Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4920. 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 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- Regio TS OPT2 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.802 -0.71 1.40688 C 0.81415 0.71344 1.40841 C 1.35637 1.36923 0.33808 C 2.41969 0.75118 -0.49926 C 2.40783 -0.77081 -0.49921 C 1.32957 -1.37209 0.33212 H 1.21981 2.45646 0.21721 H 2.35619 1.13371 -1.55286 H 2.34495 -1.15218 -1.5532 H 1.17916 -2.45787 0.21296 H 0.22497 -1.23936 2.18075 H 0.24514 1.25053 2.18293 H 3.38791 -1.14422 -0.0872 H 3.40814 1.1092 -0.09354 C -1.46649 1.14204 -0.24998 C -0.29872 0.68868 -1.06032 C -0.30105 -0.69253 -1.05532 C -1.47382 -1.13456 -0.24383 H 0.20977 1.36653 -1.7477 H 0.19596 -1.37519 -1.74709 O -2.15428 0.00677 0.22544 O -1.94894 -2.21524 0.06255 O -1.93543 2.22657 0.0523 Add virtual bond connecting atoms C16 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.24D+00. Add virtual bond connecting atoms H19 and H8 Dist= 4.10D+00. Add virtual bond connecting atoms H20 and H9 Dist= 4.10D+00. The following ModRedundant input section has been read: B 6 17 D B 3 16 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 estimate D2E/DX2 ! ! R2 R(1,6) 1.3681 estimate D2E/DX2 ! ! R3 R(1,11) 1.1009 estimate D2E/DX2 ! ! R4 R(2,3) 1.3674 estimate D2E/DX2 ! ! R5 R(2,12) 1.101 estimate D2E/DX2 ! ! R6 R(3,4) 1.4879 estimate D2E/DX2 ! ! R7 R(3,7) 1.1024 estimate D2E/DX2 ! ! R8 R(3,16) 2.2711 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.522 estimate D2E/DX2 ! ! R10 R(4,8) 1.1227 estimate D2E/DX2 ! ! R11 R(4,14) 1.1269 estimate D2E/DX2 ! ! R12 R(5,6) 1.4884 estimate D2E/DX2 ! ! R13 R(5,9) 1.1226 estimate D2E/DX2 ! ! R14 R(5,13) 1.1268 estimate D2E/DX2 ! ! R15 R(6,10) 1.1026 estimate D2E/DX2 ! ! R16 R(6,17) 2.2463 calc D2E/DXDY, step= 0.0026 ! ! R17 R(8,19) 2.1678 estimate D2E/DX2 ! ! R18 R(9,20) 2.1692 estimate D2E/DX2 ! ! R19 R(15,16) 1.4919 estimate D2E/DX2 ! ! R20 R(15,21) 1.4099 estimate D2E/DX2 ! ! R21 R(15,23) 1.2196 estimate D2E/DX2 ! ! R22 R(16,17) 1.3812 estimate D2E/DX2 ! ! R23 R(16,19) 1.0911 estimate D2E/DX2 ! ! R24 R(17,18) 1.4931 estimate D2E/DX2 ! ! R25 R(17,20) 1.0916 estimate D2E/DX2 ! ! R26 R(18,21) 1.4092 estimate D2E/DX2 ! ! R27 R(18,22) 1.2196 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.7814 estimate D2E/DX2 ! ! A2 A(2,1,11) 118.9816 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.4402 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.8247 estimate D2E/DX2 ! ! A5 A(1,2,12) 118.9572 estimate D2E/DX2 ! ! A6 A(3,2,12) 121.4434 estimate D2E/DX2 ! ! A7 A(2,3,4) 121.6476 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.6442 estimate D2E/DX2 ! ! A9 A(2,3,16) 92.8248 estimate D2E/DX2 ! ! A10 A(4,3,7) 115.8799 estimate D2E/DX2 ! ! A11 A(4,3,16) 92.8557 estimate D2E/DX2 ! ! A12 A(7,3,16) 97.917 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.1914 estimate D2E/DX2 ! ! A14 A(3,4,8) 110.2538 estimate D2E/DX2 ! ! A15 A(3,4,14) 106.9945 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.8956 estimate D2E/DX2 ! ! A17 A(5,4,14) 108.9376 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.2151 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.182 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.8833 estimate D2E/DX2 ! ! A21 A(4,5,13) 108.9417 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.2785 estimate D2E/DX2 ! ! A23 A(6,5,13) 106.9779 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.2256 estimate D2E/DX2 ! ! A25 A(1,6,5) 121.5085 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.5874 estimate D2E/DX2 ! ! A27 A(1,6,17) 93.3761 estimate D2E/DX2 ! ! A28 A(5,6,10) 115.8663 estimate D2E/DX2 ! ! A29 A(5,6,17) 93.3641 estimate D2E/DX2 ! ! A30 A(10,6,17) 97.5931 estimate D2E/DX2 ! ! A31 A(4,8,19) 100.1923 estimate D2E/DX2 ! ! A32 A(5,9,20) 100.0395 estimate D2E/DX2 ! ! A33 A(16,15,21) 108.6807 estimate D2E/DX2 ! ! A34 A(16,15,23) 134.8933 estimate D2E/DX2 ! ! A35 A(21,15,23) 116.4145 estimate D2E/DX2 ! ! A36 A(3,16,15) 98.3328 estimate D2E/DX2 ! ! A37 A(3,16,17) 107.3766 estimate D2E/DX2 ! ! A38 A(3,16,19) 82.0748 estimate D2E/DX2 ! ! A39 A(15,16,17) 107.4931 estimate D2E/DX2 ! ! A40 A(15,16,19) 121.2088 estimate D2E/DX2 ! ! A41 A(17,16,19) 128.631 estimate D2E/DX2 ! ! A42 A(6,17,16) 107.6702 estimate D2E/DX2 ! ! A43 A(6,17,18) 98.3326 estimate D2E/DX2 ! ! A44 A(6,17,20) 82.6298 estimate D2E/DX2 ! ! A45 A(16,17,18) 107.418 estimate D2E/DX2 ! ! A46 A(16,17,20) 128.4859 estimate D2E/DX2 ! ! A47 A(18,17,20) 121.1245 estimate D2E/DX2 ! ! A48 A(17,18,21) 108.6923 estimate D2E/DX2 ! ! A49 A(17,18,22) 134.8175 estimate D2E/DX2 ! ! A50 A(21,18,22) 116.4796 estimate D2E/DX2 ! ! A51 A(8,19,16) 109.7605 estimate D2E/DX2 ! ! A52 A(9,20,17) 109.2758 estimate D2E/DX2 ! ! A53 A(15,21,18) 107.7157 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2097 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 169.8592 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -170.1383 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0694 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 27.7693 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.1373 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -68.2643 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -162.5597 estimate D2E/DX2 ! ! D9 D(11,1,6,10) 0.5336 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 101.4067 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -27.2824 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 168.7491 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 67.8241 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 162.9054 estimate D2E/DX2 ! ! D15 D(12,2,3,7) -1.0631 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -101.9881 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 26.0375 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 150.3303 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -94.5815 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -169.275 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -44.9821 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 70.106 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -69.0518 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 55.241 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 170.3292 estimate D2E/DX2 ! ! D26 D(2,3,16,15) 52.8396 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -58.5163 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 173.3934 estimate D2E/DX2 ! ! D29 D(4,3,16,15) 174.7402 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 63.3842 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -64.706 estimate D2E/DX2 ! ! D32 D(7,3,16,15) -68.6334 estimate D2E/DX2 ! ! D33 D(7,3,16,17) -179.9894 estimate D2E/DX2 ! ! D34 D(7,3,16,19) 51.9204 estimate D2E/DX2 ! ! D35 D(3,4,5,6) 0.3421 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 124.8423 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -119.1645 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -124.142 estimate D2E/DX2 ! ! D39 D(8,4,5,9) 0.3581 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 116.3514 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 119.873 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -115.6269 estimate D2E/DX2 ! ! D43 D(14,4,5,13) 0.3663 estimate D2E/DX2 ! ! D44 D(3,4,8,19) -34.2872 estimate D2E/DX2 ! ! D45 D(5,4,8,19) 92.444 estimate D2E/DX2 ! ! D46 D(14,4,8,19) -149.8663 estimate D2E/DX2 ! ! D47 D(4,5,6,1) -26.6742 estimate D2E/DX2 ! ! D48 D(4,5,6,10) 169.4798 estimate D2E/DX2 ! ! D49 D(4,5,6,17) 69.3661 estimate D2E/DX2 ! ! D50 D(9,5,6,1) -150.9634 estimate D2E/DX2 ! ! D51 D(9,5,6,10) 45.1907 estimate D2E/DX2 ! ! D52 D(9,5,6,17) -54.9231 estimate D2E/DX2 ! ! D53 D(13,5,6,1) 93.9325 estimate D2E/DX2 ! ! D54 D(13,5,6,10) -69.9134 estimate D2E/DX2 ! ! D55 D(13,5,6,17) -170.0272 estimate D2E/DX2 ! ! D56 D(4,5,9,20) -93.172 estimate D2E/DX2 ! ! D57 D(6,5,9,20) 33.556 estimate D2E/DX2 ! ! D58 D(13,5,9,20) 149.1338 estimate D2E/DX2 ! ! D59 D(1,6,17,16) 58.4055 estimate D2E/DX2 ! ! D60 D(1,6,17,18) -52.9512 estimate D2E/DX2 ! ! D61 D(1,6,17,20) -173.47 estimate D2E/DX2 ! ! D62 D(5,6,17,16) -63.4585 estimate D2E/DX2 ! ! D63 D(5,6,17,18) -174.8152 estimate D2E/DX2 ! ! D64 D(5,6,17,20) 64.666 estimate D2E/DX2 ! ! D65 D(10,6,17,16) 179.8795 estimate D2E/DX2 ! ! D66 D(10,6,17,18) 68.5227 estimate D2E/DX2 ! ! D67 D(10,6,17,20) -51.9961 estimate D2E/DX2 ! ! D68 D(4,8,19,16) -25.4544 estimate D2E/DX2 ! ! D69 D(5,9,20,17) 25.4241 estimate D2E/DX2 ! ! D70 D(21,15,16,3) -111.4479 estimate D2E/DX2 ! ! D71 D(21,15,16,17) -0.1858 estimate D2E/DX2 ! ! D72 D(21,15,16,19) 162.807 estimate D2E/DX2 ! ! D73 D(23,15,16,3) 69.8774 estimate D2E/DX2 ! ! D74 D(23,15,16,17) -178.8605 estimate D2E/DX2 ! ! D75 D(23,15,16,19) -15.8677 estimate D2E/DX2 ! ! D76 D(16,15,21,18) 0.1425 estimate D2E/DX2 ! ! D77 D(23,15,21,18) 179.0942 estimate D2E/DX2 ! ! D78 D(3,16,17,6) 0.0596 estimate D2E/DX2 ! ! D79 D(3,16,17,18) 105.091 estimate D2E/DX2 ! ! D80 D(3,16,17,20) -94.6022 estimate D2E/DX2 ! ! D81 D(15,16,17,6) -104.8824 estimate D2E/DX2 ! ! D82 D(15,16,17,18) 0.149 estimate D2E/DX2 ! ! D83 D(15,16,17,20) 160.4557 estimate D2E/DX2 ! ! D84 D(19,16,17,6) 93.7949 estimate D2E/DX2 ! ! D85 D(19,16,17,18) -161.1737 estimate D2E/DX2 ! ! D86 D(19,16,17,20) -0.867 estimate D2E/DX2 ! ! D87 D(3,16,19,8) 41.5006 estimate D2E/DX2 ! ! D88 D(15,16,19,8) 136.4767 estimate D2E/DX2 ! ! D89 D(17,16,19,8) -64.446 estimate D2E/DX2 ! ! D90 D(6,17,18,21) 111.4939 estimate D2E/DX2 ! ! D91 D(6,17,18,22) -69.78 estimate D2E/DX2 ! ! D92 D(16,17,18,21) -0.0658 estimate D2E/DX2 ! ! D93 D(16,17,18,22) 178.6603 estimate D2E/DX2 ! ! D94 D(20,17,18,21) -162.1189 estimate D2E/DX2 ! ! D95 D(20,17,18,22) 16.6072 estimate D2E/DX2 ! ! D96 D(6,17,20,9) -41.5201 estimate D2E/DX2 ! ! D97 D(16,17,20,9) 65.2284 estimate D2E/DX2 ! ! D98 D(18,17,20,9) -136.8331 estimate D2E/DX2 ! ! D99 D(17,18,21,15) -0.0515 estimate D2E/DX2 ! ! D100 D(22,18,21,15) -179.0419 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423490 0.000000 3 C 2.402670 1.367352 0.000000 4 C 2.895743 2.493668 1.487883 0.000000 5 C 2.493101 2.895132 2.527127 1.522028 0.000000 6 C 1.368137 2.402806 2.741453 2.527414 1.488387 7 H 3.408272 2.149797 1.102418 2.204774 3.512814 8 H 3.817693 3.365053 2.151920 1.122689 2.177156 9 H 3.367240 3.820340 3.303290 2.176954 1.122630 10 H 2.150059 3.408741 3.833236 3.513419 2.205213 11 H 1.100937 2.181069 3.388244 3.995183 3.488064 12 H 2.180822 1.100961 2.156935 3.488862 3.994602 13 H 3.017903 3.508841 3.259671 2.167894 1.126832 14 H 3.514647 3.023455 2.112749 1.126862 2.167863 15 C 3.364710 2.852238 2.892390 3.913734 4.327979 16 C 3.042196 2.708080 2.271116 2.776413 3.125755 17 C 2.698049 3.048013 2.989886 3.129842 2.766474 18 C 2.843316 3.373396 3.823285 4.333666 3.907003 19 H 3.822834 3.279145 2.380158 2.611709 3.310346 20 H 3.279831 3.834280 3.636801 3.320171 2.610528 21 O 3.263298 3.272666 3.767435 4.690472 4.684285 22 O 3.411841 4.245373 4.883583 5.310388 4.624215 23 O 4.236963 3.418890 3.413597 4.631213 5.305877 6 7 8 9 10 6 C 0.000000 7 H 3.831842 0.000000 8 H 3.299409 2.484782 0.000000 9 H 2.152629 4.174028 2.285910 0.000000 10 H 1.102603 4.914492 4.171675 2.486605 0.000000 11 H 2.157588 4.301657 4.910534 4.294687 2.503492 12 H 3.388150 2.503661 4.292581 4.913333 4.301783 13 H 2.112941 4.214049 2.898544 1.799164 2.587334 14 H 3.264733 2.588526 1.799110 2.893927 4.217378 15 C 3.804945 3.026900 4.038612 4.635608 4.491449 16 C 2.972706 2.657633 2.736636 3.258939 3.702179 17 C 2.246264 3.721347 3.262446 2.731382 2.629824 18 C 2.871774 4.512601 4.639774 4.037043 2.999680 19 H 3.616577 2.463522 2.167783 3.307675 4.405667 20 H 2.368162 4.425862 3.316460 2.169217 2.445537 21 O 3.748305 4.169587 4.977611 4.974914 4.145650 22 O 3.395904 5.647093 5.688507 4.709377 3.141098 23 O 4.867120 3.167900 4.710508 5.684648 5.627651 11 12 13 14 15 11 H 0.000000 12 H 2.489963 0.000000 13 H 3.893177 4.556893 0.000000 14 H 4.562976 3.899601 2.253526 0.000000 15 C 3.800072 2.976656 5.368299 4.877249 0.000000 16 C 3.807376 3.336178 4.230570 3.853871 1.491930 17 C 3.323838 3.815762 3.840529 4.234304 2.317860 18 C 2.962341 3.812166 4.864253 5.374996 2.276625 19 H 4.714190 3.932494 4.377408 3.609990 2.259065 20 H 3.930294 4.726714 3.605153 4.384584 3.367716 21 O 3.322179 3.337043 5.669067 5.679578 1.409937 22 O 3.188262 4.617525 5.445311 6.306713 3.406144 23 O 4.605463 3.201115 6.302353 5.461097 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381221 0.000000 18 C 2.317696 1.493083 0.000000 19 H 1.091115 2.231600 3.369204 0.000000 20 H 2.230682 1.091595 2.259603 2.741761 0.000000 21 O 2.358234 2.358781 1.409217 3.366145 3.365158 22 O 3.523754 2.506762 1.219626 4.556987 2.929340 23 O 2.506360 3.524085 3.405583 2.929426 4.555579 21 22 23 21 O 0.000000 22 O 2.237423 0.000000 23 O 2.237268 4.441847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578247 0.8562857 0.6479870 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4750075559 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.558342848389E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.55655 -1.45692 -1.44572 -1.37191 -1.24054 Alpha occ. eigenvalues -- -1.18887 -1.18670 -0.97177 -0.89779 -0.86339 Alpha occ. eigenvalues -- -0.83454 -0.81769 -0.68335 -0.66130 -0.64518 Alpha occ. eigenvalues -- -0.64459 -0.63123 -0.59982 -0.59192 -0.57240 Alpha occ. eigenvalues -- -0.55496 -0.55011 -0.54582 -0.53147 -0.51978 Alpha occ. eigenvalues -- -0.47607 -0.47208 -0.45692 -0.45549 -0.44339 Alpha occ. eigenvalues -- -0.43340 -0.42666 -0.37676 -0.34341 Alpha virt. eigenvalues -- -0.03864 -0.01662 0.03357 0.05210 0.06440 Alpha virt. eigenvalues -- 0.06621 0.08642 0.10120 0.11608 0.11772 Alpha virt. eigenvalues -- 0.11942 0.13133 0.13784 0.13847 0.14045 Alpha virt. eigenvalues -- 0.14267 0.14708 0.15017 0.15454 0.15507 Alpha virt. eigenvalues -- 0.16333 0.16595 0.18159 0.18671 0.19391 Alpha virt. eigenvalues -- 0.19607 0.22504 0.22818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150191 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118238 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.862303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913376 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862270 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848839 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900388 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900183 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.191861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.184865 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678720 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.818700 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818866 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257561 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257564 Mulliken charges: 1 1 C -0.148621 2 C -0.150191 3 C -0.116127 4 C -0.137018 5 C -0.136687 6 C -0.118238 7 H 0.137697 8 H 0.086820 9 H 0.086624 10 H 0.137730 11 H 0.151226 12 H 0.151161 13 H 0.099612 14 H 0.099817 15 C 0.322090 16 C -0.191861 17 C -0.184865 18 C 0.321280 19 H 0.181300 20 H 0.181134 21 O -0.257758 22 O -0.257561 23 O -0.257564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002605 2 C 0.000970 3 C 0.021570 4 C 0.049619 5 C 0.049548 6 C 0.019492 15 C 0.322090 16 C -0.010561 17 C -0.003731 18 C 0.321280 21 O -0.257758 22 O -0.257561 23 O -0.257564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3936 Y= -0.0305 Z= -2.1787 Tot= 5.8171 N-N= 4.684750075559D+02 E-N=-8.390418210799D+02 KE=-4.712285926127D+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 0.000008931 -0.000005241 0.000000170 2 6 0.000000857 0.000004155 -0.000001597 3 6 0.012647182 0.005189218 0.010689482 4 6 -0.000003245 -0.000012119 0.000009208 5 6 0.000000902 0.000014128 -0.000008948 6 6 0.014181777 -0.005905737 0.012088799 7 1 0.000003503 0.000000317 0.000000297 8 1 0.000004740 -0.000000651 -0.000000409 9 1 0.000000653 0.000001534 -0.000001650 10 1 0.000002376 -0.000003050 -0.000001461 11 1 -0.000004678 0.000002102 0.000000560 12 1 -0.000002393 -0.000002983 -0.000000125 13 1 0.000000371 -0.000001106 -0.000000975 14 1 0.000000812 0.000004121 -0.000007071 15 6 -0.000006400 -0.000000229 0.000000356 16 6 -0.012654100 -0.005185302 -0.010697623 17 6 -0.014185653 0.005897639 -0.012074868 18 6 0.000009814 0.000001128 0.000001459 19 1 0.000000787 -0.000001182 0.000003540 20 1 0.000000828 0.000001992 -0.000001455 21 8 -0.000002224 0.000005601 0.000000863 22 8 -0.000006291 -0.000009349 0.000000938 23 8 0.000001451 0.000005014 0.000000513 ------------------------------------------------------------------- Cartesian Forces: Max 0.014185653 RMS 0.004450297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016128622 RMS 0.001785689 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049282 RMS(Int)= 0.00020531 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802405 -0.709851 1.407227 2 6 0 0.814937 0.713683 1.409102 3 6 0 1.357120 1.369477 0.338768 4 6 0 2.419863 0.751248 -0.498991 5 6 0 2.407810 -0.770746 -0.499240 6 6 0 1.329561 -1.372011 0.332181 7 1 0 1.220779 2.456748 0.218021 8 1 0 2.356053 1.133740 -1.552735 9 1 0 2.344691 -1.152136 -1.553231 10 1 0 1.178992 -2.457756 0.212933 11 1 0 0.225474 -1.239223 2.181163 12 1 0 0.246204 1.250748 2.183840 13 1 0 3.387984 -1.144226 -0.087510 14 1 0 3.408425 1.109140 -0.093433 15 6 0 -1.467192 1.141819 -0.250659 16 6 0 -0.299298 0.688467 -1.060819 17 6 0 -0.301391 -0.692660 -1.055584 18 6 0 -1.474223 -1.134711 -0.244169 19 1 0 0.209334 1.366404 -1.748197 20 1 0 0.195748 -1.375344 -1.747161 21 8 0 -2.154911 0.006571 0.224849 22 8 0 -1.949249 -2.215412 0.062298 23 8 0 -1.936244 2.226343 0.051469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423590 0.000000 3 C 2.402690 1.367349 0.000000 4 C 2.895626 2.493595 1.487774 0.000000 5 C 2.493121 2.895262 2.527205 1.522041 0.000000 6 C 1.368238 2.403064 2.741635 2.527416 1.488423 7 H 3.408313 2.149804 1.102418 2.204686 3.512865 8 H 3.817594 3.365110 2.152028 1.122830 2.177061 9 H 3.367280 3.820582 3.303558 2.177141 1.122649 10 H 2.150193 3.409015 3.833442 3.513446 2.205264 11 H 1.100937 2.181144 3.388268 3.995065 3.488069 12 H 2.180925 1.100961 2.156970 3.488822 3.994734 13 H 3.017969 3.508880 3.259574 2.167809 1.126832 14 H 3.514548 3.023273 2.112446 1.126862 2.167921 15 C 3.365760 2.854159 2.894131 3.914513 4.328434 16 C 3.043074 2.709736 2.272959 2.777306 3.126197 17 C 2.698907 3.049371 2.991201 3.130477 2.766837 18 C 2.844407 3.374925 3.824562 4.334245 3.907392 19 H 3.823516 3.280448 2.381774 2.612541 3.310680 20 H 3.280408 3.835287 3.637847 3.320694 2.610760 21 O 3.264506 3.274517 3.768932 4.691167 4.684758 22 O 3.412792 4.246670 4.884664 5.310862 4.624538 23 O 4.237867 3.420571 3.415114 4.631909 5.306282 6 7 8 9 10 6 C 0.000000 7 H 3.832005 0.000000 8 H 3.299300 2.484909 0.000000 9 H 2.152582 4.174273 2.285904 0.000000 10 H 1.102603 4.914684 4.171558 2.486530 0.000000 11 H 2.157632 4.301716 4.910430 4.294690 2.503587 12 H 3.388388 2.503732 4.292685 4.913573 4.302043 13 H 2.113085 4.213922 2.898429 1.799128 2.587522 14 H 3.264802 2.588213 1.799348 2.894117 4.217461 15 C 3.805374 3.028843 4.038895 4.635664 4.491564 16 C 2.973079 2.659489 2.736994 3.258982 3.702230 17 C 2.246645 3.722611 3.262653 2.731396 2.629873 18 C 2.872228 4.513893 4.639960 4.037084 2.999823 19 H 3.616877 2.465337 2.168119 3.307689 4.405731 20 H 2.368376 4.426912 3.316658 2.169191 2.445476 21 O 3.748807 4.171174 4.977862 4.974997 4.145837 22 O 3.396286 5.648222 5.688653 4.709396 3.141228 23 O 4.867488 3.169798 4.710740 5.684680 5.627749 11 12 13 14 15 11 H 0.000000 12 H 2.490059 0.000000 13 H 3.893247 4.556941 0.000000 14 H 4.562870 3.899444 2.253466 0.000000 15 C 3.801084 2.978990 5.368925 4.878261 0.000000 16 C 3.808126 3.337896 4.231092 3.854868 1.491934 17 C 3.324582 3.817140 3.840907 4.234968 2.317824 18 C 2.963465 3.813858 4.864739 5.375671 2.276550 19 H 4.714810 3.933911 4.377780 3.610902 2.259159 20 H 3.930794 4.727756 3.605305 4.385062 3.367639 21 O 3.323463 3.339308 5.669708 5.680464 1.409912 22 O 3.189350 4.619007 5.445726 6.307263 3.406071 23 O 4.606384 3.203416 6.302972 5.462108 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381138 0.000000 18 C 2.317616 1.493096 0.000000 19 H 1.091235 2.231658 3.369279 0.000000 20 H 2.230572 1.091551 2.259577 2.741782 0.000000 21 O 2.358225 2.358806 1.409198 3.366261 3.365131 22 O 3.523669 2.506765 1.219626 4.557058 2.929312 23 O 2.506360 3.524044 3.405518 2.929471 4.555503 21 22 23 21 O 0.000000 22 O 2.237394 0.000000 23 O 2.237244 4.441788 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802920 -0.709918 1.407065 2 6 0 0.815744 0.713613 1.408875 3 6 0 1.357656 1.369252 0.338309 4 6 0 2.419956 0.750770 -0.499826 5 6 0 2.407591 -0.771221 -0.500007 6 6 0 1.329533 -1.372231 0.331847 7 1 0 1.221492 2.456545 0.217568 8 1 0 2.355825 1.133231 -1.553562 9 1 0 2.343995 -1.152643 -1.553958 10 1 0 1.178697 -2.457950 0.212701 11 1 0 0.226173 -1.239140 2.181241 12 1 0 0.247414 1.250827 2.183806 13 1 0 3.387844 -1.144885 -0.088632 14 1 0 3.408744 1.108476 -0.094657 15 6 0 -1.466926 1.142147 -0.250040 16 6 0 -0.299430 0.688522 -1.060623 17 6 0 -0.301804 -0.692604 -1.055329 18 6 0 -1.474420 -1.134381 -0.243452 19 1 0 0.209080 1.366326 -1.748222 20 1 0 0.194933 -1.375419 -1.747066 21 8 0 -2.154697 0.007060 0.225775 22 8 0 -1.949551 -2.214972 0.063239 23 8 0 -1.935641 2.226780 0.052219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576324 0.8558784 0.6478035 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4352002103 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 -0.000143 0.000078 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.559084381411E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063852 -0.000115418 -0.000171667 2 6 0.000012211 0.000028804 -0.000169261 3 6 0.012519456 0.005142946 0.010770116 4 6 0.000000515 -0.000025301 -0.000127444 5 6 -0.000041985 0.000003614 0.000010399 6 6 0.014189387 -0.005789921 0.012286718 7 1 -0.000009522 -0.000012192 -0.000011023 8 1 0.000012942 -0.000004812 0.000089425 9 1 0.000003520 0.000028000 0.000003936 10 1 -0.000004283 0.000011268 0.000001650 11 1 -0.000008096 0.000007890 -0.000006239 12 1 0.000002813 -0.000011603 -0.000005838 13 1 -0.000010734 -0.000013265 0.000007832 14 1 0.000014721 -0.000003523 -0.000030735 15 6 0.000038032 0.000045126 0.000016740 16 6 -0.012591994 -0.005151903 -0.010721119 17 6 -0.014227741 0.005991746 -0.012088993 18 6 0.000002010 -0.000040321 0.000036126 19 1 0.000002994 -0.000051584 0.000116246 20 1 0.000037727 -0.000024946 0.000001488 21 8 -0.000008763 -0.000007895 0.000002957 22 8 0.000000115 -0.000005772 -0.000004754 23 8 0.000002823 -0.000000940 -0.000006561 ------------------------------------------------------------------- Cartesian Forces: Max 0.014227741 RMS 0.004455343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016116669 RMS 0.001777580 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00049313 RMS(Int)= 0.00020501 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802782 -0.710244 1.407577 2 6 0 0.814555 0.713293 1.408754 3 6 0 1.356362 1.369150 0.338140 4 6 0 2.419679 0.751117 -0.499292 5 6 0 2.407995 -0.770878 -0.498940 6 6 0 1.330318 -1.372340 0.332813 7 1 0 1.219638 2.456349 0.217179 8 1 0 2.355929 1.133674 -1.552884 9 1 0 2.344813 -1.152209 -1.553079 10 1 0 1.180132 -2.458161 0.213779 11 1 0 0.226029 -1.239589 2.181665 12 1 0 0.245642 1.250391 2.183337 13 1 0 3.388192 -1.144161 -0.087086 14 1 0 3.408221 1.109208 -0.093861 15 6 0 -1.466892 1.142197 -0.250319 16 6 0 -0.299063 0.688821 -1.060578 17 6 0 -0.301621 -0.692307 -1.055827 18 6 0 -1.474519 -1.134333 -0.244512 19 1 0 0.209563 1.366687 -1.747769 20 1 0 0.195520 -1.375061 -1.747587 21 8 0 -2.154910 0.006980 0.224847 22 8 0 -1.949746 -2.215013 0.061718 23 8 0 -1.935743 2.226742 0.052046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423586 0.000000 3 C 2.402920 1.367450 0.000000 4 C 2.895873 2.493691 1.487918 0.000000 5 C 2.493029 2.895015 2.527124 1.522040 0.000000 6 C 1.368131 2.402816 2.741619 2.527484 1.488273 7 H 3.408537 2.149927 1.102418 2.204823 3.512835 8 H 3.817935 3.365094 2.151872 1.122706 2.177343 9 H 3.367295 3.820242 3.303180 2.176861 1.122771 10 H 2.150061 3.408773 3.833384 3.513462 2.205117 11 H 1.100937 2.181170 3.388474 3.995315 3.488023 12 H 2.180894 1.100961 2.156979 3.488870 3.994485 13 H 3.017723 3.508744 3.259737 2.167951 1.126832 14 H 3.514688 3.023525 2.112893 1.126862 2.167778 15 C 3.366240 2.853328 2.892846 3.914124 4.328559 16 C 3.043556 2.708938 2.271496 2.776776 3.126392 17 C 2.699701 3.048889 2.990260 3.130284 2.767367 18 C 2.845232 3.374443 3.823715 4.334122 3.907781 19 H 3.823841 3.279723 2.380372 2.611941 3.310871 20 H 3.281129 3.834960 3.637101 3.320505 2.611361 21 O 3.265149 3.273872 3.767940 4.690946 4.684979 22 O 3.413514 4.246274 4.883952 5.310794 4.624908 23 O 4.238262 3.419843 3.413982 4.631538 5.306352 6 7 8 9 10 6 C 0.000000 7 H 3.832033 0.000000 8 H 3.299672 2.484703 0.000000 9 H 2.152730 4.173910 2.285910 0.000000 10 H 1.102603 4.914670 4.171915 2.486721 0.000000 11 H 2.157621 4.301909 4.910774 4.294787 2.503558 12 H 3.388168 2.503753 4.292585 4.913229 4.301836 13 H 2.112635 4.214128 2.898734 1.799400 2.587014 14 H 3.264630 2.588712 1.799074 2.893814 4.217243 15 C 3.806222 3.027044 4.038652 4.635793 4.492739 16 C 2.974022 2.657682 2.736648 3.259146 3.703444 17 C 2.248109 3.721398 3.262490 2.731736 2.631679 18 C 2.873511 4.512719 4.639830 4.037321 3.001620 19 H 3.617622 2.463460 2.167755 3.307875 4.406716 20 H 2.369777 4.425926 3.316478 2.169552 2.447351 21 O 3.749799 4.169777 4.977693 4.975162 4.147234 22 O 3.397413 5.647192 5.688539 4.709603 3.142990 23 O 4.868201 3.168031 4.710525 5.684795 5.628779 11 12 13 14 15 11 H 0.000000 12 H 2.490058 0.000000 13 H 3.893021 4.556789 0.000000 14 H 4.563026 3.899676 2.253468 0.000000 15 C 3.801767 2.977778 5.368978 4.877735 0.000000 16 C 3.808756 3.336922 4.231236 3.854248 1.491943 17 C 3.325551 3.816511 3.841530 4.234827 2.317780 18 C 2.964671 3.813176 4.865269 5.375622 2.276549 19 H 4.715231 3.932992 4.377889 3.610142 2.259039 20 H 3.931705 4.727333 3.606069 4.384957 3.367790 21 O 3.324446 3.338323 5.669956 5.680220 1.409917 22 O 3.190552 4.618443 5.446325 6.307334 3.406078 23 O 4.606950 3.202203 6.302907 5.461513 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381138 0.000000 18 C 2.317660 1.493087 0.000000 19 H 1.091071 2.231490 3.369127 0.000000 20 H 2.230740 1.091711 2.259694 2.741784 0.000000 21 O 2.358260 2.358772 1.409192 3.366118 3.365271 22 O 3.523713 2.506762 1.219626 4.556911 2.929381 23 O 2.506363 3.524001 3.405509 2.929397 4.555650 21 22 23 21 O 0.000000 22 O 2.237399 0.000000 23 O 2.237239 4.441787 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803588 -0.710181 1.407352 2 6 0 0.815064 0.713359 1.408592 3 6 0 1.356331 1.369379 0.337804 4 6 0 2.419460 0.751608 -0.500058 5 6 0 2.408095 -0.770390 -0.499773 6 6 0 1.330858 -1.372116 0.332359 7 1 0 1.219333 2.456554 0.216946 8 1 0 2.355233 1.134200 -1.553608 9 1 0 2.344594 -1.151685 -1.553906 10 1 0 1.180854 -2.457963 0.213330 11 1 0 0.227239 -1.239683 2.181633 12 1 0 0.246331 1.250301 2.183415 13 1 0 3.388525 -1.143488 -0.088307 14 1 0 3.408080 1.109886 -0.094983 15 6 0 -1.467098 1.141863 -0.249600 16 6 0 -0.299481 0.688769 -1.060321 17 6 0 -0.301748 -0.692359 -1.055634 18 6 0 -1.474247 -1.134668 -0.243897 19 1 0 0.208745 1.366774 -1.747672 20 1 0 0.195275 -1.374977 -1.747613 21 8 0 -2.154699 0.006480 0.225772 22 8 0 -1.949133 -2.215462 0.062462 23 8 0 -1.936062 2.226296 0.052993 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576318 0.8558802 0.6478040 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4352104181 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000001 -0.000159 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.559145733299E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 0.9988 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017995 -0.000035767 -0.000171477 2 6 0.000058496 0.000118003 -0.000169481 3 6 0.012652404 0.005077395 0.010884350 4 6 -0.000045029 -0.000000423 0.000028730 5 6 0.000005239 0.000028042 -0.000146853 6 6 0.014054453 -0.005862733 0.012173365 7 1 -0.000003038 -0.000013486 0.000003477 8 1 0.000007174 -0.000027165 0.000005009 9 1 0.000008779 0.000005749 0.000087296 10 1 -0.000013184 0.000011235 -0.000015187 11 1 0.000000500 0.000010517 -0.000005321 12 1 -0.000005895 -0.000008484 -0.000006928 13 1 0.000014740 0.000006267 -0.000024389 14 1 -0.000010067 0.000016319 0.000001790 15 6 -0.000016583 0.000041970 0.000036548 16 6 -0.012694671 -0.005284592 -0.010711733 17 6 -0.014128385 0.005867770 -0.012098385 18 6 0.000057580 -0.000045522 0.000018790 19 1 0.000038092 0.000025798 0.000006027 20 1 0.000007159 0.000051279 0.000113452 21 8 -0.000008950 0.000020108 0.000002769 22 8 -0.000004982 -0.000003204 -0.000006329 23 8 0.000008173 0.000000925 -0.000005520 ------------------------------------------------------------------- Cartesian Forces: Max 0.014128385 RMS 0.004453949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015986501 RMS 0.001776559 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.00157 0.00763 0.00972 0.00985 0.01236 Eigenvalues --- 0.01531 0.02102 0.02130 0.02295 0.02378 Eigenvalues --- 0.02516 0.02874 0.03102 0.03245 0.03521 Eigenvalues --- 0.03712 0.03919 0.03986 0.05032 0.05092 Eigenvalues --- 0.05121 0.05205 0.06028 0.06717 0.06797 Eigenvalues --- 0.06987 0.07572 0.07972 0.09075 0.09232 Eigenvalues --- 0.10326 0.11459 0.11670 0.14382 0.15637 Eigenvalues --- 0.15798 0.17006 0.20099 0.24991 0.24994 Eigenvalues --- 0.24999 0.26561 0.29181 0.29257 0.30181 Eigenvalues --- 0.30878 0.30881 0.31331 0.32491 0.32891 Eigenvalues --- 0.33120 0.33401 0.33423 0.33578 0.33584 Eigenvalues --- 0.35465 0.37802 0.42845 0.44149 0.45357 Eigenvalues --- 0.51276 0.95549 0.95551 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D95 D83 1 -0.54580 -0.49251 0.14789 0.14604 -0.14544 D75 D5 D47 D53 D11 1 -0.13949 0.13774 -0.12896 -0.12442 -0.12404 RFO step: Lambda0=1.833281617D-02 Lambda=-3.94491669D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.02079216 RMS(Int)= 0.00110495 Iteration 2 RMS(Cart)= 0.00124492 RMS(Int)= 0.00043016 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00043016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 0.00137 0.00000 -0.01267 -0.01250 2.67750 R2 2.58540 0.00061 0.00000 0.02904 0.02902 2.61442 R3 2.08047 0.00000 0.00000 0.00250 0.00250 2.08297 R4 2.58392 0.00070 0.00000 0.02873 0.02892 2.61284 R5 2.08051 0.00000 0.00000 0.00259 0.00259 2.08311 R6 2.81169 -0.00046 0.00000 0.00750 0.00766 2.81935 R7 2.08327 0.00000 0.00000 0.00345 0.00345 2.08671 R8 4.29179 0.01490 0.00000 -0.21199 -0.21234 4.07944 R9 2.87622 0.00016 0.00000 0.00886 0.00902 2.88524 R10 2.12157 0.00106 0.00000 0.00486 0.00500 2.12658 R11 2.12946 0.00000 0.00000 0.00016 0.00016 2.12962 R12 2.81264 -0.00060 0.00000 0.00621 0.00589 2.81853 R13 2.12146 0.00116 0.00000 0.00487 0.00509 2.12655 R14 2.12940 0.00000 0.00000 0.00020 0.00020 2.12960 R15 2.08362 0.00000 0.00000 0.00373 0.00373 2.08735 R16 4.24482 0.01613 0.00000 -0.15465 -0.15490 4.08992 R17 4.09652 0.00201 0.00000 0.02625 0.02638 4.12290 R18 4.09923 0.00230 0.00000 0.05002 0.05037 4.14960 R19 2.81934 0.00012 0.00000 -0.00180 -0.00168 2.81766 R20 2.66439 -0.00031 0.00000 -0.00047 -0.00079 2.66360 R21 2.30476 0.00000 0.00000 0.00079 0.00079 2.30555 R22 2.61013 -0.00115 0.00000 0.01854 0.01861 2.62874 R23 2.06191 0.00046 0.00000 0.00162 0.00156 2.06347 R24 2.82152 0.00011 0.00000 -0.00203 -0.00192 2.81960 R25 2.06281 0.00058 0.00000 0.00164 0.00154 2.06435 R26 2.66303 -0.00030 0.00000 -0.00034 -0.00067 2.66237 R27 2.30476 0.00001 0.00000 0.00077 0.00077 2.30553 A1 2.07313 0.00004 0.00000 -0.00880 -0.00938 2.06375 A2 2.07662 0.00000 0.00000 0.00483 0.00506 2.08168 A3 2.11953 -0.00001 0.00000 0.00159 0.00184 2.12137 A4 2.07388 0.00013 0.00000 -0.00730 -0.00764 2.06624 A5 2.07620 -0.00002 0.00000 0.00525 0.00542 2.08162 A6 2.11959 -0.00008 0.00000 0.00113 0.00127 2.12086 A7 2.12315 -0.00039 0.00000 -0.01292 -0.01431 2.10884 A8 2.10564 0.00033 0.00000 -0.00316 -0.00414 2.10149 A9 1.62010 0.00183 0.00000 0.02631 0.02677 1.64686 A10 2.02249 0.00014 0.00000 -0.00450 -0.00549 2.01699 A11 1.62064 -0.00165 0.00000 0.03245 0.03242 1.65306 A12 1.70897 -0.00059 0.00000 0.01707 0.01709 1.72606 A13 1.99302 0.00047 0.00000 -0.00652 -0.00692 1.98610 A14 1.92429 -0.00004 0.00000 -0.00322 -0.00303 1.92126 A15 1.86741 -0.00037 0.00000 -0.00086 -0.00078 1.86662 A16 1.91804 -0.00013 0.00000 0.01134 0.01141 1.92945 A17 1.90132 -0.00029 0.00000 -0.00192 -0.00182 1.89950 A18 1.85380 0.00034 0.00000 0.00134 0.00128 1.85508 A19 1.99285 0.00058 0.00000 -0.00743 -0.00793 1.98493 A20 1.91783 -0.00034 0.00000 0.01084 0.01127 1.92910 A21 1.90139 -0.00021 0.00000 -0.00060 -0.00053 1.90087 A22 1.92472 0.00006 0.00000 -0.00518 -0.00527 1.91945 A23 1.86712 -0.00055 0.00000 0.00062 0.00075 1.86787 A24 1.85399 0.00046 0.00000 0.00213 0.00207 1.85605 A25 2.12072 -0.00030 0.00000 -0.01247 -0.01360 2.10712 A26 2.10465 0.00030 0.00000 -0.00257 -0.00333 2.10132 A27 1.62972 0.00167 0.00000 0.01898 0.01942 1.64914 A28 2.02225 0.00014 0.00000 -0.00443 -0.00531 2.01694 A29 1.62951 -0.00188 0.00000 0.02380 0.02368 1.65319 A30 1.70332 -0.00036 0.00000 0.02563 0.02570 1.72902 A31 1.74869 0.00274 0.00000 -0.03258 -0.03234 1.71634 A32 1.74602 0.00283 0.00000 -0.02846 -0.02860 1.71742 A33 1.89684 0.00017 0.00000 0.00219 0.00227 1.89910 A34 2.35433 -0.00009 0.00000 0.00116 0.00086 2.35519 A35 2.03182 -0.00008 0.00000 -0.00271 -0.00300 2.02882 A36 1.71623 0.00087 0.00000 0.01904 0.01890 1.73513 A37 1.87408 -0.00063 0.00000 0.01118 0.01121 1.88528 A38 1.43248 -0.00064 0.00000 0.04448 0.04493 1.47741 A39 1.87611 0.00000 0.00000 -0.00294 -0.00318 1.87293 A40 2.11549 -0.00006 0.00000 0.00511 0.00324 2.11873 A41 2.24503 0.00023 0.00000 -0.02732 -0.02863 2.21640 A42 1.87920 -0.00079 0.00000 0.00622 0.00638 1.88558 A43 1.71623 0.00088 0.00000 0.01973 0.01947 1.73570 A44 1.44216 -0.00062 0.00000 0.04738 0.04781 1.48997 A45 1.87480 0.00002 0.00000 -0.00290 -0.00307 1.87173 A46 2.24250 0.00027 0.00000 -0.02832 -0.02975 2.21275 A47 2.11402 -0.00006 0.00000 0.00520 0.00347 2.11749 A48 1.89704 0.00016 0.00000 0.00221 0.00224 1.89927 A49 2.35301 -0.00008 0.00000 0.00122 0.00088 2.35389 A50 2.03295 -0.00008 0.00000 -0.00274 -0.00307 2.02988 A51 1.91568 0.00018 0.00000 -0.02259 -0.02310 1.89258 A52 1.90722 0.00012 0.00000 -0.02020 -0.02131 1.88591 A53 1.87999 -0.00035 0.00000 0.00149 0.00121 1.88120 D1 -0.00366 0.00000 0.00000 -0.00300 -0.00288 -0.00654 D2 2.96460 0.00023 0.00000 -0.00879 -0.00870 2.95590 D3 -2.96947 -0.00016 0.00000 0.01175 0.01181 -2.95766 D4 -0.00121 0.00007 0.00000 0.00596 0.00599 0.00478 D5 0.48467 -0.00079 0.00000 0.07034 0.07006 0.55473 D6 -2.95200 -0.00023 0.00000 -0.00931 -0.00941 -2.96141 D7 -1.19144 0.00042 0.00000 0.03200 0.03218 -1.15926 D8 -2.83720 -0.00062 0.00000 0.05552 0.05533 -2.78188 D9 0.00931 -0.00006 0.00000 -0.02413 -0.02414 -0.01483 D10 1.76988 0.00059 0.00000 0.01717 0.01744 1.78732 D11 -0.47617 0.00074 0.00000 -0.06508 -0.06475 -0.54092 D12 2.94523 0.00037 0.00000 0.02387 0.02385 2.96908 D13 1.18375 -0.00010 0.00000 -0.01178 -0.01196 1.17180 D14 2.84324 0.00050 0.00000 -0.05953 -0.05920 2.78404 D15 -0.01856 0.00013 0.00000 0.02942 0.02941 0.01085 D16 -1.78003 -0.00034 0.00000 -0.00623 -0.00640 -1.78643 D17 0.45444 -0.00057 0.00000 0.06374 0.06343 0.51787 D18 2.62376 -0.00042 0.00000 0.07135 0.07098 2.69474 D19 -1.65076 -0.00024 0.00000 0.07081 0.07053 -1.58023 D20 -2.95441 -0.00018 0.00000 -0.02092 -0.02081 -2.97522 D21 -0.78509 -0.00004 0.00000 -0.01331 -0.01326 -0.79834 D22 1.22358 0.00014 0.00000 -0.01385 -0.01372 1.20986 D23 -1.20518 -0.00165 0.00000 0.01386 0.01382 -1.19137 D24 0.96414 -0.00151 0.00000 0.02147 0.02137 0.98551 D25 2.97281 -0.00133 0.00000 0.02093 0.02091 2.99371 D26 0.92223 0.00080 0.00000 0.00801 0.00802 0.93025 D27 -1.02130 0.00064 0.00000 0.00058 0.00054 -1.02076 D28 3.02629 0.00062 0.00000 0.01567 0.01556 3.04184 D29 3.04979 0.00042 0.00000 0.00029 0.00041 3.05020 D30 1.10626 0.00026 0.00000 -0.00714 -0.00707 1.09920 D31 -1.12933 0.00024 0.00000 0.00795 0.00794 -1.12139 D32 -1.19788 0.00020 0.00000 0.00370 0.00378 -1.19410 D33 -3.14141 0.00004 0.00000 -0.00373 -0.00370 3.13808 D34 0.90618 0.00002 0.00000 0.01136 0.01131 0.91749 D35 0.00597 -0.00011 0.00000 0.00039 0.00036 0.00633 D36 2.17891 0.00013 0.00000 -0.00343 -0.00367 2.17524 D37 -2.07981 0.00037 0.00000 0.00484 0.00487 -2.07494 D38 -2.16669 -0.00030 0.00000 0.00054 0.00054 -2.16614 D39 0.00625 -0.00006 0.00000 -0.00328 -0.00349 0.00276 D40 2.03071 0.00018 0.00000 0.00499 0.00506 2.03577 D41 2.09218 -0.00047 0.00000 -0.00630 -0.00636 2.08581 D42 -2.01807 -0.00023 0.00000 -0.01012 -0.01039 -2.02846 D43 0.00639 0.00000 0.00000 -0.00185 -0.00185 0.00454 D44 -0.59842 -0.00133 0.00000 0.00900 0.00891 -0.58952 D45 1.61345 -0.00085 0.00000 0.00653 0.00610 1.61955 D46 -2.61566 -0.00107 0.00000 0.01089 0.01064 -2.60502 D47 -0.46555 0.00070 0.00000 -0.06628 -0.06605 -0.53160 D48 2.95798 0.00013 0.00000 0.00944 0.00937 2.96735 D49 1.21067 0.00147 0.00000 -0.03062 -0.03055 1.18011 D50 -2.63481 0.00068 0.00000 -0.07099 -0.07090 -2.70570 D51 0.78873 0.00011 0.00000 0.00473 0.00452 0.79325 D52 -0.95859 0.00144 0.00000 -0.03532 -0.03540 -0.99399 D53 1.63943 0.00041 0.00000 -0.07120 -0.07107 1.56837 D54 -1.22022 -0.00015 0.00000 0.00451 0.00435 -1.21587 D55 -2.96753 0.00118 0.00000 -0.03554 -0.03557 -3.00311 D56 -1.62616 0.00107 0.00000 0.02379 0.02413 -1.60203 D57 0.58566 0.00160 0.00000 0.01836 0.01827 0.60393 D58 2.60288 0.00123 0.00000 0.01768 0.01765 2.62053 D59 1.01937 -0.00060 0.00000 -0.00488 -0.00511 1.01426 D60 -0.92417 -0.00074 0.00000 -0.01135 -0.01159 -0.93577 D61 -3.02762 -0.00057 0.00000 -0.01981 -0.02025 -3.04787 D62 -1.10756 -0.00027 0.00000 0.00316 0.00326 -1.10430 D63 -3.05110 -0.00042 0.00000 -0.00331 -0.00322 -3.05432 D64 1.12863 -0.00024 0.00000 -0.01177 -0.01188 1.11675 D65 3.13949 -0.00003 0.00000 0.00003 0.00003 3.13952 D66 1.19595 -0.00017 0.00000 -0.00644 -0.00645 1.18950 D67 -0.90750 0.00001 0.00000 -0.01490 -0.01511 -0.92261 D68 -0.44426 -0.00077 0.00000 0.05582 0.05605 -0.38821 D69 0.44373 0.00072 0.00000 -0.08098 -0.08067 0.36307 D70 -1.94513 0.00023 0.00000 0.00014 0.00019 -1.94494 D71 -0.00324 -0.00012 0.00000 0.01898 0.01902 0.01577 D72 2.84152 0.00046 0.00000 -0.06394 -0.06453 2.77699 D73 1.21959 0.00012 0.00000 -0.03686 -0.03672 1.18287 D74 -3.12170 -0.00023 0.00000 -0.01803 -0.01790 -3.13960 D75 -0.27694 0.00035 0.00000 -0.10094 -0.10144 -0.37839 D76 0.00249 0.00022 0.00000 -0.03164 -0.03179 -0.02931 D77 3.12578 0.00031 0.00000 -0.00233 -0.00262 3.12316 D78 0.00104 0.00002 0.00000 0.00211 0.00222 0.00326 D79 1.83418 0.00069 0.00000 0.02570 0.02557 1.85975 D80 -1.65112 0.00139 0.00000 -0.05535 -0.05426 -1.70538 D81 -1.83054 -0.00070 0.00000 -0.02269 -0.02243 -1.85297 D82 0.00260 -0.00003 0.00000 0.00089 0.00092 0.00352 D83 2.80048 0.00067 0.00000 -0.08015 -0.07891 2.72157 D84 1.63703 -0.00127 0.00000 0.06052 0.05960 1.69663 D85 -2.81301 -0.00060 0.00000 0.08411 0.08294 -2.73007 D86 -0.01513 0.00011 0.00000 0.00306 0.00312 -0.01202 D87 0.72432 -0.00100 0.00000 -0.01549 -0.01597 0.70835 D88 2.38197 -0.00036 0.00000 0.03290 0.03293 2.41490 D89 -1.12479 0.00030 0.00000 -0.06275 -0.06170 -1.18650 D90 1.94593 -0.00034 0.00000 -0.00677 -0.00676 1.93917 D91 -1.21789 -0.00019 0.00000 0.03495 0.03487 -1.18303 D92 -0.00115 0.00017 0.00000 -0.02050 -0.02058 -0.02173 D93 3.11821 0.00031 0.00000 0.02122 0.02105 3.13926 D94 -2.82951 -0.00055 0.00000 0.06114 0.06175 -2.76775 D95 0.28985 -0.00041 0.00000 0.10286 0.10338 0.39323 D96 -0.72466 0.00111 0.00000 0.03104 0.03151 -0.69315 D97 1.13845 -0.00037 0.00000 0.07356 0.07262 1.21107 D98 -2.38819 0.00045 0.00000 -0.01984 -0.01976 -2.40795 D99 -0.00090 -0.00024 0.00000 0.03220 0.03237 0.03148 D100 -3.12487 -0.00036 0.00000 -0.00091 -0.00058 -3.12545 Item Value Threshold Converged? Maximum Force 0.016129 0.000450 NO RMS Force 0.001786 0.000300 NO Maximum Displacement 0.087895 0.001800 NO RMS Displacement 0.021566 0.001200 NO Predicted change in Energy= 6.972658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795995 -0.709500 1.408344 2 6 0 0.798590 0.707358 1.402120 3 6 0 1.309853 1.358906 0.294950 4 6 0 2.408625 0.750643 -0.510401 5 6 0 2.405320 -0.776138 -0.502950 6 6 0 1.298603 -1.369997 0.301466 7 1 0 1.182574 2.449765 0.180167 8 1 0 2.375758 1.140581 -1.565507 9 1 0 2.373653 -1.175841 -1.554420 10 1 0 1.161305 -2.460451 0.191248 11 1 0 0.238979 -1.243974 2.195139 12 1 0 0.247250 1.250745 2.186907 13 1 0 3.372256 -1.141294 -0.053863 14 1 0 3.379626 1.114492 -0.069061 15 6 0 -1.448397 1.146100 -0.237343 16 6 0 -0.264758 0.698286 -1.025800 17 6 0 -0.270266 -0.692774 -1.026759 18 6 0 -1.461442 -1.130864 -0.242257 19 1 0 0.212910 1.353909 -1.756778 20 1 0 0.194866 -1.348205 -1.766634 21 8 0 -2.133135 0.010065 0.239418 22 8 0 -1.939031 -2.210135 0.066876 23 8 0 -1.916264 2.228635 0.075258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416873 0.000000 3 C 2.404578 1.382653 0.000000 4 C 2.900719 2.500364 1.491937 0.000000 5 C 2.499482 2.900281 2.528855 1.526802 0.000000 6 C 1.383492 2.403509 2.728934 2.527526 1.491502 7 H 3.411571 2.162544 1.104241 2.206151 3.516846 8 H 3.842165 3.388502 2.155254 1.125335 2.191737 9 H 3.388871 3.842966 3.313123 2.191469 1.125324 10 H 2.163471 3.410687 3.823652 3.515571 2.205991 11 H 1.102260 2.179390 3.395950 4.000726 3.491646 12 H 2.179413 1.102332 2.172630 3.492437 4.000106 13 H 2.993596 3.487285 3.259782 2.171736 1.126936 14 H 3.490676 2.998646 2.115704 1.126948 2.170717 15 C 3.344971 2.815899 2.817191 3.886844 4.314705 16 C 3.005347 2.650582 2.158749 2.723114 3.094610 17 C 2.658368 3.000379 2.907418 3.086508 2.727652 18 C 2.828083 3.345262 3.763990 4.311541 3.891740 19 H 3.823040 3.277146 2.326564 2.595871 3.303913 20 H 3.293901 3.825026 3.580751 3.299092 2.609649 21 O 3.234805 3.230032 3.698191 4.662431 4.665490 22 O 3.395852 4.217725 4.831699 5.291650 4.610253 23 O 4.214986 3.383088 3.348511 4.607833 5.295194 6 7 8 9 10 6 C 0.000000 7 H 3.823449 0.000000 8 H 3.308905 2.486972 0.000000 9 H 2.153542 4.191954 2.316449 0.000000 10 H 1.104576 4.910275 4.186707 2.483418 0.000000 11 H 2.173633 4.312099 4.939068 4.315167 2.519143 12 H 3.395367 2.517834 4.315471 4.940388 4.311743 13 H 2.116271 4.212503 2.912907 1.802796 2.586225 14 H 3.261998 2.583042 1.802160 2.909278 4.215321 15 C 3.763917 2.965783 4.048235 4.661991 4.472297 16 C 2.912650 2.572315 2.731160 3.279177 3.673211 17 C 2.164293 3.666465 3.263876 2.738994 2.580237 18 C 2.823238 4.471037 4.651297 4.053609 2.972294 19 H 3.582564 2.427531 2.181744 3.333075 4.386753 20 H 2.344302 4.380660 3.315238 2.195873 2.450387 21 O 3.699358 4.116986 4.986576 4.993532 4.118143 22 O 3.353079 5.609984 5.701700 4.722034 3.112910 23 O 4.830807 3.108489 4.722016 5.713991 5.610028 11 12 13 14 15 11 H 0.000000 12 H 2.494746 0.000000 13 H 3.858235 4.528638 0.000000 14 H 4.533501 3.862607 2.255849 0.000000 15 C 3.804821 2.960263 5.338963 4.831058 0.000000 16 C 3.794809 3.299825 4.190058 3.790793 1.491040 17 C 3.308139 3.791139 3.796797 4.183911 2.322202 18 C 2.974076 3.806905 4.837380 5.339247 2.277006 19 H 4.729411 3.945184 4.371204 3.596359 2.260931 20 H 3.963390 4.731572 3.615551 4.369134 3.355682 21 O 3.320299 3.316358 5.632137 5.630759 1.409519 22 O 3.194792 4.609994 5.419112 6.273734 3.405522 23 O 4.604127 3.177440 6.272284 5.413741 1.220042 16 17 18 19 20 16 C 0.000000 17 C 1.391071 0.000000 18 C 2.322021 1.492068 0.000000 19 H 1.091942 2.226049 3.357279 0.000000 20 H 2.224459 1.092407 2.261486 2.702192 0.000000 21 O 2.359080 2.359548 1.408865 3.360750 3.359871 22 O 3.529312 2.506631 1.220033 4.545214 2.942482 23 O 2.506346 3.529643 3.404983 2.941919 4.543482 21 22 23 21 O 0.000000 22 O 2.235338 0.000000 23 O 2.235181 4.438836 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.779800 -0.704764 1.416286 2 6 0 0.774930 0.712081 1.408856 3 6 0 1.296137 1.365450 0.307412 4 6 0 2.407839 0.762403 -0.483998 5 6 0 2.412569 -0.764367 -0.475253 6 6 0 1.299333 -1.363468 0.316175 7 1 0 1.164460 2.455522 0.190137 8 1 0 2.385725 1.151306 -1.539765 9 1 0 2.395812 -1.165084 -1.526680 10 1 0 1.169189 -2.454728 0.205250 11 1 0 0.216114 -1.241565 2.196723 12 1 0 0.211207 1.253155 2.186411 13 1 0 3.375905 -1.123999 -0.014132 14 1 0 3.371454 1.131782 -0.031210 15 6 0 -1.454267 1.137509 -0.258171 16 6 0 -0.258765 0.695375 -1.031795 17 6 0 -0.256858 -0.695694 -1.031606 18 6 0 -1.455134 -1.139495 -0.261252 19 1 0 0.224257 1.352944 -1.757489 20 1 0 0.220714 -1.349235 -1.765201 21 8 0 -2.138694 -0.001775 0.211229 22 8 0 -1.930694 -2.221047 0.042998 23 8 0 -1.931654 2.217787 0.047777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649247 0.8716233 0.6556859 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8676923542 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000263 0.004831 -0.002124 Ang= -0.