.107316 12 8 0 1.461256 1.199157 -0.492519 13 16 0 1.979603 -0.152463 -0.602505 14 8 0 3.256065 -0.674869 -0.237343 15 1 0 0.860209 1.535782 1.595985 16 1 0 -0.011953 2.777007 0.591740 17 6 0 0.601722 -1.087735 1.125706 18 1 0 1.222708 -0.520923 1.809248 19 1 0 0.846093 -2.140255 1.124515 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9964064 0.6913712 0.5933103 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2822518218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001218 0.000221 0.000107 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.345772284641E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9999 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 0.000735952 -0.000210263 0.000089008 2 6 -0.000469185 -0.000065169 -0.000072999 3 6 0.000168341 -0.000059199 -0.000171872 4 6 0.000126078 0.000149365 0.000094517 5 6 -0.000119526 -0.000558103 -0.000049069 6 6 0.000031677 0.000715267 0.000030017 7 1 -0.000134571 0.000200717 -0.000046840 8 1 0.000132915 0.000185849 -0.000017867 9 6 -0.000706384 -0.001779513 0.000667102 10 1 0.000145764 0.000113462 -0.000046378 11 1 0.000118527 -0.000215918 0.000058762 12 8 -0.001401578 0.001796729 0.000563045 13 16 0.002708310 -0.003457060 0.000876375 14 8 -0.001519630 -0.000067832 0.000972853 15 1 0.000382895 0.001036563 -0.000162115 16 1 0.000307398 0.000315435 0.000029920 17 6 -0.001525784 0.002286128 -0.002585381 18 1 0.000526212 -0.000344056 -0.000502633 19 1 0.000492589 -0.000042401 0.000273557 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457060 RMS 0.000951178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002443769 RMS 0.000493471 Search for a local minimum. Step number 11 out of a maximum of 103 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 7 8 9 10 11 DE= -7.43D-05 DEPred=-6.92D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.90D-02 DXNew= 2.4000D+00 1.7713D-01 Trust test= 1.07D+00 RLast= 5.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00736 0.01360 0.01657 0.01793 0.01917 Eigenvalues --- 0.02028 0.02043 0.02091 0.02142 0.02166 Eigenvalues --- 0.02204 0.02272 0.02318 0.04322 0.05260 Eigenvalues --- 0.07331 0.08894 0.10263 0.12801 0.14994 Eigenvalues --- 0.15782 0.15909 0.16001 0.16009 0.16019 Eigenvalues --- 0.16468 0.17627 0.21996 0.22641 0.22839 Eigenvalues --- 0.24520 0.33546 0.33658 0.33677 0.33688 Eigenvalues --- 0.34954 0.37104 0.37238 0.37313 0.39863 Eigenvalues --- 0.40196 0.41823 0.43475 0.48535 0.50700 Eigenvalues --- 0.57069 0.65590 0.85036 0.967721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.87061319D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81048 -0.54499 -0.50306 0.23757 Iteration 1 RMS(Cart)= 0.01137307 RMS(Int)= 0.00010614 Iteration 2 RMS(Cart)= 0.00010157 RMS(Int)= 0.00005025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005025 Iteration 1 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56088 -0.00053 0.00036 -0.00205 -0.00171 2.55917 R2 2.73378 0.00013 0.00123 -0.00011 0.00109 2.73487 R3 2.06025 -0.00010 -0.00024 -0.00034 -0.00059 2.05967 R4 2.76120 -0.00027 0.00091 -0.00066 0.00026 2.76146 R5 2.05840 -0.00008 0.00000 -0.00043 -0.00043 2.05797 R6 2.75562 -0.00048 -0.00080 -0.00080 -0.00158 2.75404 R7 2.59342 -0.00062 -0.00099 -0.00066 -0.00164 2.59178 R8 2.75287 -0.00025 0.00084 -0.00098 -0.00013 2.75274 R9 2.59904 -0.00050 0.00157 -0.00252 -0.00096 2.59809 R10 2.56153 -0.00047 0.00016 -0.00161 -0.00146 2.56007 R11 2.06071 0.00002 0.00021 -0.00018 0.00003 2.06074 R12 2.05541 -0.00011 -0.00040 -0.00029 -0.00069 2.05472 R13 3.81423 0.00018 0.00000 0.00000 0.00000 3.81423 R14 2.04818 0.00021 0.00173 0.00026 0.00201 2.05019 R15 2.04755 0.00011 -0.00005 0.00017 0.00012 2.04767 R16 2.74346 0.00244 0.00330 0.00259 0.00587 2.74933 R17 4.15586 0.00021 -0.00688 -0.00088 -0.00783 4.14803 R18 2.69616 -0.00162 -0.00175 -0.00052 -0.00227 2.69389 R19 4.53534 -0.00233 0.00000 0.00000 0.00000 4.53534 R20 4.82721 -0.00084 -0.01056 0.00290 -0.00758 4.81963 R21 2.04765 -0.00016 -0.00204 -0.00005 -0.00210 2.04555 R22 2.04188 0.00026 0.00128 0.00034 0.00162 2.04350 A1 2.10843 0.00002 -0.00005 0.00029 0.00024 2.10867 A2 2.11850 0.00021 0.00167 0.00028 0.00194 2.12044 A3 2.05626 -0.00024 -0.00162 -0.00056 -0.00219 2.05407 A4 2.12312 -0.00011 -0.00041 -0.00052 -0.00090 2.12223 A5 2.11613 0.00027 0.00178 0.00056 0.00232 2.11845 A6 2.04374 -0.00016 -0.00138 0.00000 -0.00139 2.04235 A7 2.04936 0.00013 0.00060 0.00030 0.00094 2.05030 A8 2.10305 -0.00007 -0.00017 0.00027 0.00002 2.10307 A9 2.12420 -0.00005 -0.00027 -0.00070 -0.00091 2.12328 A10 2.06432 0.00002 -0.00024 0.00005 -0.00016 2.06415 A11 2.10681 -0.00011 -0.00075 -0.00045 -0.00118 2.10563 A12 2.10368 0.00008 0.00124 -0.00020 0.00099 2.10468 A13 2.12374 -0.00007 0.00022 -0.00042 -0.00017 2.12357 A14 2.04471 -0.00015 -0.00175 -0.00006 -0.00182 2.04289 A15 2.11466 0.00022 0.00153 0.00047 0.00199 2.11665 A16 2.09691 0.00000 -0.00019 0.00027 0.00009 2.09700 A17 2.06166 -0.00022 -0.00146 -0.00066 -0.00212 2.05953 A18 2.12462 0.00023 0.00165 0.00038 0.00203 2.12665 A19 2.14743 0.00061 0.00270 0.00339 0.00607 2.15349 A20 2.12748 0.00017 -0.00019 0.00072 0.00045 2.12793 A21 1.99237 -0.00072 -0.00317 -0.00275 -0.00601 1.98636 A22 1.88813 -0.00025 -0.00638 -0.00262 -0.00905 1.87908 A23 2.26651 -0.00011 -0.00410 -0.00223 -0.00633 2.26019 A24 1.52775 -0.00024 0.00467 0.00244 0.00710 1.53485 A25 1.54143 -0.00079 -0.00598 -0.01074 -0.01693 1.52450 A26 1.15233 -0.00001 0.00287 0.00037 0.00325 1.15558 A27 2.14310 0.00044 0.00346 0.00110 0.00463 2.14773 A28 2.12644 0.00010 0.00089 0.00034 0.00118 2.12761 A29 1.96127 -0.00062 -0.00391 -0.00301 -0.00692 1.95435 A30 1.21288 -0.00076 0.00476 -0.00129 0.00345 1.21633 D1 0.01971 -0.00001 0.00035 0.00106 0.00140 0.02111 D2 3.13978 -0.00001 -0.00009 0.00326 0.00317 -3.14024 D3 -3.12114 -0.00002 0.00037 -0.00179 -0.00144 -3.12258 D4 -0.00107 -0.00002 -0.00007 0.00040 0.00033 -0.00074 D5 -0.00789 0.00002 0.00331 0.00043 0.00373 -0.00416 D6 3.13206 0.00002 0.00289 0.00054 0.00344 3.13550 D7 3.13298 0.00003 0.00330 0.00319 0.00647 3.13945 D8 -0.01025 0.00003 0.00287 0.00330 0.00617 -0.00407 D9 -0.00464 0.00000 -0.00570 -0.00168 -0.00736 -0.01200 D10 -3.02531 -0.00012 -0.00718 -0.00051 -0.00767 -3.03298 D11 -3.12556 0.00000 -0.00531 -0.00379 -0.00910 -3.13466 D12 0.13696 -0.00012 -0.00680 -0.00262 -0.00941 0.12755 D13 -0.02105 0.00000 0.00743 0.00085 0.00827 -0.01278 D14 -3.02469 0.00004 0.00533 0.00571 0.01101 -3.01368 D15 2.99806 0.00011 0.00894 -0.00026 0.00865 3.00671 D16 -0.00558 0.00016 0.00683 0.00460 0.01140 0.00581 D17 -2.78118 0.00009 -0.00521 0.00146 -0.00382 -2.78501 D18 -0.00789 -0.00028 -0.00449 -0.00445 -0.00900 -0.01689 D19 0.48661 -0.00005 -0.00681 0.00260 -0.00428 0.48233 D20 -3.02328 -0.00042 -0.00610 -0.00331 -0.00946 -3.03274 D21 0.03340 0.00001 -0.00417 0.00057 -0.00357 0.02983 D22 -3.12142 0.00004 -0.00358 0.00051 -0.00305 -3.12447 D23 3.03729 -0.00005 -0.00224 -0.00430 -0.00649 3.03081 D24 -0.11752 -0.00002 -0.00164 -0.00436 -0.00597 -0.12349 D25 -0.43570 0.00019 0.00229 -0.00451 -0.00226 -0.43796 D26 2.90785 -0.00008 0.00793 -0.01274 -0.00480 2.90305 D27 2.84696 0.00024 0.00026 0.00045 0.00064 2.84760 D28 -0.09267 -0.00003 0.00590 -0.00778 -0.00190 -0.09457 D29 -0.01918 -0.00002 -0.00130 -0.00126 -0.00254 -0.02172 D30 3.12411 -0.00002 -0.00086 -0.00137 -0.00223 3.12188 D31 3.13617 -0.00005 -0.00190 -0.00119 -0.00305 3.13311 D32 -0.00373 -0.00005 -0.00146 -0.00130 -0.00274 -0.00647 D33 1.65290 -0.00031 -0.00175 0.00408 0.00232 1.65522 D34 -1.67644 0.00002 -0.00680 0.01203 0.00523 -1.67121 D35 -1.37414 0.00103 0.01165 0.01510 0.02659 -1.34755 D36 0.12233 -0.00019 0.00760 0.00335 0.01114 0.13347 D37 -2.19244 0.00078 -0.00508 0.00134 -0.00382 -2.19626 D38 1.91425 -0.00010 -0.00925 -0.00402 -0.01316 1.90108 D39 -2.09964 -0.00013 -0.01313 -0.00557 -0.01869 -2.11833 D40 -1.66801 -0.00065 0.00134 -0.00384 -0.00258 -1.67059 D41 1.81069 -0.00043 -0.00002 0.00102 0.00087 1.81156 Item Value Threshold Converged? Maximum Force 0.002408 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.061729 0.001800 NO RMS Displacement 0.011370 0.001200 NO Predicted change in Energy=-3.900869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582080 0.751742 -0.205391 2 6 0 -0.231518 0.784944 -0.111104 3 6 0 0.492269 2.040622 0.075449 4 6 0 -0.293578 3.266181 0.141736 5 6 0 -1.740174 3.166483 0.002598 6 6 0 -2.359390 1.971251 -0.150003 7 1 0 -2.121421 -0.187550 -0.326986 8 1 0 0.362408 -0.126915 -0.152926 9 6 0 0.324052 4.494268 0.165035 10 1 0 -2.307166 4.097284 0.038791 11 1 0 -3.440390 1.891967 -0.236024 12 8 0 1.199435 4.369627 -1.649385 13 16 0 2.096806 3.283888 -2.013502 14 8 0 3.516095 3.286645 -2.146897 15 1 0 1.336534 4.646609 0.523791 16 1 0 -0.223168 5.414105 -0.004066 17 6 0 1.863120 2.065573 0.041028 18 1 0 2.450261 2.863581 0.477107 19 1 0 2.447493 1.167914 -0.107586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354257 0.000000 3 C 2.458253 1.461300 0.000000 4 C 2.846601 2.494858 1.457375 0.000000 5 C 2.428832 2.821471 2.501334 1.456688 0.000000 6 C 1.447232 2.436530 2.861398 2.455511 1.354730 7 H 1.089928 2.136372 3.458046 3.935602 3.391683 8 H 2.134438 1.089029 2.183400 3.468464 3.910436 9 C 4.216285 3.760851 2.461037 1.374849 2.459763 10 H 3.431913 3.911825 3.473908 2.180795 1.090495 11 H 2.180450 3.396757 3.947774 3.454503 2.138238 12 O 4.786548 4.154984 2.983187 2.579690 3.580211 13 S 4.818219 3.909595 2.912725 3.218587 4.335996 14 O 6.015527 4.944448 3.954102 4.444308 5.680065 15 H 4.921382 4.215962 2.775781 2.169981 3.453774 16 H 4.860535 4.630406 3.449428 2.154018 2.711671 17 C 3.695440 2.459809 1.371510 2.470415 3.767918 18 H 4.602765 3.443641 2.161555 2.793424 4.228080 19 H 4.052188 2.706248 2.148959 3.460976 4.641441 6 7 8 9 10 6 C 0.000000 7 H 2.179077 0.000000 8 H 3.436640 2.490659 0.000000 9 C 3.696719 5.304889 4.632268 0.000000 10 H 2.135038 4.304428 5.000724 2.663990 0.000000 11 H 1.087311 2.464212 4.306281 4.593892 2.494623 12 O 4.545943 5.791778 4.812369 2.018404 3.901328 13 S 5.005330 5.717399 4.254816 3.058382 4.926305 14 O 6.343435 6.867583 5.057080 4.122199 6.272538 15 H 4.612093 6.004196 4.918678 1.084912 3.716656 16 H 4.054379 5.923359 5.573864 1.083579 2.465542 17 C 4.227881 4.592228 2.663974 2.877963 4.638873 18 H 4.931761 5.554840 3.701234 2.697646 4.934294 19 H 4.873733 4.770786 2.454836 3.955750 5.586539 11 12 13 14 15 11 H 0.000000 12 O 5.446501 0.000000 13 S 5.979750 1.454883 0.000000 14 O 7.347737 2.605241 1.425547 0.000000 15 H 5.566361 2.195042 2.978737 3.705747 0.000000 16 H 4.775958 2.412843 3.736032 4.806235 1.816688 17 C 5.313578 2.933708 2.399999 3.001727 2.678078 18 H 6.012683 2.890452 2.550436 2.863632 2.102797 19 H 5.933625 3.766399 2.869293 3.128853 3.705966 16 17 18 19 16 H 0.000000 17 C 3.945542 0.000000 18 H 3.726114 1.082459 0.000000 19 H 5.017298 1.081374 1.793644 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735967 -1.107451 -0.471024 2 6 0 -1.595979 -1.550328 0.110611 3 6 0 -0.601354 -0.624714 0.648530 4 6 0 -0.873060 0.801603 0.523072 5 6 0 -2.102536 1.213916 -0.140499 6 6 0 -2.998427 0.309559 -0.603978 7 1 0 -3.484804 -1.799540 -0.855991 8 1 0 -1.388635 -2.614399 0.214272 9 6 0 0.080591 1.729686 0.868645 10 1 0 -2.277974 2.285776 -0.238051 11 1 0 -3.925466 0.614247 -1.083571 12 8 0 1.458877 1.197557 -0.506535 13 16 0 1.985285 -0.155133 -0.605566 14 8 0 3.257627 -0.664004 -0.212655 15 1 0 0.873798 1.533291 1.582286 16 1 0 -0.006070 2.772402 0.586902 17 6 0 0.600607 -1.089950 1.117448 18 1 0 1.225301 -0.528434 1.800217 19 1 0 0.844023 -2.143569 1.119684 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0053713 0.6901340 0.5922369 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3009466577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000630 -0.000130 -0.000054 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.351964906054E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9999 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 -0.000255259 -0.000010944 -0.000110029 2 6 0.000369791 0.000080299 0.000023558 3 6 -0.000006758 -0.000236541 -0.000063594 4 6 0.000154149 0.000124599 -0.000242297 5 6 0.000110583 0.000279936 0.000032106 6 6 -0.000096094 -0.000130532 0.000016444 7 1 -0.000091263 -0.000052783 0.000018083 8 1 0.000049673 -0.000023934 0.000060270 9 6 -0.000077501 -0.000545054 0.000514481 10 1 -0.000035570 0.000040669 -0.000032679 11 1 -0.000089399 -0.000052684 0.000006144 12 8 -0.000240679 0.000117852 0.000218640 13 16 -0.000204336 -0.002053288 0.001857746 14 8 0.000075076 -0.000069947 0.000544866 15 1 -0.000170696 0.000474665 -0.000080908 16 1 0.000033822 0.000310546 0.000122098 17 6 -0.000156914 0.001403354 -0.002847795 18 1 0.000512359 0.000233595 -0.000047621 19 1 0.000119013 0.000110193 0.000010487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847795 RMS 0.000593196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491256 RMS 0.000341315 Search for a local minimum. Step number 12 out of a maximum of 103 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 7 8 9 10 11 12 DE= -6.19D-05 DEPred=-3.90D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 2.4000D+00 1.7533D-01 Trust test= 1.59D+00 RLast= 5.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00662 0.01371 0.01669 0.01831 0.01944 Eigenvalues --- 0.02027 0.02043 0.02098 0.02143 0.02169 Eigenvalues --- 0.02225 0.02276 0.02315 0.04307 0.04941 Eigenvalues --- 0.06074 0.08784 0.09291 0.12779 0.14656 Eigenvalues --- 0.15664 0.15983 0.16001 0.16012 0.16040 Eigenvalues --- 0.16460 0.17953 0.21998 0.22600 0.22848 Eigenvalues --- 0.24589 0.33633 0.33656 0.33687 0.33746 Eigenvalues --- 0.35978 0.37036 0.37225 0.37539 0.40162 Eigenvalues --- 0.40233 0.41998 0.43706 0.48539 0.51655 Eigenvalues --- 0.57334 0.67290 0.85335 0.947381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.39372664D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.16230 0.12732 -0.18469 -0.24456 0.13963 Iteration 1 RMS(Cart)= 0.00511873 RMS(Int)= 0.00004706 Iteration 2 RMS(Cart)= 0.00002745 RMS(Int)= 0.00003580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003580 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00040 -0.00013 0.00035 0.00021 2.55938 R2 2.73487 0.00007 0.00079 -0.00021 0.00056 2.73544 R3 2.05967 0.00009 -0.00020 0.00026 0.00006 2.05972 R4 2.76146 -0.00005 0.00042 -0.00049 -0.00006 2.76139 R5 2.05797 0.00004 -0.00007 0.00006 -0.00002 2.05795 R6 2.75404 0.00013 -0.00042 -0.00007 -0.00048 2.75356 R7 2.59178 0.00011 -0.00080 -0.00009 -0.00088 2.59089 R8 2.75274 0.00005 0.00041 -0.00033 0.00009 2.75284 R9 2.59809 -0.00021 0.00045 -0.00092 -0.00048 2.59761 R10 2.56007 0.00027 -0.00018 0.00024 0.00006 2.56013 R11 2.06074 0.00005 0.00012 0.00004 0.00016 2.06090 R12 2.05472 0.00009 -0.00028 0.00030 0.00002 2.05474 R13 3.81423 0.00002 0.00000 0.00000 0.00000 3.81423 R14 2.05019 -0.00024 0.00103 -0.00081 0.00023 2.05042 R15 2.04767 0.00023 0.00015 0.00045 0.00060 2.04827 R16 2.74933 0.00062 0.00211 0.00074 0.00285 2.75218 R17 4.14803 0.00022 -0.00413 0.00197 -0.00219 4.14584 R18 2.69389 0.00002 -0.00151 0.00075 -0.00076 2.69313 R19 4.53534 -0.00249 0.00000 0.00000 0.00000 4.53534 R20 4.81963 -0.00071 -0.00807 0.00519 -0.00284 4.81678 R21 2.04555 0.00037 -0.00107 0.00108 0.00000 2.04556 R22 2.04350 -0.00003 0.00082 -0.00028 0.00053 2.04403 A1 2.10867 -0.00001 0.00003 -0.00001 0.00002 2.10869 A2 2.12044 0.00006 0.00119 -0.00010 0.00109 2.12153 A3 2.05407 -0.00005 -0.00122 0.00011 -0.00111 2.05296 A4 2.12223 -0.00001 -0.00040 0.00006 -0.00032 2.12191 A5 2.11845 0.00004 0.00133 -0.00021 0.00111 2.11956 A6 2.04235 -0.00003 -0.00092 0.00014 -0.00080 2.04155 A7 2.05030 -0.00001 0.00050 -0.00011 0.00042 2.05071 A8 2.10307 -0.00001 0.00012 -0.00023 -0.00018 2.10289 A9 2.12328 0.00002 -0.00054 0.00039 -0.00011 2.12317 A10 2.06415 0.00009 -0.00026 0.00028 0.00004 2.06420 A11 2.10563 -0.00002 -0.00028 0.00079 0.00052 2.10615 A12 2.10468 -0.00007 0.00064 -0.00084 -0.00024 2.10443 A13 2.12357 -0.00004 0.00004 -0.00013 -0.00007 2.12350 A14 2.04289 0.00004 -0.00108 0.00044 -0.00066 2.04223 A15 2.11665 0.00001 0.00105 -0.00031 0.00073 2.11738 A16 2.09700 -0.00002 -0.00001 -0.00006 -0.00006 2.09694 A17 2.05953 -0.00003 -0.00116 0.00013 -0.00102 2.05851 A18 2.12665 0.00006 0.00117 -0.00008 0.00109 2.12774 A19 2.15349 0.00026 0.00317 0.00064 0.00381 2.15730 A20 2.12793 0.00014 0.00017 0.00010 0.00024 2.12817 A21 1.98636 -0.00037 -0.00325 -0.00122 -0.00450 1.98185 A22 1.87908 0.00020 -0.00118 -0.00004 -0.00123 1.87785 A23 2.26019 -0.00014 -0.00147 -0.00176 -0.00326 2.25693 A24 1.53485 -0.00005 0.00089 0.00073 0.00162 1.53647 A25 1.52450 -0.00070 -0.00429 -0.00766 -0.01210 1.51240 A26 1.15558 -0.00007 0.00172 -0.00080 0.00092 1.15650 A27 2.14773 0.00020 0.00238 0.00088 0.00332 2.15105 A28 2.12761 0.00003 0.00098 0.00007 0.00100 2.12861 A29 1.95435 -0.00025 -0.00299 -0.00084 -0.00385 1.95050 A30 1.21633 -0.00092 0.00362 -0.00235 0.00126 1.21759 D1 0.02111 -0.00001 0.00024 -0.00067 -0.00044 0.02067 D2 -3.14024 -0.00004 0.00036 -0.00143 -0.00108 -3.14132 D3 -3.12258 0.00002 -0.00014 0.00063 0.00048 -3.12210 D4 -0.00074 -0.00001 -0.00002 -0.00014 -0.00016 -0.00090 D5 -0.00416 0.00001 0.00140 0.00089 0.00228 -0.00188 D6 3.13550 0.00001 0.00127 0.00132 0.00259 3.13809 D7 3.13945 -0.00002 0.00176 -0.00035 0.00140 3.14085 D8 -0.00407 -0.00002 0.00163 0.00007 0.00170 -0.00237 D9 -0.01200 0.00002 -0.00213 -0.00059 -0.00271 -0.01471 D10 -3.03298 -0.00001 -0.00287 -0.00105 -0.00391 -3.03689 D11 -3.13466 0.00004 -0.00227 0.00015 -0.00212 -3.13678 D12 0.12755 0.00001 -0.00301 -0.00031 -0.00332 0.12423 D13 -0.01278 -0.00002 0.00243 0.00159 0.00402 -0.00877 D14 -3.01368 0.00001 0.00165 -0.00016 0.00146 -3.01222 D15 3.00671 0.00001 0.00323 0.00201 0.00522 3.01193 D16 0.00581 0.00004 0.00244 0.00025 0.00267 0.00848 D17 -2.78501 0.00010 -0.00431 0.00173 -0.00263 -2.78764 D18 -0.01689 -0.00001 -0.00368 0.00191 -0.00180 -0.01869 D19 0.48233 0.00007 -0.00516 0.00129 -0.00391 0.47842 D20 -3.03274 -0.00004 -0.00452 0.00147 -0.00308 -3.03582 D21 0.02983 0.00002 -0.00094 -0.00143 -0.00235 0.02748 D22 -3.12447 0.00003 -0.00065 -0.00142 -0.00206 -3.12653 D23 3.03081 -0.00001 -0.00023 0.00046 0.00026 3.03107 D24 -0.12349 -0.00001 0.00006 0.00048 0.00056 -0.12294 D25 -0.43796 0.00006 0.00185 0.00147 0.00329 -0.43467 D26 2.90305 -0.00013 0.00202 0.00465 0.00668 2.90973 D27 2.84760 0.00009 0.00112 -0.00043 0.00065 2.84826 D28 -0.09457 -0.00011 0.00129 0.00275 0.00404 -0.09053 D29 -0.02172 -0.00002 -0.00102 0.00019 -0.00082 -0.02254 D30 3.12188 -0.00002 -0.00089 -0.00024 -0.00113 3.12075 D31 3.13311 -0.00002 -0.00131 0.00017 -0.00112 3.13200 D32 -0.00647 -0.00002 -0.00117 -0.00027 -0.00143 -0.00790 D33 1.65522 -0.00068 -0.00161 -0.00303 -0.00464 1.65058 D34 -1.67121 -0.00045 -0.00151 -0.00586 -0.00737 -1.67858 D35 -1.34755 0.00061 0.00840 0.01166 0.01994 -1.32761 D36 0.13347 -0.00033 0.00329 0.00250 0.00594 0.13941 D37 -2.19626 0.00023 -0.00052 -0.00307 -0.00367 -2.19993 D38 1.90108 0.00009 -0.00425 -0.00360 -0.00779 1.89329 D39 -2.11833 0.00001 -0.00541 -0.00478 -0.01015 -2.12848 D40 -1.67059 -0.00021 0.00137 -0.00019 0.00111 -1.66947 D41 1.81156 -0.00015 0.00017 -0.00050 -0.00040 1.81116 Item Value Threshold Converged? Maximum Force 0.000720 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.032436 0.001800 NO RMS Displacement 0.005117 0.001200 NO Predicted change in Energy=-1.526489D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582513 0.751937 -0.206496 2 6 0 -0.231675 0.785081 -0.114592 3 6 0 0.491935 2.040692 0.072827 4 6 0 -0.293360 3.266300 0.139199 5 6 0 -1.740422 3.166684 0.004387 6 6 0 -2.360034 1.971474 -0.147031 7 1 0 -2.123078 -0.186657 -0.328320 8 1 0 0.363205 -0.126053 -0.158358 9 6 0 0.323904 4.494306 0.161609 10 1 0 -2.306706 4.097932 0.042645 11 1 0 -3.441272 1.890900 -0.228884 12 8 0 1.195266 4.363749 -1.654330 13 16 0 2.099423 3.280589 -2.015361 14 8 0 3.519936 3.290452 -2.129733 15 1 0 1.337428 4.650588 0.516071 16 1 0 -0.224672 5.414803 -0.001438 17 6 0 1.862377 2.065240 0.040541 18 1 0 2.452015 2.862708 0.474239 19 1 0 2.447832 1.167493 -0.105310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354366 0.000000 3 C 2.458098 1.461266 0.000000 4 C 2.846654 2.494928 1.457124 0.000000 5 C 2.429076 2.821792 2.501192 1.456738 0.000000 6 C 1.447530 2.436902 2.861269 2.455533 1.354760 7 H 1.089959 2.137138 3.458366 3.935651 3.391462 8 H 2.135182 1.089019 2.182843 3.468094 3.910735 9 C 4.216071 3.760759 2.460963 1.374597 2.459418 10 H 3.432522 3.912219 3.473549 2.180481 1.090579 11 H 2.180074 3.396676 3.947605 3.454932 2.138909 12 O 4.780948 4.148954 2.978984 2.576267 3.578068 13 S 4.818996 3.908261 2.912369 3.219898 4.340134 14 O 6.014805 4.940876 3.947399 4.437326 5.678129 15 H 4.924189 4.219238 2.779007 2.172040 3.454989 16 H 4.860874 4.631110 3.450169 2.154196 2.711378 17 C 3.695004 2.459253 1.371042 2.469713 3.767578 18 H 4.603929 3.444626 2.163042 2.795035 4.229620 19 H 4.052975 2.706673 2.149358 3.461056 4.642227 6 7 8 9 10 6 C 0.000000 7 H 2.178656 0.000000 8 H 3.437409 2.492822 0.000000 9 C 3.696413 5.304636 4.631592 0.000000 10 H 2.135567 4.304536 5.001087 2.662964 0.000000 11 H 1.087321 2.462471 4.306636 4.594209 2.496388 12 O 4.542587 5.785837 4.805058 2.018404 3.900538 13 S 5.009112 5.718165 4.250661 3.060192 4.931269 14 O 6.343884 6.868695 5.052106 4.112680 6.270647 15 H 4.613956 6.007248 4.921409 1.085034 3.716084 16 H 4.054317 5.923441 5.574164 1.083898 2.463932 17 C 4.227615 4.592488 2.662487 2.877833 4.638221 18 H 4.933162 5.556455 3.700810 2.699761 4.935330 19 H 4.874803 4.772491 2.453924 3.956008 5.587038 11 12 13 14 15 11 H 0.000000 12 O 5.444664 0.000000 13 S 5.985151 1.456392 0.000000 14 O 7.350536 2.604240 1.425144 0.000000 15 H 5.568376 2.193884 2.977529 3.689659 0.000000 16 H 4.776624 2.419296 3.743284 4.802561 1.814386 17 C 5.313348 2.932707 2.400000 2.993115 2.680620 18 H 6.014118 2.891946 2.548932 2.846768 2.107266 19 H 5.934655 3.766224 2.869645 3.123244 3.708242 16 17 18 19 16 H 0.000000 17 C 3.946785 0.000000 18 H 3.728822 1.082461 0.000000 19 H 5.019234 1.081656 1.791549 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.735589 -1.107902 -0.470223 2 6 0 -1.593551 -1.550787 0.107626 3 6 0 -0.599440 -0.624906 0.645944 4 6 0 -0.871794 0.801188 0.522292 5 6 0 -2.104260 1.213718 -0.135682 6 6 0 -3.000831 0.309375 -0.597961 7 1 0 -3.485118 -1.799099 -0.855533 8 1 0 -1.383577 -2.614576 0.208746 9 6 0 0.081599 1.729628 0.866612 10 1 0 -2.280530 2.285825 -0.229912 11 1 0 -3.930805 0.612959 -1.072568 12 8 0 1.453712 1.195426 -0.513928 13 16 0 1.986543 -0.156646 -0.609172 14 8 0 3.256229 -0.657707 -0.199452 15 1 0 0.879601 1.536228 1.575900 16 1 0 -0.009249 2.773965 0.591039 17 6 0 0.602089 -1.089833 1.114907 18 1 0 1.230011 -0.529999 1.796098 19 1 0 0.846110 -2.143597 1.118920 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0080687 0.6903384 0.5923887 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3464810866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000116 -0.000190 -0.000252 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.353693187532E-02 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 0.9999 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 -0.000208201 0.000119713 -0.000011753 2 6 0.000139082 0.000051200 0.000053999 3 6 -0.000141771 -0.000220456 -0.000012025 4 6 0.000006507 0.000083882 -0.000026666 5 6 0.000030054 0.000249620 -0.000022368 6 6 0.000065511 -0.000226075 0.000001912 7 1 0.000029331 -0.000076383 0.000001449 8 1 -0.000055972 -0.000075481 0.000025751 9 6 0.000038423 -0.000043843 0.000613260 10 1 -0.000085481 -0.000046349 -0.000030573 11 1 -0.000066994 0.000058528 -0.000018727 12 8 0.000411273 -0.000452207 -0.000195676 13 16 -0.001541580 -0.001318727 0.002546980 14 8 0.000775098 -0.000021154 0.000265818 15 1 -0.000222234 0.000140962 -0.000058565 16 1 0.000010875 0.000130926 -0.000138573 17 6 0.000588109 0.001227747 -0.003064696 18 1 0.000281708 0.000322890 0.000104319 19 1 -0.000053738 0.000095208 -0.000033867 ------------------------------------------------------------------- Cartesian Forces: Max 0.003064696 RMS 0.000648095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002421295 RMS 0.000326095 Search for a local minimum. Step number 13 out of a maximum of 103 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 7 8 9 10 11 12 13 DE= -1.73D-05 DEPred=-1.53D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 2.4000D+00 1.0289D-01 Trust test= 1.13D+00 RLast= 3.43D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00666 0.01471 0.01723 0.01879 0.01938 Eigenvalues --- 0.02026 0.02054 0.02114 0.02150 0.02173 Eigenvalues --- 0.02260 0.02271 0.02313 0.03612 0.04427 Eigenvalues --- 0.05370 0.08455 0.09123 0.12722 0.15010 Eigenvalues --- 0.15678 0.16001 0.16005 0.16014 0.16287 Eigenvalues --- 0.16470 0.18275 0.22001 0.22581 0.22858 Eigenvalues --- 0.24633 0.33622 0.33658 0.33688 0.33741 Eigenvalues --- 0.35832 0.37066 0.37229 0.37545 0.40145 Eigenvalues --- 0.40540 0.42096 0.43594 0.48541 0.51754 Eigenvalues --- 0.57974 0.68616 0.89954 0.984461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.61237776D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18269 -0.05496 -0.28515 0.10701 0.05041 Iteration 1 RMS(Cart)= 0.00235721 RMS(Int)= 0.00001645 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00001436 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001436 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55938 0.00015 -0.00024 0.00048 0.00023 2.55961 R2 2.73544 -0.00006 0.00016 -0.00013 0.00002 2.73546 R3 2.05972 0.00005 -0.00004 0.00016 0.00013 2.05985 R4 2.76139 0.00005 -0.00012 0.00020 0.00009 2.76148 R5 2.05795 0.00003 -0.00006 0.00013 0.00007 2.05802 R6 2.75356 0.00022 -0.00001 0.00036 0.00035 2.75392 R7 2.59089 0.00042 -0.00033 0.00040 0.00006 2.59096 R8 2.75284 0.00009 -0.00005 0.00033 0.00028 2.75312 R9 2.59761 -0.00009 -0.00050 0.00052 0.00002 2.59763 R10 2.56013 0.00012 -0.00022 0.00040 0.00018 2.56031 R11 2.06090 0.00000 0.00002 0.00004 0.00006 2.06096 R12 2.05474 0.00006 -0.00003 0.00017 0.00014 2.05488 R13 3.81423 0.00004 0.00000 0.00000 0.00000 3.81423 R14 2.05042 -0.00026 0.00003 -0.00040 -0.00037 2.05005 R15 2.04827 0.00013 0.00028 0.00023 0.00051 2.04878 R16 2.75218 -0.00036 0.00059 0.00007 0.00066 2.75284 R17 4.14584 0.00018 -0.00040 -0.00005 -0.00044 4.14540 R18 2.69313 0.00075 -0.00055 0.00100 0.00045 2.69358 R19 4.53534 -0.00242 0.00000 0.00000 0.00000 4.53534 R20 4.81678 -0.00073 -0.00220 -0.00011 -0.00231 4.81447 R21 2.04556 0.00041 0.00015 0.00077 0.00093 2.04649 R22 2.04403 -0.00010 0.00013 -0.00017 -0.00004 2.04400 A1 2.10869 0.00003 0.00006 -0.00004 0.00002 2.10872 A2 2.12153 -0.00008 0.00036 -0.00032 0.00003 2.12157 A3 2.05296 0.00005 -0.00042 0.00036 -0.00006 2.05290 A4 2.12191 0.00003 -0.00020 0.00019 0.00000 2.12191 A5 2.11956 -0.00010 0.00043 -0.00053 -0.00011 2.11944 A6 2.04155 0.00007 -0.00023 0.00034 0.00011 2.04166 A7 2.05071 -0.00010 0.00020 -0.00020 0.00000 2.05071 A8 2.10289 0.00008 0.00018 -0.00006 0.00010 2.10299 A9 2.12317 0.00001 -0.00036 0.00021 -0.00014 2.12303 A10 2.06420 0.00006 -0.00010 0.00002 -0.00007 2.06413 A11 2.10615 -0.00007 0.00025 0.00029 0.00054 2.10670 A12 2.10443 0.00000 -0.00014 -0.00042 -0.00058 2.10385 A13 2.12350 -0.00005 -0.00010 0.00005 -0.00004 2.12347 A14 2.04223 0.00013 -0.00014 0.00045 0.00030 2.04253 A15 2.11738 -0.00008 0.00024 -0.00050 -0.00027 2.11712 A16 2.09694 0.00002 0.00008 -0.00003 0.00005 2.09699 A17 2.05851 0.00005 -0.00043 0.00035 -0.00007 2.05844 A18 2.12774 -0.00008 0.00035 -0.00032 0.00002 2.12776 A19 2.15730 0.00012 0.00201 0.00041 0.00245 2.15975 A20 2.12817 0.00006 0.00027 0.00000 0.00027 2.12843 A21 1.98185 -0.00013 -0.00201 -0.00019 -0.00220 1.97966 A22 1.87785 0.00013 0.00230 -0.00081 0.00151 1.87936 A23 2.25693 -0.00018 0.00037 -0.00190 -0.00158 2.25535 A24 1.53647 0.00014 -0.00152 0.00171 0.00023 1.53670 A25 1.51240 -0.00054 -0.00263 -0.00517 -0.00783 1.50457 A26 1.15650 -0.00004 0.00017 0.00004 0.00021 1.15671 A27 2.15105 0.00001 0.00083 -0.00008 0.00078 2.15183 A28 2.12861 -0.00002 0.00056 -0.00009 0.00046 2.12907 A29 1.95050 -0.00003 -0.00124 -0.00020 -0.00146 1.94904 A30 1.21759 -0.00088 0.00097 0.00002 0.00099 1.21858 D1 0.02067 0.00002 -0.00007 0.00014 0.00007 0.02074 D2 -3.14132 0.00001 0.00011 0.00013 0.00024 -3.14108 D3 -3.12210 0.00000 -0.00021 -0.00019 -0.00040 -3.12250 D4 -0.00090 0.00000 -0.00003 -0.00020 -0.00023 -0.00114 D5 -0.00188 -0.00002 -0.00014 -0.00034 -0.00048 -0.00236 D6 3.13809 -0.00003 0.00001 -0.00054 -0.00053 3.13756 D7 3.14085 0.00000 0.00000 -0.00002 -0.00003 3.14082 D8 -0.00237 -0.00002 0.00014 -0.00022 -0.00008 -0.00245 D9 -0.01471 0.00002 0.00072 0.00045 0.00116 -0.01355 D10 -3.03689 0.00005 0.00063 0.00094 0.00157 -3.03532 D11 -3.13678 0.00003 0.00054 0.00047 0.00101 -3.13578 D12 0.12423 0.00005 0.00045 0.00096 0.00141 0.12564 D13 -0.00877 -0.00006 -0.00114 -0.00081 -0.00196 -0.01072 D14 -3.01222 0.00006 -0.00121 0.00014 -0.00107 -3.01328 D15 3.01193 -0.00008 -0.00101 -0.00133 -0.00235 3.00959 D16 0.00848 0.00004 -0.00108 -0.00037 -0.00145 0.00703 D17 -2.78764 0.00019 -0.00143 0.00195 0.00052 -2.78712 D18 -0.01869 0.00003 -0.00116 0.00066 -0.00051 -0.01920 D19 0.47842 0.00022 -0.00156 0.00249 0.00093 0.47934 D20 -3.03582 0.00007 -0.00129 0.00120 -0.00010 -3.03592 D21 0.02748 0.00006 0.00100 0.00064 0.00164 0.02911 D22 -3.12653 0.00006 0.00102 0.00067 0.00169 -3.12484 D23 3.03107 -0.00007 0.00109 -0.00026 0.00084 3.03190 D24 -0.12294 -0.00006 0.00111 -0.00023 0.00089 -0.12205 D25 -0.43467 -0.00003 0.00083 -0.00091 -0.00008 -0.43476 D26 2.90973 -0.00032 -0.00088 -0.00224 -0.00312 2.90661 D27 2.84826 0.00009 0.00076 0.00003 0.00079 2.84904 D28 -0.09053 -0.00020 -0.00095 -0.00130 -0.00225 -0.09278 D29 -0.02254 -0.00002 -0.00035 -0.00006 -0.00040 -0.02294 D30 3.12075 0.00000 -0.00050 0.00015 -0.00035 3.12040 D31 3.13200 -0.00003 -0.00037 -0.00009 -0.00046 3.13154 D32 -0.00790 -0.00001 -0.00052 0.00012 -0.00041 -0.00831 D33 1.65058 -0.00059 -0.00118 0.00093 -0.00023 1.65035 D34 -1.67858 -0.00030 0.00060 0.00217 0.00278 -1.67580 D35 -1.32761 0.00025 0.00460 0.00628 0.01085 -1.31676 D36 0.13941 -0.00030 -0.00018 0.00122 0.00107 0.14048 D37 -2.19993 0.00003 0.00171 -0.00028 0.00138 -2.19855 D38 1.89329 0.00022 -0.00016 -0.00181 -0.00197 1.89133 D39 -2.12848 0.00008 0.00053 -0.00342 -0.00283 -2.13131 D40 -1.66947 -0.00013 0.00060 -0.00136 -0.00078 -1.67025 D41 1.81116 0.00001 0.00006 -0.00020 -0.00016 1.81100 Item Value Threshold Converged? Maximum Force 0.000751 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.016356 0.001800 NO RMS Displacement 0.002357 0.001200 NO Predicted change in Energy=-5.152336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583095 0.751610 -0.205296 2 6 0 -0.232091 0.784370 -0.113899 3 6 0 0.492038 2.039917 0.072304 4 6 0 -0.293027 3.265848 0.139526 5 6 0 -1.740218 3.166656 0.004194 6 6 0 -2.360212 1.971453 -0.146570 7 1 0 -2.124063 -0.186900 -0.326584 8 1 0 0.362396 -0.127081 -0.157353 9 6 0 0.323886 4.494040 0.162156 10 1 0 -2.306466 4.098004 0.041427 11 1 0 -3.441539 1.891120 -0.228487 12 8 0 1.194538 4.364419 -1.654192 13 16 0 2.099441 3.281972 -2.016898 14 8 0 3.520974 3.292287 -2.121078 15 1 0 1.337093 4.653058 0.515707 16 1 0 -0.224426 5.414615 -0.003096 17 6 0 1.862458 2.064403 0.037698 18 1 0 2.453857 2.861578 0.470766 19 1 0 2.448045 1.166849 -0.108662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354489 0.000000 3 C 2.458246 1.461312 0.000000 4 C 2.846853 2.495129 1.457310 0.000000 5 C 2.429202 2.822000 2.501429 1.456886 0.000000 6 C 1.447542 2.437034 2.861455 2.455721 1.354855 7 H 1.090027 2.137326 3.458585 3.935915 3.391621 8 H 2.135259 1.089057 2.182986 3.468383 3.910983 9 C 4.216323 3.761245 2.461517 1.374608 2.459152 10 H 3.432563 3.912458 3.473946 2.180836 1.090611 11 H 2.180099 3.396849 3.947865 3.455205 2.139071 12 O 4.781939 4.150244 2.979531 2.576263 3.577384 13 S 4.821381 3.910941 2.913969 3.220920 4.340633 14 O 6.014714 4.940031 3.943832 4.433692 5.675624 15 H 4.926321 4.222024 2.781947 2.173282 3.455558 16 H 4.861120 4.631577 3.450738 2.154588 2.711273 17 C 3.695174 2.459391 1.371076 2.469808 3.767673 18 H 4.604999 3.445423 2.163940 2.796163 4.230961 19 H 4.053623 2.707295 2.149642 3.461339 4.642576 6 7 8 9 10 6 C 0.000000 7 H 2.178683 0.000000 8 H 3.437522 2.492929 0.000000 9 C 3.696368 5.304953 4.632313 0.000000 10 H 2.135521 4.304545 5.001368 2.662737 0.000000 11 H 1.087397 2.462424 4.306752 4.594151 2.496314 12 O 4.542627 5.787069 4.806928 2.018404 3.899119 13 S 5.010399 5.720859 4.254042 3.061043 4.930987 14 O 6.342841 6.869600 5.052218 4.108374 6.267748 15 H 4.615158 6.009513 4.924710 1.084838 3.715985 16 H 4.054323 5.923702 5.574814 1.084165 2.463805 17 C 4.227711 4.592758 2.662862 2.878511 4.638478 18 H 4.934439 5.557548 3.701463 2.701286 4.936978 19 H 4.875261 4.773291 2.454905 3.956715 5.587447 11 12 13 14 15 11 H 0.000000 12 O 5.444544 0.000000 13 S 5.986263 1.456743 0.000000 14 O 7.349950 2.603796 1.425382 0.000000 15 H 5.569331 2.193649 2.979118 3.684246 0.000000 16 H 4.776572 2.417124 3.742182 4.797723 1.813138 17 C 5.313499 2.932351 2.400000 2.986417 2.684331 18 H 6.015517 2.891343 2.547708 2.835825 2.111535 19 H 5.935160 3.766218 2.869953 3.117447 3.711832 16 17 18 19 16 H 0.000000 17 C 3.947236 0.000000 18 H 3.730382 1.082953 0.000000 19 H 5.019638 1.081636 1.791054 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737332 -1.106455 -0.469427 2 6 0 -1.595044 -1.550833 0.107068 3 6 0 -0.599364 -0.626207 0.644767 4 6 0 -0.871085 0.800391 0.523365 5 6 0 -2.103432 1.214493 -0.134175 6 6 0 -3.001221 0.311160 -0.596340 7 1 0 -3.487889 -1.796707 -0.854620 8 1 0 -1.386102 -2.614948 0.207297 9 6 0 0.082600 1.728385 0.868127 10 1 0 -2.278783 2.286788 -0.228333 11 1 0 -3.931239 0.615853 -1.070324 12 8 0 1.453674 1.195807 -0.514070 13 16 0 1.987315 -0.156135 -0.611950 14 8 0 3.254249 -0.657526 -0.193383 15 1 0 0.881857 1.536606 1.576139 16 1 0 -0.006808 2.772858 0.591547 17 6 0 0.602970 -1.092297 1.110603 18 1 0 1.233127 -0.534286 1.792008 19 1 0 0.846851 -2.146077 1.113188 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084983 0.6903438 0.5923086 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3477052518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000442 -0.000070 0.000150 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354412219718E-02 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9999 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 -0.000097734 0.000143989 -0.000023813 2 6 0.000027909 0.000089609 0.000037929 3 6 -0.000134609 -0.000065351 -0.000000485 4 6 0.000021762 0.000061984 -0.000066196 5 6 0.000061410 0.000123216 -0.000002720 6 6 0.000113682 -0.000173957 0.000011352 7 1 0.000057593 -0.000047739 0.000022103 8 1 -0.000060445 -0.000043585 0.000030299 9 6 0.000005589 0.000113688 0.000312558 10 1 -0.000045499 -0.000054592 -0.000011528 11 1 -0.000023049 0.000070903 -0.000019911 12 8 0.000510406 -0.000558789 -0.000317009 13 16 -0.001567808 -0.001269685 0.002866893 14 8 0.000731741 0.000031578 0.000110132 15 1 -0.000159197 -0.000066472 0.000037965 16 1 -0.000069792 0.000013646 -0.000024908 17 6 0.000656902 0.001382366 -0.002944429 18 1 0.000072439 0.000189576 0.000047803 19 1 -0.000101301 0.000059616 -0.000066035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944429 RMS 0.000660814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002462511 RMS 0.000321645 Search for a local minimum. Step number 14 out of a maximum of 103 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 7 8 9 10 11 12 13 14 DE= -7.19D-06 DEPred=-5.15D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 2.4000D+00 4.9783D-02 Trust test= 1.40D+00 RLast= 1.