Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2164. 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_EXORTS_WORKDAMMIT.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 OPTEXO22 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.32621 -0.68623 -0.66253 C -2.31921 0.69725 -0.66432 C -1.34878 1.35295 0.12015 C -0.97315 0.76251 1.43707 C -0.97879 -0.76003 1.43845 C -1.36464 -1.3497 0.12488 H -1.202 2.44071 0.01997 H 0.03527 1.14298 1.75615 H 0.02826 -1.14767 1.75352 H -1.22185 -2.43753 0.02213 H -2.96248 -1.25249 -1.35743 H -2.95019 1.26847 -1.35994 H -1.71556 -1.12766 2.2061 H -1.71091 1.13687 2.20042 C 1.43377 1.13752 -0.23624 C 0.28737 0.71415 -1.08458 C 0.28586 -0.71188 -1.08773 C 1.42815 -1.14322 -0.23996 H -0.02482 1.33686 -1.92761 H -0.03555 -1.33186 -1.92873 O 2.08567 -0.00499 0.26819 O 1.88987 -2.22198 0.09747 O 1.90116 2.21341 0.10237 Add virtual bond connecting atoms C16 and C3 Dist= 4.02D+00. Add virtual bond connecting atoms C17 and C6 Dist= 4.05D+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) 1.3835 estimate D2E/DX2 ! ! R2 R(1,6) 1.4088 estimate D2E/DX2 ! ! R3 R(1,11) 1.0993 estimate D2E/DX2 ! ! R4 R(2,3) 1.4096 estimate D2E/DX2 ! ! R5 R(2,12) 1.0992 estimate D2E/DX2 ! ! R6 R(3,4) 1.4913 estimate D2E/DX2 ! ! R7 R(3,7) 1.1022 estimate D2E/DX2 ! ! R8 R(3,16) 2.1299 calc D2E/DXDY, step= 0.0026 ! ! R9 R(4,5) 1.5226 estimate D2E/DX2 ! ! R10 R(4,8) 1.1241 estimate D2E/DX2 ! ! R11 R(4,14) 1.1257 estimate D2E/DX2 ! ! R12 R(5,6) 1.4907 estimate D2E/DX2 ! ! R13 R(5,9) 1.1241 estimate D2E/DX2 ! ! R14 R(5,13) 1.1257 estimate D2E/DX2 ! ! R15 R(6,10) 1.102 estimate D2E/DX2 ! ! R16 R(6,17) 2.1451 calc D2E/DXDY, step= 0.0026 ! ! R17 R(15,16) 1.4877 estimate D2E/DX2 ! ! R18 R(15,21) 1.4088 estimate D2E/DX2 ! ! R19 R(15,23) 1.2209 estimate D2E/DX2 ! ! R20 R(16,17) 1.426 estimate D2E/DX2 ! ! R21 R(16,19) 1.0936 estimate D2E/DX2 ! ! R22 R(17,18) 1.4865 estimate D2E/DX2 ! ! R23 R(17,20) 1.0931 estimate D2E/DX2 ! ! R24 R(18,21) 1.4093 estimate D2E/DX2 ! ! R25 R(18,22) 1.221 estimate D2E/DX2 ! ! A1 A(2,1,6) 117.9172 estimate D2E/DX2 ! ! A2 A(2,1,11) 121.1469 estimate D2E/DX2 ! ! A3 A(6,1,11) 120.3831 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.8986 estimate D2E/DX2 ! ! A5 A(1,2,12) 121.1685 estimate D2E/DX2 ! ! A6 A(3,2,12) 120.3729 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.729 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0106 estimate D2E/DX2 ! ! A9 A(2,3,16) 94.2758 estimate D2E/DX2 ! ! A10 A(4,3,7) 115.9421 estimate D2E/DX2 ! ! A11 A(4,3,16) 100.793 estimate D2E/DX2 ! ! A12 A(7,3,16) 98.1802 estimate D2E/DX2 ! ! A13 A(3,4,5) 113.3147 estimate D2E/DX2 ! ! A14 A(3,4,8) 110.0369 estimate D2E/DX2 ! ! A15 A(3,4,14) 107.5833 estimate D2E/DX2 ! ! A16 A(5,4,8) 109.9709 estimate D2E/DX2 ! ! A17 A(5,4,14) 109.2399 estimate D2E/DX2 ! ! A18 A(8,4,14) 106.434 estimate D2E/DX2 ! ! A19 A(4,5,6) 113.3118 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.9843 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.2444 estimate D2E/DX2 ! ! A22 A(6,5,9) 110.0272 estimate D2E/DX2 ! ! A23 A(6,5,13) 107.5967 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.414 estimate D2E/DX2 ! ! A25 A(1,6,5) 118.8743 estimate D2E/DX2 ! ! A26 A(1,6,10) 120.0807 estimate D2E/DX2 ! ! A27 A(1,6,17) 93.9671 estimate D2E/DX2 ! ! A28 A(5,6,10) 116.0481 estimate D2E/DX2 ! ! A29 A(5,6,17) 100.4489 estimate D2E/DX2 ! ! A30 A(10,6,17) 98.1127 estimate D2E/DX2 ! ! A31 A(16,15,21) 109.2666 estimate D2E/DX2 ! ! A32 A(16,15,23) 134.7433 estimate D2E/DX2 ! ! A33 A(21,15,23) 115.9892 estimate D2E/DX2 ! ! A34 A(3,16,15) 100.6061 estimate D2E/DX2 ! ! A35 A(3,16,17) 107.4789 estimate D2E/DX2 ! ! A36 A(3,16,19) 92.6342 estimate D2E/DX2 ! ! A37 A(15,16,17) 106.6584 estimate D2E/DX2 ! ! A38 A(15,16,19) 119.8372 estimate D2E/DX2 ! ! A39 A(17,16,19) 124.5699 estimate D2E/DX2 ! ! A40 A(6,17,16) 107.2718 estimate D2E/DX2 ! ! A41 A(6,17,18) 100.5207 estimate D2E/DX2 ! ! A42 A(6,17,20) 92.2946 estimate D2E/DX2 ! ! A43 A(16,17,18) 106.7441 estimate D2E/DX2 ! ! A44 A(16,17,20) 124.692 estimate D2E/DX2 ! ! A45 A(18,17,20) 120.0097 estimate D2E/DX2 ! ! A46 A(17,18,21) 109.257 estimate D2E/DX2 ! ! A47 A(17,18,22) 134.7965 estimate D2E/DX2 ! ! A48 A(21,18,22) 115.9453 estimate D2E/DX2 ! ! A49 A(15,21,18) 108.0595 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.1076 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 171.556 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -171.3963 estimate D2E/DX2 ! ! D4 D(11,1,2,12) 0.0521 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 36.5218 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -169.4603 estimate D2E/DX2 ! ! D7 D(2,1,6,17) -67.7101 estimate D2E/DX2 ! ! D8 D(11,1,6,5) -151.9067 estimate D2E/DX2 ! ! D9 D(11,1,6,10) 2.1112 estimate D2E/DX2 ! ! D10 D(11,1,6,17) 103.8615 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -36.7837 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 170.0001 estimate D2E/DX2 ! ! D13 D(1,2,3,16) 67.9974 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 151.697 estimate D2E/DX2 ! ! D15 D(12,2,3,7) -1.5192 estimate D2E/DX2 ! ! D16 D(12,2,3,16) -103.5219 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 35.2759 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 158.8522 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -85.587 estimate D2E/DX2 ! ! D20 D(7,3,4,5) -170.4418 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -46.8654 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 68.6954 estimate D2E/DX2 ! ! D23 D(16,3,4,5) -65.7381 estimate D2E/DX2 ! ! D24 D(16,3,4,8) 57.8382 estimate D2E/DX2 ! ! D25 D(16,3,4,14) 173.399 estimate D2E/DX2 ! ! D26 D(2,3,16,15) -170.4182 estimate D2E/DX2 ! ! D27 D(2,3,16,17) -59.0272 estimate D2E/DX2 ! ! D28 D(2,3,16,19) 68.5619 estimate D2E/DX2 ! ! D29 D(4,3,16,15) -50.0907 estimate D2E/DX2 ! ! D30 D(4,3,16,17) 61.3003 estimate D2E/DX2 ! ! D31 D(4,3,16,19) -171.1106 estimate D2E/DX2 ! ! D32 D(7,3,16,15) 68.4199 estimate D2E/DX2 ! ! D33 D(7,3,16,17) 179.8109 estimate D2E/DX2 ! ! D34 D(7,3,16,19) -52.6 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.2623 estimate D2E/DX2 ! ! D36 D(3,4,5,9) 123.3457 estimate D2E/DX2 ! ! D37 D(3,4,5,13) -120.2032 estimate D2E/DX2 ! ! D38 D(8,4,5,6) -123.8748 estimate D2E/DX2 ! ! D39 D(8,4,5,9) -0.2668 estimate D2E/DX2 ! ! D40 D(8,4,5,13) 116.1843 estimate D2E/DX2 ! ! D41 D(14,4,5,6) 119.6603 estimate D2E/DX2 ! ! D42 D(14,4,5,9) -116.7317 estimate D2E/DX2 ! ! D43 D(14,4,5,13) -0.2806 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -34.8447 estimate D2E/DX2 ! ! D45 D(4,5,6,10) 170.1129 estimate D2E/DX2 ! ! D46 D(4,5,6,17) 65.6435 estimate D2E/DX2 ! ! D47 D(9,5,6,1) -158.4292 estimate D2E/DX2 ! ! D48 D(9,5,6,10) 46.5284 estimate D2E/DX2 ! ! D49 D(9,5,6,17) -57.941 estimate D2E/DX2 ! ! D50 D(13,5,6,1) 86.0313 estimate D2E/DX2 ! ! D51 D(13,5,6,10) -69.0111 estimate D2E/DX2 ! ! D52 D(13,5,6,17) -173.4804 estimate D2E/DX2 ! ! D53 D(1,6,17,16) 59.0787 estimate D2E/DX2 ! ! D54 D(1,6,17,18) 170.4619 estimate D2E/DX2 ! ! D55 D(1,6,17,20) -68.4371 estimate D2E/DX2 ! ! D56 D(5,6,17,16) -61.2527 estimate D2E/DX2 ! ! D57 D(5,6,17,18) 50.1305 estimate D2E/DX2 ! ! D58 D(5,6,17,20) 171.2315 estimate D2E/DX2 ! ! D59 D(10,6,17,16) -179.7641 estimate D2E/DX2 ! ! D60 D(10,6,17,18) -68.3808 estimate D2E/DX2 ! ! D61 D(10,6,17,20) 52.7201 estimate D2E/DX2 ! ! D62 D(21,15,16,3) 111.1932 estimate D2E/DX2 ! ! D63 D(21,15,16,17) -0.8307 estimate D2E/DX2 ! ! D64 D(21,15,16,19) -149.524 estimate D2E/DX2 ! ! D65 D(23,15,16,3) -68.4307 estimate D2E/DX2 ! ! D66 D(23,15,16,17) 179.5455 estimate D2E/DX2 ! ! D67 D(23,15,16,19) 30.8521 estimate D2E/DX2 ! ! D68 D(16,15,21,18) 1.2278 estimate D2E/DX2 ! ! D69 D(23,15,21,18) -179.0695 estimate D2E/DX2 ! ! D70 D(3,16,17,6) -0.0259 estimate D2E/DX2 ! ! D71 D(3,16,17,18) -107.0769 estimate D2E/DX2 ! ! D72 D(3,16,17,20) 105.4139 estimate D2E/DX2 ! ! D73 D(15,16,17,6) 107.1702 estimate D2E/DX2 ! ! D74 D(15,16,17,18) 0.1192 estimate D2E/DX2 ! ! D75 D(15,16,17,20) -147.3901 estimate D2E/DX2 ! ! D76 D(19,16,17,6) -106.0179 estimate D2E/DX2 ! ! D77 D(19,16,17,18) 146.9312 estimate D2E/DX2 ! ! D78 D(19,16,17,20) -0.5781 estimate D2E/DX2 ! ! D79 D(6,17,18,21) -111.1626 estimate D2E/DX2 ! ! D80 D(6,17,18,22) 68.4192 estimate D2E/DX2 ! ! D81 D(16,17,18,21) 0.6286 estimate D2E/DX2 ! ! D82 D(16,17,18,22) -179.7896 estimate D2E/DX2 ! ! D83 D(20,17,18,21) 149.9618 estimate D2E/DX2 ! ! D84 D(20,17,18,22) -30.4564 estimate D2E/DX2 ! ! D85 D(17,18,21,15) -1.1521 estimate D2E/DX2 ! ! D86 D(22,18,21,15) 179.1779 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 -2.326211 -0.686231 -0.662529 2 6 0 -2.319211 0.697253 -0.664316 3 6 0 -1.348775 1.352945 0.120152 4 6 0 -0.973155 0.762510 1.437072 5 6 0 -0.978788 -0.760035 1.438446 6 6 0 -1.364637 -1.349700 0.124880 7 1 0 -1.202000 2.440705 0.019972 8 1 0 0.035271 1.142981 1.756149 9 1 0 0.028256 -1.147665 1.753519 10 1 0 -1.221853 -2.437530 0.022135 11 1 0 -2.962478 -1.252494 -1.357432 12 1 0 -2.950194 1.268471 -1.359935 13 1 0 -1.715562 -1.127661 2.206104 14 1 0 -1.710907 1.136866 2.200422 15 6 0 1.433767 1.137520 -0.236235 16 6 0 0.287371 0.714149 -1.084581 17 6 0 0.285858 -0.711883 -1.087733 18 6 0 1.428153 -1.143222 -0.239956 19 1 0 -0.024822 1.336859 -1.927613 20 1 0 -0.035553 -1.331863 -1.928732 21 8 0 2.085668 -0.004993 0.268185 22 8 0 1.889875 -2.221985 0.097470 23 8 0 1.901159 2.213414 0.102372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383503 0.000000 3 C 2.392950 1.409633 0.000000 4 C 2.887548 2.496388 1.491302 0.000000 5 C 2.497016 2.888257 2.517831 1.522556 0.000000 6 C 1.408839 2.392500 2.702696 2.517248 1.490650 7 H 3.392254 2.180833 1.102180 2.208366 3.508081 8 H 3.843516 3.406011 2.153174 1.124051 2.179615 9 H 3.404956 3.841907 3.288944 2.179847 1.124129 10 H 2.180692 3.391500 3.793865 3.507727 2.208847 11 H 1.099264 2.166960 3.402294 3.978304 3.463304 12 H 2.167162 1.099234 2.182277 3.462359 3.978971 13 H 2.965941 3.454564 3.261769 2.171480 1.125738 14 H 3.449460 2.961422 2.122582 1.125667 2.171369 15 C 4.200622 3.802884 2.813532 2.955311 3.496526 16 C 2.994997 2.640299 2.129887 2.819574 3.184657 17 C 2.646576 2.991877 2.897331 3.183330 2.825461 18 C 3.805609 4.196447 3.751248 3.494355 2.959262 19 H 3.315076 2.696152 2.438535 3.542642 4.078893 20 H 2.695779 3.306229 3.623627 4.073589 3.543242 21 O 4.560152 4.556936 3.696121 3.363295 3.366079 22 O 4.550990 5.178674 4.823846 4.347261 3.487799 23 O 5.183017 4.549513 3.361963 3.485430 4.349780 6 7 8 9 10 6 C 0.000000 7 H 3.795343 0.000000 8 H 3.291541 2.495845 0.000000 9 H 2.152541 4.170746 2.290658 0.000000 10 H 1.101961 4.878276 4.172196 2.494838 0.000000 11 H 2.181695 4.316972 4.941577 4.316654 2.517398 12 H 3.401983 2.516835 4.317260 4.939886 4.316447 13 H 2.122250 4.216178 2.902359 1.801704 2.594076 14 H 3.257421 2.591013 1.801819 2.905770 4.214311 15 C 3.761347 2.951475 2.434218 3.340158 4.460947 16 C 2.907130 2.533626 2.883956 3.404160 3.665468 17 C 2.145082 3.657806 3.404553 2.885997 2.546145 18 C 2.824078 4.453067 3.339354 2.435914 2.960820 19 H 3.636679 2.529290 3.689350 4.441442 4.413662 20 H 2.446243 4.403443 4.439394 3.687407 2.536865 21 O 3.705857 4.105096 2.781368 2.782959 4.113085 22 O 3.369492 5.595210 4.184946 2.713353 3.120093 23 O 4.833396 3.112563 2.713364 4.186992 5.602760 11 12 13 14 15 11 H 0.000000 12 H 2.520996 0.000000 13 H 3.777456 4.470168 0.000000 14 H 4.464729 3.772174 2.264539 0.000000 15 C 5.127984 4.527578 4.584140 3.978226 0.000000 16 C 3.808367 3.296198 4.269967 3.868211 1.487668 17 C 3.304041 3.803673 3.876586 4.268128 2.337313 18 C 4.531924 5.122552 3.983265 4.583443 2.280752 19 H 3.957232 2.980728 5.100988 4.463581 2.242314 20 H 2.983215 3.947201 4.467773 5.094247 3.334861 21 O 5.448180 5.443564 4.411945 4.410370 1.408812 22 O 5.157711 6.142766 4.317761 5.354430 3.406709 23 O 6.148049 5.154307 5.354357 4.313675 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426036 0.000000 18 C 2.337649 1.486478 0.000000 19 H 1.093588 2.235903 3.333185 0.000000 20 H 2.236747 1.093142 2.242763 2.668744 0.000000 21 O 2.362417 2.361678 1.409290 3.328102 3.329656 22 O 3.547696 2.501596 1.220972 4.520220 2.933442 23 O 2.502192 3.547240 3.407041 2.932335 4.521640 21 22 23 21 O 0.000000 22 O 2.232158 0.000000 23 O 2.232234 4.435416 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 2.326211 0.686231 -0.662529 2 6 0 2.319211 -0.697253 -0.664316 3 6 0 1.348775 -1.352945 0.120152 4 6 0 0.973155 -0.762510 1.437072 5 6 0 0.978788 0.760035 1.438446 6 6 0 1.364637 1.349700 0.124880 7 1 0 1.202000 -2.440705 0.019972 8 1 0 -0.035271 -1.142981 1.756149 9 1 0 -0.028256 1.147665 1.753519 10 1 0 1.221853 2.437530 0.022135 11 1 0 2.962478 1.252494 -1.357432 12 1 0 2.950194 -1.268471 -1.359935 13 1 0 1.715562 1.127661 2.206104 14 1 0 1.710907 -1.136866 2.200422 15 6 0 -1.433767 -1.137520 -0.236235 16 6 0 -0.287371 -0.714149 -1.084581 17 6 0 -0.285858 0.711883 -1.087733 18 6 0 -1.428153 1.143222 -0.239956 19 1 0 0.024822 -1.336859 -1.927613 20 1 0 0.035553 1.331863 -1.928732 21 8 0 -2.085668 0.004993 0.268185 22 8 0 -1.889875 2.221985 0.097470 23 8 0 -1.901158 -2.213414 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241170 0.8762312 0.6721668 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 470.2390120688 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) = -0.512731297260E-01 A.U. after 16 cycles NFock= 15 Conv=0.91D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.55312 -1.45643 -1.44261 -1.36675 -1.22723 Alpha occ. eigenvalues -- -1.19212 -1.17822 -0.97112 -0.88949 -0.87300 Alpha occ. eigenvalues -- -0.83147 -0.80633 -0.67797 -0.66370 -0.65384 Alpha occ. eigenvalues -- -0.64939 -0.63059 -0.58901 -0.58337 -0.56862 Alpha occ. eigenvalues -- -0.55466 -0.54578 -0.54011 -0.52860 -0.52534 Alpha occ. eigenvalues -- -0.48137 -0.47104 -0.45499 -0.45415 -0.44615 Alpha occ. eigenvalues -- -0.43062 -0.42394 -0.36593 -0.34566 Alpha virt. eigenvalues -- -0.03776 -0.01954 0.03222 0.05448 0.06390 Alpha virt. eigenvalues -- 0.06892 0.09620 0.10865 0.11509 0.11832 Alpha virt. eigenvalues -- 0.12224 0.12597 0.13021 0.13739 0.14368 Alpha virt. eigenvalues -- 0.14542 0.14790 0.15384 0.15540 0.15604 Alpha virt. eigenvalues -- 0.15870 0.16239 0.17290 0.18016 0.18933 Alpha virt. eigenvalues -- 0.19685 0.22796 0.23164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153685 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062943 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 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862196 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858829 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 0.897206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897481 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208695 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.214882 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678265 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 0.833960 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.833354 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266566 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266244 Mulliken charges: 1 1 C -0.150470 2 C -0.148527 3 C -0.065420 4 C -0.153685 5 C -0.153901 6 C -0.062943 7 H 0.137513 8 H 0.108715 9 H 0.108903 10 H 0.137804 11 H 0.141242 12 H 0.141171 13 H 0.102794 14 H 0.102519 15 C 0.321124 16 C -0.208695 17 C -0.214882 18 C 0.321735 19 H 0.166040 20 H 0.166646 21 O -0.264871 22 O -0.266566 23 O -0.266244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009229 2 C -0.007357 3 C 0.072093 4 C 0.057548 5 C 0.057796 6 C 0.074861 15 C 0.321124 16 C -0.042655 17 C -0.048236 18 C 0.321735 21 O -0.264871 22 O -0.266566 23 O -0.266244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5158 Y= -0.0176 Z= -1.7074 Tot= 5.7740 N-N= 4.702390120688D+02 E-N=-8.426991858660D+02 KE=-4.713595634815D+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 -0.000014014 -0.000017845 -0.000035669 2 6 -0.000043299 0.000050647 -0.000034884 3 6 0.010697435 -0.004168731 -0.007719449 4 6 -0.000039900 0.000017683 -0.000056180 5 6 -0.000033052 -0.000015737 -0.000010382 6 6 0.011056965 0.004244216 -0.008045609 7 1 -0.000012759 0.000000129 -0.000037325 8 1 0.000004682 0.000003247 0.000020911 9 1 0.000007812 0.000006186 0.000013390 10 1 -0.000022057 -0.000006751 -0.000011537 11 1 0.000006555 -0.000016767 0.000001089 12 1 -0.000001610 0.000001501 0.000006341 13 1 0.000011939 0.000005861 -0.000001555 14 1 0.000015479 -0.000001835 0.000007849 15 6 0.000020901 0.000001336 0.000006459 16 6 -0.010625172 0.004105572 0.007819781 17 6 -0.011070445 -0.004153107 0.008039144 18 6 0.000013677 -0.000044811 -0.000000785 19 1 -0.000005827 -0.000008614 0.000006890 20 1 0.000007539 -0.000026509 0.000015350 21 8 0.000013255 0.000031696 0.000012311 22 8 0.000014010 -0.000016640 0.000000813 23 8 -0.000002113 