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.502581640887E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9989 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 -0.000430300 0.011468527 0.001403988 2 6 0.000563982 -0.011668638 0.003384633 3 6 0.008009833 0.002471517 0.005169115 4 6 0.000461377 -0.001909000 0.000541243 5 6 -0.000239568 0.002102824 -0.000066580 6 6 0.007544369 -0.002642020 0.005937236 7 1 -0.000499427 -0.000878683 0.000490146 8 1 -0.000033847 -0.001802949 0.001774453 9 1 0.000093153 0.001832135 0.001683786 10 1 -0.000619596 0.001212722 0.000400138 11 1 0.001347502 0.000057361 -0.001014237 12 1 0.001169976 -0.000097413 -0.001083419 13 1 -0.000137171 0.000343029 -0.000479727 14 1 -0.000050456 -0.000292018 -0.000478411 15 6 0.000909110 0.000001024 0.001444272 16 6 -0.006374926 0.007738501 -0.006274548 17 6 -0.007271370 -0.008003794 -0.006857481 18 6 0.002225278 -0.000226763 0.001568569 19 1 -0.002464944 0.000627832 -0.002510086 20 1 -0.001899865 -0.000615005 -0.001477469 21 8 -0.001041128 0.000242342 -0.002009046 22 8 -0.000723698 -0.000530703 -0.000829399 23 8 -0.000538285 0.000569172 -0.000717175 ------------------------------------------------------------------- Cartesian Forces: Max 0.011668638 RMS 0.003508402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010013922 RMS 0.001672310 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02345 0.00772 0.00981 0.01102 0.01249 Eigenvalues --- 0.01535 0.02136 0.02258 0.02354 0.02382 Eigenvalues --- 0.02573 0.02937 0.03093 0.03330 0.03588 Eigenvalues --- 0.03780 0.03942 0.04065 0.05000 0.05050 Eigenvalues --- 0.05150 0.05309 0.06063 0.06660 0.06710 Eigenvalues --- 0.07016 0.07353 0.07735 0.08971 0.09154 Eigenvalues --- 0.10206 0.11150 0.11467 0.14282 0.15595 Eigenvalues --- 0.15773 0.17001 0.19982 0.24997 0.25001 Eigenvalues --- 0.25039 0.26314 0.29212 0.29422 0.30128 Eigenvalues --- 0.30878 0.30881 0.31329 0.32487 0.33078 Eigenvalues --- 0.33261 0.33401 0.33425 0.33578 0.33582 Eigenvalues --- 0.35244 0.37748 0.42844 0.44097 0.45136 Eigenvalues --- 0.51285 0.95549 0.95550 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D94 D83 1 -0.49441 -0.47967 0.16019 0.15968 -0.15918 D72 D5 D11 D47 D53 1 -0.15900 0.14364 -0.14077 -0.13839 -0.13705 RFO step: Lambda0=2.240046652D-03 Lambda=-3.85746047D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03482111 RMS(Int)= 0.00102083 Iteration 2 RMS(Cart)= 0.00096536 RMS(Int)= 0.00046430 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00046430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67750 -0.00911 0.00000 -0.04812 -0.04768 2.62982 R2 2.61442 0.00137 0.00000 0.00928 0.00949 2.62391 R3 2.08297 -0.00143 0.00000 -0.00620 -0.00620 2.07677 R4 2.61284 0.00222 0.00000 0.01239 0.01260 2.62543 R5 2.08311 -0.00140 0.00000 -0.00608 -0.00608 2.07703 R6 2.81935 -0.00165 0.00000 -0.00196 -0.00238 2.81697 R7 2.08671 -0.00086 0.00000 -0.00314 -0.00314 2.08358 R8 4.07944 0.01001 0.00000 -0.05062 -0.05109 4.02835 R9 2.88524 -0.00386 0.00000 -0.01637 -0.01624 2.86900 R10 2.12658 -0.00088 0.00000 -0.00492 -0.00500 2.12158 R11 2.12962 -0.00033 0.00000 -0.00166 -0.00166 2.12796 R12 2.81853 -0.00142 0.00000 -0.00178 -0.00224 2.81629 R13 2.12655 -0.00101 0.00000 -0.00594 -0.00595 2.12060 R14 2.12960 -0.00042 0.00000 -0.00219 -0.00219 2.12741 R15 2.08735 -0.00116 0.00000 -0.00455 -0.00455 2.08280 R16 4.08992 0.00926 0.00000 -0.04298 -0.04334 4.04658 R17 4.12290 0.00192 0.00000 0.06708 0.06758 4.19048 R18 4.14960 0.00159 0.00000 0.07079 0.07128 4.22088 R19 2.81766 -0.00030 0.00000 -0.00202 -0.00195 2.81570 R20 2.66360 0.00064 0.00000 0.00198 0.00176 2.66536 R21 2.30555 0.00053 0.00000 0.00112 0.00112 2.30667 R22 2.62874 0.00672 0.00000 0.03464 0.03434 2.66309 R23 2.06347 0.00055 0.00000 0.00160 0.00183 2.06530 R24 2.81960 -0.00093 0.00000 -0.00498 -0.00489 2.81471 R25 2.06435 0.00007 0.00000 0.00012 0.00028 2.06463 R26 2.66237 0.00101 0.00000 0.00321 0.00300 2.66536 R27 2.30553 0.00054 0.00000 0.00114 0.00114 2.30667 A1 2.06375 0.00108 0.00000 -0.00238 -0.00277 2.06098 A2 2.08168 0.00022 0.00000 0.00955 0.00972 2.09140 A3 2.12137 -0.00118 0.00000 -0.00566 -0.00550 2.11587 A4 2.06624 0.00064 0.00000 -0.00451 -0.00489 2.06135 A5 2.08162 0.00037 0.00000 0.00936 0.00951 2.09112 A6 2.12086 -0.00096 0.00000 -0.00532 -0.00512 2.11574 A7 2.10884 -0.00120 0.00000 -0.01825 -0.01958 2.08926 A8 2.10149 0.00042 0.00000 -0.00990 -0.01074 2.09075 A9 1.64686 0.00276 0.00000 0.04835 0.04890 1.69576 A10 2.01699 0.00059 0.00000 0.00327 0.00259 2.01958 A11 1.65306 -0.00098 0.00000 0.01389 0.01404 1.66710 A12 1.72606 -0.00144 0.00000 0.00628 0.00625 1.73231 A13 1.98610 0.00029 0.00000 -0.00748 -0.00764 1.97846 A14 1.92126 0.00005 0.00000 0.00596 0.00564 1.92690 A15 1.86662 0.00009 0.00000 0.00465 0.00467 1.87129 A16 1.92945 0.00019 0.00000 0.00040 0.00076 1.93021 A17 1.89950 -0.00082 0.00000 -0.00473 -0.00477 1.89472 A18 1.85508 0.00017 0.00000 0.00178 0.00188 1.85697 A19 1.98493 0.00034 0.00000 -0.00642 -0.00664 1.97829 A20 1.92910 0.00034 0.00000 0.00449 0.00488 1.93398 A21 1.90087 -0.00095 0.00000 -0.00749 -0.00749 1.89338 A22 1.91945 0.00000 0.00000 0.00336 0.00308 1.92253 A23 1.86787 0.00014 0.00000 0.00577 0.00576 1.87363 A24 1.85605 0.00009 0.00000 0.00059 0.00068 1.85674 A25 2.10712 -0.00119 0.00000 -0.01799 -0.01914 2.08798 A26 2.10132 0.00039 0.00000 -0.00926 -0.00984 2.09148 A27 1.64914 0.00280 0.00000 0.04417 0.04470 1.69384 A28 2.01694 0.00065 0.00000 0.00486 0.00433 2.02126 A29 1.65319 -0.00095 0.00000 0.01277 0.01289 1.66608 A30 1.72902 -0.00161 0.00000 0.00362 0.00358 1.73260 A31 1.71634 0.00320 0.00000 0.00333 0.00310 1.71944 A32 1.71742 0.00300 0.00000 -0.00029 -0.00061 1.71682 A33 1.89910 -0.00031 0.00000 -0.00116 -0.00187 1.89724 A34 2.35519 -0.00008 0.00000 -0.00001 -0.00065 2.35455 A35 2.02882 0.00041 0.00000 0.00192 0.00129 2.03011 A36 1.73513 0.00152 0.00000 0.03358 0.03356 1.76869 A37 1.88528 -0.00215 0.00000 -0.00769 -0.00785 1.87743 A38 1.47741 0.00092 0.00000 0.05171 0.05229 1.52969 A39 1.87293 -0.00053 0.00000 -0.00294 -0.00318 1.86975 A40 2.11873 0.00008 0.00000 -0.00341 -0.00580 2.11293 A41 2.21640 0.00037 0.00000 -0.02658 -0.02765 2.18876 A42 1.88558 -0.00200 0.00000 -0.00762 -0.00778 1.87780 A43 1.73570 0.00132 0.00000 0.02761 0.02756 1.76327 A44 1.48997 0.00074 0.00000 0.04850 0.04898 1.53895 A45 1.87173 -0.00045 0.00000 -0.00227 -0.00238 1.86935 A46 2.21275 0.00043 0.00000 -0.02529 -0.02622 2.18653 A47 2.11749 0.00001 0.00000 -0.00273 -0.00457 2.11292 A48 1.89927 -0.00019 0.00000 -0.00045 -0.00136 1.89791 A49 2.35389 -0.00003 0.00000 0.00055 -0.00033 2.35356 A50 2.02988 0.00023 0.00000 0.00112 0.00026 2.03014 A51 1.89258 -0.00178 0.00000 -0.03716 -0.03753 1.85506 A52 1.88591 -0.00153 0.00000 -0.03155 -0.03214 1.85377 A53 1.88120 0.00152 0.00000 0.00913 0.00864 1.88984 D1 -0.00654 0.00020 0.00000 0.00836 0.00835 0.00181 D2 2.95590 0.00039 0.00000 0.00489 0.00473 2.96064 D3 -2.95766 -0.00034 0.00000 0.00033 0.00038 -2.95728 D4 0.00478 -0.00014 0.00000 -0.00315 -0.00324 0.00154 D5 0.55473 -0.00025 0.00000 0.05388 0.05358 0.60831 D6 -2.96141 -0.00059 0.00000 -0.01486 -0.01450 -2.97591 D7 -1.15926 -0.00066 0.00000 0.01482 0.01514 -1.14412 D8 -2.78188 0.00046 0.00000 0.06386 0.06341 -2.71846 D9 -0.01483 0.00013 0.00000 -0.00489 -0.00467 -0.01950 D10 1.78732 0.00006 0.00000 0.02480 0.02498 1.81229 D11 -0.54092 -0.00009 0.00000 -0.06534 -0.06504 -0.60596 D12 2.96908 0.00036 0.00000 0.01297 0.01249 2.98156 D13 1.17180 0.00025 0.00000 -0.02229 -0.02268 1.14912 D14 2.78404 -0.00044 0.00000 -0.06335 -0.06293 2.72110 D15 0.01085 0.00002 0.00000 0.01495 0.01459 0.02544 D16 -1.78643 -0.00009 0.00000 -0.02031 -0.02058 -1.80701 D17 0.51787 -0.00022 0.00000 0.05560 0.05516 0.57303 D18 2.69474 0.00029 0.00000 0.05522 0.05486 2.74961 D19 -1.58023 0.00057 0.00000 0.06288 0.06257 -1.51766 D20 -2.97522 -0.00066 0.00000 -0.02150 -0.02177 -2.99698 D21 -0.79834 -0.00015 0.00000 -0.02188 -0.02206 -0.82041 D22 1.20986 0.00012 0.00000 -0.01421 -0.01435 1.19551 D23 -1.19137 -0.00266 0.00000 -0.00677 -0.00702 -1.19838 D24 0.98551 -0.00215 0.00000 -0.00716 -0.00731 0.97819 D25 2.99371 -0.00188 0.00000 0.00051 0.00039 2.99411 D26 0.93025 0.00094 0.00000 0.02082 0.02055 0.95079 D27 -1.02076 0.00155 0.00000 0.01242 0.01251 -1.00825 D28 3.04184 0.00113 0.00000 0.02414 0.02477 3.06661 D29 3.05020 -0.00002 0.00000 0.01121 0.01111 3.06131 D30 1.09920 0.00060 0.00000 0.00281 0.00307 1.10227 D31 -1.12139 0.00017 0.00000 0.01452 0.01533 -1.10606 D32 -1.19410 0.00014 0.00000 0.01866 0.01807 -1.17603 D33 3.13808 0.00075 0.00000 0.01026 0.01003 -3.13507 D34 0.91749 0.00032 0.00000 0.02198 0.02229 0.93978 D35 0.00633 0.00001 0.00000 0.00297 0.00292 0.00925 D36 2.17524 0.00053 0.00000 0.00613 0.00583 2.18107 D37 -2.07494 0.00028 0.00000 0.00499 0.00501 -2.06993 D38 -2.16614 -0.00043 0.00000 0.00041 0.00061 -2.16553 D39 0.00276 0.00009 0.00000 0.00356 0.00352 0.00629 D40 2.03577 -0.00016 0.00000 0.00242 0.00270 2.03847 D41 2.08581 -0.00026 0.00000 0.00080 0.00071 2.08652 D42 -2.02846 0.00026 0.00000 0.00396 0.00362 -2.02484 D43 0.00454 0.00000 0.00000 0.00282 0.00280 0.00734 D44 -0.58952 -0.00034 0.00000 0.00182 0.00135 -0.58816 D45 1.61955 0.00022 0.00000 -0.00319 -0.00383 1.61572 D46 -2.60502 -0.00056 0.00000 -0.00759 -0.00803 -2.61305 D47 -0.53160 0.00031 0.00000 -0.05612 -0.05578 -0.58738 D48 2.96735 0.00065 0.00000 0.01208 0.01230 2.97965 D49 1.18011 0.00282 0.00000 0.00059 0.00079 1.18090 D50 -2.70570 -0.00040 0.00000 -0.05991 -0.05969 -2.76540 D51 0.79325 -0.00005 0.00000 0.00829 0.00839 0.80164 D52 -0.99399 0.00212 0.00000 -0.00320 -0.00312 -0.99711 D53 1.56837 -0.00057 0.00000 -0.06546 -0.06525 1.50311 D54 -1.21587 -0.00022 0.00000 0.00274 0.00283 -1.21304 D55 -3.00311 0.00194 0.00000 -0.00875 -0.00868 -3.01179 D56 -1.60203 -0.00045 0.00000 0.01206 0.01264 -1.58939 D57 0.60393 0.00024 0.00000 0.00949 0.00989 0.61382 D58 2.62053 0.00045 0.00000 0.01827 0.01859 2.63912 D59 1.01426 -0.00150 0.00000 -0.01535 -0.01546 0.99880 D60 -0.93577 -0.00094 0.00000 -0.02202 -0.02188 -0.95765 D61 -3.04787 -0.00107 0.00000 -0.02646 -0.02709 -3.07496 D62 -1.10430 -0.00057 0.00000 -0.00532 -0.00555 -1.10985 D63 -3.05432 -0.00001 0.00000 -0.01199 -0.01197 -3.06629 D64 1.11675 -0.00014 0.00000 -0.01643 -0.01718 1.09957 D65 3.13952 -0.00074 0.00000 -0.01377 -0.01358 3.12594 D66 1.18950 -0.00019 0.00000 -0.02043 -0.02000 1.16950 D67 -0.92261 -0.00031 0.00000 -0.02487 -0.02521 -0.94782 D68 -0.38821 -0.00045 0.00000 0.04456 0.04474 -0.34347 D69 0.36307 0.00062 0.00000 -0.05514 -0.05515 0.30792 D70 -1.94494 0.00123 0.00000 -0.04077 -0.04046 -1.98540 D71 0.01577 -0.00067 0.00000 -0.03647 -0.03631 -0.02054 D72 2.77699 -0.00080 0.00000 -0.12181 -0.12191 2.65508 D73 1.18287 0.00195 0.00000 0.03180 0.03203 1.21490 D74 -3.13960 0.00005 0.00000 0.03611 0.03617 -3.10343 D75 -0.37839 -0.00008 0.00000 -0.04923 -0.04943 -0.42781 D76 -0.02931 0.00117 0.00000 0.06341 0.06353 0.03422 D77 3.12316 0.00060 0.00000 0.00614 0.00628 3.12944 D78 0.00326 0.00002 0.00000 0.00224 0.00222 0.00548 D79 1.85975 0.00048 0.00000 0.02933 0.02911 1.88886 D80 -1.70538 0.00045 0.00000 -0.04482 -0.04436 -1.74974 D81 -1.85297 -0.00057 0.00000 -0.03129 -0.03109 -1.88406 D82 0.00352 -0.00011 0.00000 -0.00420 -0.00419 -0.00068 D83 2.72157 -0.00014 0.00000 -0.07835 -0.07766 2.64391 D84 1.69663 -0.00033 0.00000 0.05321 0.05269 1.74932 D85 -2.73007 0.00013 0.00000 0.08030 0.07959 -2.65048 D86 -0.01202 0.00010 0.00000 0.00615 0.00612 -0.00590 D87 0.70835 -0.00136 0.00000 -0.03127 -0.03101 0.67734 D88 2.41490 0.00098 0.00000 0.03930 0.03963 2.45454 D89 -1.18650 0.00060 0.00000 -0.05693 -0.05538 -1.24188 D90 1.93917 -0.00093 0.00000 0.04575 0.04539 1.98456 D91 -1.18303 -0.00188 0.00000 -0.03856 -0.03880 -1.22183 D92 -0.02173 0.00085 0.00000 0.04361 0.04341 0.02168 D93 3.13926 -0.00009 0.00000 -0.04070 -0.04078 3.09848 D94 -2.76775 0.00075 0.00000 0.11949 0.11952 -2.64823 D95 0.39323 -0.00019 0.00000 0.03518 0.03533 0.42857 D96 -0.69315 0.00110 0.00000 0.03537 0.03516 -0.65799 D97 1.21107 -0.00078 0.00000 0.05840 0.05701 1.26807 D98 -2.40795 -0.00090 0.00000 -0.02619 -0.02651 -2.43446 D99 0.03148 -0.00123 0.00000 -0.06596 -0.06613 -0.03466 D100 -3.12545 -0.00048 0.00000 0.00069 0.00044 -3.12501 Item Value Threshold Converged? Maximum Force 0.010014 0.000450 NO RMS Force 0.001672 0.000300 NO Maximum Displacement 0.189621 0.001800 NO RMS Displacement 0.034842 0.001200 NO Predicted change in Energy=-8.643812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.842499 -0.697473 1.438492 2 6 0 0.849059 0.694146 1.434940 3 6 0 1.299988 1.343644 0.292563 4 6 0 2.404975 0.745644 -0.509635 5 6 0 2.402947 -0.772528 -0.499208 6 6 0 1.289158 -1.356188 0.300706 7 1 0 1.177157 2.435318 0.198523 8 1 0 2.378140 1.133337 -1.562920 9 1 0 2.381699 -1.178349 -1.545216 10 1 0 1.151950 -2.445896 0.208592 11 1 0 0.334775 -1.239655 2.248435 12 1 0 0.347593 1.245022 2.243101 13 1 0 3.367740 -1.127564 -0.040405 14 1 0 3.373861 1.105844 -0.062925 15 6 0 -1.470853 1.151080 -0.253890 16 6 0 -0.264643 0.709255 -1.008852 17 6 0 -0.270141 -0.699975 -1.012069 18 6 0 -1.478986 -1.135099 -0.258467 19 1 0 0.181219 1.342488 -1.780006 20 1 0 0.166776 -1.330928 -1.789681 21 8 0 -2.190218 0.009708 0.157389 22 8 0 -1.984990 -2.213293 0.008761 23 8 0 -1.966829 2.231776 0.021894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391640 0.000000 3 C 2.385080 1.389319 0.000000 4 C 2.884288 2.490963 1.490678 0.000000 5 C 2.489038 2.882122 2.514279 1.518209 0.000000 6 C 1.388512 2.384123 2.699865 2.513841 1.490318 7 H 3.385839 2.160568 1.102581 2.205453 3.504236 8 H 3.836474 3.393838 2.156259 1.122691 2.182755 9 H 3.391591 3.838822 3.302722 2.185112 1.122174 10 H 2.159952 3.384603 3.793360 3.503120 2.205932 11 H 1.098978 2.160058 3.380902 3.979207 3.470603 12 H 2.160004 1.099117 2.172874 3.472716 3.976839 13 H 2.957863 3.440788 3.239342 2.157777 1.125778 14 H 3.451666 2.964409 2.117515 1.126070 2.159004 15 C 3.410704 2.905672 2.830769 3.905359 4.332064 16 C 3.032184 2.685643 2.131713 2.716138 3.093777 17 C 2.691323 3.030517 2.888554 3.081964 2.722810 18 C 2.908690 3.410800 3.764372 4.322665 3.906254 19 H 3.867488 3.346974 2.355247 2.629669 3.324126 20 H 3.358417 3.868412 3.573967 3.310620 2.641513 21 O 3.367299 3.367165 3.738876 4.701311 4.705335 22 O 3.512340 4.303374 4.850095 5.319383 4.646270 23 O 4.298788 3.505742 3.396194 4.647987 5.328446 6 7 8 9 10 6 C 0.000000 7 H 3.794536 0.000000 8 H 3.294953 2.498038 0.000000 9 H 2.152371 4.189288 2.311757 0.000000 10 H 1.102169 4.881290 4.177644 2.488936 0.000000 11 H 2.172113 4.291523 4.932834 4.311084 2.506741 12 H 3.380198 2.507047 4.315251 4.935753 4.290582 13 H 2.118756 4.189257 2.899834 1.799809 2.590313 14 H 3.246508 2.580962 1.800611 2.898121 4.198270 15 C 3.769831 2.977566 4.065541 4.683580 4.475626 16 C 2.897463 2.552613 2.733339 3.294520 3.666591 17 C 2.141356 3.659271 3.267700 2.746879 2.561367 18 C 2.832698 4.473456 4.660989 4.069703 2.976266 19 H 3.583258 2.469969 2.217506 3.354378 4.387333 20 H 2.372782 4.377035 3.318758 2.233591 2.491349 21 O 3.740624 4.150240 5.009181 5.021232 4.147614 22 O 3.397044 5.625368 5.719005 4.749097 3.151893 23 O 4.853109 3.155515 4.753626 5.744082 5.625145 11 12 13 14 15 11 H 0.000000 12 H 2.484715 0.000000 13 H 3.801345 4.468205 0.000000 14 H 4.481048 3.807286 2.233530 0.000000 15 C 3.903528 3.090394 5.352549 4.848687 0.000000 16 C 3.842846 3.352175 4.184018 3.780314 1.490006 17 C 3.359771 3.841971 3.789610 4.176196 2.333013 18 C 3.096000 3.906304 4.851635 5.348849 2.286198 19 H 4.787418 4.027726 4.391046 3.632813 2.257213 20 H 4.042639 4.788689 3.653423 4.382344 3.346766 21 O 3.508413 3.509513 5.676566 5.675300 1.410449 22 O 3.368296 4.732142 5.461954 6.303895 3.413550 23 O 4.722890 3.356187 6.304496 5.458744 1.220636 16 17 18 19 20 16 C 0.000000 17 C 1.409244 0.000000 18 C 2.332241 1.489481 0.000000 19 H 1.092912 2.228252 3.348103 0.000000 20 H 2.226693 1.092556 2.256434 2.673472 0.000000 21 O 2.357397 2.357536 1.410450 3.339688 3.338234 22 O 3.540680 2.504582 1.220636 4.531636 2.939907 23 O 2.505582 3.541608 3.413567 2.941392 4.530665 21 22 23 21 O 0.000000 22 O 2.237396 0.000000 23 O 2.237375 4.445125 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874269 -0.690579 1.436108 2 6 0 0.871652 0.701048 1.430704 3 6 0 1.302193 1.351929 0.281271 4 6 0 2.399682 0.760081 -0.535647 5 6 0 2.407757 -0.758056 -0.523273 6 6 0 1.309185 -1.347901 0.292980 7 1 0 1.170894 2.442649 0.187589 8 1 0 2.355487 1.146161 -1.588939 9 1 0 2.374455 -1.165426 -1.568364 10 1 0 1.177844 -2.438608 0.204186 11 1 0 0.381558 -1.234969 2.253804 12 1 0 0.378004 1.249729 2.245148 13 1 0 3.381218 -1.106153 -0.077649 14 1 0 3.372374 1.127216 -0.103079 15 6 0 -1.474740 1.140508 -0.225873 16 6 0 -0.276401 0.705557 -0.997183 17 6 0 -0.272701 -0.703682 -0.998540 18 6 0 -1.467943 -1.145680 -0.227444 19 1 0 0.154404 1.340644 -1.775338 20 1 0 0.157360 -1.332819 -1.781427 21 8 0 -2.180746 -0.004985 0.196937 22 8 0 -1.963055 -2.226796 0.048245 23 8 0 -1.973864 2.218310 0.055499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2640110 0.8517459 0.6459851 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4392247497 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000059 -0.009023 -0.000689 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.509579616413E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 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 -0.004272055 0.002085274 0.007390096 2 6 -0.003899585 -0.001653417 0.007179651 3 6 0.001485661 0.005916132 -0.006973651 4 6 0.001826198 0.002389202 -0.000547258 5 6 0.001387458 -0.002501186 -0.000528508 6 6 0.001431410 -0.005933467 -0.007474425 7 1 -0.000981369 0.000414767 -0.000526188 8 1 -0.000476865 -0.000603601 0.000337834 9 1 -0.000319044 0.000915161 -0.000188946 10 1 -0.001018559 -0.000565385 -0.000656472 11 1 0.000198566 -0.001758368 0.001076027 12 1 0.000309972 0.001764692 0.000969473 13 1 0.000597672 -0.001168583 -0.000074025 14 1 0.000555457 0.000932101 -0.000289540 15 6 -0.002651494 -0.002338647 -0.005127920 16 6 0.004341534 0.005685562 0.003794741 17 6 0.004075615 -0.005400773 0.003850848 18 6 -0.002891459 0.002094266 -0.005723827 19 1 -0.002287836 0.000836376 -0.001711035 20 1 -0.001595212 -0.001094418 -0.001151658 21 8 0.001815735 0.000096538 0.003574928 22 8 0.001179698 0.001045855 0.001558727 23 8 0.001188504 -0.001158083 0.001241127 ------------------------------------------------------------------- Cartesian Forces: Max 0.007474425 RMS 0.002972060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010111875 RMS 0.001379912 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04114 0.00775 0.00988 0.01117 0.01544 Eigenvalues --- 0.01828 0.02133 0.02334 0.02355 0.02516 Eigenvalues --- 0.02617 0.02983 0.03092 0.03453 0.03813 Eigenvalues --- 0.03843 0.03964 0.04152 0.04933 0.05183 Eigenvalues --- 0.05328 0.05485 0.06115 0.06599 0.06811 Eigenvalues --- 0.07113 0.07142 0.07483 0.08841 0.09044 Eigenvalues --- 0.10155 0.10850 0.11296 0.14253 0.15610 Eigenvalues --- 0.15774 0.17064 0.19754 0.24948 0.24961 Eigenvalues --- 0.25185 0.26176 0.29314 0.29506 0.30142 Eigenvalues --- 0.30879 0.30885 0.31336 0.32461 0.33232 Eigenvalues --- 0.33371 0.33405 0.33436 0.33578 0.33603 Eigenvalues --- 0.35483 0.37876 0.42861 0.44098 0.44911 Eigenvalues --- 0.51342 0.95549 0.95554 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D83 D72 1 -0.47587 -0.46462 0.17195 -0.16630 -0.16484 D94 D75 D95 D11 D84 1 0.16054 -0.15936 0.15276 -0.13862 0.13664 RFO step: Lambda0=5.843896493D-04 Lambda=-1.32820245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00986884 RMS(Int)= 0.00024691 Iteration 2 RMS(Cart)= 0.00019588 RMS(Int)= 0.00012271 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00012271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62982 0.00368 0.00000 0.01788 0.01793 2.64774 R2 2.62391 0.01011 0.00000 0.00429 0.00430 2.62820 R3 2.07677 0.00157 0.00000 0.00305 0.00305 2.07982 R4 2.62543 0.00957 0.00000 0.00314 0.00317 2.62860 R5 2.07703 0.00146 0.00000 0.00283 0.00283 2.07986 R6 2.81697 0.00259 0.00000 0.00323 0.00328 2.82026 R7 2.08358 0.00056 0.00000 0.00050 0.00050 2.08408 R8 4.02835 -0.00072 0.00000 0.06332 0.06331 4.09166 R9 2.86900 0.00540 0.00000 0.01024 0.01026 2.87926 R10 2.12158 -0.00036 0.00000 0.00000 0.00003 2.12160 R11 2.12796 0.00066 0.00000 0.00151 0.00151 2.12948 R12 2.81629 0.00257 0.00000 0.00382 0.00382 2.82011 R13 2.12060 -0.00015 0.00000 0.00036 0.00040 2.12100 R14 2.12741 0.00085 0.00000 0.00199 0.00199 2.12940 R15 2.08280 0.00074 0.00000 0.00096 0.00096 2.08376 R16 4.04658 -0.00110 0.00000 0.05398 0.05394 4.10052 R17 4.19048 -0.00002 0.00000 -0.00028 -0.00030 4.19018 R18 4.22088 -0.00025 0.00000 -0.00770 -0.00769 4.21319 R19 2.81570 -0.00138 0.00000 -0.00110 -0.00111 2.81459 R20 2.66536 -0.00076 0.00000 -0.00242 -0.00246 2.66290 R21 2.30667 -0.00123 0.00000 -0.00119 -0.00119 2.30547 R22 2.66309 0.00410 0.00000 -0.00471 -0.00474 2.65834 R23 2.06530 0.00047 0.00000 -0.00061 -0.00064 2.06467 R24 2.81471 -0.00118 0.00000 -0.00070 -0.00067 2.81404 R25 2.06463 0.00052 0.00000 -0.00010 -0.00013 2.06450 R26 2.66536 -0.00064 0.00000 -0.00240 -0.00242 2.66295 R27 2.30667 -0.00107 0.00000 -0.00108 -0.00108 2.30558 A1 2.06098 -0.00076 0.00000 0.00262 0.00258 2.06356 A2 2.09140 0.00138 0.00000 0.00253 0.00252 2.09392 A3 2.11587 -0.00063 0.00000 -0.00298 -0.00300 2.11288 A4 2.06135 -0.00068 0.00000 0.00237 0.00235 2.06370 A5 2.09112 0.00140 0.00000 0.00266 0.00265 2.09377 A6 2.11574 -0.00073 0.00000 -0.00347 -0.00349 2.11225 A7 2.08926 0.00019 0.00000 0.00498 0.00480 2.09405 A8 2.09075 -0.00060 0.00000 0.00301 0.00286 2.09362 A9 1.69576 0.00019 0.00000 -0.00992 -0.00987 1.68589 A10 2.01958 0.00056 0.00000 0.00437 0.00422 2.02381 A11 1.66710 -0.00074 0.00000 -0.01062 -0.01059 1.65651 A12 1.73231 0.00019 0.00000 -0.00808 -0.00808 1.72424 A13 1.97846 0.00049 0.00000 0.00359 0.00356 1.98202 A14 1.92690 -0.00031 0.00000 -0.00180 -0.00179 1.92511 A15 1.87129 -0.00012 0.00000 0.00122 0.00121 1.87250 A16 1.93021 -0.00049 0.00000 -0.00563 -0.00562 1.92459 A17 1.89472 0.00054 0.00000 0.00552 0.00548 1.90020 A18 1.85697 -0.00011 0.00000 -0.00289 -0.00289 1.85408 A19 1.97829 0.00034 0.00000 0.00412 0.00410 1.98239 A20 1.93398 -0.00049 0.00000 -0.00769 -0.00764 1.92634 A21 1.89338 0.00061 0.00000 0.00580 0.00577 1.89915 A22 1.92253 -0.00017 0.00000 0.00112 0.00111 1.92364 A23 1.87363 -0.00012 0.00000 -0.00109 -0.00110 1.87253 A24 1.85674 -0.00017 0.00000 -0.00234 -0.00233 1.85440 A25 2.08798 0.00015 0.00000 0.00515 0.00497 2.09295 A26 2.09148 -0.00048 0.00000 0.00333 0.00318 2.09466 A27 1.69384 0.00016 0.00000 -0.00931 -0.00926 1.68458 A28 2.02126 0.00051 0.00000 0.00403 0.00387 2.02513 A29 1.66608 -0.00064 0.00000 -0.00961 -0.00959 1.65649 A30 1.73260 0.00009 0.00000 -0.01026 -0.01024 1.72236 A31 1.71944 0.00038 0.00000 0.01298 0.01300 1.73244 A32 1.71682 0.00016 0.00000 0.01152 0.01148 1.72830 A33 1.89724 0.00099 0.00000 0.00424 0.00365 1.90089 A34 2.35455 -0.00013 0.00000 -0.00024 -0.00083 2.35372 A35 2.03011 -0.00078 0.00000 -0.00099 -0.00157 2.02854 A36 1.76869 -0.00025 0.00000 -0.00597 -0.00594 1.76275 A37 1.87743 0.00073 0.00000 0.00038 0.00036 1.87779 A38 1.52969 0.00049 0.00000 -0.00852 -0.00852 1.52118 A39 1.86975 -0.00087 0.00000 -0.00121 -0.00122 1.86853 A40 2.11293 0.00050 0.00000 -0.00081 -0.00091 2.11202 A41 2.18876 -0.00008 0.00000 0.00921 0.00920 2.19796 A42 1.87780 0.00084 0.00000 0.00021 0.00021 1.87801 A43 1.76327 -0.00024 0.00000 -0.00543 -0.00542 1.75785 A44 1.53895 0.00031 0.00000 -0.01162 -0.01161 1.52734 A45 1.86935 -0.00083 0.00000 -0.00076 -0.00076 1.86859 A46 2.18653 -0.00009 0.00000 0.01114 0.01108 2.19762 A47 2.11292 0.00049 0.00000 -0.00166 -0.00178 2.11114 A48 1.89791 0.00085 0.00000 0.00379 0.00318 1.90109 A49 2.35356 0.00009 0.00000 0.00057 -0.00012 2.35344 A50 2.03014 -0.00085 0.00000 -0.00081 -0.00151 2.02863 A51 1.85506 -0.00075 0.00000 0.00048 0.00044 1.85550 A52 1.85377 -0.00052 0.00000 0.00179 0.00166 1.85543 A53 1.88984 -0.00006 0.00000 -0.00423 -0.00424 1.88560 D1 0.00181 0.00004 0.00000 0.00203 0.00204 0.00386 D2 2.96064 -0.00017 0.00000 0.01106 0.01110 2.97174 D3 -2.95728 0.00019 0.00000 -0.01082 -0.01084 -2.96812 D4 0.00154 -0.00001 0.00000 -0.00179 -0.00178 -0.00024 D5 0.60831 0.00009 0.00000 -0.02347 -0.02350 0.58481 D6 -2.97591 0.00065 0.00000 0.00928 0.00929 -2.96662 D7 -1.14412 0.00071 0.00000 -0.00779 -0.00777 -1.15189 D8 -2.71846 0.00015 0.00000 -0.00982 -0.00986 -2.72832 D9 -0.01950 0.00071 0.00000 0.02293 0.02293 0.00343 D10 1.81229 0.00077 0.00000 0.00586 0.00587 1.81816 D11 -0.60596 -0.00013 0.00000 0.01927 0.01929 -0.58667 D12 2.98156 -0.00066 0.00000 -0.01298 -0.01299 2.96858 D13 1.14912 -0.00084 0.00000 0.00197 0.00197 1.15108 D14 2.72110 -0.00015 0.00000 0.00942 0.00945 2.73056 D15 0.02544 -0.00068 0.00000 -0.02283 -0.02282 0.00262 D16 -1.80701 -0.00086 0.00000 -0.00788 -0.00787 -1.81488 D17 0.57303 0.00051 0.00000 -0.01808 -0.01812 0.55491 D18 2.74961 -0.00002 0.00000 -0.02425 -0.02429 2.72532 D19 -1.51766 -0.00038 0.00000 -0.02794 -0.02797 -1.54563 D20 -2.99698 0.00073 0.00000 0.01256 0.01256 -2.98442 D21 -0.82041 0.00021 0.00000 0.00638 0.00640 -0.81401 D22 1.19551 -0.00015 0.00000 0.00270 0.00272 1.19823 D23 -1.19838 0.00069 0.00000 -0.00114 -0.00117 -1.19956 D24 0.97819 0.00016 0.00000 -0.00731 -0.00734 0.97086 D25 2.99411 -0.00020 0.00000 -0.01100 -0.01102 2.98309 D26 0.95079 -0.00128 0.00000 -0.00455 -0.00454 0.94625 D27 -1.00825 -0.00047 0.00000 -0.00082 -0.00082 -1.00907 D28 3.06661 -0.00069 0.00000 -0.00760 -0.00759 3.05902 D29 3.06131 -0.00120 0.00000 -0.00348 -0.00347 3.05784 D30 1.10227 -0.00039 0.00000 0.00026 0.00026 1.10253 D31 -1.10606 -0.00061 0.00000 -0.00653 -0.00652 -1.11258 D32 -1.17603 -0.00076 0.00000 -0.00300 -0.00300 -1.17903 D33 -3.13507 0.00006 0.00000 0.00073 0.00073 -3.13435 D34 0.93978 -0.00017 0.00000 -0.00605 -0.00605 0.93373 D35 0.00925 0.00002 0.00000 -0.00148 -0.00149 0.00776 D36 2.18107 -0.00033 0.00000 -0.00290 -0.00292 2.17815 D37 -2.06993 -0.00046 0.00000 -0.00663 -0.00665 -2.07659 D38 -2.16553 0.00044 0.00000 0.00262 0.00260 -2.16293 D39 0.00629 0.00010 0.00000 0.00120 0.00117 0.00746 D40 2.03847 -0.00003 0.00000 -0.00253 -0.00256 2.03590 D41 2.08652 0.00053 0.00000 0.00603 0.00604 2.09257 D42 -2.02484 0.00019 0.00000 0.00461 0.00461 -2.02023 D43 0.00734 0.00006 0.00000 0.00088 0.00088 0.00822 D44 -0.58816 0.00000 0.00000 -0.00184 -0.00182 -0.58998 D45 1.61572 0.00004 0.00000 -0.00267 -0.00264 1.61308 D46 -2.61305 0.00036 0.00000 -0.00075 -0.00074 -2.61378 D47 -0.58738 -0.00044 0.00000 0.02182 0.02186 -0.56552 D48 2.97965 -0.00074 0.00000 -0.00948 -0.00948 2.97017 D49 1.18090 -0.00061 0.00000 0.00626 0.00628 1.18718 D50 -2.76540 0.00008 0.00000 0.02802 0.02803 -2.73737 D51 0.80164 -0.00022 0.00000 -0.00327 -0.00331 0.79833 D52 -0.99711 -0.00009 0.00000 0.01246 0.01245 -0.98466 D53 1.50311 0.00044 0.00000 0.03081 0.03083 1.53394 D54 -1.21304 0.00014 0.00000 -0.00048 -0.00051 -1.21355 D55 -3.01179 0.00027 0.00000 0.01526 0.01525 -2.99654 D56 -1.58939 -0.00019 0.00000 -0.00714 -0.00718 -1.59657 D57 0.61382 -0.00022 0.00000 -0.00661 -0.00665 0.60716 D58 2.63912 -0.00055 0.00000 -0.00862 -0.00867 2.63044 D59 0.99880 0.00043 0.00000 0.00220 0.00218 1.00098 D60 -0.95765 0.00116 0.00000 0.00525 0.00522 -0.95242 D61 -3.07496 0.00061 0.00000 0.00982 0.00977 -3.06519 D62 -1.10985 0.00038 0.00000 0.00059 0.00059 -1.10926 D63 -3.06629 0.00111 0.00000 0.00364 0.00363 -3.06266 D64 1.09957 0.00056 0.00000 0.00820 0.00818 1.10775 D65 3.12594 -0.00002 0.00000 0.00064 0.00065 3.12658 D66 1.16950 0.00072 0.00000 0.00369 0.00368 1.17318 D67 -0.94782 0.00017 0.00000 0.00825 0.00823 -0.93959 D68 -0.34347 -0.00014 0.00000 -0.01614 -0.01612 -0.35959 D69 0.30792 0.00040 0.00000 0.02731 0.02734 0.33525 D70 -1.98540 0.00064 0.00000 0.03059 0.03064 -1.95476 D71 -0.02054 0.00104 0.00000 0.02810 0.02816 0.00763 D72 2.65508 0.00010 0.00000 0.04464 0.04465 2.69973 D73 1.21490 -0.00098 0.00000 -0.03774 -0.03771 1.17719 D74 -3.10343 -0.00058 0.00000 -0.04022 -0.04019 3.13957 D75 -0.42781 -0.00152 0.00000 -0.02369 -0.02370 -0.45151 D76 0.03422 -0.00174 0.00000 -0.04607 -0.04603 -0.01181 D77 3.12944 -0.00045 0.00000 0.00790 0.00797 3.13741 D78 0.00548 -0.00003 0.00000 -0.00063 -0.00062 0.00487 D79 1.88886 -0.00031 0.00000 -0.00701 -0.00698 1.88188 D80 -1.74974 -0.00106 0.00000 0.00933 0.00942 -1.74032 D81 -1.88406 0.00032 0.00000 0.00650 0.00648 -1.87758 D82 -0.00068 0.00005 0.00000 0.00011 0.00011 -0.00056 D83 2.64391 -0.00071 0.00000 0.01645 0.01651 2.66042 D84 1.74932 0.00113 0.00000 -0.00734 -0.00739 1.74193 D85 -2.65048 0.00086 0.00000 -0.01373 -0.01376 -2.66424 D86 -0.00590 0.00011 0.00000 0.00261 0.00264 -0.00325 D87 0.67734 0.00078 0.00000 0.00558 0.00549 0.68283 D88 2.45454 0.00082 0.00000 -0.00664 -0.00667 2.44786 D89 -1.24188 -0.00047 0.00000 0.00945 0.00946 -1.23243 D90 1.98456 -0.00057 0.00000 -0.03057 -0.03061 1.95395 D91 -1.22183 0.00120 0.00000 0.04259 0.04257 -1.17926 D92 0.02168 -0.00112 0.00000 -0.02830 -0.02835 -0.00668 D93 3.09848 0.00066 0.00000 0.04486 0.04482 -3.13989 D94 -2.64823 -0.00023 0.00000 -0.04819 -0.04818 -2.69641 D95 0.42857 0.00155 0.00000 0.02497 0.02500 0.45356 D96 -0.65799 -0.00094 0.00000 -0.01209 -0.01197 -0.66996 D97 1.26807 0.00033 0.00000 -0.01791 -0.01793 1.25015 D98 -2.43446 -0.00089 0.00000 0.00150 0.00155 -2.43291 D99 -0.03466 0.00177 0.00000 0.04616 0.04612 0.01146 D100 -3.12501 0.00034 0.00000 -0.01171 -0.01174 -3.13676 Item Value Threshold Converged? Maximum Force 0.010112 0.000450 NO RMS Force 0.001380 0.000300 NO Maximum Displacement 0.037290 0.001800 NO RMS Displacement 0.009868 0.001200 NO Predicted change in Energy=-3.857019D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831899 -0.701522 1.440121 2 6 0 0.841202 0.699572 1.438101 3 6 0 1.309764 1.353044 0.303073 4 6 0 2.409942 0.749036 -0.504445 5 6 0 2.405636 -0.774573 -0.496290 6 6 0 1.296061 -1.364174 0.308869 7 1 0 1.179817 2.443572 0.202416 8 1 0 2.374773 1.132473 -1.559056 9 1 0 2.376141 -1.170813 -1.545991 10 1 0 1.151005 -2.452681 0.208822 11 1 0 0.320223 -1.246813 2.247677 12 1 0 0.336578 1.253809 2.244034 13 1 0 3.373840 -1.138310 -0.049048 14 1 0 3.383514 1.113144 -0.069219 15 6 0 -1.477103 1.147430 -0.269736 16 6 0 -0.272271 0.707132 -1.026629 17 6 0 -0.277716 -0.699590 -1.029048 18 6 0 -1.485247 -1.133151 -0.273141 19 1 0 0.179761 1.347870 -1.787445 20 1 0 0.166949 -1.340827 -1.793653 21 8 0 -2.177470 0.008972 0.176462 22 8 0 -1.970303 -2.211246 0.028494 23 8 0 -1.954120 2.227959 0.035753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401126 0.000000 3 C 2.396346 1.390995 0.000000 4 C 2.894075 2.497374 1.492415 0.000000 5 C 2.496332 2.891786 2.523226 1.523637 0.000000 6 C 1.390785 2.396061 2.717259 2.523464 1.492337 7 H 3.397731 2.164051 1.102846 2.210048 3.513870 8 H 3.839148 3.394436 2.156484 1.122705 2.183402 9 H 3.394375 3.841768 3.305458 2.184441 1.122385 10 H 2.164367 3.397617 3.810201 3.513498 2.210731 11 H 1.100592 2.171461 3.394103 3.990553 3.478695 12 H 2.171391 1.100614 2.173538 3.479622 3.988071 13 H 2.978233 3.464633 3.254420 2.167617 1.126832 14 H 3.475897 2.984360 2.120517 1.126871 2.168435 15 C 3.416683 2.914073 2.852545 3.914450 4.338327 16 C 3.047680 2.704584 2.165213 2.732892 3.106106 17 C 2.707036 3.049009 2.916839 3.097940 2.736756 18 C 2.913886 3.420465 3.784874 4.332277 3.913738 19 H 3.878463 3.355882 2.376384 2.641666 3.335621 20 H 3.362761 3.880989 3.599893 3.325749 2.648682 21 O 3.340350 3.343807 3.739434 4.696348 4.698022 22 O 3.481996 4.285372 4.851639 5.313552 4.635545 23 O 4.279720 3.480858 3.389672 4.639403 5.320314 6 7 8 9 10 6 C 0.000000 7 H 3.811008 0.000000 8 H 3.299396 2.499937 0.000000 9 H 2.155103 4.189499 2.303324 0.000000 10 H 1.102678 4.896343 4.180471 2.494697 0.000000 11 H 2.173709 4.305919 4.936942 4.315610 2.510229 12 H 3.394010 2.508943 4.316533 4.939929 4.306210 13 H 2.120445 4.207951 2.904258 1.799250 2.595201 14 H 3.261521 2.588455 1.799318 2.900365 4.216221 15 C 3.785945 2.993683 4.061960 4.674458 4.482942 16 C 2.921221 2.575721 2.733356 3.287932 3.679195 17 C 2.169901 3.677007 3.266965 2.744492 2.578157 18 C 2.850926 4.485719 4.656864 4.065941 2.987184 19 H 3.604975 2.481980 2.217349 3.350545 4.401430 20 H 2.386638 4.396802 3.323663 2.229522 2.492889 21 O 3.737443 4.147208 4.999720 5.009402 4.139992 22 O 3.386041 5.623241 5.707930 4.738468 3.135821 23 O 4.851978 3.145764 4.741605 5.727541 5.619621 11 12 13 14 15 11 H 0.000000 12 H 2.500677 0.000000 13 H 3.822473 4.495044 0.000000 14 H 4.507899 3.828151 2.251566 0.000000 15 C 3.911540 3.101579 5.367025 4.864871 0.000000 16 C 3.858760 3.371467 4.201839 3.800821 1.489419 17 C 3.375487 3.860854 3.806145 4.196651 2.329500 18 C 3.102767 3.918264 4.864254 5.365841 2.280599 19 H 4.799408 4.035624 4.405140 3.642997 2.255839 20 H 4.045328 4.802481 3.656339 4.397947 3.349127 21 O 3.479281 3.484955 5.673109 5.674866 1.409147 22 O 3.331878 4.715604 5.451337 6.302735 3.407770 23 O 4.705239 3.327577 6.302866 5.453821 1.220005 16 17 18 19 20 16 C 0.000000 17 C 1.406735 0.000000 18 C 2.329313 1.489128 0.000000 19 H 1.092574 2.230817 3.349751 0.000000 20 H 2.230555 1.092489 2.254958 2.688735 0.000000 21 O 2.358949 2.358894 1.409171 3.347554 3.346582 22 O 3.537447 2.503667 1.220062 4.537369 2.940356 23 O 2.504034 3.537609 3.407685 2.941437 4.536727 21 22 23 21 O 0.000000 22 O 2.234766 0.000000 23 O 2.234633 4.439240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.858668 -0.696277 1.436869 2 6 0 0.860437 0.704844 1.433618 3 6 0 1.311348 1.359833 0.292331 4 6 0 2.404625 0.761020 -0.528321 5 6 0 2.408585 -0.762582 -0.518900 6 6 0 1.312278 -1.357414 0.300462 7 1 0 1.174319 2.449563 0.192429 8 1 0 2.354297 1.143353 -1.582719 9 1 0 2.368169 -1.159881 -1.567837 10 1 0 1.171824 -2.446767 0.203093 11 1 0 0.359997 -1.243600 2.251159 12 1 0 0.362907 1.257069 2.245321 13 1 0 3.384208 -1.120750 -0.083441 14 1 0 3.381566 1.130706 -0.105524 15 6 0 -1.481281 1.138824 -0.245620 16 6 0 -0.283608 0.704322 -1.017083 17 6 0 -0.281545 -0.702411 -1.018314 18 6 0 -1.477247 -1.141771 -0.247106 19 1 0 0.155493 1.346811 -1.783971 20 1 0 0.157012 -1.341920 -1.787877 21 8 0 -2.169939 -0.002978 0.210158 22 8 0 -1.952733 -2.222184 0.061395 23 8 0 -1.960248 2.217049 0.064916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582642 0.8516970 0.6468255 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1016857590 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 0.000470 0.000510 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.513799585599E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9989 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 -0.000178893 0.002106564 -0.000336048 2 6 -0.000531082 -0.002118225 -0.000538701 3 6 0.003169245 0.000427041 0.001829756 4 6 -0.000558023 -0.000259777 0.000644369 5 6 -0.000654749 0.000143309 0.000794514 6 6 0.002831723 -0.000224148 0.001481620 7 1 -0.000702703 -0.000415089 -0.000429378 8 1 -0.000485088 -0.000534970 0.000337775 9 1 -0.000455108 0.000667105 0.000094243 10 1 -0.000633244 0.000379552 -0.000404311 11 1 0.000107672 -0.000342576 -0.000238683 12 1 0.000193679 0.000341283 -0.000187408 13 1 -0.000268227 -0.000148888 -0.000078255 14 1 -0.000295716 0.000024176 -0.000094585 15 6 0.001884135 -0.001084379 0.001440711 16 6 -0.000875031 -0.000960291 -0.001813745 17 6 -0.000964669 0.001002636 -0.001730943 18 6 0.001744344 0.000904535 0.001312245 19 1 -0.000817392 0.000609270 -0.000449337 20 1 -0.000407837 -0.000632775 -0.000133151 21 8 -0.000714995 0.000037003 -0.000587729 22 8 -0.000690698 -0.000669405 -0.000427304 23 8 -0.000697342 0.000748049 -0.000485655 ------------------------------------------------------------------- Cartesian Forces: Max 0.003169245 RMS 0.000979129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001505964 RMS 0.000332801 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04845 0.00774 0.00981 0.01207 0.01542 Eigenvalues --- 0.02120 0.02193 0.02255 0.02399 0.02593 Eigenvalues --- 0.02888 0.02976 0.03116 0.03415 0.03588 Eigenvalues --- 0.03804 0.03943 0.03960 0.04947 0.05162 Eigenvalues --- 0.05293 0.05459 0.06091 0.06645 0.06846 Eigenvalues --- 0.07106 0.07184 0.07543 0.08815 0.09080 Eigenvalues --- 0.10015 0.10929 0.11357 0.14284 0.15652 Eigenvalues --- 0.15736 0.17061 0.19742 0.25000 0.25004 Eigenvalues --- 0.25225 0.26286 0.29306 0.29457 0.30174 Eigenvalues --- 0.30879 0.30890 0.31332 0.32481 0.33194 Eigenvalues --- 0.33342 0.33404 0.33433 0.33578 0.33603 Eigenvalues --- 0.35580 0.38042 0.42858 0.44165 0.45020 Eigenvalues --- 0.51367 0.95549 0.95560 Eigenvectors required to have negative eigenvalues: R8 R16 D94 D72 D83 1 -0.50525 -0.48407 0.15736 -0.15581 -0.15192 D85 D5 D11 D47 D53 1 0.15163 0.13766 -0.13663 -0.13446 -0.13152 RFO step: Lambda0=7.175160360D-05 Lambda=-1.48906549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00359375 RMS(Int)= 0.00002507 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00001319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64774 -0.00151 0.00000 -0.00490 -0.00490 2.64285 R2 2.62820 -0.00031 0.00000 0.00399 0.00399 2.63219 R3 2.07982 -0.00006 0.00000 0.00031 0.00031 2.08012 R4 2.62860 -0.00036 0.00000 0.00387 0.00387 2.63247 R5 2.07986 -0.00005 0.00000 0.00024 0.00024 2.08010 R6 2.82026 -0.00133 0.00000 -0.00248 -0.00250 2.81775 R7 2.08408 -0.00029 0.00000 -0.00054 -0.00054 2.08354 R8 4.09166 0.00132 0.00000 -0.01017 -0.01017 4.08149 R9 2.87926 -0.00082 0.00000 -0.00066 -0.00066 2.87860 R10 2.12160 -0.00012 0.00000 -0.00012 -0.00013 2.12148 R11 2.12948 -0.00028 0.00000 -0.00064 -0.00064 2.12883 R12 2.82011 -0.00138 0.00000 -0.00249 -0.00250 2.81761 R13 2.12100 -0.00006 0.00000 0.00015 0.00014 2.12114 R14 2.12940 -0.00021 0.00000 -0.00040 -0.00040 2.12900 R15 2.08376 -0.00025 0.00000 -0.00045 -0.00045 2.08331 R16 4.10052 0.00113 0.00000 -0.01465 -0.01465 4.08587 R17 4.19018 0.00009 0.00000 0.01131 0.01132 4.20151 R18 4.21319 -0.00005 0.00000 0.00675 0.00677 4.21995 R19 2.81459 -0.00038 0.00000 -0.00173 -0.00173 2.81287 R20 2.66290 -0.00009 0.00000 -0.00072 -0.00072 2.66218 R21 2.30547 0.00081 0.00000 0.00073 0.00073 2.30621 R22 2.65834 -0.00070 0.00000 0.00263 0.00263 2.66097 R23 2.06467 0.00007 0.00000 -0.00019 -0.00018 2.06449 R24 2.81404 -0.00027 0.00000 -0.00123 -0.00123 2.81281 R25 2.06450 0.00004 0.00000 0.00003 0.00004 2.06454 R26 2.66295 -0.00005 0.00000 -0.00066 -0.00067 2.66228 R27 2.30558 0.00076 0.00000 0.00070 0.00070 2.30628 A1 2.06356 0.00010 0.00000 -0.00049 -0.00049 2.06306 A2 2.09392 0.00039 0.00000 0.00448 0.00448 2.09840 A3 2.11288 -0.00049 0.00000 -0.00358 -0.00358 2.10930 A4 2.06370 0.00009 0.00000 -0.00050 -0.00050 2.06320 A5 2.09377 0.00039 0.00000 0.00451 0.00451 2.09829 A6 2.11225 -0.00047 0.00000 -0.00325 -0.00326 2.10900 A7 2.09405 -0.00011 0.00000 -0.00151 -0.00151 2.09255 A8 2.09362 0.00004 0.00000 -0.00009 -0.00009 2.09353 A9 1.68589 0.00010 0.00000 0.00186 0.00186 1.68776 A10 2.02381 0.00024 0.00000 0.00236 0.00235 2.02616 A11 1.65651 -0.00013 0.00000 0.00089 0.00089 1.65739 A12 1.72424 -0.00040 0.00000 -0.00474 -0.00474 1.71949 A13 1.98202 0.00014 0.00000 0.00003 0.00003 1.98205 A14 1.92511 0.00003 0.00000 -0.00055 -0.00057 1.92454 A15 1.87250 -0.00011 0.00000 0.00059 0.00058 1.87308 A16 1.92459 -0.00020 0.00000 -0.00254 -0.00253 1.92206 A17 1.90020 0.00001 0.00000 0.00226 0.00226 1.90247 A18 1.85408 0.00012 0.00000 0.00039 0.00040 1.85448 A19 1.98239 0.00006 0.00000 -0.00035 -0.00035 1.98203 A20 1.92634 -0.00021 0.00000 -0.00343 -0.00343 1.92291 A21 1.89915 0.00007 0.00000 0.00283 0.00283 1.90199 A22 1.92364 0.00011 0.00000 0.00083 0.00082 1.92446 A23 1.87253 -0.00010 0.00000 0.00000 0.00000 1.87253 A24 1.85440 0.00007 0.00000 0.00032 0.00033 1.85473 A25 2.09295 -0.00009 0.00000 -0.00159 -0.00160 2.09135 A26 2.09466 0.00004 0.00000 -0.00012 -0.00012 2.09455 A27 1.68458 0.00010 0.00000 0.00280 0.00281 1.68739 A28 2.02513 0.00020 0.00000 0.00215 0.00216 2.02729 A29 1.65649 -0.00008 0.00000 0.00169 0.00168 1.65817 A30 1.72236 -0.00041 0.00000 -0.00572 -0.00572 1.71664 A31 1.73244 0.00058 0.00000 0.00324 0.00323 1.73567 A32 1.72830 0.00046 0.00000 0.00162 0.00161 1.72991 A33 1.90089 0.00019 0.00000 0.00197 0.00193 1.90282 A34 2.35372 -0.00015 0.00000 -0.00088 -0.00093 2.35279 A35 2.02854 -0.00003 0.00000 -0.00095 -0.00100 2.02753 A36 1.76275 -0.00018 0.00000 0.00048 0.00048 1.76323 A37 1.87779 -0.00022 0.00000 -0.00015 -0.00015 1.87764 A38 1.52118 0.00030 0.00000 0.01212 0.01214 1.53332 A39 1.86853 0.00004 0.00000 -0.00106 -0.00106 1.86748 A40 2.11202 -0.00020 0.00000 -0.00329 -0.00333 2.10869 A41 2.19796 0.00018 0.00000 -0.00223 -0.00229 2.19566 A42 1.87801 -0.00014 0.00000 0.00051 0.00051 1.87852 A43 1.75785 -0.00015 0.00000 0.00098 0.00098 1.75883 A44 1.52734 0.00019 0.00000 0.00933 0.00935 1.53669 A45 1.86859 0.00002 0.00000 -0.00089 -0.00089 1.86770 A46 2.19762 0.00016 0.00000 -0.00177 -0.00181 2.19581 A47 2.11114 -0.00015 0.00000 -0.00304 -0.00307 2.10807 A48 1.90109 0.00014 0.00000 0.00162 0.00159 1.90268 A49 2.35344 -0.00007 0.00000 -0.00044 -0.00046 2.35298 A50 2.02863 -0.00007 0.00000 -0.00109 -0.00112 2.02751 A51 1.85550 -0.00070 0.00000 -0.01245 -0.01244 1.84305 A52 1.85543 -0.00055 0.00000 -0.01024 -0.01023 1.84520 A53 1.88560 -0.00039 0.00000 -0.00150 -0.00150 1.88409 D1 0.00386 -0.00004 0.00000 -0.00099 -0.00099 0.00287 D2 2.97174 -0.00003 0.00000 0.00359 0.00360 2.97534 D3 -2.96812 0.00003 0.00000 -0.00333 -0.00334 -2.97146 D4 -0.00024 0.00004 0.00000 0.00125 0.00126 0.00101 D5 0.58481 -0.00016 0.00000 0.00488 0.00488 0.58969 D6 -2.96662 0.00030 0.00000 0.00660 0.00661 -2.96002 D7 -1.15189 -0.00011 0.00000 0.00155 0.00155 -1.15034 D8 -2.72832 -0.00014 0.00000 0.00806 0.00806 -2.72026 D9 0.00343 0.00032 0.00000 0.00979 0.00979 0.01322 D10 1.81816 -0.00009 0.00000 0.00473 0.00473 1.82290 D11 -0.58667 0.00025 0.00000 -0.00334 -0.00334 -0.59001 D12 2.96858 -0.00027 0.00000 -0.00597 -0.00597 2.96261 D13 1.15108 0.00013 0.00000 -0.00150 -0.00150 1.14959 D14 2.73056 0.00016 0.00000 -0.00878 -0.00877 2.72179 D15 0.00262 -0.00037 0.00000 -0.01141 -0.01140 -0.00878 D16 -1.81488 0.00003 0.00000 -0.00693 -0.00693 -1.82180 D17 0.55491 -0.00022 0.00000 0.00384 0.00384 0.55875 D18 2.72532 -0.00035 0.00000 0.00007 0.00008 2.72540 D19 -1.54563 -0.00024 0.00000 0.00058 0.00058 -1.54505 D20 -2.98442 0.00025 0.00000 0.00586 0.00586 -2.97856 D21 -0.81401 0.00012 0.00000 0.00209 0.00210 -0.81191 D22 1.19823 0.00022 0.00000 0.00260 0.00260 1.20083 D23 -1.19956 -0.00023 0.00000 0.00142 0.00142 -1.19814 D24 0.97086 -0.00036 0.00000 -0.00234 -0.00235 0.96851 D25 2.98309 -0.00025 0.00000 -0.00183 -0.00184 2.98125 D26 0.94625 0.00000 0.00000 -0.00015 -0.00015 0.94610 D27 -1.00907 0.00010 0.00000 0.00086 0.00087 -1.00820 D28 3.05902 -0.00016 0.00000 -0.00109 -0.00108 3.05793 D29 3.05784 -0.00013 0.00000 -0.00121 -0.00120 3.05664 D30 1.10253 -0.00002 0.00000 -0.00019 -0.00019 1.10234 D31 -1.11258 -0.00028 0.00000 -0.00215 -0.00214 -1.11471 D32 -1.17903 0.00002 0.00000 0.00057 0.00057 -1.17846 D33 -3.13435 0.00013 0.00000 0.00159 0.00159 -3.13276 D34 0.93373 -0.00014 0.00000 -0.00037 -0.00036 0.93337 D35 0.00776 0.00001 0.00000 -0.00008 -0.00008 0.00768 D36 2.17815 0.00003 0.00000 -0.00193 -0.00194 2.17621 D37 -2.07659 0.00005 0.00000 -0.00183 -0.00183 -2.07842 D38 -2.16293 0.00001 0.00000 0.00261 0.00262 -2.16032 D39 0.00746 0.00004 0.00000 0.00076 0.00076 0.00822 D40 2.03590 0.00005 0.00000 0.00086 0.00087 2.03677 D41 2.09257 -0.00003 0.00000 0.00225 0.00225 2.09482 D42 -2.02023 0.00000 0.00000 0.00040 0.00039 -2.01983 D43 0.00822 0.00001 0.00000 0.00051 0.00050 0.00872 D44 -0.58998 -0.00003 0.00000 0.00093 0.00091 -0.58907 D45 1.61308 0.00003 0.00000 -0.00128 -0.00130 1.61178 D46 -2.61378 0.00001 0.00000 0.00030 0.00029 -2.61350 D47 -0.56552 0.00019 0.00000 -0.00418 -0.00417 -0.56970 D48 2.97017 -0.00022 0.00000 -0.00536 -0.00536 2.96481 D49 1.18718 0.00024 0.00000 -0.00020 -0.00019 1.18699 D50 -2.73737 0.00033 0.00000 -0.00003 -0.00002 -2.73739 D51 0.79833 -0.00008 0.00000 -0.00121 -0.00121 0.79712 D52 -0.98466 0.00038 0.00000 0.00395 0.00396 -0.98070 D53 1.53394 0.00024 0.00000 -0.00084 -0.00084 1.53311 D54 -1.21355 -0.00017 0.00000 -0.00203 -0.00203 -1.21557 D55 -2.99654 0.00030 0.00000 0.00314 0.00315 -2.99339 D56 -1.59657 -0.00007 0.00000 -0.00215 -0.00214 -1.59871 D57 0.60716 -0.00006 0.00000 -0.00450 -0.00449 0.60268 D58 2.63044 -0.00008 0.00000 -0.00390 -0.00389 2.62655 D59 1.00098 -0.00007 0.00000 -0.00026 -0.00026 1.00072 D60 -0.95242 0.00001 0.00000 0.00013 0.00014 -0.95229 D61 -3.06519 0.00014 0.00000 0.00135 0.00135 -3.06384 D62 -1.10926 0.00002 0.00000 0.00058 0.00058 -1.10868 D63 -3.06266 0.00010 0.00000 0.00098 0.00098 -3.06169 D64 1.10775 0.00023 0.00000 0.00219 0.00219 1.10994 D65 3.12658 -0.00010 0.00000 -0.00099 -0.00099 3.12559 D66 1.17318 -0.00001 0.00000 -0.00060 -0.00059 1.17259 D67 -0.93959 0.00012 0.00000 0.00062 0.00062 -0.93897 D68 -0.35959 -0.00025 0.00000 0.00520 0.00520 -0.35440 D69 0.33525 0.00037 0.00000 -0.00014 -0.00015 0.33511 D70 -1.95476 0.00002 0.00000 -0.00647 -0.00647 -1.96123 D71 0.00763 -0.00029 0.00000 -0.00679 -0.00680 0.00083 D72 2.69973 -0.00017 0.00000 -0.02042 -0.02042 2.67931 D73 1.17719 0.00059 0.00000 0.01310 0.01310 1.19029 D74 3.13957 0.00029 0.00000 0.01278 0.01277 -3.13084 D75 -0.45151 0.00040 0.00000 -0.00085 -0.00085 -0.45236 D76 -0.01181 0.00044 0.00000 0.01050 0.01050 -0.00131 D77 3.13741 -0.00001 0.00000 -0.00496 -0.00497 3.13244 D78 0.00487 -0.00003 0.00000 -0.00039 -0.00039 0.00448 D79 1.88188 -0.00026 0.00000 0.00056 0.00055 1.88243 D80 -1.74032 -0.00024 0.00000 -0.01226 -0.01226 -1.75258 D81 -1.87758 0.00025 0.00000 -0.00041 -0.00041 -1.87798 D82 -0.00056 0.00003 0.00000 0.00053 0.00053 -0.00003 D83 2.66042 0.00004 0.00000 -0.01229 -0.01228 2.64814 D84 1.74193 0.00026 0.00000 0.01441 0.01441 1.75634 D85 -2.66424 0.00004 0.00000 0.01535 0.01534 -2.64889 D86 -0.00325 0.00005 0.00000 0.00253 0.00253 -0.00072 D87 0.68283 -0.00022 0.00000 -0.00343 -0.00338 0.67945 D88 2.44786 -0.00027 0.00000 0.00422 0.00423 2.45210 D89 -1.23243 -0.00021 0.00000 -0.01189 -0.01184 -1.24427 D90 1.95395 0.00003 0.00000 0.00657 0.00657 1.96052 D91 -1.17926 -0.00050 0.00000 -0.00812 -0.00812 -1.18738 D92 -0.00668 0.00024 0.00000 0.00590 0.00590 -0.00077 D93 -3.13989 -0.00029 0.00000 -0.00879 -0.00879 3.13451 D94 -2.69641 0.00012 0.00000 0.01757 0.01756 -2.67885 D95 0.45356 -0.00040 0.00000 0.00288 0.00287 0.45643 D96 -0.66996 0.00015 0.00000 0.00051 0.00049 -0.66947 D97 1.25015 0.00015 0.00000 0.00782 0.00779 1.25794 D98 -2.43291 0.00023 0.00000 -0.00603 -0.00603 -2.43895 D99 0.01146 -0.00042 0.00000 -0.01017 -0.01017 0.00129 D100 -3.13676 0.00000 0.00000 0.00144 0.00144 -3.13532 Item Value Threshold Converged? Maximum Force 0.001506 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.014927 0.001800 NO RMS Displacement 0.003599 0.001200 NO Predicted change in Energy=-3.870070D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833141 -0.700195 1.442552 2 6 0 0.842433 0.698308 1.440919 3 6 0 1.309465 1.352450 0.303135 4 6 0 2.409874 0.748971 -0.502012 5 6 0 2.405009 -0.774292 -0.494688 6 6 0 1.294665 -1.362920 0.307674 7 1 0 1.174483 2.441857 0.200113 8 1 0 2.373846 1.130301 -1.557288 9 1 0 2.375179 -1.166375 -1.546020 10 1 0 1.143937 -2.450125 0.204543 11 1 0 0.327029 -1.250089 2.250714 12 1 0 0.344477 1.256647 2.248339 13 1 0 3.371965 -1.141581 -0.048188 14 1 0 3.382778 1.114784 -0.067604 15 6 0 -1.472952 1.146319 -0.267710 16 6 0 -0.268077 0.707668 -1.023695 17 6 0 -0.273311 -0.700445 -1.025539 18 6 0 -1.481290 -1.132422 -0.270723 19 1 0 0.173527 1.346128 -1.792376 20 1 0 0.162955 -1.340296 -1.796150 21 8 0 -2.178805 0.008966 0.171398 22 8 0 -1.971046 -2.210507 0.024789 23 8 0 -1.956410 2.227160 0.027937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398535 0.000000 3 C 2.395518 1.393044 0.000000 4 C 2.892664 2.496882 1.491090 0.000000 5 C 2.495828 2.890807 2.521858 1.523289 0.000000 6 C 1.392895 2.395291 2.715415 2.521779 1.491016 7 H 3.395977 2.165599 1.102561 2.210211 3.512913 8 H 3.837125 3.394272 2.154862 1.122638 2.181184 9 H 3.395109 3.840332 3.301454 2.181675 