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00643 0.01328 0.01661 0.01901 0.01993 Eigenvalues --- 0.02034 0.02087 0.02095 0.02148 0.02174 Eigenvalues --- 0.02266 0.02311 0.02400 0.02976 0.04382 Eigenvalues --- 0.05569 0.08155 0.09439 0.12680 0.15179 Eigenvalues --- 0.15771 0.15996 0.16006 0.16011 0.16125 Eigenvalues --- 0.16774 0.17997 0.21996 0.22576 0.22856 Eigenvalues --- 0.24536 0.33576 0.33660 0.33685 0.33697 Eigenvalues --- 0.34594 0.37123 0.37225 0.37362 0.39947 Eigenvalues --- 0.40267 0.41990 0.43605 0.48546 0.52158 Eigenvalues --- 0.58670 0.66308 0.86894 1.003641000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.43881164D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72257 -0.57260 -0.35850 0.22472 -0.01619 Iteration 1 RMS(Cart)= 0.00258513 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55961 -0.00002 0.00055 -0.00063 -0.00008 2.55953 R2 2.73546 -0.00012 -0.00012 -0.00046 -0.00058 2.73488 R3 2.05985 0.00001 0.00022 -0.00015 0.00007 2.05993 R4 2.76148 -0.00003 0.00001 -0.00035 -0.00034 2.76114 R5 2.05802 0.00000 0.00014 -0.00010 0.00004 2.05805 R6 2.75392 0.00001 0.00050 -0.00035 0.00015 2.75406 R7 2.59096 0.00026 0.00025 0.00008 0.00033 2.59128 R8 2.75312 -0.00005 0.00025 -0.00042 -0.00017 2.75295 R9 2.59763 -0.00025 0.00016 -0.00026 -0.00010 2.59754 R10 2.56031 -0.00002 0.00044 -0.00045 -0.00001 2.56030 R11 2.06096 -0.00002 0.00006 -0.00012 -0.00006 2.06090 R12 2.05488 0.00002 0.00024 -0.00013 0.00012 2.05500 R13 3.81423 0.00000 0.00000 0.00000 0.00000 3.81423 R14 2.05005 -0.00019 -0.00063 -0.00016 -0.00079 2.04925 R15 2.04878 0.00005 0.00042 -0.00003 0.00039 2.04916 R16 2.75284 -0.00055 -0.00027 -0.00018 -0.00044 2.75240 R17 4.14540 0.00020 0.00088 0.00058 0.00146 4.14685 R18 2.69358 0.00072 0.00068 0.00067 0.00136 2.69494 R19 4.53534 -0.00246 0.00000 0.00000 0.00000 4.53534 R20 4.81447 -0.00073 -0.00057 -0.00008 -0.00065 4.81382 R21 2.04649 0.00020 0.00109 -0.00004 0.00105 2.04753 R22 2.04400 -0.00010 -0.00027 -0.00009 -0.00036 2.04364 A1 2.10872 0.00002 -0.00003 0.00002 -0.00001 2.10871 A2 2.12157 -0.00009 -0.00021 -0.00037 -0.00057 2.12100 A3 2.05290 0.00007 0.00024 0.00035 0.00058 2.05348 A4 2.12191 0.00004 0.00014 0.00008 0.00022 2.12213 A5 2.11944 -0.00009 -0.00039 -0.00029 -0.00068 2.11876 A6 2.04166 0.00005 0.00024 0.00022 0.00046 2.04212 A7 2.05071 -0.00009 -0.00013 -0.00012 -0.00024 2.05047 A8 2.10299 0.00004 0.00004 -0.00015 -0.00012 2.10287 A9 2.12303 0.00005 0.00007 0.00030 0.00038 2.12341 A10 2.06413 0.00007 0.00000 0.00004 0.00003 2.06416 A11 2.10670 -0.00010 0.00069 0.00011 0.00081 2.10751 A12 2.10385 0.00002 -0.00064 -0.00016 -0.00081 2.10304 A13 2.12347 -0.00004 0.00000 -0.00004 -0.00004 2.12342 A14 2.04253 0.00009 0.00048 0.00016 0.00065 2.04318 A15 2.11712 -0.00005 -0.00048 -0.00012 -0.00060 2.11652 A16 2.09699 0.00001 0.00000 0.00003 0.00003 2.09702 A17 2.05844 0.00007 0.00023 0.00029 0.00052 2.05896 A18 2.12776 -0.00008 -0.00023 -0.00032 -0.00055 2.12720 A19 2.15975 0.00001 0.00105 -0.00043 0.00062 2.16037 A20 2.12843 -0.00001 0.00011 -0.00028 -0.00018 2.12826 A21 1.97966 0.00003 -0.00102 0.00070 -0.00032 1.97933 A22 1.87936 0.00005 0.00261 -0.00144 0.00118 1.88055 A23 2.25535 -0.00021 -0.00041 -0.00168 -0.00210 2.25324 A24 1.53670 0.00013 -0.00092 0.00112 0.00021 1.53690 A25 1.50457 -0.00035 -0.00406 -0.00258 -0.00664 1.49793 A26 1.15671 -0.00008 -0.00035 -0.00024 -0.00058 1.15612 A27 2.15183 -0.00004 0.00012 -0.00017 -0.00005 2.15178 A28 2.12907 -0.00006 0.00022 -0.00020 0.00002 2.12909 A29 1.94904 0.00005 -0.00023 0.00032 0.00009 1.94913 A30 1.21858 -0.00089 0.00021 0.00003 0.00024 1.21883 D1 0.02074 0.00001 -0.00029 -0.00001 -0.00031 0.02043 D2 -3.14108 -0.00001 -0.00065 -0.00012 -0.00077 3.14134 D3 -3.12250 0.00001 0.00009 0.00005 0.00014 -3.12237 D4 -0.00114 -0.00001 -0.00026 -0.00006 -0.00033 -0.00146 D5 -0.00236 -0.00001 -0.00071 -0.00042 -0.00114 -0.00349 D6 3.13756 -0.00002 -0.00067 -0.00029 -0.00096 3.13660 D7 3.14082 -0.00001 -0.00108 -0.00048 -0.00156 3.13926 D8 -0.00245 -0.00003 -0.00104 -0.00035 -0.00138 -0.00383 D9 -0.01355 0.00001 0.00183 0.00044 0.00227 -0.01128 D10 -3.03532 0.00001 0.00200 0.00006 0.00206 -3.03326 D11 -3.13578 0.00003 0.00218 0.00054 0.00272 -3.13305 D12 0.12564 0.00003 0.00235 0.00017 0.00251 0.12815 D13 -0.01072 -0.00003 -0.00236 -0.00044 -0.00280 -0.01352 D14 -3.01328 0.00008 -0.00264 -0.00037 -0.00301 -3.01629 D15 3.00959 -0.00003 -0.00253 -0.00009 -0.00262 3.00697 D16 0.00703 0.00007 -0.00281 -0.00002 -0.00283 0.00420 D17 -2.78712 0.00022 0.00088 0.00100 0.00187 -2.78525 D18 -0.01920 0.00006 0.00118 0.00091 0.00208 -0.01711 D19 0.47934 0.00023 0.00107 0.00063 0.00170 0.48104 D20 -3.03592 0.00008 0.00137 0.00054 0.00191 -3.03401 D21 0.02911 0.00003 0.00146 0.00003 0.00149 0.03060 D22 -3.12484 0.00004 0.00146 0.00010 0.00157 -3.12328 D23 3.03190 -0.00008 0.00185 -0.00002 0.00184 3.03374 D24 -0.12205 -0.00007 0.00185 0.00006 0.00191 -0.12014 D25 -0.43476 -0.00002 0.00070 0.00057 0.00127 -0.43348 D26 2.90661 -0.00023 -0.00004 0.00058 0.00055 2.90716 D27 2.84904 0.00008 0.00035 0.00063 0.00098 2.85003 D28 -0.09278 -0.00013 -0.00038 0.00063 0.00026 -0.09252 D29 -0.02294 -0.00001 0.00010 0.00041 0.00051 -0.02244 D30 3.12040 0.00000 0.00005 0.00027 0.00032 3.12072 D31 3.13154 -0.00003 0.00009 0.00032 0.00042 3.13195 D32 -0.00831 -0.00001 0.00004 0.00019 0.00023 -0.00808 D33 1.65035 -0.00056 -0.00116 -0.00060 -0.00174 1.64860 D34 -1.67580 -0.00037 -0.00039 -0.00069 -0.00107 -1.67687 D35 -1.31676 0.00004 0.00546 0.00386 0.00932 -1.30744 D36 0.14048 -0.00029 -0.00051 0.00165 0.00115 0.14163 D37 -2.19855 -0.00008 0.00114 -0.00245 -0.00132 -2.19987 D38 1.89133 0.00025 -0.00004 -0.00202 -0.00207 1.88926 D39 -2.13131 0.00006 0.00003 -0.00358 -0.00354 -2.13485 D40 -1.67025 -0.00013 -0.00002 -0.00022 -0.00024 -1.67049 D41 1.81100 0.00002 -0.00037 -0.00005 -0.00042 1.81058 Item Value Threshold Converged? Maximum Force 0.000722 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.012440 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-3.097820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583315 0.751760 -0.203902 2 6 0 -0.232360 0.784101 -0.112257 3 6 0 0.492468 2.039385 0.071586 4 6 0 -0.292362 3.265543 0.139081 5 6 0 -1.739409 3.166866 0.002774 6 6 0 -2.359754 1.971779 -0.147427 7 1 0 -2.124160 -0.187107 -0.323313 8 1 0 0.361094 -0.128152 -0.153400 9 6 0 0.323842 4.494005 0.163175 10 1 0 -2.305858 4.098108 0.038639 11 1 0 -3.441140 1.892414 -0.230326 12 8 0 1.192616 4.363668 -1.654020 13 16 0 2.098538 3.283019 -2.018599 14 8 0 3.521351 3.295871 -2.114495 15 1 0 1.336614 4.653711 0.516377 16 1 0 -0.225185 5.414519 -0.001394 17 6 0 1.863017 2.063134 0.034790 18 1 0 2.455822 2.860015 0.467862 19 1 0 2.447771 1.165579 -0.113489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354446 0.000000 3 C 2.458200 1.461133 0.000000 4 C 2.846630 2.494860 1.457387 0.000000 5 C 2.428954 2.821701 2.501444 1.456798 0.000000 6 C 1.447236 2.436723 2.861417 2.455610 1.354851 7 H 1.090066 2.136983 3.458316 3.935744 3.391682 8 H 2.134835 1.089076 2.183138 3.468388 3.910709 9 C 4.216205 3.761463 2.462109 1.374557 2.458461 10 H 3.432046 3.912136 3.474199 2.181151 1.090579 11 H 2.180207 3.396847 3.947914 3.454960 2.138797 12 O 4.780639 4.149806 2.978291 2.574150 3.574083 13 S 4.822493 3.913031 2.914612 3.220604 4.339271 14 O 6.015021 4.940475 3.941046 4.429891 5.672307 15 H 4.926460 4.222646 2.783006 2.173229 3.454911 16 H 4.860746 4.631750 3.451360 2.154610 2.710136 17 C 3.695116 2.459299 1.371248 2.470288 3.767854 18 H 4.605501 3.445617 2.164539 2.797332 4.232071 19 H 4.053280 2.707144 2.149651 3.461498 4.642321 6 7 8 9 10 6 C 0.000000 7 H 2.178814 0.000000 8 H 3.436969 2.491753 0.000000 9 C 3.695914 5.304921 4.633135 0.000000 10 H 2.135135 4.304311 5.001078 2.662248 0.000000 11 H 1.087459 2.463228 4.306459 4.593278 2.495254 12 O 4.539855 5.786306 4.808298 2.018404 3.895502 13 S 5.009690 5.722495 4.258376 3.062053 4.929026 14 O 6.341133 6.871045 5.055398 4.104555 6.263860 15 H 4.614816 6.009622 4.926100 1.084419 3.715445 16 H 4.053415 5.923509 5.575664 1.084371 2.462467 17 C 4.227687 4.592319 2.663254 2.880048 4.639036 18 H 4.935313 5.557620 3.701756 2.703349 4.938694 19 H 4.874772 4.772456 2.455515 3.958034 5.587473 11 12 13 14 15 11 H 0.000000 12 O 5.441111 0.000000 13 S 5.984959 1.456508 0.000000 14 O 7.348201 2.602928 1.426099 0.000000 15 H 5.568596 2.194420 2.980843 3.679442 0.000000 16 H 4.774935 2.417771 3.743273 4.794830 1.812769 17 C 5.313521 2.931548 2.399999 2.981466 2.687028 18 H 6.016467 2.891201 2.547366 2.827347 2.114787 19 H 5.934746 3.765159 2.869662 3.113638 3.714629 16 17 18 19 16 H 0.000000 17 C 3.948883 0.000000 18 H 3.732759 1.083508 0.000000 19 H 5.021030 1.081447 1.791409 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738638 -1.104555 -0.468691 2 6 0 -1.596686 -1.550530 0.107136 3 6 0 -0.598989 -0.627651 0.643608 4 6 0 -0.869825 0.799367 0.524244 5 6 0 -2.101493 1.215220 -0.133265 6 6 0 -3.000359 0.313136 -0.595767 7 1 0 -3.490377 -1.794259 -0.852672 8 1 0 -1.390284 -2.615119 0.207815 9 6 0 0.083393 1.727064 0.870884 10 1 0 -2.276027 2.287608 -0.227521 11 1 0 -3.929714 0.619711 -1.069980 12 8 0 1.452213 1.195280 -0.513851 13 16 0 1.987317 -0.155616 -0.614631 14 8 0 3.253076 -0.655765 -0.188645 15 1 0 0.882760 1.534855 1.578013 16 1 0 -0.006445 2.772128 0.595873 17 6 0 0.603899 -1.095741 1.106507 18 1 0 1.235659 -0.539595 1.788834 19 1 0 0.847219 -2.149459 1.105754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0090119 0.6905614 0.5924777 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3731959795 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000548 -0.000069 0.000134 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354838458242E-02 A.U. after 13 cycles NFock= 12 Conv=0.69D-08 -V/T= 0.9999 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 -0.000115440 -0.000027705 -0.000020270 2 6 0.000087940 -0.000027646 0.000009302 3 6 0.000034835 0.000052943 0.000017952 4 6 0.000036194 0.000031360 0.000029622 5 6 -0.000005181 0.000081287 0.000001590 6 6 -0.000064054 -0.000075073 0.000002967 7 1 0.000012489 -0.000018736 0.000011943 8 1 -0.000001161 -0.000016486 0.000008905 9 6 -0.000071510 0.000140895 0.000152193 10 1 -0.000003545 -0.000003100 0.000000038 11 1 -0.000005844 0.000024199 -0.000019354 12 8 0.000319005 -0.000252316 -0.000350082 13 16 -0.000848007 -0.001502946 0.003034191 14 8 0.000260373 0.000039083 0.000005375 15 1 0.000028222 -0.000078999 0.000102705 16 1 -0.000032601 -0.000058198 -0.000024215 17 6 0.000507741 0.001700106 -0.002866840 18 1 -0.000084357 -0.000004978 -0.000066617 19 1 -0.000055101 -0.000003690 -0.000029404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003034191 RMS 0.000649477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460360 RMS 0.000303417 Search for a local minimum. Step number 15 out of a maximum of 103 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 7 8 9 10 11 12 13 14 15 DE= -4.26D-06 DEPred=-3.10D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 2.4000D+00 4.8869D-02 Trust test= 1.38D+00 RLast= 1.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00691 0.01219 0.01569 0.01893 0.01986 Eigenvalues --- 0.02030 0.02086 0.02098 0.02147 0.02176 Eigenvalues --- 0.02274 0.02313 0.02449 0.02924 0.04355 Eigenvalues --- 0.05662 0.07924 0.09725 0.12744 0.14089 Eigenvalues --- 0.15616 0.15844 0.16002 0.16016 0.16021 Eigenvalues --- 0.16660 0.17478 0.21992 0.22590 0.22860 Eigenvalues --- 0.24521 0.33623 0.33653 0.33687 0.33722 Eigenvalues --- 0.35134 0.37097 0.37244 0.37280 0.39971 Eigenvalues --- 0.40264 0.41933 0.43720 0.48543 0.52870 Eigenvalues --- 0.59403 0.64812 0.80917 0.962471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.30384292D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18629 -0.09711 -0.18662 0.06995 0.02749 Iteration 1 RMS(Cart)= 0.00112504 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55953 0.00013 0.00003 0.00029 0.00033 2.55986 R2 2.73488 0.00004 -0.00019 0.00016 -0.00003 2.73485 R3 2.05993 0.00001 0.00004 0.00003 0.00006 2.05999 R4 2.76114 0.00007 -0.00006 0.00012 0.00007 2.76121 R5 2.05805 0.00001 0.00003 0.00004 0.00007 2.05812 R6 2.75406 -0.00007 0.00015 -0.00006 0.00009 2.75415 R7 2.59128 0.00009 0.00020 -0.00007 0.00012 2.59141 R8 2.75295 0.00005 -0.00001 0.00012 0.00011 2.75306 R9 2.59754 -0.00016 0.00006 0.00000 0.00005 2.59759 R10 2.56030 0.00009 0.00005 0.00023 0.00028 2.56057 R11 2.06090 0.00000 -0.00002 0.00002 0.00000 2.06090 R12 2.05500 0.00001 0.00005 0.00001 0.00006 2.05506 R13 3.81423 -0.00002 0.00000 0.00000 0.00000 3.81423 R14 2.04925 -0.00001 -0.00026 0.00013 -0.00013 2.04913 R15 2.04916 -0.00003 0.00006 -0.00009 -0.00003 2.04913 R16 2.75240 -0.00030 -0.00046 -0.00008 -0.00055 2.75185 R17 4.14685 0.00021 0.00066 0.00033 0.00099 4.14784 R18 2.69494 0.00026 0.00043 0.00019 0.00062 2.69556 R19 4.53534 -0.00246 0.00000 0.00000 0.00000 4.53534 R20 4.81382 -0.00078 0.00016 -0.00104 -0.00088 4.81295 R21 2.04753 -0.00003 0.00034 -0.00028 0.00006 2.04759 R22 2.04364 -0.00002 -0.00017 0.00000 -0.00016 2.04348 A1 2.10871 -0.00001 -0.00001 -0.00005 -0.00006 2.10865 A2 2.12100 -0.00002 -0.00026 0.00003 -0.00023 2.12076 A3 2.05348 0.00003 0.00027 0.00003 0.00030 2.05378 A4 2.12213 0.00002 0.00010 0.00001 0.00011 2.12223 A5 2.11876 -0.00002 -0.00031 0.00008 -0.00023 2.11853 A6 2.04212 0.00000 0.00021 -0.00009 0.00012 2.04224 A7 2.05047 -0.00004 -0.00011 0.00004 -0.00007 2.05040 A8 2.10287 0.00001 0.00000 -0.00006 -0.00006 2.10281 A9 2.12341 0.00003 0.00009 0.00003 0.00012 2.12354 A10 2.06416 0.00008 0.00000 0.00002 0.00002 2.06418 A11 2.10751 -0.00019 0.00018 -0.00010 0.00008 2.10759 A12 2.10304 0.00010 -0.00021 0.00007 -0.00013 2.10291 A13 2.12342 -0.00002 0.00000 0.00004 0.00004 2.12347 A14 2.04318 0.00001 0.00026 -0.00012 0.00014 2.04332 A15 2.11652 0.00000 -0.00026 0.00008 -0.00019 2.11633 A16 2.09702 -0.00003 0.00001 -0.00005 -0.00004 2.09698 A17 2.05896 0.00004 0.00025 0.00005 0.00030 2.05926 A18 2.12720 -0.00001 -0.00026 0.00000 -0.00026 2.12695 A19 2.16037 0.00001 -0.00021 -0.00027 -0.00048 2.15989 A20 2.12826 -0.00003 -0.00004 -0.00019 -0.00023 2.12802 A21 1.97933 0.00004 0.00035 0.00041 0.00075 1.98009 A22 1.88055 -0.00011 0.00072 -0.00091 -0.00018 1.88036 A23 2.25324 -0.00017 -0.00004 -0.00079 -0.00083 2.25242 A24 1.53690 0.00011 -0.00029 0.00060 0.00031 1.53722 A25 1.49793 -0.00018 -0.00029 -0.00092 -0.00121 1.49672 A26 1.15612 -0.00010 -0.00027 -0.00015 -0.00041 1.15571 A27 2.15178 0.00001 -0.00039 -0.00005 -0.00044 2.15135 A28 2.12909 -0.00009 -0.00009 -0.00014 -0.00023 2.12887 A29 1.94913 0.00002 0.00045 0.00022 0.00068 1.94981 A30 1.21883 -0.00086 -0.00008 0.00047 0.00039 1.21921 D1 0.02043 0.00001 -0.00005 0.00002 -0.00003 0.02041 D2 3.14134 -0.00001 -0.00010 -0.00006 -0.00017 3.14117 D3 -3.12237 0.00001 -0.00002 0.00017 0.00015 -3.12222 D4 -0.00146 -0.00001 -0.00007 0.00008 0.00001 -0.00145 D5 -0.00349 0.00000 -0.00058 -0.00014 -0.00072 -0.00421 D6 3.13660 -0.00002 -0.00057 -0.00027 -0.00085 3.13575 D7 3.13926 0.00000 -0.00061 -0.00028 -0.00089 3.13837 D8 -0.00383 -0.00002 -0.00060 -0.00042 -0.00102 -0.00485 D9 -0.01128 -0.00001 0.00099 0.00011 0.00111 -0.01017 D10 -3.03326 -0.00003 0.00112 0.00007 0.00119 -3.03208 D11 -3.13305 0.00001 0.00105 0.00019 0.00124 -3.13181 D12 0.12815 -0.00001 0.00118 0.00015 0.00132 0.12948 D13 -0.01352 0.00000 -0.00131 -0.00013 -0.00144 -0.01496 D14 -3.01629 0.00010 -0.00110 -0.00004 -0.00114 -3.01743 D15 3.00697 0.00001 -0.00144 -0.00009 -0.00154 3.00543 D16 0.00420 0.00012 -0.00123 0.00000 -0.00123 0.00296 D17 -2.78525 0.00024 0.00076 0.00008 0.00083 -2.78442 D18 -0.01711 0.00002 0.00077 0.00024 0.00101 -0.01611 D19 0.48104 0.00023 0.00090 0.00003 0.00093 0.48197 D20 -3.03401 0.00001 0.00091 0.00020 0.00111 -3.03291 D21 0.03060 0.00001 0.00075 0.00002 0.00077 0.03137 D22 -3.12328 0.00004 0.00073 0.00011 0.00084 -3.12244 D23 3.03374 -0.00011 0.00057 -0.00009 0.00048 3.03422 D24 -0.12014 -0.00009 0.00055 0.00000 0.00055 -0.11959 D25 -0.43348 0.00001 -0.00003 -0.00010 -0.00013 -0.43362 D26 2.90716 -0.00020 -0.00069 0.00020 -0.00049 2.90667 D27 2.85003 0.00012 0.00017 0.00000 0.00017 2.85019 D28 -0.09252 -0.00009 -0.00049 0.00030 -0.00019 -0.09271 D29 -0.02244 -0.00002 0.00021 0.00012 0.00033 -0.02211 D30 3.12072 0.00001 0.00020 0.00026 0.00046 3.12118 D31 3.13195 -0.00004 0.00023 0.00002 0.00025 3.13221 D32 -0.00808 -0.00001 0.00022 0.00016 0.00039 -0.00769 D33 1.64860 -0.00047 0.00004 0.00036 0.00041 1.64901 D34 -1.67687 -0.00029 0.00062 0.00003 0.00065 -1.67622 D35 -1.30744 -0.00012 0.00003 0.00103 0.00106 -1.30639 D36 0.14163 -0.00023 -0.00057 0.00044 -0.00014 0.14149 D37 -2.19987 -0.00005 0.00034 -0.00069 -0.00035 -2.20022 D38 1.88926 0.00025 0.00056 -0.00055 0.00001 1.88927 D39 -2.13485 0.00008 0.00059 -0.00133 -0.00074 -2.13559 D40 -1.67049 -0.00023 -0.00015 -0.00004 -0.00020 -1.67069 D41 1.81058 -0.00002 -0.00008 -0.00013 -0.00021 1.81036 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004130 0.001800 NO RMS Displacement 0.001125 0.001200 YES Predicted change in Energy=-5.789828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583599 0.751581 -0.203107 2 6 0 -0.232486 0.783828 -0.111187 3 6 0 0.492628 2.039142 0.071601 4 6 0 -0.292139 3.265392 0.139162 5 6 0 -1.739188 3.166927 0.002126 6 6 0 -2.359797 1.971794 -0.147940 7 1 0 -2.124352 -0.187495 -0.321588 8 1 0 0.360653 -0.128722 -0.151215 9 6 0 0.324078 4.493872 0.163636 10 1 0 -2.305608 4.098216 0.037231 11 1 0 -3.441183 1.892959 -0.231776 12 8 0 1.192458 4.364339 -1.653805 13 16 0 2.098211 3.284101 -2.018863 14 8 0 3.521445 3.297834 -2.113299 15 1 0 1.336710 4.653008 0.517285 16 1 0 -0.225033 5.414244 -0.001345 17 6 0 1.863216 2.062668 0.033666 18 1 0 2.456144 2.859491 0.466755 19 1 0 2.447431 1.165042 -0.115673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354620 0.000000 3 C 2.458454 1.461169 0.000000 4 C 2.846799 2.494873 1.457434 0.000000 5 C 2.429038 2.821728 2.501546 1.456855 0.000000 6 C 1.447220 2.436815 2.861654 2.455817 1.354998 7 H 1.090099 2.137029 3.458481 3.935952 3.391944 8 H 2.134886 1.089111 2.183276 3.468496 3.910773 9 C 4.216453 3.761611 2.462231 1.374586 2.458442 10 H 3.432058 3.912164 3.474348 2.181294 1.090579 11 H 2.180410 3.397124 3.948199 3.455090 2.138806 12 O 4.781531 4.150927 2.978814 2.574188 3.573577 13 S 4.823521 3.914427 2.915109 3.220434 4.338636 14 O 6.016120 4.941728 3.941044 4.429227 5.671545 15 H 4.926286 4.222310 2.782697 2.172925 3.454703 16 H 4.860744 4.631724 3.451329 2.154486 2.709818 17 C 3.695340 2.459345 1.371314 2.470471 3.767983 18 H 4.605597 3.445450 2.164374 2.797344 4.232164 19 H 4.053122 2.706899 2.149507 3.461453 4.642112 6 7 8 9 10 6 C 0.000000 7 H 2.179017 0.000000 8 H 3.437008 2.491531 0.000000 9 C 3.696099 5.305228 4.633448 0.000000 10 H 2.135157 4.304523 5.001146 2.662287 0.000000 11 H 1.087492 2.463818 4.306697 4.593288 2.495006 12 O 4.539870 5.787506 4.810121 2.018404 3.894470 13 S 5.009625 5.723876 4.260819 3.061764 4.927873 14 O 6.341138 6.872610 5.057832 4.103425 6.262582 15 H 4.614715 6.009419 4.925903 1.084350 3.715471 16 H 4.053292 5.923635 5.575837 1.084355 2.462156 17 C 4.227893 4.592399 2.663468 2.880381 4.639242 18 H 4.935499 5.557567 3.701673 2.703478 4.938949 19 H 4.874560 4.772102 2.455551 3.958252 5.587332 11 12 13 14 15 11 H 0.000000 12 O 5.440636 0.000000 13 S 5.984467 1.456218 0.000000 14 O 7.347924 2.602450 1.426429 0.000000 15 H 5.568413 2.194942 2.980912 3.678252 0.000000 16 H 4.774534 2.417065 3.742372 4.793290 1.813146 17 C 5.313747 2.931751 2.399999 2.980741 2.687184 18 H 6.016693 2.891063 2.546901 2.825542 2.114803 19 H 5.934571 3.765144 2.869582 3.113329 3.714868 16 17 18 19 16 H 0.000000 17 C 3.949060 0.000000 18 H 3.732907 1.083539 0.000000 19 H 5.021041 1.081361 1.791774 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.739806 -1.103427 -0.468616 2 6 0 -1.598012 -1.550354 0.107196 3 6 0 -0.599237 -0.628344 0.643255 4 6 0 -0.869395 0.798926 0.524803 5 6 0 -2.100582 1.215845 -0.133060 6 6 0 -3.000162 0.314472 -0.595989 7 1 0 -3.492203 -1.792762 -0.852062 8 1 0 -1.392854 -2.615191 0.208161 9 6 0 0.084126 1.726046 0.872268 10 1 0 -2.274333 2.288353 -0.227392 11 1 0 -3.928881 0.622163 -1.070800 12 8 0 1.452665 1.195321 -0.513150 13 16 0 1.987349 -0.155334 -0.615195 14 8 0 3.253051 -0.655522 -0.187985 15 1 0 0.882965 1.532631 1.579560 16 1 0 -0.005244 2.771178 0.597427 17 6 0 0.603846 -1.097504 1.104756 18 1 0 1.235968 -0.542116 1.787415 19 1 0 0.846606 -2.151261 1.102211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0091800 0.6904877 0.5924206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3690244380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000325 -0.000009 0.000134 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354911886012E-02 A.U. after 12 cycles NFock= 11 Conv=0.73D-08 -V/T= 0.9999 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 0.000064073 -0.000002604 0.000002101 2 6 -0.000075792 -0.000015559 -0.000007593 3 6 -0.000005948 0.000022705 -0.000001720 4 6 -0.000005840 0.000000211 0.000013157 5 6 -0.000027620 -0.000070830 -0.000008720 6 6 0.000019676 0.000049379 0.000008900 7 1 0.000008001 0.000015919 0.000007734 8 1 -0.000002368 0.000013528 0.000003298 9 6 -0.000112913 0.000060730 0.000117215 10 1 0.000013435 -0.000002895 0.000002807 11 1 0.000019864 0.000001239 -0.000006531 12 8 0.000126225 -0.000066971 -0.000270505 13 16 -0.000391208 -0.001689504 0.002971871 14 8 0.000008973 0.000019159 -0.000002628 15 1 0.000055677 -0.000027439 0.000102209 16 1 -0.000008811 -0.000031594 0.000004751 17 6 0.000377702 0.001778002 -0.002853045 18 1 -0.000054380 -0.000036061 -0.000075660 19 1 -0.000008747 -0.000017415 -0.000007638 ------------------------------------------------------------------- Cartesian Forces: Max 0.002971871 RMS 0.000641465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002479484 RMS 0.000301233 Search for a local minimum. Step number 16 out of a maximum of 103 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 7 8 9 10 11 12 13 14 15 16 DE= -7.34D-07 DEPred=-5.79D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 5.71D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00689 0.01092 0.01620 0.01903 0.02001 Eigenvalues --- 0.02034 0.02090 0.02103 0.02150 0.02176 Eigenvalues --- 0.02266 0.02303 0.02481 0.02993 0.04419 Eigenvalues --- 0.05573 0.06866 0.08721 0.12765 0.13977 Eigenvalues --- 0.15621 0.15945 0.16002 0.16017 0.16024 Eigenvalues --- 0.16411 0.17667 0.21995 0.22589 0.22862 Eigenvalues --- 0.24602 0.33643 0.33660 0.33688 0.33834 Eigenvalues --- 0.35936 0.37033 0.37248 0.37461 0.40134 Eigenvalues --- 0.40402 0.42125 0.43759 0.48546 0.56285 Eigenvalues --- 0.60886 0.68667 0.79393 0.937431000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.51369016D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19649 -0.12965 -0.15644 0.08390 0.00570 Iteration 1 RMS(Cart)= 0.00050839 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55986 -0.00007 0.00004 -0.00013 -0.00010 2.55977 R2 2.73485 -0.00001 -0.00005 0.00000 -0.00005 2.73480 R3 2.05999 -0.00002 0.00001 -0.00004 -0.00004 2.05995 R4 2.76121 0.00000 -0.00002 0.00002 0.00001 2.76121 R5 2.05812 -0.00001 0.00001 -0.00003 -0.00002 2.05810 R6 2.75415 -0.00012 0.00000 -0.00002 -0.00002 2.75413 R7 2.59141 0.00005 0.00005 0.00001 0.00005 2.59146 R8 2.75306 -0.00003 -0.00002 -0.00001 -0.00002 2.75303 R9 2.59759 -0.00016 0.00001 0.00002 0.00003 2.59762 R10 2.56057 -0.00007 0.00004 -0.00012 -0.00009 2.56049 R11 2.06090 -0.00001 -0.00001 -0.00002 -0.00003 2.06087 R12 2.05506 -0.00002 0.00001 -0.00005 -0.00004 2.05502 R13 3.81423 -0.00004 0.00000 0.00000 0.00000 3.81423 R14 2.04913 0.00002 -0.00005 0.00012 0.00007 2.04920 R15 2.04913 -0.00002 -0.00003 -0.00004 -0.00007 2.04907 R16 2.75185 -0.00004 -0.00021 -0.00001 -0.00022 2.75163 R17 4.14784 0.00021 0.00034 0.00044 0.00078 4.14862 R18 2.69556 0.00001 0.00018 -0.00001 0.00017 2.69573 R19 4.53534 -0.00248 0.00000 0.00000 0.00000 4.53534 R20 4.81295 -0.00077 0.00001 -0.00096 -0.00095 4.81200 R21 2.04759 -0.00004 0.00000 -0.00014 -0.00014 2.04745 R22 2.04348 0.00001 -0.00006 0.00004 -0.00001 2.04347 A1 2.10865 0.00001 -0.00002 0.00001 -0.00001 2.10864 A2 2.12076 0.00000 -0.00009 0.00004 -0.00005 2.12071 A3 2.05378 0.00000 0.00011 -0.00005 0.00006 2.05384 A4 2.12223 0.00001 0.00004 -0.00001 0.00002 2.12226 A5 2.11853 0.00000 -0.00009 0.00006 -0.00003 2.11851 A6 2.04224 -0.00001 0.00005 -0.00005 0.00000 2.04224 A7 2.05040 -0.00004 -0.00003 0.00001 -0.00002 2.05037 A8 2.10281 0.00001 -0.00003 0.00000 -0.00003 2.10278 A9 2.12354 0.00004 0.00006 -0.00001 0.00006 2.12359 A10 2.06418 0.00006 0.00001 -0.00004 -0.00003 2.06415 A11 2.10759 -0.00018 0.00002 -0.00004 -0.00002 2.10757 A12 2.10291 0.00011 -0.00003 0.00007 0.00004 2.10295 A13 2.12347 -0.00002 0.00001 0.00002 0.00003 2.12349 A14 2.04332 0.00000 0.00005 -0.00008 -0.00003 2.04329 A15 2.11633 0.00002 -0.00006 0.00006 0.00000 2.11633 A16 2.09698 -0.00001 -0.00001 0.00001 0.00000 2.09699 A17 2.05926 0.00000 0.00011 -0.00005 0.00006 2.05931 A18 2.12695 0.00001 -0.00010 0.00003 -0.00006 2.12688 A19 2.15989 0.00004 -0.00029 -0.00008 -0.00038 2.15951 A20 2.12802 0.00000 -0.00008 0.00000 -0.00008 2.12794 A21 1.98009 -0.00001 0.00035 0.00008 0.00043 1.98052 A22 1.88036 -0.00012 -0.00009 -0.00024 -0.00033 1.88004 A23 2.25242 -0.00012 -0.00014 -0.00024 -0.00038 2.25204 A24 1.53722 0.00008 0.00005 0.00016 0.00020 1.53742 A25 1.49672 -0.00013 0.00009 -0.00027 -0.00018 1.49654 A26 1.15571 -0.00011 -0.00014 -0.00019 -0.00034 1.15537 A27 2.15135 0.00005 -0.00018 0.00008 -0.00010 2.15125 A28 2.12887 -0.00008 -0.00009 -0.00006 -0.00015 2.12872 A29 1.94981 -0.00003 0.00029 0.00002 0.00031 1.95012 A30 1.21921 -0.00087 0.00000 0.00043 0.00043 1.21964 D1 0.02041 0.00001 -0.00003 0.00006 0.00003 0.02044 D2 3.14117 -0.00001 -0.00010 0.00008 -0.00002 3.14115 D3 -3.12222 0.00001 0.00007 0.00003 0.00010 -3.12212 D4 -0.00145 -0.00001 0.00000 0.00004 0.00004 -0.00141 D5 -0.00421 0.00001 -0.00019 -0.00018 -0.00037 -0.00458 D6 3.13575 -0.00001 -0.00020 -0.00020 -0.00040 3.13535 D7 3.13837 0.00001 -0.00028 -0.00014 -0.00043 3.13795 D8 -0.00485 -0.00001 -0.00029 -0.00017 -0.00046 -0.00532 D9 -0.01017 -0.00002 0.00028 0.00017 0.00045 -0.00973 D10 -3.03208 -0.00004 0.00025 0.00015 0.00041 -3.03167 D11 -3.13181 0.00000 0.00035 0.00015 0.00050 -3.13131 D12 0.12948 -0.00002 0.00032 0.00014 0.00046 0.12993 D13 -0.01496 0.00001 -0.00032 -0.00028 -0.00060 -0.01556 D14 -3.01743 0.00010 -0.00034 -0.00018 -0.00051 -3.01794 D15 3.00543 0.00003 -0.00030 -0.00027 -0.00056 3.00486 D16 0.00296 0.00013 -0.00032 -0.00016 -0.00048 0.00248 D17 -2.78442 0.00023 0.00026 -0.00020 0.00005 -2.78436 D18 -0.01611 0.00000 0.00039 -0.00005 0.00034 -0.01577 D19 0.48197 0.00020 0.00024 -0.00022 0.00002 0.48198 D20 -3.03291 -0.00002 0.00037 -0.00007 0.00030 -3.03260 D21 0.03137 0.00001 0.00012 0.00018 0.00029 0.03167 D22 -3.12244 0.00003 0.00013 0.00017 0.00030 -3.12214 D23 3.03422 -0.00011 0.00014 0.00007 0.00021 3.03443 D24 -0.11959 -0.00009 0.00015 0.00006 0.00021 -0.11937 D25 -0.43362 0.00002 0.00005 -0.00012 -0.00007 -0.43369 D26 2.90667 -0.00018 0.00018 -0.00010 0.00009 2.90675 D27 2.85019 0.00012 0.00002 -0.00001 0.00002 2.85021 D28 -0.09271 -0.00008 0.00016 0.00002 0.00018 -0.09253 D29 -0.02211 -0.00002 0.00014 0.00005 0.00019 -0.02192 D30 3.12118 0.00001 0.00015 0.00008 0.00023 3.12141 D31 3.13221 -0.00004 0.00013 0.00006 0.00018 3.13239 D32 -0.00769 -0.00002 0.00014 0.00009 0.00022 -0.00747 D33 1.64901 -0.00048 0.00001 0.00015 0.00016 1.64918 D34 -1.67622 -0.00029 -0.00015 0.00012 -0.00003 -1.67624 D35 -1.30639 -0.00013 -0.00026 0.00033 0.00008 -1.30631 D36 0.14149 -0.00022 -0.00008 0.00014 0.00006 0.14156 D37 -2.20022 -0.00002 -0.00026 -0.00032 -0.00057 -2.20079 D38 1.88927 0.00020 0.00008 -0.00032 -0.00024 1.88903 D39 -2.13559 0.00009 -0.00007 -0.00055 -0.00063 -2.13621 D40 -1.67069 -0.00026 0.00001 0.00009 0.00010 -1.67058 D41 1.81036 -0.00005 -0.00005 -0.00002 -0.00008 1.81028 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-1.287812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583656 0.751558 -0.202748 2 6 0 -0.232599 0.783741 -0.110724 3 6 0 0.492625 2.039062 0.071600 4 6 0 -0.292094 3.265332 0.139146 5 6 0 -1.739104 3.166910 0.001794 6 6 0 -2.359744 1.971836 -0.148206 7 1 0 -2.124413 -0.187547 -0.320789 8 1 0 0.360440 -0.128881 -0.150268 9 6 0 0.324203 4.493785 0.163799 10 1 0 -2.305455 4.098236 0.036604 11 1 0 -3.441086 1.893152 -0.232480 12 8 0 1.192240 4.364412 -1.653816 13 16 0 2.098164 3.284485 -2.018901 14 8 0 3.521497 3.299025 -2.113050 15 1 0 1.336844 4.652444 0.517754 16 1 0 -0.224900 5.414131 -0.001114 17 6 0 1.863231 2.062477 0.033293 18 1 0 2.456204 2.859321 0.466093 19 1 0 2.447193 1.164739 -0.116322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354569 0.000000 3 C 2.458429 1.461172 0.000000 4 C 2.846768 2.494849 1.457424 0.000000 5 C 2.428977 2.821651 2.501505 1.456843 0.000000 6 C 1.447193 2.436743 2.861615 2.455785 1.354953 7 H 1.090078 2.136934 3.458416 3.935900 3.391889 8 H 2.134815 1.089099 2.183271 3.468464 3.910684 9 C 4.216461 3.761624 2.462221 1.374600 2.458471 10 H 3.431988 3.912073 3.474288 2.181254 1.090566 11 H 2.180405 3.397058 3.948143 3.455016 2.138711 12 O 4.781623 4.151205 2.978889 2.574090 3.573211 13 S 4.823891 3.915011 2.915310 3.220383 4.338393 14 O 6.016763 4.942591 3.941354 4.429109 5.671327 15 H 4.925988 4.221966 2.782360 2.172754 3.454632 16 H 4.860707 4.631694 3.451264 2.154420 2.709765 17 C 3.695301 2.459352 1.371341 2.470524 3.767968 18 H 4.605484 3.445346 2.164276 2.797299 4.232115 19 H 4.052892 2.706747 2.149440 3.461423 4.641953 6 7 8 9 10 6 C 0.000000 7 H 2.179014 0.000000 8 H 3.436919 2.491387 0.000000 9 C 3.696099 5.305225 4.633464 0.000000 10 H 2.135107 4.304469 5.001044 2.662281 0.000000 11 H 1.087471 2.463886 4.306619 4.593226 2.494887 12 O 4.539590 5.787701 4.810637 2.018404 3.893873 13 S 5.009540 5.724399 4.261753 3.061621 4.927388 14 O 6.341218 6.873477 5.059183 4.102949 6.262039 15 H 4.614534 6.009074 4.925514 1.084388 3.715507 16 H 4.053220 5.923609 5.575828 1.084319 2.462055 17 C 4.227845 4.592307 2.663480 2.880433 4.639210 18 H 4.935417 5.557395 3.701551 2.703383 4.938904 19 H 4.874327 4.771799 2.455432 3.958295 5.587169 11 12 13 14 15 11 H 0.000000 12 O 5.440132 0.000000 13 S 5.984179 1.456100 0.000000 14 O 7.347829 2.602189 1.426518 0.000000 15 H 5.568227 2.195357 2.980863 3.677715 0.000000 16 H 4.774378 2.416945 3.742123 4.792645 1.813404 17 C 5.313669 2.931804 2.400000 2.980887 2.686953 18 H 6.016603 2.890834 2.546400 2.824919 2.114457 19 H 5.934299 3.765196 2.869660 3.113876 3.714703 16 17 18 19 16 H 0.000000 17 C 3.949058 0.000000 18 H 3.732781 1.083463 0.000000 19 H 5.021024 1.081356 1.791897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740241 -1.102903 -0.468580 2 6 0 -1.598635 -1.550227 0.107178 3 6 0 -0.599414 -0.628601 0.643073 4 6 0 -0.869249 0.798750 0.524994 5 6 0 -2.100197 1.216079 -0.133028 6 6 0 -2.999982 0.315065 -0.596123 7 1 0 -3.492946 -1.792000 -0.851789 8 1 0 -1.393966 -2.615134 0.208278 9 6 0 0.084445 1.725556 0.872880 10 1 0 -2.273566 2.288639 -0.227331 11 1 0 -3.928396 0.623153 -1.071226 12 8 0 1.452696 1.195189 -0.512960 13 16 0 1.987389 -0.155314 -0.615292 14 8 0 3.253265 -0.655119 -0.187851 15 1 0 0.882983 1.531380 1.580361 16 1 0 -0.004756 2.770753 0.598370 17 6 0 0.603698 -1.098237 1.104095 18 1 0 1.236083 -0.543155 1.786639 19 1 0 0.846102 -2.152068 1.100921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094096 0.6904481 0.5924041 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3707602355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000135 0.000002 0.000055 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354929168594E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 0.9999 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 0.000023450 -0.000020276 -0.000001942 2 6 -0.000014857 -0.000013498 -0.000003749 3 6 0.000011608 0.000010911 -0.000003156 4 6 0.000006610 0.000002023 0.000008765 5 6 -0.000007690 -0.000020553 -0.000000778 6 6 -0.000013485 0.000027527 0.000002908 7 1 -0.000005619 0.000007205 0.000002209 8 1 0.000006539 0.000007799 0.000000912 9 6 -0.000109386 0.000015433 0.000132085 10 1 0.000007825 0.000006745 0.000001363 11 1 0.000004870 -0.000007630 -0.000002398 12 8 0.000049858 0.000010285 -0.000230345 13 16 -0.000252075 -0.001753911 0.002927131 14 8 -0.000053851 0.000002886 0.000000082 15 1 0.000039730 0.000002077 0.000081930 16 1 0.000003864 -0.000010966 0.000005727 17 6 0.000317814 0.001769359 -0.002874772 18 1 -0.000020190 -0.000023868 -0.000048389 19 1 0.000004987 -0.000011551 0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927131 RMS 0.000639456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484067 RMS 0.000301266 Search for a local minimum. Step number 17 out of a maximum of 103 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 7 8 9 10 11 12 13 14 15 16 17 DE= -1.73D-07 DEPred=-1.29D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 2.64D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00704 0.01024 0.01629 0.01900 0.01979 Eigenvalues --- 0.02031 0.02093 0.02105 0.02149 0.02167 Eigenvalues --- 0.02256 0.02298 0.02536 0.02950 0.03940 Eigenvalues --- 0.05043 0.05699 0.08574 0.12703 0.14904 Eigenvalues --- 0.15741 0.15998 0.16004 0.16013 0.16097 Eigenvalues --- 0.16843 0.17759 0.21995 0.22620 0.22821 Eigenvalues --- 0.24503 0.33291 0.33664 0.33683 0.33691 Eigenvalues --- 0.34131 0.37128 0.37238 0.37373 0.40030 Eigenvalues --- 0.40485 0.42170 0.43774 0.48552 0.57927 Eigenvalues --- 0.62309 0.67327 0.85298 0.964911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.00785585D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77787 -0.79848 -0.06151 0.13040 -0.04828 Iteration 1 RMS(Cart)= 0.00034436 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55977 0.00000 -0.00006 0.00004 -0.00002 2.55974 R2 2.73480 0.00002 0.00001 0.00005 0.00006 2.73486 R3 2.05995 0.00000 -0.00003 0.00001 -0.00002 2.05993 R4 2.76121 0.00001 0.00004 0.00000 0.00003 2.76125 R5 2.05810 0.00000 -0.00002 0.00000 -0.00001 2.05809 R6 2.75413 -0.00010 -0.00001 -0.00003 -0.00004 2.75409 R7 2.59146 0.00004 0.00001 -0.00003 -0.00002 2.59144 R8 2.75303 -0.00001 0.00001 0.00000 0.00001 2.75304 R9 2.59762 -0.00015 0.00003 -0.00003 0.00000 2.59762 R10 2.56049 -0.00001 -0.00006 0.00005 -0.00001 2.56048 R11 2.06087 0.00000 -0.00001 0.00002 0.00000 2.06087 R12 2.05502 0.00000 -0.00003 0.00001 -0.00002 2.05500 R13 3.81423 -0.00005 0.00000 0.00000 0.00000 3.81423 R14 2.04920 0.00001 0.00011 0.00004 0.00014 2.04934 R15 2.04907 -0.00001 -0.00006 -0.00001 -0.00007 2.04900 R16 2.75163 0.00007 -0.00009 0.00004 -0.00005 2.75158 R17 4.14862 0.00020 0.00045 0.00065 0.00109 4.14972 R18 2.69573 -0.00005 0.00003 -0.00002 0.00001 2.69574 R19 4.53534 -0.00248 0.00000 0.00000 0.00000 4.53534 R20 4.81200 -0.00075 -0.00078 -0.00018 -0.00095 4.81105 R21 2.04745 -0.00001 -0.00015 -0.00003 -0.00019 2.04726 R22 2.04347 0.00001 0.00002 0.00002 0.00004 2.04350 A1 2.10864 0.00000 0.00000 -0.00001 -0.00001 2.10863 A2 2.12071 0.00001 0.00001 0.00004 0.00005 2.12076 A3 2.05384 -0.00001 -0.00001 -0.00004 -0.00005 2.05379 A4 2.12226 0.00000 0.00000 -0.00001 -0.00001 2.12224 A5 2.11851 0.00001 0.00003 0.00005 0.00008 2.11859 A6 2.04224 -0.00001 -0.00003 -0.00004 -0.00007 2.04217 A7 2.05037 -0.00003 0.00000 0.00003 0.00003 2.05040 A8 2.10278 0.00000 -0.00001 -0.00001 -0.00001 2.10277 A9 2.12359 0.00004 0.00000 -0.00001 -0.00001 2.12358 A10 2.06415 0.00007 -0.00003 0.00001 -0.00002 2.06413 A11 2.10757 -0.00017 -0.00006 0.00000 -0.00006 2.10751 A12 2.10295 0.00009 0.00007 0.00000 0.00007 2.10302 A13 2.12349 -0.00003 0.00002 0.00000 0.00002 2.12351 A14 2.04329 0.00000 -0.00006 -0.00004 -0.00010 2.04319 A15 2.11633 0.00002 0.00004 0.00004 0.00008 2.11641 A16 2.09699 -0.00002 0.00000 -0.00001 -0.00001 2.09698 A17 2.05931 0.00000 -0.00001 -0.00004 -0.00004 2.05927 A18 2.12688 0.00002 0.00000 0.00005 0.00005 2.12693 A19 2.15951 0.00006 -0.00022 -0.00004 -0.00025 2.15926 A20 2.12794 0.00001 -0.00003 0.00001 -0.00002 2.12792 A21 1.98052 -0.00004 0.00024 -0.00003 0.00021 1.98073 A22 1.88004 -0.00012 -0.00027 -0.00015 -0.00043 1.87961 A23 2.25204 -0.00009 -0.00018 -0.00005 -0.00024 2.25180 A24 1.53742 0.00007 0.00014 0.00008 0.00023 1.53765 A25 1.49654 -0.00013 0.00005 -0.00022 -0.00017 1.49638 A26 1.15537 -0.00011 -0.00020 -0.00028 -0.00047 1.15490 A27 2.15125 0.00007 -0.00003 0.00005 0.00002 2.15127 A28 2.12872 -0.00008 -0.00009 -0.00002 -0.00011 2.12862 A29 1.95012 -0.00006 0.00015 -0.00002 0.00013 1.95025 A30 1.21964 -0.00088 0.00035 0.00008 0.00043 1.22007 D1 0.02044 0.00001 0.00005 -0.00004 0.00001 0.02045 D2 3.14115 -0.00001 0.00006 -0.00005 0.00001 3.14116 D3 -3.12212 0.00001 0.00004 0.00002 0.00007 -3.12205 D4 -0.00141 -0.00001 0.00005 0.00002 0.00007 -0.00134 D5 -0.00458 0.00001 -0.00020 -0.00001 -0.00021 -0.00478 D6 3.13535 -0.00001 -0.00024 0.00000 -0.00024 3.13511 D7 3.13795 0.00001 -0.00019 -0.00007 -0.00026 3.13769 D8 -0.00532 -0.00001 -0.00023 -0.00006 -0.00029 -0.00561 D9 -0.00973 -0.00002 0.00019 0.00007 0.00026 -0.00946 D10 -3.03167 -0.00005 0.00020 0.00002 0.00022 -3.03145 D11 -3.13131 0.00000 0.00019 0.00007 0.00026 -3.13105 D12 0.12993 -0.00003 0.00019 0.00002 0.00021 0.13015 D13 -0.01556 0.00001 -0.00030 -0.00004 -0.00034 -0.01591 D14 -3.01794 0.00011 -0.00018 -0.00014 -0.00032 -3.01826 D15 3.00486 0.00004 -0.00030 0.00001 -0.00030 3.00456 D16 0.00248 0.00013 -0.00019 -0.00009 -0.00027 0.00221 D17 -2.78436 0.00022 -0.00010 -0.00007 -0.00018 -2.78454 D18 -0.01577 -0.00001 0.00005 -0.00004 0.00001 -0.01576 D19 0.48198 0.00020 -0.00010 -0.00012 -0.00022 0.48176 D20 -3.03260 -0.00003 0.00005 -0.00009 -0.00004 -3.03264 D21 0.03167 0.00001 0.00017 0.00000 0.00016 0.03183 D22 -3.12214 0.00003 0.00017 0.00001 0.00018 -3.12196 D23 3.03443 -0.00011 0.00004 0.00009 0.00013 3.03456 D24 -0.11937 -0.00009 0.00004 0.00010 0.00014 -0.11923 D25 -0.43369 0.00003 -0.00016 -0.00010 -0.00026 -0.43395 D26 2.90675 -0.00018 -0.00012 0.00024 0.00012 2.90687 D27 2.85021 0.00013 -0.00003 -0.00020 -0.00023 2.84998 D28 -0.09253 -0.00008 0.00001 0.00014 0.00016 -0.09238 D29 -0.02192 -0.00002 0.00008 0.00003 0.00011 -0.02181 D30 3.12141 0.00000 0.00013 0.00002 0.00015 3.12156 D31 3.13239 -0.00004 0.00008 0.00002 0.00010 3.13249 D32 -0.00747 -0.00002 0.00013 0.00001 0.00014 -0.00733 D33 1.64918 -0.00049 0.00025 0.00005 0.00030 1.64948 D34 -1.67624 -0.00029 0.00019 -0.00027 -0.00008 -1.67632 D35 -1.30631 -0.00012 -0.00020 0.00026 0.00006 -1.30625 D36 0.14156 -0.00022 0.00001 0.00005 0.00006 0.14162 D37 -2.20079 0.00000 -0.00026 -0.00018 -0.00045 -2.20124 D38 1.88903 0.00019 -0.00011 -0.00013 -0.00024 1.88879 D39 -2.13621 0.00010 -0.00032 -0.00017 -0.00049 -2.13670 D40 -1.67058 -0.00027 0.00007 0.00012 0.00018 -1.67040 D41 1.81028 -0.00006 -0.00003 0.00009 0.00006 1.81034 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001538 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-6.074992D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4472 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4612 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0891 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4574 -DE/DX = -0.0001 ! ! R7 R(3,17) 1.3713 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4568 -DE/DX = 0.0 ! ! R9 R(4,9) 1.3746 -DE/DX = -0.0002 ! ! R10 R(5,6) 1.355 