0.000009271 0.000003048 ------------------------------------------------------------------- Cartesian Forces: Max 0.011070445 RMS 0.003387441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013917148 RMS 0.001554877 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060044 RMS(Int)= 0.00015259 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326098 -0.686333 -0.662620 2 6 0 -2.318612 0.697096 -0.664666 3 6 0 -1.347869 1.352644 0.119573 4 6 0 -0.972437 0.762344 1.436626 5 6 0 -0.978547 -0.760153 1.438341 6 6 0 -1.364745 -1.349810 0.124934 7 1 0 -1.200793 2.440344 0.019180 8 1 0 0.036107 1.142630 1.755551 9 1 0 0.028447 -1.147926 1.753398 10 1 0 -1.222193 -2.437684 0.022335 11 1 0 -2.962501 -1.252527 -1.357456 12 1 0 -2.949452 1.268410 -1.360336 13 1 0 -1.715323 -1.127553 2.206106 14 1 0 -1.710041 1.137028 2.199960 15 6 0 1.432798 1.137740 -0.235590 16 6 0 0.286419 0.714346 -1.083968 17 6 0 0.285386 -0.711781 -1.087472 18 6 0 1.427767 -1.143029 -0.239790 19 1 0 -0.025959 1.337127 -1.926878 20 1 0 -0.035874 -1.331675 -1.928592 21 8 0 2.084983 -0.004735 0.268579 22 8 0 1.889740 -2.221748 0.097432 23 8 0 1.900026 2.213658 0.103169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383451 0.000000 3 C 2.392945 1.409651 0.000000 4 C 2.887542 2.496371 1.491319 0.000000 5 C 2.497074 2.888250 2.517829 1.522510 0.000000 6 C 1.408773 2.392312 2.702512 2.517069 1.490598 7 H 3.392237 2.180843 1.102180 2.208389 3.508076 8 H 3.843523 3.405973 2.153119 1.124051 2.179616 9 H 3.405010 3.841852 3.288843 2.179736 1.124129 10 H 2.180596 3.391305 3.793657 3.507531 2.208743 11 H 1.099264 2.166929 3.402288 3.978310 3.463378 12 H 2.167117 1.099234 2.182268 3.462324 3.978961 13 H 2.966026 3.454654 3.261905 2.171565 1.125738 14 H 3.449425 2.961415 2.122656 1.125667 2.171276 15 C 4.199869 3.801493 2.811483 2.953369 3.495516 16 C 2.994108 2.638617 2.127635 2.817874 3.183760 17 C 2.645939 2.990737 2.895916 3.182174 2.824818 18 C 3.805109 4.195466 3.749891 3.493108 2.958558 19 H 3.314118 2.694267 2.436318 3.541095 4.078077 20 H 2.695232 3.305195 3.622413 4.072684 3.542811 21 O 4.559533 4.555783 3.694476 3.361631 3.365147 22 O 4.550656 5.177902 4.822747 4.346298 3.487316 23 O 5.182326 4.548234 3.360124 3.483599 4.348841 6 7 8 9 10 6 C 0.000000 7 H 3.795172 0.000000 8 H 3.291437 2.495791 0.000000 9 H 2.152588 4.170639 2.290570 0.000000 10 H 1.101961 4.878076 4.172050 2.494826 0.000000 11 H 2.181689 4.316947 4.941582 4.316726 2.517358 12 H 3.401823 2.516804 4.317191 4.939828 4.316287 13 H 2.122164 4.216311 2.902454 1.801692 2.593930 14 H 3.257196 2.591094 1.801822 2.905645 4.214096 15 C 3.760869 2.949151 2.432163 3.339543 4.460848 16 C 2.906635 2.531364 2.882525 3.403712 3.665393 17 C 2.144747 3.656405 3.403492 2.885616 2.546214 18 C 2.823810 4.451625 3.338015 2.435348 2.960934 19 H 3.636195 2.526750 3.688085 4.441045 4.413571 20 H 2.446057 4.402156 4.438499 3.687133 2.537070 21 O 3.705467 4.103284 2.779465 2.782249 4.113063 22 O 3.369378 5.593981 4.183821 2.712882 3.120320 23 O 4.832960 3.110228 2.711395 4.186444 5.602657 11 12 13 14 15 11 H 0.000000 12 H 2.520972 0.000000 13 H 3.777571 4.470260 0.000000 14 H 4.464732 3.772149 2.264596 0.000000 15 C 5.127437 4.526173 4.583024 3.976097 0.000000 16 C 3.807737 3.294575 4.268975 3.866354 1.487680 17 C 3.303644 3.802602 3.875998 4.266970 2.337303 18 C 4.531624 5.121592 3.982671 4.582235 2.280779 19 H 3.956491 2.978674 5.100016 4.461722 2.242361 20 H 2.982885 3.946174 4.467431 5.093355 3.334856 21 O 5.447758 5.442407 4.411015 4.408635 1.408823 22 O 5.157551 6.141992 4.317436 5.353543 3.406738 23 O 6.147522 5.152938 5.353203 4.311409 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426132 0.000000 18 C 2.337767 1.486463 0.000000 19 H 1.093588 2.235970 3.333281 0.000000 20 H 2.236843 1.093142 2.242740 2.668821 0.000000 21 O 2.362476 2.361639 1.409286 3.328169 3.329619 22 O 3.547815 2.501589 1.220972 4.520324 2.933426 23 O 2.502191 3.547236 3.407052 2.932374 4.521631 21 22 23 21 O 0.000000 22 O 2.232164 0.000000 23 O 2.232228 4.435422 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 2.326337 0.685889 -0.661809 2 6 0 2.318545 -0.697538 -0.663922 3 6 0 1.347362 -1.352907 0.119921 4 6 0 0.971566 -0.762585 1.436860 5 6 0 0.978013 0.759910 1.438650 6 6 0 1.364836 1.349543 0.125415 7 1 0 1.200082 -2.440570 0.019422 8 1 0 -0.037182 -1.142661 1.755389 9 1 0 -0.029013 1.147893 1.753346 10 1 0 1.222564 2.437453 0.022813 11 1 0 2.963127 1.251974 -1.356379 12 1 0 2.949519 -1.268959 -1.359382 13 1 0 1.714582 1.127112 2.206708 14 1 0 1.708800 -1.137468 2.200454 15 6 0 -1.433124 -1.137369 -0.236277 16 6 0 -0.286332 -0.714190 -1.084204 17 6 0 -0.284981 0.711937 -1.087641 18 6 0 -1.427585 1.143400 -0.240368 19 1 0 0.026225 -1.337001 -1.927026 20 1 0 0.036733 1.331800 -1.928610 21 8 0 -2.085245 0.005228 0.267701 22 8 0 -1.889445 2.222206 0.096730 23 8 0 -1.900718 -2.213199 0.102257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242574 0.8767088 0.6724165 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 470.2847927236 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000153 0.000073 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) = -0.513409081444E-01 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.000200442 0.000224161 -0.000150236 2 6 -0.000300963 -0.000146615 -0.000156528 3 6 0.011010826 -0.004149232 -0.007716371 4 6 -0.000112163 0.000062053 0.000039006 5 6 -0.000065572 -0.000020035 0.000038185 6 6 0.011385800 0.004141160 -0.008067663 7 1 -0.000059881 0.000034722 -0.000000250 8 1 -0.000002836 0.000000742 0.000045705 9 1 0.000005294 -0.000008296 0.000012188 10 1 -0.000024950 -0.000020849 -0.000012748 11 1 -0.000004677 -0.000021038 0.000015155 12 1 -0.000015053 0.000005682 0.000015438 13 1 0.000013019 0.000019676 0.000010335 14 1 0.000017898 0.000002485 0.000010385 15 6 0.000126141 -0.000014989 -0.000036521 16 6 -0.010740215 0.004303314 0.007927858 17 6 -0.011203135 -0.004409449 0.008154925 18 6 0.000020977 -0.000023271 -0.000063366 19 1 0.000084443 -0.000022465 -0.000083863 20 1 0.000044026 -0.000011912 -0.000013075 21 8 0.000008884 0.000059119 0.000015349 22 8 0.000016710 -0.000021009 0.000008655 23 8 -0.000004131 0.000016047 0.000007439 ------------------------------------------------------------------- Cartesian Forces: Max 0.011385800 RMS 0.003443911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013994534 RMS 0.001557150 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00060083 RMS(Int)= 0.00015266 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.325612 -0.686077 -0.662879 2 6 0 -2.319097 0.697356 -0.664409 3 6 0 -1.348883 1.353056 0.120205 4 6 0 -0.972912 0.762627 1.436968 5 6 0 -0.978069 -0.759873 1.438000 6 6 0 -1.363730 -1.349404 0.124301 7 1 0 -1.202340 2.440861 0.020171 8 1 0 0.035465 1.143241 1.756028 9 1 0 0.029095 -1.147318 1.752920 10 1 0 -1.220645 -2.437174 0.021343 11 1 0 -2.961736 -1.252438 -1.357834 12 1 0 -2.950215 1.268506 -1.359961 13 1 0 -1.714696 -1.127827 2.205643 14 1 0 -1.710667 1.136759 2.200426 15 6 0 1.433380 1.137330 -0.236069 16 6 0 0.286899 0.714051 -1.084320 17 6 0 0.284904 -0.712076 -1.087120 18 6 0 1.427182 -1.143439 -0.239310 19 1 0 -0.025142 1.336673 -1.927472 20 1 0 -0.036693 -1.332126 -1.927997 21 8 0 2.084981 -0.005248 0.268580 22 8 0 1.888738 -2.222225 0.098268 23 8 0 1.901023 2.213179 0.102334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383449 0.000000 3 C 2.392757 1.409566 0.000000 4 C 2.887542 2.496449 1.491249 0.000000 5 C 2.497000 2.888251 2.517649 1.522510 0.000000 6 C 1.408855 2.392492 2.702504 2.517242 1.490666 7 H 3.392055 2.180735 1.102180 2.208261 3.507881 8 H 3.843462 3.406067 2.153220 1.124051 2.179504 9 H 3.404918 3.841914 3.288837 2.179847 1.124129 10 H 2.180700 3.391479 3.793687 3.507719 2.208868 11 H 1.099264 2.166915 3.402131 3.978294 3.463270 12 H 2.167129 1.099234 2.182271 3.462435 3.978978 13 H 2.965936 3.454531 3.261540 2.171387 1.125738 14 H 3.449552 2.961510 2.122496 1.125667 2.171453 15 C 4.199643 3.802385 2.813264 2.954606 3.495278 16 C 2.993858 2.639663 2.129552 2.818931 3.183503 17 C 2.644892 2.990987 2.896837 3.182432 2.823759 18 C 3.804215 4.195693 3.750770 3.493344 2.957317 19 H 3.314042 2.695605 2.438348 3.542210 4.077987 20 H 2.693892 3.305271 3.623144 4.072773 3.541694 21 O 4.558999 4.556317 3.695731 3.362361 3.364413 22 O 4.549708 5.177983 4.823412 4.346321 3.485963 23 O 5.182247 4.549179 3.361848 3.484946 4.348817 6 7 8 9 10 6 C 0.000000 7 H 3.795128 0.000000 8 H 3.291437 2.495832 0.000000 9 H 2.152486 4.170597 2.290570 0.000000 10 H 1.101961 4.878069 4.172088 2.494781 0.000000 11 H 2.181685 4.316808 4.941521 4.316585 2.517365 12 H 3.401974 2.516794 4.317333 4.939891 4.316420 13 H 2.122323 4.215961 2.902235 1.801706 2.594155 14 H 3.257556 2.590866 1.801808 2.905864 4.214443 15 C 3.759992 2.951588 2.433650 3.338819 4.459505 16 C 2.905716 2.533694 2.883573 3.403099 3.664068 17 C 2.142831 3.657731 3.404102 2.884562 2.543882 18 C 2.822025 4.452968 3.338736 2.433854 2.958492 19 H 3.635465 2.529494 3.689073 4.440545 4.412372 20 H 2.444024 4.403353 4.438996 3.686140 2.534325 21 O 3.704211 4.105074 2.780655 2.781053 4.111271 22 O 3.367646 5.595108 4.184394 2.711378 3.117753 23 O 4.832297 3.112789 2.712891 4.185868 5.601531 11 12 13 14 15 11 H 0.000000 12 H 2.520971 0.000000 13 H 3.777433 4.470173 0.000000 14 H 4.464824 3.772293 2.264596 0.000000 15 C 5.127025 4.527278 4.582933 3.977630 0.000000 16 C 3.807298 3.295801 4.268811 3.867623 1.487653 17 C 3.302416 3.803044 3.874731 4.267137 2.337431 18 C 4.530516 5.122006 3.981135 4.582327 2.280780 19 H 3.956206 2.980397 5.100097 4.463240 2.242291 20 H 2.981160 3.946462 4.465916 5.093276 3.334957 21 O 5.447022 5.443142 4.410208 4.409439 1.408808 22 O 5.156337 6.142239 4.315492 5.353276 3.406720 23 O 6.147277 5.154147 5.353471 4.313349 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426131 0.000000 18 C 2.337639 1.486490 0.000000 19 H 1.093588 2.235999 3.333181 0.000000 20 H 2.236815 1.093142 2.242809 2.668823 0.000000 21 O 2.362377 2.361737 1.409301 3.328065 3.329722 22 O 3.547692 2.501595 1.220972 4.520212 2.933481 23 O 2.502185 3.547359 3.407071 2.932319 4.521744 21 22 23 21 O 0.000000 22 O 2.232152 0.000000 23 O 2.232240 4.435423 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 2.325552 0.686503 -0.662131 2 6 0 2.319335 -0.696932 -0.663594 3 6 0 1.348966 -1.352801 0.120687 4 6 0 0.972372 -0.762388 1.437278 5 6 0 0.977200 0.760114 1.438236 6 6 0 1.363231 1.349662 0.124653 7 1 0 1.202695 -2.440643 0.020652 8 1 0 -0.036044 -1.143202 1.755976 9 1 0 -0.030165 1.147358 1.752756 10 1 0 1.219950 2.437396 0.021587 11 1 0 2.961816 1.252966 -1.356874 12 1 0 2.950838 -1.267981 -1.358880 13 1 0 1.713459 1.128264 2.206138 14 1 0 1.709919 -1.136323 2.201033 15 6 0 -1.433208 -1.137691 -0.236648 16 6 0 -0.286499 -0.714208 -1.084487 17 6 0 -0.284810 0.711919 -1.087358 18 6 0 -1.427500 1.143079 -0.240001 19 1 0 0.025995 -1.336805 -1.927491 20 1 0 0.036971 1.331996 -1.928144 21 8 0 -2.085245 0.004772 0.267698 22 8 0 -1.889415 2.221782 0.097349 23 8 0 -1.900748 -2.213624 0.101633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242566 0.8767104 0.6724168 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 470.2847839143 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000001 -0.000142 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) = -0.513425781454E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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 -0.000266942 0.000178356 -0.000157570 2 6 -0.000233014 -0.000187054 -0.000148354 3 6 0.011028820 -0.004067036 -0.007744126 4 6 -0.000072746 0.000022536 -0.000006992 5 6 -0.000104692 -0.000059797 0.000084368 6 6 0.011360307 0.004217636 -0.008036356 7 1 -0.000015640 0.000014368 -0.000038468 8 1 0.000002239 0.000017705 0.000019796 9 1 0.000000407 0.000008592 0.000038094 10 1 -0.000067068 -0.000039435 0.000023877 11 1 -0.000006873 -0.000020855 0.000010117 12 1 -0.000012616 0.000005981 0.000020415 13 1 0.000014245 0.000001456 0.000000995 14 1 0.000016407 -0.000015655 0.000019751 15 6 0.000028942 -0.000019417 -0.000054886 16 6 -0.010758968 0.004359476 0.007936555 17 6 -0.011177605 -0.004345303 0.008140007 18 6 0.000117124 -0.000029360 -0.000042971 19 1 0.000030628 -0.000023292 -0.000021518 20 1 0.000095835 -0.000013178 -0.000073506 21 8 0.000008865 0.000004339 0.000015096 22 8 0.000011816 -0.000023100 0.000005103 23 8 0.000000528 0.000013034 0.000010574 ------------------------------------------------------------------- Cartesian Forces: Max 0.011360307 RMS 0.003442537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013862325 RMS 0.001556614 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 --- -0.07148 0.00742 0.00862 0.01025 0.01049 Eigenvalues --- 0.01277 0.01634 0.02098 0.02156 0.02250 Eigenvalues --- 0.02559 0.03244 0.03641 0.03764 0.03803 Eigenvalues --- 0.04166 0.04970 0.05139 0.05252 0.05388 Eigenvalues --- 0.06815 0.06918 0.07278 0.07370 0.08293 Eigenvalues --- 0.08614 0.08670 0.08861 0.09618 0.10360 Eigenvalues --- 0.11727 0.12649 0.13022 0.14925 0.15819 Eigenvalues --- 0.15856 0.20042 0.22343 0.25000 0.25002 Eigenvalues --- 0.27137 0.30316 0.30989 0.30996 0.31149 Eigenvalues --- 0.31157 0.31814 0.32086 0.32901 0.33449 Eigenvalues --- 0.33476 0.33764 0.33767 0.34201 0.34419 Eigenvalues --- 0.34467 0.39023 0.41153 0.42999 0.43458 Eigenvalues --- 0.48438 0.94954 0.94975 Eigenvectors required to have negative eigenvalues: R8 R16 R20 R4 R2 1 0.63008 0.58200 -0.13974 -0.12644 -0.12582 D75 D77 D5 D11 D44 1 -0.11359 0.11351 -0.10015 0.09920 0.09656 RFO step: Lambda0=3.855652532D-03 Lambda=-1.10758714D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01651435 RMS(Int)= 0.00033745 Iteration 2 RMS(Cart)= 0.00037159 RMS(Int)= 0.00018989 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00018989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61444 -0.00053 0.00000 0.01306 0.01309 2.62753 R2 2.66232 -0.00024 0.00000 -0.02441 -0.02443 2.63789 R3 2.07731 0.00000 0.00000 -0.00014 -0.00014 2.07717 R4 2.66382 -0.00023 0.00000 -0.02738 -0.02733 2.63649 R5 2.07725 0.00000 0.00000 -0.00038 -0.00038 2.07688 R6 2.81815 -0.00023 0.00000 -0.00969 -0.00956 2.80860 R7 2.08282 0.00000 0.00000 -0.00283 -0.00283 2.07999 R8 4.02490 -0.01358 0.00000 0.13954 0.13942 4.16433 R9 2.87721 -0.00048 0.00000 -0.00214 -0.00204 2.87517 R10 2.12415 0.00001 0.00000 -0.00001 -0.00001 2.12413 R11 2.12720 -0.00001 0.00000 -0.00030 -0.00030 2.12690 R12 2.81692 -0.00019 0.00000 -0.00672 -0.00677 2.81015 R13 2.12430 0.00001 0.00000 -0.00019 -0.00019 2.12411 R14 2.12734 -0.00001 0.00000 -0.00040 -0.00040 2.12694 R15 2.08240 0.00000 0.00000 -0.00220 -0.00220 2.08020 R16 4.05362 -0.01392 0.00000 0.05706 0.05710 4.11072 R17 2.81128 0.00001 0.00000 -0.00348 -0.00340 2.80789 R18 2.66227 0.00003 0.00000 0.00059 0.00045 2.66272 R19 2.30721 0.00001 0.00000 -0.00029 -0.00029 2.30692 R20 2.69482 0.00098 0.00000 -0.02431 -0.02424 2.67058 R21 2.06658 -0.00001 0.00000 -0.00342 -0.00342 2.06316 R22 2.80904 0.00004 0.00000 0.00042 0.00045 2.80949 R23 2.06574 0.00000 0.00000 -0.00164 -0.00164 2.06410 R24 2.66317 0.00007 0.00000 -0.00056 -0.00073 2.66244 R25 2.30730 0.00002 0.00000 -0.00029 -0.00029 2.30701 A1 2.05804 -0.00025 0.00000 0.00572 0.00557 2.06362 A2 2.11441 0.00011 0.00000 -0.00318 -0.00311 2.11130 A3 2.10108 0.00011 0.00000 -0.00352 -0.00344 2.09764 A4 2.05772 -0.00028 0.00000 0.00574 0.00565 2.06337 A5 2.11479 0.00010 0.00000 -0.00400 -0.00396 2.11083 A6 2.10090 0.00014 0.00000 -0.00269 -0.00267 2.09824 A7 2.07221 0.00047 0.00000 0.01680 0.01589 2.08810 A8 2.09458 -0.00023 0.00000 0.00603 0.00531 2.09989 A9 1.64542 -0.00028 0.00000 -0.02173 -0.02145 1.62397 A10 2.02357 -0.00020 0.00000 0.00642 0.00564 2.02921 A11 1.75917 -0.00029 0.00000 -0.02963 -0.02942 1.72975 A12 1.71357 0.00046 0.00000 -0.01320 -0.01316 1.70040 A13 1.97771 -0.00027 0.00000 0.00446 0.00438 1.98210 A14 1.92051 0.00011 0.00000 -0.00440 -0.00440 1.91611 A15 1.87768 0.00007 0.00000 -0.00315 -0.00311 1.87457 A16 1.91935 -0.00013 0.00000 -0.00157 -0.00151 1.91784 A17 1.90660 0.00028 0.00000 0.00054 0.00054 1.90713 A18 1.85762 -0.00005 0.00000 0.00416 0.00414 1.86176 A19 1.97766 -0.00025 0.00000 0.00500 0.00473 1.98240 A20 1.91959 -0.00012 0.00000 -0.00105 -0.00093 1.91866 A21 1.90667 0.00026 0.00000 -0.00078 -0.00074 1.90593 A22 1.92034 0.00009 0.00000 -0.00405 -0.00395 1.91639 A23 1.87792 0.00008 0.00000 -0.00238 -0.00232 1.87560 A24 1.85727 -0.00004 0.00000 0.00318 0.00314 1.86041 A25 2.07475 0.00044 0.00000 0.01143 0.01090 2.08565 A26 2.09580 -0.00021 0.00000 0.00321 0.00295 2.09875 A27 1.64004 -0.00023 0.00000 -0.00893 -0.00867 1.63136 A28 2.02542 -0.00020 0.00000 0.00343 0.00319 2.02861 A29 1.75316 -0.00025 0.00000 -0.01410 -0.01400 1.73917 A30 1.71239 0.00041 0.00000 -0.01805 -0.01816 1.69423 A31 1.90706 0.00006 0.00000 -0.00191 -0.00178 