1.122461 10 H 2.165991 3.395903 3.807453 3.512269 2.210801 11 H 1.100754 2.172018 3.395800 3.988984 3.475862 12 H 2.171939 1.100741 2.173522 3.476785 3.986816 13 H 2.977038 3.464269 3.255384 2.169277 1.126618 14 H 3.474963 2.983696 2.119566 1.126531 2.169572 15 C 3.413601 2.912239 2.847841 3.910131 4.333456 16 C 3.045839 2.703265 2.159829 2.728604 3.101845 17 C 2.704757 3.047098 2.912891 3.094248 2.731419 18 C 2.911824 3.417745 3.780505 4.328313 3.909186 19 H 3.884236 3.364714 2.383603 2.650072 3.340611 20 H 3.368689 3.885384 3.601717 3.329936 2.653482 21 O 3.345230 3.348844 3.740366 4.696496 4.697714 22 O 3.486339 4.287458 4.851174 5.313049 4.634913 23 O 4.283939 3.488184 3.392166 4.640078 5.320134 6 7 8 9 10 6 C 0.000000 7 H 3.808194 0.000000 8 H 3.295279 2.499422 0.000000 9 H 2.154604 4.184494 2.296703 0.000000 10 H 1.102438 4.892080 4.175664 2.495685 0.000000 11 H 2.173582 4.307390 4.935240 4.314756 2.508833 12 H 3.395758 2.507760 4.314753 4.938820 4.307714 13 H 2.119151 4.210891 2.904319 1.799360 2.596203 14 H 3.261911 2.590243 1.799262 2.899078 4.218418 15 C 3.779822 2.984324 4.057230 4.668055 4.472755 16 C 2.915826 2.566339 2.728204 3.282021 3.670696 17 C 2.162147 3.670476 3.262181 2.739067 2.565750 18 C 2.844925 4.477755 4.651584 4.062005 2.975573 19 H 3.606397 2.484461 2.223342 3.349721 4.397831 20 H 2.389007 4.394649 3.323994 2.233103 2.489341 21 O 3.737063 4.142986 4.997237 5.006967 4.133865 22 O 3.385749 5.618682 5.704563 4.737860 3.129352 23 O 4.851435 3.142966 4.739953 5.723293 5.614297 11 12 13 14 15 11 H 0.000000 12 H 2.506798 0.000000 13 H 3.816852 4.493463 0.000000 14 H 4.506088 3.822955 2.256474 0.000000 15 C 3.914737 3.105756 5.362452 4.859954 0.000000 16 C 3.861181 3.373841 4.197766 3.795866 1.488506 17 C 3.375848 3.863955 3.799717 4.192813 2.328944 18 C 3.105078 3.922595 4.858363 5.361935 2.278758 19 H 4.807336 4.045319 4.411450 3.650705 2.252870 20 H 4.051193 4.809881 3.659590 4.402561 3.345979 21 O 3.491129 3.498192 5.673009 5.675488 1.408764 22 O 3.340403 4.725143 5.449375 6.303136 3.406161 23 O 4.716576 3.341580 6.304426 5.454671 1.220392 16 17 18 19 20 16 C 0.000000 17 C 1.408124 0.000000 18 C 2.329116 1.488477 0.000000 19 H 1.092481 2.230732 3.346200 0.000000 20 H 2.230837 1.092510 2.252483 2.686447 0.000000 21 O 2.359516 2.359414 1.408817 3.343334 3.342992 22 O 3.537678 2.503154 1.220433 4.533314 2.937183 23 O 2.503049 3.537443 3.406131 2.937072 4.532741 21 22 23 21 O 0.000000 22 O 2.233992 0.000000 23 O 2.233926 4.437692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861577 -0.695792 1.437786 2 6 0 0.863381 0.702740 1.435718 3 6 0 1.310969 1.359032 0.291376 4 6 0 2.403224 0.761195 -0.528941 5 6 0 2.406592 -0.762070 -0.521217 6 6 0 1.310727 -1.356378 0.296713 7 1 0 1.168748 2.447673 0.190013 8 1 0 2.350418 1.142018 -1.583692 9 1 0 2.364166 -1.154614 -1.571944 10 1 0 1.164377 -2.444401 0.195935 11 1 0 0.369750 -1.248141 2.253063 12 1 0 0.373783 1.258652 2.249897 13 1 0 3.381640 -1.124065 -0.088194 14 1 0 3.380137 1.132319 -0.108251 15 6 0 -1.478014 1.137895 -0.240482 16 6 0 -0.281497 0.705457 -1.013136 17 6 0 -0.279240 -0.702665 -1.014600 18 6 0 -1.474230 -1.140858 -0.242881 19 1 0 0.145908 1.346038 -1.788053 20 1 0 0.149623 -1.340405 -1.791094 21 8 0 -2.171582 -0.003078 0.208697 22 8 0 -1.954048 -2.221454 0.059682 23 8 0 -1.963055 2.216229 0.061658 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593505 0.8519601 0.6471251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1873348691 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000157 -0.000318 -0.000020 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514420671457E-01 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 0.9989 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 -0.000155876 0.001490381 0.000149264 2 6 -0.000293007 -0.001502145 -0.000001889 3 6 0.000500824 -0.000028467 0.000459226 4 6 0.000223656 -0.000165452 0.000189443 5 6 0.000213437 0.000100180 0.000292228 6 6 0.000287145 0.000134450 0.000151964 7 1 -0.000401581 -0.000171724 -0.000191406 8 1 -0.000392645 -0.000304712 0.000204517 9 1 -0.000421427 0.000369899 0.000107125 10 1 -0.000303667 0.000119708 -0.000110359 11 1 0.000091539 -0.000052837 -0.000204334 12 1 0.000111644 0.000062226 -0.000182201 13 1 -0.000065041 0.000043586 -0.000068424 14 1 -0.000054402 -0.000089348 -0.000030671 15 6 -0.000069349 0.000390893 0.000205300 16 6 0.000926560 0.000324988 -0.000345268 17 6 0.000741489 -0.000475440 -0.000374274 18 6 0.000109747 -0.000377428 0.000438574 19 1 -0.000536552 0.000673816 -0.000493364 20 1 -0.000336872 -0.000611603 -0.000316713 21 8 0.000079293 0.000006052 0.000280016 22 8 -0.000150610 -0.000333916 -0.000145868 23 8 -0.000104307 0.000396894 -0.000012886 ------------------------------------------------------------------- Cartesian Forces: Max 0.001502145 RMS 0.000400441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001221024 RMS 0.000190950 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04893 0.00744 0.01000 0.01291 0.01540 Eigenvalues --- 0.01646 0.02130 0.02271 0.02422 0.02602 Eigenvalues --- 0.02851 0.03012 0.03128 0.03302 0.03460 Eigenvalues --- 0.03800 0.03916 0.03963 0.04939 0.05162 Eigenvalues --- 0.05286 0.05491 0.05977 0.06652 0.06860 Eigenvalues --- 0.07137 0.07269 0.07525 0.08598 0.09081 Eigenvalues --- 0.09799 0.10895 0.11332 0.14275 0.15665 Eigenvalues --- 0.15684 0.17071 0.19770 0.24999 0.25010 Eigenvalues --- 0.25193 0.26280 0.29311 0.29452 0.30210 Eigenvalues --- 0.30879 0.30889 0.31328 0.32530 0.33223 Eigenvalues --- 0.33347 0.33405 0.33439 0.33578 0.33607 Eigenvalues --- 0.35391 0.38038 0.42854 0.44191 0.44993 Eigenvalues --- 0.51331 0.95538 0.95549 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D83 D94 1 -0.51531 -0.50086 0.15127 -0.15029 0.14877 D72 D5 D84 D80 D47 1 -0.14709 0.13534 0.13246 -0.13007 -0.12931 RFO step: Lambda0=1.978562300D-06 Lambda=-9.36547739D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00405890 RMS(Int)= 0.00002270 Iteration 2 RMS(Cart)= 0.00002061 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64285 -0.00122 0.00000 -0.00588 -0.00588 2.63697 R2 2.63219 0.00008 0.00000 -0.00102 -0.00102 2.63117 R3 2.08012 -0.00017 0.00000 -0.00089 -0.00089 2.07924 R4 2.63247 0.00002 0.00000 -0.00127 -0.00127 2.63121 R5 2.08010 -0.00015 0.00000 -0.00085 -0.00085 2.07925 R6 2.81775 -0.00024 0.00000 -0.00208 -0.00209 2.81566 R7 2.08354 -0.00010 0.00000 -0.00080 -0.00080 2.08274 R8 4.08149 -0.00014 0.00000 0.00874 0.00874 4.09023 R9 2.87860 -0.00041 0.00000 -0.00261 -0.00261 2.87599 R10 2.12148 -0.00007 0.00000 0.00007 0.00005 2.12153 R11 2.12883 -0.00009 0.00000 -0.00069 -0.00069 2.12814 R12 2.81761 -0.00027 0.00000 -0.00181 -0.00181 2.81580 R13 2.12114 -0.00005 0.00000 0.00039 0.00040 2.12154 R14 2.12900 -0.00010 0.00000 -0.00071 -0.00071 2.12829 R15 2.08331 -0.00007 0.00000 -0.00059 -0.00059 2.08271 R16 4.08587 -0.00023 0.00000 0.00167 0.00167 4.08753 R17 4.20151 0.00001 0.00000 0.01294 0.01294 4.21444 R18 4.21995 -0.00007 0.00000 0.00435 0.00437 4.22432 R19 2.81287 0.00035 0.00000 0.00169 0.00169 2.81456 R20 2.66218 0.00042 0.00000 0.00134 0.00134 2.66352 R21 2.30621 0.00039 0.00000 0.00088 0.00088 2.30709 R22 2.66097 0.00071 0.00000 0.00210 0.00210 2.66307 R23 2.06449 0.00031 0.00000 0.00072 0.00073 2.06522 R24 2.81281 0.00029 0.00000 0.00166 0.00166 2.81448 R25 2.06454 0.00024 0.00000 0.00059 0.00059 2.06514 R26 2.66228 0.00045 0.00000 0.00133 0.00133 2.66361 R27 2.30628 0.00032 0.00000 0.00074 0.00074 2.30702 A1 2.06306 0.00011 0.00000 0.00063 0.00063 2.06369 A2 2.09840 0.00011 0.00000 0.00290 0.00290 2.10130 A3 2.10930 -0.00022 0.00000 -0.00274 -0.00275 2.10655 A4 2.06320 0.00012 0.00000 0.00080 0.00080 2.06401 A5 2.09829 0.00011 0.00000 0.00293 0.00292 2.10120 A6 2.10900 -0.00022 0.00000 -0.00245 -0.00247 2.10653 A7 2.09255 -0.00007 0.00000 0.00102 0.00102 2.09356 A8 2.09353 0.00001 0.00000 0.00026 0.00021 2.09374 A9 1.68776 0.00006 0.00000 -0.00189 -0.00188 1.68588 A10 2.02616 0.00013 0.00000 0.00368 0.00365 2.02981 A11 1.65739 0.00001 0.00000 -0.00133 -0.00134 1.65605 A12 1.71949 -0.00025 0.00000 -0.00926 -0.00925 1.71024 A13 1.98205 0.00001 0.00000 0.00009 0.00009 1.98214 A14 1.92454 -0.00009 0.00000 -0.00170 -0.00172 1.92283 A15 1.87308 0.00009 0.00000 0.00269 0.00269 1.87577 A16 1.92206 0.00003 0.00000 -0.00350 -0.00349 1.91857 A17 1.90247 -0.00010 0.00000 0.00141 0.00141 1.90388 A18 1.85448 0.00007 0.00000 0.00132 0.00132 1.85580 A19 1.98203 -0.00002 0.00000 0.00012 0.00012 1.98215 A20 1.92291 0.00002 0.00000 -0.00522 -0.00521 1.91770 A21 1.90199 -0.00009 0.00000 0.00187 0.00186 1.90385 A22 1.92446 -0.00006 0.00000 0.00056 0.00053 1.92500 A23 1.87253 0.00010 0.00000 0.00165 0.00166 1.87419 A24 1.85473 0.00005 0.00000 0.00135 0.00135 1.85609 A25 2.09135 -0.00007 0.00000 0.00109 0.00108 2.09243 A26 2.09455 0.00000 0.00000 -0.00032 -0.00035 2.09420 A27 1.68739 0.00006 0.00000 -0.00062 -0.00061 1.68678 A28 2.02729 0.00012 0.00000 0.00321 0.00319 2.03048 A29 1.65817 0.00003 0.00000 -0.00038 -0.00039 1.65778 A30 1.71664 -0.00022 0.00000 -0.00909 -0.00908 1.70756 A31 1.73567 0.00034 0.00000 0.00786 0.00786 1.74353 A32 1.72991 0.00028 0.00000 0.00690 0.00686 1.73677 A33 1.90282 -0.00021 0.00000 -0.00068 -0.00068 1.90214 A34 2.35279 -0.00002 0.00000 -0.00062 -0.00063 2.35216 A35 2.02753 0.00024 0.00000 0.00135 0.00134 2.02888 A36 1.76323 -0.00023 0.00000 -0.00495 -0.00495 1.75828 A37 1.87764 -0.00018 0.00000 -0.00121 -0.00122 1.87642 A38 1.53332 0.00031 0.00000 0.01030 0.01029 1.54361 A39 1.86748 0.00006 0.00000 0.00014 0.00014 1.86761 A40 2.10869 -0.00019 0.00000 -0.00563 -0.00562 2.10307 A41 2.19566 0.00015 0.00000 0.00260 0.00257 2.19823 A42 1.87852 -0.00014 0.00000 -0.00106 -0.00106 1.87746 A43 1.75883 -0.00022 0.00000 -0.00410 -0.00410 1.75472 A44 1.53669 0.00025 0.00000 0.00526 0.00525 1.54194 A45 1.86770 0.00003 0.00000 0.00014 0.00013 1.86783 A46 2.19581 0.00012 0.00000 0.00351 0.00350 2.19931 A47 2.10807 -0.00013 0.00000 -0.00424 -0.00423 2.10384 A48 1.90268 -0.00017 0.00000 -0.00067 -0.00066 1.90202 A49 2.35298 -0.00004 0.00000 -0.00063 -0.00063 2.35235 A50 2.02751 0.00022 0.00000 0.00129 0.00129 2.02881 A51 1.84305 -0.00053 0.00000 -0.01308 -0.01305 1.83000 A52 1.84520 -0.00045 0.00000 -0.01159 -0.01159 1.83360 A53 1.88409 0.00029 0.00000 0.00106 0.00106 1.88515 D1 0.00287 -0.00002 0.00000 -0.00240 -0.00241 0.00046 D2 2.97534 -0.00002 0.00000 0.00583 0.00585 2.98119 D3 -2.97146 0.00000 0.00000 -0.00739 -0.00741 -2.97886 D4 0.00101 0.00001 0.00000 0.00084 0.00085 0.00186 D5 0.58969 -0.00005 0.00000 -0.00237 -0.00237 0.58731 D6 -2.96002 0.00012 0.00000 0.00944 0.00943 -2.95058 D7 -1.15034 -0.00010 0.00000 -0.00179 -0.00178 -1.15212 D8 -2.72026 -0.00004 0.00000 0.00322 0.00321 -2.71705 D9 0.01322 0.00013 0.00000 0.01503 0.01502 0.02823 D10 1.82290 -0.00010 0.00000 0.00380 0.00380 1.82670 D11 -0.59001 0.00009 0.00000 0.00450 0.00451 -0.58550 D12 2.96261 -0.00014 0.00000 -0.01004 -0.01003 2.95257 D13 1.14959 0.00012 0.00000 0.00202 0.00202 1.15160 D14 2.72179 0.00005 0.00000 -0.00433 -0.00432 2.71747 D15 -0.00878 -0.00018 0.00000 -0.01888 -0.01886 -0.02764 D16 -1.82180 0.00008 0.00000 -0.00681 -0.00681 -1.82861 D17 0.55875 -0.00011 0.00000 -0.00182 -0.00181 0.55693 D18 2.72540 -0.00014 0.00000 -0.00768 -0.00768 2.71772 D19 -1.54505 -0.00005 0.00000 -0.00550 -0.00551 -1.55056 D20 -2.97856 0.00008 0.00000 0.01143 0.01145 -2.96711 D21 -0.81191 0.00006 0.00000 0.00557 0.00559 -0.80632 D22 1.20083 0.00015 0.00000 0.00775 0.00776 1.20859 D23 -1.19814 -0.00017 0.00000 0.00099 0.00099 -1.19715 D24 0.96851 -0.00020 0.00000 -0.00487 -0.00487 0.96364 D25 2.98125 -0.00011 0.00000 -0.00269 -0.00270 2.97855 D26 0.94610 0.00002 0.00000 -0.00025 -0.00023 0.94587 D27 -1.00820 0.00011 0.00000 0.00208 0.00209 -1.00611 D28 3.05793 -0.00013 0.00000 -0.00425 -0.00424 3.05369 D29 3.05664 -0.00004 0.00000 0.00022 0.00023 3.05687 D30 1.10234 0.00005 0.00000 0.00255 0.00256 1.10490 D31 -1.11471 -0.00019 0.00000 -0.00378 -0.00378 -1.11849 D32 -1.17846 0.00005 0.00000 0.00209 0.00210 -1.17636 D33 -3.13276 0.00014 0.00000 0.00443 0.00442 -3.12834 D34 0.93337 -0.00010 0.00000 -0.00191 -0.00191 0.93146 D35 0.00768 0.00000 0.00000 -0.00275 -0.00275 0.00493 D36 2.17621 -0.00008 0.00000 -0.00597 -0.00599 2.17022 D37 -2.07842 -0.00005 0.00000 -0.00621 -0.00622 -2.08464 D38 -2.16032 0.00009 0.00000 0.00214 0.00214 -2.15817 D39 0.00822 0.00001 0.00000 -0.00109 -0.00110 0.00712 D40 2.03677 0.00004 0.00000 -0.00133 -0.00133 2.03544 D41 2.09482 0.00005 0.00000 0.00170 0.00171 2.09653 D42 -2.01983 -0.00003 0.00000 -0.00152 -0.00153 -2.02137 D43 0.00872 0.00000 0.00000 -0.00176 -0.00177 0.00696 D44 -0.58907 0.00015 0.00000 0.00056 0.00055 -0.58852 D45 1.61178 0.00011 0.00000 -0.00308 -0.00308 1.60870 D46 -2.61350 0.00005 0.00000 -0.00248 -0.00249 -2.61598 D47 -0.56970 0.00010 0.00000 0.00511 0.00512 -0.56458 D48 2.96481 -0.00004 0.00000 -0.00548 -0.00549 2.95932 D49 1.18699 0.00018 0.00000 0.00437 0.00438 1.19137 D50 -2.73739 0.00014 0.00000 0.01147 0.01148 -2.72591 D51 0.79712 0.00000 0.00000 0.00088 0.00088 0.79799 D52 -0.98070 0.00021 0.00000 0.01074 0.01074 -0.96996 D53 1.53311 0.00005 0.00000 0.00867 0.00867 1.54178 D54 -1.21557 -0.00009 0.00000 -0.00192 -0.00193 -1.21751 D55 -2.99339 0.00012 0.00000 0.00793 0.00793 -2.98546 D56 -1.59871 -0.00013 0.00000 -0.00710 -0.00714 -1.60585 D57 0.60268 -0.00018 0.00000 -0.01033 -0.01037 0.59231 D58 2.62655 -0.00007 0.00000 -0.00736 -0.00739 2.61916 D59 1.00072 -0.00009 0.00000 0.00242 0.00241 1.00313 D60 -0.95229 0.00001 0.00000 0.00434 0.00433 -0.94796 D61 -3.06384 0.00011 0.00000 0.00791 0.00791 -3.05593 D62 -1.10868 -0.00003 0.00000 0.00148 0.00149 -1.10720 D63 -3.06169 0.00007 0.00000 0.00341 0.00341 -3.05828 D64 1.10994 0.00016 0.00000 0.00698 0.00698 1.11693 D65 3.12559 -0.00013 0.00000 -0.00014 -0.00014 3.12545 D66 1.17259 -0.00002 0.00000 0.00178 0.00178 1.17437 D67 -0.93897 0.00007 0.00000 0.00536 0.00536 -0.93361 D68 -0.35440 -0.00006 0.00000 0.00140 0.00139 -0.35301 D69 0.33511 0.00011 0.00000 0.01318 0.01318 0.34829 D70 -1.96123 0.00028 0.00000 0.00742 0.00742 -1.95381 D71 0.00083 0.00001 0.00000 0.00410 0.00410 0.00492 D72 2.67931 0.00010 0.00000 -0.00045 -0.00045 2.67886 D73 1.19029 0.00020 0.00000 0.00101 0.00101 1.19130 D74 -3.13084 -0.00007 0.00000 -0.00230 -0.00230 -3.13315 D75 -0.45236 0.00002 0.00000 -0.00685 -0.00685 -0.45921 D76 -0.00131 -0.00001 0.00000 -0.00494 -0.00494 -0.00625 D77 3.13244 0.00006 0.00000 0.00011 0.00011 3.13255 D78 0.00448 -0.00002 0.00000 -0.00264 -0.00264 0.00183 D79 1.88243 -0.00032 0.00000 -0.00767 -0.00767 1.87476 D80 -1.75258 -0.00030 0.00000 -0.01034 -0.01033 -1.76291 D81 -1.87798 0.00029 0.00000 0.00341 0.00341 -1.87458 D82 -0.00003 -0.00001 0.00000 -0.00163 -0.00162 -0.00165 D83 2.64814 0.00001 0.00000 -0.00429 -0.00429 2.64386 D84 1.75634 0.00031 0.00000 0.01111 0.01112 1.76746 D85 -2.64889 0.00001 0.00000 0.00608 0.00610 -2.64280 D86 -0.00072 0.00002 0.00000 0.00341 0.00343 0.00271 D87 0.67945 -0.00003 0.00000 -0.00276 -0.00271 0.67674 D88 2.45210 -0.00012 0.00000 -0.00282 -0.00282 2.44928 D89 -1.24427 -0.00006 0.00000 -0.00961 -0.00960 -1.25387 D90 1.96052 -0.00023 0.00000 -0.00415 -0.00415 1.95638 D91 -1.18738 -0.00023 0.00000 -0.00379 -0.00379 -1.19116 D92 -0.00077 0.00000 0.00000 -0.00135 -0.00136 -0.00213 D93 3.13451 0.00000 0.00000 -0.00099 -0.00100 3.13352 D94 -2.67885 -0.00009 0.00000 -0.00140 -0.00141 -2.68026 D95 0.45643 -0.00009 0.00000 -0.00105 -0.00105 0.45538 D96 -0.66947 0.00000 0.00000 -0.00525 -0.00524 -0.67470 D97 1.25794 0.00005 0.00000 -0.00178 -0.00174 1.25620 D98 -2.43895 0.00011 0.00000 -0.00326 -0.00323 -2.44217 D99 0.00129 0.00000 0.00000 0.00393 0.00393 0.00522 D100 -3.13532 0.00001 0.00000 0.00365 0.00365 -3.13167 Item Value Threshold Converged? Maximum Force 0.001221 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.017311 0.001800 NO RMS Displacement 0.004060 0.001200 NO Predicted change in Energy=-4.609248D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830346 -0.699161 1.441534 2 6 0 0.838557 0.696238 1.440437 3 6 0 1.310988 1.351804 0.306529 4 6 0 2.411728 0.749178 -0.496753 5 6 0 2.405353 -0.772711 -0.492500 6 6 0 1.295614 -1.361632 0.308702 7 1 0 1.167176 2.439257 0.199412 8 1 0 2.373202 1.129003 -1.552513 9 1 0 2.371120 -1.157214 -1.546719 10 1 0 1.137780 -2.447123 0.201588 11 1 0 0.327188 -1.252282 2.248700 12 1 0 0.343424 1.256416 2.247707 13 1 0 3.372762 -1.143738 -0.051043 14 1 0 3.385183 1.114520 -0.064139 15 6 0 -1.469456 1.147680 -0.270002 16 6 0 -0.265877 0.706847 -1.028536 17 6 0 -0.271780 -0.702379 -1.028219 18 6 0 -1.477639 -1.133080 -0.267570 19 1 0 0.167640 1.346453 -1.801401 20 1 0 0.158098 -1.346876 -1.798992 21 8 0 -2.171739 0.010309 0.176990 22 8 0 -1.966658 -2.211256 0.030436 23 8 0 -1.950136 2.230059 0.026473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395424 0.000000 3 C 2.392846 1.392374 0.000000 4 C 2.890573 2.496072 1.489984 0.000000 5 C 2.495304 2.889447 2.519851 1.521908 0.000000 6 C 1.392354 2.392604 2.713481 2.519918 1.490058 7 H 3.392048 2.164775 1.102138 2.211317 3.511205 8 H 3.832350 3.391190 2.152667 1.122667 2.177425 9 H 3.393148 3.834988 3.294477 2.176788 1.122672 10 H 2.165030 3.391902 3.804322 3.510977 2.211821 11 H 1.100285 2.170603 3.394283 3.986059 3.473174 12 H 2.170551 1.100291 2.171048 3.473792 3.984676 13 H 2.981495 3.468749 3.256763 2.169188 1.126244 14 H 3.476160 2.987309 2.120374 1.126163 2.169148 15 C 3.410172 2.907977 2.846915 3.908173 4.330306 16 C 3.046278 2.704758 2.164456 2.730230 3.100305 17 C 2.704510 3.046842 2.916569 3.096884 2.731114 18 C 2.904499 3.410052 3.778978 4.326962 3.906159 19 H 3.891060 3.373786 2.398050 2.663603 3.348349 20 H 3.372309 3.889890 3.611821 3.341874 2.662094 21 O 3.333907 3.335968 3.734404 4.691272 4.691600 22 O 3.478629 4.279119 4.849185 5.311532 4.632208 23 O 4.279464 3.482630 3.388906 4.636015 5.315660 6 7 8 9 10 6 C 0.000000 7 H 3.804628 0.000000 8 H 3.290681 2.498100 0.000000 9 H 2.154318 4.175291 2.286225 0.000000 10 H 1.102123 4.886469 4.170349 2.498313 0.000000 11 H 2.171036 4.304953 4.930103 4.311833 2.505070 12 H 3.394198 2.504634 4.310209 4.933034 4.305091 13 H 2.119301 4.214878 2.901532 1.800143 2.599573 14 H 3.261386 2.596911 1.799881 2.896056 4.219802 15 C 3.778513 2.973272 4.051074 4.657528 4.465724 16 C 2.916344 2.561785 2.723509 3.270625 3.664830 17 C 2.163030 3.667090 3.259566 2.731417 2.558010 18 C 2.841700 4.469307 4.647265 4.055829 2.964327 19 H 3.613667 2.489286 2.230187 3.344927 4.398222 20 H 2.395107 4.398484 3.331279 2.235416 2.484480 21 O 3.731235 4.129000 4.989904 4.997184 4.122196 22 O 3.382561 5.610414 5.700653 4.734421 3.118087 23 O 4.849205 3.129105 4.732522 5.711550 5.607310 11 12 13 14 15 11 H 0.000000 12 H 2.508750 0.000000 13 H 3.817869 4.496875 0.000000 14 H 4.505809 3.823227 2.258330 0.000000 15 C 3.915560 3.104386 5.361494 4.859116 0.000000 16 C 3.863960 3.377431 4.197601 3.798223 1.489400 17 C 3.376293 3.866141 3.798995 4.195707 2.330674 18 C 3.098907 3.918236 4.855243 5.360982 2.280776 19 H 4.814790 4.053922 4.420138 3.663941 2.250506 20 H 4.052327 4.815314 3.664787 4.413872 3.348067 21 O 3.482923 3.488079 5.667920 5.670698 1.409474 22 O 3.331975 4.719907 5.445700 6.301741 3.408802 23 O 4.717117 3.338005 6.302520 5.451446 1.220858 16 17 18 19 20 16 C 0.000000 17 C 1.409238 0.000000 18 C 2.330830 1.489358 0.000000 19 H 1.092865 2.233520 3.347785 0.000000 20 H 2.234085 1.092823 2.250910 2.693347 0.000000 21 O 2.360248 2.360148 1.409521 3.342455 3.342843 22 O 3.539690 2.504012 1.220824 4.535213 2.934033 23 O 2.503986 3.539554 3.408874 2.933744 4.535574 21 22 23 21 O 0.000000 22 O 2.235820 0.000000 23 O 2.235856 4.441348 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.856378 -0.697036 1.435270 2 6 0 0.857315 0.698388 1.435613 3 6 0 1.310822 1.357590 0.296100 4 6 0 2.403627 0.761550 -0.522780 5 6 0 2.405227 -0.760355 -0.520133 6 6 0 1.309596 -1.355891 0.295466 7 1 0 1.159908 2.444388 0.192162 8 1 0 2.348732 1.142268 -1.577494 9 1 0 2.358623 -1.143934 -1.574214 10 1 0 1.155965 -2.442078 0.189305 11 1 0 0.367158 -1.253613 2.248604 12 1 0 0.370328 1.255135 2.250179 13 1 0 3.380483 -1.126790 -0.092316 14 1 0 3.380977 1.131515 -0.103070 15 6 0 -1.476125 1.139564 -0.242705 16 6 0 -0.280724 0.705805 -1.018064 17 6 0 -0.279292 -0.703432 -1.019233 18 6 0 -1.472409 -1.141209 -0.242697 19 1 0 0.138880 1.348468 -1.796055 20 1 0 0.143382 -1.344875 -1.796510 21 8 0 -2.166321 -0.001920 0.212553 22 8 0 -1.951704 -2.222232 0.060748 23 8 0 -1.958341 2.219111 0.061498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584095 0.8537152 0.6481045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.2931755794 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000386 0.000232 0.000146 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514716731372E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 0.9989 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 0.000093293 -0.001620339 0.000856957 2 6 0.000270615 0.001678450 0.000864908 3 6 -0.000544625 0.000558248 -0.000661858 4 6 0.000336882 0.000617831 -0.000375667 5 6 0.000448428 -0.000591293 -0.000346547 6 6 -0.000463633 -0.000582894 -0.000856343 7 1 0.000071807 0.000172524 -0.000038905 8 1 -0.000169177 0.000057037 0.000094367 9 1 -0.000304389 -0.000144277 0.000207843 10 1 0.000182105 -0.000210933 0.000048524 11 1 -0.000370494 -0.000098280 0.000135218 12 1 -0.000411758 0.000104058 0.000099985 13 1 0.000050003 -0.000022244 0.000031389 14 1 0.000010507 0.000034511 0.000110763 15 6 0.000405587 -0.000136100 0.000885454 16 6 -0.000251400 -0.000783881 -0.000462277 17 6 -0.000054673 0.000740471 -0.000114463 18 6 0.000156777 0.000271295 0.000530677 19 1 0.000050006 0.000223740 0.000055765 20 1 -0.000051612 -0.000159804 -0.000073694 21 8 0.000260498 -0.000017541 -0.000254873 22 8 0.000160542 0.000756832 -0.000322777 23 8 0.000124710 -0.000847410 -0.000414445 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678450 RMS 0.000481074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769444 RMS 0.000260333 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04761 0.00470 0.01009 0.01238 0.01368 Eigenvalues --- 0.01606 0.02125 0.02269 0.02398 0.02606 Eigenvalues --- 0.02807 0.03021 0.03164 0.03367 0.03471 Eigenvalues --- 0.03753 0.03830 0.03965 0.04935 0.05164 Eigenvalues --- 0.05247 0.05328 0.05957 0.06664 0.06803 Eigenvalues --- 0.07079 0.07119 0.07539 0.08457 0.09108 Eigenvalues --- 0.09809 0.10914 0.11327 0.14271 0.15691 Eigenvalues --- 0.15706 0.17078 0.19755 0.25001 0.25011 Eigenvalues --- 0.25324 0.26298 0.29314 0.29424 0.30275 Eigenvalues --- 0.30879 0.30890 0.31332 0.32561 0.33239 Eigenvalues --- 0.33363 0.33405 0.33438 0.33578 0.33616 Eigenvalues --- 0.35927 0.38540 0.42857 0.44223 0.44987 Eigenvalues --- 0.51230 0.95549 0.95602 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D72 D83 1 -0.50123 -0.49551 0.16479 -0.16045 -0.15918 D94 D84 D80 D5 D11 1 0.15641 0.14372 -0.14012 0.13365 -0.12544 RFO step: Lambda0=9.944450349D-07 Lambda=-5.92375837D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00414734 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63697 0.00177 0.00000 0.00727 0.00727 2.64423 R2 2.63117 0.00093 0.00000 0.00234 0.00234 2.63351 R3 2.07924 0.00032 0.00000 0.00119 0.00119 2.08043 R4 2.63121 0.00083 0.00000 0.00196 0.00196 2.63317 R5 2.07925 0.00031 0.00000 0.00119 0.00119 2.08044 R6 2.81566 0.00054 0.00000 0.00137 0.00136 2.81702 R7 2.08274 0.00016 0.00000 0.00055 0.00055 2.08329 R8 4.09023 -0.00009 0.00000 0.00388 0.00389 4.09412 R9 2.87599 0.00105 0.00000 0.00469 0.00469 2.88068 R10 2.12153 -0.00008 0.00000 -0.00005 -0.00005 2.12148 R11 2.12814 0.00006 0.00000 0.00016 0.00016 2.12830 R12 2.81580 0.00046 0.00000 0.00188 0.00189 2.81769 R13 2.12154 -0.00012 0.00000 0.00026 0.00027 2.12181 R14 2.12829 0.00006 0.00000 0.00015 0.00015 2.12845 R15 2.08271 0.00018 0.00000 0.00068 0.00068 2.08339 R16 4.08753 0.00000 0.00000 0.00422 0.00422 4.09175 R17 4.21444 -0.00017 0.00000 0.00983 0.00982 4.22427 R18 4.22432 -0.00014 0.00000 0.00156 0.00157 4.22589 R19 2.81456 -0.00046 0.00000 -0.00108 -0.00108 2.81348 R20 2.66352 -0.00061 0.00000 -0.00227 -0.00227 2.66125 R21 2.30709 -0.00090 0.00000 -0.00126 -0.00126 2.30583 R22 2.66307 -0.00050 0.00000 -0.00249 -0.00249 2.66059 R23 2.06522 0.00008 0.00000 0.00020 0.00021 2.06542 R24 2.81448 -0.00044 0.00000 -0.00117 -0.00117 2.81331 R25 2.06514 0.00009 0.00000 -0.00013 -0.00013 2.06500 R26 2.66361 -0.00064 0.00000 -0.00237 -0.00237 2.66123 R27 2.30702 -0.00081 0.00000 -0.00115 -0.00115 2.30587 A1 2.06369 -0.00019 0.00000 -0.00028 -0.00029 2.06340 A2 2.10130 0.00003 0.00000 0.00046 0.00046 2.10176 A3 2.10655 0.00013 0.00000 -0.00015 -0.00015 2.10640 A4 2.06401 -0.00020 0.00000 -0.00026 -0.00026 2.06375 A5 2.10120 0.00004 0.00000 0.00050 0.00050 2.10171 A6 2.10653 0.00012 0.00000 -0.00027 -0.00027 2.10626 A7 2.09356 0.00011 0.00000 0.00031 0.00031 2.09387 A8 2.09374 -0.00014 0.00000 0.00070 0.00069 2.09442 A9 1.68588 0.00001 0.00000 -0.00088 -0.00087 1.68501 A10 2.02981 0.00003 0.00000 0.00141 0.00140 2.03121 A11 1.65605 -0.00020 0.00000 -0.00075 -0.00076 1.65530 A12 1.71024 0.00017 0.00000 -0.00467 -0.00467 1.70557 A13 1.98214 0.00005 0.00000 0.00018 0.00018 1.98232 A14 1.92283 -0.00004 0.00000 -0.00301 -0.00302 1.91981 A15 1.87577 -0.00005 0.00000 0.00093 0.00093 1.87670 A16 1.91857 -0.00009 0.00000 -0.00035 -0.00034 1.91823 A17 1.90388 0.00011 0.00000 0.00155 0.00155 1.90543 A18 1.85580 0.00002 0.00000 0.00083 0.00083 1.85663 A19 1.98215 0.00004 0.00000 0.00063 0.00062 1.98277 A20 1.91770 -0.00005 0.00000 -0.00165 -0.00164 1.91606 A21 1.90385 0.00010 0.00000 0.00161 0.00161 1.90546 A22 1.92500 -0.00009 0.00000 -0.00162 -0.00163 1.92337 A23 1.87419 -0.00003 0.00000 0.00073 0.00073 1.87492 A24 1.85609 0.00003 0.00000 0.00040 0.00041 1.85649 A25 2.09243 0.00011 0.00000 0.00116 0.00115 2.09358 A26 2.09420 -0.00014 0.00000 0.00052 0.00051 2.09471 A27 1.68678 -0.00002 0.00000 -0.00172 -0.00172 1.68506 A28 2.03048 0.00002 0.00000 0.00050 0.00050 2.03098 A29 1.65778 -0.00018 0.00000 -0.00159 -0.00160 1.65618 A30 1.70756 0.00023 0.00000 -0.00234 -0.00234 1.70522 A31 1.74353 0.00000 0.00000 0.00319 0.00319 1.74671 A32 1.73677 0.00006 0.00000 0.00546 0.00544 1.74221 A33 1.90214 0.00021 0.00000 0.00165 0.00165 1.90379 A34 2.35216 0.00001 0.00000 -0.00044 -0.00045 2.35171 A35 2.02888 -0.00022 0.00000 -0.00124 -0.00125 2.02763 A36 1.75828 -0.00032 0.00000 -0.00779 -0.00779 1.75049 A37 1.87642 0.00030 0.00000 0.00190 0.00189 1.87831 A38 1.54361 -0.00003 0.00000 0.00577 0.00576 1.54937 A39 1.86761 -0.00010 0.00000 -0.00079 -0.00079 1.86683 A40 2.10307 0.00008 0.00000 -0.00219 -0.00217 2.10090 A41 2.19823 0.00004 0.00000 0.00244 0.00241 2.20065 A42 1.87746 0.00027 0.00000 0.00018 0.00018 1.87765 A43 1.75472 -0.00023 0.00000 -0.00374 -0.00374 1.75098 A44 1.54194 -0.00002 0.00000 0.00113 0.00112 1.54305 A45 1.86783 -0.00011 0.00000 -0.00053 -0.00053 1.86730 A46 2.19931 0.00004 0.00000 0.00381 0.00382 2.20312 A47 2.10384 0.00006 0.00000 -0.00235 -0.00235 2.10148 A48 1.90202 0.00021 0.00000 0.00156 0.00156 1.90358 A49 2.35235 -0.00001 0.00000 -0.00054 -0.00055 2.35179 A50 2.02881 -0.00020 0.00000 -0.00106 -0.00107 2.02774 A51 1.83000 -0.00002 0.00000 -0.00613 -0.00613 1.82387 A52 1.83360 -0.00006 0.00000 -0.00755 -0.00756 1.82604 A53 1.88515 -0.00021 0.00000 -0.00189 -0.00188 1.88327 D1 0.00046 0.00001 0.00000 -0.00135 -0.00136 -0.00090 D2 2.98119 -0.00023 0.00000 -0.00154 -0.00154 2.97964 D3 -2.97886 0.00021 0.00000 -0.00151 -0.00151 -2.98037 D4 0.00186 -0.00002 0.00000 -0.00170 -0.00170 0.00017 D5 0.58731 0.00006 0.00000 -0.00236 -0.00237 0.58495 D6 -2.95058 0.00004 0.00000 0.00400 0.00400 -2.94659 D7 -1.15212 0.00027 0.00000 0.00030 0.00030 -1.15182 D8 -2.71705 -0.00015 0.00000 -0.00215 -0.00215 -2.71921 D9 0.02823 -0.00017 0.00000 0.00421 0.00421 0.03244 D10 1.82670 0.00005 0.00000 0.00051 0.00051 1.82721 D11 -0.58550 -0.00007 0.00000 0.00103 0.00103 -0.58447 D12 2.95257 -0.00008 0.00000 -0.00620 -0.00620 2.94637 D13 1.15160 -0.00027 0.00000 -0.00032 -0.00032 1.15129 D14 2.71747 0.00018 0.00000 0.00115 0.00115 2.71862 D15 -0.02764 0.00016 0.00000 -0.00609 -0.00609 -0.03373 D16 -1.82861 -0.00002 0.00000 -0.00020 -0.00020 -1.82881 D17 0.55693 0.00015 0.00000 0.00317 0.00316 0.56010 D18 2.71772 0.00004 0.00000 0.00053 0.00053 2.71825 D19 -1.55056 0.00002 0.00000 0.00046 0.00045 -1.55010 D20 -2.96711 0.00013 0.00000 0.01000 0.01000 -2.95711 D21 -0.80632 0.00002 0.00000 0.00736 0.00737 -0.79895 D22 1.20859 0.00000 0.00000 0.00729 0.00729 1.21588 D23 -1.19715 0.00023 0.00000 0.00459 0.00458 -1.19257 D24 0.96364 0.00012 0.00000 0.00195 0.00195 0.96559 D25 2.97855 0.00010 0.00000 0.00188 0.00187 2.98042 D26 0.94587 -0.00026 0.00000 -0.00039 -0.00038 0.94549 D27 -1.00611 -0.00012 0.00000 0.00309 0.00310 -1.00301 D28 3.05369 -0.00021 0.00000 -0.00208 -0.00208 3.05161 D29 3.05687 -0.00018 0.00000 -0.00037 -0.00036 3.05651 D30 1.10490 -0.00004 0.00000 0.00311 0.00312 1.10802 D31 -1.11849 -0.00013 0.00000 -0.00205 -0.00205 -1.12055 D32 -1.17636 -0.00016 0.00000 0.00013 0.00014 -1.17622 D33 -3.12834 -0.00002 0.00000 0.00361 0.00362 -3.12472 D34 0.93146 -0.00011 0.00000 -0.00155 -0.00156 0.92990 D35 0.00493 0.00000 0.00000 -0.00605 -0.00606 -0.00113 D36 2.17022 -0.00012 0.00000 -0.00899 -0.00900 2.16122 D37 -2.08464 -0.00005 0.00000 -0.00851 -0.00852 -2.09316 D38 -2.15817 0.00008 0.00000 -0.00197 -0.00197 -2.16014 D39 0.00712 -0.00004 0.00000 -0.00491 -0.00491 0.00220 D40 2.03544 0.00002 0.00000 -0.00443 -0.00443 2.03101 D41 2.09653 0.00004 0.00000 -0.00367 -0.00367 2.09286 D42 -2.02137 -0.00009 0.00000 -0.00661 -0.00662 -2.02798 D43 0.00696 -0.00002 0.00000 -0.00613 -0.00613 0.00082 D44 -0.58852 -0.00006 0.00000 -0.00418 -0.00419 -0.59271 D45 1.60870 -0.00009 0.00000 -0.00634 -0.00634 1.60236 D46 -2.61598 0.00001 0.00000 -0.00421 -0.00421 -2.62019 D47 -0.56458 -0.00013 0.00000 0.00597 0.00598 -0.55860 D48 2.95932 -0.00007 0.00000 -0.00016 -0.00016 2.95916 D49 1.19137 -0.00024 0.00000 0.00323 0.00323 1.19460 D50 -2.72591 -0.00003 0.00000 0.00893 0.00894 -2.71697 D51 0.79799 0.00003 0.00000 0.00280 0.00280 0.80080 D52 -0.96996 -0.00014 0.00000 0.00619 0.00619 -0.96377 D53 1.54178 0.00000 0.00000 0.00890 0.00890 1.55068 D54 -1.21751 0.00006 0.00000 0.00276 0.00276 -1.21475 D55 -2.98546 -0.00012 0.00000 0.00615 0.00615 -2.97931 D56 -1.60585 0.00016 0.00000 -0.00513 -0.00514 -1.61099 D57 0.59231 0.00011 0.00000 -0.00667 -0.00668 0.58563 D58 2.61916 0.00005 0.00000 -0.00640 -0.00641 2.61275 D59 1.00313 0.00012 0.00000 0.00416 0.00416 1.00729 D60 -0.94796 0.00025 0.00000 0.00623 0.00623 -0.94172 D61 -3.05593 0.00021 0.00000 0.00870 0.00870 -3.04724 D62 -1.10720 0.00005 0.00000 0.00357 0.00357 -1.10363 D63 -3.05828 0.00018 0.00000 0.00564 0.00564 -3.05264 D64 1.11693 0.00014 0.00000 0.00811 0.00811 1.12504 D65 3.12545 0.00003 0.00000 0.00377 0.00377 3.12923 D66 1.17437 0.00016 0.00000 0.00585 0.00585 1.18022 D67 -0.93361 0.00012 0.00000 0.00831 0.00831 -0.92530 D68 -0.35301 -0.00007 0.00000 0.00648 0.00647 -0.34654 D69 0.34829 0.00000 0.00000 0.01179 0.01179 0.36008 D70 -1.95381 -0.00022 0.00000 0.00062 0.00061 -1.95320 D71 0.00492 -0.00006 0.00000 -0.00073 -0.00073 0.00419 D72 2.67886 -0.00001 0.00000 -0.00097 -0.00098 2.67788 D73 1.19130 -0.00001 0.00000 0.00898 0.00898 1.20028 D74 -3.13315 0.00016 0.00000 0.00762 0.00763 -3.12552 D75 -0.45921 0.00021 0.00000 0.00738 0.00738 -0.45183 D76 -0.00625 0.00003 0.00000 0.00148 0.00148 -0.00478 D77 3.13255 -0.00014 0.00000 -0.00513 -0.00514 3.12741 D78 0.00183 -0.00002 0.00000 -0.00422 -0.00423 -0.00240 D79 1.87476 -0.00021 0.00000 -0.00860 -0.00860 1.86616 D80 -1.76291 -0.00023 0.00000 -0.00764 -0.00764 -1.77056 D81 -1.87458 0.00025 0.00000 0.00411 0.00411 -1.87047 D82 -0.00165 0.00006 0.00000 -0.00026 -0.00026 -0.00191 D83 2.64386 0.00004 0.00000 0.00069 0.00070 2.64456 D84 1.76746 0.00019 0.00000 0.00604 0.00604 1.77351 D85 -2.64280 0.00000 0.00000 0.00167 0.00167 -2.64113 D86 0.00271 -0.00002 0.00000 0.00262 0.00263 0.00535 D87 0.67674 0.00021 0.00000 -0.00329 -0.00326 0.67347 D88 2.44928 -0.00017 0.00000 -0.00912 -0.00911 2.44017 D89 -1.25387 -0.00015 0.00000 -0.01068 -0.01068 -1.26455 D90 1.95638 0.00012 0.00000 -0.00031 -0.00031 1.95607 D91 -1.19116 0.00002 0.00000 -0.00846 -0.00845 -1.19962 D92 -0.00213 -0.00004 0.00000 0.00118 0.00118 -0.00095 D93 3.13352 -0.00014 0.00000 -0.00697 -0.00697 3.12655 D94 -2.68026 -0.00003 0.00000 -0.00178 -0.00178 -2.68204 D95 0.45538 -0.00012 0.00000 -0.00993 -0.00993 0.44545 D96 -0.67470 -0.00015 0.00000 -0.00624 -0.00621 -0.68092 D97 1.25620 0.00018 0.00000 -0.00421 -0.00419 1.25201 D98 -2.44217 0.00012 0.00000 -0.00235 -0.00232 -2.44450 D99 0.00522 0.00001 0.00000 -0.00165 -0.00164 0.00358 D100 -3.13167 0.00009 0.00000 0.00480 0.00480 -3.12686 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.014417 0.001800 NO RMS Displacement 0.004149 0.001200 NO Predicted change in Energy=-2.923335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828380 -0.702121 1.442033 2 6 0 0.834601 0.697133 1.441061 3 6 0 1.310129 1.353640 0.307717 4 6 0 2.413863 0.751779 -0.493364 5 6 0 2.406119 -0.772590 -0.493461 6 6 0 1.297181 -1.364066 0.308825 7 1 0 1.160356 2.440173 0.196533 8 1 0 2.375411 1.134287 -1.548127 9 1 0 2.366081 -1.152332 -1.549351 10 1 0 1.138118 -2.449445 0.198753 11 1 0 0.324500 -1.256790 2.248547 12 1 0 0.335794 1.257331 2.246910 13 1 0 3.374767 -1.147483 -0.057817 14 1 0 3.386570 1.116699 -0.058496 15 6 0 -1.462629 1.146944 -0.268912 16 6 0 -0.263526 0.704224 -1.032303 17 6 0 -0.271598 -0.703672 -1.029521 18 6 0 -1.473972 -1.130251 -0.262271 19 1 0 0.165098 1.344036 -1.807878 20 1 0 0.152905 -1.353481 -1.798712 21 8 0 -2.165283 0.013119 0.182703 22 8 0 -1.966156 -2.206550 0.034809 23 8 0 -1.943834 2.229728 0.022443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399268 0.000000 3 C 2.396854 1.393412 0.000000 4 C 2.893673 2.497810 1.490703 0.000000 5 C 2.498072 2.893463 2.522683 1.524389 0.000000 6 C 1.393594 2.396764 2.717736 2.523348 1.491057 7 H 3.396394 2.166369 1.102428 2.213123 3.514237 8 H 3.834940 3.391230 2.151069 1.122638 2.179322 9 H 3.393463 3.835168 3.292966 2.177850 1.122814 10 H 2.166754 3.396528 3.808531 3.514881 2.213330 11 H 1.100916 2.174868 3.398916 3.989720 3.476520 12 H 2.174838 1.100919 2.172343 3.476069 3.989543 13 H 2.988642 3.478748 3.263734 2.172610 1.126326 14 H 3.479085 2.989523 2.121758 1.126249 2.172531 15 C 3.405158 2.898897 2.839615 3.903041 4.324609 16 C 3.048345 2.706189 2.166514 2.731507 3.098118 17 C 2.705279 3.047902 2.919349 3.101210 2.731716 18 C 2.896338 3.401497 3.774364 4.325587 3.903393 19 H 3.897258 3.379692 2.405604 2.671265 3.351115 20 H 3.373866 3.894336 3.620043 3.353802 2.667975 21 O 3.325583 3.324251 3.727078 4.687351 4.687456 22 O 3.471746 4.272372 4.845975 5.311803 4.631641 23 O 4.277400 3.475777 3.381891 4.630325 5.310570 6 7 8 9 10 6 C 0.000000 7 H 3.808354 0.000000 8 H 3.294331 2.495102 0.000000 9 H 2.154112 4.172286 2.286638 0.000000 10 H 1.102481 4.889669 4.174401 2.499253 0.000000 11 H 2.172588 4.310098 4.933378 4.313119 2.507200 12 H 3.398847 2.506604 4.310161 4.933572 4.310320 13 H 2.120778 4.223694 2.902794 1.800596 2.600679 14 H 3.264149 2.602432 1.800487 2.900439 4.223635 15 C 3.775646 2.961272 4.045628 4.645989 4.462803 16 C 2.917577 2.559491 2.723053 3.260211 3.664115 17 C 2.165261 3.665714 3.264000 2.725594 2.558062 18 C 2.839033 4.460730 4.647506 4.050070 2.962403 19 H 3.618820 2.491930 2.235385 3.338115 4.400435 20 H 2.398165 4.403154 3.345342 2.236245 2.482267 21 O 3.728431 4.117117 4.987052 4.989142 4.120308 22 O 3.381454 5.602969 5.702288 4.731725 3.118075 23 O 4.847839 3.116181 4.724675 5.699493 5.605726 11 12 13 14 15 11 H 0.000000 12 H 2.514147 0.000000 13 H 3.825623 4.508908 0.000000 14 H 4.509121 3.826474 2.264213 0.000000 15 C 3.912718 3.094491 5.358112 4.853857 0.000000 16 C 3.867212 3.379105 4.197097 3.800216 1.488830 17 C 3.377426 3.866453 3.799625 4.199861 2.328489 18 C 3.091071 3.907915 4.853078 5.358655 2.277233 19 H 4.821232 4.059305 4.424066 3.672860 2.248724 20 H 4.052049 4.818387 3.667908 4.425690 3.346993 21 O 3.475543 3.473385 5.665421 5.665610 1.408274 22 O 3.324122 4.710716 5.445701 6.301140 3.404660 23 O 4.717699 3.330242 6.300755 5.445970 1.220191 16 17 18 19 20 16 C 0.000000 17 C 1.407922 0.000000 18 C 2.328826 1.488740 0.000000 19 H 1.092975 2.233752 3.346273 0.000000 20 H 2.234938 1.092753 2.248824 2.697560 0.000000 21 O 2.360200 2.359941 1.408265 3.341321 3.341795 22 O 3.536988 2.502593 1.220214 4.532593 2.929155 23 O 2.502615 3.536642 3.404599 2.929525 4.533465 21 22 23 21 O 0.000000 22 O 2.233485 0.000000 23 O 2.233401 4.436352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851476 -0.702871 1.434680 2 6 0 0.850481 0.696394 1.437487 3 6 0 1.308201 1.358404 0.300019 4 6 0 2.404761 0.764430 -0.516647 5 6 0 2.404863 -0.759953 -0.520849 6 6 0 1.309256 -1.359324 0.293799 7 1 0 1.151437 2.444442 0.193740 8 1 0 2.350956 1.149571 -1.569780 9 1 0 2.353381 -1.137054 -1.577189 10 1 0 1.154398 -2.445213 0.182760 11 1 0 0.360735 -1.262312 2.245985 12 1 0 0.359066 1.251829 2.251137 13 1 0 3.380879 -1.130993 -0.098556 14 1 0 3.381018 1.133214 -0.093142 15 6 0 -1.470553 1.138896 -0.241976 16 6 0 -0.278973 0.704453 -1.021726 17 6 0 -0.279761 -0.703469 -1.022725 18 6 0 -1.470089 -1.138337 -0.241471 19 1 0 0.136474 1.348562 -1.800906 20 1 0 0.138283 -1.348997 -1.799025 21 8 0 -2.161572 0.000234 0.215383 22 8 0 -1.952916 -2.217967 0.058857 23 8 0 -1.953587 2.218384 0.058440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2584167 0.8551639 0.6492202 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3959996753 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000510 0.000436 0.000254 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514739959504E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 0.9989 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 0.000962805 0.000937062 -0.000864628 2 6 0.000963458 -0.000989159 -0.000633997 3 6 -0.000556578 -0.001040571 0.000816383 4 6 -0.000471396 -0.000606461 0.000055365 5 6 -0.000309251 0.000644642 0.000071799 6 6 -0.000315087 0.001162659 0.000772020 7 1 0.000335652 -0.000097929 0.000157360 8 1 0.000028996 -0.000114419 0.000051674 9 1 -0.000199905 -0.000091890 0.000320251 10 1 0.000361751 0.000133527 0.000203502 11 1 -0.000162453 0.000369988 -0.000321632 12 1 -0.000199885 -0.000380724 -0.000319693 13 1 -0.000173000 0.000273397 0.000032474 14 1 -0.000214713 -0.000234952 0.000096245 15 6 0.000222217 0.000404845 0.000093284 16 6 -0.000306650 -0.000460779 -0.001028858 17 6 0.000121078 0.000361267 -0.000548999 18 6 -0.000020101 -0.000364792 -0.000143218 19 1 0.000460280 0.000096053 0.000332933 20 1 0.000248839 -0.000023625 -0.000054948 21 8 -0.000183423 -0.000022326 0.000453411 22 8 -0.000274379 -0.000960720 0.000257394 23 8 -0.000318254 0.001004906 0.000201876 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162659 RMS 0.000487416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001769931 RMS 0.000311619 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05007 -0.00556 0.01025 0.01194 0.01445 Eigenvalues --- 0.01823 0.02131 0.02303 0.02396 0.02606 Eigenvalues --- 0.02787 0.03025 0.03214 0.03417 0.03461 Eigenvalues --- 0.03731 0.03834 0.03967 0.04933 0.05154 Eigenvalues --- 0.05166 0.05306 0.05896 0.06675 0.06805 Eigenvalues --- 0.07067 0.07109 0.07557 0.08365 0.09128 Eigenvalues --- 0.09829 0.10921 0.11329 0.14261 0.15691 Eigenvalues --- 0.15738 0.17071 0.19807 0.24999 0.25011 Eigenvalues --- 0.25555 0.26323 0.29319 0.29409 0.30291 Eigenvalues --- 0.30880 0.30899 0.31327 0.32599 0.33245 Eigenvalues --- 0.33368 0.33406 0.33440 0.33578 0.33633 Eigenvalues --- 0.36071 0.40338 0.42852 0.44218 0.45008 Eigenvalues --- 0.52004 0.95550 0.95893 Eigenvectors required to have negative eigenvalues: R8 R16 D94 D72 D83 1 -0.51178 -0.50081 0.15682 -0.14564 -0.14412 D47 D53 D50 D85 D5 1 -0.14377 -0.14153 -0.14064 0.13598 0.13594 RFO step: Lambda0=8.788127833D-06 Lambda=-5.56803232D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.05519871 RMS(Int)= 0.00274447 Iteration 2 RMS(Cart)= 0.00271035 RMS(Int)= 0.00115594 Iteration 3 RMS(Cart)= 0.00000617 RMS(Int)= 0.00115593 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64423 -0.00177 0.00000 -0.04807 -0.04755 2.59668 R2 2.63351 -0.00140 0.00000 -0.00543 -0.00518 2.62834 R3 2.08043 -0.00035 0.00000 -0.00640 -0.00640 2.07403 R4 2.63317 -0.00128 0.00000 -0.00340 -0.00319 2.62998 R5 2.08044 -0.00034 0.00000 -0.00616 -0.00616 2.07427 R6 2.81702 -0.00064 0.00000 -0.01869 -0.02137 2.79565 R7 2.08329 -0.00016 0.00000 -0.00338 -0.00338 2.07991 R8 4.09412 0.00000 0.00000 -0.05808 -0.05812 4.03600 R9 2.88068 -0.00137 0.00000 -0.02690 -0.02677 2.85390 R10 2.12148 -0.00006 0.00000 -0.00666 -0.00721 2.11427 R11 2.12830 -0.00022 0.00000 -0.00825 -0.00825 2.12005 R12 2.81769 -0.00083 0.00000 -0.01553 -0.01518 2.80251 R13 2.12181 -0.00015 0.00000 -0.00201 -0.00168 2.12013 R14 2.12845 -0.00023 0.00000 -0.00818 -0.00818 2.12027 R15 2.08339 -0.00020 0.00000 -0.00411 -0.00411 2.07927 R16 4.09175 0.00010 0.00000 -0.05454 -0.05520 4.03655 R17 4.22427 -0.00007 0.00000 0.16464 0.16452 4.38878 R18 4.22589 -0.00007 0.00000 0.03403 0.03580 4.26169 R19 2.81348 0.00062 0.00000 0.01391 0.01383 2.82731 R20 2.66125 0.00073 0.00000 0.01145 0.01131 2.67257 R21 2.30583 0.00107 0.00000 0.00893 0.00893 2.31475 R22 2.66059 -0.00004 0.00000 0.01505 0.01448 2.67507 R23 2.06542 -0.00005 0.00000 0.00332 0.00346 2.06888 R24 2.81331 0.00065 0.00000 0.01411 0.01422 2.82753 R25 2.06500 0.00006 0.00000 0.00049 0.00105 2.06605 R26 2.66123 0.00071 0.00000 0.01049 0.01054 2.67178 R27 2.30587 0.00102 0.00000 0.00867 0.00867 2.31454 A1 2.06340 0.00025 0.00000 -0.00181 -0.00244 2.06096 A2 2.10176 -0.00030 0.00000 0.00284 0.00315 2.10491 A3 2.10640 0.00006 0.00000 -0.00120 -0.00091 2.10549 A4 2.06375 0.00013 0.00000 -0.00458 -0.00524 2.05851 A5 2.10171 -0.00026 0.00000 0.00347 0.00381 2.10552 A6 2.10626 0.00013 0.00000 0.00186 0.00220 2.10846 A7 2.09387 -0.00014 0.00000 -0.01302 -0.01305 2.08081 A8 2.09442 0.00016 0.00000 0.00359 0.00407 2.09849 A9 1.68501 0.00011 0.00000 0.02431 0.02559 1.71059 A10 2.03121 -0.00007 0.00000 0.00872 0.00833 2.03953 A11 1.65530 0.00010 0.00000 0.01783 0.01626 1.67156 A12 1.70557 -0.00008 0.00000 -0.04111 -0.04073 1.66484 A13 1.98232 -0.00005 0.00000 -0.00731 -0.00890 1.97342 A14 1.91981 0.00009 0.00000 -0.01741 -0.01938 1.90043 A15 1.87670 0.00000 0.00000 0.00775 0.00843 1.88514 A16 1.91823 0.00009 0.00000 -0.00039 0.00192 1.92014 A17 1.90543 -0.00018 0.00000 0.00099 0.00162 1.90705 A18 1.85663 0.00004 0.00000 0.01850 0.01819 1.87482 A19 1.98277 -0.00003 0.00000 -0.00299 -0.00420 1.97857 A20 1.91606 0.00015 0.00000 -0.01385 -0.01269 1.90337 A21 1.90546 -0.00019 0.00000 0.00275 0.00245 1.90791 A22 1.92337 0.00000 0.00000 -0.00184 -0.00331 1.92006 A23 1.87492 0.00002 0.00000 0.00827 0.00933 1.88426 A24 1.85649 0.00006 0.00000 0.00911 0.00980 1.86629 A25 2.09358 -0.00011 0.00000 0.00335 0.00315 2.09674 A26 2.09471 0.00012 0.00000 0.00136 0.00139 2.09610 A27 1.68506 0.00009 0.00000 0.01157 0.01228 1.69734 A28 2.03098 -0.00008 0.00000 -0.00329 -0.00286 2.02812 A29 1.65618 0.00013 0.00000 0.00454 0.00290 1.65908 A30 1.70522 -0.00006 0.00000 -0.02026 -0.02018 1.68505 A31 1.74671 0.00003 0.00000 0.00685 0.00416 1.75087 A32 1.74221 0.00017 0.00000 0.04857 0.04490 1.78711 A33 1.90379 -0.00029 0.00000 -0.00326 -0.00380 1.89999 A34 2.35171 0.00000 0.00000 -0.00360 -0.00337 2.34835 A35 2.02763 0.00030 0.00000 0.00674 0.00695 2.03459 A36 1.75049 -0.00013 0.00000 -0.07228 -0.07238 1.67811 A37 1.87831 -0.00025 0.00000 0.00441 0.00298 1.88128 A38 1.54937 0.00004 0.00000 0.10634 0.10697 1.65634 A39 1.86683 0.00022 0.00000 -0.00017 -0.00015 1.86668 A40 2.10090 -0.00012 0.00000 -0.02669 -0.02407 2.07683 A41 2.20065 0.00005 0.00000 -0.00104 -0.00558 2.19507 A42 1.87765 -0.00031 0.00000 -0.01684 -0.01753 1.86012 A43 1.75098 -0.00003 0.00000 -0.01356 -0.01298 1.73801 A44 1.54305 0.00009 0.00000 0.04239 0.04171 1.58476 A45 1.86730 0.00018 0.00000 0.00146 0.00122 1.86852 A46 2.20312 0.00006 0.00000 0.01835 0.01825 2.22137 A47 2.10148 -0.00014 0.00000 -0.02942 -0.02884 2.07264 A48 1.90358 -0.00027 0.00000 -0.00405 -0.00440 1.89917 A49 2.35179 -0.00001 0.00000 -0.00290 -0.00288 2.34892 A50 2.02774 0.00028 0.00000 0.00725 0.00726 2.03500 A51 1.82387 -0.00007 0.00000 -0.07994 -0.08301 1.74086 A52 1.82604 -0.00019 0.00000 -0.10862 -0.10965 1.71639 A53 1.88327 0.00016 0.00000 0.00573 0.00508 1.88835 D1 -0.00090 0.00001 0.00000 -0.02386 -0.02423 -0.02513 D2 2.97964 -0.00001 0.00000 -0.01845 -0.01856 2.96108 D3 -2.98037 0.00002 0.00000 -0.02253 -0.02269 -3.00307 D4 0.00017 -0.00001 0.00000 -0.01712 -0.01702 -0.01686 D5 0.58495 -0.00002 0.00000 0.01855 0.01792 0.60287 D6 -2.94659 -0.00022 0.00000 0.02196 0.02225 -2.92434 D7 -1.15182 -0.00021 0.00000 0.00551 0.00634 -1.14548 D8 -2.71921 -0.00006 0.00000 0.01760 0.01677 -2.70243 D9 0.03244 -0.00025 0.00000 0.02101 0.02110 0.05354 D10 1.82721 -0.00024 0.00000 0.00457 0.00519 1.83241 D11 -0.58447 0.00004 0.00000 -0.03332 -0.03255 -0.61702 D12 2.94637 0.00021 0.00000 -0.03313 -0.03245 2.91392 D13 1.15129 0.00019 0.00000 -0.00049 -0.00114 1.15015 D14 2.71862 0.00010 0.00000 -0.03890 -0.03839 2.68023 D15 -0.03373 0.00027 0.00000 -0.03871 -0.03829 -0.07202 D16 -1.82881 0.00025 0.00000 -0.00607 -0.00697 -1.83579 D17 0.56010 -0.00011 0.00000 0.09459 0.09457 0.65466 D18 2.71825 0.00005 0.00000 0.07541 0.07635 2.79460 D19 -1.55010 0.00015 0.00000 0.09254 0.09229 -1.45781 D20 -2.95711 -0.00022 0.00000 0.09352 0.09375 -2.86335 D21 -0.79895 -0.00006 0.00000 0.07434 0.07554 -0.72341 D22 1.21588 0.00004 0.00000 0.09147 0.09148 1.30736 D23 -1.19257 -0.00027 0.00000 0.05792 0.05766 -1.13491 D24 0.96559 -0.00011 0.00000 0.03874 0.03944 1.00503 D25 2.98042 -0.00001 0.00000 0.05587 0.05539 3.03580 D26 0.94549 0.00028 0.00000 0.03050 0.03195 0.97744 D27 -1.00301 0.00017 0.00000 0.05918 0.06001 -0.94300 D28 3.05161 0.00015 0.00000 0.01841 0.01855 3.07016 D29 3.05651 0.00017 0.00000 0.02458 0.02661 3.08312 D30 1.10802 0.00006 0.00000 0.05325 0.05466 1.16268 D31 -1.12055 0.00005 0.00000 0.01249 0.01320 -1.10735 D32 -1.17622 0.00011 0.00000 0.03018 0.03128 -1.14494 D33 -3.12472 0.00000 0.00000 0.05885 0.05934 -3.06538 D34 0.92990 -0.00002 0.00000 0.01809 0.01788 0.94778 D35 -0.00113 0.00001 0.00000 -0.09515 -0.09532 -0.09645 D36 2.16122 0.00010 0.00000 -0.11037 -0.11216 2.04906 D37 -2.09316 0.00014 0.00000 -0.10565 -0.10617 -2.19933 D38 -2.16014 -0.00015 0.00000 -0.06672 -0.06523 -2.22537 D39 0.00220 -0.00006 0.00000 -0.08194 -0.08207 -0.07986 D40 2.03101 -0.00002 0.00000 -0.07723 -0.07608 1.95493 D41 2.09286 -0.00015 0.00000 -0.08937 -0.08929 2.00357 D42 -2.02798 -0.00006 0.00000 -0.10458 -0.10613 -2.13412 D43 0.00082 -0.00001 0.00000 -0.09987 -0.10014 -0.09932 D44 -0.59271 0.00006 0.00000 -0.05991 -0.06167 -0.65437 D45 1.60236 0.00014 0.00000 -0.08186 -0.08503 1.51732 D46 -2.62019 -0.00001 0.00000 -0.07041 -0.07155 -2.69174 D47 -0.55860 0.00010 0.00000 0.04620 0.04715 -0.51145 D48 2.95916 0.00024 0.00000 0.04197 0.04213 3.00129 D49 1.19460 0.00026 0.00000 0.06313 0.06393 1.25854 D50 -2.71697 -0.00007 0.00000 0.06802 0.06925 -2.64772 D51 0.80080 0.00007 0.00000 0.06378 0.06423 0.86503 D52 -0.96377 0.00008 0.00000 0.08494 0.08604 -0.87773 D53 1.55068 -0.00016 0.00000 0.05355 0.05411 1.60478 D54 -1.21475 -0.00001 0.00000 0.04932 0.04908 -1.16566 D55 -2.97931 0.00000 0.00000 0.07048 0.07089 -2.90842 D56 -1.61099 -0.00004 0.00000 -0.08618 -0.08625 -1.69723 D57 0.58563 0.00002 0.00000 -0.10119 -0.10275 0.48288 D58 2.61275 0.00008 0.00000 -0.08731 -0.08794 2.52481 D59 1.00729 -0.00015 0.00000 0.05420 0.05454 1.06182 D60 -0.94172 -0.00024 0.00000 0.06362 0.06380 -0.87793 D61 -3.04724 -0.00011 0.00000 0.08636 0.08614 -2.96110 D62 -1.10363 -0.00008 0.00000 0.04799 0.04861 -1.05502 D63 -3.05264 -0.00016 0.00000 0.05741 0.05787 -2.99477 D64 1.12504 -0.00004 0.00000 0.08015 0.08021 1.20525 D65 3.12923 -0.00002 0.00000 0.05384 0.05427 -3.09969 D66 1.18022 -0.00010 0.00000 0.06326 0.06353 1.24374 D67 -0.92530 0.00002 0.00000 0.08600 0.08587 -0.83943 D68 -0.34654 -0.00005 0.00000 0.14193 0.13824 -0.20830 D69 0.36008 -0.00010 0.00000 0.12640 0.12509 0.48517 D70 -1.95320 0.00020 0.00000 0.06471 0.06455 -1.88865 D71 0.00419 -0.00005 0.00000 0.04033 0.03989 0.04408 D72 2.67788 0.00026 0.00000 -0.01124 -0.01275 2.66513 D73 1.20028 0.00009 0.00000 0.07858 0.07901 1.27928 D74 -3.12552 -0.00016 0.00000 0.05420 0.05435 -3.07117 D75 -0.45183 0.00015 0.00000 0.00263 0.00171 -0.45012 D76 -0.00478 0.00004 0.00000 -0.05722 -0.05713 -0.06190 D77 3.12741 0.00012 0.00000 -0.06826 -0.06871 3.05870 D78 -0.00240 -0.00002 0.00000 -0.06599 -0.06641 -0.06881 D79 1.86616 -0.00011 0.00000 -0.08769 -0.08768 1.77848 D80 -1.77056 0.00007 0.00000 -0.11714 -0.11643 -1.88699 D81 -1.87047 0.00013 0.00000 0.01384 0.01376 -1.85671 D82 -0.00191 0.00005 0.00000 -0.00786 -0.00751 -0.00942 D83 2.64456 0.00023 0.00000 -0.03732 -0.03626 2.60829 D84 1.77351 -0.00015 0.00000 0.07809 0.07725 1.85075 D85 -2.64113 -0.00023 0.00000 0.05638 0.05598 -2.58515 D86 0.00535 -0.00005 0.00000 0.02693 0.02722 0.03257 D87 0.67347 -0.00012 0.00000 -0.07909 -0.07449 0.59899 D88 2.44017 -0.00026 0.00000 -0.10259 -0.09913 2.34104 D89 -1.26455 0.00015 0.00000 -0.16657 -0.16252 -1.42707 D90 1.95607 -0.00032 0.00000 -0.05046 -0.05113 1.90494 D91 -1.19962 -0.00012 0.00000 -0.02108 -0.02119 -1.22080 D92 -0.00095 -0.00003 0.00000 -0.02703 -0.02722 -0.02817 D93 3.12655 0.00017 0.00000 0.00235 0.00272 3.12927 D94 -2.68204 -0.00026 0.00000 -0.01521 -0.01642 -2.69847 D95 0.44545 -0.00005 0.00000 0.01417 0.01352 0.45898 D96 -0.68092 0.00025 0.00000 -0.05922 -0.05776 -0.73867 D97 1.25201 -0.00004 0.00000 -0.04320 -0.04174 1.21027 D98 -2.44450 0.00024 0.00000 -0.06604 -0.06381 -2.50830 D99 0.00358 -0.00001 0.00000 0.05230 0.05240 0.05598 D100 -3.12686 -0.00016 0.00000 0.02912 0.02863 -3.09824 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.245037 0.001800 NO RMS Displacement 0.055464 0.001200 NO Predicted change in Energy=-1.548356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827692 -0.708862 1.428225 2 6 0 0.798551 0.664930 1.431936 3 6 0 1.271519 1.330332 0.304798 4 6 0 2.417894 0.764702 -0.439850 5 6 0 2.391542 -0.743643 -0.510338 6 6 0 1.298983 -1.350708 0.287874 7 1 0 1.073583 2.404822 0.171745 8 1 0 2.427668 1.196202 -1.472069 9 1 0 2.303671 -1.058691 -1.583528 10 1 0 1.149865 -2.433662 0.162804 11 1 0 0.349337 -1.280038 2.234145 12 1 0 0.283070 1.211327 2.232300 13 1 0 3.365425 -1.150043 -0.129199 14 1 0 3.360441 1.094984 0.071172 15 6 0 -1.395038 1.171811 -0.285769 16 6 0 -0.223224 0.678732 -1.074557 17 6 0 -0.263214 -0.735670 -1.032725 18 6 0 -1.451566 -1.116948 -0.207344 19 1 0 0.148155 1.284047 -1.907786 20 1 0 0.089887 -1.431025 -1.798964 21 8 0 -2.078750 0.060728 0.260277 22 8 0 -1.953698 -2.179570 0.137386 23 8 0 -1.868919 2.276555 -0.050414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374105 0.000000 3 C 2.370102 1.391725 0.000000 4 C 2.861789 2.477057 1.479397 0.000000 5 C 2.490956 2.879952 2.494047 1.510221 0.000000 6 C 1.390856 2.371097 2.681234 2.501301 1.483023 7 H 3.366635 2.165860 1.100641 2.207083 3.480674 8 H 3.821111 3.371871 2.124130 1.118822 2.165463 9 H 3.372172 3.785402 3.215360 2.155413 1.121924 10 H 2.163336 3.366807 3.768636 3.492939 2.202509 11 H 1.097531 2.151333 3.374438 3.950968 3.462731 12 H 2.151808 1.097659 2.169438 3.449252 3.973616 13 H 3.010032 3.510001 3.274913 2.158835 1.121996 14 H 3.392679 2.932559 2.115081 1.121885 2.158117 15 C 3.378643 2.831832 2.735767 3.837698 4.249421 16 C 3.048567 2.706792 2.135757 2.717673 3.029603 17 C 2.692038 3.027141 2.900472 3.129051 2.705676 18 C 2.834897 3.305353 3.696845 4.308990 3.873067 19 H 3.944924 3.458333 2.481857 2.752503 3.331243 20 H 3.388307 3.915858 3.667037 3.476784 2.725925 21 O 3.225489 3.164919 3.583041 4.604951 4.606992 22 O 3.400791 4.164363 4.769640 5.302147 4.621964 23 O 4.286117 3.451100 3.299070 4.562250 5.242581 6 7 8 9 10 6 C 0.000000 7 H 3.764080 0.000000 8 H 3.295160 2.448762 0.000000 9 H 2.144019 4.073085 2.261048 0.000000 10 H 1.100304 4.839094 4.181089 2.504294 0.000000 11 H 2.166747 4.284416 4.918053 4.294536 2.502428 12 H 3.372965 2.509029 4.280406 4.878150 4.280198 13 H 2.117640 4.240304 2.861390 1.802981 2.577139 14 H 3.205929 2.637331 1.806074 2.914294 4.164899 15 C 3.734958 2.797092 4.002622 4.509962 4.435897 16 C 2.879576 2.492863 2.730022 3.108518 3.619866 17 C 2.136051 3.619457 3.341556 2.645113 2.511824 18 C 2.804533 4.350052 4.690272 3.999885 2.939080 19 H 3.617632 2.537126 2.322444 3.199971 4.371742 20 H 2.413143 4.423243 3.531912 2.255190 2.444866 21 O 3.660873 3.929354 4.959651 4.884499 4.081108 22 O 3.359999 5.493839 5.760430 4.726850 3.114051 23 O 4.827740 2.953662 4.652841 5.557410 5.598631 11 12 13 14 15 11 H 0.000000 12 H 2.492247 0.000000 13 H 3.833938 4.544630 0.000000 14 H 4.402946 3.762210 2.253956 0.000000 15 C 3.924841 3.026264 5.298823 4.769475 0.000000 16 C 3.887431 3.387521 4.137212 3.785316 1.496149 17 C 3.368085 3.840523 3.762325 4.207227 2.340396 18 C 3.038210 3.792320 4.817738 5.303360 2.290800 19 H 4.875511 4.142922 4.408968 3.777672 2.241647 20 H 4.044265 4.823944 3.687305 4.535929 3.357009 21 O 3.404323 3.284958 5.590769 5.539879 1.414262 22 O 3.241840 4.570556 5.424395 6.242369 3.423875 23 O 4.773806 3.313087 6.256687 5.362565 1.224915 16 17 18 19 20 16 C 0.000000 17 C 1.415585 0.000000 18 C 2.342083 1.496265 0.000000 19 H 1.094806 2.239244 3.348939 0.000000 20 H 2.252526 1.093307 2.237850 2.717876 0.000000 21 O 2.367845 2.366913 1.413843 3.340078 3.341973 22 O 3.554327 2.512319 1.224803 4.538410 2.913076 23 O 2.512016 3.552003 3.422671 2.916075 4.543181 21 22 23 21 O 0.000000 22 O 2.247148 0.000000 23 O 2.247321 4.460887 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.823961 -0.760315 1.397734 2 6 0 0.778535 0.611950 1.452436 3 6 0 1.241612 1.324270 0.350139 4 6 0 2.393316 0.800337 -0.416467 5 6 0 2.384733 -0.704565 -0.542819 6 6 0 1.300843 -1.353781 0.233749 7 1 0 1.030715 2.400519 0.257291 8 1 0 2.396173 1.269894 -1.431982 9 1 0 2.298734 -0.980634 -1.626840 10 1 0 1.164362 -2.433054 0.068790 11 1 0 0.353819 -1.366637 2.182536 12 1 0 0.258004 1.122118 2.273186 13 1 0 3.364030 -1.113181 -0.178283 14 1 0 3.332769 1.122655 0.105227 15 6 0 -1.423901 1.155987 -0.242429 16 6 0 -0.247698 0.706489 -1.050489 17 6 0 -0.270837 -0.708867 -1.061096 18 6 0 -1.453144 -1.134618 -0.248879 19 1 0 0.115023 1.346661 -1.861175 20 1 0 0.089150 -1.371080 -1.853057 21 8 0 -2.093436 0.017355 0.262919 22 8 0 -1.942036 -2.215198 0.056854 23 8 0 -1.910441 2.245521 0.034357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569139 0.8801769 0.6639757 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4926852748 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010938 0.003792 -0.000059 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.493880219234E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 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 -0.002908920 -0.013065434 0.010821605 2 6 -0.003266897 0.013381559 0.011237211 3 6 -0.009821969 0.010096945 -0.012864027 4 6 0.004104597 0.005737238 -0.004027387 5 6 0.004346759 -0.005528601 -0.004764640 6 6 -0.006923150 -0.009469090 -0.014236154 7 1 0.001612504 0.002668281 0.001715922 8 1 0.002440965 0.001149059 -0.003236972 9 1 0.000714450 -0.002376159 -0.001022485 10 1 0.001009862 -0.002619767 0.001295602 11 1 -0.001372482 -0.002212361 0.002086183 12 1 -0.001306889 0.002037427 0.001959457 13 1 0.002346767 -0.001393537 0.000534702 14 1 0.002521251 0.001658361 0.000598706 15 6 -0.003073316 -0.001171562 -0.001361111 16 6 -0.003168186 0.004784262 0.006968596 17 6 -0.000517153 -0.005720213 0.008621853 18 6 0.000150248 0.001317238 0.002917035 19 1 0.002735221 -0.001116190 0.002194036 20 1 0.000866522 0.002237852 -0.001341368 21 8 0.002119242 -0.000226867 -0.004630761 22 8 0.003260220 0.009886004 -0.003026987 23 8 0.004130355 -0.010054446 -0.000439016 ------------------------------------------------------------------- Cartesian Forces: Max 0.014236154 RMS 0.005430078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018803654 RMS 0.003209940 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05375 0.00065 0.01055 0.01217 0.01475 Eigenvalues --- 0.02049 0.02132 0.02321 0.02442 0.02650 Eigenvalues --- 0.02774 0.03118 0.03326 0.03431 0.03534 Eigenvalues --- 0.03775 0.03865 0.04011 0.04842 0.05149 Eigenvalues --- 0.05222 0.05401 0.06022 0.06652 0.06787 Eigenvalues --- 0.06897 0.07174 0.07612 0.08177 0.09222 Eigenvalues --- 0.09922 0.10755 0.11284 0.14095 0.15692 Eigenvalues --- 0.15742 0.17058 0.19835 0.24995 0.25008 Eigenvalues --- 0.25683 0.26234 0.29139 0.29575 0.30228 Eigenvalues --- 0.30880 0.30907 0.31338 0.32596 0.33209 Eigenvalues --- 0.33401 0.33426 0.33577 0.33629 0.33638 Eigenvalues --- 0.36328 0.41231 0.42855 0.44186 0.44802 Eigenvalues --- 0.52462 0.95550 0.96115 Eigenvectors required to have negative eigenvalues: R8 R16 D83 D94 D85 1 -0.51454 -0.50429 -0.15459 0.14671 0.14303 D72 D5 D80 D17 D19 1 -0.14251 0.13605 -0.13255 0.13226 0.12945 RFO step: Lambda0=1.668131695D-03 Lambda=-5.33227035D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02157243 RMS(Int)= 0.00048711 Iteration 2 RMS(Cart)= 0.00039936 RMS(Int)= 0.00027959 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59668 0.01880 0.00000 0.05620 0.05623 2.65292 R2 2.62834 0.01402 0.00000 0.00424 0.00426 2.63260 R3 2.07403 0.00328 0.00000 0.00683 0.00683 2.08086 R4 2.62998 0.01350 0.00000 0.00355 0.00356 2.63354 R5 2.07427 0.00306 0.00000 0.00646 0.00646 2.08074 R6 2.79565 0.01159 0.00000 0.02620 0.02547 2.82112 R7 2.07991 0.00211 0.00000 0.00447 0.00447 2.08438 R8 4.03600 -0.00298 0.00000 0.06321 0.06314 4.09914 R9 2.85390 0.01362 0.00000 0.03003 0.03014 2.88405 R10 2.11427 0.00173 0.00000 0.00508 0.00476 2.11902 R11 2.12005 0.00288 0.00000 0.00848 0.00848 2.12853 R12 2.80251 0.00968 0.00000 0.02012 0.01996 2.82247 R13 2.12013 0.00026 0.00000 0.00265 0.00244 2.12256 R14 2.12027 0.00272 0.00000 0.00808 0.00808 2.12834 R15 2.07927 0.00229 0.00000 0.00488 0.00488 2.08415 R16 4.03655 -0.00307 0.00000 0.07154 0.07155 4.10810 R17 4.38878 -0.00037 0.00000 -0.07069 -0.07042 4.31836 R18 4.26169 -0.00073 0.00000 -0.04085 -0.04054 4.22115 R19 2.82731 -0.00595 0.00000 -0.01251 -0.01249 2.81482 R20 2.67257 -0.00604 0.00000 -0.01190 -0.01195 2.66062 R21 2.31475 -0.01075 0.00000 -0.00980 -0.00980 2.30495 R22 2.67507 0.00238 0.00000 -0.01711 -0.01720 2.65787 R23 2.06888 0.00000 0.00000 -0.00149 -0.00117 2.06771 R24 2.82753 -0.00595 0.00000 -0.01286 -0.01285 2.81468 R25 2.06605 0.00078 0.00000 -0.00134 -0.00103 2.06502 R26 2.67178 -0.00599 0.00000 -0.01157 -0.01162 2.66016 R27 2.31454 -0.01077 0.00000 -0.00976 -0.00976 2.30478 A1 2.06096 -0.00167 0.00000 0.00261 0.00255 2.06351 A2 2.10491 0.00130 0.00000 -0.00726 -0.00724 2.09767 A3 2.10549 0.00025 0.00000 0.00350 0.00351 2.10899 A4 2.05851 -0.00197 0.00000 0.00296 0.00288 2.06140 A5 2.10552 0.00146 0.00000 -0.00712 -0.00710 2.09842 A6 2.10846 0.00036 0.00000 0.00258 0.00259 2.11105 A7 2.08081 0.00112 0.00000 0.00558 0.00546 2.08628 A8 2.09849 -0.00143 0.00000 -0.00174 -0.00161 2.09688 A9 1.71059 -0.00048 0.00000 -0.01570 -0.01546 1.69513 A10 2.03953 0.00001 0.00000 -0.00583 -0.00586 2.03367 A11 1.67156 -0.00161 0.00000 -0.01088 -0.01096 1.66060 A12 1.66484 0.00287 0.00000 0.03202 0.03196 1.69681 A13 1.97342 -0.00013 0.00000 0.00498 0.00494 1.97836 A14 1.90043 0.00030 0.00000 0.01246 0.01189 1.91232 A15 1.88514 -0.00013 0.00000 -0.00761 -0.00760 1.87754 A16 1.92014 -0.00054 0.00000 0.00242 0.00270 1.92284 A17 1.90705 0.00116 0.00000 -0.00334 -0.00329 1.90376 A18 1.87482 -0.00068 0.00000 -0.00988 -0.00977 1.86505 A19 1.97857 0.00064 0.00000 0.00505 0.00498 1.98355 A20 1.90337 -0.00055 0.00000 0.00954 0.00970 1.91307 A21 1.90791 0.00103 0.00000 -0.00302 -0.00305 1.90486 A22 1.92006 -0.00054 0.00000 0.00172 0.00131 1.92137 A23 1.88426 -0.00030 0.00000 -0.00587 -0.00576 1.87850 A24 1.86629 -0.00032 0.00000 -0.00849 -0.00835 1.85794 A25 2.09674 0.00108 0.00000 0.00478 0.00456 2.10130 A26 2.09610 -0.00140 0.00000 -0.00017 -0.00006 2.09603 A27 1.69734 -0.00058 0.00000 -0.01754 -0.01735 1.67999 A28 2.02812 0.00006 0.00000 -0.00326 -0.00314 2.02498 A29 1.65908 -0.00120 0.00000 -0.01030 -0.01036 1.64873 A30 1.68505 0.00251 0.00000 0.02482 0.02469 1.70974 A31 1.75087 -0.00286 0.00000 -0.01934 -0.01984 1.73103 A32 1.78711 -0.00149 0.00000 -0.01410 -0.01453 1.77257 A33 1.89999 0.00179 0.00000 0.00348 0.00337 1.90337 A34 2.34835 0.00035 0.00000 0.00267 0.00259 2.35094 A35 2.03459 -0.00214 0.00000 -0.00563 -0.00571 2.02888 A36 1.67811 0.00005 0.00000 0.02514 0.02491 1.70302 A37 1.88128 0.00321 0.00000 0.00499 0.00487 1.88615 A38 1.65634 -0.00173 0.00000 -0.06948 -0.06897 1.58737 A39 1.86668 -0.00154 0.00000 0.00025 0.00015 1.86683 A40 2.07683 0.00197 0.00000 0.01972 0.01989 2.09673 A41 2.19507 -0.00107 0.00000 0.00820 0.00664 2.20172 A42 1.86012 0.00267 0.00000 0.00828 0.00814 1.86826 A43 1.73801 0.00026 0.00000 0.00681 0.00679 1.74480 A44 1.58476 -0.00123 0.00000 -0.04769 -0.04748 1.53728 A45 1.86852 -0.00189 0.00000 -0.00125 -0.00128 1.86724 A46 2.22137 -0.00087 0.00000 -0.00272 -0.00339 2.21798 A47 2.07264 0.00205 0.00000 0.02434 0.02420 2.09684 A48 1.89917 0.00200 0.00000 0.00465 0.00435 1.90352 A49 2.34892 0.00026 0.00000 0.00198 0.00171 2.35063 A50 2.03500 -0.00224 0.00000 -0.00607 -0.00632 2.02868 A51 1.74086 0.00351 0.00000 0.07390 0.07418 1.81504 A52 1.71639 0.00234 0.00000 0.06148 0.06191 1.77830 A53 1.88835 -0.00038 0.00000 -0.00512 -0.00525 1.88310 D1 -0.02513 0.00022 0.00000 0.00612 0.00606 -0.01907 D2 2.96108 -0.00080 0.00000 -0.00502 -0.00497 2.95611 D3 -3.00307 0.00105 0.00000 0.01371 0.01361 -2.98946 D4 -0.01686 0.00002 0.00000 0.00256 0.00257 -0.01429 D5 0.60287 0.00073 0.00000 -0.02463 -0.02469 0.57818 D6 -2.92434 0.00000 0.00000 -0.02132 -0.02130 -2.94564 D7 -1.14548 0.00225 0.00000 -0.00286 -0.00287 -1.14835 D8 -2.70243 0.00001 0.00000 -0.03327 -0.03334 -2.73577 D9 0.05354 -0.00072 0.00000 -0.02996 -0.02995 0.02360 D10 1.83241 0.00153 0.00000 -0.01149 -0.01152 1.82089 D11 -0.61702 -0.00082 0.00000 0.02197 0.02204 -0.59498 D12 2.91392 0.00004 0.00000 0.02899 0.02911 2.94302 D13 1.15015 -0.00270 0.00000 0.00123 0.00126 1.15141 D14 2.68023 0.00011 0.00000 0.03404 0.03406 2.71429 D15 -0.07202 0.00097 0.00000 0.04106 0.04113 -0.03089 D16 -1.83579 -0.00177 0.00000 0.01330 0.01328 -1.82251 D17 0.65466 0.00128 0.00000 -0.02971 -0.02973 0.62494 D18 2.79460 0.00071 0.00000 -0.01420 -0.01403 2.78057 D19 -1.45781 -0.00001 0.00000 -0.02339 -0.02345 -1.48126 D20 -2.86335 0.00012 0.00000 -0.03571 -0.03572 -2.89907 D21 -0.72341 -0.00044 0.00000 -0.02020 -0.02002 -0.74344 D22 1.30736 -0.00116 0.00000 -0.02939 -0.02945 1.27791 D23 -1.13491 0.00253 0.00000 -0.00616 -0.00632 -1.14123 D24 1.00503 0.00197 0.00000 0.00935 0.00938 1.01441 D25 3.03580 0.00125 0.00000 0.00016 -0.00005 3.03575 D26 0.97744 -0.00219 0.00000 0.00291 0.00308 0.98052 D27 -0.94300 -0.00130 0.00000 -0.00809 -0.00800 -0.95100 D28 3.07016 -0.00048 0.00000 0.01498 0.01485 3.08501 D29 3.08312 -0.00149 0.00000 0.00307 0.00344 3.08656 D30 1.16268 -0.00060 0.00000 -0.00793 -0.00764 1.15504 D31 -1.10735 0.00022 0.00000 0.01514 0.01521 -1.09214 D32 -1.14494 -0.00127 0.00000 0.00065 0.00085 -1.14409 D33 -3.06538 -0.00038 0.00000 -0.01035 -0.01023 -3.07561 D34 0.94778 0.00044 0.00000 0.01272 0.01262 0.96040 D35 -0.09645 0.00029 0.00000 0.01127 0.01127 -0.08518 D36 2.04906 -0.00037 0.00000 0.02403 0.02376 2.07282 D37 -2.19933 -0.00048 0.00000 0.01754 0.01749 -2.18185 D38 -2.22537 0.00039 0.00000 -0.01004 -0.00967 -2.23504 D39 -0.07986 -0.00027 0.00000 0.00272 0.00283 -0.07704 D40 1.95493 -0.00038 0.00000 -0.00376 -0.00345 1.95148 D41 2.00357 0.00085 0.00000 0.00254 0.00256 2.00613 D42 -2.13412 0.00019 0.00000 0.01530 0.01505 -2.11906 D43 -0.09932 0.00008 0.00000 0.00881 0.00878 -0.09054 D44 -0.65437 -0.00008 0.00000 -0.00069 -0.00131 -0.65568 D45 1.51732 -0.00041 0.00000 0.01559 0.01496 1.53228 D46 -2.69174 0.00028 0.00000 0.00711 0.00680 -2.68495 D47 -0.51145 -0.00156 0.00000 0.01361 0.01374 -0.49771 D48 3.00129 -0.00053 0.00000 0.00985 0.00992 3.01121 D49 1.25854 -0.00275 0.00000 -0.01228 -0.01205 1.24649 D50 -2.64772 -0.00090 0.00000 -0.00361 -0.00346 -2.65118 D51 0.86503 0.00013 0.00000 -0.00737 -0.00729 0.85774 D52 -0.87773 -0.00209 0.00000 -0.02950 -0.02926 -0.90699 D53 1.60478 -0.00006 0.00000 0.00892 0.00902 1.61380 D54 -1.16566 0.00097 0.00000 0.00516 0.00520 -1.16047 D55 -2.90842 -0.00125 0.00000 -0.01697 -0.01677 -2.92519 D56 -1.69723 0.00087 0.00000 0.01955 0.01976 -1.67747 D57 0.48288 0.00093 0.00000 0.03361 0.03372 0.51660 D58 2.52481 0.00011 0.00000 0.02277 0.02291 2.54772 D59 1.06182 0.00108 0.00000 -0.00346 -0.00329 1.05853 D60 -0.87793 0.00224 0.00000 -0.00717 -0.00702 -0.88494 D61 -2.96110 0.00036 0.00000 -0.02315 -0.02310 -2.98420 D62 -1.05502 0.00032 0.00000 -0.00310 -0.00305 -1.05807 D63 -2.99477 0.00148 0.00000 -0.00681 -0.00678 -3.00154 D64 1.20525 -0.00040 0.00000 -0.02279 -0.02286 1.18238 D65 -3.09969 0.00007 0.00000 -0.00191 -0.00184 -3.10154 D66 1.24374 0.00123 0.00000 -0.00562 -0.00557 1.23817 D67 -0.83943 -0.00065 0.00000 -0.02160 -0.02166 -0.86109 D68 -0.20830 -0.00012 0.00000 -0.03068 -0.03110 -0.23940 D69 0.48517 -0.00107 0.00000 -0.01275 -0.01290 0.47227 D70 -1.88865 -0.00262 0.00000 -0.02273 -0.02277 -1.91142 D71 0.04408 0.00048 0.00000 -0.00811 -0.00820 0.03589 D72 2.66513 -0.00103 0.00000 0.03944 0.03916 2.70428 D73 1.27928 -0.00241 0.00000 -0.04873 -0.04869 1.23060 D74 -3.07117 0.00068 0.00000 -0.03411 -0.03411 -3.10528 D75 -0.45012 -0.00082 0.00000 0.01344 0.01324 -0.43688 D76 -0.06190 -0.00037 0.00000 0.02742 0.02741 -0.03449 D77 3.05870 -0.00050 0.00000 0.04825 0.04806 3.10676 D78 -0.06881 -0.00034 0.00000 0.00659 0.00649 -0.06232 D79 1.77848 0.00028 0.00000 0.01705 0.01689 1.79537 D80 -1.88699 -0.00055 0.00000 0.06531 0.06500 -1.82199 D81 -1.85671 -0.00102 0.00000 -0.02352 -0.02340 -1.88011 D82 -0.00942 -0.00039 0.00000 -0.01306 -0.01300 -0.02242 D83 2.60829 -0.00122 0.00000 0.03520 0.03512 2.64341 D84 1.85075 -0.00053 0.00000 -0.07940 -0.07934 1.77141 D85 -2.58515 0.00009 0.00000 -0.06894 -0.06894 -2.65409 D86 0.03257 -0.00073 0.00000 -0.02068 -0.02082 0.01174 D87 0.59899 0.00269 0.00000 0.01638 0.01801 0.61700 D88 2.34104 0.00210 0.00000 0.00899 0.00955 2.35060 D89 -1.42707 0.00042 0.00000 0.06481 0.06584 -1.36123 D90 1.90494 0.00265 0.00000 0.04151 0.04140 1.94634 D91 -1.22080 0.00108 0.00000 -0.00520 -0.00523 -1.22604 D92 -0.02817 0.00020 0.00000 0.03021 0.03025 0.00207 D93 3.12927 -0.00137 0.00000 -0.01650 -0.01639 3.11288 D94 -2.69847 0.00185 0.00000 -0.00450 -0.00483 -2.70329 D95 0.45898 0.00027 0.00000 -0.05121 -0.05146 0.40751 D96 -0.73867 -0.00193 0.00000 0.00424 0.00341 -0.73527 D97 1.21027 0.00024 0.00000 -0.02521 -0.02544 1.18484 D98 -2.50830 -0.00180 0.00000 0.02022 0.02040 -2.48790 D99 0.05598 0.00011 0.00000 -0.03552 -0.03551 0.02047 D100 -3.09824 0.00138 0.00000 0.00174 0.00152 -3.09672 Item Value Threshold Converged? Maximum Force 0.018804 0.000450 NO RMS Force 0.003210 0.000300 NO Maximum Displacement 0.087093 0.001800 NO RMS Displacement 0.021533 0.001200 NO Predicted change in Energy=-2.009626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834059 -0.722329 1.436126 2 6 0 0.807666 0.681282 1.439531 3 6 0 1.283830 1.349691 0.313192 4 6 0 2.422441 0.770792 -0.459540 5 6 0 2.399425 -0.754016 -0.519825 6 6 0 1.312672 -1.369652 0.299173 7 1 0 1.109845 2.432674 0.197018 8 1 0 2.428988 1.198676 -1.496012 9 1 0 2.313036 -1.087771 -1.588820 10 1 0 1.178172 -2.458312 0.184781 11 1 0 0.338245 -1.287395 2.240731 12 1 0 0.279816 1.223887 2.239111 13 1 0 3.381311 -1.153494 -0.139300 14 1 0 3.376044 1.105212 0.037967 15 6 0 -1.430217 1.162660 -0.299168 16 6 0 -0.249212 0.677746 -1.066511 17 6 0 -0.284320 -0.727796 -1.028807 18 6 0 -1.469047 -1.111687 -0.211762 19 1 0 0.175933 1.291551 -1.866349 20 1 0 0.111867 -1.417118 -1.778472 21 8 0 -2.124838 0.055284 0.223812 22 8 0 -1.977300 -2.170446 0.117203 23 8 0 -1.895543 2.260874 -0.043955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403863 0.000000 3 C 2.399279 1.393608 0.000000 4 C 2.888930 2.494390 1.492874 0.000000 5 C 2.505418 2.903937 2.522707 1.526173 0.000000 6 C 1.393112 2.400370 2.719532 2.527594 1.493585 7 H 3.400807 2.168530 1.103005 2.217167 3.511677 8 H 3.851167 3.393197 2.146488 1.121338 2.183304 9 H 3.386919 3.816621 3.258548 2.177498 1.123212 10 H 2.167467 3.401282 3.811632 3.520009 2.211911 11 H 1.101146 2.176687 3.400553 3.983902 3.486205 12 H 2.177091 1.101079 2.175554 3.475465 4.002070 13 H 3.025948 3.533095 3.296985 2.173675 1.126270 14 H 3.428766 2.956461 2.124353 1.126370 2.172934 15 C 3.419266 2.874530 2.788551 3.875855 4.288181 16 C 3.065433 2.719788 2.169172 2.741313 3.060079 17 C 2.706788 3.044771 2.928483 3.145853 2.731710 18 C 2.858572 3.335405 3.729918 4.329988 3.897166 19 H 3.923670 3.420579 2.445652 2.701314 3.307777 20 H 3.367185 3.904224 3.661119 3.444602 2.693848 21 O 3.290815 3.235649 3.647259 4.653672 4.655848 22 O 3.426419 4.199636 4.802577 5.323649 4.644115 23 O 4.305911 3.464561 3.326592 4.586724 5.269038 6 7 8 9 10 6 C 0.000000 7 H 3.809102 0.000000 8 H 3.326433 2.475731 0.000000 9 H 2.155157 4.126793 2.291265 0.000000 10 H 1.102885 4.891478 4.214636 2.512361 0.000000 11 H 2.173919 4.314052 4.951263 4.313364 2.510668 12 H 3.399499 2.514012 4.309375 4.912311 4.311137 13 H 2.125618 4.258318 2.877549 1.801844 2.580968 14 H 3.232751 2.631180 1.805198 2.930119 4.189378 15 C 3.780748 2.882890 4.040693 4.554073 4.488802 16 C 2.914860 2.554078 2.761991 3.155149 3.665790 17 C 2.173912 3.665368 3.360300 2.681316 2.570285 18 C 2.839993 4.402304 4.709750 4.025048 2.996401 19 H 3.614369 2.536108 2.285177 3.210203 4.390113 20 H 2.400165 4.440656 3.505883 2.233737 2.464844 21 O 3.721908 4.014458 5.000247 4.928178 4.150851 22 O 3.390915 5.543064 5.776575 4.742329 3.169296 23 O 4.857067 3.019924 4.683834 5.595727 5.636556 11 12 13 14 15 11 H 0.000000 12 H 2.511962 0.000000 13 H 3.865583 4.574719 0.000000 14 H 4.450276 3.800756 2.265657 0.000000 15 C 3.947318 3.061180 5.342372 4.818413 0.000000 16 C 3.891624 3.391943 4.170594 3.813801 1.489541 17 C 3.374999 3.847935 3.795958 4.230389 2.327934 18 C 3.051541 3.810538 4.851080 5.334033 2.276357 19 H 4.852362 4.107332 4.385817 3.728519 2.247752 20 H 4.027663 4.810830 3.666831 4.507378 3.349869 21 O 3.455073 3.348048 5.648953 5.603266 1.407937 22 O 3.263571 4.595494 5.460284 6.276504 3.403273 23 O 4.774915 3.319626 6.285872 5.397396 1.219728 16 17 18 19 20 16 C 0.000000 17 C 1.406486 0.000000 18 C 2.328232 1.489467 0.000000 19 H 1.094187 2.234071 3.349503 0.000000 20 H 2.241812 1.092761 2.246588 2.710852 0.000000 21 O 2.360162 2.360037 1.407696 3.345247 3.343645 22 O 3.535487 2.502151 1.219636 4.533908 2.919881 23 O 2.502463 3.535268 3.403561 2.924332 4.534961 21 22 23 21 O 0.000000 22 O 2.233162 0.000000 23 O 2.233585 4.435004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847254 -0.767292 1.407830 2 6 0 0.803492 0.634984 1.458209 3 6 0 1.264055 1.346450 0.351936 4 6 0 2.404739 0.807977 -0.446539 5 6 0 2.400230 -0.714149 -0.557509 6 6 0 1.326500 -1.370342 0.247048 7 1 0 1.075918 2.430421 0.273002 8 1 0 2.399291 1.270162 -1.468182 9 1 0 2.311083 -1.013209 -1.636500 10 1 0 1.204765 -2.456200 0.097223 11 1 0 0.363684 -1.365022 2.196120 12 1 0 0.274133 1.143987 2.278616 13 1 0 3.389428 -1.113666 -0.196458 14 1 0 3.357317 1.137644 0.056078 15 6 0 -1.451363 1.145719 -0.249918 16 6 0 -0.269419 0.701526 -1.040127 17 6 0 -0.286864 -0.704823 -1.049114 18 6 0 -1.461443 -1.130586 -0.238187 19 1 0 0.142914 1.346914 -1.821600 20 1 0 0.112986 -1.363771 -1.823733 21 8 0 -2.128818 0.012889 0.240022 22 8 0 -1.954403 -2.206026 0.058345 23 8 0 -1.928604 2.228882 0.044590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556800 0.8640892 0.6550550 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9809953506 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001258 -0.001806 -0.000751 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.511447898332E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9989 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 0.000955561 0.003902853 -0.002649929 2 6 0.001395901 -0.003755637 -0.002242422 3 6 0.001599163 -0.001583908 0.002111497 4 6 -0.003137422 -0.001480956 0.001111845 5 6 -0.001491302 0.001494942 0.000855085 6 6 0.002168318 0.002127594 0.001680231 7 1 0.000486344 -0.000590837 0.000292151 8 1 0.000696076 -0.000500744 -0.000594990 9 1 -0.000041341 -0.000320767 0.000631986 10 1 0.000073540 0.000532408 0.000291209 11 1 0.000096903 0.000309189 -0.000564471 12 1 0.000132698 -0.000370608 -0.000568751 13 1 -0.000551369 0.000347631 0.000094718 14 1 -0.000578626 0.000036232 -0.000329760 15 6 0.001808172 -0.000407712 0.000930619 16 6 -0.002948367 -0.000849806 -0.002927408 17 6 0.000059929 0.000516863 0.000453407 18 6 -0.000127948 0.000304606 -0.002010788 19 1 0.001655679 -0.000488021 0.001999115 20 1 0.000555147 0.000774868 -0.000145458 21 8 -0.001341113 0.000062971 0.000085394 22 8 -0.000543834 -0.002091676 0.001248978 23 8 -0.000922108 0.002030517 0.000247742 ------------------------------------------------------------------- Cartesian Forces: Max 0.003902853 RMS 0.001407037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004737837 RMS 0.000760234 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06678 0.00170 0.01093 0.01185 0.01533 Eigenvalues --- 0.01882 0.02133 0.02332 0.02443 0.02625 Eigenvalues --- 0.02766 0.03057 0.03285 0.03415 0.03503 Eigenvalues --- 0.03757 0.03830 0.03984 0.04895 0.05154 Eigenvalues --- 0.05202 0.05322 0.05934 0.06661 0.06827 Eigenvalues --- 0.07053 0.07107 0.07604 0.08326 0.09175 Eigenvalues --- 0.09865 0.10876 0.11385 0.14187 0.15660 Eigenvalues --- 0.15722 0.17046 0.19878 0.24992 0.25011 Eigenvalues --- 0.25775 0.26359 0.29195 0.29541 0.30276 Eigenvalues --- 0.30880 0.30917 0.31324 0.32601 0.33159 Eigenvalues --- 0.33400 0.33423 0.33536 0.33580 0.33634 Eigenvalues --- 0.36325 0.42613 0.42850 0.44258 0.45024 Eigenvalues --- 0.53247 0.95550 0.96354 Eigenvectors required to have negative eigenvalues: R8 R16 D85 D83 D84 1 -0.50075 -0.49769 0.16069 -0.15816 0.14488 D72 D80 D94 D5 D17 1 -0.14475 -0.14406 0.13895 0.13713 0.12584 RFO step: Lambda0=1.200870283D-04 Lambda=-8.28271962D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03368687 RMS(Int)= 0.00098429 Iteration 2 RMS(Cart)= 0.00104319 RMS(Int)= 0.00035333 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00035333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65292 -0.00474 0.00000 -0.02046 -0.02017 2.63274 R2 2.63260 -0.00317 0.00000 0.00100 0.00117 2.63377 R3 2.08086 -0.00061 0.00000 -0.00151 -0.00151 2.07936 R4 2.63354 -0.00314 0.00000 0.00037 0.00047 2.63401 R5 2.08074 -0.00066 0.00000 -0.00153 -0.00153 2.07921 R6 2.82112 -0.00263 0.00000 -0.00778 -0.00819 2.81293 R7 2.08438 -0.00069 0.00000 -0.00179 -0.00179 2.08259 R8 4.09914 0.00064 0.00000 -0.03472 -0.03467 4.06447 R9 2.88405 -0.00313 0.00000 -0.00968 -0.00980 2.87425 R10 2.11902 0.00010 0.00000 0.00109 0.00091 2.11993 R11 2.12853 -0.00062 0.00000 -0.00119 -0.00119 2.12734 R12 2.82247 -0.00294 0.00000 -0.00816 -0.00803 2.81444 R13 2.12256 -0.00035 0.00000 -0.00170 -0.00133 2.12123 R14 2.12834 -0.00057 0.00000 -0.00084 -0.00084 2.12750 R15 2.08415 -0.00056 0.00000 -0.00140 -0.00140 2.08275 R16 4.10810 0.00069 0.00000 -0.03888 -0.03933 4.06877 R17 4.31836 -0.00029 0.00000 -0.08164 -0.08169 4.23667 R18 4.22115 -0.00011 0.00000 -0.00677 -0.00640 4.21475 R19 2.81482 0.00076 0.00000 -0.00022 -0.00030 2.81453 R20 2.66062 0.00098 0.00000 0.00295 0.00287 2.66349 R21 2.30495 0.00223 0.00000 0.00250 0.00250 2.30745 R22 2.65787 -0.00091 0.00000 0.00778 0.00763 2.66550 R23 2.06771 -0.00099 0.00000 -0.00239 -0.00237 2.06535 R24 2.81468 0.00089 0.00000 -0.00002 0.00007 2.81476 R25 2.06502 -0.00025 0.00000 0.00003 -0.00001 2.06500 R26 2.66016 0.00102 0.00000 0.00340 0.00344 2.66360 R27 2.30478 0.00238 0.00000 0.00278 0.00278 2.30756 A1 2.06351 0.00060 0.00000 -0.00030 -0.00050 2.06300 A2 2.09767 -0.00022 0.00000 0.00298 0.00307 2.10074 A3 2.10899 -0.00033 0.00000 -0.00240 -0.00231 2.10668 A4 2.06140 0.00035 0.00000 0.00096 0.00071 2.06210 A5 2.09842 -0.00016 0.00000 0.00234 0.00246 2.10088 A6 2.11105 -0.00017 0.00000 -0.00368 -0.00355 2.10750 A7 2.08628 -0.00032 0.00000 0.00259 0.00266 2.08894 A8 2.09688 0.00039 0.00000 -0.00330 -0.00321 2.09367 A9 1.69513 -0.00002 0.00000 -0.00285 -0.00256 1.69257 A10 2.03367 -0.00010 0.00000 -0.00428 -0.00449 2.02919 A11 1.66060 0.00032 0.00000 0.00127 0.00070 1.66130 A12 1.69681 -0.00023 0.00000 0.01472 0.01491 1.71172 A13 1.97836 0.00000 0.00000 0.00334 0.00288 1.98124 A14 1.91232 0.00056 0.00000 0.01159 0.01114 1.92346 A15 1.87754 -0.00021 0.00000 -0.00458 -0.00430 1.87324 A16 1.92284 -0.00005 0.00000 -0.00257 -0.00203 1.92081 A17 1.90376 -0.00016 0.00000 -0.00079 -0.00068 1.90308 A18 1.86505 -0.00016 0.00000 -0.00782 -0.00788 1.85717 A19 1.98355 -0.00006 0.00000 -0.00161 -0.00228 1.98127 A20 1.91307 0.00023 0.00000 0.00560 0.00599 1.91907 A21 1.90486 -0.00022 0.00000 -0.00146 -0.00146 1.90340 A22 1.92137 0.00011 0.00000 0.00332 0.00314 1.92450 A23 1.87850 -0.00012 0.00000 -0.00373 -0.00339 1.87511 A24 1.85794 0.00005 0.00000 -0.00244 -0.00231 1.85563 A25 2.10130 -0.00031 0.00000 -0.00777 -0.00797 2.09333 A26 2.09603 0.00032 0.00000 -0.00236 -0.00243 2.09360 A27 1.67999 -0.00004 0.00000 0.00733 0.00773 1.68772 A28 2.02498 -0.00004 0.00000 0.00246 0.00259 2.02757 A29 1.64873 0.00049 0.00000 0.00981 0.00904 1.65777 A30 1.70974 -0.00037 0.00000 0.00354 0.00367 1.71341 A31 1.73103 -0.00045 0.00000 -0.00004 -0.00093 1.73009 A32 1.77257 0.00023 0.00000 -0.02813 -0.02947 1.74310 A33 1.90337 -0.00013 0.00000 -0.00032 -0.00057 1.90280 A34 2.35094 -0.00002 0.00000 0.00111 0.00113 2.35207 A35 2.02888 0.00015 0.00000 -0.00080 -0.00078 2.02809 A36 1.70302 0.00028 0.00000 0.04049 0.04074 1.74376 A37 1.88615 -0.00050 0.00000 -0.00608 -0.00669 1.87946 A38 1.58737 -0.00040 0.00000 -0.03317 -0.03329 1.55408 A39 1.86683 0.00030 0.00000 0.00039 0.00040 1.86723 A40 2.09673 -0.00001 0.00000 0.00866 0.00922 2.10595 A41 2.20172 0.00005 0.00000 -0.00570 -0.00630 2.19541 A42 1.86826 -0.00078 0.00000 0.00722 0.00693 1.87518 A43 1.74480 0.00068 0.00000 0.01504 0.01540 1.76020 A44 1.53728 0.00003 0.00000 0.00730 0.00702 1.54430 A45 1.86724 0.00031 0.00000 0.00008 -0.00013 1.86712 A46 2.21798 0.00000 0.00000 -0.01849 -0.01848 2.19950 A47 2.09684 -0.00027 0.00000 0.00490 0.00477 2.10161 A48 1.90352 -0.00021 0.00000 -0.00075 -0.00078 1.90274 A49 2.35063 0.00007 0.00000 0.00194 0.00178 2.35241 A50 2.02868 0.00015 0.00000 -0.00048 -0.00064 2.02804 A51 1.81504 0.00049 0.00000 0.01799 0.01706 1.83210 A52 1.77830 -0.00011 0.00000 0.04299 0.04141 1.81971 A53 1.88310 -0.00026 0.00000 0.00188 0.00178 1.88487 D1 -0.01907 0.00011 0.00000 0.01535 0.01525 -0.00382 D2 2.95611 0.00024 0.00000 0.01245 0.01236 2.96847 D3 -2.98946 -0.00015 0.00000 0.01381 0.01379 -2.97567 D4 -0.01429 -0.00001 0.00000 0.01091 0.01091 -0.00338 D5 0.57818 -0.00024 0.00000 0.01307 0.01276 0.59093 D6 -2.94564 -0.00035 0.00000 -0.00952 -0.00941 -2.95505 D7 -1.14835 -0.00073 0.00000 -0.00137 -0.00090 -1.14924 D8 -2.73577 0.00004 0.00000 0.01518 0.01477 -2.72101 D9 0.02360 -0.00008 0.00000 -0.00741 -0.00740 0.01619 D10 1.82089 -0.00046 0.00000 0.00074 0.00111 1.82200 D11 -0.59498 0.00020 0.00000 -0.00202 -0.00183 -0.59681 D12 2.94302 0.00030 0.00000 0.01317 0.01328 2.95630 D13 1.15141 0.00049 0.00000 -0.00165 -0.00195 1.14946 D14 2.71429 0.00006 0.00000 0.00030 0.00046 2.71475 D15 -0.03089 0.00016 0.00000 0.01549 0.01557 -0.01532 D16 -1.82251 0.00035 0.00000 0.00067 0.00035 -1.82216 D17 0.62494 -0.00045 0.00000 -0.04004 -0.04010 0.58484 D18 2.78057 -0.00009 0.00000 -0.03228 -0.03218 2.74840 D19 -1.48126 -0.00010 0.00000 -0.03797 -0.03807 -1.51934 D20 -2.89907 -0.00044 0.00000 -0.05455 -0.05446 -2.95354 D21 -0.74344 -0.00008 0.00000 -0.04679 -0.04654 -0.78998 D22 1.27791 -0.00009 0.00000 -0.05248 -0.05243 1.22547 D23 -1.14123 -0.00055 0.00000 -0.03800 -0.03806 -1.17929 D24 1.01441 -0.00020 0.00000 -0.03024 -0.03014 0.98426 D25 3.03575 -0.00021 0.00000 -0.03593 -0.03604 2.99972 D26 0.98052 0.00057 0.00000 -0.02504 -0.02461 0.95591 D27 -0.95100 0.00026 0.00000 -0.03999 -0.03962 -0.99062 D28 3.08501 0.00052 0.00000 -0.01775 -0.01747 3.06753 D29 3.08656 0.00030 0.00000 -0.02264 -0.02221 3.06435 D30 1.15504 -0.00001 0.00000 -0.03760 -0.03722 1.11782 D31 -1.09214 0.00025 0.00000 -0.01535 -0.01507 -1.10721 D32 -1.14409 0.00022 0.00000 -0.02431 -0.02410 -1.16819 D33 -3.07561 -0.00009 0.00000 -0.03926 -0.03911 -3.11472 D34 0.96040 0.00017 0.00000 -0.01702 -0.01696 0.94344 D35 -0.08518 0.00015 0.00000 0.06313 0.06300 -0.02218 D36 2.07282 0.00043 0.00000 0.07059 0.07005 2.14287 D37 -2.18185 0.00050 0.00000 0.06997 0.06982 -2.11203 D38 -2.23504 -0.00054 0.00000 0.04752 0.04786 -2.18717 D39 -0.07704 -0.00026 0.00000 0.05498 0.05491 -0.02213 D40 1.95148 -0.00019 0.00000 0.05437 0.05468 2.00616 D41 2.00613 -0.00023 0.00000 0.05894 0.05894 2.06507 D42 -2.11906 0.00005 0.00000 0.06639 0.06599 -2.05307 D43 -0.09054 0.00012 0.00000 0.06578 0.06576 -0.02479 D44 -0.65568 0.00006 0.00000 0.04770 0.04757 -0.60811 D45 1.53228 0.00042 0.00000 0.05831 0.05772 1.59001 D46 -2.68495 0.00011 0.00000 0.05142 0.05129 -2.63366 D47 -0.49771 0.00030 0.00000 -0.05384 -0.05351 -0.55122 D48 3.01121 0.00033 0.00000 -0.03123 -0.03121 2.98000 D49 1.24649 0.00050 0.00000 -0.04068 -0.04048 1.20600 D50 -2.65118 -0.00005 0.00000 -0.06256 -0.06213 -2.71331 D51 0.85774 -0.00002 0.00000 -0.03995 -0.03983 0.81791 D52 -0.90699 0.00015 0.00000 -0.04940 -0.04910 -0.95609 D53 1.61380 -0.00011 0.00000 -0.05932 -0.05915 1.55466 D54 -1.16047 -0.00007 0.00000 -0.03671 -0.03684 -1.19730 D55 -2.92519 0.00010 0.00000 -0.04616 -0.04612 -2.97131 D56 -1.67747 0.00001 0.00000 0.05296 0.05304 -1.62443 D57 0.51660 0.00017 0.00000 0.05719 0.05662 0.57322 D58 2.54772 0.00011 0.00000 0.05312 0.05294 2.60066 D59 1.05853 -0.00033 0.00000 -0.04088 -0.04085 1.01769 D60 -0.88494 -0.00070 0.00000 -0.04918 -0.04919 -0.93413 D61 -2.98420 -0.00047 0.00000 -0.05646 -0.05655 -3.04075 D62 -1.05807 -0.00009 0.00000 -0.03585 -0.03565 -1.09371 D63 -3.00154 -0.00047 0.00000 -0.04415 -0.04399 -3.04553 D64 1.18238 -0.00024 0.00000 -0.05143 -0.05135 1.13103 D65 -3.10154 -0.00009 0.00000 -0.04086 -0.04073 3.14092 D66 1.23817 -0.00046 0.00000 -0.04915 -0.04907 1.18910 D67 -0.86109 -0.00023 0.00000 -0.05644 -0.05643 -0.91752 D68 -0.23940 -0.00042 0.00000 -0.07594 -0.07641 -0.31581 D69 0.47227 -0.00028 0.00000 -0.09843 -0.09824 0.37403 D70 -1.91142 -0.00022 0.00000 -0.04198 -0.04190 -1.95332 D71 0.03589 -0.00058 0.00000 -0.03303 -0.03313 0.00275 D72 2.70428 0.00009 0.00000 -0.02890 -0.02917 2.67512 D73 1.23060 0.00019 0.00000 -0.01836 -0.01817 1.21243 D74 -3.10528 -0.00017 0.00000 -0.00940 -0.00940 -3.11468 D75 -0.43688 0.00050 0.00000 -0.00528 -0.00544 -0.44232 D76 -0.03449 0.00052 0.00000 0.02892 0.02901 -0.00548 D77 3.10676 0.00019 0.00000 0.01020 0.01024 3.11700 D78 -0.06232 0.00007 0.00000 0.04661 0.04653 -0.01579 D79 1.79537 0.00064 0.00000 0.06648 0.06669 1.86206 D80 -1.82199 0.00067 0.00000 0.03933 0.04007 -1.78191 D81 -1.88011 -0.00018 0.00000 0.00334 0.00319 -1.87691 D82 -0.02242 0.00040 0.00000 0.02321 0.02336 0.00094 D83 2.64341 0.00043 0.00000 -0.00394 -0.00327 2.64014 D84 1.77141 -0.00087 0.00000 -0.00631 -0.00663 1.76478 D85 -2.65409 -0.00030 0.00000 0.01357 0.01354 -2.64055 D86 0.01174 -0.00027 0.00000 -0.01358 -0.01309 -0.00134 D87 0.61700 -0.00035 0.00000 0.04136 0.04198 0.65897 D88 2.35060 -0.00027 0.00000 0.06978 0.07053 2.42113 D89 -1.36123 0.00059 0.00000 0.07769 0.07846 -1.28277 D90 1.94634 -0.00059 0.00000 0.00754 0.00732 1.95366 D91 -1.22604 -0.00006 0.00000 0.03805 0.03798 -1.18806 D92 0.00207 -0.00011 0.00000 -0.00632 -0.00641 -0.00434 D93 3.11288 0.00043 0.00000 0.02419 0.02425 3.13712 D94 -2.70329 -0.00021 0.00000 0.02608 0.02591 -2.67739 D95 0.40751 0.00033 0.00000 0.05659 0.05656 0.46407 D96 -0.73527 0.00087 0.00000 0.04470 0.04612 -0.68914 D97 1.18484 -0.00010 0.00000 0.05527 0.05591 1.24074 D98 -2.48790 0.00008 0.00000 0.02266 0.02371 -2.46419 D99 0.02047 -0.00026 0.00000 -0.01443 -0.01441 0.00606 D100 -3.09672 -0.00068 0.00000 -0.03866 -0.03871 -3.13543 Item Value Threshold Converged? Maximum Force 0.004738 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.128701 0.001800 NO RMS Displacement 0.033604 0.001200 NO Predicted change in Energy=-4.339874D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.833103 -0.702936 1.439213 2 6 0 0.831492 0.690250 1.439121 3 6 0 1.298698 1.348309 0.302672 4 6 0 2.411056 0.754256 -0.488217 5 6 0 2.400622 -0.766628 -0.502778 6 6 0 1.297221 -1.361111 0.301722 7 1 0 1.150969 2.435230 0.196327 8 1 0 2.393976 1.149133 -1.538102 9 1 0 2.354918 -1.139292 -1.560632 10 1 0 1.150138 -2.448317 0.196509 11 1 0 0.332200 -1.259674 2.245381 12 1 0 0.326661 1.246019 2.243396 13 1 0 3.371169 -1.144984 -0.075734 14 1 0 3.375704 1.110501 -0.030138 15 6 0 -1.454395 1.152288 -0.270919 16 6 0 -0.257414 0.699826 -1.033007 17 6 0 -0.271074 -0.710590 -1.022333 18 6 0 -1.477339 -1.128068 -0.254697 19 1 0 0.176395 1.328894 -1.814411 20 1 0 0.147945 -1.363171 -1.792184 21 8 0 -2.162207 0.022344 0.186030 22 8 0 -1.970508 -2.201131 0.055826 23 8 0 -1.936456 2.239165 0.007075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393187 0.000000 3 C 2.390839 1.393857 0.000000 4 C 2.885884 2.492739 1.488538 0.000000 5 C 2.496498 2.890612 2.517131 1.520989 0.000000 6 C 1.393731 2.391372 2.709421 2.517818 1.489337 7 H 3.390264 2.166001 1.102057 2.209546 3.507460 8 H 3.838084 3.393492 2.151222 1.121819 2.177631 9 H 3.391960 3.829695 3.282630 2.176866 1.122507 10 H 2.165913 3.390608 3.801015 3.509307 2.209252 11 H 1.100349 2.168306 3.392611 3.981219 3.474743 12 H 2.168322 1.100269 2.172953 3.471057 3.986670 13 H 2.988687 3.480349 3.264175 2.167734 1.125824 14 H 3.451429 2.967886 2.116901 1.125740 2.167437 15 C 3.405738 2.891884 2.819034 3.891961 4.312442 16 C 3.044477 2.701337 2.150826 2.724058 3.081686 17 C 2.697864 3.039204 2.908417 3.102399 2.722323 18 C 2.896240 3.392050 3.761581 4.326349 3.902662 19 H 3.891743 3.379717 2.396243 2.661336 3.325474 20 H 3.368572 3.889101 3.614524 3.362365 2.663266 21 O 3.326917 3.313392 3.708052 4.680281 4.681489 22 O 3.466782 4.257322 4.831891 5.313040 4.634287 23 O 4.286891 3.480148 3.368564 4.620728 5.301414 6 7 8 9 10 6 C 0.000000 7 H 3.800619 0.000000 8 H 3.299871 2.491457 0.000000 9 H 2.153204 4.160962 2.288868 0.000000 10 H 1.102144 4.883548 4.183020 2.500518 0.000000 11 H 2.172410 4.303641 4.936396 4.311799 2.505947 12 H 3.392523 2.506830 4.310789 4.926881 4.303020 13 H 2.119066 4.221521 2.890743 1.799366 2.589550 14 H 3.246395 2.599162 1.799787 2.906197 4.203534 15 C 3.770475 2.941459 4.051632 4.628775 4.468382 16 C 2.906175 2.550770 2.736214 3.238058 3.661109 17 C 2.153102 3.661082 3.290453 2.714661 2.554430 18 C 2.839383 4.450677 4.671173 4.048677 2.974942 19 H 3.601444 2.493359 2.241948 3.301864 4.388542 20 H 2.388574 4.403190 3.379480 2.230351 2.477263 21 O 3.727596 4.098690 5.000108 4.980425 4.132300 22 O 3.382921 5.590993 5.728315 4.738116 3.133580 23 O 4.848244 3.099428 4.725292 5.682215 5.615642 11 12 13 14 15 11 H 0.000000 12 H 2.505700 0.000000 13 H 3.825710 4.512680 0.000000 14 H 4.478686 3.805783 2.255950 0.000000 15 C 3.916790 3.082649 5.348048 4.836277 0.000000 16 C 3.864597 3.372578 4.181663 3.791298 1.489383 17 C 3.367994 3.853647 3.788229 4.195213 2.331348 18 C 3.089035 3.889881 4.851839 5.349172 2.280529 19 H 4.817350 4.061433 4.398823 3.669728 2.252339 20 H 4.043092 4.808921 3.658275 4.431961 3.348025 21 O 3.479448 3.453202 5.661220 5.647943 1.409458 22 O 3.314055 4.684581 5.446675 6.289378 3.408599 23 O 4.732725 3.333042 6.295252 5.430867 1.221051 16 17 18 19 20 16 C 0.000000 17 C 1.410523 0.000000 18 C 2.331348 1.489506 0.000000 19 H 1.092936 2.233185 3.347269 0.000000 20 H 2.235313 1.092753 2.249598 2.692308 0.000000 21 O 2.360777 2.360871 1.409515 3.343335 3.342122 22 O 3.540593 2.504438 1.221107 4.535202 2.933455 23 O 2.504100 3.540372 3.408456 2.934372 4.534191 21 22 23 21 O 0.000000 22 O 2.235518 0.000000 23 O 2.235461 4.440694 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.854313 -0.713432 1.428552 2 6 0 0.843177 0.679648 1.441758 3 6 0 1.293750 1.351653 0.306755 4 6 0 2.401661 0.772839 -0.501485 5 6 0 2.401470 -0.747875 -0.530433 6 6 0 1.310786 -1.357582 0.279992 7 1 0 1.137470 2.438480 0.212344 8 1 0 2.370707 1.177502 -1.547319 9 1 0 2.347057 -1.110823 -1.591249 10 1 0 1.170027 -2.444739 0.165982 11 1 0 0.365839 -1.281233 2.234630 12 1 0 0.343149 1.224268 2.256590 13 1 0 3.379071 -1.123512 -0.117307 14 1 0 3.368672 1.131418 -0.050263 15 6 0 -1.463889 1.141972 -0.239520 16 6 0 -0.272023 0.705055 -1.018508 17 6 0 -0.275926 -0.705460 -1.021135 18 6 0 -1.471069 -1.138540 -0.244795 19 1 0 0.149133 1.344481 -1.798425 20 1 0 0.139326 -1.347807 -1.801563 21 8 0 -2.159055 0.002873 0.214099 22 8 0 -1.953557 -2.217887 0.060684 23 8 0 -1.950383 2.222801 0.053906 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597551 0.8578593 0.6505430 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6989713847 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007631 -0.001426 0.000549 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514995606626E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 0.9989 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 -0.000712627 -0.001017034 0.001963063 2 6 -0.000840118 0.000900040 0.002044568 3 6 -0.002169568 0.001364722 -0.002317650 4 6 0.001508399 0.000697984 -0.000547799 5 6 0.001317228 -0.000894844 -0.000461340 6 6 -0.001979497 -0.001105134 -0.002654719 7 1 -0.000067667 0.000402936 0.000084143 8 1 -0.000171119 0.000064747 -0.000412003 9 1 -0.000294861 -0.000154950 0.000023292 10 1 -0.000061504 -0.000321555 0.000131175 11 1 0.000016578 -0.000324454 0.000252420 12 1 0.000027040 0.000337541 0.000283205 13 1 0.000369548 -0.000130764 0.000099959 14 1 0.000566960 0.000198772 0.000023270 15 6 -0.001355334 0.000089827 -0.001466560 16 6 0.001641628 0.001459543 0.002029954 17 6 0.001230422 -0.001760015 0.001330584 18 6 0.000054830 -0.000170943 0.000999212 19 1 -0.000422441 0.000256426 -0.000236600 20 1 -0.000422240 -0.000021567 -0.000699331 21 8 0.000724038 -0.000056635 -0.000099450 22 8 0.000290960 0.001143267 -0.000649473 23 8 0.000749345 -0.000957910 0.000280080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002654719 RMS 0.000991008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002495375 RMS 0.000480031 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06212 0.00150 0.01116 0.01197 0.01564 Eigenvalues --- 0.01885 0.02132 0.02337 0.02417 0.02614 Eigenvalues --- 0.02772 0.03050 0.03153 0.03436 0.03522 Eigenvalues --- 0.03726 0.03819 0.03980 0.04917 0.05052 Eigenvalues --- 0.05158 0.05322 0.05857 0.06651 0.06785 Eigenvalues --- 0.07040 0.07087 0.07532 0.08341 0.09084 Eigenvalues --- 0.09857 0.10863 0.11315 0.14235 0.15661 Eigenvalues --- 0.15677 0.17079 0.19774 0.24996 0.25011 Eigenvalues --- 0.25742 0.26265 0.29315 0.29446 0.30316 Eigenvalues --- 0.30880 0.30917 0.31332 0.32600 0.33238 Eigenvalues --- 0.33388 0.33409 0.33463 0.33578 0.33634 Eigenvalues --- 0.36075 0.42409 0.42858 0.44265 0.44957 Eigenvalues --- 0.53314 0.95550 0.96362 Eigenvectors required to have negative eigenvalues: R8 R16 D83 D85 D5 1 -0.52638 -0.52331 -0.14413 0.14363 0.13415 D94 D47 D72 D80 D95 1 0.12874 -0.12864 -0.12666 -0.12218 0.12136 RFO step: Lambda0=1.242449517D-04 Lambda=-1.27964989D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00713900 RMS(Int)= 0.00005386 Iteration 2 RMS(Cart)= 0.00005325 RMS(Int)= 0.00002249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63274 0.00201 0.00000 0.00706 0.00708 2.63982 R2 2.63377 0.00239 0.00000 -0.00161 -0.00160 2.63217 R3 2.07936 0.00034 0.00000 0.00037 0.00037 2.07973 R4 2.63401 0.00250 0.00000 -0.00157 -0.00156 2.63245 R5 2.07921 0.00037 0.00000 0.00054 0.00054 2.07974 R6 2.81293 0.00204 0.00000 0.00404 0.00401 2.81694 R7 2.08259 0.00040 0.00000 0.00060 0.00060 2.08319 R8 4.06447 -0.00116 0.00000 0.02219 0.02217 4.08665 R9 2.87425 0.00191 0.00000 0.00349 0.00349 2.87774 R10 2.11993 0.00027 0.00000 0.00150 0.00153 2.12146 R11 2.12734 0.00056 0.00000 0.00109 0.00109 2.12844 R12 2.81444 0.00166 0.00000 0.00181 0.00182 2.81626 R13 2.12123 0.00000 0.00000 0.00024 0.00023 2.12146 R14 2.12750 0.00040 0.00000 0.00074 0.00074 2.12824 R15 2.08275 0.00031 0.00000 0.00035 0.00035 2.08310 R16 4.06877 -0.00119 0.00000 0.01858 0.01857 4.08734 R17 4.23667 -0.00003 0.00000 -0.01494 -0.01492 4.22174 R18 4.21475 -0.00016 0.00000 0.00064 0.00064 4.21540 R19 2.81453 -0.00060 0.00000 -0.00041 -0.00041 2.81412 R20 2.66349 -0.00045 0.00000 -0.00076 -0.00075 2.66273 R21 2.30745 -0.00108 0.00000 -0.00075 -0.00075 2.30670 R22 2.66550 0.00122 0.00000 -0.00344 -0.00345 2.66205 R23 2.06535 0.00020 0.00000 -0.00023 -0.00024 2.06510 R24 2.81476 -0.00059 0.00000 -0.00035 -0.00035 2.81440 R25 2.06500 0.00030 0.00000 0.00031 0.00031 2.06532 R26 2.66360 -0.00050 0.00000 -0.00087 -0.00088 2.66272 R27 2.30756 -0.00129 0.00000 -0.00093 -0.00093 2.30662 A1 2.06300 -0.00018 0.00000 0.00084 0.00083 2.06383 A2 2.10074 0.00022 0.00000 -0.00044 -0.00043 2.10031 A3 2.10668 -0.00006 0.00000 0.00012 0.00012 2.10680 A4 2.06210 -0.00026 0.00000 0.00119 0.00117 2.06328 A5 2.10088 0.00026 0.00000 -0.00049 -0.00048 2.10039 A6 2.10750 -0.00002 0.00000 -0.00021 -0.00021 2.10729 A7 2.08894 0.00011 0.00000 0.00360 0.00356 2.09250 A8 2.09367 -0.00020 0.00000 0.00074 0.00071 2.09438 A9 1.69257 0.00000 0.00000 -0.00541 -0.00539 1.68718 A10 2.02919 0.00006 0.00000 0.00075 0.00072 2.02991 A11 1.66130 -0.00018 0.00000 -0.00481 -0.00483 1.65646 A12 1.71172 0.00025 0.00000 -0.00245 -0.00244 1.70928 A13 1.98124 -0.00011 0.00000 0.00079 0.00075 1.98199 A14 1.92346 -0.00019 0.00000 -0.00094 -0.00097 1.92249 A15 1.87324 0.00019 0.00000 0.00231 0.00232 1.87556 A16 1.92081 0.00005 0.00000 -0.00230 -0.00226 1.91855 A17 1.90308 0.00011 0.00000 0.00087 0.00087 1.90395 A18 1.85717 -0.00005 0.00000 -0.00066 -0.00066 1.85651 A19 1.98127 0.00008 0.00000 0.00109 0.00107 1.98233 A20 1.91907 -0.00004 0.00000 -0.00094 -0.00094 1.91813 A21 1.90340 0.00008 0.00000 0.00085 0.00085 1.90425 A22 1.92450 -0.00024 0.00000 -0.00217 -0.00217 1.92233 A23 1.87511 0.00011 0.00000 0.00030 0.00031 1.87542 A24 1.85563 0.00001 0.00000 0.00095 0.00095 1.85658 A25 2.09333 0.00013 0.00000 0.00103 0.00102 2.09435 A26 2.09360 -0.00024 0.00000 0.00030 0.00029 2.09389 A27 1.68772 0.00001 0.00000 -0.00262 -0.00261 1.68511 A28 2.02757 0.00006 0.00000 0.00165 0.00165 2.02921 A29 1.65777 -0.00012 0.00000 -0.00170 -0.00172 1.65605 A30 1.71341 0.00024 0.00000 -0.00327 -0.00327 1.71014 A31 1.73009 -0.00019 0.00000 0.00904 0.00899 1.73908 A32 1.74310 -0.00002 0.00000 0.00130 0.00128 1.74438 A33 1.90280 0.00005 0.00000 -0.00029 -0.00033 1.90247 A34 2.35207 0.00000 0.00000 0.00007 -0.00002 2.35205 A35 2.02809 -0.00005 0.00000 0.00065 0.00056 2.02866 A36 1.74376 -0.00010 0.00000 0.00372 0.00372 1.74748 A37 1.87946 0.00038 0.00000 -0.00084 -0.00085 1.87862 A38 1.55408 0.00007 0.00000 -0.00870 -0.00869 1.54539 A39 1.86723 -0.00020 0.00000 0.00045 0.00047 1.86770 A40 2.10595 0.00006 0.00000 -0.00288 -0.00287 2.10307 A41 2.19541 -0.00004 0.00000 0.00570 0.00565 2.20107 A42 1.87518 0.00034 0.00000 0.00130 0.00127 1.87646 A43 1.76020 -0.00026 0.00000 -0.00783 -0.00781 1.75239 A44 1.54430 0.00015 0.00000 -0.00280 -0.00280 1.54150 A45 1.86712 -0.00023 0.00000 0.00025 0.00025 1.86737 A46 2.19950 -0.00008 0.00000 0.00280 0.00280 2.20230 A47 2.10161 0.00020 0.00000 0.00153 0.00149 2.10309 A48 1.90274 0.00008 0.00000 -0.00015 -0.00017 1.90257 A49 2.35241 -0.00001 0.00000 -0.00032 -0.00036 2.35205 A50 2.02804 -0.00007 0.00000 0.00047 0.00043 2.02847 A51 1.83210 0.00011 0.00000 0.00000 -0.00014 1.83196 A52 1.81971 -0.00003 0.00000 0.00616 0.00615 1.82586 A53 1.88487 0.00030 0.00000 -0.00028 -0.00025 1.88462 D1 -0.00382 0.00000 0.00000 0.00236 0.00236 -0.00146 D2 2.96847 -0.00011 0.00000 0.00558 0.00558 2.97406 D3 -2.97567 0.00012 0.00000 -0.00109 -0.00109 -2.97676 D4 -0.00338 0.00001 0.00000 0.00213 0.00213 -0.00125 D5 0.59093 0.00023 0.00000 -0.00587 -0.00588 0.58505 D6 -2.95505 0.00011 0.00000 0.00290 0.00290 -2.95216 D7 -1.14924 0.00034 0.00000 -0.00251 -0.00251 -1.15175 D8 -2.72101 0.00014 0.00000 -0.00246 -0.00247 -2.72348 D9 0.01619 0.00002 0.00000 0.00631 0.00631 0.02250 D10 1.82200 0.00025 0.00000 0.00090 0.00091 1.82291 D11 -0.59681 -0.00019 0.00000 0.00960 0.00963 -0.58718 D12 2.95630 -0.00012 0.00000 -0.00455 -0.00454 2.95176 D13 1.14946 -0.00037 0.00000 0.00153 0.00150 1.15096 D14 2.71475 -0.00011 0.00000 0.00640 0.00642 2.72117 D15 -0.01532 -0.00004 0.00000 -0.00776 -0.00775 -0.02307 D16 -1.82216 -0.00028 0.00000 -0.00168 -0.00170 -1.82387 D17 0.58484 0.00024 0.00000 -0.01782 -0.01784 0.56700 D18 2.74840 0.00008 0.00000 -0.02100 -0.02101 2.72739 D19 -1.51934 0.00003 0.00000 -0.02099 -0.02100 -1.54033 D20 -2.95354 0.00011 0.00000 -0.00421 -0.00420 -2.95774 D21 -0.78998 -0.00005 0.00000 -0.00739 -0.00737 -0.79735 D22 1.22547 -0.00010 0.00000 -0.00738 -0.00737 1.21811 D23 -1.17929 0.00031 0.00000 -0.00935 -0.00935 -1.18864 D24 0.98426 0.00016 0.00000 -0.01253 -0.01252 0.97175 D25 2.99972 0.00011 0.00000 -0.01252 -0.01251 2.98721 D26 0.95591 -0.00025 0.00000 -0.00609 -0.00607 0.94984 D27 -0.99062 -0.00011 0.00000 -0.00785 -0.00785 -0.99847 D28 3.06753 -0.00018 0.00000 -0.01039 -0.01037 3.05716 D29 3.06435 -0.00017 0.00000 -0.00432 -0.00429 3.06006 D30 1.11782 -0.00003 0.00000 -0.00608 -0.00607 1.11175 D31 -1.10721 -0.00010 0.00000 -0.00862 -0.00860 -1.11581 D32 -1.16819 -0.00010 0.00000 -0.00497 -0.00496 -1.17315 D33 -3.11472 0.00004 0.00000 -0.00674 -0.00674 -3.12146 D34 0.94344 -0.00003 0.00000 -0.00928 -0.00927 0.93417 D35 -0.02218 0.00003 0.00000 0.01368 0.01368 -0.00850 D36 2.14287 -0.00025 0.00000 0.01090 0.01089 2.15376 D37 -2.11203 -0.00021 0.00000 0.01200 0.01200 -2.10004 D38 -2.18717 0.00032 0.00000 0.01611 0.01614 -2.17103 D39 -0.02213 0.00004 0.00000 0.01333 0.01335 -0.00877 D40 2.00616 0.00007 0.00000 0.01444 0.01446 2.02062 D41 2.06507 0.00028 0.00000 0.01771 0.01771 2.08278 D42 -2.05307 0.00000 0.00000 0.01493 0.01492 -2.03814 D43 -0.02479 0.00003 0.00000 0.01603 0.01603 -0.00875 D44 -0.60811 0.00016 0.00000 0.01161 0.01164 -0.59647 D45 1.59001 -0.00008 0.00000 0.01029 0.01029 1.60029 D46 -2.63366 0.00006 0.00000 0.00973 0.00975 -2.62391 D47 -0.55122 -0.00030 0.00000 -0.00295 -0.00294 -0.55416 D48 2.98000 -0.00012 0.00000 -0.01111 -0.01111 2.96889 D49 1.20600 -0.00033 0.00000 -0.00685 -0.00684 1.19916 D50 -2.71331 -0.00012 0.00000 -0.00084 -0.00082 -2.71414 D51 0.81791 0.00006 0.00000 -0.00900 -0.00899 0.80892 D52 -0.95609 -0.00016 0.00000 -0.00473 -0.00472 -0.96081 D53 1.55466 -0.00008 0.00000 -0.00100 -0.00099 1.55366 D54 -1.19730 0.00011 0.00000 -0.00916 -0.00917 -1.20647 D55 -2.97131 -0.00011 0.00000 -0.00490 -0.00489 -2.97619 D56 -1.62443 0.00002 0.00000 0.00973 0.00975 -1.61468 D57 0.57322 -0.00008 0.00000 0.00890 0.00890 0.58212 D58 2.60066 -0.00006 0.00000 0.00868 0.00869 2.60935 D59 1.01769 0.00012 0.00000 -0.00652 -0.00653 1.01116 D60 -0.93413 0.00037 0.00000 -0.00398 -0.00399 -0.93812 D61 -3.04075 0.00016 0.00000 -0.00431 -0.00433 -3.04508 D62 -1.09371 0.00000 0.00000 -0.00680 -0.00680 -1.10051 D63 -3.04553 0.00025 0.00000 -0.00426 -0.00426 -3.04979 D64 1.13103 0.00004 0.00000 -0.00459 -0.00460 1.12643 D65 3.14092 -0.00008 0.00000 -0.00758 -0.00758 3.13334 D66 1.18910 0.00017 0.00000 -0.00504 -0.00504 1.18406 D67 -0.91752 -0.00004 0.00000 -0.00537 -0.00538 -0.92289 D68 -0.31581 0.00002 0.00000 -0.02547 -0.02552 -0.34133 D69 0.37403 -0.00020 0.00000 -0.00905 -0.00908 0.36495 D70 -1.95332 0.00002 0.00000 0.00421 0.00421 -1.94911 D71 0.00275 0.00033 0.00000 0.00492 0.00493 0.00768 D72 2.67512 -0.00002 0.00000 0.01289 0.01288 2.68800 D73 1.21243 -0.00042 0.00000 -0.01975 -0.01975 1.19268 D74 -3.11468 -0.00010 0.00000 -0.01904 -0.01903 -3.13372 D75 -0.44232 -0.00046 0.00000 -0.01107 -0.01108 -0.45340 D76 -0.00548 -0.00030 0.00000 -0.00402 -0.00402 -0.00949 D77 3.11700 0.00004 0.00000 0.01494 0.01494 3.13194 D78 -0.01579 -0.00002 0.00000 0.00847 0.00846 -0.00733 D79 1.86206 -0.00027 0.00000 0.00029 0.00028 1.86235 D80 -1.78191 -0.00045 0.00000 0.00983 0.00984 -1.77208 D81 -1.87691 0.00002 0.00000 0.00443 0.00441 -1.87250 D82 0.00094 -0.00023 0.00000 -0.00376 -0.00376 -0.00282 D83 2.64014 -0.00041 0.00000 0.00579 0.00579 2.64594 D84 1.76478 0.00037 0.00000 -0.00098 -0.00104 1.76374 D85 -2.64055 0.00012 0.00000 -0.00917 -0.00922 -2.64977 D86 -0.00134 -0.00006 0.00000 0.00037 0.00034 -0.00100 D87 0.65897 0.00050 0.00000 0.01292 0.01287 0.67185 D88 2.42113 0.00044 0.00000 0.01176 0.01174 2.43287 D89 -1.28277 -0.00003 0.00000 0.01917 0.01917 -1.26360 D90 1.95366 0.00024 0.00000 -0.00025 -0.00026 1.95340 D91 -1.18806 -0.00007 0.00000 -0.01640 -0.01640 -1.20446 D92 -0.00434 0.00005 0.00000 0.00143 0.00143 -0.00291 D93 3.13712 -0.00026 0.00000 -0.01472 -0.01471 3.12242 D94 -2.67739 0.00031 0.00000 -0.00794 -0.00795 -2.68534 D95 0.46407 0.00000 0.00000 -0.02408 -0.02409 0.43998 D96 -0.68914 -0.00033 0.00000 0.00543 0.00543 -0.68371 D97 1.24074 0.00019 0.00000 0.00561 0.00557 1.24631 D98 -2.46419 -0.00013 0.00000 0.01606 0.01605 -2.44814 D99 0.00606 0.00016 0.00000 0.00167 0.00167 0.00773 D100 -3.13543 0.00040 0.00000 0.01444 0.01444 -3.12099 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.036928 0.001800 NO RMS Displacement 0.007137 0.001200 NO Predicted change in Energy=-2.412777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829329 -0.702034 1.440070 2 6 0 0.832242 0.694896 1.439520 3 6 0 1.305433 1.352110 0.306073 4 6 0 2.412314 0.752689 -0.492414 5 6 0 2.404041 -0.770116 -0.497042 6 6 0 1.297930 -1.362711 0.306910 7 1 0 1.157689 2.439107 0.197265 8 1 0 2.381972 1.138638 -1.546176 9 1 0 2.360286 -1.148812 -1.552965 10 1 0 1.145350 -2.449219 0.200386 11 1 0 0.324146 -1.256567 2.245357 12 1 0 0.328398 1.252249 2.243706 13 1 0 3.374106 -1.145321 -0.065125 14 1 0 3.382745 1.114412 -0.049679 15 6 0 -1.460774 1.149179 -0.271237 16 6 0 -0.262474 0.702117 -1.034018 17 6 0 -0.272148 -0.706536 -1.028210 18 6 0 -1.474507 -1.130363 -0.258294 19 1 0 0.172408 1.340024 -1.807437 20 1 0 0.152763 -1.357856 -1.796132 21 8 0 -2.162036 0.016151 0.186938 22 8 0 -1.969827 -2.205645 0.038897 23 8 0 -1.936513 2.233922 0.023728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396933 0.000000 3 C 2.394187 1.393033 0.000000 4 C 2.890770 2.496464 1.490662 0.000000 5 C 2.497350 2.892591 2.521067 1.522835 0.000000 6 C 1.392886 2.394455 2.714831 2.521049 1.490298 7 H 3.393987 2.165960 1.102374 2.212181 3.512060 8 H 3.836201 3.393074 2.152983 1.122627 2.178190 9 H 3.391415 3.832642 3.289886 2.177884 1.122630 10 H 2.165489 3.393958 3.806166 3.512461 2.211356 11 H 1.100547 2.171576 3.395429 3.986595 3.476111 12 H 2.171632 1.100553 2.172324 3.475431 3.988729 13 H 2.989650 3.480148 3.264102 2.170268 1.126214 14 H 3.469692 2.983082 2.120917 1.126319 2.170125 15 C 3.405897 2.896719 2.833084 3.899606 4.321051 16 C 3.047094 2.704967 2.162560 2.729538 3.092914 17 C 2.702902 3.045223 2.916693 3.102055 2.729133 18 C 2.894057 3.396356 3.769516 4.325283 3.902552 19 H 3.892024 3.375545 2.398086 2.662973 3.339164 20 H 3.370585 3.891648 3.618263 3.355540 2.664831 21 O 3.321806 3.315925 3.717838 4.682807 4.683493 22 O 3.472665 4.269247 4.843173 5.313867 4.634511 23 O 4.275014 3.469736 3.371575 4.623067 5.304324 6 7 8 9 10 6 C 0.000000 7 H 3.805983 0.000000 8 H 3.296335 2.495932 0.000000 9 H 2.152554 4.169257 2.287562 0.000000 10 H 1.102329 4.888342 4.177610 2.498273 0.000000 11 H 2.171888 4.306678 4.934306 4.311000 2.505734 12 H 3.395466 2.506846 4.311993 4.930352 4.306209 13 H 2.120419 4.222497 2.897294 1.800420 2.595766 14 H 3.257261 2.601283 1.800455 2.903011 4.215203 15 C 3.775486 2.956307 4.048738 4.639406 4.467973 16 C 2.914870 2.559307 2.728727 3.251786 3.665602 17 C 2.162928 3.666236 3.273730 2.720419 2.560409 18 C 2.838987 4.458374 4.656118 4.047487 2.968740 19 H 3.611377 2.489496 2.234051 3.323532 4.397310 20 H 2.394623 4.404592 3.356237 2.230691 2.482415 21 O 3.726530 4.109914 4.991160 4.983553 4.125171 22 O 3.385352 5.601799 5.712691 4.732948 3.128855 23 O 4.845367 3.105849 4.723723 5.691338 5.609002 11 12 13 14 15 11 H 0.000000 12 H 2.508820 0.000000 13 H 3.827919 4.511695 0.000000 14 H 4.499307 3.821996 2.259803 0.000000 15 C 3.912390 3.088154 5.355678 4.848709 0.000000 16 C 3.864565 3.375685 4.192433 3.798227 1.489169 17 C 3.372587 3.860432 3.796740 4.199002 2.330133 18 C 3.085344 3.897090 4.852483 5.354945 2.279621 19 H 4.815646 4.055096 4.411741 3.666998 2.250248 20 H 4.046389 4.812877 3.663141 4.426623 3.348736 21 O 3.469582 3.458395 5.662281 5.657453 1.409059 22 O 3.321374 4.701069 5.449104 6.299258 3.407369 23 O 4.714841 3.319910 6.295225 5.436285 1.220655 16 17 18 19 20 16 C 0.000000 17 C 1.408698 0.000000 18 C 2.329969 1.489318 0.000000 19 H 1.092806 2.234554 3.348879 0.000000 20 H 2.235336 1.092918 2.250490 2.697975 0.000000 21 O 2.360005 2.360200 1.409051 3.343622 3.343465 22 O 3.538542 2.503630 1.220613 4.535404 2.931121 23 O 2.503530 3.538783 3.407551 2.932536 4.536280 21 22 23 21 O 0.000000 22 O 2.235003 0.000000 23 O 2.235175 4.439718 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849774 -0.704758 1.433194 2 6 0 0.846273 0.692164 1.437422 3 6 0 1.303687 1.355400 0.301010 4 6 0 2.404269 0.763817 -0.511899 5 6 0 2.402930 -0.758986 -0.521677 6 6 0 1.308646 -1.359414 0.292583 7 1 0 1.149746 2.442065 0.197609 8 1 0 2.360326 1.153193 -1.563919 9 1 0 2.349057 -1.134296 -1.578341 10 1 0 1.159865 -2.446248 0.184035 11 1 0 0.356215 -1.264350 2.242181 12 1 0 0.348940 1.244450 2.249122 13 1 0 3.379495 -1.131163 -0.101961 14 1 0 3.377942 1.128521 -0.078831 15 6 0 -1.467869 1.141637 -0.245939 16 6 0 -0.276172 0.702712 -1.023645 17 6 0 -0.279319 -0.705983 -1.022580 18 6 0 -1.471000 -1.137975 -0.240693 19 1 0 0.147067 1.345243 -1.799691 20 1 0 0.139925 -1.352722 -1.797456 21 8 0 -2.158737 0.003830 0.216167 22 8 0 -1.958014 -2.216538 0.058330 23 8 0 -1.945235 2.223162 0.058076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582952 0.8566070 0.6498716 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5150794649 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001951 -0.000153 0.000815 Ang= 0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514942792475E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 0.9989 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 0.000243733 -0.000406978 0.000177952 2 6 0.000294655 0.000450302 0.000059215 3 6 -0.000079376 -0.000076001 -0.000100619 4 6 0.000036124 0.000198989 -0.000033983 5 6 0.000194549 -0.000059155 -0.000101271 6 6 -0.000317016 -0.000038294 0.000005758 7 1 0.000111662 -0.000013010 0.000063128 8 1 -0.000141303 -0.000008308 0.000137617 9 1 -0.000109137 -0.000047832 0.000110884 10 1 0.000093988 -0.000048877 0.000050499 11 1 -0.000124524 -0.000016988 0.000013997 12 1 -0.000114488 0.000019725 -0.000017180 13 1 -0.000033024 0.000071768 0.000038152 14 1 -0.000124499 -0.000036714 0.000037035 15 6 0.000542414 -0.000034082 0.000957297 16 6 -0.000285453 -0.000358103 -0.000504145 17 6 0.000137668 0.000321863 0.000044556 18 6 -0.000269141 0.000074394 -0.000462986 19 1 0.000037314 0.000049773 -0.000096963 20 1 -0.000101196 0.000026187 -0.000106371 21 8 -0.000028056 0.000005619 -0.000059333 22 8 0.000185375 0.000159845 0.000154824 23 8 -0.000150268 -0.000234124 -0.000368064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000957297 RMS 0.000220288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341441 RMS 0.000075103 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06286 0.00026 0.01115 0.01319 0.01466 Eigenvalues --- 0.01777 0.02124 0.02293 0.02348 0.02601 Eigenvalues --- 0.02770 0.02987 0.03093 0.03436 0.03524 Eigenvalues --- 0.03644 0.03827 0.03997 0.04896 0.04946 Eigenvalues --- 0.05128 0.05293 0.05844 0.06657 0.06756 Eigenvalues --- 0.07018 0.07121 0.07554 0.08297 0.09021 Eigenvalues --- 0.09867 0.10908 0.11331 0.14217 0.15627 Eigenvalues --- 0.15673 0.17066 0.19795 0.24999 0.25014 Eigenvalues --- 0.25767 0.26301 0.29326 0.29404 0.30336 Eigenvalues --- 0.30880 0.30919 0.31331 0.32608 0.33223 Eigenvalues --- 0.33375 0.33406 0.33454 0.33578 0.33634 Eigenvalues --- 0.36105 0.42757 0.42861 0.44279 0.44999 Eigenvalues --- 0.53386 0.95550 0.96443 Eigenvectors required to have negative eigenvalues: R8 R16 D83 D5 D85 1 -0.53556 -0.53164 -0.14284 0.13208 0.13123 D80 D94 D47 D95 D17 1 -0.12287 0.12200 -0.12166 0.11926 0.11916 RFO step: Lambda0=2.614657540D-07 Lambda=-3.74046245D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02216451 RMS(Int)= 0.00040303 Iteration 2 RMS(Cart)= 0.00043569 RMS(Int)= 0.00013245 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00013245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63982 0.00034 0.00000 0.00326 0.00340 2.64322 R2 2.63217 0.00003 0.00000 0.00114 0.00121 2.63339 R3 2.07973 0.00008 0.00000 0.00049 0.00049 2.08022 R4 2.63245 -0.00004 0.00000 0.00000 0.00007 2.63252 R5 2.07974 0.00005 0.00000 0.00048 0.00048 2.08023 R6 2.81694 -0.00014 0.00000 -0.00043 -0.00052 2.81642 R7 2.08319 -0.00003 0.00000 0.00005 0.00005 2.08324 R8 4.08665 0.00014 0.00000 0.00201 0.00196 4.08861 R9 2.87774 0.00007 0.00000 0.00158 0.00155 2.87929 R10 2.12146 -0.00009 0.00000 0.00088 0.00093 2.12239 R11 2.12844 -0.00010 0.00000 -0.00054 -0.00054 2.12790 R12 2.81626 0.00008 0.00000 0.00143 0.00142 2.81768 R13 2.12146 -0.00005 0.00000 -0.00019 -0.00012 2.12134 R14 2.12824 -0.00004 0.00000 0.00012 0.00012 2.12836 R15 2.08310 0.00003 0.00000 0.00038 0.00038 2.08348 R16 4.08734 0.00015 0.00000 -0.00459 -0.00473 4.08261 R17 4.22174 -0.00009 0.00000 -0.04135 -0.04131 4.18044 R18 4.21540 -0.00002 0.00000 0.00773 0.00783 4.22322 R19 2.81412 -0.00004 0.00000 0.00004 0.00004 2.81416 R20 2.66273 -0.00015 0.00000 -0.00084 -0.00082 2.66192 R21 2.30670 -0.00024 0.00000 -0.00084 -0.00084 2.30587 R22 2.66205 -0.00028 0.00000 -0.00080 -0.00094 2.66112 R23 2.06510 0.00006 0.00000 0.00039 0.00033 2.06543 R24 2.81440 -0.00011 0.00000 -0.00090 -0.00091 2.81349 R25 2.06532 -0.00001 0.00000 0.00026 0.00025 2.06557 R26 2.66272 -0.00014 0.00000 -0.00081 -0.00079 2.66193 R27 2.30662 -0.00018 0.00000 -0.00067 -0.00067 2.30595 A1 2.06383 -0.00009 0.00000 -0.00160 -0.00170 2.06213 A2 2.10031 0.00003 0.00000 0.00059 0.00064 2.10095 A3 2.10680 0.00005 0.00000 0.00084 0.00089 2.10769 A4 2.06328 0.00001 0.00000 0.00074 0.00064 2.06391 A5 2.10039 -0.00001 0.00000 0.00015 0.00020 2.10060 A6 2.10729 -0.00001 0.00000 -0.00113 -0.00108 2.10621 A7 2.09250 0.00002 0.00000 0.00508 0.00507 2.09756 A8 2.09438 -0.00005 0.00000 -0.00107 -0.00103 2.09335 A9 1.68718 0.00006 0.00000 -0.00415 -0.00401 1.68317 A10 2.02991 0.00000 0.00000 -0.00207 -0.00208 2.02783 A11 1.65646 -0.00005 0.00000 -0.00371 -0.00403 1.65244 A12 1.70928 0.00005 0.00000 0.00298 0.00309 1.71237 A13 1.98199 0.00002 0.00000 0.00075 0.00046 1.98245 A14 1.92249 0.00001 0.00000 -0.00112 -0.00126 1.92123 A15 1.87556 -0.00005 0.00000 0.00055 0.00070 1.87627 A16 1.91855 -0.00003 0.00000 -0.00052 -0.00025 1.91830 A17 1.90395 0.00002 0.00000 0.00049 0.00054 1.90449 A18 1.85651 0.00003 0.00000 -0.00015 -0.00019 1.85633 A19 1.98233 0.00002 0.00000 -0.00062 -0.00091 1.98142 A20 1.91813 -0.00001 0.00000 0.00128 0.00145 1.91958 A21 1.90425 0.00000 0.00000 -0.00046 -0.00042 1.90383 A22 1.92233 -0.00002 0.00000 -0.00143 -0.00149 1.92084 A23 1.87542 -0.00002 0.00000 -0.00054 -0.00040 1.87503 A24 1.85658 0.00003 0.00000 0.00190 0.00192 1.85850 A25 2.09435 -0.00003 0.00000 -0.00441 -0.00446 2.08989 A26 2.09389 -0.00001 0.00000 0.00014 0.00016 2.09406 A27 1.68511 0.00009 0.00000 0.00560 0.00573 1.69084 A28 2.02921 0.00001 0.00000 0.00193 0.00199 2.03120 A29 1.65605 -0.00009 0.00000 0.00223 0.00193 1.65797 A30 1.71014 0.00006 0.00000 -0.00195 -0.00187 1.70827 A31 1.73908 0.00007 0.00000 0.01492 0.01452 1.75360 A32 1.74438 0.00008 0.00000 -0.01287 -0.01334 1.73104 A33 1.90247 0.00007 0.00000 0.00065 0.00057 1.90305 A34 2.35205 0.00001 0.00000 0.00024 0.00018 2.35223 A35 2.02866 -0.00009 0.00000 -0.00089 -0.00096 2.02770 A36 1.74748 -0.00011 0.00000 0.01529 0.01546 1.76294 A37 1.87862 0.00005 0.00000 -0.00378 -0.00401 1.87461 A38 1.54539 0.00001 0.00000 -0.01444 -0.01445 1.53094 A39 1.86770 -0.00004 0.00000 -0.00057 -0.00055 1.86715 A40 2.10307 0.00005 0.00000 0.00144 0.00159 2.10466 A41 2.20107 0.00001 0.00000 0.00184 0.00170 2.20277 A42 1.87646 0.00003 0.00000 0.00483 0.00463 1.88108 A43 1.75239 -0.00005 0.00000 -0.00476 -0.00456 1.74783 A44 1.54150 0.00005 0.00000 0.00550 0.00544 1.54693 A45 1.86737 0.00000 0.00000 0.00006 0.00005 1.86742 A46 2.20230 0.00001 0.00000 -0.00336 -0.00336 2.19894 A47 2.10309 -0.00003 0.00000 0.00013 0.00018 2.10328 A48 1.90257 0.00008 0.00000 0.00062 0.00057 1.90313 A49 2.35205 -0.00002 0.00000 -0.00014 -0.00016 2.35189 A50 2.02847 -0.00006 0.00000 -0.00028 -0.00030 2.02816 A51 1.83196 -0.00007 0.00000 -0.00632 -0.00700 1.82496 A52 1.82586 -0.00007 0.00000 0.01882 0.01825 1.84411 A53 1.88462 -0.00012 0.00000 -0.00073 -0.00072 1.88390 D1 -0.00146 0.00000 0.00000 0.00849 0.00847 0.00701 D2 2.97406 -0.00008 0.00000 0.00677 0.00675 2.98080 D3 -2.97676 0.00007 0.00000 0.00953 0.00953 -2.96723 D4 -0.00125 -0.00001 0.00000 0.00781 0.00781 0.00657 D5 0.58505 0.00003 0.00000 0.00564 0.00551 0.59056 D6 -2.95216 -0.00004 0.00000 -0.00063 -0.00062 -2.95277 D7 -1.15175 0.00008 0.00000 0.00057 0.00077 -1.15099 D8 -2.72348 -0.00004 0.00000 0.00457 0.00442 -2.71906 D9 0.02250 -0.00011 0.00000 -0.00170 -0.00171 0.02079 D10 1.82291 0.00001 0.00000 -0.00050 -0.00033 1.82258 D11 -0.58718 -0.00006 0.00000 0.00482 0.00494 -0.58224 D12 2.95176 0.00001 0.00000 -0.00026 -0.00023 2.95153 D13 1.15096 -0.00008 0.00000 -0.00095 -0.00114 1.14983 D14 2.72117 0.00002 0.00000 0.00641 0.00654 2.72772 D15 -0.02307 0.00008 0.00000 0.00133 0.00137 -0.02170 D16 -1.82387 0.00000 0.00000 0.00065 0.00046 -1.82341 D17 0.56700 0.00005 0.00000 -0.03353 -0.03358 0.53342 D18 2.72739 0.00004 0.00000 -0.03453 -0.03455 2.69284 D19 -1.54033 0.00005 0.00000 -0.03499 -0.03504 -1.57537 D20 -2.95774 -0.00002 0.00000 -0.02849 -0.02844 -2.98618 D21 -0.79735 -0.00004 0.00000 -0.02948 -0.02941 -0.82676 D22 1.21811 -0.00002 0.00000 -0.02995 -0.02990 1.18821 D23 -1.18864 0.00001 0.00000 -0.02743 -0.02742 -1.21607 D24 0.97175 0.00000 0.00000 -0.02843 -0.02839 0.94336 D25 2.98721 0.00001 0.00000 -0.02890 -0.02888 2.95833 D26 0.94984 -0.00009 0.00000 -0.02438 -0.02427 0.92557 D27 -0.99847 -0.00002 0.00000 -0.02887 -0.02877 -1.02723 D28 3.05716 -0.00005 0.00000 -0.02452 -0.02438 3.03278 D29 3.06006 -0.00007 0.00000 -0.02060 -0.02052 3.03954 D30 1.11175 0.00000 0.00000 -0.02508 -0.02501 1.08674 D31 -1.11581 -0.00003 0.00000 -0.02074 -0.02063 -1.13644 D32 -1.17315 -0.00007 0.00000 -0.02296 -0.02294 -1.19609 D33 -3.12146 0.00000 0.00000 -0.02745 -0.02743 3.13429 D34 0.93417 -0.00002 0.00000 -0.02310 -0.02305 0.91112 D35 -0.00850 0.00001 0.00000 0.04529 0.04526 0.03676 D36 2.15376 -0.00001 0.00000 0.04395 0.04375 2.19751 D37 -2.10004 0.00002 0.00000 0.04669 0.04665 -2.05339 D38 -2.17103 0.00001 0.00000 0.04661 0.04678 -2.12425 D39 -0.00877 -0.00002 0.00000 0.04527 0.04527 0.03650 D40 2.02062 0.00002 0.00000 0.04802 0.04816 2.06878 D41 2.08278 -0.00002 0.00000 0.04681 0.04683 2.12961 D42 -2.03814 -0.00005 0.00000 0.04547 0.04532 -1.99282 D43 -0.00875 -0.00001 0.00000 0.04822 0.04822 0.03946 D44 -0.59647 -0.00004 0.00000 0.03431 0.03444 -0.56204 D45 1.60029 -0.00002 0.00000 0.03410 0.03395 1.63424 D46 -2.62391 0.00000 0.00000 0.03432 0.03436 -2.58956 D47 -0.55416 -0.00007 0.00000 -0.03456 -0.03447 -0.58863 D48 2.96889 0.00000 0.00000 -0.02819 -0.02822 2.94067 D49 1.19916 -0.00002 0.00000 -0.02752 -0.02748 1.17169 D50 -2.71414 -0.00005 0.00000 -0.03470 -0.03456 -2.74870 D51 0.80892 0.00002 0.00000 -0.02833 -0.02831 0.78061 D52 -0.96081 0.00000 0.00000 -0.02765 -0.02757 -0.98838 D53 1.55366 -0.00007 0.00000 -0.03590 -0.03584 1.51783 D54 -1.20647 0.00000 0.00000 -0.02953 -0.02959 -1.23605 D55 -2.97619 -0.00002 0.00000 -0.02886 -0.02885 -3.00504 D56 -1.61468 0.00006 0.00000 0.03566 0.03578 -1.57889 D57 0.58212 0.00005 0.00000 0.03476 0.03459 0.61672 D58 2.60935 0.00004 0.00000 0.03445 0.03443 2.64378 D59 1.01116 -0.00002 0.00000 -0.02875 -0.02881 0.98235 D60 -0.93812 -0.00001 0.00000 -0.02842 -0.02846 -0.96659 D61 -3.04508 0.00001 0.00000 -0.02928 -0.02936 -3.07444 D62 -1.10051 0.00000 0.00000 -0.02561 -0.02560 -1.12612 D63 -3.04979 0.00001 0.00000 -0.02528 -0.02526 -3.07505 D64 1.12643 0.00004 0.00000 -0.02614 -0.02615 1.10028 D65 3.13334 0.00000 0.00000 -0.02772 -0.02771 3.10564 D66 1.18406 0.00001 0.00000 -0.02739 -0.02736 1.15670 D67 -0.92289 0.00003 0.00000 -0.02824 -0.02826 -0.95115 D68 -0.34133 -0.00002 0.00000 -0.05775 -0.05794 -0.39927 D69 0.36495 -0.00002 0.00000 -0.05682 -0.05679 0.30816 D70 -1.94911 -0.00011 0.00000 -0.01378 -0.01368 -1.96279 D71 0.00768 -0.00012 0.00000 -0.01193 -0.01197 -0.00429 D72 2.68800 -0.00007 0.00000 -0.00627 -0.00629 2.68171 D73 1.19268 0.00016 0.00000 0.00978 0.00989 1.20257 D74 -3.13372 0.00016 0.00000 0.01163 0.01160 -3.12212 D75 -0.45340 0.00021 0.00000 0.01730 0.01727 -0.43612 D76 -0.00949 0.00006 0.00000 0.00371 0.00375 -0.00574 D77 3.13194 -0.00015 0.00000 -0.01495 -0.01489 3.11706 D78 -0.00733 0.00004 0.00000 0.03355 0.03354 0.02621 D79 1.86235 0.00000 0.00000 0.03022 0.03034 1.89268 D80 -1.77208 -0.00006 0.00000 0.02393 0.02418 -1.74789 D81 -1.87250 0.00016 0.00000 0.01811 0.01799 -1.85451 D82 -0.00282 0.00012 0.00000 0.01478 0.01479 0.01196 D83 2.64594 0.00006 0.00000 0.00849 0.00863 2.65457 D84 1.76374 0.00010 0.00000 0.01223 0.01199 1.77573 D85 -2.64977 0.00005 0.00000 0.00890 0.00879 -2.64098 D86 -0.00100 0.00000 0.00000 0.00261 0.00264 0.00163 D87 0.67185 -0.00001 0.00000 0.03026 0.03010 0.70194 D88 2.43287 -0.00013 0.00000 0.03958 0.03963 2.47250 D89 -1.26360 -0.00009 0.00000 0.04570 0.04584 -1.21776 D90 1.95340 -0.00007 0.00000 -0.00967 -0.00981 1.94359 D91 -1.20446 0.00009 0.00000 0.00708 0.00699 -1.19747 D92 -0.00291 -0.00008 0.00000 -0.01306 -0.01304 -0.01595 D93 3.12242 0.00008 0.00000 0.00370 0.00376 3.12618 D94 -2.68534 -0.00004 0.00000 -0.00601 -0.00609 -2.69143 D95 0.43998 0.00011 0.00000 0.01074 0.01071 0.45070 D96 -0.68371 -0.00001 0.00000 0.02794 0.02827 -0.65544 D97 1.24631 0.00007 0.00000 0.03746 0.03746 1.28377 D98 -2.44814 0.00002 0.00000 0.03020 0.03033 -2.41781 D99 0.00773 0.00001 0.00000 0.00553 0.00549 0.01322 D100 -3.12099 -0.00012 0.00000 -0.00773 -0.00781 -3.12880 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.096340 0.001800 NO RMS Displacement 0.022164 0.001200 NO Predicted change in Energy=-1.849717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824056 -0.693455 1.444528 2 6 0 0.845160 0.705115 1.440895 3 6 0 1.319253 1.354527 0.303293 4 6 0 2.408352 0.742734 -0.509617 5 6 0 2.407299 -0.780672 -0.482250 6 6 0 1.286837 -1.360928 0.312170 7 1 0 1.183959 2.443185 0.194623 8 1 0 2.348280 1.106255 -1.570580 9 1 0 2.385229 -1.183184 -1.529937 10 1 0 1.121621 -2.445839 0.206142 11 1 0 0.309390 -1.240302 2.249421 12 1 0 0.352468 1.271014 2.246372 13 1 0 3.369687 -1.141312 -0.021544 14 1 0 3.387981 1.118282 -0.100661 15 6 0 -1.469822 1.139417 -0.248278 16 6 0 -0.268767 0.715922 -1.020162 17 6 0 -0.264565 -0.692203 -1.034455 18 6 0 -1.471730 -1.138603 -0.286053 19 1 0 0.162134 1.370637 -1.781918 20 1 0 0.172676 -1.325376 -1.810775 21 8 0 -2.167218 -0.006449 0.181670 22 8 0 -1.957959 -2.222671 -0.007843 23 8 0 -1.961447 2.214219 0.055078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398734 0.000000 3 C 2.396219 1.393068 0.000000 4 C 2.896777 2.499896 1.490385 0.000000 5 C 2.495343 2.889001 2.521903 1.523653 0.000000 6 C 1.393529 2.395336 2.715663 2.521612 1.491052 7 H 3.395630 2.165379 1.102402 2.210571 3.513968 8 H 3.827936 3.389582 2.152194 1.123120 2.179091 9 H 3.394781 3.842308 3.307116 2.179621 1.122564 10 H 2.166332 3.395520 3.806741 3.512120 2.213511 11 H 1.100806 2.173801 3.397112 3.993790 3.474839 12 H 2.173588 1.100809 2.171912 3.478679 3.984611 13 H 2.971562 3.452718 3.246384 2.170717 1.126278 14 H 3.499101 3.002172 2.120996 1.126035 2.171031 15 C 3.389232 2.898459 2.851218 3.907158 4.332845 16 C 3.042253 2.701435 2.163599 2.725498 3.112952 17 C 2.707482 3.051450 2.913272 3.078796 2.729764 18 C 2.909244 3.427772 3.788484 4.317921 3.900445 19 H 3.886975 3.360948 2.384804 2.656785 3.370168 20 H 3.379441 3.892106 3.600806 3.311848 2.656166 21 O 3.318811 3.341615 3.744666 4.687749 4.686834 22 O 3.491058 4.304445 4.861406 5.301893 4.621676 23 O 4.259597 3.474899 3.400541 4.645351 5.323912 6 7 8 9 10 6 C 0.000000 7 H 3.807319 0.000000 8 H 3.280000 2.501793 0.000000 9 H 2.152073 4.191385 2.290098 0.000000 10 H 1.102528 4.889435 4.156778 2.490978 0.000000 11 H 2.173222 4.307568 4.925019 4.312298 2.507593 12 H 3.397249 2.505002 4.310399 4.941226 4.309191 13 H 2.120816 4.203898 2.914506 1.801710 2.609106 14 H 3.275930 2.588488 1.800496 2.888786 4.234793 15 C 3.763642 2.989736 4.040728 4.679588 4.447037 16 C 2.916902 2.563114 2.702639 3.303055 3.665205 17 C 2.160426 3.665994 3.216961 2.740068 2.556528 18 C 2.831429 4.484745 4.613228 4.052823 2.945606 19 H 3.620996 2.470061 2.212192 3.395239 4.408910 20 H 2.397815 4.387068 3.271662 2.234833 2.494773 21 O 3.712430 4.151055 4.969729 5.003906 4.094836 22 O 3.372493 5.628752 5.662825 4.718112 3.095061 23 O 4.837264 3.156815 4.737520 5.740054 5.589657 11 12 13 14 15 11 H 0.000000 12 H 2.511687 0.000000 13 H 3.812151 4.479550 0.000000 14 H 4.534702 3.840081 2.261053 0.000000 15 C 3.881644 3.092142 5.354809 4.860090 0.000000 16 C 3.853731 3.371099 4.205343 3.791989 1.489189 17 C 3.378414 3.872826 3.799405 4.182214 2.329281 18 C 3.100219 3.942985 4.848638 5.361407 2.278334 19 H 4.805245 4.034015 4.438153 3.646422 2.251398 20 H 4.063387 4.820167 3.668257 4.385674 3.348791 21 O 3.454211 3.499104 5.655663 5.674941 1.408626 22 O 3.346813 4.756616 5.436298 6.304732 3.405837 23 O 4.680337 3.323494 6.299719 5.462757 1.220213 16 17 18 19 20 16 C 0.000000 17 C 1.408203 0.000000 18 C 2.329226 1.488834 0.000000 19 H 1.092979 2.235192 3.347150 0.000000 20 H 2.233123 1.093051 2.250274 2.696188 0.000000 21 O 2.360155 2.359938 1.408630 3.343341 3.344325 22 O 3.537440 2.502768 1.220255 4.533652 2.931776 23 O 2.503238 3.537482 3.405526 2.931857 4.534823 21 22 23 21 O 0.000000 22 O 2.234132 0.000000 23 O 2.233771 4.437338 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846302 -0.671531 1.448308 2 6 0 0.865873 0.726889 1.426031 3 6 0 1.324000 1.361713 0.273748 4 6 0 2.402761 0.740253 -0.545587 5 6 0 2.403689 -0.782663 -0.498210 6 6 0 1.294583 -1.353418 0.318708 7 1 0 1.186110 2.448729 0.152618 8 1 0 2.328101 1.089746 -1.610331 9 1 0 2.368017 -1.198928 -1.540133 10 1 0 1.129111 -2.439774 0.229157 11 1 0 0.343042 -1.208207 2.267137 12 1 0 0.383415 1.302889 2.230541 13 1 0 3.372543 -1.136367 -0.045752 14 1 0 3.387381 1.122008 -0.154766 15 6 0 -1.471982 1.136910 -0.237513 16 6 0 -0.280925 0.704368 -1.019802 17 6 0 -0.275423 -0.703818 -1.015662 18 6 0 -1.471983 -1.141411 -0.245348 19 1 0 0.139042 1.349397 -1.795796 20 1 0 0.152053 -1.346752 -1.789394 21 8 0 -2.162343 -0.003823 0.216752 22 8 0 -1.953293 -2.222159 0.053564 23 8 0 -1.960639 2.215170 0.058270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586781 0.8543070 0.6486692 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.3701291050 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005228 -0.000654 0.000261 Ang= 0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.514485618896E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 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 0.000343531 0.001142782 -0.000456546 2 6 0.000238194 -0.001233285 -0.000247496 3 6 -0.000403667 -0.000374399 0.000684394 4 6 0.000177822 -0.000446350 -0.000100366 5 6 -0.000432607 0.000192751 0.000014814 6 6 -0.000020486 0.000453226 0.000648900 7 1 0.000061150 0.000009545 0.000074810 8 1 0.000033089 -0.000089242 0.000345821 9 1 0.000050870 0.000195414 0.000121970 10 1 0.000186515 0.000142889 0.000026790 11 1 0.000080137 0.000214335 -0.000165009 12 1 -0.000011503 -0.000198494 -0.000131565 13 1 -0.000135554 0.000023164 -0.000075293 14 1 0.000003781 -0.000146893 0.000078069 15 6 -0.000358594 -0.000034699 -0.001269005 16 6 0.000736537 0.000153009 0.000200252 17 6 -0.000383587 0.000024332 -0.001204267 18 6 0.000963174 -0.000000289 0.001261972 19 1 -0.000527793 0.000027938 -0.000304572 20 1 -0.000022590 -0.000095492 0.000009051 21 8 -0.000135988 -0.000007934 0.000111784 22 8 -0.000469957 -0.000711655 -0.000179019 23 8 0.000027526 0.000759349 0.000554509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001269005 RMS 0.000451970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001426625 RMS 0.000209988 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06272 0.00079 0.01083 0.01318 0.01502 Eigenvalues --- 0.01828 0.02125 0.02254 0.02353 0.02588 Eigenvalues --- 0.02773 0.02950 0.03081 0.03415 0.03568 Eigenvalues --- 0.03639 0.03841 0.04024 0.04909 0.04967 Eigenvalues --- 0.05131 0.05294 0.05822 0.06654 0.06739 Eigenvalues --- 0.07024 0.07133 0.07547 0.08254 0.08997 Eigenvalues --- 0.09782 0.10896 0.11345 0.14224 0.15615 Eigenvalues --- 0.15668 0.17053 0.19783 0.24997 0.25012 Eigenvalues --- 0.25755 0.26291 0.29277 0.29429 0.30332 Eigenvalues --- 0.30881 0.30919 0.31329 0.32609 0.33206 Eigenvalues --- 0.33369 0.33405 0.33452 0.33578 0.33635 Eigenvalues --- 0.36095 0.42834 0.42893 0.44276 0.45007 Eigenvalues --- 0.53420 0.95550 0.96475 Eigenvectors required to have negative eigenvalues: R8 R16 D83 D85 D5 1 -0.53430 -0.52962 -0.14110 0.13200 0.13159 D80 D95 D17 D94 D47 1 -0.12432 0.12308 0.12206 0.12073 -0.12064 RFO step: Lambda0=1.466345144D-06 Lambda=-1.02891291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01740634 RMS(Int)= 0.00024885 Iteration 2 RMS(Cart)= 0.00026809 RMS(Int)= 0.00008212 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00008212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64322 -0.00143 0.00000 -0.00290 -0.00281 2.64042 R2 2.63339 -0.00059 0.00000 -0.00088 -0.00083 2.63255 R3 2.08022 -0.00026 0.00000 -0.00038 -0.00038 2.07984 R4 2.63252 -0.00048 0.00000 -0.00006 -0.00002 2.63250 R5 2.08023 -0.00019 0.00000 -0.00038 -0.00038 2.07984 R6 2.81642 -0.00013 0.00000 0.00014 0.00007 2.81649 R7 2.08324 -0.00001 0.00000 -0.00008 -0.00008 2.08315 R8 4.08861 0.00010 0.00000 -0.00138 -0.00141 4.08720 R9 2.87929 -0.00074 0.00000 -0.00128 -0.00130 2.87799 R10 2.12239 -0.00017 0.00000 -0.00105 -0.00103 2.12136 R11 2.12790 -0.00002 0.00000 0.00018 0.00018 2.12808 R12 2.81768 -0.00050 0.00000 -0.00115 -0.00114 2.81654 R13 2.12134 -0.00011 0.00000 -0.00010 -0.00006 2.12128 R14 2.12836 -0.00015 0.00000 -0.00029 -0.00029 2.12807 R15 2.08348 -0.00017 0.00000 -0.00032 -0.00032 2.08315 R16 4.08261 0.00007 0.00000 0.00329 0.00321 4.08583 R17 4.18044 0.00023 0.00000 0.03458 0.03460 4.21504 R18 4.22322 0.00001 0.00000 -0.00485 -0.00479 4.21844 R19 2.81416 0.00007 0.00000 -0.00002 -0.00002 2.81414 R20 2.66192 0.00039 0.00000 0.00056 0.00057 2.66248 R21 2.30587 0.00080 0.00000 0.00065 0.00065 2.30651 R22 2.66112 0.00016 0.00000 0.00071 0.00063 2.66175 R23 2.06543 -0.00004 0.00000 -0.00014 -0.00017 2.06526 R24 2.81349 0.00031 0.00000 0.00073 0.00073 2.81422 R25 2.06557 -0.00002 0.00000 -0.00017 -0.00018 2.06539 R26 2.66193 0.00038 0.00000 0.00052 0.00052 2.66245 R27 2.30595 0.00078 0.00000 0.00056 0.00056 2.30651 A1 2.06213 0.00025 0.00000 0.00119 0.00113 2.06326 A2 2.10095 -0.00021 0.00000 -0.00058 -0.00055 2.10040 A3 2.10769 -0.00003 0.00000 -0.00061 -0.00058 2.10711 A4 2.06391 0.00007 0.00000 -0.00054 -0.00060 2.06331 A5 2.10060 -0.00014 0.00000 -0.00023 -0.00020 2.10040 A6 2.10621 0.00007 0.00000 0.00083 0.00087 2.10708 A7 2.09756 -0.00016 0.00000 -0.00407 -0.00408 2.09348 A8 2.09335 0.00012 0.00000 0.00066 0.00068 2.09403 A9 1.68317 0.00015 0.00000 0.00396 0.00405 1.68722 A10 2.02783 0.00002 0.00000 0.00154 0.00154 2.02937 A11 1.65244 -0.00001 0.00000 0.00322 0.00303 1.65546 A12 1.71237 -0.00009 0.00000 -0.00241 -0.00234 1.71003 A13 1.98245 -0.00001 0.00000 -0.00026 -0.00043 1.98202 A14 1.92123 -0.00003 0.00000 0.00057 0.00047 1.92170 A15 1.87627 0.00005 0.00000 -0.00065 -0.00056 1.87571 A16 1.91830 0.00006 0.00000 0.00024 0.00042 1.91871 A17 1.90449 -0.00012 0.00000 -0.00056 -0.00053 1.90396 A18 1.85633 0.00006 0.00000 0.00069 0.00067 1.85700 A19 1.98142 -0.00006 0.00000 0.00084 0.00066 1.98209 A20 1.91958 0.00004 0.00000 -0.00115 -0.00105 1.91853 A21 1.90383 -0.00007 0.00000 0.00009 0.00011 1.90394 A22 1.92084 0.00012 0.00000 0.00107 0.00103 1.92188 A23 1.87503 -0.00001 0.00000 0.00021 0.00030 1.87532 A24 1.85850 -0.00002 0.00000 -0.00116 -0.00115 1.85735 A25 2.08989 -0.00005 0.00000 0.00324 0.00321 2.09310 A26 2.09406 0.00009 0.00000 -0.00012 -0.00011 2.09395 A27 1.69084 0.00008 0.00000 -0.00335 -0.00327 1.68757 A28 2.03120 -0.00006 0.00000 -0.00180 -0.00177 2.02944 A29 1.65797 0.00003 0.00000 -0.00148 -0.00167 1.65631 A30 1.70827 -0.00007 0.00000 0.00155 0.00160 1.70986 A31 1.75360 0.00022 0.00000 -0.00979 -0.01005 1.74355 A32 1.73104 0.00006 0.00000 0.01145 0.01116 1.74220 A33 1.90305 -0.00013 0.00000 -0.00020 -0.00024 1.90281 A34 2.35223 -0.00007 0.00000 -0.00023 -0.00025 2.35198 A35 2.02770 0.00020 0.00000 0.00067 0.00065 2.02835 A36 1.76294 -0.00006 0.00000 -0.01385 -0.01375 1.74920 A37 1.87461 -0.00023 0.00000 0.00321 0.00308 1.87769 A38 1.53094 0.00027 0.00000 0.01341 0.01340 1.54434 A39 1.86715 0.00013 0.00000 0.00031 0.00032 1.86747 A40 2.10466 -0.00020 0.00000 -0.00168 -0.00157 2.10309 A41 2.20277 0.00005 0.00000 -0.00112 -0.00123 2.20153 A42 1.88108 -0.00013 0.00000 -0.00352 -0.00364 1.87745 A43 1.74783 -0.00023 0.00000 0.00192 0.00204 1.74987 A44 1.54693 0.00009 0.00000 -0.00272 -0.00276 1.54418 A45 1.86742 0.00007 0.00000 -0.00005 -0.00006 1.86736 A46 2.19894 0.00005 0.00000 0.00302 0.00302 2.20196 A47 2.10328 0.00000 0.00000 -0.00066 -0.00063 2.10265 A48 1.90313 -0.00019 0.00000 -0.00026 -0.00028 1.90285 A49 2.35189 0.00002 0.00000 0.00003 0.00002 2.35191 A50 2.02816 0.00016 0.00000 0.00023 0.00023 2.02839 A51 1.82496 -0.00031 0.00000 0.00348 0.00305 1.82800 A52 1.84411 -0.00015 0.00000 -0.01559 -0.01592 1.82819 A53 1.88390 0.00012 0.00000 0.00035 0.00034 1.88425 D1 0.00701 -0.00002 0.00000 -0.00677 -0.00678 0.00023 D2 2.98080 0.00003 0.00000 -0.00623 -0.00624 2.97456 D3 -2.96723 -0.00004 0.00000 -0.00674 -0.00673 -2.97396 D4 0.00657 0.00001 0.00000 -0.00620 -0.00620 0.00037 D5 0.59056 0.00001 0.00000 -0.00319 -0.00326 0.58730 D6 -2.95277 -0.00005 0.00000 0.00012 0.00013 -2.95264 D7 -1.15099 -0.00006 0.00000 -0.00015 -0.00004 -1.15102 D8 -2.71906 0.00002 0.00000 -0.00321 -0.00330 -2.72236 D9 0.02079 -0.00004 0.00000 0.00010 0.00009 0.02088 D10 1.82258 -0.00005 0.00000 -0.00018 -0.00008 1.82250 D11 -0.58224 0.00006 0.00000 -0.00479 -0.00471 -0.58695 D12 2.95153 0.00013 0.00000 0.00032 0.00034 2.95187 D13 1.14983 0.00011 0.00000 0.00055 0.00043 1.15026 D14 2.72772 0.00003 0.00000 -0.00522 -0.00514 2.72258 D15 -0.02170 0.00009 0.00000 -0.00011 -0.00009 -0.02179 D16 -1.82341 0.00007 0.00000 0.00012 0.00000 -1.82341 D17 0.53342 -0.00004 0.00000 0.02712 0.02709 0.56051 D18 2.69284 0.00001 0.00000 0.02769 0.02768 2.72052 D19 -1.57537 0.00009 0.00000 0.02844 0.02841 -1.54696 D20 -2.98618 -0.00008 0.00000 0.02207 0.02209 -2.96409 D21 -0.82676 -0.00003 0.00000 0.02263 0.02268 -0.80408 D22 1.18821 0.00005 0.00000 0.02339 0.02342 1.21162 D23 -1.21607 -0.00018 0.00000 0.02129 0.02130 -1.19477 D24 0.94336 -0.00013 0.00000 0.02186 0.02189 0.96525 D25 2.95833 -0.00005 0.00000 0.02262 0.02262 2.98095 D26 0.92557 0.00027 0.00000 0.01811 0.01817 0.94374 D27 -1.02723 0.00022 0.00000 0.02244 0.02251 -1.00473 D28 3.03278 0.00011 0.00000 0.01814 0.01823 3.05100 D29 3.03954 0.00013 0.00000 0.01518 0.01524 3.05478 D30 1.08674 0.00008 0.00000 0.01952 0.01957 1.10631 D31 -1.13644 -0.00003 0.00000 0.01522 0.01529 -1.12114 D32 -1.19609 0.00013 0.00000 0.01702 0.01703 -1.17906 D33 3.13429 0.00008 0.00000 0.02135 0.02137 -3.12753 D34 0.91112 -0.00003 0.00000 0.01705 0.01708 0.92820 D35 0.03676 -0.00008 0.00000 -0.03529 -0.03530 0.00146 D36 2.19751 0.00006 0.00000 -0.03415 -0.03427 2.16324 D37 -2.05339 0.00002 0.00000 -0.03616 -0.03619 -2.08958 D38 -2.12425 -0.00007 0.00000 -0.03604 -0.03593 -2.16018 D39 0.03650 0.00007 0.00000 -0.03490 -0.03490 0.00160 D40 2.06878 0.00003 0.00000 -0.03690 -0.03681 2.03197 D41 2.12961 -0.00011 0.00000 -0.03668 -0.03667 2.09294 D42 -1.99282 0.00003 0.00000 -0.03555 -0.03564 -2.02846 D43 0.03946 -0.00001 0.00000 -0.03755 -0.03755 0.00191 D44 -0.56204 0.00001 0.00000 -0.02731 -0.02724 -0.58928 D45 1.63424 0.00002 0.00000 -0.02706 -0.02717 1.60708 D46 -2.58956 -0.00006 0.00000 -0.02721 -0.02719 -2.61675 D47 -0.58863 0.00014 0.00000 0.02588 0.02595 -0.56268 D48 2.94067 0.00016 0.00000 0.02237 0.02236 2.96303 D49 1.17169 0.00023 0.00000 0.02172 0.02175 1.19344 D50 -2.74870 0.00003 0.00000 0.02596 0.02605 -2.72265 D51 0.78061 0.00006 0.00000 0.02245 0.02246 0.80306 D52 -0.98838 0.00013 0.00000 0.02180 0.02185 -0.96652 D53 1.51783 0.00000 0.00000 0.02666 0.02670 1.54453 D54 -1.23605 0.00002 0.00000 0.02315 0.02312 -1.21294 D55 -3.00504 0.00010 0.00000 0.02250 0.02251 -2.98252 D56 -1.57889 -0.00010 0.00000 -0.02795 -0.02788 -1.60677 D57 0.61672 -0.00007 0.00000 -0.02693 -0.02705 0.58967 D58 2.64378 -0.00003 0.00000 -0.02678 -0.02681 2.61697 D59 0.98235 -0.00011 0.00000 0.02205 0.02202 1.00437 D60 -0.96659 -0.00005 0.00000 0.02243 0.02240 -0.94418 D61 -3.07444 -0.00005 0.00000 0.02347 0.02342 -3.05102 D62 -1.12612 -0.00008 0.00000 0.01961 0.01962 -1.10650 D63 -3.07505 -0.00002 0.00000 0.01998 0.02000 -3.05505 D64 1.10028 -0.00002 0.00000 0.02103 0.02102 1.12130 D65 3.10564 -0.00002 0.00000 0.02148 0.02149 3.12713 D66 1.15670 0.00005 0.00000 0.02186 0.02188 1.17858 D67 -0.95115 0.00004 0.00000 0.02291 0.02289 -0.92826 D68 -0.39927 0.00009 0.00000 0.04641 0.04627 -0.35301 D69 0.30816 0.00008 0.00000 0.04404 0.04404 0.35220 D70 -1.96279 0.00043 0.00000 0.01115 0.01120 -1.95159 D71 -0.00429 0.00019 0.00000 0.00912 0.00909 0.00481 D72 2.68171 0.00020 0.00000 0.00404 0.00402 2.68573 D73 1.20257 -0.00003 0.00000 -0.00228 -0.00222 1.20034 D74 -3.12212 -0.00026 0.00000 -0.00431 -0.00433 -3.12645 D75 -0.43612 -0.00025 0.00000 -0.00939 -0.00940 -0.44553 D76 -0.00574 -0.00002 0.00000 -0.00304 -0.00301 -0.00875 D77 3.11706 0.00033 0.00000 0.00757 0.00760 3.12466 D78 0.02621 -0.00010 0.00000 -0.02593 -0.02594 0.00026 D79 1.89268 -0.00039 0.00000 -0.02525 -0.02518 1.86750 D80 -1.74789 -0.00014 0.00000 -0.02093 -0.02078 -1.76867 D81 -1.85451 0.00001 0.00000 -0.01178 -0.01185 -1.86636 D82 0.01196 -0.00028 0.00000 -0.01109 -0.01108 0.00088 D83 2.65457 -0.00003 0.00000 -0.00677 -0.00668 2.64789 D84 1.77573 0.00009 0.00000 -0.00618 -0.00633 1.76941 D85 -2.64098 -0.00019 0.00000 -0.00549 -0.00556 -2.64654 D86 0.00163 0.00006 0.00000 -0.00117 -0.00116 0.00047 D87 0.70194 -0.00012 0.00000 -0.02406 -0.02413 0.67781 D88 2.47250 -0.00006 0.00000 -0.03234 -0.03229 2.44021 D89 -1.21776 -0.00005 0.00000 -0.03811 -0.03801 -1.25576 D90 1.94359 0.00006 0.00000 0.00657 0.00649 1.95007 D91 -1.19747 -0.00025 0.00000 -0.00468 -0.00474 -1.20220 D92 -0.01595 0.00028 0.00000 0.00965 0.00966 -0.00629 D93 3.12618 -0.00003 0.00000 -0.00160 -0.00156 3.12461 D94 -2.69143 0.00003 0.00000 0.00437 0.00432 -2.68712 D95 0.45070 -0.00028 0.00000 -0.00689 -0.00691 0.44379 D96 -0.65544 0.00008 0.00000 -0.02220 -0.02199 -0.67743 D97 1.28377 0.00000 0.00000 -0.02796 -0.02795 1.25582 D98 -2.41781 0.00030 0.00000 -0.02276 -0.02266 -2.44048 D99 0.01322 -0.00015 0.00000 -0.00390 -0.00392 0.00930 D100 -3.12880 0.00009 0.00000 0.00501 0.00496 -3.12384 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.076870 0.001800 NO RMS Displacement 0.017405 0.001200 NO Predicted change in Energy=-5.322902D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828117 -0.700196 1.441275 2 6 0 0.835260 0.697034 1.440142 3 6 0 1.308248 1.352402 0.305514 4 6 0 2.411343 0.750431 -0.495842 5 6 0 2.404361 -0.772516 -0.493667 6 6 0 1.294652 -1.362162 0.307768 7 1 0 1.163484 2.439810 0.196972 8 1 0 2.374324 1.131828 -1.550993 9 1 0 2.365521 -1.156372 -1.547814 10 1 0 1.139422 -2.448331 0.201320 11 1 0 0.320558 -1.252970 2.246355 12 1 0 0.333684 1.256276 2.244507 13 1 0 3.372454 -1.144592 -0.054899 14 1 0 3.383645 1.114888 -0.059983 15 6 0 -1.461375 1.146992 -0.265192 16 6 0 -0.263560 0.705360 -1.031907 17 6 0 -0.270219 -0.703161 -1.030772 18 6 0 -1.472897 -1.132065 -0.264362 19 1 0 0.168668 1.347222 -1.803656 20 1 0 0.156169 -1.350740 -1.801089 21 8 0 -2.161403 0.011128 0.187402 22 8 0 -1.965232 -2.209442 0.029932 23 8 0 -1.942351 2.229490 0.029108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397248 0.000000 3 C 2.394502 1.393056 0.000000 4 C 2.891945 2.496983 1.490423 0.000000 5 C 2.496753 2.891586 2.520998 1.522964 0.000000 6 C 1.393087 2.394493 2.714599 2.521079 1.490448 7 H 3.394171 2.165750 1.102358 2.211593 3.512234 8 H 3.834154 3.391851 2.152160 1.122577 2.178386 9 H 3.392103 3.834670 3.293418 2.178220 1.122533 10 H 2.165727 3.394188 3.805907 3.512249 2.211659 11 H 1.100604 2.171960 3.395638 3.988062 3.475743 12 H 2.171964 1.100605 2.172258 3.475925 3.987642 13 H 2.984908 3.473340 3.259728 2.170087 1.126127 14 H 3.475489 2.986510 2.120677 1.126131 2.170108 15 C 3.400869 2.895714 2.835261 3.899795 4.322109 16 C 3.046963 2.705273 2.162854 2.728462 3.097035 17 C 2.705064 3.047629 2.915914 3.096749 2.728859 18 C 2.896615 3.402723 3.772546 4.322580 3.900639 19 H 3.893119 3.374806 2.397346 2.663856 3.347788 20 H 3.374559 3.893600 3.615528 3.347298 2.664220 21 O 3.318948 3.319611 3.721753 4.682243 4.682324 22 O 3.474552 4.275400 4.845446 5.309585 4.629498 23 O 4.272327 3.471969 3.378177 4.627942 5.308412 6 7 8 9 10 6 C 0.000000 7 H 3.805847 0.000000 8 H 3.292517 2.496464 0.000000 9 H 2.152277 4.173930 2.288219 0.000000 10 H 1.102357 4.888202 4.172903 2.496387 0.000000 11 H 2.172303 4.306636 4.932045 4.311256 2.506311 12 H 3.395678 2.506336 4.311093 4.932639 4.306731 13 H 2.120407 4.217929 2.901146 1.800790 2.598426 14 H 3.261120 2.598183 1.800591 2.899800 4.219163 15 C 3.770918 2.962239 4.045503 4.647122 4.461852 16 C 2.915031 2.560257 2.722086 3.262557 3.665375 17 C 2.162128 3.666214 3.260586 2.723942 2.559445 18 C 2.835420 4.463365 4.645615 4.047381 2.962030 19 H 3.614791 2.487151 2.230504 3.340599 4.400967 20 H 2.396571 4.401727 3.338548 2.232301 2.486188 21 O 3.720851 4.117459 4.985058 4.986690 4.116379 22 O 3.379633 5.606452 5.700452 4.727966 3.118544 23 O 4.843120 3.117471 4.726020 5.701624 5.604373 11 12 13 14 15 11 H 0.000000 12 H 2.509280 0.000000 13 H 3.823819 4.503949 0.000000 14 H 4.506489 3.825300 2.259513 0.000000 15 C 3.904224 3.087517 5.353642 4.849469 0.000000 16 C 3.863063 3.375662 4.194933 3.796637 1.489178 17 C 3.375036 3.864135 3.796875 4.195051 2.329813 18 C 3.087847 3.906703 4.849892 5.355050 2.279086 19 H 4.815252 4.052545 4.419449 3.664758 2.250334 20 H 4.051961 4.816107 3.665538 4.418979 3.348745 21 O 3.463721 3.465189 5.658443 5.659244 1.408925 22 O 3.324486 4.711746 5.443528 6.298391 3.406849 23 O 4.707916 3.321969 6.295923 5.442105 1.220555 16 17 18 19 20 16 C 0.000000 17 C 1.408537 0.000000 18 C 2.329754 1.489220 0.000000 19 H 1.092888 2.234735 3.348287 0.000000 20 H 2.235031 1.092957 2.250156 2.697992 0.000000 21 O 2.360187 2.360240 1.408908 3.343455 3.343639 22 O 3.538257 2.503406 1.220550 4.534912 2.930929 23 O 2.503411 3.538335 3.406841 2.931522 4.535577 21 22 23 21 O 0.000000 22 O 2.234773 0.000000 23 O 2.234765 4.438991 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848766 -0.697868 1.436462 2 6 0 0.850104 0.699380 1.435577 3 6 0 1.307126 1.356918 0.295674 4 6 0 2.403299 0.759678 -0.518617 5 6 0 2.402654 -0.763285 -0.516722 6 6 0 1.304807 -1.357679 0.297442 7 1 0 1.156604 2.443737 0.189082 8 1 0 2.352413 1.141117 -1.573175 9 1 0 2.353130 -1.147101 -1.570436 10 1 0 1.152850 -2.444462 0.192551 11 1 0 0.352912 -1.252893 2.247267 12 1 0 0.355617 1.256386 2.245861 13 1 0 3.377324 -1.131427 -0.089346 14 1 0 3.379092 1.128080 -0.094024 15 6 0 -1.468080 1.140134 -0.242789 16 6 0 -0.277456 0.703617 -1.023506 17 6 0 -0.278265 -0.704919 -1.022627 18 6 0 -1.470148 -1.138951 -0.242365 19 1 0 0.143091 1.347411 -1.800084 20 1 0 0.141802 -1.350580 -1.798011 21 8 0 -2.158077 0.001291 0.217657 22 8 0 -1.954553 -2.218416 0.057387 23 8 0 -1.950078 2.220573 0.057349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582563 0.8565392 0.6499539 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5175567946 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004229 0.000513 -0.000403 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515024088298E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9989 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 0.000155990 -0.000053085 0.000014890 2 6 0.000166947 0.000054163 0.000007563 3 6 -0.000227499 -0.000033276 0.000048123 4 6 0.000055415 0.000014904 -0.000079069 5 6 0.000038196 -0.000001353 -0.000081236 6 6 -0.000212028 0.000013315 0.000095396 7 1 0.000073880 0.000013525 0.000048724 8 1 -0.000051004 -0.000012036 0.000074502 9 1 -0.000053094 -0.000010633 0.000067975 10 1 0.000076509 -0.000018386 0.000039405 11 1 -0.000051802 0.000018117 -0.000015747 12 1 -0.000063837 -0.000017341 -0.000021807 13 1 0.000001432 0.000016167 0.000016683 14 1 -0.000016919 -0.000020977 0.000044211 15 6 0.000049309 0.000045925 0.000053741 16 6 0.000035946 -0.000116253 -0.000145510 17 6 0.000016373 0.000092341 -0.000166449 18 6 0.000067330 -0.000042059 0.000097098 19 1 -0.000019607 0.000028812 -0.000059452 20 1 -0.000034727 0.000035291 -0.000070372 21 8 0.000000095 -0.000004603 0.000008381 22 8 0.000000385 -0.000028495 0.000018977 23 8 -0.000007290 0.000025936 0.000003974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227499 RMS 0.000069989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093880 RMS 0.000026152 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06508 0.00100 0.01072 0.01286 0.01440 Eigenvalues --- 0.01799 0.02096 0.02195 0.02345 0.02587 Eigenvalues --- 0.02730 0.02939 0.03065 0.03326 0.03612 Eigenvalues --- 0.03631 0.03836 0.04044 0.04546 0.04929 Eigenvalues --- 0.05125 0.05266 0.05623 0.06656 0.06739 Eigenvalues --- 0.06975 0.07116 0.07555 0.07731 0.08989 Eigenvalues --- 0.09608 0.10887 0.11329 0.14200 0.15598 Eigenvalues --- 0.15668 0.17062 0.19792 0.24999 0.25015 Eigenvalues --- 0.25779 0.26302 0.29311 0.29392 0.30348 Eigenvalues --- 0.30881 0.30915 0.31331 0.32612 0.33226 Eigenvalues --- 0.33376 0.33406 0.33453 0.33578 0.33636 Eigenvalues --- 0.36158 0.42853 0.43266 0.44272 0.45002 Eigenvalues --- 0.53595 0.95550 0.96548 Eigenvectors required to have negative eigenvalues: R8 R16 D83 D95 D5 1 -0.52777 -0.52664 -0.14654 0.14046 0.13196 D85 D94 D80 D47 D17 1 0.12758 0.12636 -0.12546 -0.12071 0.12050 RFO step: Lambda0=2.862779492D-08 Lambda=-3.38860017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00173634 RMS(Int)= 0.00000199 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64042 0.00001 0.00000 -0.00007 -0.00007 2.64035 R2 2.63255 -0.00005 0.00000 0.00001 0.00001 2.63256 R3 2.07984 0.00000 0.00000 0.00004 0.00004 2.07988 R4 2.63250 -0.00005 0.00000 0.00003 0.00003 2.63252 R5 2.07984 0.00000 0.00000 0.00003 0.00003 2.07987 R6 2.81649 0.00001 0.00000 0.00006 0.00005 2.81655 R7 2.08315 0.00000 0.00000 -0.00001 -0.00001 2.08315 R8 4.08720 0.00002 0.00000 -0.00048 -0.00048 4.08672 R9 2.87799 -0.00002 0.00000 0.00010 0.00010 2.87808 R10 2.12136 -0.00004 0.00000 -0.00021 -0.00021 2.12116 R11 2.12808 0.00000 0.00000 0.00000 0.00000 2.12808 R12 2.81654 0.00002 0.00000 0.00013 0.00013 2.81667 R13 2.12128 -0.00003 0.00000 -0.00011 -0.00011 2.12117 R14 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12805 R15 2.08315 0.00000 0.00000 0.00004 0.00004 2.08319 R16 4.08583 0.00004 0.00000 -0.00015 -0.00015 4.08568 R17 4.21504 -0.00001 0.00000 0.00224 0.00224 4.21729 R18 4.21844 -0.00001 0.00000 -0.00201 -0.00201 4.21643 R19 2.81414 0.00001 0.00000 0.00002 0.00002 2.81416 R20 2.66248 0.00003 0.00000 0.00005 0.00005 2.66253 R21 2.30651 0.00003 0.00000 0.00004 0.00004 2.30655 R22 2.66175 -0.00004 0.00000 -0.00007 -0.00007 2.66168 R23 2.06526 0.00003 0.00000 0.00003 0.00003 2.06528 R24 2.81422 0.00002 0.00000 0.00008 0.00008 2.81430 R25 2.06539 0.00000 0.00000 -0.00003 -0.00003 2.06536 R26 2.66245 0.00002 0.00000 0.00001 0.00001 2.66246 R27 2.30651 0.00003 0.00000 0.00003 0.00003 2.30653 A1 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A2 2.10040 -0.00002 0.00000 -0.00017 -0.00017 2.10023 A3 2.10711 0.00001 0.00000 -0.00006 -0.00006 2.10705 A4 2.06331 0.00001 0.00000 -0.00010 -0.00010 2.06321 A5 2.10040 -0.00002 0.00000 -0.00013 -0.00013 2.10027 A6 2.10708 0.00001 0.00000 -0.00001 -0.00001 2.10707 A7 2.09348 -0.00002 0.00000 -0.00048 -0.00048 2.09300 A8 2.09403 0.00000 0.00000 -0.00004 -0.00004 2.09399 A9 1.68722 0.00004 0.00000 0.00115 0.00115 1.68837 A10 2.02937 0.00000 0.00000 -0.00011 -0.00011 2.02926 A11 1.65546 -0.00003 0.00000 -0.00010 -0.00010 1.65537 A12 1.71003 0.00002 0.00000 0.00054 0.00054 1.71056 A13 1.98202 0.00000 0.00000 -0.00009 -0.00009 1.98193 A14 1.92170 0.00000 0.00000 -0.00023 -0.00024 1.92146 A15 1.87571 -0.00001 0.00000 -0.00022 -0.00022 1.87549 A16 1.91871 0.00000 0.00000 0.00006 0.00006 1.91877 A17 1.90396 -0.00001 0.00000 -0.00006 -0.00006 1.90390 A18 1.85700 0.00002 0.00000 0.00058 0.00058 1.85758 A19 1.98209 0.00000 0.00000 -0.00009 -0.00010 1.98199 A20 1.91853 0.00000 0.00000 0.00019 0.00019 1.91872 A21 1.90394 -0.00001 0.00000 -0.00005 -0.00005 1.90389 A22 1.92188 0.00001 0.00000 -0.00066 -0.00066 1.92121 A23 1.87532 -0.00001 0.00000 0.00028 0.00028 1.87560 A24 1.85735 0.00001 0.00000 0.00039 0.00039 1.85774 A25 2.09310 -0.00001 0.00000 0.00011 0.00011 2.09321 A26 2.09395 0.00001 0.00000 -0.00016 -0.00016 2.09379 A27 1.68757 0.00004 0.00000 0.00075 0.00075 1.68832 A28 2.02944 0.00000 0.00000 -0.00040 -0.00039 2.02904 A29 1.65631 -0.00004 0.00000 -0.00072 -0.00072 1.65559 A30 1.70986 0.00003 0.00000 0.00108 0.00108 1.71094 A31 1.74355 0.00005 0.00000 -0.00027 -0.00027 1.74328 A32 1.74220 0.00003 0.00000 0.00239 0.00239 1.74459 A33 1.90281 -0.00002 0.00000 -0.00003 -0.00003 1.90278 A34 2.35198 0.00000 0.00000 -0.00004 -0.00004 2.35195 A35 2.02835 0.00001 0.00000 0.00006 0.00006 2.02841 A36 1.74920 -0.00008 0.00000 -0.00332 -0.00332 1.74588 A37 1.87769 0.00000 0.00000 0.00022 0.00022 1.87791 A38 1.54434 0.00004 0.00000 0.00133 0.00133 1.54567 A39 1.86747 0.00001 0.00000 0.00003 0.00003 1.86750 A40 2.10309 -0.00001 0.00000 0.00009 0.00009 2.10318 A41 2.20153 0.00001 0.00000 0.00057 0.00057 2.20210 A42 1.87745 0.00001 0.00000 -0.00023 -0.00023 1.87721 A43 1.74987 -0.00009 0.00000 -0.00209 -0.00209 1.74778 A44 1.54418 0.00004 0.00000 0.00130 0.00130 1.54548 A45 1.86736 0.00002 0.00000 0.00000 0.00000 1.86736 A46 2.20196 0.00000 0.00000 0.00027 0.00027 2.20223 A47 2.10265 0.00000 0.00000 0.00010 0.00010 2.10275 A48 1.90285 -0.00002 0.00000 -0.00002 -0.00002 1.90282 A49 2.35191 0.00001 0.00000 -0.00005 -0.00005 2.35185 A50 2.02839 0.00002 0.00000 0.00007 0.00007 2.02846 A51 1.82800 -0.00006 0.00000 -0.00073 -0.00074 1.82727 A52 1.82819 -0.00004 0.00000 -0.00265 -0.00265 1.82554 A53 1.88425 0.00001 0.00000 0.00000 0.00000 1.88425 D1 0.00023 0.00000 0.00000 -0.00057 -0.00057 -0.00035 D2 2.97456 -0.00003 0.00000 -0.00216 -0.00216 2.97240 D3 -2.97396 0.00003 0.00000 0.00104 0.00104 -2.97292 D4 0.00037 0.00000 0.00000 -0.00055 -0.00055 -0.00018 D5 0.58730 0.00001 0.00000 0.00032 0.00032 0.58763 D6 -2.95264 -0.00002 0.00000 -0.00102 -0.00102 -2.95366 D7 -1.15102 0.00004 0.00000 0.00069 0.00069 -1.15033 D8 -2.72236 -0.00002 0.00000 -0.00131 -0.00131 -2.72367 D9 0.02088 -0.00006 0.00000 -0.00264 -0.00264 0.01823 D10 1.82250 0.00000 0.00000 -0.00094 -0.00094 1.82156 D11 -0.58695 -0.00001 0.00000 -0.00095 -0.00095 -0.58790 D12 2.95187 0.00003 0.00000 0.00086 0.00086 2.95273 D13 1.15026 -0.00003 0.00000 -0.00048 -0.00048 1.14978 D14 2.72258 0.00002 0.00000 0.00065 0.00065 2.72323 D15 -0.02179 0.00006 0.00000 0.00247 0.00247 -0.01933 D16 -1.82341 0.00001 0.00000 0.00113 0.00113 -1.82228 D17 0.56051 0.00001 0.00000 0.00277 0.00277 0.56328 D18 2.72052 0.00001 0.00000 0.00261 0.00261 2.72313 D19 -1.54696 0.00003 0.00000 0.00305 0.00305 -1.54391 D20 -2.96409 -0.00003 0.00000 0.00104 0.00104 -2.96305 D21 -0.80408 -0.00002 0.00000 0.00088 0.00088 -0.80320 D22 1.21162 -0.00001 0.00000 0.00133 0.00133 1.21295 D23 -1.19477 -0.00001 0.00000 0.00157 0.00157 -1.19319 D24 0.96525 -0.00001 0.00000 0.00141 0.00141 0.96666 D25 2.98095 0.00000 0.00000 0.00186 0.00186 2.98281 D26 0.94374 0.00001 0.00000 0.00049 0.00049 0.94423 D27 -1.00473 0.00003 0.00000 0.00176 0.00176 -1.00297 D28 3.05100 0.00000 0.00000 0.00059 0.00059 3.05160 D29 3.05478 -0.00001 0.00000 0.00018 0.00018 3.05495 D30 1.10631 0.00001 0.00000 0.00144 0.00144 1.10775 D31 -1.12114 -0.00001 0.00000 0.00028 0.00028 -1.12087 D32 -1.17906 -0.00001 0.00000 0.00014 0.00014 -1.17892 D33 -3.12753 0.00001 0.00000 0.00140 0.00140 -3.12612 D34 0.92820 -0.00001 0.00000 0.00024 0.00024 0.92844 D35 0.00146 -0.00001 0.00000 -0.00290 -0.00290 -0.00144 D36 2.16324 0.00000 0.00000 -0.00370 -0.00370 2.15955 D37 -2.08958 0.00001 0.00000 -0.00315 -0.00315 -2.09273 D38 -2.16018 -0.00001 0.00000 -0.00258 -0.00258 -2.16276 D39 0.00160 0.00000 0.00000 -0.00337 -0.00337 -0.00177 D40 2.03197 0.00001 0.00000 -0.00283 -0.00283 2.02914 D41 2.09294 -0.00003 0.00000 -0.00328 -0.00328 2.08966 D42 -2.02846 -0.00002 0.00000 -0.00408 -0.00408 -2.03253 D43 0.00191 -0.00001 0.00000 -0.00353 -0.00353 -0.00162 D44 -0.58928 -0.00001 0.00000 -0.00176 -0.00176 -0.59104 D45 1.60708 0.00000 0.00000 -0.00199 -0.00199 1.60509 D46 -2.61675 -0.00001 0.00000 -0.00170 -0.00170 -2.61845 D47 -0.56268 -0.00001 0.00000 0.00158 0.00158 -0.56111 D48 2.96303 0.00003 0.00000 0.00282 0.00282 2.96585 D49 1.19344 0.00002 0.00000 0.00204 0.00205 1.19549 D50 -2.72265 -0.00001 0.00000 0.00191 0.00191 -2.72074 D51 0.80306 0.00002 0.00000 0.00315 0.00315 0.80622 D52 -0.96652 0.00001 0.00000 0.00238 0.00238 -0.96414 D53 1.54453 -0.00002 0.00000 0.00165 0.00165 1.54618 D54 -1.21294 0.00001 0.00000 0.00289 0.00289 -1.21005 D55 -2.98252 0.00000 0.00000 0.00211 0.00211 -2.98041 D56 -1.60677 0.00001 0.00000 -0.00140 -0.00140 -1.60818 D57 0.58967 0.00002 0.00000 -0.00186 -0.00187 0.58781 D58 2.61697 0.00002 0.00000 -0.00166 -0.00166 2.61531 D59 1.00437 -0.00003 0.00000 0.00102 0.00102 1.00539 D60 -0.94418 -0.00001 0.00000 0.00196 0.00196 -0.94223 D61 -3.05102 -0.00001 0.00000 0.00176 0.00176 -3.04926 D62 -1.10650 -0.00001 0.00000 0.00091 0.00092 -1.10558 D63 -3.05505 0.00001 0.00000 0.00185 0.00185 -3.05320 D64 1.12130 0.00000 0.00000 0.00165 0.00165 1.12295 D65 3.12713 0.00000 0.00000 0.00128 0.00128 3.12841 D66 1.17858 0.00001 0.00000 0.00222 0.00221 1.18080 D67 -0.92826 0.00001 0.00000 0.00202 0.00202 -0.92624 D68 -0.35301 0.00001 0.00000 0.00277 0.00277 -0.35023 D69 0.35220 -0.00001 0.00000 0.00248 0.00248 0.35469 D70 -1.95159 0.00004 0.00000 0.00233 0.00233 -1.94926 D71 0.00481 0.00001 0.00000 0.00124 0.00124 0.00605 D72 2.68573 0.00003 0.00000 0.00273 0.00273 2.68846 D73 1.20034 0.00002 0.00000 0.00233 0.00233 1.20267 D74 -3.12645 -0.00001 0.00000 0.00125 0.00125 -3.12520 D75 -0.44553 0.00001 0.00000 0.00274 0.00274 -0.44279 D76 -0.00875 0.00000 0.00000 -0.00154 -0.00154 -0.01029 D77 3.12466 0.00002 0.00000 -0.00154 -0.00154 3.12312 D78 0.00026 0.00000 0.00000 -0.00164 -0.00164 -0.00137 D79 1.86750 -0.00009 0.00000 -0.00409 -0.00409 1.86341 D80 -1.76867 -0.00006 0.00000 -0.00330 -0.00330 -1.77198 D81 -1.86636 0.00008 0.00000 0.00200 0.00200 -1.86436 D82 0.00088 -0.00001 0.00000 -0.00045 -0.00045 0.00043 D83 2.64789 0.00002 0.00000 0.00033 0.00033 2.64822 D84 1.76941 0.00006 0.00000 0.00058 0.00058 1.76999 D85 -2.64654 -0.00004 0.00000 -0.00188 -0.00188 -2.64842 D86 0.00047 0.00000 0.00000 -0.00109 -0.00109 -0.00062 D87 0.67781 0.00000 0.00000 -0.00128 -0.00128 0.67653 D88 2.44021 -0.00006 0.00000 -0.00434 -0.00434 2.43587 D89 -1.25576 -0.00003 0.00000 -0.00273 -0.00273 -1.25849 D90 1.95007 -0.00001 0.00000 -0.00157 -0.00157 1.94850 D91 -1.20220 0.00000 0.00000 -0.00200 -0.00200 -1.20420 D92 -0.00629 0.00002 0.00000 -0.00048 -0.00048 -0.00677 D93 3.12461 0.00002 0.00000 -0.00090 -0.00090 3.12371 D94 -2.68712 -0.00001 0.00000 -0.00127 -0.00127 -2.68839 D95 0.44379 -0.00001 0.00000 -0.00169 -0.00170 0.44209 D96 -0.67743 0.00000 0.00000 -0.00132 -0.00132 -0.67875 D97 1.25582 0.00004 0.00000 -0.00054 -0.00054 1.25528 D98 -2.44048 0.00008 0.00000 0.00033 0.00033 -2.44015 D99 0.00930 -0.00001 0.00000 0.00126 0.00126 0.01056 D100 -3.12384 -0.00002 0.00000 0.00159 0.00159 -3.12224 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007132 0.001800 NO RMS Displacement 0.001737 0.001200 NO Predicted change in Energy=-1.679874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827849 -0.700545 1.441123 2 6 0 0.833992 0.696653 1.439995 3 6 0 1.306638 1.352249 0.305340 4 6 0 2.411083 0.750982 -0.494739 5 6 0 2.403527 -0.772015 -0.494501 6 6 0 1.294311 -1.362162 0.307375 7 1 0 1.161848 2.439680 0.197102 8 1 0 2.375861 1.133756 -1.549337 9 1 0 2.362639 -1.154683 -1.548940 10 1 0 1.140573 -2.448627 0.201581 11 1 0 0.319721 -1.253531 2.245728 12 1 0 0.330622 1.255420 2.243590 13 1 0 3.372041 -1.144958 -0.057434 14 1 0 3.382550 1.114456 -0.056209 15 6 0 -1.458983 1.147353 -0.265488 16 6 0 -0.262815 0.704541 -1.034112 17 6 0 -0.270135 -0.703941 -1.031916 18 6 0 -1.471263 -1.131723 -0.262375 19 1 0 0.169199 1.346131 -1.806226 20 1 0 0.154672 -1.352527 -1.802240 21 8 0 -2.157817 0.012145 0.190663 22 8 0 -1.963803 -2.208679 0.033177 23 8 0 -1.939435 2.230336 0.027965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397212 0.000000 3 C 2.394411 1.393070 0.000000 4 C 2.891560 2.496671 1.490451 0.000000 5 C 2.496900 2.891834 2.520993 1.523016 0.000000 6 C 1.393093 2.394461 2.714440 2.521100 1.490517 7 H 3.394135 2.165737 1.102355 2.211546 3.512132 8 H 3.834560 3.391833 2.151930 1.122468 2.178396 9 H 3.391504 3.833790 3.292143 2.178359 1.122474 10 H 2.165653 3.394179 3.805917 3.512344 2.211473 11 H 1.100626 2.171841 3.395467 3.987734 3.476055 12 H 2.171863 1.100621 2.172279 3.475805 3.988054 13 H 2.985981 3.474985 3.260910 2.170084 1.126114 14 H 3.473143 2.984683 2.120536 1.126130 2.170105 15 C 3.399536 2.893015 2.831341 3.897060 4.319191 16 C 3.048049 2.706336 2.162601 2.728151 3.095283 17 C 2.705827 3.048131 2.915885 3.097465 2.727988 18 C 2.893741 3.399297 3.769503 4.321016 3.898368 19 H 3.894608 3.376644 2.398441 2.664628 3.346548 20 H 3.376041 3.895216 3.617283 3.350478 2.665432 21 O 3.314480 3.313654 3.716380 4.678729 4.678699 22 O 3.471325 4.271738 4.842527 5.308287 4.627745 23 O 4.271409 3.469569 3.374162 4.624793 5.305507 6 7 8 9 10 6 C 0.000000 7 H 3.805747 0.000000 8 H 3.293439 2.495860 0.000000 9 H 2.151808 4.172531 2.288478 0.000000 10 H 1.102377 4.888356 4.174341 2.496410 0.000000 11 H 2.172288 4.306489 4.932481 4.310776 2.506110 12 H 3.395491 2.506296 4.310928 4.931630 4.306482 13 H 2.120666 4.218931 2.900119 1.800994 2.597323 14 H 3.259842 2.598443 1.800897 2.901286 4.217639 15 C 3.769146 2.958522 4.044068 4.642351 4.461718 16 C 2.914702 2.560519 2.722553 3.258032 3.665911 17 C 2.162047 3.666526 3.262844 2.720659 2.560380 18 C 2.833040 4.460864 4.646400 4.044080 2.961618 19 H 3.614973 2.488881 2.231692 3.336382 4.401709 20 H 2.397779 4.403704 3.343538 2.231238 2.487717 21 O 3.717463 4.112559 4.983959 4.982192 4.115203 22 O 3.377437 5.603910 5.701658 4.725685 3.118186 23 O 4.841614 3.112939 4.723574 5.696739 5.604399 11 12 13 14 15 11 H 0.000000 12 H 2.508976 0.000000 13 H 3.825309 4.506301 0.000000 14 H 4.504130 3.824030 2.259439 0.000000 15 C 3.903106 3.083802 5.351333 4.846166 0.000000 16 C 3.864032 3.376235 4.193653 3.796447 1.489189 17 C 3.375341 3.863799 3.795992 4.195316 2.329820 18 C 3.084322 3.901936 4.847656 5.352319 2.279111 19 H 4.816558 4.054047 4.418370 3.666314 2.250415 20 H 4.052540 4.816751 3.665910 4.421971 3.348865 21 O 3.458818 3.457249 5.655066 5.654352 1.408950 22 O 3.319965 4.706410 5.441593 6.295609 3.406904 23 O 4.707397 3.318526 6.293781 5.438364 1.220574 16 17 18 19 20 16 C 0.000000 17 C 1.408502 0.000000 18 C 2.329762 1.489261 0.000000 19 H 1.092902 2.235031 3.348784 0.000000 20 H 2.235139 1.092943 2.250245 2.698700 0.000000 21 O 2.360195 2.360259 1.408912 3.343963 3.343890 22 O 3.538264 2.503431 1.220566 4.535391 2.930817 23 O 2.503421 3.538346 3.406893 2.931283 4.535620 21 22 23 21 O 0.000000 22 O 2.234838 0.000000 23 O 2.234845 4.439085 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847145 -0.699507 1.435929 2 6 0 0.847301 0.697704 1.436270 3 6 0 1.304557 1.356514 0.297179 4 6 0 2.402642 0.760831 -0.515727 5 6 0 2.401602 -0.762184 -0.517081 6 6 0 1.303859 -1.357925 0.296365 7 1 0 1.153929 2.443428 0.191745 8 1 0 2.354117 1.144560 -1.569450 9 1 0 2.350686 -1.143914 -1.571423 10 1 0 1.153607 -2.444928 0.191083 11 1 0 0.350320 -1.255513 2.245496 12 1 0 0.350469 1.253462 2.245997 13 1 0 3.376478 -1.131431 -0.091161 14 1 0 3.377339 1.128005 -0.087568 15 6 0 -1.466310 1.140363 -0.243252 16 6 0 -0.276837 0.703493 -1.025545 17 6 0 -0.278110 -0.705009 -1.024817 18 6 0 -1.468810 -1.138746 -0.242510 19 1 0 0.143861 1.347741 -1.801684 20 1 0 0.140918 -1.350957 -1.800505 21 8 0 -2.155194 0.001690 0.219351 22 8 0 -1.953440 -2.218115 0.057287 23 8 0 -1.948112 2.220967 0.056688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579506 0.8576151 0.6506479 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5928678040 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000259 0.000179 -0.000004 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515043083016E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9989 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 0.000021863 -0.000050386 -0.000027053 2 6 0.000021891 0.000050887 -0.000023808 3 6 -0.000066526 -0.000004713 0.000047768 4 6 0.000033550 -0.000038323 -0.000042875 5 6 -0.000005212 0.000029272 -0.000029756 6 6 -0.000036532 -0.000018627 0.000092273 7 1 0.000027509 0.000011453 0.000020458 8 1 -0.000009832 -0.000001366 0.000022462 9 1 0.000011253 -0.000003922 0.000021462 10 1 0.000014645 0.000000170 0.000003049 11 1 0.000002156 0.000007423 0.000008231 12 1 -0.000006188 -0.000008133 0.000008098 13 1 -0.000011025 0.000011201 0.000002003 14 1 -0.000007525 -0.000012835 0.000005063 15 6 0.000006241 0.000039050 0.000019378 16 6 0.000014409 -0.000026226 -0.000015240 17 6 0.000014367 0.000038292 -0.000044054 18 6 0.000015266 -0.000043327 0.000008958 19 1 -0.000016318 -0.000019704 -0.000049691 20 1 -0.000018103 0.000041544 -0.000052807 21 8 -0.000028552 0.000002423 -0.000028095 22 8 0.000017982 0.000000988 0.000040351 23 8 0.000004683 -0.000005140 0.000013826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092273 RMS 0.000028151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043286 RMS 0.000012072 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06576 0.00116 0.01123 0.01263 0.01447 Eigenvalues --- 0.01797 0.02105 0.02221 0.02342 0.02533 Eigenvalues --- 0.02701 0.02907 0.03043 0.03293 0.03584 Eigenvalues --- 0.03649 0.03839 0.04068 0.04454 0.04930 Eigenvalues --- 0.05128 0.05226 0.05516 0.06653 0.06695 Eigenvalues --- 0.06968 0.07113 0.07527 0.07561 0.08981 Eigenvalues --- 0.09484 0.10886 0.11328 0.14186 0.15569 Eigenvalues --- 0.15662 0.17060 0.19798 0.24999 0.25016 Eigenvalues --- 0.25789 0.26305 0.29315 0.29388 0.30329 Eigenvalues --- 0.30881 0.30916 0.31332 0.32615 0.33226 Eigenvalues --- 0.33379 0.33406 0.33455 0.33578 0.33637 Eigenvalues --- 0.36184 0.42854 0.43575 0.44280 0.45003 Eigenvalues --- 0.53812 0.95550 0.96642 Eigenvectors required to have negative eigenvalues: R16 R8 D95 D83 D5 1 -0.52928 -0.52638 0.14750 -0.14717 0.13121 D94 D80 D85 D75 D47 1 0.12651 -0.12537 0.12413 -0.12360 -0.12172 RFO step: Lambda0=1.223993579D-08 Lambda=-3.49986963D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036162 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 0.00003 0.00000 0.00003 0.00003 2.64038 R2 2.63256 -0.00003 0.00000 -0.00001 -0.00001 2.63256 R3 2.07988 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63252 -0.00002 0.00000 0.00001 0.00001 2.63253 R5 2.07987 0.00000 0.00000 0.00002 0.00002 2.07989 R6 2.81655 0.00002 0.00000 0.00011 0.00011 2.81665 R7 2.08315 0.00001 0.00000 0.00002 0.00002 2.08316 R8 4.08672 0.00002 0.00000 -0.00005 -0.00005 4.08668 R9 2.87808 -0.00004 0.00000 -0.00011 -0.00011 2.87798 R10 2.12116 -0.00001 0.00000 -0.00005 -0.00005 2.12111 R11 2.12808 -0.00001 0.00000 -0.00002 -0.00002 2.12805 R12 2.81667 0.00002 0.00000 0.00002 0.00002 2.81669 R13 2.12117 -0.00001 0.00000 -0.00004 -0.00004 2.12113 R14 2.12805 -0.00001 0.00000 -0.00004 -0.00004 2.12801 R15 2.08319 0.00000 0.00000 -0.00001 -0.00001 2.08318 R16 4.08568 0.00003 0.00000 0.00012 0.00012 4.08580 R17 4.21729 0.00001 0.00000 0.00081 0.00081 4.21810 R18 4.21643 0.00000 0.00000 -0.00013 -0.00013 4.21630 R19 2.81416 0.00002 0.00000 0.00004 0.00004 2.81420 R20 2.66253 0.00002 0.00000 0.00003 0.00003 2.66256 R21 2.30655 0.00000 0.00000 0.00000 0.00000 2.30655 R22 2.66168 -0.00002 0.00000 0.00001 0.00001 2.66169 R23 2.06528 0.00001 0.00000 0.00003 0.00003 2.06531 R24 2.81430 0.00001 0.00000 0.00002 0.00002 2.81432 R25 2.06536 0.00000 0.00000 0.00000 0.00000 2.06536 R26 2.66246 0.00002 0.00000 0.00004 0.00004 2.66250 R27 2.30653 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10023 -0.00001 0.00000 -0.00003 -0.00003 2.10019 A3 2.10705 0.00001 0.00000 0.00002 0.00002 2.10707 A4 2.06321 0.00000 0.00000 -0.00002 -0.00002 2.06319 A5 2.10027 -0.00001 0.00000 -0.00003 -0.00003 2.10024 A6 2.10707 0.00001 0.00000 0.00005 0.00005 2.10712 A7 2.09300 -0.00001 0.00000 -0.00011 -0.00011 2.09289 A8 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09398 A9 1.68837 0.00001 0.00000 0.00024 0.00024 1.68861 A10 2.02926 0.00000 0.00000 -0.00004 -0.00004 2.02922 A11 1.65537 -0.00001 0.00000 -0.00003 -0.00003 1.65534 A12 1.71056 0.00001 0.00000 0.00021 0.00021 1.71077 A13 1.98193 0.00000 0.00000 0.00000 0.00000 1.98193 A14 1.92146 0.00000 0.00000 -0.00005 -0.00005 1.92141 A15 1.87549 0.00000 0.00000 -0.00004 -0.00004 1.87545 A16 1.91877 0.00000 0.00000 0.00005 0.00005 1.91883 A17 1.90390 -0.00001 0.00000 -0.00010 -0.00010 1.90381 A18 1.85758 0.00001 0.00000 0.00014 0.00014 1.85772 A19 1.98199 0.00001 0.00000 0.00001 0.00001 1.98201 A20 1.91872 -0.00001 0.00000 0.00001 0.00001 1.91873 A21 1.90389 0.00000 0.00000 -0.00004 -0.00004 1.90385 A22 1.92121 0.00001 0.00000 0.00001 0.00001 1.92123 A23 1.87560 -0.00001 0.00000 0.00000 0.00000 1.87560 A24 1.85774 0.00000 0.00000 0.00001 0.00001 1.85774 A25 2.09321 0.00000 0.00000 0.00002 0.00002 2.09323 A26 2.09379 0.00000 0.00000 0.00002 0.00002 2.09381 A27 1.68832 0.00001 0.00000 0.00015 0.00015 1.68848 A28 2.02904 0.00000 0.00000 -0.00009 -0.00009 2.02895 A29 1.65559 -0.00002 0.00000 -0.00023 -0.00023 1.65536 A30 1.71094 0.00001 0.00000 0.00020 0.00020 1.71114 A31 1.74328 0.00002 0.00000 0.00003 0.00003 1.74331 A32 1.74459 0.00001 0.00000 0.00037 0.00037 1.74496 A33 1.90278 -0.00001 0.00000 -0.00004 -0.00004 1.90275 A34 2.35195 0.00001 0.00000 0.00004 0.00004 2.35199 A35 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02841 A36 1.74588 -0.00002 0.00000 -0.00050 -0.00050 1.74538 A37 1.87791 0.00000 0.00000 -0.00004 -0.00004 1.87787 A38 1.54567 0.00002 0.00000 0.00052 0.00052 1.54619 A39 1.86750 0.00001 0.00000 0.00001 0.00001 1.86751 A40 2.10318 0.00001 0.00000 0.00011 0.00011 2.10330 A41 2.20210 -0.00001 0.00000 -0.00016 -0.00016 2.20195 A42 1.87721 0.00001 0.00000 0.00003 0.00003 1.87724 A43 1.74778 -0.00004 0.00000 -0.00065 -0.00065 1.74713 A44 1.54548 0.00002 0.00000 0.00050 0.00050 1.54598 A45 1.86736 0.00001 0.00000 0.00002 0.00002 1.86739 A46 2.20223 -0.00001 0.00000 -0.00020 -0.00020 2.20204 A47 2.10275 0.00001 0.00000 0.00020 0.00020 2.10295 A48 1.90282 -0.00001 0.00000 -0.00003 -0.00003 1.90279 A49 2.35185 0.00001 0.00000 0.00005 0.00005 2.35191 A50 2.02846 0.00000 0.00000 -0.00002 -0.00002 2.02845 A51 1.82727 -0.00002 0.00000 -0.00034 -0.00034 1.82692 A52 1.82554 -0.00001 0.00000 -0.00051 -0.00051 1.82502 A53 1.88425 0.00001 0.00000 0.00004 0.00004 1.88429 D1 -0.00035 0.00000 0.00000 -0.00010 -0.00010 -0.00044 D2 2.97240 0.00000 0.00000 -0.00013 -0.00013 2.97227 D3 -2.97292 0.00000 0.00000 -0.00007 -0.00007 -2.97299 D4 -0.00018 0.00000 0.00000 -0.00010 -0.00010 -0.00028 D5 0.58763 0.00000 0.00000 0.00003 0.00003 0.58765 D6 -2.95366 -0.00001 0.00000 -0.00014 -0.00014 -2.95380 D7 -1.15033 0.00001 0.00000 0.00020 0.00020 -1.15014 D8 -2.72367 0.00000 0.00000 -0.00001 -0.00001 -2.72368 D9 0.01823 -0.00001 0.00000 -0.00018 -0.00018 0.01806 D10 1.82156 0.00001 0.00000 0.00016 0.00016 1.82172 D11 -0.58790 0.00000 0.00000 -0.00012 -0.00012 -0.58802 D12 2.95273 0.00002 0.00000 0.00036 0.00036 2.95309 D13 1.14978 -0.00001 0.00000 -0.00004 -0.00004 1.14975 D14 2.72323 0.00000 0.00000 -0.00008 -0.00008 2.72315 D15 -0.01933 0.00001 0.00000 0.00040 0.00040 -0.01893 D16 -1.82228 -0.00001 0.00000 0.00001 0.00001 -1.82227 D17 0.56328 0.00000 0.00000 0.00046 0.00046 0.56373 D18 2.72313 0.00000 0.00000 0.00049 0.00049 2.72362 D19 -1.54391 0.00001 0.00000 0.00060 0.00060 -1.54331 D20 -2.96305 -0.00001 0.00000 0.00000 0.00000 -2.96305 D21 -0.80320 -0.00001 0.00000 0.00003 0.00003 -0.80317 D22 1.21295 0.00000 0.00000 0.00014 0.00014 1.21309 D23 -1.19319 -0.00001 0.00000 0.00021 0.00021 -1.19298 D24 0.96666 -0.00001 0.00000 0.00025 0.00025 0.96690 D25 2.98281 0.00000 0.00000 0.00036 0.00036 2.98317 D26 0.94423 0.00000 0.00000 0.00001 0.00001 0.94424 D27 -1.00297 0.00000 0.00000 0.00021 0.00021 -1.00276 D28 3.05160 0.00001 0.00000 0.00019 0.00019 3.05178 D29 3.05495 0.00000 0.00000 -0.00007 -0.00007 3.05489 D30 1.10775 0.00000 0.00000 0.00013 0.00013 1.10789 D31 -1.12087 0.00000 0.00000 0.00011 0.00011 -1.12076 D32 -1.17892 0.00000 0.00000 -0.00008 -0.00008 -1.17900 D33 -3.12612 0.00000 0.00000 0.00012 0.00012 -3.12600 D34 0.92844 0.00000 0.00000 0.00010 0.00010 0.92854 D35 -0.00144 0.00000 0.00000 -0.00051 -0.00051 -0.00195 D36 2.15955 0.00001 0.00000 -0.00047 -0.00047 2.15907 D37 -2.09273 0.00001 0.00000 -0.00049 -0.00049 -2.09322 D38 -2.16276 -0.00001 0.00000 -0.00048 -0.00048 -2.16324 D39 -0.00177 0.00001 0.00000 -0.00045 -0.00045 -0.00222 D40 2.02914 0.00000 0.00000 -0.00046 -0.00046 2.02868 D41 2.08966 -0.00001 0.00000 -0.00062 -0.00062 2.08904 D42 -2.03253 0.00000 0.00000 -0.00059 -0.00059 -2.03312 D43 -0.00162 0.00000 0.00000 -0.00060 -0.00060 -0.00222 D44 -0.59104 -0.00001 0.00000 -0.00040 -0.00040 -0.59144 D45 1.60509 0.00000 0.00000 -0.00040 -0.00040 1.60469 D46 -2.61845 -0.00001 0.00000 -0.00041 -0.00041 -2.61886 D47 -0.56111 0.00000 0.00000 0.00030 0.00030 -0.56080 D48 2.96585 0.00000 0.00000 0.00044 0.00044 2.96629 D49 1.19549 0.00000 0.00000 0.00035 0.00035 1.19584 D50 -2.72074 0.00000 0.00000 0.00027 0.00027 -2.72047 D51 0.80622 0.00000 0.00000 0.00040 0.00040 0.80662 D52 -0.96414 0.00000 0.00000 0.00031 0.00031 -0.96383 D53 1.54618 0.00000 0.00000 0.00025 0.00025 1.54643 D54 -1.21005 0.00000 0.00000 0.00039 0.00039 -1.20966 D55 -2.98041 0.00000 0.00000 0.00030 0.00030 -2.98011 D56 -1.60818 0.00000 0.00000 -0.00009 -0.00009 -1.60827 D57 0.58781 0.00001 0.00000 -0.00005 -0.00005 0.58775 D58 2.61531 0.00001 0.00000 -0.00004 -0.00004 2.61527 D59 1.00539 -0.00001 0.00000 0.00005 0.00005 1.00544 D60 -0.94223 0.00000 0.00000 0.00029 0.00029 -0.94194 D61 -3.04926 -0.00001 0.00000 0.00004 0.00004 -3.04922 D62 -1.10558 0.00000 0.00000 0.00005 0.00005 -1.10553 D63 -3.05320 0.00000 0.00000 0.00029 0.00029 -3.05291 D64 1.12295 -0.00001 0.00000 0.00004 0.00004 1.12299 D65 3.12841 0.00000 0.00000 0.00016 0.00016 3.12857 D66 1.18080 0.00000 0.00000 0.00039 0.00039 1.18119 D67 -0.92624 0.00000 0.00000 0.00015 0.00015 -0.92609 D68 -0.35023 0.00001 0.00000 0.00077 0.00077 -0.34946 D69 0.35469 -0.00001 0.00000 -0.00003 -0.00003 0.35465 D70 -1.94926 0.00001 0.00000 0.00033 0.00033 -1.94892 D71 0.00605 0.00000 0.00000 0.00010 0.00010 0.00615 D72 2.68846 0.00000 0.00000 -0.00001 -0.00001 2.68845 D73 1.20267 0.00000 0.00000 0.00049 0.00049 1.20316 D74 -3.12520 -0.00001 0.00000 0.00025 0.00025 -3.12495 D75 -0.44279 -0.00001 0.00000 0.00014 0.00014 -0.44265 D76 -0.01029 0.00001 0.00000 0.00017 0.00017 -0.01012 D77 3.12312 0.00001 0.00000 0.00005 0.00005 3.12316 D78 -0.00137 0.00000 0.00000 -0.00017 -0.00017 -0.00154 D79 1.86341 -0.00003 0.00000 -0.00088 -0.00088 1.86253 D80 -1.77198 -0.00002 0.00000 -0.00076 -0.00076 -1.77274 D81 -1.86436 0.00003 0.00000 0.00041 0.00041 -1.86395 D82 0.00043 -0.00001 0.00000 -0.00031 -0.00031 0.00012 D83 2.64822 0.00000 0.00000 -0.00019 -0.00019 2.64804 D84 1.76999 0.00002 0.00000 0.00042 0.00042 1.77041 D85 -2.64842 -0.00001 0.00000 -0.00029 -0.00029 -2.64871 D86 -0.00062 0.00000 0.00000 -0.00017 -0.00017 -0.00079 D87 0.67653 0.00000 0.00000 -0.00039 -0.00039 0.67614 D88 2.43587 -0.00002 0.00000 -0.00065 -0.00065 2.43522 D89 -1.25849 -0.00001 0.00000 -0.00071 -0.00071 -1.25920 D90 1.94850 0.00001 0.00000 0.00020 0.00020 1.94870 D91 -1.20420 0.00002 0.00000 0.00047 0.00047 -1.20373 D92 -0.00677 0.00001 0.00000 0.00042 0.00042 -0.00635 D93 3.12371 0.00002 0.00000 0.00070 0.00070 3.12441 D94 -2.68839 0.00001 0.00000 0.00044 0.00044 -2.68795 D95 0.44209 0.00002 0.00000 0.00071 0.00071 0.44281 D96 -0.67875 0.00000 0.00000 0.00003 0.00003 -0.67872 D97 1.25528 0.00002 0.00000 0.00040 0.00040 1.25568 D98 -2.44015 0.00003 0.00000 0.00047 0.00047 -2.43968 D99 0.01056 -0.00002 0.00000 -0.00036 -0.00036 0.01020 D100 -3.12224 -0.00002 0.00000 -0.00058 -0.00058 -3.12282 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.688452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827715 -0.700640 1.441098 2 6 0 0.833710 0.696574 1.439987 3 6 0 1.306334 1.352207 0.305337 4 6 0 2.411021 0.750968 -0.494536 5 6 0 2.403305 -0.771973 -0.494628 6 6 0 1.294171 -1.362201 0.307320 7 1 0 1.161730 2.439687 0.197253 8 1 0 2.376160 1.134020 -1.549019 9 1 0 2.362226 -1.154413 -1.549119 10 1 0 1.140667 -2.448699 0.201572 11 1 0 0.319660 -1.253659 2.245733 12 1 0 0.330211 1.255252 2.243575 13 1 0 3.371843 -1.145059 -0.057794 14 1 0 3.382352 1.114140 -0.055489 15 6 0 -1.458690 1.147475 -0.265625 16 6 0 -0.262731 0.704543 -1.034552 17 6 0 -0.270102 -0.703942 -1.032260 18 6 0 -1.470803 -1.131666 -0.261997 19 1 0 0.169140 1.345936 -1.806930 20 1 0 0.154392 -1.352422 -1.802846 21 8 0 -2.157358 0.012289 0.190889 22 8 0 -1.962911 -2.208579 0.034433 23 8 0 -1.939167 2.230475 0.027720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397227 0.000000 3 C 2.394412 1.393076 0.000000 4 C 2.891488 2.496647 1.490509 0.000000 5 C 2.496920 2.891884 2.520998 1.522960 0.000000 6 C 1.393089 2.394476 2.714436 2.521073 1.490527 7 H 3.394167 2.165739 1.102363 2.211577 3.512117 8 H 3.834639 3.391853 2.151922 1.122443 2.178367 9 H 3.391465 3.833702 3.291969 2.178303 1.122452 10 H 2.165659 3.394207 3.805930 3.512297 2.211416 11 H 1.100630 2.171838 3.395468 3.987655 3.476087 12 H 2.171864 1.100630 2.172323 3.475820 3.988122 13 H 2.986097 3.475209 3.261063 2.169987 1.126092 14 H 3.472660 2.984357 2.120548 1.126118 2.169976 15 C 3.399423 2.892667 2.830772 3.896701 4.318764 16 C 3.048352 2.706582 2.162576 2.728135 3.095054 17 C 2.706051 3.048254 2.915830 3.097471 2.727780 18 C 2.893008 3.398527 3.768817 4.320525 3.897718 19 H 3.895109 3.377246 2.398941 2.665031 3.346515 20 H 3.376589 3.895616 3.617516 3.350865 2.665702 21 O 3.313902 3.312850 3.715594 4.678198 4.678103 22 O 3.469896 4.270431 4.841544 5.307542 4.626833 23 O 4.271382 3.469322 3.373678 4.624481 5.305149 6 7 8 9 10 6 C 0.000000 7 H 3.805786 0.000000 8 H 3.293602 2.495812 0.000000 9 H 2.151810 4.172357 2.288475 0.000000 10 H 1.102372 4.888434 4.174552 2.496458 0.000000 11 H 2.172302 4.306524 4.932580 4.310781 2.506146 12 H 3.395492 2.506341 4.310960 4.931542 4.306492 13 H 2.120656 4.219011 2.899886 1.800962 2.597094 14 H 3.259509 2.598484 1.800958 2.901365 4.217233 15 C 3.768949 2.958153 4.043928 4.641707 4.461770 16 C 2.914788 2.560695 2.722659 3.257437 3.666123 17 C 2.162112 3.666640 3.263104 2.720151 2.560622 18 C 2.832375 4.460460 4.646383 4.043428 2.961291 19 H 3.615211 2.489634 2.232121 3.335841 4.401953 20 H 2.398331 4.404000 3.344111 2.231170 2.488423 21 O 3.716965 4.112012 4.983808 4.981512 4.115039 22 O 3.376300 5.603237 5.701563 4.725010 3.117336 23 O 4.841484 3.112567 4.723385 5.696128 5.604486 11 12 13 14 15 11 H 0.000000 12 H 2.508934 0.000000 13 H 3.825422 4.506587 0.000000 14 H 4.503573 3.823765 2.259224 0.000000 15 C 3.903190 3.083483 5.350977 4.845715 0.000000 16 C 3.864453 3.376533 4.193472 3.796441 1.489213 17 C 3.375685 3.863925 3.795779 4.195227 2.329852 18 C 3.083723 3.901143 4.846968 5.351579 2.279175 19 H 4.817118 4.054721 4.418353 3.666880 2.250519 20 H 4.053154 4.817095 3.666088 4.422320 3.348815 21 O 3.458414 3.456367 5.654499 5.653597 1.408967 22 O 3.318411 4.704981 5.440513 6.294472 3.406959 23 O 4.707554 3.318305 6.293518 5.437987 1.220573 16 17 18 19 20 16 C 0.000000 17 C 1.408506 0.000000 18 C 2.329794 1.489273 0.000000 19 H 1.092916 2.234960 3.348841 0.000000 20 H 2.235033 1.092943 2.250379 2.698401 0.000000 21 O 2.360197 2.360257 1.408935 3.344022 3.343890 22 O 3.538307 2.503471 1.220567 4.535508 2.931138 23 O 2.503463 3.538381 3.406947 2.931435 4.535539 21 22 23 21 O 0.000000 22 O 2.234848 0.000000 23 O 2.234855 4.439122 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846900 -0.699883 1.435724 2 6 0 0.846592 0.697344 1.436516 3 6 0 1.303806 1.356648 0.297686 4 6 0 2.402362 0.761492 -0.515076 5 6 0 2.401502 -0.761466 -0.517230 6 6 0 1.303885 -1.357788 0.295977 7 1 0 1.153132 2.443609 0.192724 8 1 0 2.354232 1.145816 -1.568574 9 1 0 2.350600 -1.142654 -1.571746 10 1 0 1.154125 -2.444824 0.190384 11 1 0 0.350182 -1.256284 2.245091 12 1 0 0.349413 1.252649 2.246353 13 1 0 3.376436 -1.130767 -0.091548 14 1 0 3.376799 1.128451 -0.086175 15 6 0 -1.466355 1.140204 -0.243267 16 6 0 -0.276907 0.703725 -1.025860 17 6 0 -0.277912 -0.704781 -1.025473 18 6 0 -1.468167 -1.138971 -0.242718 19 1 0 0.143588 1.348111 -1.802014 20 1 0 0.141033 -1.350288 -1.801571 21 8 0 -2.154864 0.001255 0.219267 22 8 0 -1.952146 -2.218498 0.057563 23 8 0 -1.948462 2.220623 0.056845 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578655 0.8578306 0.6507903 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6057977961 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000103 0.000035 -0.000118 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515045553581E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9989 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 0.000008188 -0.000024863 -0.000026847 2 6 0.000008873 0.000026939 -0.000027576 3 6 -0.000023226 -0.000007824 0.000026516 4 6 -0.000003323 0.000002319 -0.000014258 5 6 -0.000012173 0.000006492 -0.000018581 6 6 -0.000016338 -0.000014954 0.000064450 7 1 0.000015774 0.000001124 0.000010111 8 1 -0.000004487 0.000002797 0.000011727 9 1 0.000009995 -0.000012450 0.000008447 10 1 -0.000000071 -0.000001081 -0.000000363 11 1 0.000004192 0.000005576 0.000005136 12 1 0.000000573 -0.000008439 0.000002494 13 1 0.000003163 0.000000556 0.000007002 14 1 -0.000000808 0.000002769 0.000000275 15 6 0.000000502 0.000009980 -0.000010386 16 6 0.000005777 -0.000012135 0.000012587 17 6 0.000004628 0.000032077 -0.000009816 18 6 0.000012012 -0.000019384 -0.000005319 19 1 -0.000013932 -0.000015107 -0.000025163 20 1 -0.000013860 0.000026662 -0.000030060 21 8 -0.000010953 0.000001488 -0.000024837 22 8 0.000014194 0.000005717 0.000027839 23 8 0.000011299 -0.000008263 0.000016621 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064450 RMS 0.000016180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028631 RMS 0.000006800 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06668 0.00395 0.01208 0.01318 0.01429 Eigenvalues --- 0.01661 0.02079 0.02169 0.02318 0.02434 Eigenvalues --- 0.02580 0.02841 0.03015 0.03240 0.03326 Eigenvalues --- 0.03661 0.03834 0.04078 0.04148 0.04926 Eigenvalues --- 0.05113 0.05213 0.05436 0.06651 0.06669 Eigenvalues --- 0.06920 0.07106 0.07454 0.07562 0.08964 Eigenvalues --- 0.09303 0.10866 0.11327 0.14178 0.15521 Eigenvalues --- 0.15662 0.17059 0.19794 0.24999 0.25010 Eigenvalues --- 0.25803 0.26317 0.29317 0.29387 0.30315 Eigenvalues --- 0.30882 0.30919 0.31332 0.32626 0.33225 Eigenvalues --- 0.33382 0.33407 0.33456 0.33579 0.33637 Eigenvalues --- 0.36181 0.42854 0.43828 0.44297 0.45006 Eigenvalues --- 0.53979 0.95550 0.96725 Eigenvectors required to have negative eigenvalues: R16 R8 D83 D95 D75 1 -0.53433 -0.52585 -0.14718 0.14399 -0.13249 D5 D85 D47 D94 D80 1 0.13005 0.12749 -0.12513 0.12250 -0.12044 RFO step: Lambda0=3.550135533D-09 Lambda=-2.37526094D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038865 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 0.00001 0.00000 -0.00001 -0.00001 2.64036 R2 2.63256 -0.00003 0.00000 -0.00007 -0.00007 2.63249 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 2.63253 -0.00002 0.00000 -0.00005 -0.00005 2.63248 R5 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07988 R6 2.81665 0.00000 0.00000 -0.00002 -0.00002 2.81664 R7 2.08316 0.00000 0.00000 -0.00002 -0.00002 2.08314 R8 4.08668 0.00001 0.00000 -0.00004 -0.00004 4.08663 R9 2.87798 0.00000 0.00000 0.00007 0.00007 2.87805 R10 2.12111 0.00000 0.00000 -0.00004 -0.00004 2.12107 R11 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R12 2.81669 0.00001 0.00000 0.00002 0.00002 2.81671 R13 2.12113 0.00000 0.00000 0.00000 0.00000 2.12113 R14 2.12801 0.00001 0.00000 0.00004 0.00004 2.12805 R15 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R16 4.08580 0.00001 0.00000 0.00032 0.00032 4.08612 R17 4.21810 0.00000 0.00000 0.00092 0.00092 4.21901 R18 4.21630 0.00000 0.00000 -0.00008 -0.00008 4.21622 R19 2.81420 -0.00001 0.00000 -0.00006 -0.00006 2.81414 R20 2.66256 0.00000 0.00000 -0.00002 -0.00002 2.66255 R21 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R22 2.66169 -0.00002 0.00000 -0.00004 -0.00004 2.66165 R23 2.06531 0.00000 0.00000 0.00000 0.00000 2.06531 R24 2.81432 -0.00001 0.00000 -0.00007 -0.00007 2.81424 R25 2.06536 0.00000 0.00000 -0.00002 -0.00003 2.06534 R26 2.66250 0.00000 0.00000 0.00000 0.00000 2.66250 R27 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 A1 2.06326 0.00000 0.00000 0.00004 0.00004 2.06330 A2 2.10019 -0.00001 0.00000 -0.00004 -0.00004 2.10015 A3 2.10707 0.00001 0.00000 0.00002 0.00002 2.10709 A4 2.06319 0.00001 0.00000 0.00003 0.00003 2.06322 A5 2.10024 -0.00001 0.00000 -0.00006 -0.00006 2.10017 A6 2.10712 0.00001 0.00000 0.00004 0.00004 2.10716 A7 2.09289 0.00000 0.00000 -0.00010 -0.00010 2.09279 A8 2.09398 0.00000 0.00000 0.00001 0.00001 2.09398 A9 1.68861 0.00000 0.00000 0.00016 0.00016 1.68877 A10 2.02922 0.00000 0.00000 -0.00005 -0.00005 2.02917 A11 1.65534 0.00000 0.00000 0.00003 0.00003 1.65536 A12 1.71077 0.00001 0.00000 0.00019 0.00019 1.71096 A13 1.98193 0.00000 0.00000 0.00000 0.00000 1.98194 A14 1.92141 0.00000 0.00000 -0.00006 -0.00006 1.92135 A15 1.87545 0.00000 0.00000 -0.00012 -0.00012 1.87533 A16 1.91883 0.00000 0.00000 0.00014 0.00014 1.91897 A17 1.90381 0.00000 0.00000 0.00000 0.00000 1.90380 A18 1.85772 0.00000 0.00000 0.00004 0.00004 1.85776 A19 1.98201 0.00000 0.00000 0.00001 0.00001 1.98201 A20 1.91873 0.00000 0.00000 0.00009 0.00009 1.91882 A21 1.90385 0.00000 0.00000 0.00001 0.00001 1.90385 A22 1.92123 0.00001 0.00000 -0.00001 -0.00001 1.92122 A23 1.87560 0.00000 0.00000 -0.00004 -0.00004 1.87556 A24 1.85774 0.00000 0.00000 -0.00007 -0.00007 1.85767 A25 2.09323 0.00000 0.00000 0.00002 0.00002 2.09325 A26 2.09381 0.00000 0.00000 0.00003 0.00003 2.09384 A27 1.68848 0.00000 0.00000 0.00002 0.00002 1.68850 A28 2.02895 0.00000 0.00000 -0.00001 -0.00001 2.02893 A29 1.65536 -0.00001 0.00000 -0.00026 -0.00026 1.65510 A30 1.71114 0.00000 0.00000 0.00014 0.00014 1.71128 A31 1.74331 0.00001 0.00000 -0.00004 -0.00004 1.74327 A32 1.74496 0.00000 0.00000 0.00033 0.00033 1.74529 A33 1.90275 0.00000 0.00000 -0.00002 -0.00002 1.90273 A34 2.35199 0.00001 0.00000 0.00004 0.00004 2.35203 A35 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02838 A36 1.74538 -0.00001 0.00000 -0.00035 -0.00035 1.74503 A37 1.87787 0.00000 0.00000 -0.00005 -0.00005 1.87782 A38 1.54619 0.00001 0.00000 0.00052 0.00052 1.54671 A39 1.86751 0.00000 0.00000 0.00000 0.00000 1.86751 A40 2.10330 0.00000 0.00000 0.00014 0.00014 2.10343 A41 2.20195 0.00000 0.00000 -0.00022 -0.00022 2.20173 A42 1.87724 0.00001 0.00000 0.00006 0.00006 1.87730 A43 1.74713 -0.00002 0.00000 -0.00062 -0.00062 1.74650 A44 1.54598 0.00001 0.00000 0.00048 0.00048 1.54647 A45 1.86739 0.00001 0.00000 0.00004 0.00004 1.86743 A46 2.20204 -0.00001 0.00000 -0.00024 -0.00024 2.20179 A47 2.10295 0.00000 0.00000 0.00021 0.00021 2.10315 A48 1.90279 -0.00001 0.00000 -0.00004 -0.00004 1.90275 A49 2.35191 0.00001 0.00000 0.00008 0.00008 2.35199 A50 2.02845 0.00000 0.00000 -0.00004 -0.00004 2.02840 A51 1.82692 -0.00001 0.00000 -0.00028 -0.00028 1.82664 A52 1.82502 0.00000 0.00000 -0.00043 -0.00043 1.82460 A53 1.88429 0.00000 0.00000 0.00003 0.00003 1.88431 D1 -0.00044 0.00000 0.00000 -0.00005 -0.00005 -0.00050 D2 2.97227 0.00000 0.00000 -0.00002 -0.00002 2.97224 D3 -2.97299 0.00000 0.00000 -0.00016 -0.00016 -2.97315 D4 -0.00028 0.00000 0.00000 -0.00012 -0.00012 -0.00041 D5 0.58765 0.00000 0.00000 -0.00011 -0.00011 0.58754 D6 -2.95380 0.00000 0.00000 0.00000 0.00000 -2.95380 D7 -1.15014 0.00001 0.00000 0.00018 0.00018 -1.14996 D8 -2.72368 0.00000 0.00000 -0.00001 -0.00001 -2.72369 D9 0.01806 0.00000 0.00000 0.00009 0.00009 0.01815 D10 1.82172 0.00001 0.00000 0.00027 0.00027 1.82199 D11 -0.58802 0.00000 0.00000 -0.00009 -0.00009 -0.58811 D12 2.95309 0.00001 0.00000 0.00034 0.00034 2.95343 D13 1.14975 0.00000 0.00000 0.00002 0.00002 1.14976 D14 2.72315 0.00000 0.00000 -0.00011 -0.00011 2.72304 D15 -0.01893 0.00001 0.00000 0.00032 0.00032 -0.01861 D16 -1.82227 0.00000 0.00000 0.00000 0.00000 -1.82227 D17 0.56373 0.00000 0.00000 0.00039 0.00039 0.56412 D18 2.72362 0.00000 0.00000 0.00053 0.00053 2.72414 D19 -1.54331 0.00000 0.00000 0.00047 0.00047 -1.54283 D20 -2.96305 -0.00001 0.00000 -0.00001 -0.00001 -2.96306 D21 -0.80317 -0.00001 0.00000 0.00013 0.00013 -0.80304 D22 1.21309 -0.00001 0.00000 0.00008 0.00008 1.21317 D23 -1.19298 0.00000 0.00000 0.00021 0.00021 -1.19277 D24 0.96690 0.00000 0.00000 0.00035 0.00035 0.96725 D25 2.98317 0.00000 0.00000 0.00029 0.00029 2.98346 D26 0.94424 0.00000 0.00000 0.00003 0.00003 0.94427 D27 -1.00276 0.00000 0.00000 0.00019 0.00019 -1.00257 D28 3.05178 0.00000 0.00000 0.00024 0.00024 3.05202 D29 3.05489 0.00000 0.00000 -0.00004 -0.00004 3.05484 D30 1.10789 0.00000 0.00000 0.00012 0.00012 1.10801 D31 -1.12076 0.00000 0.00000 0.00017 0.00017 -1.12059 D32 -1.17900 0.00000 0.00000 -0.00006 -0.00006 -1.17906 D33 -3.12600 0.00000 0.00000 0.00011 0.00011 -3.12590 D34 0.92854 0.00000 0.00000 0.00015 0.00015 0.92869 D35 -0.00195 0.00000 0.00000 -0.00053 -0.00053 -0.00249 D36 2.15907 0.00001 0.00000 -0.00047 -0.00047 2.15860 D37 -2.09322 0.00000 0.00000 -0.00050 -0.00050 -2.09372 D38 -2.16324 0.00000 0.00000 -0.00057 -0.00057 -2.16381 D39 -0.00222 0.00000 0.00000 -0.00050 -0.00050 -0.00272 D40 2.02868 0.00000 0.00000 -0.00053 -0.00053 2.02815 D41 2.08904 0.00000 0.00000 -0.00069 -0.00069 2.08835 D42 -2.03312 0.00000 0.00000 -0.00062 -0.00062 -2.03374 D43 -0.00222 0.00000 0.00000 -0.00065 -0.00065 -0.00287 D44 -0.59144 0.00000 0.00000 -0.00051 -0.00051 -0.59195 D45 1.60469 0.00000 0.00000 -0.00045 -0.00045 1.60424 D46 -2.61886 0.00000 0.00000 -0.00036 -0.00036 -2.61922 D47 -0.56080 0.00000 0.00000 0.00043 0.00043 -0.56037 D48 2.96629 0.00000 0.00000 0.00032 0.00032 2.96661 D49 1.19584 0.00000 0.00000 0.00030 0.00030 1.19614 D50 -2.72047 0.00000 0.00000 0.00031 0.00031 -2.72016 D51 0.80662 0.00000 0.00000 0.00020 0.00020 0.80682 D52 -0.96383 0.00000 0.00000 0.00019 0.00019 -0.96365 D53 1.54643 0.00000 0.00000 0.00042 0.00042 1.54686 D54 -1.20966 0.00000 0.00000 0.00031 0.00031 -1.20935 D55 -2.98011 0.00000 0.00000 0.00029 0.00029 -2.97982 D56 -1.60827 0.00000 0.00000 0.00006 0.00006 -1.60821 D57 0.58775 0.00001 0.00000 0.00012 0.00012 0.58788 D58 2.61527 0.00001 0.00000 0.00004 0.00004 2.61531 D59 1.00544 -0.00001 0.00000 0.00002 0.00002 1.00547 D60 -0.94194 -0.00001 0.00000 0.00021 0.00021 -0.94172 D61 -3.04922 -0.00001 0.00000 -0.00004 -0.00004 -3.04926 D62 -1.10553 0.00000 0.00000 0.00005 0.00005 -1.10548 D63 -3.05291 0.00000 0.00000 0.00024 0.00024 -3.05267 D64 1.12299 0.00000 0.00000 -0.00002 -0.00002 1.12298 D65 3.12857 0.00000 0.00000 0.00009 0.00009 3.12866 D66 1.18119 0.00000 0.00000 0.00028 0.00028 1.18147 D67 -0.92609 0.00000 0.00000 0.00003 0.00003 -0.92606 D68 -0.34946 0.00001 0.00000 0.00094 0.00094 -0.34853 D69 0.35465 -0.00001 0.00000 -0.00021 -0.00021 0.35444 D70 -1.94892 0.00000 0.00000 0.00016 0.00016 -1.94877 D71 0.00615 0.00000 0.00000 -0.00004 -0.00004 0.00611 D72 2.68845 0.00000 0.00000 -0.00027 -0.00027 2.68818 D73 1.20316 0.00000 0.00000 -0.00010 -0.00010 1.20306 D74 -3.12495 -0.00001 0.00000 -0.00029 -0.00029 -3.12524 D75 -0.44265 -0.00001 0.00000 -0.00053 -0.00053 -0.44317 D76 -0.01012 0.00001 0.00000 0.00046 0.00046 -0.00966 D77 3.12316 0.00001 0.00000 0.00067 0.00067 3.12383 D78 -0.00154 0.00000 0.00000 -0.00014 -0.00014 -0.00168 D79 1.86253 -0.00002 0.00000 -0.00080 -0.00080 1.86173 D80 -1.77274 -0.00001 0.00000 -0.00072 -0.00072 -1.77346 D81 -1.86395 0.00001 0.00000 0.00028 0.00028 -1.86367 D82 0.00012 -0.00001 0.00000 -0.00038 -0.00038 -0.00026 D83 2.64804 0.00000 0.00000 -0.00030 -0.00030 2.64774 D84 1.77041 0.00001 0.00000 0.00041 0.00041 1.77082 D85 -2.64871 -0.00001 0.00000 -0.00025 -0.00025 -2.64896 D86 -0.00079 0.00000 0.00000 -0.00017 -0.00017 -0.00096 D87 0.67614 0.00000 0.00000 -0.00050 -0.00050 0.67564 D88 2.43522 -0.00001 0.00000 -0.00059 -0.00059 2.43463 D89 -1.25920 -0.00001 0.00000 -0.00078 -0.00078 -1.25999 D90 1.94870 0.00001 0.00000 0.00051 0.00051 1.94921 D91 -1.20373 0.00001 0.00000 0.00103 0.00103 -1.20270 D92 -0.00635 0.00001 0.00000 0.00068 0.00068 -0.00567 D93 3.12441 0.00001 0.00000 0.00120 0.00120 3.12561 D94 -2.68795 0.00001 0.00000 0.00075 0.00075 -2.68720 D95 0.44281 0.00001 0.00000 0.00127 0.00127 0.44408 D96 -0.67872 0.00000 0.00000 0.00011 0.00011 -0.67861 D97 1.25568 0.00001 0.00000 0.00051 0.00051 1.25619 D98 -2.43968 0.00002 0.00000 0.00053 0.00053 -2.43915 D99 0.01020 -0.00001 0.00000 -0.00070 -0.00070 0.00950 D100 -3.12282 -0.00001 0.00000 -0.00111 -0.00111 -3.12393 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002918 0.001800 NO RMS Displacement 0.000389 0.001200 YES Predicted change in Energy=-1.169702D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827557 -0.700740 1.441015 2 6 0 0.833426 0.696468 1.439890 3 6 0 1.306063 1.352160 0.305312 4 6 0 2.410949 0.750993 -0.494324 5 6 0 2.403101 -0.771985 -0.494746 6 6 0 1.294078 -1.362306 0.307308 7 1 0 1.161643 2.439669 0.197381 8 1 0 2.376501 1.134414 -1.548665 9 1 0 2.361840 -1.154287 -1.549282 10 1 0 1.140676 -2.448820 0.201581 11 1 0 0.319603 -1.253755 2.245713 12 1 0 0.329823 1.255044 2.243475 13 1 0 3.371697 -1.145267 -0.058154 14 1 0 3.382107 1.113985 -0.054731 15 6 0 -1.458482 1.147574 -0.265870 16 6 0 -0.262685 0.704573 -1.034948 17 6 0 -0.270102 -0.703892 -1.032575 18 6 0 -1.470356 -1.131580 -0.261672 19 1 0 0.169053 1.345713 -1.807608 20 1 0 0.154089 -1.352206 -1.803449 21 8 0 -2.157118 0.012428 0.190763 22 8 0 -1.961812 -2.208450 0.035977 23 8 0 -1.938776 2.230579 0.027729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397221 0.000000 3 C 2.394408 1.393049 0.000000 4 C 2.891400 2.496545 1.490500 0.000000 5 C 2.496915 2.891894 2.521026 1.522998 0.000000 6 C 1.393055 2.394471 2.714493 2.521120 1.490537 7 H 3.394172 2.165711 1.102353 2.211526 3.512118 8 H 3.834736 3.391804 2.151855 1.122422 2.178487 9 H 3.391402 3.833601 3.291878 2.178404 1.122455 10 H 2.165646 3.394208 3.805990 3.512361 2.211417 11 H 1.100628 2.171805 3.395447 3.987549 3.476087 12 H 2.171813 1.100623 2.172315 3.475729 3.988130 13 H 2.986262 3.475478 3.261303 2.170043 1.126114 14 H 3.472205 2.983955 2.120451 1.126123 2.170011 15 C 3.399367 2.892397 2.830339 3.896404 4.318439 16 C 3.048594 2.706723 2.162553 2.728140 3.094908 17 C 2.706199 3.048257 2.915749 3.097490 2.727620 18 C 2.892260 3.397718 3.768148 4.320039 3.897088 19 H 3.895529 3.377744 2.399429 2.665427 3.346523 20 H 3.377057 3.895871 3.617666 3.351219 2.665973 21 O 3.313612 3.312339 3.715055 4.677827 4.677694 22 O 3.468127 4.268827 4.840403 5.306653 4.625750 23 O 4.271137 3.468833 3.373078 4.624048 5.304740 6 7 8 9 10 6 C 0.000000 7 H 3.805868 0.000000 8 H 3.293916 2.495646 0.000000 9 H 2.151817 4.172268 2.288748 0.000000 10 H 1.102372 4.888535 4.174947 2.496513 0.000000 11 H 2.172280 4.306516 4.932695 4.310756 2.506156 12 H 3.395445 2.506344 4.310889 4.931427 4.306439 13 H 2.120654 4.219171 2.899825 1.800933 2.596954 14 H 3.259288 2.598357 1.800971 2.901670 4.217024 15 C 3.768901 2.957899 4.043864 4.641182 4.461859 16 C 2.914987 2.560840 2.722861 3.256997 3.666376 17 C 2.162280 3.666696 3.263469 2.719735 2.560900 18 C 2.831795 4.460041 4.646438 4.042793 2.960947 19 H 3.615510 2.490372 2.232605 3.335423 4.402201 20 H 2.398952 4.404180 3.344743 2.231129 2.489189 21 O 3.716750 4.111657 4.983791 4.980960 4.115009 22 O 3.374967 5.602413 5.701473 4.724222 3.116189 23 O 4.841315 3.112089 4.723157 5.695575 5.604464 11 12 13 14 15 11 H 0.000000 12 H 2.508821 0.000000 13 H 3.825553 4.506882 0.000000 14 H 4.503018 3.823360 2.259279 0.000000 15 C 3.903334 3.083244 5.350785 4.845308 0.000000 16 C 3.864821 3.376705 4.193420 3.796439 1.489181 17 C 3.375985 3.863915 3.795658 4.195175 2.329809 18 C 3.083157 3.900305 4.846348 5.350867 2.279189 19 H 4.817604 4.055285 4.418428 3.667422 2.250575 20 H 4.053739 4.817284 3.666318 4.422693 3.348647 21 O 3.458350 3.455806 5.654204 5.653027 1.408958 22 O 3.316508 4.703236 5.439259 6.293193 3.406957 23 O 4.707474 3.317792 6.293238 5.437405 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408487 0.000000 18 C 2.329782 1.489233 0.000000 19 H 1.092914 2.234819 3.348815 0.000000 20 H 2.234868 1.092930 2.250460 2.697964 0.000000 21 O 2.360150 2.360190 1.408934 3.343981 3.343768 22 O 3.538307 2.503474 1.220563 4.535578 2.931498 23 O 2.503449 3.538338 3.406946 2.931619 4.535377 21 22 23 21 O 0.000000 22 O 2.234816 0.000000 23 O 2.234826 4.439096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846641 -0.700278 1.435441 2 6 0 0.845852 0.696942 1.436693 3 6 0 1.303046 1.356806 0.298211 4 6 0 2.402051 0.762278 -0.514387 5 6 0 2.401442 -0.760717 -0.517384 6 6 0 1.303993 -1.357686 0.295596 7 1 0 1.152294 2.443794 0.193750 8 1 0 2.354360 1.147316 -1.567621 9 1 0 2.350578 -1.141424 -1.572078 10 1 0 1.154625 -2.444739 0.189638 11 1 0 0.350070 -1.257075 2.244623 12 1 0 0.348332 1.251744 2.246656 13 1 0 3.376476 -1.130110 -0.091955 14 1 0 3.376176 1.129158 -0.084699 15 6 0 -1.466521 1.139990 -0.243367 16 6 0 -0.277032 0.704009 -1.026116 17 6 0 -0.277724 -0.704478 -1.026124 18 6 0 -1.467508 -1.139199 -0.243021 19 1 0 0.143256 1.348512 -1.802284 20 1 0 0.141170 -1.349451 -1.802676 21 8 0 -2.154762 0.000748 0.218819 22 8 0 -1.950583 -2.218906 0.058049 23 8 0 -1.948752 2.220190 0.057305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578129 0.8580563 0.6509335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6204462216 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000115 0.000035 -0.000133 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. 