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0875 -DE/DX = 0.0 ! ! R13 R(9,12) 2.0184 -DE/DX = 0.0 ! ! R14 R(9,15) 1.0844 -DE/DX = 0.0 ! ! R15 R(9,16) 1.0843 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4561 -DE/DX = 0.0001 ! ! R17 R(12,15) 2.1954 -DE/DX = 0.0002 ! ! R18 R(13,14) 1.4265 -DE/DX = -0.0001 ! ! R19 R(13,17) 2.4 -DE/DX = -0.0025 ! ! R20 R(13,18) 2.5464 -DE/DX = -0.0008 ! ! R21 R(17,18) 1.0835 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8162 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.5075 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.6762 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.5964 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3815 -DE/DX = 0.0 ! ! A6 A(3,2,8) 117.0119 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.4777 -DE/DX = 0.0 ! ! A8 A(2,3,17) 120.4807 -DE/DX = 0.0 ! ! A9 A(4,3,17) 121.6728 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.2671 -DE/DX = 0.0001 ! ! A11 A(3,4,9) 120.7549 -DE/DX = -0.0002 ! ! A12 A(5,4,9) 120.4899 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 121.6672 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.072 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.2569 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1484 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.99 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.8615 -DE/DX = 0.0 ! ! A19 A(4,9,15) 123.7309 -DE/DX = 0.0001 ! ! A20 A(4,9,16) 121.922 -DE/DX = 0.0 ! ! A21 A(15,9,16) 113.4753 -DE/DX = 0.0 ! ! A22 A(13,12,15) 107.7183 -DE/DX = -0.0001 ! ! A23 A(12,13,14) 129.0322 -DE/DX = -0.0001 ! ! A24 A(12,13,18) 88.0877 -DE/DX = 0.0001 ! ! A25 A(14,13,18) 85.7457 -DE/DX = -0.0001 ! ! A26 A(9,15,12) 66.1979 -DE/DX = -0.0001 ! ! A27 A(3,17,18) 123.2573 -DE/DX = 0.0001 ! ! A28 A(3,17,19) 121.9668 -DE/DX = -0.0001 ! ! A29 A(18,17,19) 111.7336 -DE/DX = -0.0001 ! ! A30 A(13,18,17) 69.8803 -DE/DX = -0.0009 ! ! D1 D(6,1,2,3) 1.1711 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9746 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -178.8843 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0808 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2621 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.6422 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.7912 -DE/DX = 0.0 ! ! D8 D(7,1,6,11) -0.3045 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5573 -DE/DX = 0.0 ! ! D10 D(1,2,3,17) -173.7018 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.4108 -DE/DX = 0.0 ! ! D12 D(8,2,3,17) 7.4447 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8916 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) -172.9154 -DE/DX = 0.0001 ! ! D15 D(17,3,4,5) 172.166 -DE/DX = 0.0 ! ! D16 D(17,3,4,9) 0.1422 -DE/DX = 0.0001 ! ! D17 D(2,3,17,18) -159.5323 -DE/DX = 0.0002 ! ! D18 D(2,3,17,19) -0.9033 -DE/DX = 0.0 ! ! D19 D(4,3,17,18) 27.6157 -DE/DX = 0.0002 ! ! D20 D(4,3,17,19) -173.7554 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.8143 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -178.8853 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) 173.86 -DE/DX = -0.0001 ! ! D24 D(9,4,5,10) -6.8396 -DE/DX = -0.0001 ! ! D25 D(3,4,9,15) -24.8486 -DE/DX = 0.0 ! ! D26 D(3,4,9,16) 166.5446 -DE/DX = -0.0002 ! ! D27 D(5,4,9,15) 163.305 -DE/DX = 0.0001 ! ! D28 D(5,4,9,16) -5.3018 -DE/DX = -0.0001 ! ! D29 D(4,5,6,1) -1.256 -DE/DX = 0.0 ! ! D30 D(4,5,6,11) 178.8435 -DE/DX = 0.0 ! ! D31 D(10,5,6,1) 179.4728 -DE/DX = 0.0 ! ! D32 D(10,5,6,11) -0.4277 -DE/DX = 0.0 ! ! D33 D(4,9,15,12) 94.4909 -DE/DX = -0.0005 ! ! D34 D(16,9,15,12) -96.0418 -DE/DX = -0.0003 ! ! D35 D(15,12,13,14) -74.846 -DE/DX = -0.0001 ! ! D36 D(15,12,13,18) 8.1106 -DE/DX = -0.0002 ! ! D37 D(13,12,15,9) -126.0962 -DE/DX = 0.0 ! ! D38 D(12,13,18,17) 108.2335 -DE/DX = 0.0002 ! ! D39 D(14,13,18,17) -122.396 -DE/DX = 0.0001 ! ! D40 D(3,17,18,13) -95.7173 -DE/DX = -0.0003 ! ! D41 D(19,17,18,13) 103.7217 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.583656 0.751558 -0.202748 2 6 0 -0.232599 0.783741 -0.110724 3 6 0 0.492625 2.039062 0.071600 4 6 0 -0.292094 3.265332 0.139146 5 6 0 -1.739104 3.166910 0.001794 6 6 0 -2.359744 1.971836 -0.148206 7 1 0 -2.124413 -0.187547 -0.320789 8 1 0 0.360440 -0.128881 -0.150268 9 6 0 0.324203 4.493785 0.163799 10 1 0 -2.305455 4.098236 0.036604 11 1 0 -3.441086 1.893152 -0.232480 12 8 0 1.192240 4.364412 -1.653816 13 16 0 2.098164 3.284485 -2.018901 14 8 0 3.521497 3.299025 -2.113050 15 1 0 1.336844 4.652444 0.517754 16 1 0 -0.224900 5.414131 -0.001114 17 6 0 1.863231 2.062477 0.033293 18 1 0 2.456204 2.859321 0.466093 19 1 0 2.447193 1.164739 -0.116322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354569 0.000000 3 C 2.458429 1.461172 0.000000 4 C 2.846768 2.494849 1.457424 0.000000 5 C 2.428977 2.821651 2.501505 1.456843 0.000000 6 C 1.447193 2.436743 2.861615 2.455785 1.354953 7 H 1.090078 2.136934 3.458416 3.935900 3.391889 8 H 2.134815 1.089099 2.183271 3.468464 3.910684 9 C 4.216461 3.761624 2.462221 1.374600 2.458471 10 H 3.431988 3.912073 3.474288 2.181254 1.090566 11 H 2.180405 3.397058 3.948143 3.455016 2.138711 12 O 4.781623 4.151205 2.978889 2.574090 3.573211 13 S 4.823891 3.915011 2.915310 3.220383 4.338393 14 O 6.016763 4.942591 3.941354 4.429109 5.671327 15 H 4.925988 4.221966 2.782360 2.172754 3.454632 16 H 4.860707 4.631694 3.451264 2.154420 2.709765 17 C 3.695301 2.459352 1.371341 2.470524 3.767968 18 H 4.605484 3.445346 2.164276 2.797299 4.232115 19 H 4.052892 2.706747 2.149440 3.461423 4.641953 6 7 8 9 10 6 C 0.000000 7 H 2.179014 0.000000 8 H 3.436919 2.491387 0.000000 9 C 3.696099 5.305225 4.633464 0.000000 10 H 2.135107 4.304469 5.001044 2.662281 0.000000 11 H 1.087471 2.463886 4.306619 4.593226 2.494887 12 O 4.539590 5.787701 4.810637 2.018404 3.893873 13 S 5.009540 5.724399 4.261753 3.061621 4.927388 14 O 6.341218 6.873477 5.059183 4.102949 6.262039 15 H 4.614534 6.009074 4.925514 1.084388 3.715507 16 H 4.053220 5.923609 5.575828 1.084319 2.462055 17 C 4.227845 4.592307 2.663480 2.880433 4.639210 18 H 4.935417 5.557395 3.701551 2.703383 4.938904 19 H 4.874327 4.771799 2.455432 3.958295 5.587169 11 12 13 14 15 11 H 0.000000 12 O 5.440132 0.000000 13 S 5.984179 1.456100 0.000000 14 O 7.347829 2.602189 1.426518 0.000000 15 H 5.568227 2.195357 2.980863 3.677715 0.000000 16 H 4.774378 2.416945 3.742123 4.792645 1.813404 17 C 5.313669 2.931804 2.400000 2.980887 2.686953 18 H 6.016603 2.890834 2.546400 2.824919 2.114457 19 H 5.934299 3.765196 2.869660 3.113876 3.714703 16 17 18 19 16 H 0.000000 17 C 3.949058 0.000000 18 H 3.732781 1.083463 0.000000 19 H 5.021024 1.081356 1.791897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740241 -1.102903 -0.468580 2 6 0 -1.598635 -1.550227 0.107178 3 6 0 -0.599414 -0.628601 0.643073 4 6 0 -0.869249 0.798750 0.524994 5 6 0 -2.100197 1.216079 -0.133028 6 6 0 -2.999982 0.315065 -0.596123 7 1 0 -3.492946 -1.792000 -0.851789 8 1 0 -1.393966 -2.615134 0.208278 9 6 0 0.084445 1.725556 0.872880 10 1 0 -2.273566 2.288639 -0.227331 11 1 0 -3.928396 0.623153 -1.071226 12 8 0 1.452696 1.195189 -0.512960 13 16 0 1.987389 -0.155314 -0.615292 14 8 0 3.253265 -0.655119 -0.187851 15 1 0 0.882983 1.531380 1.580361 16 1 0 -0.004756 2.770753 0.598370 17 6 0 0.603698 -1.098237 1.104095 18 1 0 1.236083 -0.543155 1.786639 19 1 0 0.846102 -2.152068 1.100921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094096 0.6904481 0.5924041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 Alpha occ. eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 Alpha occ. eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 Alpha occ. eigenvalues -- -0.54128 -0.52963 -0.51850 -0.51235 -0.49640 Alpha occ. eigenvalues -- -0.48106 -0.45675 -0.44695 -0.43496 -0.42960 Alpha occ. eigenvalues -- -0.39959 -0.37821 -0.34490 -0.31096 Alpha virt. eigenvalues -- -0.03550 -0.01678 0.02080 0.03136 0.04141 Alpha virt. eigenvalues -- 0.08936 0.10030 0.14069 0.14209 0.15866 Alpha virt. eigenvalues -- 0.16759 0.18114 0.18684 0.19129 0.20472 Alpha virt. eigenvalues -- 0.20643 0.21019 0.21164 0.21416 0.22142 Alpha virt. eigenvalues -- 0.22309 0.22453 0.23675 0.27603 0.28559 Alpha virt. eigenvalues -- 0.29112 0.29708 0.32789 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 1 1 C 1S 0.00670 0.27124 -0.19595 0.37665 -0.14307 2 1PX 0.00462 0.07917 -0.04679 0.01820 -0.09319 3 1PY 0.00185 0.05821 -0.03882 0.06087 0.10468 4 1PZ 0.00200 0.03994 -0.02431 0.00965 -0.04637 5 2 C 1S 0.01758 0.29490 -0.18458 0.15694 -0.36725 6 1PX 0.00925 -0.00462 0.02407 -0.16014 -0.04921 7 1PY 0.00754 0.10689 -0.05872 0.01970 -0.01239 8 1PZ 0.00306 -0.00269 0.01018 -0.07956 -0.02404 9 3 C 1S 0.06080 0.37235 -0.14965 -0.26611 -0.32601 10 1PX 0.02727 -0.03590 0.05347 -0.15145 -0.04158 11 1PY 0.00743 0.04664 -0.00054 -0.07059 0.18977 12 1PZ -0.00136 -0.03213 0.02126 -0.06532 -0.00525 13 4 C 1S 0.04306 0.37532 -0.13559 -0.29879 0.26952 14 1PX 0.02013 -0.00867 0.05593 -0.17265 -0.04841 15 1PY -0.01089 -0.05462 0.03380 -0.02671 0.20841 16 1PZ 0.00166 -0.02315 0.01847 -0.07410 -0.03536 17 5 C 1S 0.01049 0.29703 -0.17830 0.12229 0.39293 18 1PX 0.00648 0.03371 0.00517 -0.14264 0.02243 19 1PY -0.00439 -0.09671 0.06354 -0.08690 0.00387 20 1PZ 0.00227 0.01607 0.00022 -0.07157 0.01169 21 6 C 1S 0.00562 0.26617 -0.19085 0.35438 0.19950 22 1PX 0.00407 0.09452 -0.05674 0.03597 0.05516 23 1PY -0.00081 -0.02085 0.01792 -0.06269 0.13018 24 1PZ 0.00173 0.04792 -0.02958 0.01856 0.02876 25 7 H 1S 0.00115 0.07790 -0.06037 0.14535 -0.05848 26 8 H 1S 0.00668 0.08982 -0.05677 0.04207 -0.16930 27 9 C 1S 0.03739 0.20462 -0.01548 -0.35921 0.29359 28 1PX 0.00843 -0.05287 0.04554 0.05192 -0.08787 29 1PY -0.02363 -0.07840 0.00736 0.08649 -0.01106 30 1PZ -0.00494 -0.03031 -0.00546 0.00496 -0.03637 31 10 H 1S 0.00294 0.09273 -0.05393 0.02554 0.18125 32 11 H 1S 0.00086 0.07536 -0.05794 0.13468 0.08050 33 12 O 1S 0.39772 0.24362 0.57581 0.14331 0.03189 34 1PX 0.10536 -0.01415 0.05164 0.06884 -0.02124 35 1PY -0.21078 -0.06660 -0.16933 -0.05099 0.01713 36 1PZ 0.00888 0.01493 -0.01437 -0.05256 0.01889 37 13 S 1S 0.62299 -0.02238 0.04866 0.03680 -0.00937 38 1PX 0.15792 -0.18196 -0.26795 0.00536 0.03708 39 1PY 0.11568 0.13167 0.30946 0.08791 0.01625 40 1PZ 0.12331 -0.01055 -0.04458 -0.04301 -0.01256 41 1D 0 -0.05545 0.00171 -0.01121 -0.01090 -0.00266 42 1D+1 0.02831 -0.01874 -0.02597 0.00240 0.00433 43 1D-1 -0.00809 0.00938 0.01646 0.00105 0.00203 44 1D+2 0.00659 -0.03152 -0.06806 -0.01759 0.00363 45 1D-2 -0.07672 0.00452 -0.00873 -0.01023 -0.00578 46 14 O 1S 0.48629 -0.28717 -0.46329 -0.03739 0.04901 47 1PX -0.23776 0.08423 0.12510 0.01038 -0.00352 48 1PY 0.12081 -0.02778 -0.02336 0.01158 0.00926 49 1PZ -0.06692 0.03631 0.04699 -0.00858 -0.00824 50 15 H 1S 0.02970 0.08120 0.00926 -0.15818 0.08921 51 16 H 1S 0.00856 0.06885 -0.00549 -0.12704 0.13996 52 17 C 1S 0.08314 0.17255 -0.04967 -0.29380 -0.31222 53 1PX 0.01446 -0.08828 0.03064 0.06994 0.10578 54 1PY 0.02648 0.04788 0.00223 -0.06638 0.00999 55 1PZ -0.02426 -0.03461 0.00922 0.01782 0.04134 56 18 H 1S 0.05110 0.06323 -0.01271 -0.13453 -0.09687 57 19 H 1S 0.03001 0.05240 -0.02414 -0.09808 -0.13960 6 7 8 9 10 O O O O O Eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 1 1 C 1S 0.31417 0.25804 0.11315 0.13001 -0.20246 2 1PX 0.07931 -0.18211 -0.14370 0.00330 0.05574 3 1PY -0.16105 0.09670 0.16832 -0.11793 0.13207 4 1PZ 0.03975 -0.09425 -0.07101 -0.00111 0.02788 5 2 C 1S 0.26666 -0.21114 -0.29838 -0.02446 0.13289 6 1PX -0.18074 -0.11343 -0.02956 -0.15074 0.20460 7 1PY -0.02991 -0.04787 0.19782 -0.05448 0.03357 8 1PZ -0.08991 -0.06282 -0.01065 -0.08410 0.10192 9 3 C 1S -0.15840 -0.15985 0.18967 -0.16493 0.14028 10 1PX -0.14443 0.23925 -0.01407 0.05201 -0.11227 11 1PY 0.04309 -0.04164 0.32257 0.06825 -0.11394 12 1PZ -0.06002 0.10763 0.00467 0.00231 -0.07535 13 4 C 1S 0.09492 -0.20886 0.23426 0.11568 -0.16770 14 1PX 0.14891 0.18242 0.09633 -0.07680 0.12745 15 1PY 0.13283 0.10251 -0.27811 0.10336 -0.06843 16 1PZ 0.06490 0.08409 0.05870 -0.02900 0.07221 17 5 C 1S -0.29841 -0.16730 -0.28017 0.08498 -0.11162 18 1PX 0.13882 -0.16325 0.07036 0.13555 -0.20757 19 1PY 0.04504 -0.01988 -0.18667 0.06394 -0.06145 20 1PZ 0.06868 -0.08873 0.03951 0.07373 -0.10835 21 6 C 1S -0.24502 0.31665 0.09117 -0.15540 0.19956 22 1PX -0.04130 -0.12902 -0.06590 0.04947 -0.07565 23 1PY -0.20924 -0.12783 -0.22981 -0.05203 0.11476 24 1PZ -0.02254 -0.06835 -0.03301 0.02571 -0.03958 25 7 H 1S 0.15896 0.17296 0.06213 0.10233 -0.17406 26 8 H 1S 0.11162 -0.08119 -0.25474 -0.00082 0.06948 27 9 C 1S 0.38154 0.25569 -0.15305 -0.08169 0.21833 28 1PX -0.01210 0.10246 -0.04302 -0.13832 0.12418 29 1PY 0.00456 0.03913 -0.18504 -0.04564 0.09383 30 1PZ 0.00050 0.05570 0.00190 -0.00529 0.10700 31 10 H 1S -0.12368 -0.06503 -0.24700 0.05955 -0.06231 32 11 H 1S -0.11756 0.20212 0.04530 -0.11117 0.16111 33 12 O 1S 0.05042 -0.03838 -0.06440 -0.42970 -0.27101 34 1PX -0.03923 -0.04952 0.01624 0.09562 0.04933 35 1PY 0.04082 0.02299 -0.05427 -0.25823 -0.14052 36 1PZ 0.04092 0.07164 -0.02646 -0.05238 0.02076 37 13 S 1S -0.03987 0.00793 0.03473 0.43459 0.28677 38 1PX 0.04104 -0.04127 -0.00214 -0.07398 -0.00258 39 1PY 0.01385 -0.04821 0.01470 -0.03213 -0.00205 40 1PZ -0.01259 0.06416 -0.02100 -0.00700 -0.03889 41 1D 0 -0.00224 0.01095 -0.00312 0.00766 0.00035 42 1D+1 0.00436 -0.00641 0.00027 -0.00634 -0.00159 43 1D-1 0.00400 0.00192 0.00016 -0.00298 0.00653 44 1D+2 0.00640 0.00539 0.00067 -0.00917 0.00310 45 1D-2 -0.00527 0.00880 -0.00374 0.00751 0.00238 46 14 O 1S 0.06779 -0.03697 -0.01771 -0.42968 -0.26841 47 1PX 0.00684 -0.01444 -0.00563 -0.19919 -0.14270 48 1PY 0.00720 -0.01294 0.00987 0.05909 0.06710 49 1PZ -0.00766 0.02440 -0.01319 -0.05099 -0.07063 50 15 H 1S 0.16478 0.18687 -0.07715 -0.09181 0.18231 51 16 H 1S 0.17660 0.12559 -0.17677 -0.06071 0.13563 52 17 C 1S -0.32292 0.33417 -0.16581 0.09844 -0.24646 53 1PX 0.04119 0.08863 -0.06676 0.15535 -0.12777 54 1PY -0.00169 0.00742 0.15683 -0.00119 0.03264 55 1PZ 0.01267 0.05265 -0.02925 0.01590 -0.11318 56 18 H 1S -0.12644 0.21285 -0.07215 0.10386 -0.18372 57 19 H 1S -0.14224 0.16140 -0.17524 0.06938 -0.15393 11 12 13 14 15 O O O O O Eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 1 1 C 1S -0.03071 -0.03075 -0.18241 -0.00325 -0.02870 2 1PX 0.27636 0.11822 0.11720 0.01387 -0.11223 3 1PY 0.17928 -0.27863 0.12875 -0.00048 -0.09782 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36 1PZ 1.62208 37 13 S 1S 0.00000 1.88342 38 1PX 0.00000 0.00000 0.80192 39 1PY 0.00000 0.00000 0.00000 0.82687 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.82276 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 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1.06390 25 7 H 1S 0.85941 26 8 H 1S 0.84006 27 9 C 1S 1.13759 28 1PX 0.95578 29 1PY 1.06851 30 1PZ 0.91330 31 10 H 1S 0.85798 32 11 H 1S 0.84605 33 12 O 1S 1.88458 34 1PX 1.61539 35 1PY 1.50687 36 1PZ 1.62208 37 13 S 1S 1.88342 38 1PX 0.80192 39 1PY 0.82687 40 1PZ 0.82276 41 1D 0 0.07426 42 1D+1 0.05203 43 1D-1 0.04592 44 1D+2 0.09555 45 1D-2 0.20612 46 14 O 1S 1.87453 47 1PX 1.49479 48 1PY 1.61945 49 1PZ 1.63598 50 15 H 1S 0.85485 51 16 H 1S 0.85300 52 17 C 1S 1.12768 53 1PX 1.08532 54 1PY 1.17129 55 1PZ 1.16024 56 18 H 1S 0.82389 57 19 H 1S 0.82477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156204 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224406 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840063 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.075178 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628915 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808852 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.544521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823893 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824772 Mulliken charges: 1 1 C -0.056106 2 C -0.259549 3 C 0.204797 4 C -0.156204 5 C -0.066299 6 C -0.224406 7 H 0.140586 8 H 0.159937 9 C -0.075178 10 H 0.142017 11 H 0.153951 12 O -0.628915 13 S 1.191148 14 O -0.624746 15 H 0.145154 16 H 0.147000 17 C -0.544521 18 H 0.176107 19 H 0.175228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084480 2 C -0.099613 3 C 0.204797 4 C -0.156204 5 C 0.075718 6 C -0.070455 9 C 0.216976 12 O -0.628915 13 S 1.191148 14 O -0.624746 17 C -0.193186 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5058 Y= 0.6924 Z= -0.5179 Tot= 2.6508 N-N= 3.373707602355D+02 E-N=-6.032619740389D+02 KE=-3.431193509784D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170636 -0.901570 2 O -1.101013 -1.063533 3 O -1.083083 -0.911005 4 O -1.016804 -1.014291 5 O -0.990494 -1.003261 6 O -0.904119 -0.908565 7 O -0.847458 -0.860307 8 O -0.774665 -0.776654 9 O -0.749837 -0.651602 10 O -0.716964 -0.689004 11 O -0.635515 -0.620752 12 O -0.612289 -0.578434 13 O -0.592094 -0.608918 14 O -0.564648 -0.451312 15 O -0.546596 -0.407173 16 O -0.541277 -0.435196 17 O -0.529630 -0.525411 18 O -0.518502 -0.432070 19 O -0.512350 -0.529095 20 O -0.496399 -0.472681 21 O -0.481056 -0.444643 22 O -0.456751 -0.438144 23 O -0.446951 -0.338535 24 O -0.434957 -0.428556 25 O -0.429596 -0.288907 26 O -0.399589 -0.385012 27 O -0.378213 -0.365511 28 O -0.344904 -0.286407 29 O -0.310963 -0.339421 30 V -0.035499 -0.290531 31 V -0.016777 -0.168792 32 V 0.020799 -0.144589 33 V 0.031357 -0.252924 34 V 0.041406 -0.205845 35 V 0.089358 -0.183684 36 V 0.100297 -0.091652 37 V 0.140693 -0.213937 38 V 0.142087 -0.210329 39 V 0.158659 -0.224506 40 V 0.167592 -0.197447 41 V 0.181143 -0.220723 42 V 0.186838 -0.205779 43 V 0.191293 -0.215283 44 V 0.204723 -0.218217 45 V 0.206429 -0.237935 46 V 0.210187 -0.255718 47 V 0.211645 -0.243690 48 V 0.214157 -0.238555 49 V 0.221419 -0.221309 50 V 0.223092 -0.212140 51 V 0.224528 -0.223729 52 V 0.236748 -0.256346 53 V 0.276032 -0.062753 54 V 0.285585 -0.119605 55 V 0.291116 -0.096498 56 V 0.297084 -0.102185 57 V 0.327894 -0.035778 Total kinetic energy from orbitals=-3.431193509784D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C8H8O2S1|MMN115|16-Nov-20 17|0||# opt=modredundant freq pm6 geom=connectivity integral=grid=ultr afine pop=full gfprint||exercise3_dielsalder_exo_TS_opt_minimum_pm6_tr ial2||0,1|C,-1.5836559507,0.7515575798,-0.2027481469|C,-0.2325993626,0 .7837411054,-0.1107244312|C,0.4926245899,2.0390620388,0.0715999854|C,- 0.2920942046,3.2653322436,0.1391461179|C,-1.7391042901,3.1669104663,0. 0017936786|C,-2.3597440126,1.9718358879,-0.148205671|H,-2.1244125777,- 0.187547336,-0.3207893389|H,0.360439667,-0.1288807663,-0.150267723|C,0 .324202957,4.4937847049,0.1637994701|H,-2.3054554017,4.0982364972,0.03 6603727|H,-3.4410857188,1.8931517212,-0.2324799516|O,1.1922402741,4.36 44122071,-1.6538164078|S,2.098163713,3.284484795,-2.0189013629|O,3.521 4974476,3.2990245115,-2.113050204|H,1.336843529,4.6524442261,0.5177541 344|H,-0.224899676,5.4141313899,-0.0011141501|C,1.8632307244,2.0624770 699,0.0332930985|H,2.4562036889,2.8593208966,0.4660930513|H,2.44719300 37,1.1647391911,-0.1163221356||Version=EM64W-G09RevD.01|State=1-A|HF=- 0.0035493|RMSD=3.776e-009|RMSF=6.395e-004|Dipole=-1.0201793,-0.1094998 ,0.1868454|PG=C01 [X(C8H8O2S1)]||@ PICNIC: A SNACK IN THE GRASS. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:56:57 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" -------------------------------------------------- exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2 -------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5836559507,0.7515575798,-0.2027481469 C,0,-0.2325993626,0.7837411054,-0.1107244312 C,0,0.4926245899,2.0390620388,0.0715999854 C,0,-0.2920942046,3.2653322436,0.1391461179 C,0,-1.7391042901,3.1669104663,0.0017936786 C,0,-2.3597440126,1.9718358879,-0.148205671 H,0,-2.1244125777,-0.187547336,-0.3207893389 H,0,0.360439667,-0.1288807663,-0.150267723 C,0,0.324202957,4.4937847049,0.1637994701 H,0,-2.3054554017,4.0982364972,0.036603727 H,0,-3.4410857188,1.8931517212,-0.2324799516 O,0,1.1922402741,4.3644122071,-1.6538164078 S,0,2.098163713,3.284484795,-2.0189013629 O,0,3.5214974476,3.2990245115,-2.113050204 H,0,1.336843529,4.6524442261,0.5177541344 H,0,-0.224899676,5.4141313899,-0.0011141501 C,0,1.8632307244,2.0624770699,0.0332930985 H,0,2.4562036889,2.8593208966,0.4660930513 H,0,2.4471930037,1.1647391911,-0.1163221356 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3546 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4472 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4612 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4574 calculate D2E/DX2 analytically ! ! R7 R(3,17) 1.3713 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4568 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.3746 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.355 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0875 calculate D2E/DX2 analytically ! ! R13 R(9,12) 2.0184 frozen, calculate D2E/DX2 analyt! ! R14 R(9,15) 1.0844 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4561 calculate D2E/DX2 analytically ! ! R17 R(12,15) 2.1954 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.4265 calculate D2E/DX2 analytically ! ! R19 R(13,17) 2.4 frozen, calculate D2E/DX2 analyt! ! R20 R(13,18) 2.5464 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0835 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8162 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.5075 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.6762 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5964 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3815 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.0119 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4777 calculate D2E/DX2 analytically ! ! A8 A(2,3,17) 120.4807 calculate D2E/DX2 analytically ! ! A9 A(4,3,17) 121.6728 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.2671 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.7549 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.4899 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6672 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.072 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.2569 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1484 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.99 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.8615 calculate D2E/DX2 analytically ! ! A19 A(4,9,15) 123.7309 calculate D2E/DX2 analytically ! ! A20 A(4,9,16) 121.922 calculate D2E/DX2 analytically ! ! A21 A(15,9,16) 113.4753 calculate D2E/DX2 analytically ! ! A22 A(13,12,15) 107.7183 calculate D2E/DX2 analytically ! ! A23 A(12,13,14) 129.0322 calculate D2E/DX2 analytically ! ! A24 A(12,13,18) 88.0877 calculate D2E/DX2 analytically ! ! A25 A(14,13,18) 85.7457 calculate D2E/DX2 analytically ! ! A26 A(9,15,12) 66.1979 calculate D2E/DX2 analytically ! ! A27 A(3,17,18) 123.2573 calculate D2E/DX2 analytically ! ! A28 A(3,17,19) 121.9668 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 111.7336 calculate D2E/DX2 analytically ! ! A30 A(13,18,17) 69.8803 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1711 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9746 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -178.8843 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0808 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2621 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.6422 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7912 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,11) -0.3045 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5573 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,17) -173.7018 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.4108 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,17) 7.4447 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8916 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) -172.9154 calculate D2E/DX2 analytically ! ! D15 D(17,3,4,5) 172.166 calculate D2E/DX2 analytically ! ! D16 D(17,3,4,9) 0.1422 calculate D2E/DX2 analytically ! ! D17 D(2,3,17,18) -159.5323 calculate D2E/DX2 analytically ! ! D18 D(2,3,17,19) -0.9033 calculate D2E/DX2 analytically ! ! D19 D(4,3,17,18) 27.6157 calculate D2E/DX2 analytically ! ! D20 D(4,3,17,19) -173.7554 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8143 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -178.8853 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) 173.86 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,10) -6.8396 calculate D2E/DX2 analytically ! ! D25 D(3,4,9,15) -24.8486 calculate D2E/DX2 analytically ! ! D26 D(3,4,9,16) 166.5446 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,15) 163.305 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,16) -5.3018 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -1.256 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,11) 178.8435 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,1) 179.4728 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,11) -0.4277 calculate D2E/DX2 analytically ! ! D33 D(4,9,15,12) 94.4909 calculate D2E/DX2 analytically ! ! D34 D(16,9,15,12) -96.0418 calculate D2E/DX2 analytically ! ! D35 D(15,12,13,14) -74.846 calculate D2E/DX2 analytically ! ! D36 D(15,12,13,18) 8.1106 calculate D2E/DX2 analytically ! ! D37 D(13,12,15,9) -126.0962 calculate D2E/DX2 analytically ! ! D38 D(12,13,18,17) 108.2335 calculate D2E/DX2 analytically ! ! D39 D(14,13,18,17) -122.396 calculate D2E/DX2 analytically ! ! D40 D(3,17,18,13) -95.7173 calculate D2E/DX2 analytically ! ! D41 D(19,17,18,13) 103.7217 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 -1.583656 0.751558 -0.202748 2 6 0 -0.232599 0.783741 -0.110724 3 6 0 0.492625 2.039062 0.071600 4 6 0 -0.292094 3.265332 0.139146 5 6 0 -1.739104 3.166910 0.001794 6 6 0 -2.359744 1.971836 -0.148206 7 1 0 -2.124413 -0.187547 -0.320789 8 1 0 0.360440 -0.128881 -0.150268 9 6 0 0.324203 4.493785 0.163799 10 1 0 -2.305455 4.098236 0.036604 11 1 0 -3.441086 1.893152 -0.232480 12 8 0 1.192240 4.364412 -1.653816 13 16 0 2.098164 3.284485 -2.018901 14 8 0 3.521497 3.299025 -2.113050 15 1 0 1.336844 4.652444 0.517754 16 1 0 -0.224900 5.414131 -0.001114 17 6 0 1.863231 2.062477 0.033293 18 1 0 2.456204 2.859321 0.466093 19 1 0 2.447193 1.164739 -0.116322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354569 0.000000 3 C 2.458429 1.461172 0.000000 4 C 2.846768 2.494849 1.457424 0.000000 5 C 2.428977 2.821651 2.501505 1.456843 0.000000 6 C 1.447193 2.436743 2.861615 2.455785 1.354953 7 H 1.090078 2.136934 3.458416 3.935900 3.391889 8 H 2.134815 1.089099 2.183271 3.468464 3.910684 9 C 4.216461 3.761624 2.462221 1.374600 2.458471 10 H 3.431988 3.912073 3.474288 2.181254 1.090566 11 H 2.180405 3.397058 3.948143 3.455016 2.138711 12 O 4.781623 4.151205 2.978889 2.574090 3.573211 13 S 4.823891 3.915011 2.915310 3.220383 4.338393 14 O 6.016763 4.942591 3.941354 4.429109 5.671327 15 H 4.925988 4.221966 2.782360 2.172754 3.454632 16 H 4.860707 4.631694 3.451264 2.154420 2.709765 17 C 3.695301 2.459352 1.371341 2.470524 3.767968 18 H 4.605484 3.445346 2.164276 2.797299 4.232115 19 H 4.052892 2.706747 2.149440 3.461423 4.641953 6 7 8 9 10 6 C 0.000000 7 H 2.179014 0.000000 8 H 3.436919 2.491387 0.000000 9 C 3.696099 5.305225 4.633464 0.000000 10 H 2.135107 4.304469 5.001044 2.662281 0.000000 11 H 1.087471 2.463886 4.306619 4.593226 2.494887 12 O 4.539590 5.787701 4.810637 2.018404 3.893873 13 S 5.009540 5.724399 4.261753 3.061621 4.927388 14 O 6.341218 6.873477 5.059183 4.102949 6.262039 15 H 4.614534 6.009074 4.925514 1.084388 3.715507 16 H 4.053220 5.923609 5.575828 1.084319 2.462055 17 C 4.227845 4.592307 2.663480 2.880433 4.639210 18 H 4.935417 5.557395 3.701551 2.703383 4.938904 19 H 4.874327 4.771799 2.455432 3.958295 5.587169 11 12 13 14 15 11 H 0.000000 12 O 5.440132 0.000000 13 S 5.984179 1.456100 0.000000 14 O 7.347829 2.602189 1.426518 0.000000 15 H 5.568227 2.195357 2.980863 3.677715 0.000000 16 H 4.774378 2.416945 3.742123 4.792645 1.813404 17 C 5.313669 2.931804 2.400000 2.980887 2.686953 18 H 6.016603 2.890834 2.546400 2.824919 2.114457 19 H 5.934299 3.765196 2.869660 3.113876 3.714703 16 17 18 19 16 H 0.000000 17 C 3.949058 0.000000 18 H 3.732781 1.083463 0.000000 19 H 5.021024 1.081356 1.791897 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.740241 -1.102903 -0.468580 2 6 0 -1.598635 -1.550227 0.107178 3 6 0 -0.599414 -0.628601 0.643073 4 6 0 -0.869249 0.798750 0.524994 5 6 0 -2.100197 1.216079 -0.133028 6 6 0 -2.999982 0.315065 -0.596123 7 1 0 -3.492946 -1.792000 -0.851789 8 1 0 -1.393966 -2.615134 0.208278 9 6 0 0.084445 1.725556 0.872880 10 1 0 -2.273566 2.288639 -0.227331 11 1 0 -3.928396 0.623153 -1.071226 12 8 0 1.452696 1.195189 -0.512960 13 16 0 1.987389 -0.155314 -0.615292 14 8 0 3.253265 -0.655119 -0.187851 15 1 0 0.882983 1.531380 1.580361 16 1 0 -0.004756 2.770753 0.598370 17 6 0 0.603698 -1.098237 1.104095 18 1 0 1.236083 -0.543155 1.786639 19 1 0 0.846102 -2.152068 1.100921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0094096 0.6904481 0.5924041 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.178304195817 -2.084185387955 -0.885487621858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.020983077549 -2.929504599422 0.202537247444 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.132727429339 -1.187883459683 1.215231998949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.642641890884 1.509419145095 0.992095132825 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.968797676981 2.298056687571 -0.251385876803 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.669144441936 0.595386207972 -1.126508935659 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -6.600711479394 -3.386389632644 -1.609648557780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.634213671966 -4.941887103113 0.393588392117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 27 - 30 0.159577435819 3.260829121047 1.649504024212 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 31 - 31 -4.296417191310 4.324900222412 -0.429593041847 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 32 - 32 -7.423592247680 1.177589099010 -2.024322860537 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O12 Shell 12 SP 6 bf 33 - 36 2.745197721359 2.258580561761 -0.969354078458 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S13 Shell 13 SPD 6 bf 37 - 45 3.755620416578 -0.293500988923 -1.162733786331 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O14 Shell 14 SP 6 bf 46 - 49 6.147780552825 -1.237994945491 -0.354986960701 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 50 - 50 1.668596084295 2.893888668633 2.986449905519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -0.008987666078 5.235964077832 1.130754688103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C17 Shell 17 SP 6 bf 52 - 55 1.140823541851 -2.075367625005 2.086437924348 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.335858810631 -1.026415052458 3.376258300218 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.598900911784 -4.066819924779 2.080438708021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3707602355 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise3\diels alder\exercise3_dielsalder_exo_TS_opt_minimum_pm6_trial2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.354929168918E-02 A.U. after 2 cycles NFock= 1 Conv=0.91D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.25D-01 Max=5.12D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.17D-02 Max=6.92D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.74D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.59D-03 Max=7.32D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.64D-03 Max=1.29D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.34D-04 Max=4.00D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.25D-04 Max=1.38D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.93D-05 Max=3.50D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.70D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 47 RMS=2.42D-06 Max=2.33D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=5.84D-07 Max=5.55D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.02D-07 Max=7.76D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.88D-08 Max=1.38D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.67D-09 Max=2.63D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 Alpha occ. eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 Alpha occ. eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 Alpha occ. eigenvalues -- -0.54128 -0.52963 -0.51850 -0.51235 -0.49640 Alpha occ. eigenvalues -- -0.48106 -0.45675 -0.44695 -0.43496 -0.42960 Alpha occ. eigenvalues -- -0.39959 -0.37821 -0.34490 -0.31096 Alpha virt. eigenvalues -- -0.03550 -0.01678 0.02080 0.03136 0.04141 Alpha virt. eigenvalues -- 0.08936 0.10030 0.14069 0.14209 0.15866 Alpha virt. eigenvalues -- 0.16759 0.18114 0.18684 0.19129 0.20472 Alpha virt. eigenvalues -- 0.20643 0.21019 0.21164 0.21416 0.22142 Alpha virt. eigenvalues -- 0.22309 0.22453 0.23675 0.27603 0.28559 Alpha virt. eigenvalues -- 0.29112 0.29708 0.32789 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17064 -1.10101 -1.08308 -1.01680 -0.99049 1 1 C 1S 0.00670 0.27124 -0.19595 0.37665 -0.14307 2 1PX 0.00462 0.07917 -0.04679 0.01820 -0.09319 3 1PY 0.00185 0.05821 -0.03882 0.06087 0.10468 4 1PZ 0.00200 0.03994 -0.02431 0.00965 -0.04637 5 2 C 1S 0.01758 0.29490 -0.18458 0.15694 -0.36725 6 1PX 0.00925 -0.00462 0.02407 -0.16014 -0.04921 7 1PY 0.00754 0.10689 -0.05872 0.01970 -0.01239 8 1PZ 0.00306 -0.00269 0.01018 -0.07956 -0.02404 9 3 C 1S 0.06080 0.37235 -0.14965 -0.26611 -0.32601 10 1PX 0.02727 -0.03590 0.05347 -0.15145 -0.04158 11 1PY 0.00743 0.04664 -0.00054 -0.07059 0.18977 12 1PZ -0.00136 -0.03213 0.02126 -0.06532 -0.00525 13 4 C 1S 0.04306 0.37532 -0.13559 -0.29879 0.26952 14 1PX 0.02013 -0.00867 0.05593 -0.17265 -0.04841 15 1PY -0.01089 -0.05462 0.03380 -0.02671 0.20841 16 1PZ 0.00166 -0.02315 0.01847 -0.07410 -0.03536 17 5 C 1S 0.01049 0.29703 -0.17830 0.12229 0.39293 18 1PX 0.00648 0.03371 0.00517 -0.14264 0.02243 19 1PY -0.00439 -0.09671 0.06354 -0.08690 0.00387 20 1PZ 0.00227 0.01607 0.00022 -0.07157 0.01169 21 6 C 1S 0.00562 0.26617 -0.19085 0.35438 0.19950 22 1PX 0.00407 0.09452 -0.05674 0.03597 0.05516 23 1PY -0.00081 -0.02085 0.01792 -0.06269 0.13018 24 1PZ 0.00173 0.04792 -0.02958 0.01856 0.02876 25 7 H 1S 0.00115 0.07790 -0.06037 0.14535 -0.05848 26 8 H 1S 0.00668 0.08982 -0.05677 0.04207 -0.16930 27 9 C 1S 0.03739 0.20462 -0.01548 -0.35921 0.29359 28 1PX 0.00843 -0.05287 0.04554 0.05192 -0.08787 29 1PY -0.02363 -0.07840 0.00736 0.08649 -0.01106 30 1PZ -0.00494 -0.03031 -0.00546 0.00496 -0.03637 31 10 H 1S 0.00294 0.09273 -0.05393 0.02554 0.18125 32 11 H 1S 0.00086 0.07536 -0.05794 0.13468 0.08050 33 12 O 1S 0.39772 0.24362 0.57581 0.14331 0.03189 34 1PX 0.10536 -0.01415 0.05164 0.06884 -0.02124 35 1PY -0.21078 -0.06660 -0.16933 -0.05099 0.01713 36 1PZ 0.00888 0.01493 -0.01437 -0.05256 0.01889 37 13 S 1S 0.62299 -0.02238 0.04866 0.03680 -0.00937 38 1PX 0.15792 -0.18196 -0.26795 0.00536 0.03708 39 1PY 0.11568 0.13167 0.30946 0.08791 0.01625 40 1PZ 0.12331 -0.01055 -0.04458 -0.04301 -0.01256 41 1D 0 -0.05545 0.00171 -0.01121 -0.01090 -0.00266 42 1D+1 0.02831 -0.01874 -0.02597 0.00240 0.00433 43 1D-1 -0.00809 0.00938 0.01646 0.00105 0.00203 44 1D+2 0.00659 -0.03152 -0.06806 -0.01759 0.00363 45 1D-2 -0.07672 0.00452 -0.00873 -0.01023 -0.00578 46 14 O 1S 0.48629 -0.28717 -0.46329 -0.03739 0.04901 47 1PX -0.23776 0.08423 0.12510 0.01038 -0.00352 48 1PY 0.12081 -0.02778 -0.02336 0.01158 0.00926 49 1PZ -0.06692 0.03631 0.04699 -0.00858 -0.00824 50 15 H 1S 0.02970 0.08120 0.00926 -0.15818 0.08921 51 16 H 1S 0.00856 0.06885 -0.00549 -0.12704 0.13996 52 17 C 1S 0.08314 0.17255 -0.04967 -0.29380 -0.31222 53 1PX 0.01446 -0.08828 0.03064 0.06994 0.10578 54 1PY 0.02648 0.04788 0.00223 -0.06638 0.00999 55 1PZ -0.02426 -0.03461 0.00922 0.01782 0.04134 56 18 H 1S 0.05110 0.06323 -0.01271 -0.13453 -0.09687 57 19 H 1S 0.03001 0.05240 -0.02414 -0.09808 -0.13960 6 7 8 9 10 O O O O O Eigenvalues -- -0.90412 -0.84746 -0.77467 -0.74984 -0.71696 1 1 C 1S 0.31417 0.25804 0.11315 0.13001 -0.20246 2 1PX 0.07931 -0.18211 -0.14370 0.00330 0.05574 3 1PY -0.16105 0.09670 0.16832 -0.11793 0.13207 4 1PZ 0.03975 -0.09425 -0.07101 -0.00111 0.02788 5 2 C 1S 0.26666 -0.21114 -0.29838 -0.02446 0.13289 6 1PX -0.18074 -0.11343 -0.02956 -0.15074 0.20460 7 1PY -0.02991 -0.04787 0.19782 -0.05448 0.03357 8 1PZ -0.08991 -0.06282 -0.01065 -0.08410 0.10192 9 3 C 1S -0.15840 -0.15985 0.18967 -0.16493 0.14028 10 1PX -0.14443 0.23925 -0.01407 0.05201 -0.11227 11 1PY 0.04309 -0.04164 0.32257 0.06825 -0.11394 12 1PZ -0.06002 0.10763 0.00467 0.00231 -0.07535 13 4 C 1S 0.09492 -0.20886 0.23426 0.11568 -0.16770 14 1PX 0.14891 0.18242 0.09633 -0.07680 0.12745 15 1PY 0.13283 0.10251 -0.27811 0.10336 -0.06843 16 1PZ 0.06490 0.08409 0.05870 -0.02900 0.07221 17 5 C 1S -0.29841 -0.16730 -0.28017 0.08498 -0.11162 18 1PX 0.13882 -0.16325 0.07036 0.13555 -0.20757 19 1PY 0.04504 -0.01988 -0.18667 0.06394 -0.06145 20 1PZ 0.06868 -0.08873 0.03951 0.07373 -0.10835 21 6 C 1S -0.24502 0.31665 0.09117 -0.15540 0.19956 22 1PX -0.04130 -0.12902 -0.06590 0.04947 -0.07565 23 1PY -0.20924 -0.12783 -0.22981 -0.05203 0.11476 24 1PZ -0.02254 -0.06835 -0.03301 0.02571 -0.03958 25 7 H 1S 0.15896 0.17296 0.06213 0.10233 -0.17406 26 8 H 1S 0.11162 -0.08119 -0.25474 -0.00082 0.06948 27 9 C 1S 0.38154 0.25569 -0.15305 -0.08169 0.21833 28 1PX -0.01210 0.10246 -0.04302 -0.13832 0.12418 29 1PY 0.00456 0.03913 -0.18504 -0.04564 0.09383 30 1PZ 0.00050 0.05570 0.00190 -0.00529 0.10700 31 10 H 