1.90529 A32 2.35171 -0.00004 0.00000 0.00104 0.00096 2.35268 A33 2.02439 -0.00002 0.00000 0.00091 0.00083 2.02522 A34 1.75591 -0.00026 0.00000 -0.02155 -0.02154 1.73437 A35 1.87586 0.00064 0.00000 -0.00877 -0.00886 1.86700 A36 1.61677 -0.00026 0.00000 -0.02741 -0.02703 1.58975 A37 1.86154 -0.00012 0.00000 0.00486 0.00461 1.86615 A38 2.09155 0.00011 0.00000 0.01305 0.01205 2.10360 A39 2.17415 -0.00005 0.00000 0.01628 0.01562 2.18977 A40 1.87225 0.00072 0.00000 0.00398 0.00391 1.87616 A41 1.75442 -0.00027 0.00000 -0.02006 -0.02004 1.73438 A42 1.61084 -0.00029 0.00000 -0.02316 -0.02302 1.58782 A43 1.86304 -0.00014 0.00000 0.00268 0.00268 1.86572 A44 2.17629 -0.00004 0.00000 0.01117 0.01094 2.18723 A45 2.09456 0.00010 0.00000 0.00896 0.00831 2.10287 A46 1.90689 0.00005 0.00000 -0.00204 -0.00198 1.90491 A47 2.35264 -0.00002 0.00000 0.00062 0.00059 2.35323 A48 2.02363 -0.00003 0.00000 0.00145 0.00141 2.02504 A49 1.88599 0.00014 0.00000 -0.00317 -0.00332 1.88267 D1 0.00188 -0.00001 0.00000 -0.00465 -0.00456 -0.00268 D2 2.99422 -0.00027 0.00000 -0.01206 -0.01197 2.98225 D3 -2.99143 0.00025 0.00000 0.00304 0.00306 -2.98837 D4 0.00091 -0.00001 0.00000 -0.00437 -0.00435 -0.00344 D5 0.63742 0.00020 0.00000 -0.03718 -0.03724 0.60018 D6 -2.95764 0.00024 0.00000 0.00797 0.00792 -2.94972 D7 -1.18176 0.00053 0.00000 -0.01798 -0.01805 -1.19981 D8 -2.65127 -0.00005 0.00000 -0.04479 -0.04478 -2.69605 D9 0.03685 -0.00002 0.00000 0.00036 0.00038 0.03723 D10 1.81272 0.00028 0.00000 -0.02559 -0.02559 1.78714 D11 -0.64200 -0.00020 0.00000 0.04613 0.04632 -0.59568 D12 2.96706 -0.00027 0.00000 -0.02477 -0.02480 2.94226 D13 1.18678 -0.00060 0.00000 0.00268 0.00263 1.18941 D14 2.64761 0.00006 0.00000 0.05360 0.05379 2.70141 D15 -0.02651 -0.00001 0.00000 -0.01729 -0.01732 -0.04384 D16 -1.80680 -0.00033 0.00000 0.01015 0.01011 -1.79669 D17 0.61568 0.00021 0.00000 -0.04579 -0.04600 0.56968 D18 2.77249 -0.00007 0.00000 -0.04796 -0.04815 2.72434 D19 -1.49378 -0.00003 0.00000 -0.04708 -0.04726 -1.54104 D20 -2.97477 0.00025 0.00000 0.02203 0.02209 -2.95268 D21 -0.81796 -0.00002 0.00000 0.01986 0.01994 -0.79802 D22 1.19896 0.00002 0.00000 0.02074 0.02083 1.21979 D23 -1.14735 0.00056 0.00000 -0.00756 -0.00752 -1.15486 D24 1.00947 0.00028 0.00000 -0.00973 -0.00967 0.99979 D25 3.02638 0.00032 0.00000 -0.00885 -0.00878 3.01760 D26 -2.97436 -0.00018 0.00000 0.00798 0.00787 -2.96649 D27 -1.03022 -0.00020 0.00000 0.00161 0.00153 -1.02869 D28 1.19663 -0.00018 0.00000 0.00487 0.00471 1.20134 D29 -0.87425 0.00019 0.00000 0.01381 0.01385 -0.86040 D30 1.06989 0.00016 0.00000 0.00743 0.00751 1.07740 D31 -2.98644 0.00018 0.00000 0.01069 0.01069 -2.97575 D32 1.19415 0.00003 0.00000 0.00874 0.00878 1.20293 D33 3.13829 0.00001 0.00000 0.00237 0.00244 3.14073 D34 -0.91804 0.00003 0.00000 0.00563 0.00562 -0.91242 D35 -0.00458 0.00001 0.00000 0.00698 0.00693 0.00235 D36 2.15279 -0.00014 0.00000 0.00451 0.00448 2.15727 D37 -2.09794 -0.00011 0.00000 0.00729 0.00731 -2.09063 D38 -2.16202 0.00016 0.00000 0.01070 0.01066 -2.15136 D39 -0.00466 0.00000 0.00000 0.00823 0.00822 0.00356 D40 2.02780 0.00004 0.00000 0.01101 0.01104 2.03884 D41 2.08847 0.00013 0.00000 0.00626 0.00621 2.09468 D42 -2.03735 -0.00003 0.00000 0.00379 0.00377 -2.03358 D43 -0.00490 0.00001 0.00000 0.00658 0.00660 0.00170 D44 -0.60815 -0.00021 0.00000 0.03419 0.03425 -0.57390 D45 2.96903 -0.00023 0.00000 -0.00901 -0.00898 2.96005 D46 1.14570 -0.00051 0.00000 0.01858 0.01869 1.16439 D47 -2.76511 0.00006 0.00000 0.03502 0.03505 -2.73006 D48 0.81207 0.00004 0.00000 -0.00818 -0.00818 0.80389 D49 -1.01126 -0.00024 0.00000 0.01942 0.01949 -0.99177 D50 1.50153 0.00001 0.00000 0.03469 0.03468 1.53621 D51 -1.20447 -0.00001 0.00000 -0.00851 -0.00855 -1.21302 D52 -3.02780 -0.00028 0.00000 0.01909 0.01912 -3.00869 D53 1.03112 0.00020 0.00000 0.00297 0.00285 1.03397 D54 2.97512 0.00017 0.00000 -0.00099 -0.00110 2.97402 D55 -1.19445 0.00016 0.00000 -0.00052 -0.00049 -1.19494 D56 -1.06906 -0.00014 0.00000 -0.00392 -0.00376 -1.07282 D57 0.87494 -0.00018 0.00000 -0.00787 -0.00771 0.86723 D58 2.98855 -0.00019 0.00000 -0.00740 -0.00710 2.98145 D59 -3.13748 0.00001 0.00000 0.00137 0.00133 -3.13614 D60 -1.19347 -0.00002 0.00000 -0.00258 -0.00262 -1.19609 D61 0.92014 -0.00003 0.00000 -0.00211 -0.00201 0.91813 D62 1.94069 0.00048 0.00000 0.00104 0.00100 1.94169 D63 -0.01450 -0.00008 0.00000 0.01763 0.01772 0.00322 D64 -2.60969 0.00004 0.00000 -0.04099 -0.04110 -2.65079 D65 -1.19434 0.00039 0.00000 -0.00799 -0.00801 -1.20235 D66 3.13366 -0.00017 0.00000 0.00861 0.00871 -3.14082 D67 0.53847 -0.00004 0.00000 -0.05001 -0.05011 0.48836 D68 0.02143 0.00015 0.00000 -0.01959 -0.01961 0.00182 D69 -3.12535 0.00022 0.00000 -0.01246 -0.01249 -3.13785 D70 -0.00045 -0.00001 0.00000 -0.00269 -0.00266 -0.00311 D71 -1.86884 0.00006 0.00000 0.01713 0.01716 -1.85169 D72 1.83982 0.00017 0.00000 -0.02432 -0.02438 1.81544 D73 1.87047 -0.00009 0.00000 -0.02850 -0.02855 1.84192 D74 0.00208 -0.00002 0.00000 -0.00868 -0.00873 -0.00665 D75 -2.57244 0.00009 0.00000 -0.05013 -0.05027 -2.62271 D76 -1.85036 -0.00015 0.00000 0.03211 0.03231 -1.81805 D77 2.56443 -0.00009 0.00000 0.05193 0.05213 2.61656 D78 -0.01009 0.00002 0.00000 0.01048 0.01059 0.00050 D79 -1.94015 -0.00052 0.00000 -0.00014 -0.00012 -1.94027 D80 1.19414 -0.00043 0.00000 0.00477 0.00476 1.19890 D81 0.01097 0.00011 0.00000 -0.00292 -0.00295 0.00803 D82 -3.13792 0.00020 0.00000 0.00199 0.00194 -3.13598 D83 2.61733 -0.00004 0.00000 0.03720 0.03732 2.65465 D84 -0.53156 0.00006 0.00000 0.04210 0.04220 -0.48936 D85 -0.02011 -0.00016 0.00000 0.01408 0.01411 -0.00599 D86 3.12724 -0.00024 0.00000 0.01021 0.01026 3.13751 Item Value Threshold Converged? Maximum Force 0.013917 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.072776 0.001800 NO RMS Displacement 0.016547 0.001200 NO Predicted change in Energy= 1.441026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.320681 -0.687623 -0.660115 2 6 0 -2.324110 0.702800 -0.656953 3 6 0 -1.387287 1.363075 0.138598 4 6 0 -0.973557 0.766549 1.435482 5 6 0 -0.970017 -0.754918 1.431636 6 6 0 -1.378102 -1.347521 0.130228 7 1 0 -1.230956 2.447085 0.029140 8 1 0 0.042747 1.150496 1.723900 9 1 0 0.046724 -1.136460 1.721646 10 1 0 -1.222765 -2.431634 0.019229 11 1 0 -2.937439 -1.253132 -1.372874 12 1 0 -2.941295 1.267989 -1.369359 13 1 0 -1.688564 -1.128753 2.213139 14 1 0 -1.692186 1.134350 2.219740 15 6 0 1.430548 1.129412 -0.229603 16 6 0 0.308097 0.703783 -1.105248 17 6 0 0.296997 -0.709379 -1.102148 18 6 0 1.419249 -1.148439 -0.231457 19 1 0 -0.023298 1.338047 -1.929785 20 1 0 -0.044683 -1.339995 -1.925941 21 8 0 2.077607 -0.013260 0.281317 22 8 0 1.866266 -2.229802 0.116712 23 8 0 1.887935 2.205741 0.120532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390431 0.000000 3 C 2.390508 1.395171 0.000000 4 C 2.884594 2.491253 1.486245 0.000000 5 C 2.490831 2.884564 2.516337 1.521476 0.000000 6 C 1.395909 2.391318 2.710625 2.517268 1.487069 7 H 3.389537 2.169848 1.100681 2.206412 3.505411 8 H 3.827270 3.386872 2.145546 1.124044 2.177548 9 H 3.388044 3.829029 3.287872 2.178142 1.124030 10 H 2.169908 3.390407 3.800149 3.506601 2.206842 11 H 1.099190 2.171264 3.395889 3.977789 3.461826 12 H 2.170854 1.099035 2.167468 3.462740 3.977896 13 H 2.974854 3.463514 3.256331 2.169828 1.125526 14 H 3.465278 2.976730 2.115757 1.125507 2.170707 15 C 4.190307 3.802905 2.851379 2.946846 3.474641 16 C 3.007429 2.670110 2.203667 2.846382 3.193300 17 C 2.654826 3.010423 2.944711 3.198786 2.833276 18 C 3.792516 4.197722 3.784348 3.488751 2.937572 19 H 3.315625 2.705065 2.477762 3.543251 4.071355 20 H 2.684785 3.313477 3.656706 4.074249 3.531555 21 O 4.548186 4.557215 3.730972 3.354073 3.340854 22 O 4.529051 5.172810 4.847148 4.333805 3.456705 23 O 5.166566 4.539233 3.381936 3.462442 4.318841 6 7 8 9 10 6 C 0.000000 7 H 3.798804 0.000000 8 H 3.286137 2.485090 0.000000 9 H 2.146459 4.163993 2.286961 0.000000 10 H 1.100795 4.878736 4.164022 2.487429 0.000000 11 H 2.167892 4.309215 4.924322 4.300569 2.503382 12 H 3.396060 2.504262 4.299600 4.925844 4.309145 13 H 2.117254 4.214958 2.903751 1.803566 2.593783 14 H 3.259508 2.595137 1.804470 2.903185 4.216497 15 C 3.762073 2.981076 2.396374 3.294923 4.447812 16 C 2.928740 2.587396 2.876463 3.383215 3.665901 17 C 2.175300 3.684795 3.392687 2.866853 2.556037 18 C 2.827653 4.474292 3.317119 2.387170 2.947825 19 H 3.645741 2.554562 3.659092 4.411467 4.409974 20 H 2.450692 4.423976 4.419449 3.654405 2.522546 21 O 3.707426 4.130796 2.752459 2.731413 4.099961 22 O 3.362220 5.610145 4.163495 2.661193 3.097152 23 O 4.826258 3.129549 2.662527 4.138108 5.584977 11 12 13 14 15 11 H 0.000000 12 H 2.521126 0.000000 13 H 3.799295 4.488652 0.000000 14 H 4.489721 3.802600 2.263115 0.000000 15 C 5.105184 4.520095 4.560171 3.968725 0.000000 16 C 3.799296 3.308569 4.284453 3.904109 1.485870 17 C 3.290978 3.803671 3.887088 4.288487 2.329683 18 C 4.504945 5.113540 3.954104 4.571709 2.277880 19 H 3.939109 2.972152 5.101180 4.477191 2.246735 20 H 2.946433 3.937222 4.458582 5.101306 3.339438 21 O 5.424419 5.436516 4.377249 4.391564 1.409051 22 O 5.123313 6.128261 4.271315 5.329430 3.405011 23 O 6.121952 5.140098 5.318759 4.286236 1.220771 16 17 18 19 20 16 C 0.000000 17 C 1.413209 0.000000 18 C 2.329999 1.486717 0.000000 19 H 1.091776 2.231485 3.338843 0.000000 20 H 2.230476 1.092272 2.247459 2.678131 0.000000 21 O 2.359635 2.359900 1.408901 3.335986 3.337114 22 O 3.539350 2.501981 1.220816 4.526384 2.935288 23 O 2.500860 3.538920 3.405009 2.934195 4.527175 21 22 23 21 O 0.000000 22 O 2.232671 0.000000 23 O 2.232889 4.435598 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 2.310946 0.711716 -0.655086 2 6 0 2.328444 -0.678604 -0.656557 3 6 0 1.396059 -1.350997 0.134043 4 6 0 0.972564 -0.763059 1.431696 5 6 0 0.953631 0.758298 1.432919 6 6 0 1.359454 1.359380 0.134696 7 1 0 1.251028 -2.436158 0.020508 8 1 0 -0.040629 -1.158236 1.715857 9 1 0 -0.067755 1.128557 1.721228 10 1 0 1.193470 2.442234 0.026864 11 1 0 2.924005 1.285833 -1.364146 12 1 0 2.953376 -1.235118 -1.369039 13 1 0 1.666094 1.136748 2.217764 14 1 0 1.692611 -1.126212 2.216819 15 6 0 -1.422921 -1.144611 -0.241614 16 6 0 -0.302312 -0.704703 -1.112547 17 6 0 -0.305529 0.708481 -1.104696 18 6 0 -1.434681 1.133231 -0.235829 19 1 0 0.037870 -1.332801 -1.938225 20 1 0 0.032128 1.345293 -1.925376 21 8 0 -2.082991 -0.010270 0.271224 22 8 0 -1.893628 2.208838 0.114640 23 8 0 -1.870397 -2.226685 0.103585 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218722 0.8776638 0.6735477 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 470.3693359919 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001705 0.000210 -0.004247 Ang= -0.52 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) = -0.500064184452E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-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 0.001519367 -0.008716649 0.000870111 2 6 0.002320319 0.008752657 0.000958542 3 6 -0.001607988 -0.000975234 -0.004031624 4 6 0.001772073 -0.000045760 0.000585837 5 6 0.001411312 -0.000113766 0.000943135 6 6 -0.002231821 0.000686327 -0.002874175 7 1 0.000582874 0.000695224 0.000015892 8 1 -0.000099486 0.000170840 0.001322952 9 1 -0.000124735 -0.000068253 0.001329928 10 1 0.000343078 -0.000912121 0.000291876 11 1 -0.000173382 0.000521391 -0.000981479 12 1 -0.000263634 -0.000430597 -0.000989986 13 1 -0.000019893 -0.000177431 0.000244199 14 1 0.000045559 0.000112599 0.000360457 15 6 0.000336749 0.001930123 0.000222523 16 6 -0.001089679 -0.005475711 -0.000276145 17 6 -0.000317126 0.005713823 -0.001704975 18 6 0.000566698 -0.001735715 0.001114355 19 1 -0.002083574 0.000941849 0.001501651 20 1 -0.001385387 -0.000837005 0.000966564 21 8 0.000130417 -0.000181641 0.000581889 22 8 0.000126988 0.000057244 -0.000401150 23 8 0.000241270 0.000087807 -0.000050378 ------------------------------------------------------------------- Cartesian Forces: Max 0.008752657 RMS 0.002074883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006121303 RMS 0.000872617 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 --- -0.07499 0.00737 0.00857 0.01005 0.01048 Eigenvalues --- 0.01272 0.01648 0.02060 0.02157 0.02331 Eigenvalues --- 0.02554 0.03182 0.03581 0.03727 0.03764 Eigenvalues --- 0.04147 0.04862 0.05134 0.05242 0.05317 Eigenvalues --- 0.06396 0.07003 0.07329 0.07523 0.08324 Eigenvalues --- 0.08655 0.08701 0.09156 0.09806 0.10543 Eigenvalues --- 0.11805 0.12870 0.13060 0.14884 0.15790 Eigenvalues --- 0.15859 0.20126 0.22279 0.25000 0.25003 Eigenvalues --- 0.27145 0.30360 0.30989 0.30996 0.31149 Eigenvalues --- 0.31157 0.31811 0.32086 0.32946 0.33451 Eigenvalues --- 0.33485 0.33765 0.33768 0.34242 0.34418 Eigenvalues --- 0.34468 0.39162 0.41157 0.42990 0.43482 Eigenvalues --- 0.48348 0.94954 0.94975 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 R4 1 0.58775 0.57910 -0.15465 0.13326 -0.13281 R2 D75 R1 D64 D14 1 -0.13100 -0.12594 0.11524 -0.11054 0.10574 RFO step: Lambda0=7.801861108D-06 Lambda=-7.42761077D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01501055 RMS(Int)= 0.00010644 Iteration 2 RMS(Cart)= 0.00011657 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62753 0.00612 0.00000 0.01185 0.01182 2.63935 R2 2.63789 -0.00192 0.00000 0.00363 0.00362 2.64151 R3 2.07717 0.00047 0.00000 0.00150 0.00150 2.07866 R4 2.63649 -0.00231 0.00000 0.00311 0.00309 2.63958 R5 2.07688 0.00057 0.00000 0.00182 0.00182 2.07870 R6 2.80860 0.00303 0.00000 0.01065 0.01065 2.81925 R7 2.07999 0.00077 0.00000 0.00308 0.00308 2.08307 R8 4.16433 -0.00249 0.00000 -0.03543 -0.03543 4.12890 R9 2.87517 0.00150 0.00000 0.00296 0.00297 2.87814 R10 2.12413 0.00031 0.00000 0.00106 0.00106 2.12519 R11 2.12690 0.00026 0.00000 0.00095 0.00095 2.12785 R12 2.81015 0.00294 0.00000 0.01028 0.01028 2.82043 R13 2.12411 0.00025 0.00000 0.00089 0.00089 2.12499 R14 2.12694 0.00024 0.00000 0.00090 0.00090 2.12783 R15 2.08020 0.00092 0.00000 0.00349 0.00349 2.08369 R16 4.11072 -0.00075 0.00000 -0.02486 -0.02485 4.08587 R17 2.80789 0.00137 0.00000 0.00389 0.00390 2.81178 R18 2.66272 0.00043 0.00000 0.00258 0.00256 2.66528 R19 2.30692 0.00015 0.00000 0.00025 0.00025 2.30718 R20 2.67058 -0.00214 0.00000 -0.00162 -0.00157 2.66901 R21 2.06316 0.00005 0.00000 0.00088 0.00088 2.06404 R22 2.80949 0.00151 0.00000 0.00429 0.00430 2.81379 R23 2.06410 0.00019 0.00000 0.00117 0.00117 2.06527 R24 2.66244 0.00015 0.00000 0.00212 0.00210 2.66454 R25 2.30701 -0.00012 0.00000 -0.00004 -0.00004 2.30697 A1 2.06362 -0.00045 0.00000 -0.00204 -0.00205 2.06156 A2 2.11130 -0.00065 0.00000 -0.00560 -0.00564 2.10566 A3 2.09764 0.00106 0.00000 0.00547 0.00542 2.10306 A4 2.06337 -0.00024 0.00000 -0.00062 -0.00063 2.06274 A5 2.11083 -0.00069 0.00000 -0.00570 -0.00572 2.10511 A6 2.09824 0.00091 0.00000 0.00469 0.00466 2.10290 A7 2.08810 0.00072 0.00000 0.00379 0.00382 2.09192 A8 2.09989 -0.00034 0.00000 0.00192 0.00185 2.10174 A9 1.62397 -0.00122 0.00000 -0.01207 -0.01207 1.61190 A10 2.02921 -0.00020 0.00000 -0.00179 -0.00179 2.02741 A11 1.72975 0.00053 0.00000 0.00588 0.00587 1.73562 A12 1.70040 0.00026 0.00000 -0.00364 -0.00361 1.69679 A13 1.98210 -0.00020 0.00000 -0.00024 -0.00027 1.98183 A14 1.91611 0.00078 0.00000 0.01030 0.01029 1.92640 A15 1.87457 -0.00008 0.00000 -0.00090 -0.00089 1.87368 A16 1.91784 -0.00036 0.00000 0.00053 0.00050 1.91834 A17 1.90713 0.00027 0.00000 -0.00213 -0.00213 1.90501 A18 1.86176 -0.00042 0.00000 -0.00824 -0.00824 1.85353 A19 1.98240 -0.00033 0.00000 -0.00071 -0.00074 1.98165 A20 1.91866 -0.00046 0.00000 -0.00089 -0.00093 1.91773 A21 1.90593 0.00044 0.00000 -0.00043 -0.00041 1.90552 A22 1.91639 0.00089 0.00000 0.01179 0.01180 1.92820 A23 1.87560 -0.00014 0.00000 -0.00271 -0.00270 1.87289 A24 1.86041 -0.00041 0.00000 -0.00768 -0.00768 1.85273 A25 2.08565 0.00078 0.00000 0.00264 0.00268 2.08833 A26 2.09875 -0.00031 0.00000 0.00158 0.00156 2.10031 A27 1.63136 -0.00143 0.00000 -0.01264 -0.01263 1.61874 A28 2.02861 -0.00031 0.00000 -0.00344 -0.00346 2.02515 A29 1.73917 0.00042 0.00000 0.00777 0.00775 1.74692 A30 1.69423 0.00064 0.00000 0.00337 0.00340 1.69763 A31 1.90529 -0.00008 0.00000 -0.00229 -0.00227 1.90302 A32 2.35268 0.00015 0.00000 0.00163 0.00161 2.35429 A33 2.02522 -0.00008 0.00000 0.00064 0.00062 2.02584 A34 1.73437 -0.00018 0.00000 0.00344 0.00341 1.73778 A35 1.86700 0.00100 0.00000 0.00521 0.00521 1.87221 A36 1.58975 -0.00144 0.00000 -0.02362 -0.02359 1.56616 A37 1.86615 0.00022 0.00000 0.00157 0.00154 1.86770 A38 2.10360 -0.00037 0.00000 0.00164 0.00155 2.10515 A39 2.18977 0.00050 0.00000 0.00581 0.00576 2.19553 A40 1.87616 0.00043 0.00000 0.00198 0.00198 1.87814 A41 1.73438 -0.00013 0.00000 0.00353 0.00351 1.73789 A42 1.58782 -0.00092 0.00000 -0.01493 -0.01492 1.57290 A43 1.86572 0.00025 0.00000 0.00063 0.00063 1.86635 A44 2.18723 0.00049 0.00000 0.00476 0.00473 2.19196 A45 2.10287 -0.00041 0.00000 0.00039 0.00035 2.10322 A46 1.90491 -0.00008 0.00000 -0.00176 -0.00177 1.90314 A47 2.35323 -0.00008 0.00000 0.00046 0.00040 2.35363 A48 2.02504 0.00016 0.00000 0.00133 0.00127 2.02631 A49 1.88267 -0.00032 0.00000 0.00183 0.00184 1.88451 D1 -0.00268 -0.00002 0.00000 -0.00202 -0.00202 -0.00470 D2 2.98225 -0.00012 0.00000 -0.01336 -0.01332 2.96892 D3 -2.98837 0.00018 0.00000 0.01321 0.01316 -2.97521 D4 -0.00344 0.00008 0.00000 0.00187 0.00185 -0.00158 D5 0.60018 -0.00011 0.00000 0.00062 0.00063 0.60081 D6 -2.94972 0.00027 0.00000 0.00199 0.00201 -2.94771 D7 -1.19981 0.00010 0.00000 -0.00143 -0.00138 -1.20120 D8 -2.69605 -0.00047 0.00000 -0.01551 -0.01554 -2.71160 D9 0.03723 -0.00009 0.00000 -0.01413 -0.01416 0.02307 D10 1.78714 -0.00026 0.00000 -0.01756 -0.01756 1.76958 D11 -0.59568 0.00021 0.00000 0.00536 0.00535 -0.59033 D12 2.94226 -0.00027 0.00000 -0.00552 -0.00557 2.93670 D13 1.18941 0.00022 0.00000 0.00572 0.00567 1.19508 D14 2.70141 0.00045 0.00000 0.01758 0.01761 2.71901 D15 -0.04384 -0.00002 0.00000 0.00669 0.00669 -0.03715 D16 -1.79669 0.00047 0.00000 0.01793 0.01792 -1.77877 D17 0.56968 -0.00013 0.00000 -0.00660 -0.00660 0.56308 D18 2.72434 -0.00015 0.00000 0.00175 0.00176 2.72610 D19 -1.54104 -0.00028 0.00000 -0.00314 -0.00314 -1.54418 D20 -2.95268 0.00028 0.00000 0.00461 0.00460 -2.94807 D21 -0.79802 0.00026 0.00000 0.01296 0.01296 -0.78505 D22 1.21979 0.00013 0.00000 0.00807 0.00807 1.22785 D23 -1.15486 0.00082 0.00000 0.00313 0.00313 -1.15173 D24 0.99979 0.00079 0.00000 0.01148 0.01150 1.01129 D25 3.01760 0.00066 0.00000 0.00659 0.00660 3.02420 D26 -2.96649 -0.00117 0.00000 -0.00928 -0.00928 -2.97577 D27 -1.02869 -0.00070 0.00000 -0.00470 -0.00470 -1.03339 D28 1.20134 -0.00048 0.00000 -0.00655 -0.00654 1.19480 D29 -0.86040 -0.00061 0.00000 -0.00710 -0.00711 -0.86750 D30 1.07740 -0.00015 0.00000 -0.00252 -0.00253 1.07487 D31 -2.97575 0.00008 0.00000 -0.00437 -0.00437 -2.98012 D32 1.20293 -0.00063 0.00000 -0.00849 -0.00852 1.19441 D33 3.14073 -0.00017 0.00000 -0.00392 -0.00395 3.13679 D34 -0.91242 0.00006 0.00000 -0.00577 -0.00578 -0.91821 D35 0.00235 0.00001 0.00000 0.00512 0.00511 0.00746 D36 2.15727 0.00058 0.00000 0.01936 0.01934 2.17661 D37 -2.09063 0.00009 0.00000 0.00933 0.00932 -2.08132 D38 -2.15136 -0.00059 0.00000 -0.00858 -0.00857 -2.15993 D39 0.00356 -0.00002 0.00000 0.00566 0.00566 0.00922 D40 2.03884 -0.00052 0.00000 -0.00437 -0.00436 2.03448 D41 2.09468 -0.00003 0.00000 0.00231 0.00231 2.09699 D42 -2.03358 0.00054 0.00000 0.01655 0.01654 -2.01705 D43 0.00170 0.00004 0.00000 0.00652 0.00652 0.00821 D44 -0.57390 0.00008 0.00000 -0.00277 -0.00279 -0.57669 D45 2.96005 -0.00027 0.00000 -0.00517 -0.00518 2.95487 D46 1.16439 -0.00115 0.00000 -0.01229 -0.01230 1.15209 D47 -2.73006 0.00024 0.00000 -0.01008 -0.01010 -2.74017 D48 0.80389 -0.00011 0.00000 -0.01248 -0.01250 0.79139 D49 -0.99177 -0.00098 0.00000 -0.01960 -0.01962 -1.01139 D50 1.53621 0.00034 0.00000 -0.00564 -0.00565 1.53056 D51 -1.21302 -0.00002 0.00000 -0.00804 -0.00804 -1.22107 D52 -3.00869 -0.00089 0.00000 -0.01516 -0.01516 -3.02385 D53 1.03397 0.00073 0.00000 0.00611 0.00613 1.04010 D54 2.97402 0.00108 0.00000 0.00881 0.00884 2.98286 D55 -1.19494 0.00046 0.00000 0.00659 0.00659 -1.18835 D56 -1.07282 0.00019 0.00000 0.00502 0.00505 -1.06777 D57 0.86723 0.00054 0.00000 0.00772 0.00775 0.87498 D58 2.98145 -0.00008 0.00000 0.00550 0.00551 2.98696 D59 -3.13614 0.00025 0.00000 0.00592 0.00592 -3.13022 D60 -1.19609 0.00060 0.00000 0.00862 0.00863 -1.18747 D61 0.91813 -0.00002 0.00000 0.00640 0.00638 0.92451 D62 1.94169 0.00092 0.00000 0.00416 0.00417 1.94586 D63 0.00322 -0.00015 0.00000 -0.00329 -0.00329 -0.00007 D64 -2.65079 -0.00098 0.00000 -0.02132 -0.02132 -2.67211 D65 -1.20235 0.00092 0.00000 -0.00395 -0.00395 -1.20630 D66 -3.14082 -0.00015 0.00000 -0.01141 -0.01141 3.13096 D67 0.48836 -0.00097 0.00000 -0.02944 -0.02944 0.45892 D68 0.00182 0.00013 0.00000 0.00464 0.00465 0.00646 D69 -3.13785 0.00013 0.00000 0.01105 0.01105 -3.12680 D70 -0.00311 -0.00005 0.00000 -0.00088 -0.00088 -0.00399 D71 -1.85169 -0.00018 0.00000 -0.00591 -0.00590 -1.85758 D72 1.81544 -0.00067 0.00000 -0.01666 -0.01668 1.79876 D73 1.84192 0.00024 0.00000 0.00570 0.00569 1.84761 D74 -0.00665 0.00011 0.00000 0.00067 0.00067 -0.00598 D75 -2.62271 -0.00038 0.00000 -0.01009 -0.01012 -2.63283 D76 -1.81805 0.00080 0.00000 0.02329 0.02331 -1.79474 D77 2.61656 0.00067 0.00000 0.01826 0.01829 2.63485 D78 0.00050 0.00017 0.00000 0.00750 0.00751 0.00801 D79 -1.94027 -0.00052 0.00000 -0.00157 -0.00158 -1.94185 D80 1.19890 -0.00041 0.00000 0.01684 0.01684 1.21574 D81 0.00803 -0.00003 0.00000 0.00215 0.00215 0.01018 D82 -3.13598 0.00008 0.00000 0.02057 0.02057 -3.11542 D83 2.65465 0.00074 0.00000 0.01386 0.01386 2.66851 D84 -0.48936 0.00086 0.00000 0.03227 0.03227 -0.45709 D85 -0.00599 -0.00006 0.00000 -0.00421 -0.00422 -0.01021 D86 3.13751 -0.00015 0.00000 -0.01874 -0.01875 3.11875 Item Value Threshold Converged? Maximum Force 0.006121 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.069891 0.001800 NO RMS Displacement 0.015017 0.001200 NO Predicted change in Energy=-3.737059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310642 -0.691757 -0.667578 2 6 0 -2.311788 0.704928 -0.666170 3 6 0 -1.380436 1.364647 0.139076 4 6 0 -0.970786 0.767076 1.443227 5 6 0 -0.972059 -0.755969 1.441902 6 6 0 -1.373164 -1.350594 0.133040 7 1 0 -1.215292 2.448843 0.028002 8 1 0 0.042137 1.148996 1.747948 9 1 0 0.037506 -1.139434 1.755318 10 1 0 -1.214255 -2.436444 0.025821 11 1 0 -2.914178 -1.252202 -1.396688 12 1 0 -2.915294 1.265345 -1.395357 13 1 0 -1.701714 -1.125934 2.215599 14 1 0 -1.693575 1.136358 2.223679 15 6 0 1.425765 1.132144 -0.234653 16 6 0 0.293548 0.703605 -1.099744 17 6 0 0.284076 -0.708743 -1.098410 18 6 0 1.416899 -1.149235 -0.238305 19 1 0 -0.060283 1.344058 -1.910680 20 1 0 -0.072916 -1.343173 -1.913558 21 8 0 2.076775 -0.012148 0.271335 22 8 0 1.879164 -2.230470 0.089692 23 8 0 1.891742 2.208514 0.104321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396685 0.000000 3 C 2.396826 1.396807 0.000000 4 C 2.894633 2.500341 1.491882 0.000000 5 C 2.499166 2.893624 2.522129 1.523046 0.000000 6 C 1.397827 2.396856 2.715258 2.522504 1.492509 7 H 3.398086 2.173803 1.102312 2.211557 3.511281 8 H 3.841706 3.400901 2.158399 1.124603 2.179713 9 H 3.403622 3.845056 3.300488 2.179182 1.124499 10 H 2.174121 3.398771 3.806407 3.511532 2.210869 11 H 1.099981 2.174141 3.399830 3.989909 3.475006 12 H 2.173824 1.100000 2.172588 3.476628 3.988973 13 H 2.978592 3.468262 3.258552 2.171244 1.126001 14 H 3.475937 2.986561 2.120316 1.126009 2.170866 15 C 4.180284 3.786558 2.840509 2.948222 3.482150 16 C 2.985902 2.641167 2.184919 2.840646 3.192504 17 C 2.630299 2.987274 2.932733 3.195722 2.834306 18 C 3.779964 4.186179 3.779828 3.492970 2.947011 19 H 3.279323 2.650767 2.438181 3.522870 4.059710 20 H 2.642770 3.280738 3.640770 4.065382 3.523120 21 O 4.537935 4.544513 3.723622 3.356807 3.349461 22 O 4.527203 5.172230 4.853070 4.351960 3.483116 23 O 5.164052 4.530353 3.379418 3.473397 4.333433 6 7 8 9 10 6 C 0.000000 7 H 3.804166 0.000000 8 H 3.295293 2.495785 0.000000 9 H 2.160177 4.174788 2.288446 0.000000 10 H 1.102641 4.885288 4.171285 2.498060 0.000000 11 H 2.173586 4.314359 4.939058 4.319757 2.513106 12 H 3.399602 2.513290 4.317442 4.942544 4.314686 13 H 2.120253 4.219149 2.904310 1.799146 2.598111 14 H 3.264715 2.602377 1.799771 2.897452 4.221995 15 C 3.759413 2.962746 2.417730 3.323750 4.446613 16 C 2.918462 2.567930 2.893255 3.407893 3.660638 17 C 2.162149 3.672500 3.407562 2.896560 2.548302 18 C 2.821860 4.466040 3.334222 2.424326 2.941027 19 H 3.627891 2.512585 3.665255 4.429090 4.401577 20 H 2.424719 4.410676 4.430662 3.676188 2.501816 21 O 3.703059 4.117450 2.769186 2.762535 4.094920 22 O 3.369524 5.610297 4.188707 2.712264 3.100926 23 O 4.829875 3.117249 2.691677 4.168062 5.588293 11 12 13 14 15 11 H 0.000000 12 H 2.517548 0.000000 13 H 3.812432 4.497777 0.000000 14 H 4.505791 3.821865 2.262321 0.000000 15 C 5.086309 4.495527 4.569877 3.971611 0.000000 16 C 3.768669 3.271025 4.280161 3.896289 1.487932 17 C 3.257783 3.771097 3.885881 4.283897 2.332036 18 C 4.484494 5.092824 3.968366 4.578247 2.281399 19 H 3.892232 2.902213 5.081469 4.450135 2.249958 20 H 2.889326 3.892558 4.444110 5.088353 3.345439 21 O 5.406446 5.415773 4.392910 4.398437 1.410405 22 O 5.112970 6.116609 4.308383 5.352932 3.408510 23 O 6.109539 5.123104 5.337505 4.300662 1.220906 16 17 18 19 20 16 C 0.000000 17 C 1.412381 0.000000 18 C 2.331740 1.488993 0.000000 19 H 1.092242 2.234358 3.345955 0.000000 20 H 2.232911 1.092891 2.250252 2.687262 0.000000 21 O 2.360521 2.361189 1.410013 3.341781 3.341640 22 O 3.540866 2.504305 1.220794 4.532128 2.934437 23 O 2.503747 3.541404 3.408423 2.935629 4.532791 21 22 23 21 O 0.000000 22 O 2.234501 0.000000 23 O 2.234607 4.439026 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 2.299901 0.717304 -0.664758 2 6 0 2.315290 -0.679284 -0.670553 3 6 0 1.390954 -1.352610 0.131510 4 6 0 0.975620 -0.765977 1.438825 5 6 0 0.961361 0.756988 1.445353 6 6 0 1.355991 1.362411 0.139476 7 1 0 1.236842 -2.437847 0.014887 8 1 0 -0.033265 -1.159773 1.741821 9 1 0 -0.051968 1.128516 1.760991 10 1 0 1.185985 2.447122 0.037897 11 1 0 2.897473 1.287627 -1.391117 12 1 0 2.924262 -1.229751 -1.402768 13 1 0 1.687435 1.130383 2.220769 14 1 0 1.702370 -1.131885 2.217184 15 6 0 -1.417584 -1.146817 -0.240327 16 6 0 -0.290053 -0.702300 -1.103474 17 6 0 -0.294985 0.710046 -1.094860 18 6 0 -1.431984 1.134523 -0.232217 19 1 0 0.070049 -1.334922 -1.917789 20 1 0 0.055276 1.352277 -1.906813 21 8 0 -2.080078 -0.011847 0.271715 22 8 0 -1.905153 2.209282 0.101465 23 8 0 -1.872459 -2.229616 0.093207 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178104 0.8788007 0.6742690 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 470.2594910269 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000574 -0.000298 -0.000308 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) = -0.503263849568E-01 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.002125386 -0.000966405 0.001986102 2 6 0.002071945 0.001120231 0.002143341 3 6 0.000203466 -0.003152552 -0.001256417 4 6 -0.000703188 0.000207156 -0.001815348 5 6 -0.000562745 -0.000127311 -0.001738834 6 6 -0.000826294 0.002522463 -0.000372643 7 1 -0.000237068 -0.000349567 0.000543118 8 1 -0.000382442 0.000089469 -0.000480607 9 1 -0.000301458 -0.000111015 -0.000704020 10 1 -0.000190508 0.000374626 0.000485493 11 1 0.000075747 0.000557369 0.000221345 12 1 0.000060074 -0.000541629 0.000203354 13 1 -0.000170318 0.000056538 -0.000137038 14 1 -0.000130595 0.000011495 -0.000131528 15 6 0.000365281 -0.000226332 -0.000852181 16 6 -0.000344393 -0.002047048 0.001219048 17 6 0.000335105 0.002342810 0.000370279 18 6 0.000731471 0.000380343 -0.000828009 19 1 -0.000207595 0.000258950 0.000422550 20 1 0.000065758 -0.000242940 0.000326498 21 8 -0.000933150 -0.000073447 0.000250968 22 8 -0.000611529 0.000679509 0.000154214 23 8 -0.000432950 -0.000762717 -0.000009687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152552 RMS 0.000970320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003536236 RMS 0.000621117 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07681 0.00474 0.00854 0.00884 0.01045 Eigenvalues --- 0.01253 0.01750 0.01915 0.02159 0.02292 Eigenvalues --- 0.02560 0.03149 0.03507 0.03715 0.03744 Eigenvalues --- 0.03991 0.04854 0.05123 0.05222 0.05373 Eigenvalues --- 0.06447 0.07049 0.07386 0.07561 0.08307 Eigenvalues --- 0.08717 0.08735 0.09047 0.09785 0.10484 Eigenvalues --- 0.11856 0.12943 0.13082 0.14868 0.15760 Eigenvalues --- 0.15791 0.20123 0.22306 0.24998 0.25000 Eigenvalues --- 0.27349 0.30364 0.30989 0.30996 0.31151 Eigenvalues --- 0.31167 0.31815 0.32020 0.33298 0.33455 Eigenvalues --- 0.33570 0.33765 0.33805 0.34418 0.34465 Eigenvalues --- 0.34528 0.39170 0.41187 0.42995 0.44447 Eigenvalues --- 0.48014 0.94959 0.94989 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D77 R4 1 -0.56938 -0.56733 0.16290 -0.14616 0.14416 R2 D75 D64 D67 D84 1 0.14212 0.13282 0.12845 0.11777 -0.11719 RFO step: Lambda0=4.829118458D-06 Lambda=-3.37067134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01206637 RMS(Int)= 0.00014964 Iteration 2 RMS(Cart)= 0.00015621 RMS(Int)= 0.00006389 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63935 -0.00107 0.00000 -0.00737 -0.00732 2.63203 R2 2.64151 -0.00345 0.00000 -0.00814 -0.00812 2.63340 R3 2.07866 -0.00047 0.00000 -0.00239 -0.00239 2.07627 R4 2.63958 -0.00354 0.00000 -0.00773 -0.00770 2.63188 R5 2.07870 -0.00044 0.00000 -0.00218 -0.00218 2.07652 R6 2.81925 -0.00301 0.00000 -0.01388 -0.01388 2.80537 R7 2.08307 -0.00043 0.00000 -0.00149 -0.00149 2.08158 R8 4.12890 -0.00122 0.00000 -0.03511 -0.03511 4.09379 R9 2.87814 -0.00109 0.00000 -0.00660 -0.00662 2.87152 R10 2.12519 -0.00044 0.00000 -0.00249 -0.00249 2.12270 R11 2.12785 0.00000 0.00000 0.00011 0.00011 2.12796 R12 2.82043 -0.00305 0.00000 -0.01430 -0.01432 2.80611 R13 2.12499 -0.00043 0.00000 -0.00238 -0.00238 2.12262 R14 2.12783 0.00000 0.00000 0.00013 0.00013 2.12796 R15 2.08369 -0.00044 0.00000 -0.00163 -0.00163 2.08206 R16 4.08587 -0.00036 0.00000 -0.01696 -0.01698 4.06889 R17 2.81178 -0.00081 0.00000 -0.00380 -0.00381 2.80798 R18 2.66528 -0.00081 0.00000 -0.00264 -0.00266 2.66262 R19 2.30718 -0.00084 0.00000 -0.00152 -0.00152 2.30566 R20 2.66901 -0.00241 0.00000 -0.00423 -0.00426 2.66476 R21 2.06404 -0.00009 0.00000 0.00034 0.00034 2.06438 R22 2.81379 -0.00069 0.00000 -0.00364 -0.00363 2.81016 R23 2.06527 -0.00012 0.00000 -0.00014 -0.00014 2.06513 R24 2.66454 -0.00095 0.00000 -0.00289 -0.00289 2.66164 R25 2.30697 -0.00079 0.00000 -0.00142 -0.00142 2.30554 A1 2.06156 0.00012 0.00000 -0.00188 -0.00191 2.05965 A2 2.10566 -0.00044 0.00000 -0.00580 -0.00585 2.09981 A3 2.10306 0.00034 0.00000 0.00487 0.00480 2.10786 A4 2.06274 0.00015 0.00000 -0.00101 -0.00103 2.06171 A5 2.10511 -0.00045 0.00000 -0.00583 -0.00588 2.09924 A6 2.10290 0.00031 0.00000 0.00420 0.00414 2.10704 A7 2.09192 -0.00013 0.00000 -0.00085 -0.00087 2.09105 A8 2.10174 0.00021 0.00000 0.00450 0.00451 2.10625 A9 1.61190 0.00021 0.00000 0.00335 0.00334 1.61524 A10 2.02741 -0.00019 0.00000 -0.00650 -0.00651 2.02090 A11 1.73562 0.00008 0.00000 0.00425 0.00428 1.73990 A12 1.69679 0.00001 0.00000 0.00034 0.00034 1.69713 A13 1.98183 -0.00008 0.00000 -0.00097 -0.00097 1.98086 A14 1.92640 -0.00034 0.00000 -0.00264 -0.00264 1.92376 A15 1.87368 0.00004 0.00000 -0.00044 -0.00044 1.87324 A16 1.91834 0.00033 0.00000 0.00656 0.00654 1.92489 A17 1.90501 -0.00003 0.00000 -0.00147 -0.00145 1.90356 A18 1.85353 0.00008 0.00000 -0.00127 -0.00128 1.85225 A19 1.98165 -0.00002 0.00000 -0.00053 -0.00057 1.98108 A20 1.91773 0.00033 0.00000 0.00725 0.00725 1.92498 A21 1.90552 -0.00005 0.00000 -0.00237 -0.00236 1.90316 A22 1.92820 -0.00041 0.00000 -0.00167 -0.00167 1.92653 A23 1.87289 -0.00001 0.00000 -0.00421 -0.00421 1.86868 A24 1.85273 0.00016 0.00000 0.00133 0.00132 1.85405 A25 2.08833 -0.00014 0.00000 -0.00352 -0.00356 2.08477 A26 2.10031 0.00023 0.00000 0.00473 0.00470 2.10501 A27 1.61874 0.00011 0.00000 0.00168 0.00168 1.62041 A28 2.02515 -0.00016 0.00000 -0.00659 -0.00663 2.01852 A29 1.74692 -0.00003 0.00000 0.00619 0.00621 1.75312 A30 1.69763 0.00012 0.00000 0.00623 0.00624 1.70386 A31 1.90302 0.00016 0.00000 0.00052 0.00015 1.90316 A32 2.35429 -0.00002 0.00000 0.00032 0.00041 2.35470 A33 2.02584 -0.00014 0.00000 -0.00066 -0.00057 2.02527 A34 1.73778 -0.00003 0.00000 0.00051 0.00057 1.73835 A35 1.87221 0.00002 0.00000 0.00131 0.00131 1.87352 A36 1.56616 -0.00014 0.00000 -0.01602 -0.01601 1.55015 A37 1.86770 0.00009 0.00000 0.00011 -0.00003 1.86767 A38 2.10515 -0.00012 0.00000 0.00189 0.00189 2.10704 A39 2.19553 0.00010 0.00000 0.00591 0.00590 2.20142 A40 1.87814 -0.00024 0.00000 -0.00173 -0.00174 1.87640 A41 1.73789 -0.00002 0.00000 0.00009 0.00016 1.73805 A42 1.57290 0.00001 0.00000 -0.00962 -0.00962 1.56328 A43 1.86635 0.00014 0.00000 -0.00024 -0.00036 1.86599 A44 2.19196 0.00013 0.00000 0.00601 0.00602 2.19797 A45 2.10322 -0.00016 0.00000 0.00047 0.00049 2.10371 A46 1.90314 0.00011 0.00000 0.00065 0.00035 1.90350 A47 2.35363 -0.00009 0.00000 -0.00042 -0.00030 2.35333 A48 2.02631 -0.00002 0.00000 -0.00008 0.00004 2.02635 A49 1.88451 -0.00051 0.00000 -0.00147 -0.00192 1.88259 D1 -0.00470 0.00003 0.00000 0.00226 0.00226 -0.00244 D2 2.96892 0.00013 0.00000 -0.01497 -0.01488 2.95405 D3 -2.97521 -0.00008 0.00000 0.02022 0.02012 -2.95509 D4 -0.00158 0.00002 0.00000 0.00299 0.00298 0.00140 D5 0.60081 0.00006 0.00000 0.00966 0.00966 0.61047 D6 -2.94771 -0.00018 0.00000 -0.00692 -0.00696 -2.95467 D7 -1.20120 0.00006 0.00000 0.00210 0.00209 -1.19910 D8 -2.71160 0.00009 0.00000 -0.00936 -0.00938 -2.72097 D9 0.02307 -0.00015 0.00000 -0.02594 -0.02600 -0.00293 D10 1.76958 0.00009 0.00000 -0.01692 -0.01694 1.75264 D11 -0.59033 -0.00014 0.00000 -0.00643 -0.00643 -0.59676 D12 2.93670 0.00022 0.00000 0.00344 0.00348 2.94018 D13 1.19508 0.00006 0.00000 0.00038 0.00040 1.19547 D14 2.71901 -0.00017 0.00000 0.01178 0.01179 2.73080 D15 -0.03715 0.00019 0.00000 0.02166 0.02170 -0.01545 D16 -1.77877 0.00003 0.00000 0.01859 0.01862 -1.76015 D17 0.56308 0.00008 0.00000 -0.00197 -0.00195 0.56113 D18 2.72610 0.00019 0.00000 0.00391 0.00391 2.73001 D19 -1.54418 0.00013 0.00000 0.00077 0.00077 -1.54341 D20 -2.94807 -0.00018 0.00000 -0.00914 -0.00910 -2.95717 D21 -0.78505 -0.00007 0.00000 -0.00326 -0.00324 -0.78829 D22 1.22785 -0.00013 0.00000 -0.00639 -0.00637 1.22149 D23 -1.15173 -0.00018 0.00000 -0.00828 -0.00826 -1.15999 D24 1.01129 -0.00007 0.00000 -0.00240 -0.00240 1.00889 D25 3.02420 -0.00013 0.00000 -0.00553 -0.00553 3.01867 D26 -2.97577 0.00007 0.00000 -0.00444 -0.00435 -2.98012 D27 -1.03339 0.00016 0.00000 -0.00372 -0.00375 -1.03714 D28 1.19480 0.00022 0.00000 -0.00331 -0.00329 1.19151 D29 -0.86750 0.00000 0.00000 -0.00395 -0.00386 -0.87137 D30 1.07487 0.00009 0.00000 -0.00323 -0.00326 1.07161 D31 -2.98012 0.00014 0.00000 -0.00282 -0.00280 -2.98292 D32 1.19441 -0.00018 0.00000 -0.00964 -0.00955 1.18486 D33 3.13679 -0.00008 0.00000 -0.00891 -0.00896 3.12783 D34 -0.91821 -0.00003 0.00000 -0.00850 -0.00849 -0.92670 D35 0.00746 -0.00004 0.00000 0.01300 0.01300 0.02046 D36 2.17661 -0.00033 0.00000 0.01603 0.01601 2.19262 D37 -2.08132 0.00002 0.00000 0.02035 0.02034 -2.06097 D38 -2.15993 0.00022 0.00000 0.01211 0.01212 -2.14781 D39 0.00922 -0.00008 0.00000 0.01514 0.01514 0.02436 D40 2.03448 0.00027 0.00000 0.01946 0.01946 2.05395 D41 2.09699 -0.00005 0.00000 0.01079 0.01080 2.10778 D42 -2.01705 -0.00035 0.00000 0.01381 0.01381 -2.00324 D43 0.00821 0.00000 0.00000 0.01814 0.01814 0.02635 D44 -0.57669 0.00001 0.00000 -0.01779 -0.01779 -0.59448 D45 2.95487 0.00015 0.00000 -0.00444 -0.00451 2.95036 D46 1.15209 0.00008 0.00000 -0.01301 -0.01304 1.13904 D47 -2.74017 -0.00010 0.00000 -0.02567 -0.02564 -2.76581 D48 0.79139 0.00004 0.00000 -0.01232 -0.01236 0.77904 D49 -1.01139 -0.00003 0.00000 -0.02090 -0.02089 -1.03228 D50 1.53056 -0.00007 0.00000 -0.02401 -0.02399 1.50656 D51 -1.22107 0.00007 0.00000 -0.01067 -0.01071 -1.23178 D52 -3.02385 0.00000 0.00000 -0.01924 -0.01924 -3.04310 D53 1.04010 -0.00019 0.00000 -0.00251 -0.00248 1.03762 D54 2.98286 -0.00012 0.00000 -0.00326 -0.00334 2.97952 D55 -1.18835 -0.00028 0.00000 -0.00468 -0.00471 -1.19305 D56 -1.06777 -0.00007 0.00000 -0.00029 -0.00024 -1.06801 D57 0.87498 0.00001 0.00000 -0.00104 -0.00110 0.87388 D58 2.98696 -0.00016 0.00000 -0.00246 -0.00247 2.98450 D59 -3.13022 0.00008 0.00000 0.00343 0.00346 -3.12676 D60 -1.18747 0.00015 0.00000 0.00267 0.00259 -1.18487 D61 0.92451 -0.00001 0.00000 0.00125 0.00123 0.92574 D62 1.94586 -0.00017 0.00000 -0.03302 -0.03305 1.91281 D63 -0.00007 -0.00020 0.00000 -0.03468 -0.03470 -0.03476 D64 -2.67211 -0.00037 0.00000 -0.05125 -0.05123 -2.72333 D65 -1.20630 0.00020 0.00000 -0.00991 -0.00993 -1.21623 D66 3.13096 0.00017 0.00000 -0.01157 -0.01158 3.11938 D67 0.45892 -0.00001 0.00000 -0.02813 -0.02811 0.43081 D68 0.00646 0.00024 0.00000 0.05026 0.05024 0.05670 D69 -3.12680 -0.00005 0.00000 0.03202 0.03201 -3.09479 D70 -0.00399 0.00001 0.00000 0.00394 0.00395 -0.00004 D71 -1.85758 0.00007 0.00000 0.00465 0.00463 -1.85295 D72 1.79876 -0.00010 0.00000 -0.00725 -0.00728 1.79148 D73 1.84761 0.00003 0.00000 0.00509 0.00512 1.85273 D74 -0.00598 0.00008 0.00000 0.00580 0.00580 -0.00018 D75 -2.63283 -0.00009 0.00000 -0.00609 -0.00610 -2.63893 D76 -1.79474 0.00013 0.00000 0.02124 0.02128 -1.77346 D77 2.63485 0.00019 0.00000 0.02195 0.02196 2.65682 D78 0.00801 0.00002 0.00000 0.01005 0.01005 0.01806 D79 -1.94185 0.00029 0.00000 0.02681 0.02685 -1.91500 D80 1.21574 -0.00016 0.00000 0.01500 0.01503 1.23077 D81 0.01018 0.00007 0.00000 0.02489 0.02490 0.03508 D82 -3.11542 -0.00038 0.00000 0.01307 0.01309 -3.10233 D83 2.66851 0.00032 0.00000 0.03804 0.03802 2.70653 D84 -0.45709 -0.00012 0.00000 0.02622 0.02620 -0.43089 D85 -0.01021 -0.00019 0.00000 -0.04663 -0.04661 -0.05682 D86 3.11875 0.00016 0.00000 -0.03730 -0.03728 3.08148 Item Value Threshold Converged? Maximum Force 0.003536 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.051157 0.001800 NO RMS Displacement 0.012080 0.001200 NO Predicted change in Energy=-1.717088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304979 -0.690952 -0.662237 2 6 0 -2.304260 0.701859 -0.659595 3 6 0 -1.369068 1.356441 0.138301 4 6 0 -0.961222 0.762004 1.436055 5 6 0 -0.974959 -0.757477 1.437356 6 6 0 -1.366954 -1.347368 0.132218 7 1 0 -1.201382 2.440098 0.033767 8 1 0 0.052134 1.142602 1.736099 9 1 0 0.023665 -1.155808 1.762549 10 1 0 -1.209525 -2.433323 0.033077 11 1 0 -2.900615 -1.243747 -1.401701 12 1 0 -2.900627 1.257588 -1.396462 13 1 0 -1.720962 -1.117511 2.200171 14 1 0 -1.680130 1.137023 2.217439 15 6 0 1.420529 1.135134 -0.240956 16 6 0 0.285857 0.703653 -1.097868 17 6 0 0.280903 -0.706466 -1.096573 18 6 0 1.414143 -1.142285 -0.237958 19 1 0 -0.086492 1.348380 -1.897285 20 1 0 -0.082510 -1.347269 -1.903763 21 8 0 2.049704 -0.004962 0.297186 22 8 0 1.886672 -2.221025 0.080690 23 8 0 1.891309 2.211824 0.087306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392813 0.000000 3 C 2.389269 1.392731 0.000000 4 C 2.884370 2.489802 1.484540 0.000000 5 C 2.486297 2.879914 2.512273 1.519544 0.000000 6 C 1.393533 2.388481 2.703816 2.512779 1.484930 7 H 3.392023 2.172226 1.101526 2.200019 3.499402 8 H 3.830133 3.389130 2.149070 1.123287 2.180474 9 H 3.393856 3.838872 3.299891 2.180506 1.123240 10 H 2.172404 3.392286 3.794579 3.498588 2.198973 11 H 1.098714 2.166043 3.387952 3.979591 3.464803 12 H 2.165800 1.098846 2.170470 3.468435 3.974822 13 H 2.952356 3.439274 3.239688 2.166485 1.126069 14 H 3.467630 2.975942 2.113698 1.126068 2.166778 15 C 4.170309 3.773200 2.823945 2.936721 3.483830 16 C 2.974413 2.626936 2.166339 2.824779 3.186209 17 C 2.622151 2.976138 2.915974 3.180170 2.828532 18 C 3.770356 4.171950 3.759184 3.474334 2.943224 19 H 3.256671 2.620756 2.405967 3.495732 4.042752 20 H 2.628975 3.268494 3.624265 4.046671 3.508190 21 O 4.511579 4.513539 3.683296 3.309220 3.318864 22 O 4.523606 5.162866 4.837502 4.341196 3.488760 23 O 5.157204 4.521134 3.371104 3.472468 4.342220 6 7 8 9 10 6 C 0.000000 7 H 3.792361 0.000000 8 H 3.284234 2.480470 0.000000 9 H 2.151393 4.173723 2.298738 0.000000 10 H 1.101776 4.873427 4.156838 2.478684 0.000000 11 H 2.171581 4.303333 4.925361 4.309481 2.516638 12 H 3.387449 2.516212 4.306386 4.935110 4.304211 13 H 2.110589 4.197601 2.909870 1.799084 2.586354 14 H 3.258592 2.587590 1.797904 2.892562 4.211921 15 C 3.751284 2.941567 2.404434 3.348682 4.441414 16 C 2.907161 2.551023 2.877268 3.421743 3.654562 17 C 2.153164 3.657281 3.390489 2.905625 2.545490 18 C 2.813110 4.443903 3.312503 2.436317 2.936643 19 H 3.609089 2.482699 3.641846 4.435930 4.391899 20 H 2.407284 4.398868 4.412049 3.672842 2.490186 21 O 3.674618 4.076428 2.716185 2.752557 4.072992 22 O 3.369275 5.591453 4.173714 2.726560 3.103832 23 O 4.825571 3.101566 2.691527 4.199461 5.585293 11 12 13 14 15 11 H 0.000000 12 H 2.501340 0.000000 13 H 3.792229 4.468610 0.000000 14 H 4.500647 3.816337 2.254970 0.000000 15 C 5.067414 4.474659 4.571923 3.956993 0.000000 16 C 3.746771 3.248028 4.268610 3.878682 1.485918 17 C 3.240962 3.750943 3.878781 4.269283 2.328587 18 C 4.470093 5.071367 3.971646 4.560564 2.277430 19 H 3.857981 2.859795 5.053836 4.417614 2.249447 20 H 2.864350 3.870971 4.424883 5.070345 3.344603 21 O 5.378333 5.382217 4.367728 4.347777 1.408999 22 O 5.105945 6.099259 4.327235 5.344554 3.403608 23 O 6.092672 5.106348 5.347632 4.295094 1.220103 16 17 18 19 20 16 C 0.000000 17 C 1.410129 0.000000 18 C 2.328081 1.487075 0.000000 19 H 1.092421 2.235735 3.347937 0.000000 20 H 2.234153 1.092818 2.248754 2.695659 0.000000 21 O 2.357852 2.358671 1.408482 3.348219 3.345489 22 O 3.536291 2.501666 1.220041 4.532815 2.929024 23 O 2.501338 3.537145 3.403459 2.931865 4.530723 21 22 23 21 O 0.000000 22 O 2.232574 0.000000 23 O 2.232326 4.432856 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 2.298027 0.701754 -0.661535 2 6 0 2.303066 -0.691050 -0.661575 3 6 0 1.370821 -1.351027 0.135325 4 6 0 0.960900 -0.760779 1.434337 5 6 0 0.968355 0.758740 1.438560 6 6 0 1.357527 1.352756 0.134448 7 1 0 1.207586 -2.435165 0.028754 8 1 0 -0.050787 -1.146140 1.733936 9 1 0 -0.031812 1.152312 1.764801 10 1 0 1.195581 2.438240 0.037442 11 1 0 2.891156 1.258429 -1.400103 12 1 0 2.901511 -1.242890 -1.399679 13 1 0 1.713086 1.120388 2.201854 14 1 0 1.681580 -1.134325 2.214794 15 6 0 -1.419777 -1.140527 -0.242713 16 6 0 -0.287150 -0.702711 -1.099115 17 6 0 -0.288025 0.707412 -1.095107 18 6 0 -1.422806 1.136889 -0.235333 19 1 0 0.087628 -1.344353 -1.899877 20 1 0 0.072500 1.351263 -1.901165 21 8 0 -2.053504 -0.004080 0.297801 22 8 0 -1.899698 2.213051 0.085525 23 8 0 -1.886006 -2.219784 0.083610 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2232300 0.8850247 0.6783508 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 471.1752888515 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001352 0.000175 0.002404 Ang= 0.32 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) = -0.501652377038E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 -0.001646404 -0.001714157 -0.002924186 2 6 -0.002170847 0.002027002 -0.002530680 3 6 0.002101729 0.002848267 -0.001578334 4 6 0.000312482 0.000600880 0.003908603 5 6 0.000588524 -0.000502392 0.003869063 6 6 0.001187219 -0.003468350 -0.001149734 7 1 -0.000474602 0.000881798 -0.000150887 8 1 0.000720765 -0.000129750 0.000406724 9 1 0.000763612 0.000207160 -0.000051766 10 1 -0.000099877 -0.000727360 -0.000495946 11 1 -0.001000945 -0.000622350 0.000086261 12 1 -0.000948728 0.000604886 0.000077194 13 1 -0.000129563 -0.000181143 0.000746513 14 1 -0.000242002 0.000156223 0.000488487 15 6 -0.000844061 0.000531956 0.001552402 16 6 -0.001688900 0.001959149 -0.000751927 17 6 -0.001355908 -0.001770067 -0.000502966 18 6 -0.000079469 -0.000580137 0.000555888 19 1 0.001149443 -0.000199406 -0.000912466 20 1 0.000733034 0.000064916 -0.000565048 21 8 0.002312905 -0.000042098 -0.000730556 22 8 0.000195552 -0.001254817 0.000599310 23 8 0.000616042 0.001309789 0.000054051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908603 RMS 0.001355595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005068643 RMS 0.000945392 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07543 -0.00065 0.00866 0.00901 0.01101 Eigenvalues --- 0.01377 0.01730 0.02078 0.02162 0.02358 Eigenvalues --- 0.02569 0.03133 0.03485 0.03722 0.03745 Eigenvalues --- 0.04104 0.04844 0.05123 0.05235 0.05391 Eigenvalues --- 0.06503 0.07094 0.07374 0.07540 0.08290 Eigenvalues --- 0.08717 0.08749 0.09009 0.09780 0.10437 Eigenvalues --- 0.11848 0.12953 0.13046 0.14812 0.15717 Eigenvalues --- 0.15743 0.20110 0.22306 0.25000 0.25001 Eigenvalues --- 0.27378 0.30345 0.30991 0.30999 0.31152 Eigenvalues --- 0.31173 0.31806 0.32029 0.33363 0.33456 Eigenvalues --- 0.33626 0.33766 0.33838 0.34418 0.34467 Eigenvalues --- 0.34789 0.39131 0.41168 0.42981 0.45815 Eigenvalues --- 0.48628 0.94962 0.95040 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 0.58299 0.57289 -0.15172 0.14090 -0.13045 R4 R2 R1 D64 D67 1 -0.12736 -0.12515 0.12284 -0.11918 -0.11670 RFO step: Lambda0=8.646252135D-06 Lambda=-7.73314722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05383645 RMS(Int)= 0.00253229 Iteration 2 RMS(Cart)= 0.00310999 RMS(Int)= 0.00058307 Iteration 3 RMS(Cart)= 0.00001218 RMS(Int)= 0.00058295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63203 0.00393 0.00000 -0.01159 -0.01101 2.62102 R2 2.63340 0.00416 0.00000 -0.01232 -0.01194 2.62146 R3 2.07627 0.00080 0.00000 -0.00205 -0.00205 2.07422 R4 2.63188 0.00410 0.00000 -0.01017 -0.01000 2.62188 R5 2.07652 0.00077 0.00000 -0.00207 -0.00207 2.07445 R6 2.80537 0.00505 0.00000 -0.01478 -0.01468 2.79070 R7 2.08158 0.00081 0.00000 -0.00401 -0.00401 2.07757 R8 4.09379 0.00100 0.00000 0.04775 0.04775 4.14153 R9 2.87152 0.00226 0.00000 -0.00767 -0.00799 2.86353 R10 2.12270 0.00071 0.00000 -0.00149 -0.00149 2.12121 R11 2.12796 0.00055 0.00000 -0.00543 -0.00543 2.12253 R12 2.80611 0.00507 0.00000 -0.01539 -0.01574 2.79038 R13 2.12262 0.00059 0.00000 -0.00037 -0.00037 2.12224 R14 2.12796 0.00065 0.00000 -0.00631 -0.00631 2.12165 R15 2.08206 0.00075 0.00000 -0.00388 -0.00388 2.07818 R16 4.06889 0.00068 0.00000 0.08568 0.08552 4.15441 R17 2.80798 0.00153 0.00000 -0.00376 -0.00391 2.80407 R18 2.66262 0.00157 0.00000 -0.00531 -0.00548 2.65714 R19 2.30566 0.00141 0.00000 -0.00119 -0.00119 2.30447 R20 2.66476 0.00292 0.00000 -0.00967 -0.00984 2.65491 R21 2.06438 0.00016 0.00000 -0.00119 -0.00119 2.06319 R22 2.81016 0.00154 0.00000 -0.00844 -0.00824 2.80192 R23 2.06513 0.00014 0.00000 -0.00200 -0.00200 2.06312 R24 2.66164 0.00155 0.00000 -0.00303 -0.00300 2.65864 R25 2.30554 0.00134 0.00000 -0.00110 -0.00110 2.30445 A1 2.05965 -0.00031 0.00000 0.00663 0.00637 2.06602 A2 2.09981 0.00029 0.00000 0.01090 0.01074 2.11056 A3 2.10786 0.00006 0.00000 -0.01080 -0.01107 2.09679 A4 2.06171 -0.00033 0.00000 0.00395 0.00326 2.06497 A5 2.09924 0.00030 0.00000 0.01284 0.01257 2.11181 A6 2.10704 0.00005 0.00000 -0.00788 -0.00821 2.09883 A7 2.09105 0.00023 0.00000 -0.00990 -0.01019 2.08086 A8 2.10625 -0.00036 0.00000 -0.00473 -0.00446 2.10179 A9 1.61524 0.00018 0.00000 -0.00135 -0.00139 1.61385 A10 2.02090 0.00002 0.00000 0.01421 0.01426 2.03516 A11 1.73990 -0.00031 0.00000 0.00968 0.00964 1.74954 A12 1.69713 0.00039 0.00000 -0.00780 -0.00782 1.68931 A13 1.98086 -0.00003 0.00000 0.00413 0.00297 1.98383 A14 1.92376 0.00019 0.00000 0.00700 0.00727 1.93102 A15 1.87324 0.00018 0.00000 -0.01158 -0.01114 1.86210 A16 1.92489 -0.00037 0.00000 -0.00231 -0.00202 1.92287 A17 1.90356 0.00008 0.00000 -0.00169 -0.00134 1.90222 A18 1.85225 -0.00003 0.00000 0.00411 0.00396 1.85621 A19 1.98108 0.00004 0.00000 0.00552 0.00390 1.98498 A20 1.92498 -0.00037 0.00000 -0.00900 -0.00871 1.91627 A21 1.90316 0.00003 0.00000 0.00570 0.00630 1.90946 A22 1.92653 0.00010 0.00000 -0.00370 -0.00309 1.92344 A23 1.86868 0.00018 0.00000 0.00610 0.00641 1.87509 A24 1.85405 0.00003 0.00000 -0.00463 -0.00484 1.84921 A25 2.08477 0.00020 0.00000 0.01177 0.01085 2.09562 A26 2.10501 -0.00030 0.00000 -0.00374 -0.00397 2.10103 A27 1.62041 0.00016 0.00000 -0.01178 -0.01163 1.60879 A28 2.01852 0.00010 0.00000 0.01172 0.01152 2.03004 A29 1.75312 -0.00038 0.00000 -0.02514 -0.02511 1.72802 A30 1.70386 0.00020 0.00000 -0.01203 -0.01189 1.69197 A31 1.90316 -0.00011 0.00000 0.00210 -0.00092 1.90225 A32 2.35470 -0.00012 0.00000 -0.00072 0.00034 2.35504 A33 2.02527 0.00024 0.00000 -0.00183 -0.00076 2.02451 A34 1.73835 -0.00018 0.00000 0.01189 0.01243 1.75078 A35 1.87352 0.00028 0.00000 0.00283 0.00265 1.87617 A36 1.55015 0.00035 0.00000 0.03924 0.03959 1.58974 A37 1.86767 -0.00010 0.00000 0.00092 -0.00041 1.86726 A38 2.10704 -0.00004 0.00000 -0.00720 -0.00766 2.09938 A39 2.20142 -0.00010 0.00000 -0.02147 -0.02163 2.17979 A40 1.87640 0.00047 0.00000 -0.00996 -0.01043 1.86597 A41 1.73805 -0.00017 0.00000 0.00283 0.00364 1.74169 A42 1.56328 0.00005 0.00000 0.03305 0.03295 1.59623 A43 1.86599 -0.00010 0.00000 0.00240 0.00137 1.86736 A44 2.19797 -0.00004 0.00000 -0.01830 -0.01784 2.18014 A45 2.10371 -0.00003 0.00000 0.00163 0.00171 2.10542 A46 1.90350 -0.00011 0.00000 0.00220 -0.00011 1.90339 A47 2.35333 -0.00008 0.00000 0.00124 0.00223 2.35557 A48 2.02635 0.00019 0.00000 -0.00335 -0.00235 2.02400 A49 1.88259 0.00046 0.00000 0.00155 -0.00227 1.88032 D1 -0.00244 0.00007 0.00000 -0.02194 -0.02207 -0.02451 D2 2.95405 0.00021 0.00000 0.03089 0.03137 2.98541 D3 -2.95509 -0.00014 0.00000 -0.06042 -0.06107 -3.01616 D4 0.00140 -0.00001 0.00000 -0.00759 -0.00763 -0.00624 D5 0.61047 0.00009 0.00000 -0.02802 -0.02831 0.58217 D6 -2.95467 0.00012 0.00000 0.02791 0.02753 -2.92714 D7 -1.19910 0.00040 0.00000 0.00600 0.00599 -1.19311 D8 -2.72097 0.00033 0.00000 0.01311 0.01283 -2.70815 D9 -0.00293 0.00037 0.00000 0.06904 0.06866 0.06573 D10 1.75264 0.00065 0.00000 0.04713 0.04712 1.79976 D11 -0.59676 -0.00028 0.00000 0.01055 0.01071 -0.58604 D12 2.94018 0.00002 0.00000 0.00863 0.00867 2.94885 D13 1.19547 -0.00049 0.00000 0.01931 0.01931 1.21478 D14 2.73080 -0.00044 0.00000 -0.04482 -0.04460 2.68620 D15 -0.01545 -0.00014 0.00000 -0.04675 -0.04664 -0.06209 D16 -1.76015 -0.00065 0.00000 -0.03607 -0.03600 -1.79615 D17 0.56113 0.00037 0.00000 0.05494 0.05493 0.61606 D18 2.73001 0.00001 0.00000 0.06040 0.06020 2.79021 D19 -1.54341 0.00017 0.00000 0.06248 0.06243 -1.48097 D20 -2.95717 0.00000 0.00000 0.05294 0.05305 -2.90412 D21 -0.78829 -0.00037 0.00000 0.05840 0.05832 -0.72997 D22 1.22149 -0.00020 0.00000 0.06048 0.06055 1.28203 D23 -1.15999 0.00029 0.00000 0.05324 0.05348 -1.10650 D24 1.00889 -0.00007 0.00000 0.05870 0.05875 1.06764 D25 3.01867 0.00009 0.00000 0.06078 0.06098 