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(RAM1) = -0.515046749907E-01 A.U. after 10 cycles NFock= 9 Conv=0.99D-08 -V/T= 0.9989 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 0.000001426 -0.000029434 -0.000007842 2 6 -0.000007867 0.000027299 -0.000006157 3 6 -0.000000385 0.000001919 0.000015118 4 6 0.000002045 -0.000025250 -0.000011098 5 6 0.000003469 0.000018805 -0.000012064 6 6 0.000008705 -0.000008464 0.000017005 7 1 -0.000000069 0.000006788 0.000000987 8 1 -0.000001145 -0.000009938 -0.000001042 9 1 0.000007290 -0.000001816 0.000009546 10 1 -0.000006862 0.000001617 -0.000004235 11 1 -0.000001501 0.000000720 0.000004992 12 1 -0.000002669 -0.000000626 0.000006408 13 1 -0.000005062 0.000011347 0.000003414 14 1 0.000004634 -0.000002961 -0.000007505 15 6 -0.000005730 0.000013485 0.000003180 16 6 0.000013303 -0.000007191 -0.000002338 17 6 0.000015460 0.000016929 -0.000012955 18 6 0.000000510 -0.000020428 0.000003011 19 1 -0.000002320 0.000001597 -0.000006195 20 1 0.000000647 0.000002002 -0.000008937 21 8 -0.000019703 0.000002077 -0.000002180 22 8 -0.000002535 -0.000011305 0.000008990 23 8 -0.000001641 0.000012826 0.000009897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029434 RMS 0.000010072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023823 RMS 0.000005202 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06933 0.00343 0.00952 0.01188 0.01369 Eigenvalues --- 0.01648 0.02040 0.02137 0.02311 0.02410 Eigenvalues --- 0.02507 0.02833 0.03020 0.03195 0.03291 Eigenvalues --- 0.03673 0.03845 0.04044 0.04126 0.04921 Eigenvalues --- 0.05104 0.05211 0.05430 0.06639 0.06655 Eigenvalues --- 0.06884 0.07101 0.07446 0.07563 0.08946 Eigenvalues --- 0.09263 0.10850 0.11327 0.14172 0.15468 Eigenvalues --- 0.15662 0.17057 0.19757 0.24998 0.25008 Eigenvalues --- 0.25810 0.26320 0.29320 0.29387 0.30305 Eigenvalues --- 0.30883 0.30919 0.31332 0.32639 0.33225 Eigenvalues --- 0.33384 0.33408 0.33458 0.33579 0.33636 Eigenvalues --- 0.36161 0.42854 0.43929 0.44311 0.45009 Eigenvalues --- 0.54095 0.95550 0.96767 Eigenvectors required to have negative eigenvalues: R16 R8 D83 D95 D5 1 -0.54018 -0.52551 -0.14730 0.13377 0.13005 D85 D75 R4 D80 D47 1 0.12845 -0.12522 0.12337 -0.12296 -0.12277 RFO step: Lambda0=9.931915013D-10 Lambda=-5.58937670D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019236 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00002 0.00000 0.00004 0.00004 2.64041 R2 2.63249 0.00000 0.00000 0.00001 0.00001 2.63251 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63248 0.00000 0.00000 0.00001 0.00001 2.63250 R5 2.07988 0.00001 0.00000 0.00001 0.00001 2.07989 R6 2.81664 0.00002 0.00000 0.00005 0.00005 2.81669 R7 2.08314 0.00001 0.00000 0.00002 0.00002 2.08316 R8 4.08663 0.00000 0.00000 -0.00006 -0.00006 4.08658 R9 2.87805 -0.00002 0.00000 -0.00006 -0.00006 2.87799 R10 2.12107 0.00000 0.00000 0.00000 0.00000 2.12107 R11 2.12806 0.00000 0.00000 0.00000 0.00000 2.12807 R12 2.81671 0.00001 0.00000 0.00000 0.00000 2.81670 R13 2.12113 -0.00001 0.00000 -0.00002 -0.00002 2.12111 R14 2.12805 -0.00001 0.00000 -0.00001 -0.00001 2.12804 R15 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R16 4.08612 0.00000 0.00000 0.00001 0.00001 4.08613 R17 4.21901 0.00000 0.00000 -0.00018 -0.00018 4.21883 R18 4.21622 0.00000 0.00000 0.00017 0.00017 4.21639 R19 2.81414 0.00002 0.00000 0.00005 0.00005 2.81419 R20 2.66255 0.00002 0.00000 0.00003 0.00003 2.66257 R21 2.30654 0.00001 0.00000 0.00001 0.00001 2.30655 R22 2.66165 0.00000 0.00000 0.00002 0.00002 2.66168 R23 2.06531 0.00000 0.00000 0.00001 0.00001 2.06532 R24 2.81424 0.00002 0.00000 0.00004 0.00004 2.81428 R25 2.06534 0.00000 0.00000 0.00001 0.00001 2.06535 R26 2.66250 0.00002 0.00000 0.00004 0.00004 2.66254 R27 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.06330 0.00000 0.00000 -0.00001 -0.00001 2.06330 A2 2.10015 0.00000 0.00000 -0.00001 -0.00001 2.10014 A3 2.10709 0.00000 0.00000 0.00002 0.00002 2.10711 A4 2.06322 0.00000 0.00000 -0.00001 -0.00001 2.06321 A5 2.10017 0.00000 0.00000 -0.00001 -0.00001 2.10016 A6 2.10716 0.00001 0.00000 0.00002 0.00002 2.10718 A7 2.09279 0.00000 0.00000 0.00004 0.00004 2.09283 A8 2.09398 0.00000 0.00000 -0.00001 -0.00001 2.09397 A9 1.68877 0.00000 0.00000 -0.00005 -0.00005 1.68871 A10 2.02917 0.00000 0.00000 -0.00002 -0.00002 2.02915 A11 1.65536 0.00000 0.00000 -0.00001 -0.00001 1.65535 A12 1.71096 0.00000 0.00000 0.00004 0.00004 1.71100 A13 1.98194 0.00000 0.00000 0.00002 0.00002 1.98196 A14 1.92135 0.00000 0.00000 0.00002 0.00002 1.92137 A15 1.87533 0.00000 0.00000 0.00003 0.00003 1.87536 A16 1.91897 0.00000 0.00000 -0.00001 -0.00001 1.91896 A17 1.90380 0.00000 0.00000 -0.00005 -0.00005 1.90375 A18 1.85776 0.00000 0.00000 -0.00002 -0.00002 1.85773 A19 1.98201 0.00001 0.00000 0.00000 0.00000 1.98202 A20 1.91882 0.00000 0.00000 0.00005 0.00005 1.91887 A21 1.90385 0.00000 0.00000 -0.00006 -0.00006 1.90380 A22 1.92122 0.00000 0.00000 0.00001 0.00001 1.92123 A23 1.87556 0.00000 0.00000 0.00000 0.00000 1.87556 A24 1.85767 0.00000 0.00000 0.00000 0.00000 1.85767 A25 2.09325 0.00000 0.00000 -0.00002 -0.00002 2.09323 A26 2.09384 0.00000 0.00000 0.00001 0.00001 2.09386 A27 1.68850 0.00000 0.00000 0.00000 0.00001 1.68851 A28 2.02893 0.00000 0.00000 0.00001 0.00001 2.02895 A29 1.65510 0.00000 0.00000 0.00001 0.00001 1.65511 A30 1.71128 0.00000 0.00000 -0.00003 -0.00003 1.71126 A31 1.74327 0.00000 0.00000 0.00008 0.00008 1.74335 A32 1.74529 0.00000 0.00000 -0.00016 -0.00016 1.74513 A33 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A34 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A35 2.02838 0.00000 0.00000 0.00000 0.00000 2.02839 A36 1.74503 0.00000 0.00000 0.00022 0.00022 1.74524 A37 1.87782 0.00000 0.00000 -0.00005 -0.00005 1.87777 A38 1.54671 0.00000 0.00000 -0.00007 -0.00007 1.54664 A39 1.86751 0.00000 0.00000 0.00000 0.00000 1.86751 A40 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A41 2.20173 -0.00001 0.00000 -0.00005 -0.00005 2.20168 A42 1.87730 0.00000 0.00000 0.00005 0.00005 1.87735 A43 1.74650 0.00000 0.00000 -0.00010 -0.00010 1.74641 A44 1.54647 0.00000 0.00000 0.00005 0.00005 1.54652 A45 1.86743 0.00000 0.00000 0.00001 0.00001 1.86743 A46 2.20179 0.00000 0.00000 -0.00007 -0.00007 2.20172 A47 2.10315 0.00000 0.00000 0.00006 0.00006 2.10321 A48 1.90275 -0.00001 0.00000 -0.00001 -0.00001 1.90274 A49 2.35199 0.00000 0.00000 0.00001 0.00001 2.35200 A50 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A51 1.82664 0.00000 0.00000 -0.00008 -0.00008 1.82657 A52 1.82460 0.00000 0.00000 0.00019 0.00019 1.82478 A53 1.88431 0.00000 0.00000 0.00002 0.00002 1.88433 D1 -0.00050 0.00000 0.00000 0.00005 0.00005 -0.00045 D2 2.97224 0.00000 0.00000 0.00006 0.00006 2.97230 D3 -2.97315 0.00000 0.00000 0.00005 0.00005 -2.97310 D4 -0.00041 0.00000 0.00000 0.00006 0.00006 -0.00035 D5 0.58754 0.00000 0.00000 0.00003 0.00003 0.58758 D6 -2.95380 0.00000 0.00000 0.00005 0.00005 -2.95376 D7 -1.14996 0.00000 0.00000 0.00002 0.00002 -1.14993 D8 -2.72369 0.00000 0.00000 0.00003 0.00003 -2.72366 D9 0.01815 0.00000 0.00000 0.00004 0.00004 0.01819 D10 1.82199 0.00000 0.00000 0.00002 0.00002 1.82201 D11 -0.58811 0.00001 0.00000 0.00009 0.00009 -0.58802 D12 2.95343 0.00000 0.00000 0.00007 0.00007 2.95349 D13 1.14976 0.00000 0.00000 0.00006 0.00006 1.14982 D14 2.72304 0.00000 0.00000 0.00008 0.00008 2.72312 D15 -0.01861 0.00000 0.00000 0.00006 0.00006 -0.01855 D16 -1.82227 0.00000 0.00000 0.00005 0.00005 -1.82223 D17 0.56412 0.00000 0.00000 -0.00030 -0.00030 0.56382 D18 2.72414 0.00000 0.00000 -0.00028 -0.00028 2.72387 D19 -1.54283 0.00000 0.00000 -0.00028 -0.00028 -1.54311 D20 -2.96306 0.00000 0.00000 -0.00028 -0.00028 -2.96334 D21 -0.80304 0.00000 0.00000 -0.00025 -0.00025 -0.80329 D22 1.21317 0.00000 0.00000 -0.00025 -0.00025 1.21292 D23 -1.19277 0.00000 0.00000 -0.00024 -0.00024 -1.19302 D24 0.96725 0.00000 0.00000 -0.00022 -0.00022 0.96703 D25 2.98346 0.00000 0.00000 -0.00022 -0.00022 2.98324 D26 0.94427 0.00000 0.00000 -0.00020 -0.00020 0.94407 D27 -1.00257 0.00000 0.00000 -0.00027 -0.00027 -1.00284 D28 3.05202 0.00000 0.00000 -0.00018 -0.00018 3.05184 D29 3.05484 0.00000 0.00000 -0.00016 -0.00016 3.05468 D30 1.10801 0.00000 0.00000 -0.00024 -0.00024 1.10777 D31 -1.12059 0.00000 0.00000 -0.00015 -0.00015 -1.12074 D32 -1.17906 0.00000 0.00000 -0.00018 -0.00018 -1.17924 D33 -3.12590 0.00000 0.00000 -0.00026 -0.00026 -3.12616 D34 0.92869 0.00000 0.00000 -0.00017 -0.00017 0.92852 D35 -0.00249 0.00000 0.00000 0.00037 0.00037 -0.00212 D36 2.15860 0.00000 0.00000 0.00042 0.00042 2.15902 D37 -2.09372 0.00000 0.00000 0.00041 0.00041 -2.09331 D38 -2.16381 0.00000 0.00000 0.00033 0.00033 -2.16348 D39 -0.00272 0.00000 0.00000 0.00038 0.00038 -0.00234 D40 2.02815 0.00000 0.00000 0.00037 0.00037 2.02852 D41 2.08835 0.00000 0.00000 0.00039 0.00039 2.08874 D42 -2.03374 0.00001 0.00000 0.00044 0.00044 -2.03330 D43 -0.00287 0.00000 0.00000 0.00043 0.00043 -0.00244 D44 -0.59195 0.00000 0.00000 0.00029 0.00029 -0.59166 D45 1.60424 0.00000 0.00000 0.00032 0.00032 1.60456 D46 -2.61922 0.00000 0.00000 0.00025 0.00025 -2.61897 D47 -0.56037 0.00000 0.00000 -0.00026 -0.00026 -0.56063 D48 2.96661 0.00000 0.00000 -0.00027 -0.00027 2.96634 D49 1.19614 0.00000 0.00000 -0.00025 -0.00025 1.19589 D50 -2.72016 0.00000 0.00000 -0.00033 -0.00033 -2.72049 D51 0.80682 0.00000 0.00000 -0.00034 -0.00034 0.80648 D52 -0.96365 0.00000 0.00000 -0.00032 -0.00032 -0.96397 D53 1.54686 0.00000 0.00000 -0.00033 -0.00033 1.54652 D54 -1.20935 -0.00001 0.00000 -0.00034 -0.00034 -1.20969 D55 -2.97982 0.00000 0.00000 -0.00032 -0.00032 -2.98014 D56 -1.60821 0.00000 0.00000 0.00035 0.00035 -1.60786 D57 0.58788 0.00000 0.00000 0.00039 0.00039 0.58827 D58 2.61531 0.00000 0.00000 0.00039 0.00039 2.61570 D59 1.00547 0.00000 0.00000 -0.00023 -0.00023 1.00523 D60 -0.94172 0.00000 0.00000 -0.00022 -0.00022 -0.94194 D61 -3.04926 0.00000 0.00000 -0.00028 -0.00028 -3.04954 D62 -1.10548 0.00000 0.00000 -0.00022 -0.00022 -1.10570 D63 -3.05267 0.00000 0.00000 -0.00020 -0.00020 -3.05287 D64 1.12298 0.00000 0.00000 -0.00026 -0.00026 1.12271 D65 3.12866 0.00000 0.00000 -0.00023 -0.00023 3.12843 D66 1.18147 0.00000 0.00000 -0.00021 -0.00021 1.18126 D67 -0.92606 0.00000 0.00000 -0.00027 -0.00027 -0.92634 D68 -0.34853 0.00000 0.00000 -0.00044 -0.00044 -0.34896 D69 0.35444 0.00000 0.00000 -0.00060 -0.00060 0.35384 D70 -1.94877 0.00000 0.00000 -0.00016 -0.00016 -1.94893 D71 0.00611 0.00000 0.00000 -0.00013 -0.00013 0.00598 D72 2.68818 0.00000 0.00000 -0.00020 -0.00020 2.68797 D73 1.20306 0.00000 0.00000 -0.00014 -0.00014 1.20292 D74 -3.12524 0.00000 0.00000 -0.00011 -0.00011 -3.12536 D75 -0.44317 0.00000 0.00000 -0.00019 -0.00019 -0.44336 D76 -0.00966 0.00000 0.00000 0.00023 0.00023 -0.00943 D77 3.12383 0.00000 0.00000 0.00022 0.00022 3.12405 D78 -0.00168 0.00000 0.00000 0.00029 0.00029 -0.00139 D79 1.86173 0.00000 0.00000 0.00020 0.00020 1.86193 D80 -1.77346 0.00000 0.00000 0.00021 0.00021 -1.77325 D81 -1.86367 0.00000 0.00000 0.00006 0.00006 -1.86361 D82 -0.00026 0.00000 0.00000 -0.00002 -0.00002 -0.00029 D83 2.64774 0.00000 0.00000 -0.00002 -0.00002 2.64772 D84 1.77082 0.00000 0.00000 0.00013 0.00012 1.77094 D85 -2.64896 0.00000 0.00000 0.00004 0.00004 -2.64892 D86 -0.00096 0.00000 0.00000 0.00005 0.00005 -0.00092 D87 0.67564 0.00000 0.00000 0.00023 0.00023 0.67587 D88 2.43463 0.00000 0.00000 0.00044 0.00044 2.43507 D89 -1.25999 0.00000 0.00000 0.00036 0.00036 -1.25962 D90 1.94921 0.00000 0.00000 0.00019 0.00019 1.94940 D91 -1.20270 0.00000 0.00000 0.00030 0.00030 -1.20241 D92 -0.00567 0.00000 0.00000 0.00017 0.00017 -0.00550 D93 3.12561 0.00000 0.00000 0.00028 0.00028 3.12588 D94 -2.68720 0.00000 0.00000 0.00020 0.00020 -2.68699 D95 0.44408 0.00000 0.00000 0.00031 0.00031 0.44439 D96 -0.67861 0.00000 0.00000 0.00030 0.00030 -0.67831 D97 1.25619 0.00000 0.00000 0.00039 0.00039 1.25658 D98 -2.43915 0.00000 0.00000 0.00038 0.00038 -2.43877 D99 0.00950 0.00000 0.00000 -0.00025 -0.00025 0.00925 D100 -3.12393 0.00000 0.00000 -0.00033 -0.00033 -3.12426 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000798 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-2.745029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3931 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.393 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1626 -DE/DX = 0.0 ! ! R9 R(4,5) 1.523 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1224 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1261 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4905 -DE/DX = 0.0 ! ! R13 R(5,9) 1.1225 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1024 -DE/DX = 0.0 ! ! R16 R(6,17) 2.1623 -DE/DX = 0.0 ! ! R17 R(8,19) 2.2326 -DE/DX = 0.0 ! ! R18 R(9,20) 2.2311 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4892 -DE/DX = 0.0 ! ! R20 R(15,21) 1.409 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2206 -DE/DX = 0.0 ! ! R22 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0929 -DE/DX = 0.0 ! ! R24 R(17,18) 1.4892 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0929 -DE/DX = 0.0 ! ! R26 R(18,21) 1.4089 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.2186 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.3298 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.7271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2139 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.331 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.7314 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.9079 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.9764 -DE/DX = 0.0 ! ! A9 A(2,3,16) 96.7591 -DE/DX = 0.0 ! ! A10 A(4,3,7) 116.2629 -DE/DX = 0.0 ! ! A11 A(4,3,16) 94.8454 -DE/DX = 0.0 ! ! A12 A(7,3,16) 98.0308 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5567 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.0853 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.4483 -DE/DX = 0.0 ! ! A16 A(5,4,8) 109.9486 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.0799 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.4416 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.561 -DE/DX = 0.0 ! ! A20 A(4,5,9) 109.9403 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.0828 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.0778 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.4617 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.4368 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.9344 -DE/DX = 0.0 ! ! A26 A(1,6,10) 119.9684 -DE/DX = 0.0 ! ! A27 A(1,6,17) 96.744 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.2494 -DE/DX = 0.0 ! ! A29 A(5,6,17) 94.8301 -DE/DX = 0.0 ! ! A30 A(10,6,17) 98.0492 -DE/DX = 0.0 ! ! A31 A(4,8,19) 99.8821 -DE/DX = 0.0 ! ! A32 A(5,9,20) 99.998 -DE/DX = 0.0 ! ! A33 A(16,15,21) 109.0184 -DE/DX = 0.0 ! ! A34 A(16,15,23) 134.7615 -DE/DX = 0.0 ! ! A35 A(21,15,23) 116.2179 -DE/DX = 0.0 ! ! A36 A(3,16,15) 99.9826 -DE/DX = 0.0 ! ! A37 A(3,16,17) 107.5914 -DE/DX = 0.0 ! ! A38 A(3,16,19) 88.6201 -DE/DX = 0.0 ! ! A39 A(15,16,17) 107.0003 -DE/DX = 0.0 ! ! A40 A(15,16,19) 120.5179 -DE/DX = 0.0 ! ! A41 A(17,16,19) 126.1496 -DE/DX = 0.0 ! ! A42 A(6,17,16) 107.5615 -DE/DX = 0.0 ! ! A43 A(6,17,18) 100.0673 -DE/DX = 0.0 ! ! A44 A(6,17,20) 88.606 -DE/DX = 0.0 ! ! A45 A(16,17,18) 106.9956 -DE/DX = 0.0 ! ! A46 A(16,17,20) 126.1533 -DE/DX = 0.0 ! ! A47 A(18,17,20) 120.5019 -DE/DX = 0.0 ! ! A48 A(17,18,21) 109.0195 -DE/DX = 0.0 ! ! A49 A(17,18,22) 134.7591 -DE/DX = 0.0 ! ! A50 A(21,18,22) 116.219 -DE/DX = 0.0 ! ! A51 A(8,19,16) 104.659 -DE/DX = 0.0 ! ! A52 A(9,20,17) 104.5418 -DE/DX = 0.0 ! ! A53 A(15,21,18) 107.9631 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0285 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 170.2969 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -170.3488 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0233 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 33.6638 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -169.2404 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -65.8876 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -156.056 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) 1.0398 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 104.3926 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -33.6962 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.2189 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 65.8765 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 156.0187 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) -1.0662 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -104.4086 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.3218 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 156.082 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -88.3978 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -169.7709 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -46.0107 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 69.5095 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -68.3408 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 55.4194 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 170.9396 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) 54.1027 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -57.4428 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 174.8681 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) 175.0297 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 63.4842 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -64.2049 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) -67.5551 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) -179.1006 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) 53.2103 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.1426 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 123.6789 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.961 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -123.9771 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) -0.1557 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 116.2044 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.6539 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -116.5246 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.1645 -DE/DX = 0.0 ! ! D44 D(3,4,8,19) -33.9164 -DE/DX = 0.0 ! ! D45 D(5,4,8,19) 91.9159 -DE/DX = 0.0 ! ! D46 D(14,4,8,19) -150.07 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) -32.107 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) 169.9743 -DE/DX = 0.0 ! ! D49 D(4,5,6,17) 68.5338 -DE/DX = 0.0 ! ! D50 D(9,5,6,1) -155.8537 -DE/DX = 0.0 ! ! D51 D(9,5,6,10) 46.2277 -DE/DX = 0.0 ! ! D52 D(9,5,6,17) -55.2128 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 88.6283 -DE/DX = 0.0 ! ! D54 D(13,5,6,10) -69.2904 -DE/DX = 0.0 ! ! D55 D(13,5,6,17) -170.7309 -DE/DX = 0.0 ! ! D56 D(4,5,9,20) -92.1436 -DE/DX = 0.0 ! ! D57 D(6,5,9,20) 33.683 -DE/DX = 0.0 ! ! D58 D(13,5,9,20) 149.846 -DE/DX = 0.0 ! ! D59 D(1,6,17,16) 57.609 -DE/DX = 0.0 ! ! D60 D(1,6,17,18) -53.9568 -DE/DX = 0.0 ! ! D61 D(1,6,17,20) -174.7097 -DE/DX = 0.0 ! ! D62 D(5,6,17,16) -63.3396 -DE/DX = 0.0 ! ! D63 D(5,6,17,18) -174.9053 -DE/DX = 0.0 ! ! D64 D(5,6,17,20) 64.3418 -DE/DX = 0.0 ! ! D65 D(10,6,17,16) 179.2591 -DE/DX = 0.0 ! ! D66 D(10,6,17,18) 67.6933 -DE/DX = 0.0 ! ! D67 D(10,6,17,20) -53.0596 -DE/DX = 0.0 ! ! D68 D(4,8,19,16) -19.969 -DE/DX = 0.0 ! ! D69 D(5,9,20,17) 20.3079 -DE/DX = 0.0 ! ! D70 D(21,15,16,3) -111.6562 -DE/DX = 0.0 ! ! D71 D(21,15,16,17) 0.3501 -DE/DX = 0.0 ! ! D72 D(21,15,16,19) 154.0213 -DE/DX = 0.0 ! ! D73 D(23,15,16,3) 68.9304 -DE/DX = 0.0 ! ! D74 D(23,15,16,17) -179.0633 -DE/DX = 0.0 ! ! D75 D(23,15,16,19) -25.392 -DE/DX = 0.0 ! ! D76 D(16,15,21,18) -0.5534 -DE/DX = 0.0 ! ! D77 D(23,15,21,18) 178.9823 -DE/DX = 0.0 ! ! D78 D(3,16,17,6) -0.0961 -DE/DX = 0.0 ! ! D79 D(3,16,17,18) 106.6693 -DE/DX = 0.0 ! ! D80 D(3,16,17,20) -101.6115 -DE/DX = 0.0 ! ! D81 D(15,16,17,6) -106.7804 -DE/DX = 0.0 ! ! D82 D(15,16,17,18) -0.015 -DE/DX = 0.0 ! ! D83 D(15,16,17,20) 151.7042 -DE/DX = 0.0 ! ! D84 D(19,16,17,6) 101.4603 -DE/DX = 0.0 ! ! D85 D(19,16,17,18) -151.7743 -DE/DX = 0.0 ! ! D86 D(19,16,17,20) -0.0551 -DE/DX = 0.0 ! ! D87 D(3,16,19,8) 38.7115 -DE/DX = 0.0 ! ! D88 D(15,16,19,8) 139.4941 -DE/DX = 0.0 ! ! D89 D(17,16,19,8) -72.192 -DE/DX = 0.0 ! ! D90 D(6,17,18,21) 111.6814 -DE/DX = 0.0 ! ! D91 D(6,17,18,22) -68.9098 -DE/DX = 0.0 ! ! D92 D(16,17,18,21) -0.3248 -DE/DX = 0.0 ! ! D93 D(16,17,18,22) 179.084 -DE/DX = 0.0 ! ! D94 D(20,17,18,21) -153.965 -DE/DX = 0.0 ! ! D95 D(20,17,18,22) 25.4437 -DE/DX = 0.0 ! ! D96 D(6,17,20,9) -38.8815 -DE/DX = 0.0 ! ! D97 D(16,17,20,9) 71.9743 -DE/DX = 0.0 ! ! D98 D(18,17,20,9) -139.753 -DE/DX = 0.0 ! ! D99 D(17,18,21,15) 0.544 -DE/DX = 0.0 ! ! D100 D(22,18,21,15) -178.988 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827557 -0.700740 1.441015 2 6 0 0.833426 0.696468 1.439890 3 6 0 1.306063 1.352160 0.305312 4 6 0 2.410949 0.750993 -0.494324 5 6 0 2.403101 -0.771985 -0.494746 6 6 0 1.294078 -1.362306 0.307308 7 1 0 1.161643 2.439669 0.197381 8 1 0 2.376501 1.134414 -1.548665 9 1 0 2.361840 -1.154287 -1.549282 10 1 0 1.140676 -2.448820 0.201581 11 1 0 0.319603 -1.253755 2.245713 12 1 0 0.329823 1.255044 2.243475 13 1 0 3.371697 -1.145267 -0.058154 14 1 0 3.382107 1.113985 -0.054731 15 6 0 -1.458482 1.147574 -0.265870 16 6 0 -0.262685 0.704573 -1.034948 17 6 0 -0.270102 -0.703892 -1.032575 18 6 0 -1.470356 -1.131580 -0.261672 19 1 0 0.169053 1.345713 -1.807608 20 1 0 0.154089 -1.352206 -1.803449 21 8 0 -2.157118 0.012428 0.190763 22 8 0 -1.961812 -2.208450 0.035977 23 8 0 -1.938776 2.230579 0.027729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397221 0.000000 3 C 2.394408 1.393049 0.000000 4 C 2.891400 2.496545 1.490500 0.000000 5 C 2.496915 2.891894 2.521026 1.522998 0.000000 6 C 1.393055 2.394471 2.714493 2.521120 1.490537 7 H 3.394172 2.165711 1.102353 2.211526 3.512118 8 H 3.834736 3.391804 2.151855 1.122422 2.178487 9 H 3.391402 3.833601 3.291878 2.178404 1.122455 10 H 2.165646 3.394208 3.805990 3.512361 2.211417 11 H 1.100628 2.171805 3.395447 3.987549 3.476087 12 H 2.171813 1.100623 2.172315 3.475729 3.988130 13 H 2.986262 3.475478 3.261303 2.170043 1.126114 14 H 3.472205 2.983955 2.120451 1.126123 2.170011 15 C 3.399367 2.892397 2.830339 3.896404 4.318439 16 C 3.048594 2.706723 2.162553 2.728140 3.094908 17 C 2.706199 3.048257 2.915749 3.097490 2.727620 18 C 2.892260 3.397718 3.768148 4.320039 3.897088 19 H 3.895529 3.377744 2.399429 2.665427 3.346523 20 H 3.377057 3.895871 3.617666 3.351219 2.665973 21 O 3.313612 3.312339 3.715055 4.677827 4.677694 22 O 3.468127 4.268827 4.840403 5.306653 4.625750 23 O 4.271137 3.468833 3.373078 4.624048 5.304740 6 7 8 9 10 6 C 0.000000 7 H 3.805868 0.000000 8 H 3.293916 2.495646 0.000000 9 H 2.151817 4.172268 2.288748 0.000000 10 H 1.102372 4.888535 4.174947 2.496513 0.000000 11 H 2.172280 4.306516 4.932695 4.310756 2.506156 12 H 3.395445 2.506344 4.310889 4.931427 4.306439 13 H 2.120654 4.219171 2.899825 1.800933 2.596954 14 H 3.259288 2.598357 1.800971 2.901670 4.217024 15 C 3.768901 2.957899 4.043864 4.641182 4.461859 16 C 2.914987 2.560840 2.722861 3.256997 3.666376 17 C 2.162280 3.666696 3.263469 2.719735 2.560900 18 C 2.831795 4.460041 4.646438 4.042793 2.960947 19 H 3.615510 2.490372 2.232605 3.335423 4.402201 20 H 2.398952 4.404180 3.344743 2.231129 2.489189 21 O 3.716750 4.111657 4.983791 4.980960 4.115009 22 O 3.374967 5.602413 5.701473 4.724222 3.116189 23 O 4.841315 3.112089 4.723157 5.695575 5.604464 11 12 13 14 15 11 H 0.000000 12 H 2.508821 0.000000 13 H 3.825553 4.506882 0.000000 14 H 4.503018 3.823360 2.259279 0.000000 15 C 3.903334 3.083244 5.350785 4.845308 0.000000 16 C 3.864821 3.376705 4.193420 3.796439 1.489181 17 C 3.375985 3.863915 3.795658 4.195175 2.329809 18 C 3.083157 3.900305 4.846348 5.350867 2.279189 19 H 4.817604 4.055285 4.418428 3.667422 2.250575 20 H 4.053739 4.817284 3.666318 4.422693 3.348647 21 O 3.458350 3.455806 5.654204 5.653027 1.408958 22 O 3.316508 4.703236 5.439259 6.293193 3.406957 23 O 4.707474 3.317792 6.293238 5.437405 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408487 0.000000 18 C 2.329782 1.489233 0.000000 19 H 1.092914 2.234819 3.348815 0.000000 20 H 2.234868 1.092930 2.250460 2.697964 0.000000 21 O 2.360150 2.360190 1.408934 3.343981 3.343768 22 O 3.538307 2.503474 1.220563 4.535578 2.931498 23 O 2.503449 3.538338 3.406946 2.931619 4.535377 21 22 23 21 O 0.000000 22 O 2.234816 0.000000 23 O 2.234826 4.439096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846641 -0.700278 1.435441 2 6 0 0.845852 0.696942 1.436693 3 6 0 1.303046 1.356806 0.298211 4 6 0 2.402051 0.762278 -0.514387 5 6 0 2.401442 -0.760717 -0.517384 6 6 0 1.303993 -1.357686 0.295596 7 1 0 1.152294 2.443794 0.193750 8 1 0 2.354360 1.147316 -1.567621 9 1 0 2.350578 -1.141424 -1.572078 10 1 0 1.154625 -2.444739 0.189638 11 1 0 0.350070 -1.257075 2.244623 12 1 0 0.348332 1.251744 2.246656 13 1 0 3.376476 -1.130110 -0.091955 14 1 0 3.376176 1.129158 -0.084699 15 6 0 -1.466521 1.139990 -0.243367 16 6 0 -0.277032 0.704009 -1.026116 17 6 0 -0.277724 -0.704478 -1.026124 18 6 0 -1.467508 -1.139199 -0.243021 19 1 0 0.143256 1.348512 -1.802284 20 1 0 0.141170 -1.349451 -1.802676 21 8 0 -2.154762 0.000748 0.218819 22 8 0 -1.950583 -2.218906 0.058049 23 8 0 -1.948752 2.220190 0.057305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578129 0.8580563 0.6509335 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55278 -1.45887 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083410 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.861251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909877 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861312 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900611 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206954 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206822 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826725 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258652 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265241 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265284 Mulliken charges: 1 1 C -0.150301 2 C -0.150387 3 C -0.083469 4 C -0.140042 5 C -0.140034 6 C -0.083410 7 H 0.138749 8 H 0.090123 9 H 0.090081 10 H 0.138688 11 H 0.152702 12 H 0.152717 13 H 0.099389 14 H 0.099378 15 C 0.321130 16 C -0.206954 17 C -0.206822 18 C 0.321097 19 H 0.173275 20 H 0.173268 21 O -0.258652 22 O -0.265241 23 O -0.265284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 2 C 0.002331 3 C 0.055280 4 C 0.049458 5 C 0.049436 6 C 0.055277 15 C 0.321130 16 C -0.033679 17 C -0.033554 18 C 0.321097 21 O -0.258652 22 O -0.265241 23 O -0.265284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= -0.0031 Z= -1.9274 Tot= 6.1664 N-N= 4.686204462216D+02 E-N=-8.394440527284D+02 KE=-4.711708961861D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RAM1|ZDO|C10H10O3|DAW11|02-Dec-2013 |0||# opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity||Regio TS OPT2||0,1|C,0.827557238,-0.7007399952,1.4410148511|C,0.8334264313, 0.6964680637,1.4398903502|C,1.3060634995,1.3521600258,0.3053116162|C,2 .410948917,0.7509933314,-0.4943240588|C,2.4031007132,-0.771984737,-0.4 947461834|C,1.2940776153,-1.3623057763,0.3073079421|H,1.1616430303,2.4 396688644,0.1973811153|H,2.3765014535,1.1344136883,-1.5486645014|H,2.3 618395591,-1.1542869103,-1.5492824901|H,1.1406757412,-2.4488197905,0.2 015809033|H,0.3196026649,-1.2537553288,2.2457130325|H,0.3298230603,1.2 55043584,2.2434747137|H,3.3716974522,-1.1452673993,-0.0581536314|H,3.3 821068051,1.1139853639,-0.0547308485|C,-1.4584822571,1.1475743279,-0.2 658699891|C,-0.2626850936,0.7045734762,-1.0349475127|C,-0.2701024966,- 0.7038919941,-1.0325750792|C,-1.4703555686,-1.1315801847,-0.2616719355 |H,0.1690533265,1.3457134625,-1.8076075242|H,0.1540887944,-1.352205650 6,-1.8034488343|O,-2.1571184166,0.0124278122,0.1907629036|O,-1.9618122 229,-2.2084500786,0.0359774332|O,-1.9387762461,2.2305788448,0.02772872 75||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMSD=9.896e-009|R MSF=1.007e-005|Dipole=2.3125233,-0.0134939,-0.7332925|PG=C01 [X(C10H10 O3)]||@ HAPPINESS IS NOT HAVING WHAT YOU WANT -- HAPPINESS IS WANTING WHAT YOU HAVE! -- FROM MRS. SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:02:53 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.chk" ------------- Regio TS OPT2 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.827557238,-0.7007399952,1.4410148511 C,0,0.8334264313,0.6964680637,1.4398903502 C,0,1.3060634995,1.3521600258,0.3053116162 C,0,2.410948917,0.7509933314,-0.4943240588 C,0,2.4031007132,-0.771984737,-0.4947461834 C,0,1.2940776153,-1.3623057763,0.3073079421 H,0,1.1616430303,2.4396688644,0.1973811153 H,0,2.3765014535,1.1344136883,-1.5486645014 H,0,2.3618395591,-1.1542869103,-1.5492824901 H,0,1.1406757412,-2.4488197905,0.2015809033 H,0,0.3196026649,-1.2537553288,2.2457130325 H,0,0.3298230603,1.255043584,2.2434747137 H,0,3.3716974522,-1.1452673993,-0.0581536314 H,0,3.3821068051,1.1139853639,-0.0547308485 C,0,-1.4584822571,1.1475743279,-0.2658699891 C,0,-0.2626850936,0.7045734762,-1.0349475127 C,0,-0.2701024966,-0.7038919941,-1.0325750792 C,0,-1.4703555686,-1.1315801847,-0.2616719355 H,0,0.1690533265,1.3457134625,-1.8076075242 H,0,0.1540887944,-1.3522056506,-1.8034488343 O,0,-2.1571184166,0.0124278122,0.1907629036 O,0,-1.9618122229,-2.2084500786,0.0359774332 O,0,-1.9387762461,2.2305788448,0.0277287275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3972 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3931 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.393 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1626 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.523 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1224 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1261 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4905 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.1225 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1024 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1623 calculate D2E/DX2 analytically ! ! R17 R(8,19) 2.2326 calculate D2E/DX2 analytically ! ! R18 R(9,20) 2.2311 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4892 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.409 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0929 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4892 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.4089 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.2186 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.3298 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.7271 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2139 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.331 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.7314 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.9079 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.9764 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 96.7591 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 116.2629 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 94.8454 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 98.0308 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5567 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 110.0853 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.4483 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 109.9486 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.0799 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.4416 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.561 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.9403 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.0828 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.0778 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.4617 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.4368 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.9344 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 119.9684 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 96.744 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 116.2494 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 94.8301 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 98.0492 calculate D2E/DX2 analytically ! ! A31 A(4,8,19) 99.8821 calculate D2E/DX2 analytically ! ! A32 A(5,9,20) 99.998 calculate D2E/DX2 analytically ! ! A33 A(16,15,21) 109.0184 calculate D2E/DX2 analytically ! ! A34 A(16,15,23) 134.7615 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 116.2179 calculate D2E/DX2 analytically ! ! A36 A(3,16,15) 99.9826 calculate D2E/DX2 analytically ! ! A37 A(3,16,17) 107.5914 calculate D2E/DX2 analytically ! ! A38 A(3,16,19) 88.6201 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 107.0003 calculate D2E/DX2 analytically ! ! A40 A(15,16,19) 120.5179 calculate D2E/DX2 analytically ! ! A41 A(17,16,19) 126.1496 calculate D2E/DX2 analytically ! ! A42 A(6,17,16) 107.5615 calculate D2E/DX2 analytically ! ! A43 A(6,17,18) 100.0673 calculate D2E/DX2 analytically ! ! A44 A(6,17,20) 88.606 calculate D2E/DX2 analytically ! ! A45 A(16,17,18) 106.9956 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 126.1533 calculate D2E/DX2 analytically ! ! A47 A(18,17,20) 120.5019 calculate D2E/DX2 analytically ! ! A48 A(17,18,21) 109.0195 calculate D2E/DX2 analytically ! ! A49 A(17,18,22) 134.7591 calculate D2E/DX2 analytically ! ! A50 A(21,18,22) 116.219 calculate D2E/DX2 analytically ! ! A51 A(8,19,16) 104.659 calculate D2E/DX2 analytically ! ! A52 A(9,20,17) 104.5418 calculate D2E/DX2 analytically ! ! A53 A(15,21,18) 107.9631 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0285 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 170.2969 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -170.3488 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0233 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 33.6638 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.2404 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -65.8876 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,5) -156.056 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,10) 1.0398 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,17) 104.3926 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -33.6962 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.2189 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 65.8765 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 156.0187 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,7) -1.0662 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,16) -104.4086 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.3218 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 156.082 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -88.3978 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -169.7709 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -46.0107 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 69.5095 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -68.3408 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,8) 55.4194 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 170.9396 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) 54.1027 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -57.4428 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,19) 174.8681 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) 175.0297 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 63.4842 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,19) -64.2049 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) -67.5551 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) -179.1006 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,19) 53.2103 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.1426 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 123.6789 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.961 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -123.9771 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) -0.1557 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,13) 116.2044 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.6539 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) -116.5246 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.1645 calculate D2E/DX2 analytically ! ! D44 D(3,4,8,19) -33.9164 calculate D2E/DX2 analytically ! ! D45 D(5,4,8,19) 91.9159 calculate D2E/DX2 analytically ! ! D46 D(14,4,8,19) -150.07 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) -32.107 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) 169.9743 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,17) 68.5338 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,1) -155.8537 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,10) 46.2277 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,17) -55.2128 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 88.6283 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,10) -69.2904 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,17) -170.7309 calculate D2E/DX2 analytically ! ! D56 D(4,5,9,20) -92.1436 calculate D2E/DX2 analytically ! ! D57 D(6,5,9,20) 33.683 calculate D2E/DX2 analytically ! ! D58 D(13,5,9,20) 149.846 calculate D2E/DX2 analytically ! ! D59 D(1,6,17,16) 57.609 calculate D2E/DX2 analytically ! ! D60 D(1,6,17,18) -53.9568 calculate D2E/DX2 analytically ! ! D61 D(1,6,17,20) -174.7097 calculate D2E/DX2 analytically ! ! D62 D(5,6,17,16) -63.3396 calculate D2E/DX2 analytically ! ! D63 D(5,6,17,18) -174.9053 calculate D2E/DX2 analytically ! ! D64 D(5,6,17,20) 64.3418 calculate D2E/DX2 analytically ! ! D65 D(10,6,17,16) 179.2591 calculate D2E/DX2 analytically ! ! D66 D(10,6,17,18) 67.6933 calculate D2E/DX2 analytically ! ! D67 D(10,6,17,20) -53.0596 calculate D2E/DX2 analytically ! ! D68 D(4,8,19,16) -19.969 calculate D2E/DX2 analytically ! ! D69 D(5,9,20,17) 20.3079 calculate D2E/DX2 analytically ! ! D70 D(21,15,16,3) -111.6562 calculate D2E/DX2 analytically ! ! D71 D(21,15,16,17) 0.3501 calculate D2E/DX2 analytically ! ! D72 D(21,15,16,19) 154.0213 calculate D2E/DX2 analytically ! ! D73 D(23,15,16,3) 68.9304 calculate D2E/DX2 analytically ! ! D74 D(23,15,16,17) -179.0633 calculate D2E/DX2 analytically ! ! D75 D(23,15,16,19) -25.392 calculate D2E/DX2 analytically ! ! D76 D(16,15,21,18) -0.5534 calculate D2E/DX2 analytically ! ! D77 D(23,15,21,18) 178.9823 calculate D2E/DX2 analytically ! ! D78 D(3,16,17,6) -0.0961 calculate D2E/DX2 analytically ! ! D79 D(3,16,17,18) 106.6693 calculate D2E/DX2 analytically ! ! D80 D(3,16,17,20) -101.6115 calculate D2E/DX2 analytically ! ! D81 D(15,16,17,6) -106.7804 calculate D2E/DX2 analytically ! ! D82 D(15,16,17,18) -0.015 calculate D2E/DX2 analytically ! ! D83 D(15,16,17,20) 151.7042 calculate D2E/DX2 analytically ! ! D84 D(19,16,17,6) 101.4603 calculate D2E/DX2 analytically ! ! D85 D(19,16,17,18) -151.7743 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,20) -0.0551 calculate D2E/DX2 analytically ! ! D87 D(3,16,19,8) 38.7115 calculate D2E/DX2 analytically ! ! D88 D(15,16,19,8) 139.4941 calculate D2E/DX2 analytically ! ! D89 D(17,16,19,8) -72.192 calculate D2E/DX2 analytically ! ! D90 D(6,17,18,21) 111.6814 calculate D2E/DX2 analytically ! ! D91 D(6,17,18,22) -68.9098 calculate D2E/DX2 analytically ! ! D92 D(16,17,18,21) -0.3248 calculate D2E/DX2 analytically ! ! D93 D(16,17,18,22) 179.084 calculate D2E/DX2 analytically ! ! D94 D(20,17,18,21) -153.965 calculate D2E/DX2 analytically ! ! D95 D(20,17,18,22) 25.4437 calculate D2E/DX2 analytically ! ! D96 D(6,17,20,9) -38.8815 calculate D2E/DX2 analytically ! ! D97 D(16,17,20,9) 71.9743 calculate D2E/DX2 analytically ! ! D98 D(18,17,20,9) -139.753 calculate D2E/DX2 analytically ! ! D99 D(17,18,21,15) 0.544 calculate D2E/DX2 analytically ! ! D100 D(22,18,21,15) -178.988 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827557 -0.700740 1.441015 2 6 0 0.833426 0.696468 1.439890 3 6 0 1.306063 1.352160 0.305312 4 6 0 2.410949 0.750993 -0.494324 5 6 0 2.403101 -0.771985 -0.494746 6 6 0 1.294078 -1.362306 0.307308 7 1 0 1.161643 2.439669 0.197381 8 1 0 2.376501 1.134414 -1.548665 9 1 0 2.361840 -1.154287 -1.549282 10 1 0 1.140676 -2.448820 0.201581 11 1 0 0.319603 -1.253755 2.245713 12 1 0 0.329823 1.255044 2.243475 13 1 0 3.371697 -1.145267 -0.058154 14 1 0 3.382107 1.113985 -0.054731 15 6 0 -1.458482 1.147574 -0.265870 16 6 0 -0.262685 0.704573 -1.034948 17 6 0 -0.270102 -0.703892 -1.032575 18 6 0 -1.470356 -1.131580 -0.261672 19 1 0 0.169053 1.345713 -1.807608 20 1 0 0.154089 -1.352206 -1.803449 21 8 0 -2.157118 0.012428 0.190763 22 8 0 -1.961812 -2.208450 0.035977 23 8 0 -1.938776 2.230579 0.027729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397221 0.000000 3 C 2.394408 1.393049 0.000000 4 C 2.891400 2.496545 1.490500 0.000000 5 C 2.496915 2.891894 2.521026 1.522998 0.000000 6 C 1.393055 2.394471 2.714493 2.521120 1.490537 7 H 3.394172 2.165711 1.102353 2.211526 3.512118 8 H 3.834736 3.391804 2.151855 1.122422 2.178487 9 H 3.391402 3.833601 3.291878 2.178404 1.122455 10 H 2.165646 3.394208 3.805990 3.512361 2.211417 11 H 1.100628 2.171805 3.395447 3.987549 3.476087 12 H 2.171813 1.100623 2.172315 3.475729 3.988130 13 H 2.986262 3.475478 3.261303 2.170043 1.126114 14 H 3.472205 2.983955 2.120451 1.126123 2.170011 15 C 3.399367 2.892397 2.830339 3.896404 4.318439 16 C 3.048594 2.706723 2.162553 2.728140 3.094908 17 C 2.706199 3.048257 2.915749 3.097490 2.727620 18 C 2.892260 3.397718 3.768148 4.320039 3.897088 19 H 3.895529 3.377744 2.399429 2.665427 3.346523 20 H 3.377057 3.895871 3.617666 3.351219 2.665973 21 O 3.313612 3.312339 3.715055 4.677827 4.677694 22 O 3.468127 4.268827 4.840403 5.306653 4.625750 23 O 4.271137 3.468833 3.373078 4.624048 5.304740 6 7 8 9 10 6 C 0.000000 7 H 3.805868 0.000000 8 H 3.293916 2.495646 0.000000 9 H 2.151817 4.172268 2.288748 0.000000 10 H 1.102372 4.888535 4.174947 2.496513 0.000000 11 H 2.172280 4.306516 4.932695 4.310756 2.506156 12 H 3.395445 2.506344 4.310889 4.931427 4.306439 13 H 2.120654 4.219171 2.899825 1.800933 2.596954 14 H 3.259288 2.598357 1.800971 2.901670 4.217024 15 C 3.768901 2.957899 4.043864 4.641182 4.461859 16 C 2.914987 2.560840 2.722861 3.256997 3.666376 17 C 2.162280 3.666696 3.263469 2.719735 2.560900 18 C 2.831795 4.460041 4.646438 4.042793 2.960947 19 H 3.615510 2.490372 2.232605 3.335423 4.402201 20 H 2.398952 4.404180 3.344743 2.231129 2.489189 21 O 3.716750 4.111657 4.983791 4.980960 4.115009 22 O 3.374967 5.602413 5.701473 4.724222 3.116189 23 O 4.841315 3.112089 4.723157 5.695575 5.604464 11 12 13 14 15 11 H 0.000000 12 H 2.508821 0.000000 13 H 3.825553 4.506882 0.000000 14 H 4.503018 3.823360 2.259279 0.000000 15 C 3.903334 3.083244 5.350785 4.845308 0.000000 16 C 3.864821 3.376705 4.193420 3.796439 1.489181 17 C 3.375985 3.863915 3.795658 4.195175 2.329809 18 C 3.083157 3.900305 4.846348 5.350867 2.279189 19 H 4.817604 4.055285 4.418428 3.667422 2.250575 20 H 4.053739 4.817284 3.666318 4.422693 3.348647 21 O 3.458350 3.455806 5.654204 5.653027 1.408958 22 O 3.316508 4.703236 5.439259 6.293193 3.406957 23 O 4.707474 3.317792 6.293238 5.437405 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.408487 0.000000 18 C 2.329782 1.489233 0.000000 19 H 1.092914 2.234819 3.348815 0.000000 20 H 2.234868 1.092930 2.250460 2.697964 0.000000 21 O 2.360150 2.360190 1.408934 3.343981 3.343768 22 O 3.538307 2.503474 1.220563 4.535578 2.931498 23 O 2.503449 3.538338 3.406946 2.931619 4.535377 21 22 23 21 O 0.000000 22 O 2.234816 0.000000 23 O 2.234826 4.439096 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846641 -0.700278 1.435441 2 6 0 0.845852 0.696942 1.436693 3 6 0 1.303046 1.356806 0.298211 4 6 0 2.402051 0.762278 -0.514387 5 6 0 2.401442 -0.760717 -0.517384 6 6 0 1.303993 -1.357686 0.295596 7 1 0 1.152294 2.443794 0.193750 8 1 0 2.354360 1.147316 -1.567621 9 1 0 2.350578 -1.141424 -1.572078 10 1 0 1.154625 -2.444739 0.189638 11 1 0 0.350070 -1.257075 2.244623 12 1 0 0.348332 1.251744 2.246656 13 1 0 3.376476 -1.130110 -0.091955 14 1 0 3.376176 1.129158 -0.084699 15 6 0 -1.466521 1.139990 -0.243367 16 6 0 -0.277032 0.704009 -1.026116 17 6 0 -0.277724 -0.704478 -1.026124 18 6 0 -1.467508 -1.139199 -0.243021 19 1 0 0.143256 1.348512 -1.802284 20 1 0 0.141170 -1.349451 -1.802676 21 8 0 -2.154762 0.000748 0.218819 22 8 0 -1.950583 -2.218906 0.058049 23 8 0 -1.948752 2.220190 0.057305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578129 0.8580563 0.6509335 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6204462216 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= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT2.