1S -0.12368 -0.06503 -0.24700 0.05955 -0.06231 32 11 H 1S -0.11756 0.20212 0.04530 -0.11117 0.16111 33 12 O 1S 0.05042 -0.03838 -0.06440 -0.42970 -0.27101 34 1PX -0.03923 -0.04952 0.01624 0.09562 0.04933 35 1PY 0.04082 0.02299 -0.05427 -0.25823 -0.14052 36 1PZ 0.04092 0.07164 -0.02646 -0.05238 0.02076 37 13 S 1S -0.03987 0.00793 0.03473 0.43459 0.28677 38 1PX 0.04104 -0.04127 -0.00214 -0.07398 -0.00258 39 1PY 0.01385 -0.04821 0.01470 -0.03213 -0.00205 40 1PZ -0.01259 0.06416 -0.02100 -0.00700 -0.03889 41 1D 0 -0.00224 0.01095 -0.00312 0.00766 0.00035 42 1D+1 0.00436 -0.00641 0.00027 -0.00634 -0.00159 43 1D-1 0.00400 0.00192 0.00016 -0.00298 0.00653 44 1D+2 0.00640 0.00539 0.00067 -0.00917 0.00310 45 1D-2 -0.00527 0.00880 -0.00374 0.00751 0.00238 46 14 O 1S 0.06779 -0.03697 -0.01771 -0.42968 -0.26841 47 1PX 0.00684 -0.01444 -0.00563 -0.19919 -0.14270 48 1PY 0.00720 -0.01294 0.00987 0.05909 0.06710 49 1PZ -0.00766 0.02440 -0.01319 -0.05099 -0.07063 50 15 H 1S 0.16478 0.18687 -0.07715 -0.09181 0.18231 51 16 H 1S 0.17660 0.12559 -0.17677 -0.06071 0.13563 52 17 C 1S -0.32292 0.33417 -0.16581 0.09844 -0.24646 53 1PX 0.04119 0.08863 -0.06676 0.15535 -0.12777 54 1PY -0.00169 0.00742 0.15683 -0.00119 0.03264 55 1PZ 0.01267 0.05265 -0.02925 0.01590 -0.11318 56 18 H 1S -0.12644 0.21285 -0.07215 0.10386 -0.18372 57 19 H 1S -0.14224 0.16140 -0.17524 0.06938 -0.15393 11 12 13 14 15 O O O O O Eigenvalues -- -0.63552 -0.61229 -0.59209 -0.56465 -0.54660 1 1 C 1S -0.03071 -0.03075 -0.18241 -0.00325 -0.02870 2 1PX 0.27636 0.11822 0.11720 0.01387 -0.11223 3 1PY 0.17928 -0.27863 0.12875 -0.00048 -0.09782 4 1PZ 0.14337 0.06116 0.05983 0.08893 -0.00272 5 2 C 1S -0.00963 0.07977 0.17731 0.00466 0.00316 6 1PX -0.12059 -0.20568 0.06009 -0.08898 0.00720 7 1PY 0.25261 -0.17800 -0.20640 -0.01384 -0.09019 8 1PZ -0.05595 -0.10047 0.02983 0.07162 0.08020 9 3 C 1S -0.10233 -0.02878 -0.21205 -0.00513 0.02277 10 1PX -0.14648 0.08064 -0.14669 -0.05837 -0.11864 11 1PY 0.07813 0.26450 0.03774 0.01412 0.10210 12 1PZ -0.06339 0.05870 -0.06312 0.21263 0.08665 13 4 C 1S -0.09587 -0.01467 0.20957 0.01434 0.06976 14 1PX -0.12536 0.18256 0.12019 -0.07682 -0.09555 15 1PY -0.14068 -0.20443 0.13178 0.00551 -0.12513 16 1PZ -0.05940 0.10527 0.04821 0.23527 0.04912 17 5 C 1S 0.00055 0.07647 -0.17457 -0.00427 0.00264 18 1PX -0.00966 -0.24663 0.02869 -0.08196 0.01472 19 1PY -0.27822 0.07063 -0.22715 -0.03945 -0.02492 20 1PZ -0.00283 -0.12338 0.01288 0.08148 0.06379 21 6 C 1S -0.04445 -0.02305 0.19274 0.00987 -0.00400 22 1PX 0.32415 0.00830 -0.13380 0.00587 -0.10288 23 1PY -0.05159 0.31402 0.03912 0.02371 0.05957 24 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36 1PZ 1.62208 37 13 S 1S 0.00000 1.88342 38 1PX 0.00000 0.00000 0.80192 39 1PY 0.00000 0.00000 0.00000 0.82687 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.82276 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1D 0 0.07426 42 1D+1 0.00000 0.05203 43 1D-1 0.00000 0.00000 0.04592 44 1D+2 0.00000 0.00000 0.00000 0.09555 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.20612 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 O 1S 1.87453 47 1PX 0.00000 1.49479 48 1PY 0.00000 0.00000 1.61945 49 1PZ 0.00000 0.00000 0.00000 1.63598 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.85485 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.85300 52 17 C 1S 0.00000 1.12768 53 1PX 0.00000 0.00000 1.08532 54 1PY 0.00000 0.00000 0.00000 1.17129 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.16024 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.82389 57 19 H 1S 0.00000 0.82477 Gross orbital populations: 1 1 1 C 1S 1.10801 2 1PX 1.00058 3 1PY 0.99995 4 1PZ 0.94756 5 2 C 1S 1.11336 6 1PX 1.01288 7 1PY 1.07835 8 1PZ 1.05497 9 3 C 1S 1.08757 10 1PX 0.90581 11 1PY 0.92835 12 1PZ 0.87347 13 4 C 1S 1.08670 14 1PX 0.99685 15 1PY 0.98018 16 1PZ 1.09248 17 5 C 1S 1.10932 18 1PX 0.96047 19 1PY 1.05456 20 1PZ 0.94195 21 6 C 1S 1.10523 22 1PX 1.06647 23 1PY 0.98880 24 1PZ 1.06390 25 7 H 1S 0.85941 26 8 H 1S 0.84006 27 9 C 1S 1.13759 28 1PX 0.95578 29 1PY 1.06851 30 1PZ 0.91330 31 10 H 1S 0.85798 32 11 H 1S 0.84605 33 12 O 1S 1.88458 34 1PX 1.61539 35 1PY 1.50687 36 1PZ 1.62208 37 13 S 1S 1.88342 38 1PX 0.80192 39 1PY 0.82687 40 1PZ 0.82276 41 1D 0 0.07426 42 1D+1 0.05203 43 1D-1 0.04592 44 1D+2 0.09555 45 1D-2 0.20612 46 14 O 1S 1.87453 47 1PX 1.49479 48 1PY 1.61945 49 1PZ 1.63598 50 15 H 1S 0.85485 51 16 H 1S 0.85300 52 17 C 1S 1.12768 53 1PX 1.08532 54 1PY 1.17129 55 1PZ 1.16024 56 18 H 1S 0.82389 57 19 H 1S 0.82477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.056106 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259549 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156204 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.066299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.224406 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859414 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.840063 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.075178 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857983 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.846049 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628915 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.808852 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624746 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.854846 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.544521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823893 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 O 0.000000 13 S 0.000000 14 O 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.824772 Mulliken charges: 1 1 C -0.056106 2 C -0.259549 3 C 0.204797 4 C -0.156204 5 C -0.066299 6 C -0.224406 7 H 0.140586 8 H 0.159937 9 C -0.075178 10 H 0.142017 11 H 0.153951 12 O -0.628915 13 S 1.191148 14 O -0.624746 15 H 0.145154 16 H 0.147000 17 C -0.544521 18 H 0.176107 19 H 0.175228 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.084480 2 C -0.099613 3 C 0.204797 4 C -0.156204 5 C 0.075718 6 C -0.070455 9 C 0.216976 12 O -0.628915 13 S 1.191148 14 O -0.624746 17 C -0.193186 APT charges: 1 1 C 0.116714 2 C -0.403235 3 C 0.488495 4 C -0.463214 5 C 0.056030 6 C -0.450479 7 H 0.171688 8 H 0.183824 9 C 0.082120 10 H 0.159109 11 H 0.201138 12 O -0.549467 13 S 1.394141 14 O -0.831770 15 H 0.125770 16 H 0.181950 17 C -0.867398 18 H 0.180982 19 H 0.223576 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288403 2 C -0.219412 3 C 0.488495 4 C -0.463214 5 C 0.215139 6 C -0.249341 9 C 0.389840 12 O -0.549467 13 S 1.394141 14 O -0.831770 17 C -0.462840 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.5058 Y= 0.6924 Z= -0.5179 Tot= 2.6508 N-N= 3.373707602355D+02 E-N=-6.032619740325D+02 KE=-3.431193509749D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170636 -0.901570 2 O -1.101013 -1.063533 3 O -1.083083 -0.911005 4 O -1.016804 -1.014291 5 O -0.990494 -1.003261 6 O -0.904119 -0.908565 7 O -0.847458 -0.860307 8 O -0.774665 -0.776654 9 O -0.749837 -0.651602 10 O -0.716964 -0.689004 11 O -0.635515 -0.620752 12 O -0.612289 -0.578434 13 O -0.592094 -0.608918 14 O -0.564648 -0.451312 15 O -0.546596 -0.407173 16 O -0.541277 -0.435196 17 O -0.529630 -0.525411 18 O -0.518502 -0.432070 19 O -0.512350 -0.529095 20 O -0.496399 -0.472681 21 O -0.481056 -0.444643 22 O -0.456751 -0.438144 23 O -0.446951 -0.338535 24 O -0.434957 -0.428556 25 O -0.429596 -0.288907 26 O -0.399589 -0.385012 27 O -0.378213 -0.365511 28 O -0.344904 -0.286407 29 O -0.310963 -0.339421 30 V -0.035499 -0.290531 31 V -0.016777 -0.168792 32 V 0.020799 -0.144589 33 V 0.031357 -0.252924 34 V 0.041406 -0.205845 35 V 0.089358 -0.183684 36 V 0.100297 -0.091652 37 V 0.140693 -0.213937 38 V 0.142087 -0.210329 39 V 0.158659 -0.224506 40 V 0.167592 -0.197447 41 V 0.181143 -0.220723 42 V 0.186838 -0.205779 43 V 0.191293 -0.215283 44 V 0.204723 -0.218217 45 V 0.206429 -0.237935 46 V 0.210187 -0.255718 47 V 0.211645 -0.243690 48 V 0.214157 -0.238555 49 V 0.221419 -0.221309 50 V 0.223092 -0.212140 51 V 0.224528 -0.223729 52 V 0.236748 -0.256346 53 V 0.276032 -0.062753 54 V 0.285585 -0.119605 55 V 0.291116 -0.096498 56 V 0.297084 -0.102185 57 V 0.327894 -0.035778 Total kinetic energy from orbitals=-3.431193509749D+01 Exact polarizability: 161.038 -9.828 116.630 16.855 -0.821 47.805 Approx polarizability: 128.599 -15.536 106.831 18.004 -1.684 38.501 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 --- -392.8916 -1.1120 -0.0309 -0.0068 0.4537 11.7740 Low frequencies --- 17.7869 67.8488 96.6914 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 71.0909864 34.8667802 41.9252522 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 -- -392.8916 67.8119 96.6510 Red. masses -- 7.8224 7.6726 5.3158 Frc consts -- 0.7114 0.0208 0.0293 IR Inten -- 30.1484 2.9645 1.2733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.01 -0.12 0.05 0.04 -0.22 -0.01 0.21 2 6 0.02 0.02 0.02 -0.04 0.01 -0.13 -0.19 -0.04 0.14 3 6 -0.01 0.03 -0.06 -0.01 -0.03 -0.12 -0.06 -0.06 -0.07 4 6 0.02 -0.06 -0.07 -0.01 -0.02 -0.04 -0.01 -0.05 -0.11 5 6 0.05 -0.01 0.02 -0.09 0.03 0.15 0.04 -0.03 -0.18 6 6 0.00 -0.01 0.02 -0.16 0.06 0.21 -0.08 -0.01 0.00 7 1 0.01 0.00 0.02 -0.15 0.08 0.05 -0.33 0.00 0.41 8 1 0.01 0.02 0.03 -0.01 0.01 -0.28 -0.27 -0.04 0.26 9 6 0.33 -0.10 -0.32 0.04 -0.04 -0.11 -0.02 -0.06 -0.01 10 1 0.04 -0.01 0.03 -0.11 0.04 0.26 0.15 -0.02 -0.35 11 1 0.01 0.02 0.04 -0.23 0.10 0.38 -0.06 0.02 -0.02 12 8 -0.24 0.06 0.25 -0.04 -0.11 -0.24 0.14 0.09 0.15 13 16 -0.12 -0.04 0.12 0.13 -0.06 0.00 0.12 0.10 0.00 14 8 -0.02 0.05 0.02 0.13 0.22 0.35 0.09 -0.01 -0.03 15 1 -0.05 -0.02 0.15 0.12 -0.06 -0.21 -0.11 -0.09 0.08 16 1 0.35 -0.12 -0.44 0.02 -0.03 -0.08 0.01 -0.06 0.00 17 6 0.21 0.09 -0.27 -0.02 -0.07 -0.14 -0.04 -0.08 -0.14 18 1 -0.05 -0.04 0.09 -0.03 -0.12 -0.09 0.00 -0.10 -0.17 19 1 0.16 0.08 -0.27 -0.04 -0.07 -0.19 -0.07 -0.09 -0.16 4 5 6 A A A Frequencies -- 109.4006 155.1743 213.9561 Red. masses -- 5.4710 12.6217 5.3199 Frc consts -- 0.0386 0.1791 0.1435 IR Inten -- 3.6650 6.5802 44.1939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.04 0.05 -0.09 -0.02 0.01 -0.05 2 6 -0.11 -0.02 0.15 -0.07 0.05 -0.04 -0.02 -0.05 -0.10 3 6 -0.03 -0.08 0.10 -0.10 0.04 0.05 -0.04 -0.09 0.05 4 6 0.06 -0.06 0.08 -0.10 0.03 0.01 0.09 -0.08 -0.08 5 6 0.18 0.01 -0.09 -0.11 0.04 0.03 0.06 -0.03 0.02 6 6 0.17 0.07 -0.17 -0.09 0.05 -0.03 -0.03 0.02 0.11 7 1 -0.05 0.10 0.01 0.01 0.05 -0.18 -0.01 0.05 -0.14 8 1 -0.25 -0.03 0.30 -0.06 0.05 -0.07 0.00 -0.06 -0.23 9 6 0.09 -0.10 0.12 -0.06 0.02 -0.06 0.18 -0.10 -0.22 10 1 0.29 0.02 -0.17 -0.13 0.04 0.08 0.09 -0.02 0.06 11 1 0.28 0.12 -0.35 -0.09 0.05 -0.02 -0.09 0.07 0.27 12 8 -0.19 -0.05 -0.11 -0.11 -0.22 0.10 0.02 0.13 -0.05 13 16 -0.05 0.00 -0.06 0.11 -0.14 0.17 0.00 0.12 0.03 14 8 0.02 0.26 0.05 0.46 0.23 -0.48 -0.05 -0.01 -0.06 15 1 0.09 -0.16 0.10 -0.10 0.06 0.00 0.10 -0.05 -0.12 16 1 0.12 -0.09 0.17 -0.02 0.00 -0.15 0.19 -0.12 -0.30 17 6 -0.03 -0.14 0.04 -0.12 0.04 0.15 -0.18 -0.13 0.32 18 1 0.06 -0.17 -0.02 -0.18 0.08 0.17 -0.15 -0.07 0.23 19 1 -0.08 -0.15 0.01 -0.16 0.04 0.22 -0.19 -0.13 0.41 7 8 9 A A A Frequencies -- 241.0149 290.5257 299.6836 Red. masses -- 3.8394 10.1316 11.3490 Frc consts -- 0.1314 0.5038 0.6005 IR Inten -- 14.3037 42.1282 96.5748 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 0.03 -0.02 -0.06 0.00 -0.03 -0.05 2 6 -0.12 0.00 0.18 0.02 0.01 -0.01 -0.06 -0.03 0.07 3 6 -0.09 0.00 0.13 -0.05 0.04 0.06 -0.01 -0.04 -0.01 4 6 -0.08 -0.01 0.11 -0.02 0.03 -0.06 0.05 -0.01 0.01 5 6 -0.12 -0.01 0.19 -0.04 0.01 -0.01 -0.02 -0.04 0.09 6 6 0.03 -0.01 -0.12 -0.06 -0.02 0.05 0.03 -0.02 -0.03 7 1 0.14 -0.01 -0.34 0.10 -0.03 -0.17 0.01 -0.01 -0.09 8 1 -0.22 0.00 0.37 0.06 0.01 -0.05 -0.13 -0.03 0.19 9 6 0.04 -0.02 -0.14 0.07 -0.05 -0.04 -0.02 0.05 -0.06 10 1 -0.24 -0.01 0.43 -0.08 0.00 0.01 -0.09 -0.03 0.22 11 1 0.09 0.00 -0.24 -0.13 -0.05 0.17 0.06 0.00 -0.07 12 8 0.04 0.03 -0.01 0.19 -0.05 0.41 0.52 0.21 -0.13 13 16 0.09 0.05 -0.05 -0.04 -0.14 -0.32 -0.26 -0.15 0.15 14 8 0.01 -0.08 0.02 0.00 0.25 0.14 0.01 0.27 -0.06 15 1 0.05 0.05 -0.14 -0.09 -0.11 0.14 0.15 0.13 -0.24 16 1 0.05 -0.05 -0.28 0.23 -0.06 -0.13 -0.11 0.04 -0.08 17 6 -0.01 0.00 -0.06 -0.08 0.09 0.18 0.02 -0.12 -0.14 18 1 0.06 -0.03 -0.11 -0.01 0.27 -0.03 0.01 -0.27 0.00 19 1 0.00 0.00 -0.15 -0.10 0.10 0.44 -0.05 -0.14 -0.27 10 11 12 A A A Frequencies -- 349.9586 420.2862 438.3693 Red. masses -- 2.7232 2.6753 2.5548 Frc consts -- 0.1965 0.2784 0.2893 IR Inten -- 14.8425 4.6066 6.6773 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.06 -0.10 -0.06 -0.08 -0.05 0.15 2 6 0.04 0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 0.05 0.01 0.04 -0.06 0.15 0.02 -0.02 0.07 -0.03 4 6 0.05 0.02 0.02 0.01 0.16 -0.06 -0.06 0.07 0.13 5 6 0.04 -0.01 -0.01 -0.04 0.01 -0.07 -0.06 -0.01 0.07 6 6 0.02 0.00 0.03 -0.03 -0.10 0.07 0.08 -0.05 -0.14 7 1 0.04 0.00 0.01 0.18 -0.14 -0.19 -0.24 -0.07 0.50 8 1 0.05 0.03 -0.03 0.13 0.06 0.15 0.21 0.03 -0.24 9 6 -0.09 0.21 -0.10 0.13 -0.02 0.09 0.09 -0.01 -0.04 10 1 0.05 -0.01 -0.03 -0.14 -0.01 -0.14 -0.11 -0.02 0.05 11 1 0.01 0.01 0.05 -0.13 -0.16 0.22 0.25 -0.06 -0.49 12 8 -0.05 -0.04 0.10 -0.01 0.00 -0.03 0.02 0.01 0.01 13 16 0.00 0.00 -0.02 0.00 0.01 0.01 0.01 0.00 -0.01 14 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.00 15 1 -0.06 0.49 -0.08 0.05 -0.29 0.11 0.11 -0.06 -0.07 16 1 -0.27 0.14 -0.32 0.36 0.04 0.25 0.17 -0.01 -0.06 17 6 -0.03 -0.24 -0.02 -0.12 -0.08 -0.06 -0.08 -0.03 0.03 18 1 0.14 -0.45 -0.02 0.05 -0.32 -0.04 -0.09 -0.14 0.12 19 1 -0.22 -0.28 -0.21 -0.35 -0.14 -0.21 -0.13 -0.04 -0.10 13 14 15 A A A Frequencies -- 449.5721 490.5801 558.6776 Red. masses -- 2.8552 4.8226 6.7660 Frc consts -- 0.3400 0.6838 1.2442 IR Inten -- 9.8496 0.2211 1.4322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.12 0.16 0.08 -0.25 -0.03 -0.14 2 6 0.02 0.01 -0.07 0.13 0.14 0.05 -0.12 0.33 -0.04 3 6 -0.11 -0.01 0.22 0.17 0.01 0.10 0.15 0.05 0.05 4 6 -0.10 -0.02 0.21 -0.16 -0.07 -0.09 0.16 0.01 0.06 5 6 0.07 -0.02 -0.13 -0.17 0.06 -0.07 0.02 -0.35 0.01 6 6 -0.06 0.00 0.08 -0.17 0.09 -0.11 -0.24 -0.08 -0.12 7 1 0.08 0.00 -0.20 0.19 0.02 0.16 -0.10 -0.22 -0.05 8 1 0.19 0.01 -0.42 0.05 0.12 -0.01 -0.13 0.31 0.01 9 6 0.00 -0.03 -0.02 -0.08 -0.20 -0.05 0.12 0.08 0.09 10 1 0.30 -0.02 -0.53 -0.09 0.08 -0.01 0.01 -0.33 0.04 11 1 -0.05 0.02 0.09 -0.18 -0.07 -0.16 -0.17 0.17 -0.06 12 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 13 16 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 14 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 1 -0.03 0.07 0.03 -0.15 -0.41 -0.01 0.14 0.10 0.08 16 1 0.08 -0.08 -0.27 0.11 -0.17 0.05 0.07 0.09 0.13 17 6 0.03 0.04 -0.06 0.14 -0.15 0.08 0.14 -0.01 0.09 18 1 0.02 -0.03 0.00 0.27 -0.37 0.12 0.14 -0.01 0.10 19 1 0.12 0.06 -0.28 -0.03 -0.19 -0.07 0.13 -0.01 0.12 16 17 18 A A A Frequencies -- 709.5518 721.1931 745.6001 Red. masses -- 2.3149 1.1799 1.1112 Frc consts -- 0.6867 0.3616 0.3640 IR Inten -- 2.3587 25.6012 3.7541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.00 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.01 -0.01 3 6 -0.10 -0.02 0.21 0.03 0.01 -0.05 0.02 0.00 -0.04 4 6 0.10 -0.01 -0.19 -0.03 0.01 0.07 -0.02 0.00 0.04 5 6 -0.01 -0.01 0.04 -0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.00 -0.05 -0.02 0.00 0.02 0.01 0.00 0.00 7 1 0.00 0.01 -0.04 0.10 0.00 -0.17 -0.03 0.00 0.06 8 1 0.26 -0.01 -0.57 0.05 0.00 -0.09 -0.03 0.01 0.06 9 6 -0.01 0.02 0.02 0.02 -0.01 -0.05 -0.01 0.00 0.04 10 1 -0.14 0.00 0.31 0.13 0.00 -0.28 -0.03 0.00 0.06 11 1 0.09 0.01 -0.17 0.07 -0.01 -0.17 -0.03 0.00 0.06 12 8 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.01 0.01 -0.03 13 16 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.07 -0.04 0.07 0.26 -0.05 -0.31 -0.31 0.09 0.40 16 1 0.00 0.05 0.13 -0.20 0.06 0.28 0.32 -0.11 -0.50 17 6 0.02 0.01 -0.07 0.00 -0.02 -0.03 0.00 -0.02 -0.02 18 1 0.31 0.09 -0.39 0.23 0.15 -0.36 0.19 0.12 -0.30 19 1 -0.13 -0.03 0.19 -0.24 -0.08 0.50 -0.19 -0.06 0.40 19 20 21 A A A Frequencies -- 813.5787 822.7492 852.2933 Red. masses -- 1.2798 5.3854 2.9526 Frc consts -- 0.4991 2.1478 1.2637 IR Inten -- 48.3436 4.4912 45.4385 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.03 -0.22 -0.21 -0.13 0.03 0.03 0.02 2 6 -0.03 0.01 0.05 -0.09 0.19 -0.06 0.05 0.11 0.03 3 6 0.03 0.00 -0.06 0.09 0.04 0.07 -0.06 0.10 -0.03 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.02 -0.12 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 0.00 0.10 -0.09 0.04 6 6 -0.01 -0.01 0.06 0.29 -0.10 0.13 0.05 -0.01 0.01 7 1 0.21 0.00 -0.47 -0.33 -0.11 -0.01 0.09 -0.05 0.06 8 1 0.11 0.01 -0.22 0.01 0.21 0.10 0.15 0.13 0.03 9 6 -0.02 0.01 0.02 -0.11 -0.09 -0.08 -0.07 -0.09 0.00 10 1 0.13 0.01 -0.28 -0.12 0.18 -0.01 0.14 -0.07 0.14 11 1 0.29 0.00 -0.52 0.21 0.02 0.29 0.05 0.09 0.08 12 8 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.05 0.17 -0.03 13 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.06 -0.04 14 8 0.01 0.00 0.00 -0.01 0.00 0.00 0.10 -0.05 0.03 15 1 -0.19 0.00 0.21 -0.09 -0.26 -0.14 -0.16 0.15 0.15 16 1 0.13 -0.02 -0.13 -0.08 -0.06 0.08 -0.51 -0.09 0.09 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.09 0.08 -0.03 18 1 -0.14 -0.06 0.20 0.33 -0.18 0.01 -0.11 -0.20 0.18 19 1 0.08 0.01 -0.09 -0.02 -0.06 0.03 -0.54 -0.04 0.10 22 23 24 A A A Frequencies -- 885.7174 897.0563 945.0694 Red. masses -- 4.9169 1.5154 1.5386 Frc consts -- 2.2727 0.7185 0.8097 IR Inten -- 57.6426 5.7137 6.