3.07965 D26 -2.98012 -0.00014 0.00000 0.02563 0.02666 -2.95346 D27 -1.03714 -0.00024 0.00000 0.03227 0.03209 -1.00505 D28 1.19151 -0.00015 0.00000 0.02478 0.02509 1.21661 D29 -0.87137 0.00009 0.00000 0.01666 0.01737 -0.85400 D30 1.07161 -0.00001 0.00000 0.02330 0.02280 1.09440 D31 -2.98292 0.00007 0.00000 0.01581 0.01580 -2.96712 D32 1.18486 0.00014 0.00000 0.03168 0.03241 1.21726 D33 3.12783 0.00004 0.00000 0.03832 0.03784 -3.11752 D34 -0.92670 0.00013 0.00000 0.03083 0.03084 -0.89586 D35 0.02046 -0.00007 0.00000 -0.09984 -0.10000 -0.07954 D36 2.19262 -0.00019 0.00000 -0.10764 -0.10796 2.08467 D37 -2.06097 -0.00035 0.00000 -0.11502 -0.11510 -2.17607 D38 -2.14781 -0.00002 0.00000 -0.11034 -0.11026 -2.25807 D39 0.02436 -0.00014 0.00000 -0.11815 -0.11821 -0.09386 D40 2.05395 -0.00029 0.00000 -0.12553 -0.12536 1.92859 D41 2.10778 0.00019 0.00000 -0.11302 -0.11311 1.99467 D42 -2.00324 0.00007 0.00000 -0.12082 -0.12107 -2.12431 D43 0.02635 -0.00009 0.00000 -0.12820 -0.12821 -0.10186 D44 -0.59448 -0.00020 0.00000 0.09280 0.09271 -0.50177 D45 2.95036 -0.00014 0.00000 0.04322 0.04273 2.99309 D46 1.13904 -0.00019 0.00000 0.06703 0.06663 1.20567 D47 -2.76581 0.00017 0.00000 0.10347 0.10372 -2.66209 D48 0.77904 0.00024 0.00000 0.05389 0.05374 0.83277 D49 -1.03228 0.00018 0.00000 0.07770 0.07764 -0.95465 D50 1.50656 -0.00002 0.00000 0.10747 0.10750 1.61406 D51 -1.23178 0.00005 0.00000 0.05788 0.05752 -1.17426 D52 -3.04310 -0.00001 0.00000 0.08169 0.08142 -2.96168 D53 1.03762 0.00014 0.00000 0.02780 0.02803 1.06565 D54 2.97952 0.00010 0.00000 0.02853 0.02781 3.00732 D55 -1.19305 0.00006 0.00000 0.03681 0.03672 -1.15633 D56 -1.06801 -0.00004 0.00000 0.02274 0.02336 -1.04465 D57 0.87388 -0.00008 0.00000 0.02347 0.02314 0.89702 D58 2.98450 -0.00012 0.00000 0.03175 0.03206 3.01656 D59 -3.12676 -0.00011 0.00000 0.02010 0.02041 -3.10635 D60 -1.18487 -0.00015 0.00000 0.02084 0.02019 -1.16468 D61 0.92574 -0.00019 0.00000 0.02911 0.02911 0.95485 D62 1.91281 0.00056 0.00000 0.11197 0.11166 2.02448 D63 -0.03476 0.00036 0.00000 0.10390 0.10393 0.06917 D64 -2.72333 0.00085 0.00000 0.16409 0.16434 -2.55900 D65 -1.21623 -0.00018 0.00000 0.16040 0.16015 -1.05607 D66 3.11938 -0.00038 0.00000 0.15233 0.15242 -3.01138 D67 0.43081 0.00012 0.00000 0.21252 0.21283 0.64364 D68 0.05670 -0.00052 0.00000 -0.14582 -0.14569 -0.08899 D69 -3.09479 0.00006 0.00000 -0.18399 -0.18386 3.00454 D70 -0.00004 0.00005 0.00000 -0.03661 -0.03628 -0.03632 D71 -1.85295 0.00010 0.00000 -0.03673 -0.03669 -1.88964 D72 1.79148 0.00047 0.00000 -0.00975 -0.00986 1.78162 D73 1.85273 -0.00008 0.00000 -0.02170 -0.02136 1.83138 D74 -0.00018 -0.00003 0.00000 -0.02182 -0.02177 -0.02194 D75 -2.63893 0.00034 0.00000 0.00516 0.00506 -2.63387 D76 -1.77346 -0.00060 0.00000 -0.08079 -0.08021 -1.85367 D77 2.65682 -0.00055 0.00000 -0.08092 -0.08062 2.57620 D78 0.01806 -0.00017 0.00000 -0.05393 -0.05380 -0.03573 D79 -1.91500 -0.00071 0.00000 -0.05808 -0.05765 -1.97265 D80 1.23077 -0.00032 0.00000 -0.08719 -0.08685 1.14393 D81 0.03508 -0.00030 0.00000 -0.06708 -0.06714 -0.03206 D82 -3.10233 0.00009 0.00000 -0.09618 -0.09634 3.08451 D83 2.70653 -0.00065 0.00000 -0.09924 -0.09936 2.60717 D84 -0.43089 -0.00027 0.00000 -0.12834 -0.12856 -0.55945 D85 -0.05682 0.00050 0.00000 0.13215 0.13213 0.07532 D86 3.08148 0.00019 0.00000 0.15514 0.15512 -3.04659 Item Value Threshold Converged? Maximum Force 0.005069 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.271053 0.001800 NO RMS Displacement 0.054088 0.001200 NO Predicted change in Energy=-5.557063D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311103 -0.688659 -0.642774 2 6 0 -2.299451 0.698023 -0.669341 3 6 0 -1.381993 1.363857 0.130614 4 6 0 -1.007100 0.782266 1.435247 5 6 0 -0.951860 -0.732041 1.432800 6 6 0 -1.385750 -1.340457 0.159252 7 1 0 -1.215663 2.443529 0.006782 8 1 0 -0.029708 1.204692 1.790574 9 1 0 0.085311 -1.075187 1.693096 10 1 0 -1.227011 -2.423902 0.057572 11 1 0 -2.934941 -1.261029 -1.341349 12 1 0 -2.908971 1.254750 -1.392938 13 1 0 -1.620885 -1.131006 2.241353 14 1 0 -1.783976 1.118449 2.173498 15 6 0 1.442231 1.103405 -0.223207 16 6 0 0.310201 0.698947 -1.093113 17 6 0 0.290174 -0.705673 -1.114080 18 6 0 1.427614 -1.167691 -0.282692 19 1 0 -0.007166 1.340465 -1.917578 20 1 0 -0.074490 -1.313049 -1.944771 21 8 0 2.136564 -0.047741 0.188957 22 8 0 1.844825 -2.254923 0.079173 23 8 0 1.844377 2.161389 0.230742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386985 0.000000 3 C 2.382057 1.387442 0.000000 4 C 2.860457 2.471145 1.476773 0.000000 5 C 2.481418 2.877513 2.504694 1.515317 0.000000 6 C 1.387215 2.382607 2.704468 2.505492 1.476603 7 H 3.381200 2.162991 1.099405 2.200865 3.491041 8 H 3.835457 3.385208 2.146968 1.122496 2.174697 9 H 3.368753 3.796376 3.247039 2.170248 1.123044 10 H 2.162594 3.380081 3.791632 3.496550 2.197579 11 H 1.097628 2.166408 3.386495 3.949824 3.450846 12 H 2.167263 1.097749 2.159811 3.440783 3.970192 13 H 2.998376 3.503988 3.276679 2.164982 1.122730 14 H 3.387461 2.919624 2.096471 1.123197 2.159945 15 C 4.180316 3.789928 2.858192 2.975368 3.441351 16 C 2.999916 2.643836 2.191605 2.852162 3.165559 17 C 2.643684 2.978978 2.937407 3.224274 2.833715 18 C 3.786442 4.185857 3.804399 3.561106 2.965570 19 H 3.324243 2.688010 2.466938 3.543005 4.051267 20 H 2.662236 3.259078 3.630787 4.084682 3.537703 21 O 4.569934 4.579418 3.791603 3.482064 3.399085 22 O 4.499571 5.143461 4.848770 4.381430 3.460192 23 O 5.114081 4.485856 3.324988 3.388766 4.199503 6 7 8 9 10 6 C 0.000000 7 H 3.790874 0.000000 8 H 3.313284 2.474494 0.000000 9 H 2.141744 4.113095 2.284859 0.000000 10 H 1.099723 4.867709 4.195656 2.493223 0.000000 11 H 2.158263 4.300828 4.932454 4.285360 2.495251 12 H 3.385941 2.497940 4.292717 4.890597 4.297145 13 H 2.105778 4.234951 2.861911 1.792988 2.568193 14 H 3.203434 2.602590 1.797645 2.921824 4.163605 15 C 3.757154 2.985502 2.496432 3.203078 4.432334 16 C 2.933230 2.565462 2.947366 3.310753 3.665963 17 C 2.198418 3.666244 3.491251 2.838793 2.574283 18 C 2.853100 4.484598 3.471372 2.390413 2.956498 19 H 3.660745 2.525940 3.710705 4.345214 4.422635 20 H 2.479328 4.384371 4.504867 3.649136 2.563529 21 O 3.752158 4.180554 2.970942 2.743304 4.120320 22 O 3.358464 5.607787 4.290887 2.663159 3.076556 23 O 4.764636 3.081170 2.619263 3.963359 5.521622 11 12 13 14 15 11 H 0.000000 12 H 2.516442 0.000000 13 H 3.818297 4.534211 0.000000 14 H 4.397816 3.742147 2.256380 0.000000 15 C 5.099060 4.508230 4.522093 4.019058 0.000000 16 C 3.799220 3.280531 4.265733 3.902859 1.483851 17 C 3.280463 3.762386 3.884840 4.293912 2.322423 18 C 4.490139 5.089876 3.957966 4.644741 2.271922 19 H 3.958746 2.950096 5.099898 4.465786 2.242285 20 H 2.923868 3.864246 4.466331 5.078845 3.332188 21 O 5.434525 5.445760 4.416357 4.546321 1.406099 22 O 5.084473 6.089622 4.236669 5.379037 3.395863 23 O 6.084923 5.104180 5.185601 4.245818 1.219476 16 17 18 19 20 16 C 0.000000 17 C 1.404919 0.000000 18 C 2.321579 1.482712 0.000000 19 H 1.091792 2.218265 3.319983 0.000000 20 H 2.218432 1.091757 2.244983 2.654507 0.000000 21 O 2.353050 2.353706 1.406894 3.310617 3.323034 22 O 3.529118 2.498193 1.219461 4.510399 2.944018 23 O 2.499004 3.527624 3.394124 2.952525 4.526215 21 22 23 21 O 0.000000 22 O 2.229084 0.000000 23 O 2.228760 4.418912 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 2.272412 0.801079 -0.629774 2 6 0 2.319581 -0.582828 -0.709160 3 6 0 1.436670 -1.317124 0.069474 4 6 0 1.046143 -0.801956 1.397235 5 6 0 0.926520 0.707608 1.452839 6 6 0 1.325574 1.381847 0.201234 7 1 0 1.315592 -2.397453 -0.094607 8 1 0 0.090014 -1.278955 1.741160 9 1 0 -0.122539 0.995974 1.731312 10 1 0 1.120210 2.460587 0.141769 11 1 0 2.866631 1.425666 -1.309172 12 1 0 2.947360 -1.085159 -1.456562 13 1 0 1.583381 1.103891 2.272605 14 1 0 1.841557 -1.132343 2.118159 15 6 0 -1.398389 -1.164466 -0.259771 16 6 0 -0.290456 -0.679293 -1.119367 17 6 0 -0.330341 0.724683 -1.086837 18 6 0 -1.480798 1.105798 -0.232650 19 1 0 0.048371 -1.274947 -1.969309 20 1 0 0.002569 1.378142 -1.895600 21 8 0 -2.138280 -0.060513 0.199536 22 8 0 -1.941443 2.159699 0.172547 23 8 0 -1.752108 -2.255122 0.155529 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2285614 0.8786290 0.6760143 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 470.8384612849 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.013565 -0.003113 -0.016416 Ang= -2.47 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) = -0.485373896510E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.003763402 -0.012893230 -0.002735769 2 6 -0.005163036 0.012818940 -0.002508404 3 6 0.000512579 0.006264831 -0.005880346 4 6 0.003548221 0.001552248 0.007475505 5 6 0.005168441 -0.001349662 0.007070763 6 6 0.000120804 -0.006360283 -0.005486473 7 1 0.000673529 0.002150739 0.000265536 8 1 0.001532847 0.000444918 0.000019100 9 1 0.001430122 -0.000873262 0.000994095 10 1 0.000357723 -0.002157435 0.000215317 11 1 -0.000782225 -0.000182602 -0.002450018 12 1 -0.000503216 -0.000048997 -0.002503471 13 1 -0.001810831 -0.000590113 0.002224171 14 1 -0.001509982 0.001104678 0.002761386 15 6 -0.001753435 0.003104939 0.004215842 16 6 0.000134505 0.000424966 -0.005714449 17 6 -0.000057759 0.000439172 -0.005729510 18 6 0.000321088 -0.003718796 0.001938670 19 1 -0.003138343 0.002175355 0.001628973 20 1 -0.002417290 -0.002120527 0.001653469 21 8 0.002173260 -0.000460818 0.004348787 22 8 0.001982695 -0.003286679 -0.000487282 23 8 0.002943707 0.003561615 -0.001315893 ------------------------------------------------------------------- Cartesian Forces: Max 0.012893230 RMS 0.003680515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014736813 RMS 0.002444659 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 1 2 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07797 0.00173 0.00871 0.01001 0.01104 Eigenvalues --- 0.01433 0.01732 0.02037 0.02154 0.02349 Eigenvalues --- 0.02551 0.03180 0.03519 0.03724 0.03753 Eigenvalues --- 0.04038 0.04746 0.05114 0.05248 0.05363 Eigenvalues --- 0.06310 0.06947 0.07382 0.07581 0.08313 Eigenvalues --- 0.08751 0.08766 0.09022 0.09733 0.10535 Eigenvalues --- 0.11900 0.13021 0.13168 0.14968 0.15817 Eigenvalues --- 0.15855 0.20127 0.22239 0.24957 0.24994 Eigenvalues --- 0.27401 0.30335 0.30992 0.31018 0.31152 Eigenvalues --- 0.31175 0.31772 0.31902 0.33353 0.33456 Eigenvalues --- 0.33617 0.33766 0.33831 0.34418 0.34467 Eigenvalues --- 0.34927 0.39159 0.41254 0.42955 0.46452 Eigenvalues --- 0.48823 0.94962 0.95064 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 0.57479 0.56571 -0.14593 0.14079 -0.13592 R1 R4 D64 R2 D8 1 0.13476 -0.12059 -0.11906 -0.11864 -0.11600 RFO step: Lambda0=6.979807110D-05 Lambda=-3.68845051D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02272914 RMS(Int)= 0.00037200 Iteration 2 RMS(Cart)= 0.00044558 RMS(Int)= 0.00013407 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00013406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62102 0.01474 0.00000 0.02462 0.02471 2.64573 R2 2.62146 0.00702 0.00000 0.02470 0.02471 2.64617 R3 2.07422 0.00210 0.00000 0.00544 0.00544 2.07965 R4 2.62188 0.00738 0.00000 0.02466 0.02473 2.64661 R5 2.07445 0.00190 0.00000 0.00502 0.00502 2.07947 R6 2.79070 0.01189 0.00000 0.03320 0.03315 2.82384 R7 2.07757 0.00218 0.00000 0.00714 0.00714 2.08471 R8 4.14153 0.00023 0.00000 -0.05879 -0.05877 4.08276 R9 2.86353 0.00773 0.00000 0.02144 0.02134 2.88487 R10 2.12121 0.00151 0.00000 0.00413 0.00413 2.12534 R11 2.12253 0.00319 0.00000 0.01013 0.01013 2.13266 R12 2.79038 0.01217 0.00000 0.03529 0.03526 2.82563 R13 2.12224 0.00182 0.00000 0.00442 0.00442 2.12666 R14 2.12165 0.00289 0.00000 0.00980 0.00980 2.13145 R15 2.07818 0.00216 0.00000 0.00691 0.00691 2.08509 R16 4.15441 0.00073 0.00000 -0.06344 -0.06346 4.09095 R17 2.80407 0.00541 0.00000 0.01377 0.01383 2.81790 R18 2.65714 0.00493 0.00000 0.01129 0.01130 2.66845 R19 2.30447 0.00357 0.00000 0.00344 0.00344 2.30792 R20 2.65491 0.00660 0.00000 0.02164 0.02168 2.67659 R21 2.06319 0.00096 0.00000 0.00337 0.00337 2.06655 R22 2.80192 0.00545 0.00000 0.01517 0.01512 2.81704 R23 2.06312 0.00073 0.00000 0.00299 0.00299 2.06611 R24 2.65864 0.00441 0.00000 0.00940 0.00934 2.66799 R25 2.30445 0.00346 0.00000 0.00333 0.00333 2.30778 A1 2.06602 -0.00081 0.00000 -0.00350 -0.00356 2.06246 A2 2.11056 -0.00064 0.00000 -0.00938 -0.00953 2.10103 A3 2.09679 0.00137 0.00000 0.00888 0.00869 2.10547 A4 2.06497 -0.00107 0.00000 -0.00347 -0.00354 2.06143 A5 2.11181 -0.00060 0.00000 -0.00965 -0.00989 2.10192 A6 2.09883 0.00155 0.00000 0.00887 0.00859 2.10741 A7 2.08086 0.00122 0.00000 0.00510 0.00515 2.08600 A8 2.10179 -0.00042 0.00000 0.00345 0.00345 2.10524 A9 1.61385 -0.00040 0.00000 0.00148 0.00146 1.61531 A10 2.03516 -0.00051 0.00000 -0.00850 -0.00854 2.02662 A11 1.74954 -0.00122 0.00000 -0.00334 -0.00332 1.74621 A12 1.68931 0.00086 0.00000 0.00211 0.00209 1.69140 A13 1.98383 0.00000 0.00000 -0.00424 -0.00427 1.97956 A14 1.93102 -0.00012 0.00000 -0.00419 -0.00421 1.92682 A15 1.86210 0.00033 0.00000 0.00762 0.00763 1.86973 A16 1.92287 -0.00032 0.00000 -0.00050 -0.00056 1.92232 A17 1.90222 0.00025 0.00000 0.00353 0.00357 1.90579 A18 1.85621 -0.00012 0.00000 -0.00164 -0.00164 1.85457 A19 1.98498 -0.00007 0.00000 -0.00238 -0.00235 1.98263 A20 1.91627 -0.00006 0.00000 0.00156 0.00149 1.91776 A21 1.90946 -0.00009 0.00000 -0.00068 -0.00065 1.90882 A22 1.92344 -0.00009 0.00000 -0.00417 -0.00417 1.91927 A23 1.87509 0.00046 0.00000 0.00499 0.00498 1.88006 A24 1.84921 -0.00015 0.00000 0.00100 0.00101 1.85022 A25 2.09562 0.00116 0.00000 0.00397 0.00400 2.09962 A26 2.10103 -0.00055 0.00000 0.00234 0.00236 2.10339 A27 1.60879 -0.00045 0.00000 -0.00165 -0.00169 1.60709 A28 2.03004 -0.00039 0.00000 -0.00872 -0.00879 2.02125 A29 1.72802 -0.00110 0.00000 0.00129 0.00132 1.72934 A30 1.69197 0.00095 0.00000 0.00760 0.00764 1.69961 A31 1.90225 -0.00041 0.00000 0.00030 -0.00019 1.90205 A32 2.35504 0.00005 0.00000 -0.00040 -0.00025 2.35479 A33 2.02451 0.00040 0.00000 0.00108 0.00125 2.02576 A34 1.75078 -0.00077 0.00000 -0.00628 -0.00615 1.74463 A35 1.87617 0.00156 0.00000 0.00652 0.00655 1.88272 A36 1.58974 -0.00167 0.00000 -0.03342 -0.03340 1.55634 A37 1.86726 -0.00029 0.00000 -0.00119 -0.00148 1.86578 A38 2.09938 0.00012 0.00000 0.00513 0.00478 2.10416 A39 2.17979 0.00070 0.00000 0.01558 0.01551 2.19530 A40 1.86597 0.00106 0.00000 0.00502 0.00506 1.87103 A41 1.74169 -0.00076 0.00000 -0.00579 -0.00576 1.73593 A42 1.59623 -0.00130 0.00000 -0.02277 -0.02278 1.57346 A43 1.86736 0.00014 0.00000 0.00050 0.00027 1.86763 A44 2.18014 0.00073 0.00000 0.01484 0.01487 2.19500 A45 2.10542 -0.00033 0.00000 -0.00218 -0.00232 2.10310 A46 1.90339 -0.00056 0.00000 -0.00114 -0.00178 1.90161 A47 2.35557 -0.00002 0.00000 -0.00138 -0.00112 2.35445 A48 2.02400 0.00058 0.00000 0.00220 0.00247 2.02647 A49 1.88032 0.00117 0.00000 0.00754 0.00672 1.88704 D1 -0.02451 0.00024 0.00000 0.00349 0.00347 -0.02104 D2 2.98541 -0.00065 0.00000 -0.03259 -0.03232 2.95309 D3 -3.01616 0.00071 0.00000 0.03302 0.03276 -2.98340 D4 -0.00624 -0.00018 0.00000 -0.00306 -0.00303 -0.00927 D5 0.58217 -0.00052 0.00000 0.00293 0.00296 0.58513 D6 -2.92714 0.00008 0.00000 -0.00642 -0.00642 -2.93356 D7 -1.19311 0.00084 0.00000 0.00179 0.00180 -1.19131 D8 -2.70815 -0.00116 0.00000 -0.02797 -0.02803 -2.73618 D9 0.06573 -0.00056 0.00000 -0.03732 -0.03741 0.02832 D10 1.79976 0.00021 0.00000 -0.02912 -0.02919 1.77057 D11 -0.58604 0.00021 0.00000 -0.00799 -0.00802 -0.59407 D12 2.94885 -0.00052 0.00000 -0.00626 -0.00629 2.94255 D13 1.21478 -0.00123 0.00000 -0.01010 -0.01012 1.20467 D14 2.68620 0.00126 0.00000 0.02926 0.02933 2.71553 D15 -0.06209 0.00053 0.00000 0.03098 0.03106 -0.03103 D16 -1.79615 -0.00018 0.00000 0.02714 0.02724 -1.76892 D17 0.61606 -0.00004 0.00000 0.00486 0.00492 0.62098 D18 2.79021 -0.00056 0.00000 -0.00234 -0.00232 2.78788 D19 -1.48097 -0.00058 0.00000 -0.00218 -0.00216 -1.48314 D20 -2.90412 0.00066 0.00000 0.00571 0.00575 -2.89836 D21 -0.72997 0.00014 0.00000 -0.00150 -0.00149 -0.73146 D22 1.28203 0.00012 0.00000 -0.00133 -0.00133 1.28070 D23 -1.10650 0.00082 0.00000 0.00374 0.00380 -1.10270 D24 1.06764 0.00030 0.00000 -0.00347 -0.00344 1.06420 D25 3.07965 0.00028 0.00000 -0.00330 -0.00328 3.07637 D26 -2.95346 -0.00076 0.00000 0.00531 0.00551 -2.94795 D27 -1.00505 -0.00090 0.00000 0.00352 0.00343 -1.00162 D28 1.21661 -0.00042 0.00000 0.00836 0.00831 1.22492 D29 -0.85400 0.00021 0.00000 0.01039 0.01062 -0.84338 D30 1.09440 0.00007 0.00000 0.00859 0.00854 1.10295 D31 -2.96712 0.00055 0.00000 0.01343 0.01342 -2.95370 D32 1.21726 -0.00038 0.00000 0.00131 0.00151 1.21877 D33 -3.11752 -0.00052 0.00000 -0.00049 -0.00057 -3.11809 D34 -0.89586 -0.00003 0.00000 0.00436 0.00430 -0.89155 D35 -0.07954 0.00013 0.00000 0.00236 0.00235 -0.07719 D36 2.08467 -0.00009 0.00000 -0.00365 -0.00368 2.08098 D37 -2.17607 -0.00035 0.00000 -0.00195 -0.00199 -2.17806 D38 -2.25807 0.00055 