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=915788. 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(RAM1) = -0.515046749940E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.33D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.55278 -1.45887 -1.44115 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.97000 -0.89295 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68081 -0.66069 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60028 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150301 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083469 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140042 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140034 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083410 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 0.861251 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.909877 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861312 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847298 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847283 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 C 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 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900611 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900622 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678870 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206954 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206822 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678903 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826725 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826732 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258652 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265241 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265284 Mulliken charges: 1 1 C -0.150301 2 C -0.150387 3 C -0.083469 4 C -0.140042 5 C -0.140034 6 C -0.083410 7 H 0.138749 8 H 0.090123 9 H 0.090081 10 H 0.138688 11 H 0.152702 12 H 0.152717 13 H 0.099389 14 H 0.099378 15 C 0.321130 16 C -0.206954 17 C -0.206822 18 C 0.321097 19 H 0.173275 20 H 0.173268 21 O -0.258652 22 O -0.265241 23 O -0.265284 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002401 2 C 0.002331 3 C 0.055280 4 C 0.049458 5 C 0.049436 6 C 0.055277 15 C 0.321130 16 C -0.033679 17 C -0.033554 18 C 0.321097 21 O -0.258652 22 O -0.265241 23 O -0.265284 APT charges: 1 1 C -0.188954 2 C -0.189015 3 C -0.066473 4 C -0.041880 5 C -0.041927 6 C -0.066636 7 H 0.098183 8 H 0.036128 9 H 0.036037 10 H 0.098155 11 H 0.147437 12 H 0.147458 13 H 0.050526 14 H 0.050484 15 C 1.115164 16 C -0.150966 17 C -0.150397 18 C 1.114917 19 H 0.116828 20 H 0.116761 21 O -0.809743 22 O -0.710995 23 O -0.711094 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041517 2 C -0.041556 3 C 0.031711 4 C 0.044731 5 C 0.044637 6 C 0.031520 15 C 1.115164 16 C -0.034138 17 C -0.033637 18 C 1.114917 21 O -0.809743 22 O -0.710995 23 O -0.711094 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8574 Y= -0.0031 Z= -1.9274 Tot= 6.1664 N-N= 4.686204462216D+02 E-N=-8.394440527287D+02 KE=-4.711708961759D+01 Exact polarizability: 98.592 -0.004 121.597 0.852 0.003 82.626 Approx polarizability: 66.327 -0.002 116.031 0.817 0.002 72.223 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 --- -806.3327 -2.3410 -2.1168 -1.6089 -0.0104 0.3516 Low frequencies --- 0.3813 62.4181 111.7047 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5185845 23.5781581 8.9890107 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 -- -806.3327 62.4181 111.7047 Red. masses -- 6.7015 4.3338 6.8014 Frc consts -- 2.5672 0.0099 0.0500 IR Inten -- 71.5975 1.5333 3.4377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 0.06 -0.16 -0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 -0.06 -0.16 0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 -0.09 -0.03 0.12 0.13 0.00 0.05 4 6 -0.01 0.00 0.00 -0.01 0.11 0.11 0.04 0.00 -0.07 5 6 -0.01 0.00 0.00 0.01 0.11 -0.11 0.04 0.00 -0.07 6 6 0.24 -0.07 0.25 0.09 -0.03 -0.12 0.13 0.00 0.05 7 1 0.06 0.02 0.03 -0.18 -0.04 0.19 0.12 0.00 0.07 8 1 -0.08 0.01 0.01 0.07 0.27 0.17 -0.06 0.00 -0.06 9 1 -0.08 -0.01 0.01 -0.07 0.27 -0.17 -0.07 0.00 -0.06 10 1 0.06 -0.02 0.03 0.18 -0.04 -0.19 0.12 0.00 0.07 11 1 -0.22 0.05 -0.10 0.11 -0.27 -0.09 0.38 0.00 0.17 12 1 -0.22 -0.05 -0.10 -0.11 -0.27 0.09 0.37 0.00 0.17 13 1 0.04 0.02 -0.08 0.06 0.07 -0.25 0.09 0.00 -0.17 14 1 0.05 -0.02 -0.08 -0.06 0.07 0.25 0.09 0.00 -0.17 15 6 -0.02 0.00 0.01 0.02 0.02 -0.08 -0.11 0.00 -0.01 16 6 -0.23 -0.12 -0.23 0.02 -0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 0.12 -0.23 -0.02 -0.06 0.03 0.01 0.00 0.17 18 6 -0.02 0.00 0.01 -0.02 0.02 0.08 -0.11 0.00 -0.01 19 1 0.28 0.12 0.26 0.09 -0.10 -0.03 0.04 -0.01 0.17 20 1 0.28 -0.12 0.26 -0.09 -0.10 0.03 0.04 0.00 0.18 21 8 -0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 -0.10 22 8 0.01 0.00 0.00 -0.03 0.06 0.19 -0.21 0.01 -0.15 23 8 0.01 0.00 0.00 0.03 0.05 -0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.5590 166.3407 188.1213 Red. masses -- 7.1835 15.5195 2.2261 Frc consts -- 0.0546 0.2530 0.0464 IR Inten -- 0.2336 0.9921 0.4162 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.03 -0.05 0.00 -0.01 -0.02 0.08 0.00 2 6 -0.08 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 3 6 -0.12 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.02 4 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 5 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 6 6 0.11 0.07 0.06 -0.02 0.00 -0.01 -0.09 0.05 -0.03 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 8 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 9 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 10 1 0.23 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 11 1 0.14 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 12 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 13 1 0.07 0.16 -0.11 -0.01 0.00 0.04 -0.11 -0.24 -0.37 14 1 -0.07 0.16 0.12 -0.01 0.00 0.04 0.11 -0.24 0.37 15 6 0.12 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 16 6 0.02 -0.18 -0.06 0.00 0.00 -0.02 0.01 -0.02 0.00 17 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 18 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 19 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 20 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 21 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 22 8 -0.31 -0.02 -0.15 -0.21 0.01 -0.36 0.01 -0.04 0.01 23 8 0.32 -0.02 0.16 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 7 8 9 A A A Frequencies -- 221.7651 241.4487 340.3217 Red. masses -- 4.0735 3.2192 3.0432 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6945 0.6181 0.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 -0.12 0.02 -0.08 0.15 0.00 0.05 2 6 -0.09 0.00 -0.17 0.12 0.02 0.08 0.15 0.00 0.05 3 6 0.10 0.00 -0.09 0.16 0.08 0.15 -0.08 -0.03 -0.07 4 6 0.22 0.00 0.07 -0.02 0.07 -0.06 0.07 0.00 0.11 5 6 0.22 0.00 0.07 0.02 0.07 0.06 0.07 0.00 0.11 6 6 0.10 0.00 -0.09 -0.16 0.08 -0.15 -0.08 0.03 -0.07 7 1 0.13 0.00 -0.12 0.16 0.08 0.20 -0.21 -0.06 -0.15 8 1 0.36 0.00 0.06 -0.28 -0.01 -0.08 0.28 0.01 0.11 9 1 0.36 0.00 0.06 0.29 -0.01 0.08 0.28 -0.01 0.11 10 1 0.14 -0.01 -0.11 -0.16 0.08 -0.20 -0.21 0.06 -0.15 11 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 0.31 0.00 0.14 12 1 -0.25 0.00 -0.27 0.23 0.00 0.17 0.31 0.00 0.15 13 1 0.15 -0.01 0.21 -0.08 0.13 0.35 -0.03 0.00 0.34 14 1 0.15 0.01 0.22 0.09 0.13 -0.35 -0.03 0.00 0.33 15 6 -0.05 0.00 0.05 0.03 -0.05 -0.02 -0.04 0.00 -0.06 16 6 -0.02 0.00 0.07 0.00 -0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 -0.07 0.01 -0.09 0.00 -0.14 18 6 -0.05 0.00 0.05 -0.03 -0.05 0.02 -0.04 0.00 -0.06 19 1 -0.04 -0.01 0.05 0.08 -0.06 0.05 -0.07 0.00 -0.13 20 1 -0.04 0.01 0.05 -0.08 -0.06 -0.05 -0.07 0.00 -0.13 21 8 -0.07 0.00 0.02 0.00 -0.03 0.00 0.03 0.00 0.03 22 8 -0.10 0.02 0.05 -0.05 -0.03 0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 0.05 -0.03 -0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2879 447.5051 492.3537 Red. masses -- 10.8412 7.7071 2.1131 Frc consts -- 0.9830 0.9094 0.3018 IR Inten -- 18.5013 0.2225 0.3117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 2 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 3 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 5 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 6 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 7 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 8 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 9 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 10 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 11 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 12 1 -0.07 0.00 0.00 0.10 0.06 0.02 -0.53 -0.06 -0.26 13 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 14 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 15 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 16 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 17 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 18 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 19 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 20 1 0.20 0.01 -0.11 -0.08 0.19 -0.37 -0.03 0.05 -0.07 21 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 22 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6577 583.1938 600.5858 Red. masses -- 6.4142 5.5390 5.4334 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8673 0.8288 0.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.18 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 5 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 6 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 8 1 0.04 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 9 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 10 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 11 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 0.00 12 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 13 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 14 1 0.08 0.10 -0.12 -0.19 -0.14 0.09 -0.16 -0.13 0.28 15 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 16 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 17 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 18 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 19 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 20 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 21 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 22 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 23 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 677.8233 698.3641 732.3538 Red. masses -- 7.2723 12.1302 5.9011 Frc consts -- 1.9686 3.4856 1.8648 IR Inten -- 6.6194 1.4054 5.9297 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 2 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 3 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 4 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 5 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 6 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 7 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 8 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 9 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 10 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 11 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 12 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 13 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 14 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 15 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 16 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 17 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 18 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 19 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 20 1 -0.31 -0.09 -0.14 -0.01 -0.25 0.14 0.41 -0.19 0.20 21 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 22 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 23 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 19 20 21 A A A Frequencies -- 773.3341 800.3439 801.7981 Red. masses -- 6.3602 1.2578 1.1393 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2970 1.0005 62.5011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 5 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 6 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 7 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 8 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 9 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 10 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 11 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 12 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 13 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 14 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 15 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 17 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 18 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 20 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6621 895.8337 974.0072 Red. masses -- 1.5250 1.1396 1.5962 Frc consts -- 0.6953 0.5388 0.8922 IR Inten -- 1.6583 15.7404 0.1928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.03 -0.10 -0.04 0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.04 0.10 -0.04 -0.03 3 6 0.02 -0.08 0.02 0.02 0.02 0.01 0.01 0.08 0.01 4 6 0.07 0.02 0.01 -0.02 0.00 -0.01 -0.07 -0.03 -0.01 5 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 0.07 -0.03 0.01 6 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 -0.01 0.08 -0.01 7 1 -0.45 -0.18 -0.37 0.20 0.06 0.19 -0.32 0.01 -0.14 8 1 -0.12 0.02 0.01 0.06 0.09 0.03 0.09 -0.07 -0.02 9 1 0.12 0.02 -0.01 0.06 -0.09 0.03 -0.09 -0.07 0.02 10 1 0.45 -0.18 0.37 0.21 -0.06 0.19 0.31 0.01 0.14 11 1 0.18 0.01 0.01 -0.35 0.05 -0.18 0.22 -0.05 0.21 12 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 -0.21 -0.05 -0.21 13 1 -0.15 0.02 0.20 -0.01 0.11 0.09 0.12 -0.03 -0.15 14 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 -0.12 -0.03 0.14 15 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 16 6 0.01 0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 -0.01 17 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 0.01 18 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 19 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 0.30 0.15 0.31 20 1 0.02 0.05 0.01 -0.35 0.09 -0.31 -0.30 0.16 -0.31 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.02 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 980.7521 982.8911 995.1545 Red. masses -- 1.3121 1.4261 1.8995 Frc consts -- 0.7436 0.8117 1.1083 IR Inten -- 1.7864 6.1675 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 -0.11 0.02 -0.07 0.04 0.06 -0.08 2 6 -0.05 0.00 0.00 0.11 0.02 0.07 -0.04 0.06 0.08 3 6 0.06 0.04 0.05 -0.02 -0.02 -0.01 0.00 -0.12 0.00 4 6 0.01 0.03 -0.03 -0.02 0.01 -0.01 0.00 0.04 -0.08 5 6 0.01 -0.03 -0.03 0.02 0.00 0.01 0.00 0.04 0.08 6 6 0.06 -0.04 0.05 0.02 -0.02 0.01 0.00 -0.12 0.00 7 1 -0.38 -0.05 -0.23 0.20 0.03 0.14 0.26 -0.06 0.14 8 1 0.05 0.18 0.03 0.02 0.03 0.00 0.25 0.06 -0.08 9 1 0.05 -0.18 0.03 -0.02 0.03 0.00 -0.24 0.06 0.08 10 1 -0.38 0.05 -0.23 -0.20 0.03 -0.14 -0.26 -0.06 -0.14 11 1 0.19 -0.01 0.14 0.49 -0.03 0.26 0.10 0.08 -0.02 12 1 0.19 0.01 0.15 -0.49 -0.03 -0.26 -0.10 0.08 0.02 13 1 0.07 0.16 0.01 0.04 0.01 -0.06 0.11 0.13 -0.14 14 1 0.07 -0.16 0.01 -0.04 0.01 0.06 -0.11 0.13 0.14 15 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 -0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 -0.01 0.04 18 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 19 1 -0.24 -0.18 -0.27 -0.22 -0.11 -0.22 0.33 0.15 0.31 20 1 -0.24 0.18 -0.26 0.22 -0.11 0.22 -0.33 0.15 -0.31 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7141 1060.4132 1071.4062 Red. masses -- 2.1775 1.6520 1.9837 Frc consts -- 1.4380 1.0945 1.3417 IR Inten -- 1.7732 2.3175 7.1294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.05 0.01 0.04 0.02 0.00 0.00 2 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 5 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.02 0.00 0.04 6 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 7 1 -0.26 0.09 0.45 0.21 0.01 0.08 -0.04 -0.03 -0.04 8 1 0.09 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 9 1 0.07 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 10 1 -0.25 -0.09 0.45 -0.22 0.01 -0.07 0.04 -0.03 0.04 11 1 -0.09 0.16 0.08 -0.03 0.20 0.18 -0.03 0.02 -0.02 12 1 -0.09 -0.16 0.08 0.03 0.20 -0.17 0.03 0.02 0.02 13 1 0.08 -0.17 -0.08 -0.11 0.07 0.20 0.09 0.01 -0.15 14 1 0.07 0.16 -0.08 0.11 0.08 -0.20 -0.09 0.00 0.15 15 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 16 6 0.03 0.02 -0.05 -0.04 -0.02 -0.01 -0.06 -0.03 0.09 17 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 18 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 19 1 0.04 0.19 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 20 1 0.05 -0.20 0.11 -0.05 0.19 -0.22 0.56 0.30 -0.08 21 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 22 8 -0.01 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 23 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0625 1099.5742 1099.7159 Red. masses -- 1.5879 2.3476 1.7847 Frc consts -- 1.1198 1.6723 1.2717 IR Inten -- 5.1774 7.8447 13.8914 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 3 6 0.03 0.00 0.00 0.01 -0.01 0.00 -0.10 0.08 -0.03 4 6 -0.03 -0.03 0.02 -0.03 -0.02 0.01 0.10 -0.01 -0.01 5 6 -0.03 0.03 0.02 0.00 0.02 0.00 -0.11 -0.01 0.02 6 6 0.03 0.00 0.00 -0.01 -0.01 0.00 0.10 0.08 0.03 7 1 -0.03 -0.03 -0.16 0.03 -0.02 -0.07 0.05 0.11 0.15 8 1 -0.06 0.05 0.05 0.00 0.00 0.01 0.08 -0.25 -0.10 9 1 -0.06 -0.05 0.05 0.01 0.06 -0.02 -0.08 -0.25 0.10 10 1 -0.03 0.03 -0.16 0.04 -0.01 -0.04 -0.04 0.11 -0.16 11 1 0.02 -0.03 -0.01 -0.02 0.03 0.02 0.14 -0.34 -0.19 12 1 0.02 0.03 -0.01 0.01 0.05 -0.03 -0.14 -0.34 0.19 13 1 0.05 0.19 -0.01 0.04 0.05 -0.06 -0.23 -0.18 0.22 14 1 0.05 -0.19 -0.01 -0.02 -0.01 -0.01 0.23 -0.18 -0.23 15 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 -0.01 0.00 16 6 0.10 0.03 -0.06 0.13 -0.01 -0.10 -0.03 -0.02 -0.02 17 6 0.10 -0.03 -0.06 0.12 0.01 -0.10 0.05 -0.02 0.00 18 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 -0.02 0.00 19 1 -0.27 0.55 0.16 0.42 -0.43 -0.30 0.05 0.08 0.11 20 1 -0.27 -0.55 0.16 0.43 0.40 -0.26 0.02 0.16 -0.17 21 8 -0.03 0.00 0.02 -0.16 -0.01 0.10 -0.01 0.06 0.01 22 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 23 8 -0.02 0.05 0.02 -0.04 0.07 0.02 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1165.4645 1170.7414 1182.0121 Red. masses -- 1.2126 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6797 1.5603 0.7495 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 6 0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 3 6 -0.01 -0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.00 0.00 0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 5 6 0.00 0.00 0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 6 6 -0.01 0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 7 1 -0.05 -0.03 0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 8 1 -0.26 0.35 0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 9 1 -0.26 -0.35 0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 -0.05 0.03 0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 11 1 0.03 0.01 -0.05 0.01 -0.06 -0.02 -0.13 0.38 0.25 12 1 0.03 -0.01 -0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 13 1 0.22 0.36 -0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 14 1 0.22 -0.36 -0.16 -0.16 0.50 0.07 0.12 -0.14 -0.11 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 17 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.06 0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 20 1 0.12 0.06 0.03 0.03 0.00 0.01 0.06 0.00 0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5368 1204.1161 1208.9917 Red. masses -- 1.4142 1.1465 3.0888 Frc consts -- 1.2029 0.9794 2.6600 IR Inten -- 1.1234 32.2726 234.8174 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 4 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 5 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 6 6 0.03 0.08 0.02 0.01 -0.01 -0.02 -0.02 0.00 0.00 7 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 8 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 9 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 10 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 11 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 12 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 13 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 0.00 14 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 15 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 16 6 0.02 -0.01 0.00 0.01 0.01 0.00 0.01 0.05 -0.02 17 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 18 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 19 1 -0.07 0.00 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 20 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 21 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4089 1306.5834 1335.6753 Red. masses -- 1.1164 2.8485 1.3215 Frc consts -- 1.0121 2.8651 1.3891 IR Inten -- 2.6940 10.9913 0.0583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 7 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 8 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 9 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 10 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 11 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 12 1 0.02 0.04 -0.04 0.01 0.08 -0.05 0.07 0.39 -0.22 13 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 14 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 16 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 17 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 18 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 19 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 20 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 21 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4440 1391.5631 1403.8585 Red. masses -- 1.1178 7.8036 1.4378 Frc consts -- 1.2751 8.9033 1.6696 IR Inten -- 3.6355 206.5233 10.5941 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 6 0.00 -0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 3 6 -0.01 0.02 0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 4 6 -0.03 -0.05 0.02 0.03 0.01 -0.02 -0.08 0.08 0.06 5 6 0.03 -0.05 -0.02 0.02 0.01 -0.01 -0.08 -0.08 0.06 6 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 7 1 -0.02 0.01 0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 8 1 0.43 0.24 0.09 -0.23 -0.10 -0.03 0.48 0.11 0.03 9 1 -0.44 0.24 -0.08 -0.07 0.01 0.00 0.48 -0.12 0.03 10 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 11 1 -0.01 0.04 0.03 0.00 -0.02 0.01 0.01 0.04 0.00 12 1 0.01 0.04 -0.03 0.00 0.00 0.02 0.01 -0.04 0.00 13 1 -0.07 0.25 0.41 -0.01 0.03 0.06 0.11 -0.17 -0.42 14 1 0.07 0.25 -0.41 -0.04 -0.13 0.21 0.11 0.17 -0.41 15 6 0.01 0.01 -0.01 0.34 0.22 -0.23 0.02 0.01 -0.01 16 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 17 6 -0.01 0.00 0.00 -0.11 -0.02 0.08 0.00 0.00 0.01 18 6 0.01 -0.01 -0.01 0.34 -0.22 -0.23 0.02 -0.01 -0.01 19 1 -0.04 0.02 0.00 -0.22 0.24 0.18 -0.04 0.02 0.00 20 1 0.03 0.01 0.01 -0.23 -0.24 0.18 -0.04 -0.02 0.00 21 8 -0.01 0.00 0.00 -0.27 0.00 0.18 -0.01 0.00 0.01 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2013 1441.4254 1480.0666 Red. masses -- 2.0924 2.3168 5.6594 Frc consts -- 2.4447 2.8361 7.3044 IR Inten -- 1.5560 3.1192 98.2444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.05 0.04 -0.04 0.14 0.08 2 6 0.00 -0.01 0.00 0.01 0.05 -0.04 -0.04 -0.14 0.08 3 6 0.02 -0.05 -0.01 0.07 -0.08 -0.04 0.15 0.06 -0.07 4 6 -0.03 0.21 0.02 -0.14 0.11 0.11 -0.05 0.00 0.02 5 6 -0.03 -0.21 0.02 0.14 0.11 -0.11 -0.05 0.00 0.02 6 6 0.02 0.05 -0.01 -0.07 -0.08 0.04 0.15 -0.06 -0.07 7 1 0.18 -0.04 -0.16 -0.01 -0.07 0.06 -0.12 0.01 -0.11 8 1 -0.21 -0.37 -0.16 0.26 -0.35 -0.10 -0.08 0.10 0.05 9 1 -0.21 0.38 -0.16 -0.26 -0.35 0.10 -0.08 -0.10 0.04 10 1 0.18 0.04 -0.16 0.01 -0.07 -0.06 -0.12 -0.01 -0.11 11 1 0.00 0.07 0.03 0.03 -0.24 -0.13 -0.05 0.06 0.01 12 1 0.00 -0.07 0.03 -0.03 -0.24 0.13 -0.05 -0.06 0.01 13 1 0.05 0.34 0.25 -0.17 -0.30 0.19 -0.13 -0.16 0.09 14 1 0.05 -0.34 0.25 0.17 -0.30 -0.19 -0.13 0.16 0.09 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 0.37 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 -0.37 -0.04 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 19 1 0.02 -0.01 0.00 0.00 -0.01 -0.01 0.43 0.07 -0.01 20 1 0.02 0.01 0.00 0.00 -0.01 0.01 0.43 -0.07 -0.01 21 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.9918 1672.5282 1695.3822 Red. masses -- 4.5397 9.5411 8.4348 Frc consts -- 6.3845 15.7252 14.2844 IR Inten -- 2.7992 13.5548 18.2340 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 5 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 6 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 9 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 10 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 11 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 12 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 13 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 14 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 17 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 20 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 21 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3814 2175.8176 2985.5279 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1676 35.9192 5.7042 IR Inten -- 616.8202 199.8744 0.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 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 0.04 0.00 0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.39 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.39 10 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 -0.19 0.20 14 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 -0.19 -0.20 15 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 19 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 21 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0434 3078.3319 3079.2364 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8247 5.8567 5.8768 IR Inten -- 11.2900 6.3154 2.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 5 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.14 0.36 0.03 -0.18 0.51 0.04 -0.20 0.57 9 1 0.00 0.14 0.36 0.04 0.20 0.59 -0.04 -0.17 -0.49 10 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.51 -0.20 0.21 -0.37 0.13 -0.18 0.33 -0.12 0.16 14 1 0.51 0.20 0.21 -0.31 -0.11 -0.15 -0.39 -0.13 -0.19 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4861 3165.4607 3179.5566 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4202 IR Inten -- 49.5664 10.6318 46.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.03 0.04 3 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 7 1 -0.09 0.64 -0.06 -0.10 0.71 -0.07 0.02 -0.16 0.02 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.10 0.72 0.07 -0.09 -0.63 -0.07 -0.02 -0.16 -0.02 11 1 -0.08 -0.09 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 12 1 0.07 -0.08 -0.11 0.09 -0.10 -0.15 0.31 -0.34 -0.51 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9262 3220.2271 3227.0377 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5158 6.6020 6.6721 IR Inten -- 73.8718 52.8194 86.2404 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 0.02 12 1 -0.30 0.34 0.50 0.00 0.00 0.00 -0.01 0.01 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.04 -0.04 -0.02 -0.04 0.04 17 6 0.00 0.00 0.00 -0.02 0.04 0.04 -0.02 0.04 0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.02 0.02 -0.27 -0.41 0.49 0.28 0.42 -0.50 20 1 -0.01 0.02 0.02 0.28 -0.42 -0.50 0.27 -0.41 -0.49 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.824822103.290042772.54318 X 0.99984 0.00003 -0.01763 Y -0.00003 1.00000 0.00004 Z 0.01763 -0.00003 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25781 0.85806 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485716.7 (Joules/Mol) 116.08908 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.81 160.72 163.39 239.33 270.66 (Kelvin) 319.07 347.39 489.65 564.41 643.86 708.39 790.83 839.08 864.11 975.24 1004.79 1053.69 1112.65 1151.51 1153.61 1265.64 1288.90 1401.38 1411.08 1414.16 1431.80 1523.25 1525.70 1541.51 1574.11 1582.04 1582.24 1676.84 1684.43 1700.65 1728.74 1732.45 1739.47 1784.67 1879.88 1921.74 2001.98 2002.15 2019.84 2026.09 2073.89 2129.48 2222.90 2406.39 2439.27 3020.54 3130.51 4295.50 4327.90 4429.03 4430.33 4552.98 4554.39 4574.67 4589.59 4633.18 4642.98 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195189 Thermal correction to Enthalpy= 0.196133 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143684 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.445 99.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.484 27.563 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340034D-68 -68.468478 -157.654497 Total V=0 0.421993D+17 16.625305 38.281180 Vib (Bot) 0.351618D-82 -82.453928 -189.857186 Vib (Bot) 1 0.330743D+01 0.519491 1.196172 Vib (Bot) 2 0.183284D+01 0.263125 0.605867 Vib (Bot) 3 0.180219D+01 0.255800 0.589000 Vib (Bot) 4 0.121296D+01 0.083846 0.193061 Vib (Bot) 5 0.106461D+01 0.027192 0.062612 Vib (Bot) 6 0.891290D+00 -0.049981 -0.115086 Vib (Bot) 7 0.811564D+00 -0.090677 -0.208792 Vib (Bot) 8 0.545505D+00 -0.263201 -0.606043 Vib (Bot) 9 0.456901D+00 -0.340178 -0.783289 Vib (Bot) 10 0.383982D+00 -0.415689 -0.957159 Vib (Bot) 11 0.336070D+00 -0.473571 -1.090437 Vib (Bot) 12 0.285603D+00 -0.544237 -1.253151 Vib (Bot) 13 0.260453D+00 -0.584271 -1.345334 Vib (Bot) 14 0.248474D+00 -0.604720 -1.392418 Vib (V=0) 0.436370D+03 2.639855 6.078491 Vib (V=0) 1 0.384501D+01 0.584898 1.346777 Vib (V=0) 2 0.239982D+01 0.380178 0.875393 Vib (V=0) 3 0.237026D+01 0.374796 0.863000 Vib (V=0) 4 0.181197D+01 0.258151 0.594415 Vib (V=0) 5 0.167618D+01 0.224321 0.516518 Vib (V=0) 6 0.152196D+01 0.182403 0.419997 Vib (V=0) 7 0.145322D+01 0.162333 0.373785 Vib (V=0) 8 0.123998D+01 0.093416 0.215098 Vib (V=0) 9 0.117732D+01 0.070893 0.163238 Vib (V=0) 10 0.113043D+01 0.053244 0.122598 Vib (V=0) 11 0.110245D+01 0.042358 0.097533 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061818 Vib (V=0) 14 0.105834D+01 0.024624 0.056698 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103546D+07 6.015135 13.850359 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001428 -0.000029446 -0.000007849 2 6 -0.000007865 0.000027311 -0.000006165 3 6 -0.000000380 0.000001919 0.000015132 4 6 0.000002044 -0.000025250 -0.000011100 5 6 0.000003468 0.000018805 -0.000012065 6 6 0.000008710 -0.000008463 0.000017018 7 1 -0.000000069 0.000006787 0.000000987 8 1 -0.000001144 -0.000009938 -0.000001041 9 1 0.000007290 -0.000001816 0.000009546 10 1 -0.000006862 0.000001618 -0.000004236 11 1 -0.000001501 0.000000720 0.000004991 12 1 -0.000002670 -0.000000626 0.000006408 13 1 -0.000005062 0.000011346 0.000003415 14 1 0.000004634 -0.000002961 -0.000007504 15 6 -0.000005732 0.000013486 0.000003178 16 6 0.000013296 -0.000007202 -0.000002344 17 6 0.000015454 0.000016940 -0.000012960 18 6 0.000000507 -0.000020428 0.000003008 19 1 -0.000002319 0.000001598 -0.000006194 20 1 0.000000648 0.000002002 -0.000008936 21 8 -0.000019700 0.000002077 -0.000002174 22 8 -0.000002534 -0.000011305 0.000008990 23 8 -0.000001641 0.000012826 0.000009896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029446 RMS 0.000010074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023824 RMS 0.000005202 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06199 0.00091 0.00264 0.00657 0.00732 Eigenvalues --- 0.00816 0.00982 0.01138 0.01259 0.01490 Eigenvalues --- 0.01608 0.01775 0.02125 0.02238 0.02266 Eigenvalues --- 0.02537 0.02647 0.03223 0.03340 0.03473 Eigenvalues --- 0.03498 0.03684 0.03719 0.03777 0.04420 Eigenvalues --- 0.04545 0.04910 0.05735 0.05813 0.06193 Eigenvalues --- 0.06452 0.08529 0.10444 0.11021 0.11159 Eigenvalues --- 0.11940 0.13639 0.15132 0.16519 0.23257 Eigenvalues --- 0.28660 0.29063 0.29120 0.29639 0.32783 Eigenvalues --- 0.32841 0.34148 0.34417 0.35234 0.35553 Eigenvalues --- 0.35648 0.36191 0.36858 0.37179 0.38933 Eigenvalues --- 0.39813 0.41077 0.49399 0.53194 0.59893 Eigenvalues --- 0.66830 1.17465 1.18322 Eigenvectors required to have negative eigenvalues: R16 R8 R22 R1 R2 1 -0.54662 -0.54626 0.13871 -0.12427 0.12309 R4 D83 D85 D11 D5 1 0.12306 -0.12221 0.12192 -0.11807 0.11804 Angle between quadratic step and forces= 76.52 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00118438 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64036 0.00002 0.00000 0.00004 0.00004 2.64041 R2 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R5 2.07988 0.00001 0.00000 0.00002 0.00002 2.07989 R6 2.81664 0.00002 0.00000 0.00006 0.00006 2.81670 R7 2.08314 0.00001 0.00000 0.00002 0.00002 2.08317 R8 4.08663 0.00000 0.00000 -0.00031 -0.00031 4.08632 R9 2.87805 -0.00002 0.00000 -0.00006 -0.00006 2.87799 R10 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R11 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R12 2.81671 0.00001 0.00000 -0.00001 -0.00001 2.81670 R13 2.12113 -0.00001 0.00000 -0.00005 -0.00005 2.12109 R14 2.12805 -0.00001 0.00000 0.00001 0.00001 2.12805 R15 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R16 4.08612 0.00000 0.00000 0.00020 0.00020 4.08632 R17 4.21901 0.00000 0.00000 -0.00127 -0.00127 4.21774 R18 4.21622 0.00000 0.00000 0.00152 0.00152 4.21775 R19 2.81414 0.00002 0.00000 0.00009 0.00009 2.81424 R20 2.66255 0.00002 0.00000 0.00001 0.00001 2.66255 R21 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R22 2.66165 0.00000 0.00000 0.00000 0.00000 2.66166 R23 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 R24 2.81424 0.00002 0.00000 -0.00001 -0.00001 2.81424 R25 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R26 2.66250 0.00002 0.00000 0.00005 0.00005 2.66255 R27 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 A1 2.06330 0.00000 0.00000 -0.00004 -0.00004 2.06326 A2 2.10015 0.00000 0.00000 -0.00003 -0.00003 2.10013 A3 2.10709 0.00000 0.00000 0.00008 0.00008 2.10716 A4 2.06322 0.00000 0.00000 0.00004 0.00004 2.06326 A5 2.10017 0.00000 0.00000 -0.00005 -0.00005 2.10013 A6 2.10716 0.00001 0.00000 0.00000 0.00000 2.10716 A7 2.09279 0.00000 0.00000 0.00024 0.00024 2.09303 A8 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A9 1.68877 0.00000 0.00000 -0.00016 -0.00015 1.68861 A10 2.02917 0.00000 0.00000 -0.00010 -0.00010 2.02907 A11 1.65536 0.00000 0.00000 -0.00016 -0.00016 1.65520 A12 1.71096 0.00000 0.00000 0.00014 0.00014 1.71110 A13 1.98194 0.00000 0.00000 0.00006 0.00006 1.98199 A14 1.92135 0.00000 0.00000 -0.00005 -0.00005 1.92130 A15 1.87533 0.00000 0.00000 0.00014 0.00014 1.87546 A16 1.91897 0.00000 0.00000 -0.00007 -0.00007 1.91890 A17 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A18 1.85776 0.00000 0.00000 -0.00005 -0.00005 1.85771 A19 1.98201 0.00001 0.00000 -0.00002 -0.00002 1.98199 A20 1.91882 0.00000 0.00000 0.00008 0.00008 1.91890 A21 1.90385 0.00000 0.00000 -0.00008 -0.00008 1.90377 A22 1.92122 0.00000 0.00000 0.00008 0.00008 1.92130 A23 1.87556 0.00000 0.00000 -0.00010 -0.00010 1.87546 A24 1.85767 0.00000 0.00000 0.00003 0.00003 1.85771 A25 2.09325 0.00000 0.00000 -0.00022 -0.00022 2.09303 A26 2.09384 0.00000 0.00000 0.00008 0.00008 2.09392 A27 1.68850 0.00000 0.00000 0.00011 0.00011 1.68861 A28 2.02893 0.00000 0.00000 0.00014 0.00014 2.02907 A29 1.65510 0.00000 0.00000 0.00010 0.00010 1.65520 A30 1.71128 0.00000 0.00000 -0.00019 -0.00019 1.71110 A31 1.74327 0.00000 0.00000 0.00101 0.00101 1.74429 A32 1.74529 0.00000 0.00000 -0.00101 -0.00101 1.74428 A33 1.90273 -0.00001 0.00000 -0.00001 -0.00001 1.90272 A34 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A35 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A36 1.74503 0.00000 0.00000 0.00069 0.00069 1.74572 A37 1.87782 0.00000 0.00000 -0.00025 -0.00025 1.87757 A38 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A39 1.86751 0.00000 0.00000 -0.00003 -0.00003 1.86748 A40 2.10343 0.00000 0.00000 -0.00015 -0.00015 2.10329 A41 2.20173 -0.00001 0.00000 -0.00002 -0.00002 2.20170 A42 1.87730 0.00000 0.00000 0.00027 0.00027 1.87757 A43 1.74650 0.00000 0.00000 -0.00079 -0.00079 1.74572 A44 1.54647 0.00000 0.00000 0.00024 0.00024 1.54671 A45 1.86743 0.00000 0.00000 0.00005 0.00005 1.86748 A46 2.20179 0.00000 0.00000 -0.00009 -0.00009 2.20170 A47 2.10315 0.00000 0.00000 0.00013 0.00013 2.10329 A48 1.90275 -0.00001 0.00000 -0.00003 -0.00003 1.90272 A49 2.35199 0.00000 0.00000 0.00004 0.00004 2.35203 A50 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A51 1.82664 0.00000 0.00000 -0.00112 -0.00112 1.82552 A52 1.82460 0.00000 0.00000 0.00093 0.00092 1.82552 A53 1.88431 0.00000 0.00000 0.00002 0.00002 1.88433 D1 -0.00050 0.00000 0.00000 0.00050 0.00050 0.00000 D2 2.97224 0.00000 0.00000 0.00049 0.00049 2.97273 D3 -2.97315 0.00000 0.00000 0.00041 0.00041 -2.97273 D4 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D5 0.58754 0.00000 0.00000 0.00023 0.00023 0.58778 D6 -2.95380 0.00000 0.00000 0.00023 0.00023 -2.95357 D7 -1.14996 0.00000 0.00000 0.00009 0.00009 -1.14986 D8 -2.72369 0.00000 0.00000 0.00031 0.00031 -2.72339 D9 0.01815 0.00000 0.00000 0.00030 0.00030 0.01845 D10 1.82199 0.00000 0.00000 0.00017 0.00017 1.82216 D11 -0.58811 0.00001 0.00000 0.00033 0.00033 -0.58778 D12 2.95343 0.00000 0.00000 0.00015 0.00015 2.95357 D13 1.14976 0.00000 0.00000 0.00010 0.00010 1.14986 D14 2.72304 0.00000 0.00000 0.00035 0.00035 2.72339 D15 -0.01861 0.00000 0.00000 0.00016 0.00016 -0.01845 D16 -1.82227 0.00000 0.00000 0.00011 0.00011 -1.82216 D17 0.56412 0.00000 0.00000 -0.00192 -0.00192 0.56220 D18 2.72414 0.00000 0.00000 -0.00200 -0.00200 2.72214 D19 -1.54283 0.00000 0.00000 -0.00201 -0.00201 -1.54484 D20 -2.96306 0.00000 0.00000 -0.00173 -0.00173 -2.96480 D21 -0.80304 0.00000 0.00000 -0.00182 -0.00182 -0.80486 D22 1.21317 0.00000 0.00000 -0.00183 -0.00183 1.21134 D23 -1.19277 0.00000 0.00000 -0.00168 -0.00169 -1.19446 D24 0.96725 0.00000 0.00000 -0.00177 -0.00177 0.96548 D25 2.98346 0.00000 0.00000 -0.00178 -0.00178 2.98168 D26 0.94427 0.00000 0.00000 -0.00128 -0.00128 0.94299 D27 -1.00257 0.00000 0.00000 -0.00146 -0.00146 -1.00402 D28 3.05202 0.00000 0.00000 -0.00138 -0.00138 3.05064 D29 3.05484 0.00000 0.00000 -0.00110 -0.00110 3.05374 D30 1.10801 0.00000 0.00000 -0.00127 -0.00127 1.10674 D31 -1.12059 0.00000 0.00000 -0.00119 -0.00119 -1.12178 D32 -1.17906 0.00000 0.00000 -0.00121 -0.00121 -1.18027 D33 -3.12590 0.00000 0.00000 -0.00138 -0.00138 -3.12728 D34 0.92869 0.00000 0.00000 -0.00131 -0.00131 0.92739 D35 -0.00249 0.00000 0.00000 0.00249 0.00249 0.00000 D36 2.15860 0.00000 0.00000 0.00265 0.00264 2.16125 D37 -2.09372 0.00000 0.00000 0.00268 0.00268 -2.09103 D38 -2.16381 0.00000 0.00000 0.00256 0.00256 -2.16125 D39 -0.00272 0.00000 0.00000 0.00272 0.00272 0.00000 D40 2.02815 0.00000 0.00000 0.00276 0.00276 2.03091 D41 2.08835 0.00000 0.00000 0.00268 0.00268 2.09103 D42 -2.03374 0.00001 0.00000 0.00283 0.00283 -2.03090 D43 -0.00287 0.00000 0.00000 0.00287 0.00287 0.00000 D44 -0.59195 0.00000 0.00000 0.00198 0.00198 -0.58997 D45 1.60424 0.00000 0.00000 0.00197 0.00197 1.60620 D46 -2.61922 0.00000 0.00000 0.00187 0.00187 -2.61735 D47 -0.56037 0.00000 0.00000 -0.00183 -0.00183 -0.56220 D48 2.96661 0.00000 0.00000 -0.00182 -0.00182 2.96479 D49 1.19614 0.00000 0.00000 -0.00168 -0.00168 1.19446 D50 -2.72016 0.00000 0.00000 -0.00198 -0.00198 -2.72214 D51 0.80682 0.00000 0.00000 -0.00197 -0.00197 0.80486 D52 -0.96365 0.00000 0.00000 -0.00184 -0.00184 -0.96548 D53 1.54686 0.00000 0.00000 -0.00201 -0.00201 1.54484 D54 -1.20935 -0.00001 0.00000 -0.00200 -0.00200 -1.21134 D55 -2.97982 0.00000 0.00000 -0.00187 -0.00187 -2.98168 D56 -1.60821 0.00000 0.00000 0.00201 0.00201 -1.60620 D57 0.58788 0.00000 0.00000 0.00210 0.00210 0.58998 D58 2.61531 0.00000 0.00000 0.00204 0.00204 2.61735 D59 1.00547 0.00000 0.00000 -0.00144 -0.00144 1.00402 D60 -0.94172 0.00000 0.00000 -0.00126 -0.00126 -0.94299 D61 -3.04926 0.00000 0.00000 -0.00138 -0.00139 -3.05065 D62 -1.10548 0.00000 0.00000 -0.00125 -0.00125 -1.10674 D63 -3.05267 0.00000 0.00000 -0.00107 -0.00107 -3.05375 D64 1.12298 0.00000 0.00000 -0.00119 -0.00119 1.12178 D65 3.12866 0.00000 0.00000 -0.00138 -0.00138 3.12728 D66 1.18147 0.00000 0.00000 -0.00120 -0.00120 1.18027 D67 -0.92606 0.00000 0.00000 -0.00132 -0.00132 -0.92739 D68 -0.34853 0.00000 0.00000 -0.00285 -0.00285 -0.35138 D69 0.35444 0.00000 0.00000 -0.00307 -0.00307 0.35137 D70 -1.94877 0.00000 0.00000 -0.00044 -0.00044 -1.94921 D71 0.00611 0.00000 0.00000 -0.00045 -0.00045 0.00566 D72 2.68818 0.00000 0.00000 -0.00083 -0.00083 2.68735 D73 1.20306 0.00000 0.00000 -0.00053 -0.00053 1.20254 D74 -3.12524 0.00000 0.00000 -0.00053 -0.00053 -3.12578 D75 -0.44317 0.00000 0.00000 -0.00091 -0.00091 -0.44409 D76 -0.00966 0.00000 0.00000 0.00045 0.00045 -0.00921 D77 3.12383 0.00000 0.00000 0.00052 0.00052 3.12435 D78 -0.00168 0.00000 0.00000 0.00168 0.00168 0.00000 D79 1.86173 0.00000 0.00000 0.00092 0.00092 1.86265 D80 -1.77346 0.00000 0.00000 0.00117 0.00117 -1.77228 D81 -1.86367 0.00000 0.00000 0.00102 0.00102 -1.86265 D82 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D83 2.64774 0.00000 0.00000 0.00051 0.00051 2.64825 D84 1.77082 0.00000 0.00000 0.00147 0.00147 1.77228 D85 -2.64896 0.00000 0.00000 0.00071 0.00071 -2.64825 D86 -0.00096 0.00000 0.00000 0.00096 0.00096 0.00000 D87 0.67564 0.00000 0.00000 0.00144 0.00144 0.67709 D88 2.43463 0.00000 0.00000 0.00223 0.00223 2.43687 D89 -1.25999 0.00000 0.00000 0.00176 0.00176 -1.25822 D90 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D91 -1.20270 0.00000 0.00000 0.00017 0.00017 -1.20254 D92 -0.00567 0.00000 0.00000 0.00001 0.00001 -0.00566 D93 3.12561 0.00000 0.00000 0.00017 0.00017 3.12578 D94 -2.68720 0.00000 0.00000 -0.00015 -0.00015 -2.68735 D95 0.44408 0.00000 0.00000 0.00001 0.00001 0.44409 D96 -0.67861 0.00000 0.00000 0.00153 0.00153 -0.67708 D97 1.25619 0.00000 0.00000 0.00204 0.00204 1.25822 D98 -2.43915 0.00000 0.00000 0.00228 0.00228 -2.43686 D99 0.00950 0.00000 0.00000 -0.00029 -0.00029 0.00921 D100 -3.12393 0.00000 0.00000 -0.00042 -0.00042 -3.12435 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005199 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-1.275489D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C10H10O3|DAW11|02-Dec-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Re gio TS OPT2||0,1|C,0.827557238,-0.7007399952,1.4410148511|C,0.83342643 13,0.6964680637,1.4398903502|C,1.3060634995,1.3521600258,0.3053116162| C,2.410948917,0.7509933314,-0.4943240588|C,2.4031007132,-0.771984737,- 0.4947461834|C,1.2940776153,-1.3623057763,0.3073079421|H,1.1616430303, 2.4396688644,0.1973811153|H,2.3765014535,1.1344136883,-1.5486645014|H, 2.3618395591,-1.1542869103,-1.5492824901|H,1.1406757412,-2.4488197905, 0.2015809033|H,0.3196026649,-1.2537553288,2.2457130325|H,0.3298230603, 1.255043584,2.2434747137|H,3.3716974522,-1.1452673993,-0.0581536314|H, 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SEVERN'S DESK Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:02:58 2013.