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.03 0.03 0.00 -0.06 0.04 0.02 -0.01 2 6 -0.07 -0.16 -0.02 0.05 -0.02 -0.11 0.03 0.10 0.03 3 6 0.02 -0.09 0.04 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.03 0.10 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.10 0.13 -0.07 -0.03 -0.01 0.08 0.03 -0.04 0.05 6 6 -0.03 0.00 -0.05 -0.04 0.00 0.07 0.04 -0.02 0.00 7 1 -0.17 0.08 0.01 -0.18 0.02 0.32 0.02 -0.06 0.18 8 1 -0.11 -0.18 -0.19 -0.31 -0.03 0.54 0.08 0.09 -0.02 9 6 0.08 0.15 0.03 -0.01 0.02 0.00 -0.06 0.05 -0.06 10 1 -0.24 0.10 -0.05 0.23 -0.01 -0.41 0.10 -0.04 -0.12 11 1 -0.19 -0.13 0.16 0.18 0.02 -0.34 0.00 0.03 0.11 12 8 -0.10 0.27 -0.02 -0.01 0.02 0.00 -0.01 0.02 0.00 13 16 -0.01 -0.09 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.00 14 8 0.17 -0.09 0.05 0.02 -0.01 0.00 0.01 0.00 0.00 15 1 -0.07 0.04 0.19 -0.07 -0.05 0.06 -0.19 -0.38 0.02 16 1 0.08 0.23 0.35 0.05 0.04 0.06 0.25 0.11 0.19 17 6 0.13 -0.11 0.05 0.01 0.02 0.00 -0.05 -0.11 -0.06 18 1 -0.07 -0.07 0.22 0.16 -0.05 -0.09 -0.44 0.41 -0.06 19 1 0.17 -0.10 0.36 -0.08 -0.01 -0.03 0.41 0.04 0.19 25 26 27 A A A Frequencies -- 955.8397 962.3708 985.2481 Red. masses -- 1.5446 1.5132 1.6789 Frc consts -- 0.8314 0.8257 0.9602 IR Inten -- 3.0423 1.1487 3.4308 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.11 7 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.02 0.57 8 1 -0.03 0.08 0.23 -0.20 -0.02 0.31 0.18 -0.01 -0.38 9 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 10 1 -0.21 0.06 0.17 -0.24 -0.03 0.55 -0.14 -0.01 0.27 11 1 0.10 -0.15 -0.28 0.18 0.08 -0.27 0.23 0.02 -0.43 12 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 13 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 15 1 0.22 0.44 -0.03 -0.09 -0.31 -0.05 -0.01 -0.05 -0.02 16 1 -0.34 -0.13 -0.20 0.20 0.10 0.17 0.04 0.01 0.02 17 6 -0.03 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.25 0.29 -0.08 0.07 -0.01 -0.05 -0.01 -0.06 0.08 19 1 0.31 0.03 0.13 -0.04 0.00 -0.01 -0.06 -0.01 0.03 28 29 30 A A A Frequencies -- 1033.2110 1064.7770 1107.1568 Red. masses -- 1.3687 1.2873 1.7885 Frc consts -- 0.8609 0.8599 1.2917 IR Inten -- 121.2744 21.4377 3.8968 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.16 0.02 2 6 -0.01 0.01 0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 0.01 -0.05 0.00 0.00 0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.03 -0.01 5 6 0.01 -0.01 0.00 0.01 -0.02 0.01 -0.01 -0.06 0.00 6 6 0.00 0.01 0.00 0.01 0.00 0.00 0.10 -0.13 0.05 7 1 0.00 -0.02 0.04 0.00 0.01 0.00 -0.07 0.29 -0.03 8 1 0.07 0.02 -0.08 -0.01 0.00 -0.01 -0.54 -0.06 -0.28 9 6 -0.01 -0.02 -0.01 -0.08 0.01 0.08 0.01 -0.01 0.01 10 1 0.03 -0.01 0.00 0.03 -0.01 -0.02 -0.49 -0.16 -0.27 11 1 0.01 0.02 0.00 0.01 0.04 0.01 0.03 -0.34 0.02 12 8 -0.03 0.05 0.01 -0.03 0.03 0.02 0.00 0.00 0.00 13 16 -0.02 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 14 8 0.06 -0.02 0.02 0.05 -0.02 0.02 -0.01 0.00 0.00 15 1 0.03 -0.01 -0.04 0.46 -0.17 -0.56 0.02 0.05 0.01 16 1 0.02 -0.03 -0.06 0.38 -0.10 -0.48 -0.05 -0.02 -0.02 17 6 -0.08 -0.01 0.09 0.01 0.01 -0.02 0.00 0.02 0.01 18 1 0.43 0.20 -0.56 -0.07 -0.04 0.10 0.06 -0.03 -0.02 19 1 0.32 0.09 -0.55 -0.08 -0.01 0.08 -0.05 0.00 -0.04 31 32 33 A A A Frequencies -- 1167.3321 1178.6035 1194.5512 Red. masses -- 1.3685 10.5325 1.0588 Frc consts -- 1.0987 8.6202 0.8902 IR Inten -- 13.2446 272.0981 2.0721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.02 -0.03 0.03 -0.01 5 6 0.01 -0.07 0.01 0.01 0.04 0.00 0.01 0.01 0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 -0.33 0.46 -0.17 0.15 -0.22 0.08 0.35 -0.49 0.18 8 1 0.29 0.01 0.15 -0.11 -0.01 -0.07 -0.24 -0.07 -0.12 9 6 0.00 -0.05 0.01 -0.04 0.06 0.07 0.01 0.00 0.00 10 1 -0.28 -0.12 -0.15 0.18 0.07 0.10 -0.27 -0.04 -0.14 11 1 0.14 0.53 0.07 -0.05 -0.17 -0.02 0.16 0.63 0.08 12 8 0.00 0.01 0.00 -0.10 0.27 0.02 0.00 0.00 0.00 13 16 0.02 -0.01 0.00 0.28 -0.23 0.06 0.00 0.00 0.00 14 8 -0.03 0.01 -0.01 -0.45 0.18 -0.15 0.00 0.00 0.00 15 1 0.02 0.05 -0.01 0.24 -0.10 -0.28 0.00 0.04 0.01 16 1 -0.16 -0.07 -0.08 0.21 0.01 -0.18 -0.03 0.00 0.00 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.01 0.01 0.00 18 1 -0.04 0.05 -0.01 0.11 0.10 -0.18 0.03 -0.03 0.01 19 1 0.18 0.01 0.07 -0.04 0.00 -0.23 -0.02 -0.01 0.00 34 35 36 A A A Frequencies -- 1271.9366 1304.1137 1321.4527 Red. masses -- 1.3216 1.1484 1.1995 Frc consts -- 1.2598 1.1507 1.2341 IR Inten -- 1.0830 26.9363 24.3794 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.01 0.02 0.01 2 6 -0.01 0.03 0.00 0.03 0.02 0.01 0.02 0.04 0.01 3 6 -0.05 -0.10 -0.03 0.04 -0.03 0.02 -0.03 -0.05 -0.02 4 6 0.06 -0.07 0.03 0.03 -0.05 0.02 -0.05 -0.03 -0.02 5 6 0.01 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 7 1 0.06 -0.05 0.03 -0.13 0.15 -0.06 -0.07 0.13 -0.03 8 1 0.61 0.17 0.31 -0.06 -0.01 -0.03 0.08 0.05 0.04 9 6 0.00 0.03 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 10 1 -0.56 -0.09 -0.29 -0.11 0.00 -0.06 0.21 0.04 0.11 11 1 -0.04 -0.08 -0.02 0.03 0.16 0.02 0.08 0.21 0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.08 -0.01 0.02 0.11 0.01 0.13 0.60 0.00 16 1 0.10 0.04 0.03 0.16 0.04 0.10 0.51 0.12 0.33 17 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.01 0.00 18 1 0.10 -0.13 0.01 -0.31 0.51 -0.09 0.11 -0.18 0.02 19 1 -0.05 0.01 0.00 -0.57 -0.14 -0.36 0.11 0.04 0.08 37 38 39 A A A Frequencies -- 1360.6599 1382.3083 1450.1883 Red. masses -- 1.9320 1.9682 6.5064 Frc consts -- 2.1074 2.2158 8.0619 IR Inten -- 7.3094 15.6066 12.2457 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.01 0.19 0.01 2 6 -0.08 -0.09 -0.05 -0.06 -0.01 -0.03 -0.18 -0.14 -0.10 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.12 0.34 0.07 4 6 -0.08 0.06 -0.05 -0.08 0.07 -0.04 0.24 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.02 -0.23 0.07 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.06 -0.18 0.03 7 1 0.27 -0.37 0.14 0.14 -0.10 0.07 0.28 -0.25 0.14 8 1 0.20 0.00 0.10 0.45 0.12 0.23 0.08 -0.02 0.04 9 6 -0.05 -0.08 -0.02 0.06 0.05 0.04 -0.05 0.00 -0.03 10 1 -0.14 -0.09 -0.07 0.48 0.09 0.25 0.03 0.05 0.02 11 1 -0.09 -0.42 -0.05 0.09 0.13 0.05 0.17 0.39 0.09 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 0.44 -0.02 0.01 -0.19 0.01 -0.03 -0.11 -0.01 16 1 0.27 0.02 0.20 -0.28 -0.02 -0.17 0.22 0.01 0.09 17 6 0.05 -0.04 0.02 0.08 -0.02 0.04 -0.06 -0.01 -0.03 18 1 -0.13 0.23 -0.02 -0.04 0.18 -0.03 -0.05 0.03 0.00 19 1 -0.11 -0.07 -0.09 -0.25 -0.10 -0.16 0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1564.7251 1645.9859 1655.6271 Red. masses -- 8.2076 9.6404 9.8397 Frc consts -- 11.8397 15.3886 15.8911 IR Inten -- 133.8533 91.5614 39.0979 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 0.05 -0.07 0.02 0.33 -0.24 0.17 2 6 -0.16 0.04 -0.07 -0.13 0.02 -0.06 -0.29 0.14 -0.15 3 6 0.26 -0.26 0.11 0.39 -0.12 0.17 -0.32 0.09 -0.14 4 6 0.27 0.40 0.11 -0.35 -0.23 -0.15 0.02 -0.02 0.01 5 6 -0.15 -0.08 -0.07 -0.12 -0.16 -0.06 -0.23 -0.22 -0.12 6 6 0.06 0.06 0.03 0.16 0.22 0.08 0.17 0.32 0.09 7 1 0.08 -0.01 0.03 0.10 -0.10 0.05 0.17 0.05 0.09 8 1 0.21 0.10 0.09 0.09 0.07 0.04 -0.11 0.15 -0.05 9 6 -0.16 -0.25 -0.13 0.25 0.24 0.11 0.01 0.01 0.01 10 1 0.24 0.02 0.11 -0.05 -0.12 -0.02 0.01 -0.16 0.01 11 1 0.07 0.09 0.03 0.10 -0.06 0.06 0.15 0.11 0.08 12 8 -0.05 0.06 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 13 16 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.24 0.08 0.05 0.18 -0.07 0.09 0.02 0.00 0.01 16 1 -0.08 -0.18 0.03 -0.08 0.15 -0.08 0.03 0.01 0.00 17 6 -0.16 0.13 -0.12 -0.28 0.12 -0.13 0.26 -0.10 0.12 18 1 -0.13 -0.17 0.13 -0.13 -0.13 -0.03 0.14 0.11 0.06 19 1 -0.14 0.08 0.04 0.00 0.16 0.04 0.00 -0.14 -0.04 43 44 45 A A A Frequencies -- 1732.7016 2707.1590 2713.3028 Red. masses -- 9.6215 1.0964 1.0941 Frc consts -- 17.0192 4.7341 4.7459 IR Inten -- 51.7254 37.1142 58.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.15 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.40 0.08 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.23 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.27 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.27 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 1 0.04 0.18 0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 9 6 0.01 0.02 0.01 -0.05 0.06 -0.05 0.00 0.00 0.00 10 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.01 0.00 11 1 -0.08 0.25 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.01 -0.01 0.58 -0.10 0.51 -0.02 0.00 -0.02 16 1 -0.01 0.02 0.00 0.02 -0.60 0.13 0.00 0.02 -0.01 17 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.03 0.07 0.04 18 1 -0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.50 -0.38 -0.53 19 1 0.00 0.02 0.00 0.01 -0.02 0.00 0.16 -0.53 0.02 46 47 48 A A A Frequencies -- 2744.3118 2747.2342 2757.0314 Red. masses -- 1.0704 1.0698 1.0718 Frc consts -- 4.7496 4.7570 4.8000 IR Inten -- 61.2891 47.2611 66.1580 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.35 -0.31 -0.18 0.47 0.42 0.24 0.24 0.22 0.12 8 1 -0.07 0.34 -0.03 0.07 -0.36 0.03 -0.15 0.75 -0.07 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 10 1 -0.11 0.68 -0.06 -0.10 0.62 -0.05 -0.02 0.10 -0.01 11 1 0.31 -0.10 0.16 0.06 -0.02 0.03 -0.40 0.13 -0.21 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.01 -0.03 -0.05 0.01 -0.04 -0.07 0.02 -0.07 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.12 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.05 0.06 19 1 -0.01 0.02 0.00 0.00 -0.01 0.00 0.02 -0.09 0.00 49 50 51 A A A Frequencies -- 2759.7703 2766.1166 2778.5482 Red. masses -- 1.0551 1.0764 1.0542 Frc consts -- 4.7348 4.8525 4.7952 IR Inten -- 219.9922 195.0143 129.1406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 -0.05 0.01 -0.03 0.01 0.00 0.00 7 1 0.13 0.12 0.07 0.24 0.22 0.12 -0.07 -0.06 -0.03 8 1 -0.04 0.19 -0.02 -0.05 0.27 -0.03 0.03 -0.14 0.01 9 6 -0.03 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.05 -0.30 0.03 -0.01 0.06 -0.01 11 1 0.11 -0.03 0.06 0.67 -0.22 0.34 -0.08 0.02 -0.04 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.43 -0.11 0.38 -0.09 0.02 -0.08 0.07 -0.02 0.06 16 1 -0.06 0.72 -0.19 0.01 -0.17 0.04 -0.01 0.13 -0.03 17 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.04 -0.03 18 1 -0.02 -0.03 -0.03 0.07 0.07 0.08 0.31 0.28 0.34 19 1 -0.02 0.09 0.00 0.04 -0.16 0.00 0.19 -0.77 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 898.145012613.869543046.46998 X 0.99981 0.00213 0.01940 Y -0.00222 0.99999 0.00455 Z -0.01939 -0.00459 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09644 0.03314 0.02843 Rotational constants (GHZ): 2.00941 0.69045 0.59240 1 imaginary frequencies ignored. Zero-point vibrational energy 346239.6 (Joules/Mol) 82.75324 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 97.57 139.06 157.40 223.26 307.83 (Kelvin) 346.77 418.00 431.18 503.51 604.70 630.71 646.83 705.83 803.81 1020.89 1037.63 1072.75 1170.56 1183.75 1226.26 1274.35 1290.66 1359.74 1375.24 1384.64 1417.55 1486.56 1531.97 1592.95 1679.53 1695.75 1718.69 1830.03 1876.33 1901.27 1957.68 1988.83 2086.49 2251.29 2368.20 2382.08 2492.97 3894.99 3903.83 3948.45 3952.65 3966.75 3970.69 3979.82 3997.71 Zero-point correction= 0.131876 (Hartree/Particle) Thermal correction to Energy= 0.142104 Thermal correction to Enthalpy= 0.143049 Thermal correction to Gibbs Free Energy= 0.095795 Sum of electronic and zero-point Energies= 0.128326 Sum of electronic and thermal Energies= 0.138555 Sum of electronic and thermal Enthalpies= 0.139499 Sum of electronic and thermal Free Energies= 0.092246 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.172 38.225 99.453 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.394 32.263 27.840 Vibration 1 0.598 1.970 4.216 Vibration 2 0.603 1.952 3.521 Vibration 3 0.606 1.942 3.280 Vibration 4 0.620 1.897 2.608 Vibration 5 0.644 1.820 2.010 Vibration 6 0.658 1.778 1.795 Vibration 7 0.686 1.691 1.471 Vibration 8 0.692 1.674 1.419 Vibration 9 0.727 1.575 1.166 Vibration 10 0.783 1.426 0.891 Vibration 11 0.799 1.387 0.832 Vibration 12 0.808 1.362 0.797 Vibration 13 0.846 1.271 0.682 Vibration 14 0.914 1.121 0.526 Q Log10(Q) Ln(Q) Total Bot 0.865732D-44 -44.062617 -101.457924 Total V=0 0.394329D+17 16.595858 38.213376 Vib (Bot) 0.105635D-57 -57.976191 -133.495113 Vib (Bot) 1 0.304228D+01 0.483200 1.112609 Vib (Bot) 2 0.212474D+01 0.327306 0.753650 Vib (Bot) 3 0.187236D+01 0.272390 0.627202 Vib (Bot) 4 0.130473D+01 0.115522 0.266000 Vib (Bot) 5 0.926820D+00 -0.033005 -0.075996 Vib (Bot) 6 0.813186D+00 -0.089810 -0.206795 Vib (Bot) 7 0.658043D+00 -0.181746 -0.418484 Vib (Bot) 8 0.634705D+00 -0.197428 -0.454595 Vib (Bot) 9 0.527218D+00 -0.278010 -0.640141 Vib (Bot) 10 0.417694D+00 -0.379142 -0.873006 Vib (Bot) 11 0.394862D+00 -0.403555 -0.929219 Vib (Bot) 12 0.381578D+00 -0.418417 -0.963440 Vib (Bot) 13 0.337808D+00 -0.471330 -1.085277 Vib (Bot) 14 0.278555D+00 -0.555089 -1.278139 Vib (V=0) 0.481154D+03 2.682284 6.176188 Vib (V=0) 1 0.358310D+01 0.554259 1.276228 Vib (V=0) 2 0.268278D+01 0.428585 0.986853 Vib (V=0) 3 0.243798D+01 0.387029 0.891168 Vib (V=0) 4 0.189726D+01 0.278127 0.640410 Vib (V=0) 5 0.155309D+01 0.191196 0.440246 Vib (V=0) 6 0.145461D+01 0.162745 0.374735 Vib (V=0) 7 0.132645D+01 0.122691 0.282507 Vib (V=0) 8 0.130799D+01 0.116605 0.268493 Vib (V=0) 9 0.122661D+01 0.088706 0.204253 Vib (V=0) 10 0.115151D+01 0.061269 0.141076 Vib (V=0) 11 0.113712D+01 0.055804 0.128495 Vib (V=0) 12 0.112897D+01 0.052682 0.121305 Vib (V=0) 13 0.110342D+01 0.042740 0.098414 Vib (V=0) 14 0.107236D+01 0.030340 0.069859 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957326D+06 5.981060 13.771900 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023453 -0.000020278 -0.000001942 2 6 -0.000014860 -0.000013500 -0.000003749 3 6 0.000011612 0.000010912 -0.000003155 4 6 0.000006612 0.000002027 0.000008764 5 6 -0.000007692 -0.000020554 -0.000000778 6 6 -0.000013485 0.000027530 0.000002908 7 1 -0.000005619 0.000007206 0.000002209 8 1 0.000006539 0.000007799 0.000000911 9 6 -0.000109389 0.000015431 0.000132089 10 1 0.000007825 0.000006745 0.000001363 11 1 0.000004869 -0.000007630 -0.000002398 12 8 0.000049858 0.000010284 -0.000230348 13 16 -0.000252074 -0.001753909 0.002927130 14 8 -0.000053851 0.000002887 0.000000082 15 1 0.000039730 0.000002077 0.000081930 16 1 0.000003864 -0.000010966 0.000005727 17 6 0.000317812 0.001769358 -0.002874769 18 1 -0.000020190 -0.000023867 -0.000048390 19 1 0.000004987 -0.000011551 0.000002417 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927130 RMS 0.000639456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002484065 RMS 0.000301266 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 --- 0.00636 0.00840 0.00880 0.01098 0.01348 Eigenvalues --- 0.01468 0.01915 0.02156 0.02287 0.02335 Eigenvalues --- 0.02635 0.02767 0.02983 0.03056 0.03218 Eigenvalues --- 0.03926 0.04908 0.06081 0.06598 0.07573 Eigenvalues --- 0.09068 0.09754 0.10304 0.10945 0.11075 Eigenvalues --- 0.11172 0.13554 0.14653 0.14824 0.15027 Eigenvalues --- 0.16456 0.24474 0.26079 0.26198 0.26259 Eigenvalues --- 0.27308 0.27548 0.27800 0.28050 0.32487 Eigenvalues --- 0.35815 0.39918 0.42423 0.44797 0.51379 Eigenvalues --- 0.61548 0.63345 0.63916 0.708981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Angle between quadratic step and forces= 53.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054971 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55977 0.00000 0.00000 -0.00003 -0.00003 2.55974 R2 2.73480 0.00002 0.00000 0.00007 0.00007 2.73487 R3 2.05995 0.00000 0.00000 -0.00002 -0.00002 2.05993 R4 2.76121 0.00001 0.00000 0.00002 0.00002 2.76124 R5 2.05810 0.00000 0.00000 -0.00002 -0.00002 2.05808 R6 2.75413 -0.00010 0.00000 -0.00006 -0.00006 2.75407 R7 2.59146 0.00004 0.00000 -0.00002 -0.00002 2.59144 R8 2.75303 -0.00001 0.00000 -0.00001 -0.00001 2.75302 R9 2.59762 -0.00015 0.00000 0.00004 0.00004 2.59766 R10 2.56049 -0.00001 0.00000 -0.00002 -0.00002 2.56047 R11 2.06087 0.00000 0.00000 0.00001 0.00001 2.06088 R12 2.05502 0.00000 0.00000 -0.00002 -0.00002 2.05500 R13 3.81423 -0.00005 0.00000 0.00000 0.00000 3.81423 R14 2.04920 0.00001 0.00000 0.00023 0.00023 2.04942 R15 2.04907 -0.00001 0.00000 -0.00006 -0.00006 2.04900 R16 2.75163 0.00007 0.00000 0.00011 0.00011 2.75174 R17 4.14862 0.00020 0.00000 0.00297 0.00297 4.15159 R18 2.69573 -0.00005 0.00000 -0.00009 -0.00009 2.69564 R19 4.53534 -0.00248 0.00000 0.00000 0.00000 4.53534 R20 4.81200 -0.00075 0.00000 -0.00143 -0.00143 4.81057 R21 2.04745 -0.00001 0.00000 -0.00018 -0.00018 2.04727 R22 2.04347 0.00001 0.00000 0.00006 0.00006 2.04353 A1 2.10864 0.00000 0.00000 0.00000 0.00000 2.10864 A2 2.12071 0.00001 0.00000 0.00009 0.00009 2.12080 A3 2.05384 -0.00001 0.00000 -0.00009 -0.00009 2.05374 A4 2.12226 0.00000 0.00000 -0.00003 -0.00003 2.12222 A5 2.11851 0.00001 0.00000 0.00011 0.00011 2.11862 A6 2.04224 -0.00001 0.00000 -0.00008 -0.00008 2.04216 A7 2.05037 -0.00003 0.00000 0.00004 0.00004 2.05042 A8 2.10278 0.00000 0.00000 0.00000 0.00000 2.10279 A9 2.12359 0.00004 0.00000 -0.00005 -0.00005 2.12354 A10 2.06415 0.00007 0.00000 -0.00001 -0.00001 2.06414 A11 2.10757 -0.00017 0.00000 -0.00009 -0.00009 2.10748 A12 2.10295 0.00009 0.00000 0.00009 0.00009 2.10303 A13 2.12349 -0.00003 0.00000 0.00000 0.00000 2.12349 A14 2.04329 0.00000 0.00000 -0.00010 -0.00010 2.04320 A15 2.11633 0.00002 0.00000 0.00010 0.00010 2.11643 A16 2.09699 -0.00002 0.00000 0.00000 0.00000 2.09698 A17 2.05931 0.00000 0.00000 -0.00009 -0.00009 2.05923 A18 2.12688 0.00002 0.00000 0.00009 0.00009 2.12698 A19 2.15951 0.00006 0.00000 -0.00030 -0.00030 2.15921 A20 2.12794 0.00001 0.00000 0.00006 0.00006 2.12800 A21 1.98052 -0.00004 0.00000 0.00009 0.00009 1.98061 A22 1.88004 -0.00012 0.00000 -0.00077 -0.00077 1.87927 A23 2.25204 -0.00009 0.00000 -0.00011 -0.00011 2.25193 A24 1.53742 0.00007 0.00000 0.00048 0.00048 1.53790 A25 1.49654 -0.00013 0.00000 -0.00023 -0.00023 1.49631 A26 1.15537 -0.00011 0.00000 -0.00128 -0.00128 1.15409 A27 2.15125 0.00007 0.00000 0.00018 0.00018 2.15143 A28 2.12872 -0.00008 0.00000 -0.00008 -0.00008 2.12865 A29 1.95012 -0.00006 0.00000 -0.00003 -0.00003 1.95009 A30 1.21964 -0.00088 0.00000 0.00064 0.00064 1.22028 D1 0.02044 0.00001 0.00000 -0.00001 -0.00001 0.02043 D2 3.14115 -0.00001 0.00000 0.00004 0.00004 3.14119 D3 -3.12212 0.00001 0.00000 0.00001 0.00001 -3.12211 D4 -0.00141 -0.00001 0.00000 0.00005 0.00005 -0.00135 D5 -0.00458 0.00001 0.00000 -0.00018 -0.00018 -0.00476 D6 3.13535 -0.00001 0.00000 -0.00021 -0.00021 3.13514 D7 3.13795 0.00001 0.00000 -0.00020 -0.00020 3.13775 D8 -0.00532 -0.00001 0.00000 -0.00022 -0.00022 -0.00554 D9 -0.00973 -0.00002 0.00000 0.00035 0.00035 -0.00937 D10 -3.03167 -0.00005 0.00000 0.00039 0.00039 -3.03128 D11 -3.13131 0.00000 0.00000 0.00031 0.00031 -3.13100 D12 0.12993 -0.00003 0.00000 0.00035 0.00035 0.13028 D13 -0.01556 0.00001 0.00000 -0.00051 -0.00051 -0.01607 D14 -3.01794 0.00011 0.00000 -0.00045 -0.00045 -3.01840 D15 3.00486 0.00004 0.00000 -0.00054 -0.00054 3.00432 D16 0.00248 0.00013 0.00000 -0.00049 -0.00049 0.00200 D17 -2.78436 0.00022 0.00000 -0.00040 -0.00040 -2.78477 D18 -0.01577 -0.00001 0.00000 -0.00013 -0.00013 -0.01590 D19 0.48198 0.00020 0.00000 -0.00037 -0.00037 0.48161 D20 -3.03260 -0.00003 0.00000 -0.00010 -0.00010 -3.03270 D21 0.03167 0.00001 0.00000 0.00035 0.00035 0.03201 D22 -3.12214 0.00003 0.00000 0.00033 0.00033 -3.12181 D23 3.03443 -0.00011 0.00000 0.00028 0.00028 3.03470 D24 -0.11937 -0.00009 0.00000 0.00025 0.00025 -0.11912 D25 -0.43369 0.00003 0.00000 -0.00090 -0.00090 -0.43459 D26 2.90675 -0.00018 0.00000 0.00004 0.00004 2.90679 D27 2.85021 0.00013 0.00000 -0.00083 -0.00083 2.84938 D28 -0.09253 -0.00008 0.00000 0.00011 0.00011 -0.09243 D29 -0.02192 -0.00002 0.00000 0.00000 0.00000 -0.02192 D30 3.12141 0.00000 0.00000 0.00003 0.00003 3.12144 D31 3.13239 -0.00004 0.00000 0.00003 0.00003 3.13242 D32 -0.00747 -0.00002 0.00000 0.00005 0.00005 -0.00741 D33 1.64918 -0.00049 0.00000 0.00070 0.00070 1.64988 D34 -1.67624 -0.00029 0.00000 -0.00016 -0.00016 -1.67641 D35 -1.30631 -0.00012 0.00000 0.00004 0.00004 -1.30626 D36 0.14156 -0.00022 0.00000 0.00016 0.00016 0.14171 D37 -2.20079 0.00000 0.00000 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 12:57:01 2017.