0.00000 0.01151 0.01153 -2.24653 D39 -0.09386 0.00033 0.00000 0.00550 0.00550 -0.08836 D40 1.92859 0.00006 0.00000 0.00720 0.00719 1.93578 D41 1.99467 0.00073 0.00000 0.01172 0.01175 2.00642 D42 -2.12431 0.00051 0.00000 0.00571 0.00571 -2.11860 D43 -0.10186 0.00024 0.00000 0.00741 0.00741 -0.09445 D44 -0.50177 0.00003 0.00000 -0.00593 -0.00598 -0.50775 D45 2.99309 -0.00050 0.00000 0.00092 0.00084 2.99393 D46 1.20567 -0.00088 0.00000 -0.00614 -0.00622 1.19945 D47 -2.66209 0.00024 0.00000 -0.00301 -0.00302 -2.66510 D48 0.83277 -0.00029 0.00000 0.00385 0.00381 0.83659 D49 -0.95465 -0.00068 0.00000 -0.00321 -0.00325 -0.95789 D50 1.61406 0.00021 0.00000 -0.00479 -0.00479 1.60928 D51 -1.17426 -0.00032 0.00000 0.00206 0.00204 -1.17222 D52 -2.96168 -0.00071 0.00000 -0.00500 -0.00502 -2.96670 D53 1.06565 0.00083 0.00000 0.00833 0.00837 1.07402 D54 3.00732 0.00101 0.00000 0.00812 0.00791 3.01524 D55 -1.15633 0.00029 0.00000 0.00015 0.00015 -1.15618 D56 -1.04465 -0.00011 0.00000 0.00444 0.00445 -1.04020 D57 0.89702 0.00007 0.00000 0.00423 0.00399 0.90101 D58 3.01656 -0.00065 0.00000 -0.00374 -0.00378 3.01278 D59 -3.10635 0.00031 0.00000 0.01133 0.01139 -3.09497 D60 -1.16468 0.00049 0.00000 0.01112 0.01093 -1.15375 D61 0.95485 -0.00023 0.00000 0.00315 0.00316 0.95802 D62 2.02448 0.00089 0.00000 -0.02938 -0.02928 1.99519 D63 0.06917 -0.00041 0.00000 -0.03360 -0.03350 0.03567 D64 -2.55900 -0.00153 0.00000 -0.07155 -0.07145 -2.63044 D65 -1.05607 -0.00013 0.00000 -0.05091 -0.05086 -1.10693 D66 -3.01138 -0.00143 0.00000 -0.05512 -0.05507 -3.06646 D67 0.64364 -0.00255 0.00000 -0.09308 -0.09302 0.55062 D68 -0.08899 0.00061 0.00000 0.06206 0.06220 -0.02679 D69 3.00454 0.00140 0.00000 0.07896 0.07916 3.08370 D70 -0.03632 -0.00005 0.00000 -0.00694 -0.00701 -0.04333 D71 -1.88964 0.00031 0.00000 -0.00269 -0.00272 -1.89235 D72 1.78162 -0.00056 0.00000 -0.02559 -0.02575 1.75587 D73 1.83138 -0.00040 0.00000 -0.01181 -0.01187 1.81951 D74 -0.02194 -0.00003 0.00000 -0.00756 -0.00757 -0.02951 D75 -2.63387 -0.00091 0.00000 -0.03046 -0.03060 -2.66448 D76 -1.85367 0.00055 0.00000 0.02410 0.02420 -1.82947 D77 2.57620 0.00092 0.00000 0.02835 0.02850 2.60469 D78 -0.03573 0.00004 0.00000 0.00545 0.00547 -0.03027 D79 -1.97265 -0.00045 0.00000 0.04299 0.04292 -1.92973 D80 1.14393 -0.00028 0.00000 0.02568 0.02569 1.16962 D81 -0.03206 0.00045 0.00000 0.04632 0.04623 0.01417 D82 3.08451 0.00062 0.00000 0.02902 0.02901 3.11352 D83 2.60717 0.00165 0.00000 0.07420 0.07403 2.68119 D84 -0.55945 0.00183 0.00000 0.05690 0.05680 -0.50265 D85 0.07532 -0.00064 0.00000 -0.06694 -0.06703 0.00829 D86 -3.04659 -0.00077 0.00000 -0.05327 -0.05340 -3.09999 Item Value Threshold Converged? Maximum Force 0.014737 0.000450 NO RMS Force 0.002445 0.000300 NO Maximum Displacement 0.109765 0.001800 NO RMS Displacement 0.022688 0.001200 NO Predicted change in Energy=-1.960996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312209 -0.697705 -0.659668 2 6 0 -2.305563 0.702106 -0.685176 3 6 0 -1.375307 1.372369 0.119091 4 6 0 -0.990703 0.791004 1.440858 5 6 0 -0.932380 -0.734488 1.438922 6 6 0 -1.371929 -1.348633 0.148407 7 1 0 -1.203221 2.455098 -0.003775 8 1 0 -0.007722 1.215688 1.784802 9 1 0 0.108747 -1.077965 1.693016 10 1 0 -1.208567 -2.435720 0.053506 11 1 0 -2.919656 -1.264633 -1.381273 12 1 0 -2.900549 1.248777 -1.432195 13 1 0 -1.600024 -1.135363 2.254852 14 1 0 -1.761949 1.131863 2.190947 15 6 0 1.423300 1.106888 -0.202018 16 6 0 0.290352 0.706159 -1.084873 17 6 0 0.269243 -0.709843 -1.110573 18 6 0 1.413570 -1.178160 -0.277856 19 1 0 -0.047860 1.365385 -1.889196 20 1 0 -0.112562 -1.328514 -1.927191 21 8 0 2.088727 -0.054802 0.247042 22 8 0 1.844463 -2.270022 0.059131 23 8 0 1.853031 2.168925 0.221038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400059 0.000000 3 C 2.401969 1.400526 0.000000 4 C 2.893932 2.501355 1.494313 0.000000 5 C 2.511844 2.908818 2.525269 1.526608 0.000000 6 C 1.400293 2.402512 2.721162 2.528598 1.495261 7 H 3.405908 2.180010 1.103182 2.213896 3.511151 8 H 3.866156 3.412422 2.160886 1.124680 2.185820 9 H 3.397167 3.827968 3.268607 2.182984 1.125382 10 H 2.178839 3.405143 3.812301 3.519084 2.211299 11 H 1.100506 2.174793 3.404392 3.988850 3.490533 12 H 2.175255 1.100407 2.179020 3.480158 4.006288 13 H 3.032026 3.538056 3.301620 2.178245 1.127915 14 H 3.431633 2.958426 2.121301 1.128555 2.176463 15 C 4.173730 3.781760 2.829451 2.937045 3.410656 16 C 2.987467 2.626509 2.160506 2.833305 3.152789 17 C 2.620563 2.967185 2.924419 3.217111 2.818586 18 C 3.775983 4.187274 3.800079 3.551354 2.940689 19 H 3.300811 2.643261 2.407360 3.508294 4.033387 20 H 2.615909 3.236552 3.616153 4.075198 3.515065 21 O 4.539128 4.555406 3.748696 3.409322 3.318077 22 O 4.501863 5.158512 4.861844 4.395135 3.460136 23 O 5.132488 4.501854 3.326720 3.387249 4.203756 6 7 8 9 10 6 C 0.000000 7 H 3.810510 0.000000 8 H 3.333855 2.482813 0.000000 9 H 2.156728 4.133145 2.298442 0.000000 10 H 1.103381 4.891155 4.215707 2.503358 0.000000 11 H 2.177714 4.322042 4.965418 4.319412 2.521480 12 H 3.403163 2.525177 4.326501 4.923061 4.318058 13 H 2.129465 4.260312 2.878162 1.799681 2.586520 14 H 3.236811 2.622962 1.802579 2.937818 4.195536 15 C 3.737068 2.958983 2.450942 3.176915 4.420643 16 C 2.916561 2.541323 2.929761 3.306471 3.662522 17 C 2.164838 3.661967 3.488205 2.832205 2.552969 18 C 2.823077 4.485897 3.464843 2.365786 2.926920 19 H 3.642921 2.465187 3.677265 4.338978 4.423769 20 H 2.427862 4.382326 4.501427 3.635608 2.519979 21 O 3.695925 4.147220 2.893778 2.656694 4.071655 22 O 3.346954 5.623085 4.307981 2.665200 3.057529 23 O 4.772720 3.077842 2.610828 3.968822 5.532107 11 12 13 14 15 11 H 0.000000 12 H 2.513998 0.000000 13 H 3.870341 4.579280 0.000000 14 H 4.454686 3.799636 2.273899 0.000000 15 C 5.086847 4.497681 4.494929 3.984057 0.000000 16 C 3.778363 3.255291 4.256582 3.888979 1.491169 17 C 3.248099 3.739948 3.873153 4.291579 2.336200 18 C 4.472344 5.082730 3.936775 4.638438 2.286326 19 H 3.927110 2.891416 5.082921 4.431726 2.253375 20 H 2.860399 3.828879 4.442897 5.072769 3.356527 21 O 5.403610 5.423286 4.336565 4.473773 1.412081 22 O 5.077637 6.092712 4.239473 5.396634 3.413077 23 O 6.093871 5.116286 5.194065 4.245482 1.221298 16 17 18 19 20 16 C 0.000000 17 C 1.416393 0.000000 18 C 2.337424 1.490712 0.000000 19 H 1.093573 2.239058 3.346911 0.000000 20 H 2.238690 1.093340 2.252108 2.694943 0.000000 21 O 2.363729 2.362778 1.411838 3.338480 3.345938 22 O 3.547063 2.506728 1.221225 4.537956 2.943104 23 O 2.507400 3.545262 3.412477 2.951635 4.550881 21 22 23 21 O 0.000000 22 O 2.236553 0.000000 23 O 2.236335 4.441907 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 2.274817 0.821776 -0.610521 2 6 0 2.334347 -0.574422 -0.695678 3 6 0 1.430434 -1.321402 0.070111 4 6 0 1.008505 -0.816026 1.411582 5 6 0 0.878372 0.703742 1.474035 6 6 0 1.298597 1.392687 0.215237 7 1 0 1.310533 -2.404706 -0.100440 8 1 0 0.043963 -1.300594 1.727427 9 1 0 -0.179746 0.986930 1.732254 10 1 0 1.084935 2.474022 0.165110 11 1 0 2.860512 1.446985 -1.301308 12 1 0 2.960275 -1.060053 -1.459401 13 1 0 1.519963 1.099934 2.312834 14 1 0 1.789051 -1.152396 2.154038 15 6 0 -1.374971 -1.173478 -0.266961 16 6 0 -0.255278 -0.682634 -1.120745 17 6 0 -0.300723 0.732601 -1.085913 18 6 0 -1.472344 1.110671 -0.245325 19 1 0 0.119923 -1.290132 -1.949039 20 1 0 0.057895 1.402985 -1.871643 21 8 0 -2.097907 -0.064550 0.224583 22 8 0 -1.956844 2.165695 0.133591 23 8 0 -1.757479 -2.271651 0.106231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2158972 0.8858311 0.6778294 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 470.5946718206 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.002050 0.006323 -0.001675 Ang= -0.79 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) = -0.497519074671E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-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 0.003170130 0.004196924 0.003120195 2 6 0.002225502 -0.004071634 0.003693341 3 6 0.001144611 -0.005491012 -0.001592904 4 6 -0.002848054 -0.001451894 -0.002243965 5 6 -0.002633591 0.000932408 -0.002359530 6 6 0.001342799 0.005682523 -0.001178243 7 1 -0.001033414 -0.000858856 0.000770812 8 1 -0.000570523 -0.000608573 -0.000846496 9 1 -0.001083007 0.000221067 0.000289839 10 1 -0.000885904 0.000912568 0.000511360 11 1 0.000302578 0.000464211 0.000977760 12 1 0.000336974 -0.000487492 0.000959338 13 1 0.000391511 0.001075161 -0.001577837 14 1 0.001097153 -0.000739726 -0.001059608 15 6 -0.001574867 -0.002867812 0.000356943 16 6 0.000475606 -0.002279627 0.002511857 17 6 0.001807839 0.002263457 0.001203618 18 6 -0.002522186 0.002803256 0.001379978 19 1 0.000884490 -0.000587371 0.000243701 20 1 0.000920816 0.000516758 0.000174225 21 8 -0.001867676 0.000292693 -0.001363684 22 8 0.000433993 0.001807246 -0.001902262 23 8 0.000485222 -0.001724275 -0.002068438 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682523 RMS 0.001932701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007177016 RMS 0.001428393 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07581 -0.00769 0.00310 0.00889 0.01104 Eigenvalues --- 0.01639 0.01748 0.02053 0.02158 0.02350 Eigenvalues --- 0.02555 0.03148 0.03447 0.03732 0.03743 Eigenvalues --- 0.04077 0.04967 0.05115 0.05235 0.05406 Eigenvalues --- 0.06669 0.07053 0.07405 0.07576 0.08306 Eigenvalues --- 0.08715 0.08734 0.09077 0.09778 0.10521 Eigenvalues --- 0.11867 0.13042 0.13118 0.14874 0.15745 Eigenvalues --- 0.15777 0.20118 0.22365 0.24979 0.24984 Eigenvalues --- 0.27655 0.30358 0.30992 0.31071 0.31153 Eigenvalues --- 0.31200 0.31816 0.31973 0.33364 0.33456 Eigenvalues --- 0.33627 0.33766 0.33838 0.34419 0.34467 Eigenvalues --- 0.35317 0.39188 0.41217 0.42999 0.47624 Eigenvalues --- 0.52283 0.94963 0.95205 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 0.57961 0.57439 -0.15236 0.13784 -0.13059 R4 R1 R2 D64 D84 1 -0.12786 0.12693 -0.12630 -0.11324 0.11184 RFO step: Lambda0=1.702284584D-05 Lambda=-8.72113671D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04974478 RMS(Int)= 0.00988248 Iteration 2 RMS(Cart)= 0.00729492 RMS(Int)= 0.00086432 Iteration 3 RMS(Cart)= 0.00015481 RMS(Int)= 0.00084804 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00084804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64573 -0.00718 0.00000 -0.03154 -0.03135 2.61438 R2 2.64617 -0.00576 0.00000 -0.03090 -0.03074 2.61543 R3 2.07965 -0.00105 0.00000 -0.00653 -0.00653 2.07312 R4 2.64661 -0.00573 0.00000 -0.03120 -0.03119 2.61542 R5 2.07947 -0.00108 0.00000 -0.00648 -0.00648 2.07298 R6 2.82384 -0.00515 0.00000 -0.03012 -0.03012 2.79372 R7 2.08471 -0.00109 0.00000 -0.00530 -0.00530 2.07941 R8 4.08276 -0.00096 0.00000 -0.02992 -0.02997 4.05279 R9 2.88487 -0.00525 0.00000 -0.03834 -0.03829 2.84658 R10 2.12534 -0.00099 0.00000 -0.00683 -0.00683 2.11850 R11 2.13266 -0.00168 0.00000 -0.01053 -0.01053 2.12213 R12 2.82563 -0.00543 0.00000 -0.02793 -0.02789 2.79774 R13 2.12666 -0.00100 0.00000 -0.00828 -0.00828 2.11839 R14 2.13145 -0.00176 0.00000 -0.01006 -0.01006 2.12139 R15 2.08509 -0.00107 0.00000 -0.00546 -0.00546 2.07962 R16 4.09095 -0.00079 0.00000 -0.03594 -0.03604 4.05491 R17 2.81790 -0.00330 0.00000 -0.02281 -0.02195 2.79596 R18 2.66845 -0.00338 0.00000 -0.01614 -0.01567 2.65278 R19 2.30792 -0.00205 0.00000 -0.00542 -0.00542 2.30250 R20 2.67659 -0.00545 0.00000 -0.03188 -0.03204 2.64455 R21 2.06655 -0.00081 0.00000 -0.00549 -0.00549 2.06106 R22 2.81704 -0.00349 0.00000 -0.02175 -0.02258 2.79446 R23 2.06611 -0.00074 0.00000 -0.00477 -0.00477 2.06134 R24 2.66799 -0.00309 0.00000 -0.01589 -0.01645 2.65153 R25 2.30778 -0.00199 0.00000 -0.00535 -0.00535 2.30243 A1 2.06246 0.00062 0.00000 -0.00485 -0.00489 2.05757 A2 2.10103 -0.00025 0.00000 -0.01210 -0.01280 2.08823 A3 2.10547 -0.00032 0.00000 0.00745 0.00663 2.11210 A4 2.06143 0.00027 0.00000 -0.00457 -0.00491 2.05652 A5 2.10192 -0.00012 0.00000 -0.01252 -0.01328 2.08864 A6 2.10741 -0.00014 0.00000 0.00704 0.00612 2.11353 A7 2.08600 -0.00073 0.00000 -0.01330 -0.01394 2.07206 A8 2.10524 0.00032 0.00000 0.00422 0.00376 2.10899 A9 1.61531 0.00030 0.00000 0.01922 0.01946 1.63477 A10 2.02662 0.00000 0.00000 -0.00940 -0.00968 2.01694 A11 1.74621 0.00096 0.00000 0.02235 0.02242 1.76863 A12 1.69140 -0.00015 0.00000 0.00708 0.00713 1.69853 A13 1.97956 0.00000 0.00000 -0.00700 -0.00728 1.97229 A14 1.92682 0.00002 0.00000 0.00371 0.00380 1.93062 A15 1.86973 -0.00002 0.00000 0.00579 0.00584 1.87558 A16 1.92232 -0.00004 0.00000 0.00010 0.00010 1.92241 A17 1.90579 -0.00016 0.00000 -0.00380 -0.00360 1.90218 A18 1.85457 0.00021 0.00000 0.00179 0.00172 1.85630 A19 1.98263 -0.00039 0.00000 -0.00232 -0.00250 1.98013 A20 1.91776 0.00012 0.00000 -0.00020 -0.00024 1.91752 A21 1.90882 -0.00012 0.00000 -0.00656 -0.00641 1.90241 A22 1.91927 0.00027 0.00000 0.00322 0.00328 1.92254 A23 1.88006 0.00011 0.00000 0.00285 0.00288 1.88294 A24 1.85022 0.00004 0.00000 0.00338 0.00334 1.85356 A25 2.09962 -0.00057 0.00000 -0.00732 -0.00769 2.09193 A26 2.10339 0.00022 0.00000 0.00526 0.00476 2.10815 A27 1.60709 0.00011 0.00000 0.00399 0.00408 1.61118 A28 2.02125 -0.00005 0.00000 -0.01583 -0.01636 2.00489 A29 1.72934 0.00114 0.00000 0.02706 0.02707 1.75641 A30 1.69961 -0.00015 0.00000 0.01911 0.01931 1.71892 A31 1.90205 0.00063 0.00000 0.00693 0.00350 1.90556 A32 2.35479 -0.00012 0.00000 0.00075 -0.00550 2.34929 A33 2.02576 -0.00049 0.00000 -0.00158 -0.00784 2.01792 A34 1.74463 0.00092 0.00000 0.01399 0.01390 1.75853 A35 1.88272 -0.00056 0.00000 -0.00286 -0.00327 1.87945 A36 1.55634 0.00039 0.00000 -0.05130 -0.05067 1.50567 A37 1.86578 0.00002 0.00000 0.00030 0.00093 1.86672 A38 2.10416 -0.00024 0.00000 0.00199 0.00123 2.10539 A39 2.19530 -0.00016 0.00000 0.02093 0.01992 2.21522 A40 1.87103 -0.00060 0.00000 -0.00642 -0.00672 1.86431 A41 1.73593 0.00062 0.00000 -0.00379 -0.00357 1.73236 A42 1.57346 0.00039 0.00000 -0.02477 -0.02451 1.54894 A43 1.86763 0.00003 0.00000 -0.00038 -0.00057 1.86706 A44 2.19500 -0.00013 0.00000 0.01848 0.01826 2.21327 A45 2.10310 -0.00010 0.00000 0.00053 0.00019 2.10329 A46 1.90161 0.00064 0.00000 0.00601 0.00355 1.90516 A47 2.35445 -0.00015 0.00000 -0.00161 -0.00305 2.35140 A48 2.02647 -0.00046 0.00000 -0.00062 -0.00205 2.02442 A49 1.88704 -0.00131 0.00000 -0.01167 -0.01083 1.87621 D1 -0.02104 0.00020 0.00000 0.00082 0.00081 -0.02023 D2 2.95309 0.00027 0.00000 -0.06570 -0.06507 2.88802 D3 -2.98340 -0.00010 0.00000 0.05931 0.05875 -2.92466 D4 -0.00927 -0.00002 0.00000 -0.00720 -0.00714 -0.01640 D5 0.58513 0.00076 0.00000 0.02710 0.02715 0.61228 D6 -2.93356 -0.00047 0.00000 -0.03127 -0.03146 -2.96502 D7 -1.19131 -0.00055 0.00000 -0.00579 -0.00563 -1.19694 D8 -2.73618 0.00106 0.00000 -0.03364 -0.03371 -2.76989 D9 0.02832 -0.00017 0.00000 -0.09201 -0.09232 -0.06400 D10 1.77057 -0.00024 0.00000 -0.06653 -0.06649 1.70408 D11 -0.59407 -0.00084 0.00000 -0.04366 -0.04357 -0.63764 D12 2.94255 0.00038 0.00000 0.01192 0.01210 2.95465 D13 1.20467 0.00033 0.00000 -0.00866 -0.00882 1.19584 D14 2.71553 -0.00092 0.00000 0.02503 0.02525 2.74078 D15 -0.03103 0.00030 0.00000 0.08061 0.08092 0.04989 D16 -1.76892 0.00025 0.00000 0.06003 0.06000 -1.70891 D17 0.62098 0.00049 0.00000 0.05642 0.05642 0.67740 D18 2.78788 0.00045 0.00000 0.05424 0.05408 2.84196 D19 -1.48314 0.00071 0.00000 0.06150 0.06141 -1.42173 D20 -2.89836 -0.00059 0.00000 0.00634 0.00667 -2.89170 D21 -0.73146 -0.00063 0.00000 0.00416 0.00433 -0.72713 D22 1.28070 -0.00037 0.00000 0.01142 0.01166 1.29236 D23 -1.10270 -0.00024 0.00000 0.02388 0.02406 -1.07864 D24 1.06420 -0.00029 0.00000 0.02170 0.02172 1.08592 D25 3.07637 -0.00003 0.00000 0.02896 0.02905 3.10542 D26 -2.94795 0.00022 0.00000 0.02874 0.02829 -2.91966 D27 -1.00162 0.00045 0.00000 0.03399 0.03406 -0.96756 D28 1.22492 0.00031 0.00000 0.03554 0.03575 1.26066 D29 -0.84338 -0.00031 0.00000 0.02304 0.02267 -0.82071 D30 1.10295 -0.00008 0.00000 0.02829 0.02844 1.13139 D31 -2.95370 -0.00022 0.00000 0.02984 0.03013 -2.92357 D32 1.21877 -0.00013 0.00000 0.02032 0.01997 1.23874 D33 -3.11809 0.00010 0.00000 0.02557 0.02574 -3.09235 D34 -0.89155 -0.00005 0.00000 0.02712 0.02743 -0.86413 D35 -0.07719 0.00014 0.00000 -0.02781 -0.02780 -0.10499 D36 2.08098 0.00029 0.00000 -0.02542 -0.02551 2.05548 D37 -2.17806 0.00034 0.00000 -0.02523 -0.02529 -2.20335 D38 -2.24653 0.00014 0.00000 -0.02761 -0.02751 -2.27404 D39 -0.08836 0.00030 0.00000 -0.02522 -0.02521 -0.11358 D40 1.93578 0.00034 0.00000 -0.02503 -0.02500 1.91078 D41 2.00642 0.00000 0.00000 -0.02761 -0.02755 1.97887 D42 -2.11860 0.00016 0.00000 -0.02523 -0.02526 -2.14385 D43 -0.09445 0.00020 0.00000 -0.02503 -0.02504 -0.11949 D44 -0.50775 -0.00061 0.00000 -0.01145 -0.01144 -0.51919 D45 2.99393 0.00050 0.00000 0.03998 0.03958 3.03352 D46 1.19945 0.00008 0.00000 0.00805 0.00794 1.20740 D47 -2.66510 -0.00069 0.00000 -0.01197 -0.01181 -2.67691 D48 0.83659 0.00042 0.00000 0.03947 0.03921 0.87580 D49 -0.95789 0.00000 0.00000 0.00754 0.00757 -0.95033 D50 1.60928 -0.00094 0.00000 -0.01923 -0.01910 1.59018 D51 -1.17222 0.00018 0.00000 0.03221 0.03192 -1.14030 D52 -2.96670 -0.00024 0.00000 0.00028 0.00028 -2.96642 D53 1.07402 -0.00040 0.00000 0.03641 0.03662 1.11064 D54 3.01524 -0.00030 0.00000 0.03257 0.03262 3.04785 D55 -1.15618 -0.00027 0.00000 0.02787 0.02793 -1.12825 D56 -1.04020 0.00000 0.00000 0.03929 0.03954 -1.00066 D57 0.90101 0.00010 0.00000 0.03545 0.03554 0.93655 D58 3.01278 0.00013 0.00000 0.03075 0.03085 3.04363 D59 -3.09497 -0.00017 0.00000 0.04475 0.04473 -3.05024 D60 -1.15375 -0.00008 0.00000 0.04091 0.04073 -1.11302 D61 0.95802 -0.00004 0.00000 0.03621 0.03604 0.99406 D62 1.99519 -0.00043 0.00000 -0.03576 -0.03631 1.95888 D63 0.03567 -0.00019 0.00000 -0.03833 -0.03865 -0.00298 D64 -2.63044 0.00054 0.00000 -0.08751 -0.08756 -2.71800 D65 -1.10693 -0.00122 0.00000 -0.24278 -0.24290 -1.34983 D66 -3.06646 -0.00099 0.00000 -0.24535 -0.24523 2.97150 D67 0.55062 -0.00025 0.00000 -0.29454 -0.29414 0.25647 D68 -0.02679 0.00001 0.00000 0.08166 0.08154 0.05476 D69 3.08370 0.00064 0.00000 0.24485 0.24437 -2.95512 D70 -0.04333 -0.00003 0.00000 -0.03953 -0.03942 -0.08275 D71 -1.89235 -0.00049 0.00000 -0.03251 -0.03247 -1.92482 D72 1.75587 -0.00007 0.00000 -0.06857 -0.06883 1.68704 D73 1.81951 0.00079 0.00000 -0.02478 -0.02468 1.79483 D74 -0.02951 0.00033 0.00000 -0.01776 -0.01773 -0.04724 D75 -2.66448 0.00074 0.00000 -0.05383 -0.05409 -2.71856 D76 -1.82947 -0.00002 0.00000 0.02059 0.02116 -1.80831 D77 2.60469 -0.00048 0.00000 0.02761 0.02811 2.63280 D78 -0.03027 -0.00006 0.00000 -0.00846 -0.00825 -0.03852 D79 -1.92973 0.00008 0.00000 0.07711 0.07768 -1.85204 D80 1.16962 0.00119 0.00000 0.19664 0.19690 1.36652 D81 0.01417 -0.00033 0.00000 0.06853 0.06882 0.08299 D82 3.11352 0.00078 0.00000 0.18805 0.18804 -2.98163 D83 2.68119 -0.00073 0.00000 0.10859 0.10875 2.78994 D84 -0.50265 0.00038 0.00000 0.22811 0.22797 -0.27468 D85 0.00829 0.00020 0.00000 -0.09277 -0.09262 -0.08433 D86 -3.09999 -0.00068 0.00000 -0.18698 -0.18676 2.99644 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.345300 0.001800 NO RMS Displacement 0.053423 0.001200 NO Predicted change in Energy=-4.849415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.294312 -0.698495 -0.634745 2 6 0 -2.299754 0.684562 -0.668110 3 6 0 -1.376205 1.353436 0.116227 4 6 0 -1.035171 0.797009 1.442753 5 6 0 -0.943803 -0.706564 1.444623 6 6 0 -1.350198 -1.323178 0.161458 7 1 0 -1.216175 2.435889 -0.000017 8 1 0 -0.079541 1.242377 1.823805 9 1 0 0.096969 -1.024624 1.713465 10 1 0 -1.191796 -2.410458 0.099744 11 1 0 -2.862506 -1.261660 -1.385424 12 1 0 -2.859442 1.206575 -1.453990 13 1 0 -1.613057 -1.112391 2.249371 14 1 0 -1.839856 1.115043 2.158596 15 6 0 1.419257 1.074004 -0.167142 16 6 0 0.296998 0.702372 -1.056810 17 6 0 0.262240 -0.695708 -1.107650 18 6 0 1.402418 -1.185440 -0.303351 19 1 0 -0.059731 1.394844 -1.820211 20 1 0 -0.157705 -1.310502 -1.904866 21 8 0 2.038818 -0.093436 0.305990 22 8 0 1.920237 -2.273575 -0.123594 23 8 0 1.983545 2.118332 0.107694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383470 0.000000 3 C 2.370084 1.384022 0.000000 4 C 2.852712 2.463241 1.478373 0.000000 5 C 2.479458 2.870100 2.489018 1.506347 0.000000 6 C 1.384023 2.370835 2.677123 2.497229 1.480501 7 H 3.374851 2.165095 1.100376 2.190953 3.469320 8 H 3.836231 3.383806 2.146974 1.121064 2.165433 9 H 3.367295 3.786489 3.221270 2.161799 1.121002 10 H 2.164679 3.375844 3.768445 3.480812 2.184824 11 H 1.097050 2.149188 3.361960 3.946626 3.463917 12 H 2.149378 1.096976 2.164981 3.447728 3.966325 13 H 2.992248 3.494608 3.269053 2.151834 1.122594 14 H 3.361280 2.896046 2.107860 1.122984 2.151957 15 C 4.141377 3.772755 2.823649 2.948340 3.369312 16 C 2.975811 2.625743 2.144646 2.833980 3.127595 17 C 2.599924 2.943153 2.895060 3.227389 2.822898 18 C 3.743361 4.163656 3.787174 3.594555 2.964707 19 H 3.283405 2.617163 2.341924 3.457719 3.982039 20 H 2.559853 3.177769 3.558950 4.051925 3.493102 21 O 4.475165 4.514129 3.713736 3.396253 3.250914 22 O 4.528198 5.182219 4.907062 4.540525 3.621816 23 O 5.175499 4.583036 3.445731 3.555408 4.282147 6 7 8 9 10 6 C 0.000000 7 H 3.764920 0.000000 8 H 3.310596 2.458198 0.000000 9 H 2.142931 4.078666 2.276538 0.000000 10 H 1.100490 4.847435 4.189595 2.487076 0.000000 11 H 2.164187 4.278040 4.930948 4.291596 2.513311 12 H 3.359634 2.515070 4.298032 4.873540 4.275285 13 H 2.114925 4.219899 2.842131 1.794182 2.546240 14 H 3.189553 2.606381 1.796388 2.920207 4.133765 15 C 3.677546 2.971223 2.497722 3.112775 4.362374 16 C 2.881021 2.532110 2.954882 3.270619 3.639209 17 C 2.145765 3.635858 3.530782 2.845029 2.551939 18 C 2.794980 4.479181 3.551801 2.407821 2.897085 19 H 3.602771 2.394628 3.647258 4.285469 4.410003 20 H 2.385769 4.334080 4.519545 3.638530 2.509524 21 O 3.608128 4.133534 2.928413 2.572717 3.980955 22 O 3.417638 5.659629 4.489253 2.873842 3.123038 23 O 4.791735 3.217243 2.822881 4.001980 5.531076 11 12 13 14 15 11 H 0.000000 12 H 2.469189 0.000000 13 H 3.846445 4.543783 0.000000 14 H 4.388007 3.754825 2.240790 0.000000 15 C 5.027229 4.469991 4.451380 4.004068 0.000000 16 C 3.734685 3.221038 4.227589 3.882689 1.479556 17 C 3.187710 3.671993 3.867810 4.285556 2.314115 18 C 4.400713 5.020873 3.951558 4.676082 2.263609 19 H 3.886078 2.829831 5.025987 4.367841 2.241201 20 H 2.754660 3.719993 4.406244 5.022412 3.345499 21 O 5.314942 5.364748 4.260421 4.465051 1.403790 22 O 5.048843 6.060258 4.411743 5.552425 3.385138 23 O 6.094092 5.169592 5.287712 4.453222 1.218432 16 17 18 19 20 16 C 0.000000 17 C 1.399436 0.000000 18 C 2.313761 1.478764 0.000000 19 H 1.090667 2.231998 3.331158 0.000000 20 H 2.231057 1.090815 2.239303 2.708443 0.000000 21 O 2.350420 2.348903 1.403131 3.337606 3.345721 22 O 3.515972 2.491382 1.218395 4.500676 2.901428 23 O 2.491074 3.515505 3.379582 2.900901 4.515778 21 22 23 21 O 0.000000 22 O 2.225222 0.000000 23 O 2.221327 4.398448 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 2.238044 0.857360 -0.621801 2 6 0 2.324919 -0.517820 -0.745580 3 6 0 1.460322 -1.290475 0.010062 4 6 0 1.116251 -0.842020 1.376111 5 6 0 0.935765 0.650007 1.477910 6 6 0 1.276321 1.371196 0.230597 7 1 0 1.362362 -2.370959 -0.173744 8 1 0 0.197436 -1.368124 1.744589 9 1 0 -0.115866 0.886374 1.785883 10 1 0 1.052267 2.448565 0.242973 11 1 0 2.755028 1.500981 -1.344296 12 1 0 2.897117 -0.953394 -1.573964 13 1 0 1.597358 1.043271 2.295134 14 1 0 1.954048 -1.155860 2.054857 15 6 0 -1.352388 -1.163725 -0.203457 16 6 0 -0.274147 -0.668326 -1.087234 17 6 0 -0.323658 0.729661 -1.047216 18 6 0 -1.472853 1.096647 -0.191988 19 1 0 0.106125 -1.287461 -1.900633 20 1 0 0.041277 1.418690 -1.810065 21 8 0 -2.029608 -0.068822 0.356174 22 8 0 -2.050311 2.137552 0.067907 23 8 0 -1.847407 -2.255868 0.012773 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407303 0.8763432 0.6764569 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 471.7892760373 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.008216 -0.009676 -0.004103 Ang= -1.53 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) = -0.461189849580E-01 A.U. after 16 cycles NFock= 15 Conv=0.19D-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 -0.007728781 -0.009633742 -0.010536443 2 6 -0.007412636 0.009155392 -0.012531358 3 6 0.002405279 0.015267360 0.004097815 4 6 0.003865676 0.006449770 0.007936635 5 6 0.003715900 -0.006767214 0.007270341 6 6 0.003110559 -0.014128717 0.005519354 7 1 0.000069997 0.002325171 -0.000929358 8 1 0.002337363 0.001206350 0.000337314 9 1 0.002611518 -0.001603595 0.001179063 10 1 0.000622960 -0.002385486 -0.001807468 11 1 -0.003177162 -0.002810923 0.000059002 12 1 -0.003238802 0.002685850 -0.000142324 13 1 -0.001724445 -0.001931590 0.001883677 14 1 -0.001894743 0.001932423 0.002041398 15 6 0.010846590 0.005452525 -0.008429290 16 6 -0.010474859 0.011375234 0.000232693 17 6 -0.006579365 -0.010616433 -0.004056917 18 6 0.004779394 -0.006325822 -0.001076473 19 1 0.002146462 0.000539256 -0.003912350 20 1 0.001644003 -0.000244286 -0.003638585 21 8 0.004916729 -0.000635731 0.006850430 22 8 0.000464966 -0.006611655 0.003208169 23 8 -0.001306603 0.007305866 0.006444673 ------------------------------------------------------------------- Cartesian Forces: Max 0.015267360 RMS 0.005811430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019495680 RMS 0.004099370 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 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07582 0.00275 0.00361 0.00894 0.01171 Eigenvalues --- 0.01674 0.02051 0.02162 0.02176 0.02374 Eigenvalues --- 0.02596 0.03106 0.03436 0.03741 0.03773 Eigenvalues --- 0.04158 0.05013 0.05137 0.05228 0.05421 Eigenvalues --- 0.06745 0.07172 0.07373 0.07483 0.08255 Eigenvalues --- 0.08655 0.08709 0.09029 0.09707 0.10327 Eigenvalues --- 0.11829 0.12960 0.13030 0.14659 0.15612 Eigenvalues --- 0.15624 0.20077 0.22336 0.24675 0.24932 Eigenvalues --- 0.27679 0.30264 0.30992 0.31073 0.31153 Eigenvalues --- 0.31209 0.31771 0.32011 0.33374 0.33457 Eigenvalues --- 0.33642 0.33766 0.33843 0.34419 0.34467 Eigenvalues --- 0.35381 0.39046 0.41169 0.42960 0.47658 Eigenvalues --- 0.55402 0.94963 0.95365 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 -0.57999 -0.57491 0.15111 -0.13994 0.13179 R4 R1 R2 D64 D84 1 0.12762 -0.12753 0.12564 0.11356 -0.11323 RFO step: Lambda0=7.790988642D-07 Lambda=-7.23507431D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03024171 RMS(Int)= 0.00062708 Iteration 2 RMS(Cart)= 0.00058972 RMS(Int)= 0.00033179 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00033179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61438 0.01950 0.00000 0.02917 0.02924 2.64362 R2 2.61543 0.01718 0.00000 0.02412 0.02416 2.63959 R3 2.07312 0.00305 0.00000 0.00588 0.00588 2.07901 R4 2.61542 0.01745 0.00000 0.02597 0.02600 2.64142 R5 2.07298 0.00303 0.00000 0.00593 0.00593 2.07892 R6 2.79372 0.01309 0.00000 0.02409 0.02408 2.81780 R7 2.07941 0.00240 0.00000 0.00370 0.00370 2.08311 R8 4.05279 0.00490 0.00000 0.02684 0.02680 4.07959 R9 2.84658 0.01608 0.00000 0.03580 0.03580 2.88238 R10 2.11850 0.00259 0.00000 0.00584 0.00584 2.12434 R11 2.12213 0.00321 0.00000 0.00623 0.00623 2.12836 R12 2.79774 0.01224 0.00000 0.02032 0.02033 2.81808 R13 2.11839 0.00316 0.00000 0.00716 0.00716 2.12555 R14 2.12139 0.00308 0.00000 0.00606 0.00606 2.12745 R15 2.07962 0.00255 0.00000 0.00384 0.00384 2.08346 R16 4.05491 0.00466 0.00000 0.04423 0.04423 4.09914 R17 2.79596 0.01034 0.00000 0.02049 0.02086 2.81681 R18 2.65278 0.01052 0.00000 0.01466 0.01493 2.66771 R19 2.30250 0.00711 0.00000 0.00552 0.00552 2.30803 R20 2.64455 0.01795 0.00000 0.02758 0.02748 2.67203 R21 2.06106 0.00238 0.00000 0.00448 0.00448 2.06555 R22 2.79446 0.01041 0.00000 0.02072 0.02033 2.81479 R23 2.06134 0.00216 0.00000 0.00358 0.00358 2.06492 R24 2.65153 0.01014 0.00000 0.01591 0.01571 2.66724 R25 2.30243 0.00658 0.00000 0.00520 0.00520 2.30763 A1 2.05757 -0.00095 0.00000 0.00290 0.00281 2.06038 A2 2.08823 0.00152 0.00000 0.01255 0.01217 2.10040 A3 2.11210 -0.00040 0.00000 -0.00576 -0.00621 2.10589 A4 2.05652 -0.00144 0.00000 0.00224 0.00215 2.05867 A5 2.08864 0.00172 0.00000 0.01270 0.01233 2.10097 A6 2.11353 -0.00010 0.00000 -0.00555 -0.00599 2.10754 A7 2.07206 0.00070 0.00000 0.00416 0.00410 2.07616 A8 2.10899 -0.00089 0.00000 -0.00631 -0.00635 2.10264 A9 1.63477 0.00089 0.00000 -0.00016 -0.00009 1.63468 A10 2.01694 0.00054 0.00000 0.00668 0.00672 2.02366 A11 1.76863 -0.00284 0.00000 -0.01505 -0.01509 1.75354 A12 1.69853 0.00104 0.00000 0.00409 0.00413 1.70266 A13 1.97229 0.00091 0.00000 0.00437 0.00423 1.97652 A14 1.93062 -0.00053 0.00000 -0.00444 -0.00439 1.92623 A15 1.87558 -0.00070 0.00000 -0.00659 -0.00658 1.86900 A16 1.92241 -0.00010 0.00000 0.00202 0.00202 1.92443 A17 1.90218 0.00034 0.00000 0.00206 0.00216 1.90434 A18 1.85630 0.00003 0.00000 0.00237 0.00232 1.85862 A19 1.98013 0.00068 0.00000 0.00112 0.00102 1.98115 A20 1.91752 -0.00007 0.00000 0.00285 0.00286 1.92038 A21 1.90241 0.00059 0.00000 0.00447 0.00452 1.90693 A22 1.92254 -0.00044 0.00000 -0.00309 -0.00308 1.91946 A23 1.88294 -0.00062 0.00000 -0.00587 -0.00582 1.87712 A24 1.85356 -0.00019 0.00000 0.00041 0.00037 1.85393 A25 2.09193 0.00084 0.00000 0.00157 0.00157 2.09350 A26 2.10815 -0.00094 0.00000 -0.00486 -0.00492 2.10323 A27 1.61118 0.00075 0.00000 0.00438 0.00441 1.61558 A28 2.00489 0.00043 0.00000 0.00941 0.00936 2.01424 A29 1.75641 -0.00242 0.00000 -0.01615 -0.01616 1.74025 A30 1.71892 0.00079 0.00000 -0.00381 -0.00375 1.71517 A31 1.90556 -0.00145 0.00000 -0.00145 -0.00264 1.90292 A32 2.34929 0.00037 0.00000 0.00694 0.00437 2.35366 A33 2.01792 0.00159 0.00000 0.01075 0.00818 2.02610 A34 1.75853 -0.00066 0.00000 -0.00282 -0.00285 1.75568 A35 1.87945 0.00114 0.00000 0.00323 0.00306 1.88251 A36 1.50567 0.00076 0.00000 0.03551 0.03575 1.54142 A37 1.86672 -0.00053 0.00000 -0.00201 -0.00184 1.86488 A38 2.10539 -0.00008 0.00000 -0.00628 -0.00677 2.09862 A39 2.21522 -0.00001 0.00000 -0.01006 -0.01060 2.20462 A40 1.86431 0.00128 0.00000 0.00228 0.00219 1.86650 A41 1.73236 -0.00197 0.00000 -0.01190 -0.01185 1.72051 A42 1.54894 0.00078 0.00000 0.01930 0.01938 1.56832 A43 1.86706 -0.00005 0.00000 0.00083 0.00076 1.86781 A44 2.21327 -0.00049 0.00000 -0.01034 -0.01037 2.20290 A45 2.10329 0.00040 0.00000 0.00386 0.00390 2.10719 A46 1.90516 -0.00167 0.00000 -0.00319 -0.00352 1.90164 A47 2.35140 0.00033 0.00000 0.00168 0.00170 2.35309 A48 2.02442 0.00141 0.00000 0.00315 0.00317 2.02759 A49 1.87621 0.00365 0.00000 0.00589 0.00648 1.88269 D1 -0.02023 0.00002 0.00000 0.00598 0.00598 -0.01425 D2 2.88802 0.00083 0.00000 0.04914 0.04951 2.93753 D3 -2.92466 -0.00070 0.00000 -0.03786 -0.03822 -2.96288 D4 -0.01640 0.00011 0.00000 0.00530 0.00531 -0.01110 D5 0.61228 -0.00068 0.00000 -0.01052 -0.01047 0.60181 D6 -2.96502 0.00030 0.00000 0.00797 0.00797 -2.95705 D7 -1.19694 0.00154 0.00000 0.00542 0.00547 -1.19146 D8 -2.76989 0.00032 0.00000 0.03658 0.03650 -2.73338 D9 -0.06400 0.00130 0.00000 0.05507 0.05494 -0.00906 D10 1.70408 0.00254 0.00000 0.05251 0.05244 1.75653 D11 -0.63764 0.00103 0.00000 0.01451 0.01450 -0.62315 D12 2.95465 0.00003 0.00000 0.00143 0.00145 2.95611 D13 1.19584 -0.00160 0.00000 -0.00216 -0.00221 1.19363 D14 2.74078 -0.00004 0.00000 -0.03188 -0.03178 2.70901 D15 0.04989 -0.00105 0.00000 -0.04496 -0.04482 0.00507 D16 -1.70891 -0.00267 0.00000 -0.04855 -0.04849 -1.75740 D17 0.67740 -0.00041 0.00000 -0.02926 -0.02920 0.64821 D18 2.84196 -0.00027 0.00000 -0.02676 -0.02677 2.81519 D19 -1.42173 -0.00092 0.00000 -0.03005 -0.03002 -1.45175 D20 -2.89170 0.00018 0.00000 -0.02012 -0.02001 -2.91171 D21 -0.72713 0.00032 0.00000 -0.01762 -0.01759 -0.74472 D22 1.29236 -0.00033 0.00000 -0.02091 -0.02083 1.27153 D23 -1.07864 0.00002 0.00000 -0.02139 -0.02132 -1.09996 D24 1.08592 0.00016 0.00000 -0.01889 -0.01890 1.06702 D25 3.10542 -0.00049 0.00000 -0.02217 -0.02214 3.08327 D26 -2.91966 -0.00042 0.00000 -0.01386 -0.01399 -2.93365 D27 -0.96756 -0.00090 0.00000 -0.01619 -0.01620 -0.98376 D28 1.26066 -0.00046 0.00000 -0.01383 -0.01375 1.24691 D29 -0.82071 0.00001 0.00000 -0.01246 -0.01258 -0.83329 D30 1.13139 -0.00047 0.00000 -0.01479 -0.01479 1.11660 D31 -2.92357 -0.00003 0.00000 -0.01243 -0.01235 -2.93592 D32 1.23874 0.00016 0.00000 -0.00803 -0.00813 1.23061 D33 -3.09235 -0.00032 0.00000 -0.01036 -0.01034 -3.10269 D34 -0.86413 0.00012 0.00000 -0.00800 -0.00790 -0.87202 D35 -0.10499 0.00024 0.00000 0.02259 0.02262 -0.08236 D36 2.05548 0.00010 0.00000 0.02153 0.02152 2.07699 D37 -2.20335 0.00017 0.00000 0.02617 0.02617 -2.17717 D38 -2.27404 0.00034 0.00000 0.02366 0.02371 -2.25033 D39 -0.11358 0.00020 0.00000 0.02260 0.02261 -0.09097 D40 1.91078 0.00027 0.00000 0.02724 0.02726 1.93805 D41 1.97887 0.00016 0.00000 0.01847 0.01850 1.99737 D42 -2.14385 0.00002 0.00000 0.01741 0.01739 -2.12646 D43 -0.11949 0.00009 0.00000 0.02205 0.02205 -0.09744 D44 -0.51919 -0.00012 0.00000 -0.00503 -0.00506 -0.52425 D45 3.03352 -0.00070 0.00000 -0.01918 -0.01928 3.01424 D46 1.20740 -0.00047 0.00000 -0.00925 -0.00927 1.19813 D47 -2.67691 -0.00018 0.00000 -0.00723 -0.00720 -2.68411 D48 0.87580 -0.00076 0.00000 -0.02137 -0.02142 0.85438 D49 -0.95033 -0.00053 0.00000 -0.01145 -0.01141 -0.96173 D50 1.59018 0.00063 0.00000 -0.00278 -0.00278 1.58740 D51 -1.14030 0.00004 0.00000 -0.01693 -0.01700 -1.15730 D52 -2.96642 0.00028 0.00000 -0.00700 -0.00699 -2.97341 D53 1.11064 0.00045 0.00000 -0.02396 -0.02385 1.08679 D54 3.04785 0.00001 0.00000 -0.02700 -0.02696 3.02089 D55 -1.12825 0.00042 0.00000 -0.02052 -0.02055 -1.14880 D56 -1.00066 -0.00021 0.00000 -0.02406 -0.02395 -1.02461 D57 0.93655 -0.00065 0.00000 -0.02710 -0.02707 0.90948 D58 3.04363 -0.00025 0.00000 -0.02062 -0.02065 3.02298 D59 -3.05024 -0.00025 0.00000 -0.02857 -0.02852 -3.07875 D60 -1.11302 -0.00069 0.00000 -0.03161 -0.03164 -1.14466 D61 0.99406 -0.00028 0.00000 -0.02513 -0.02522 0.96884 D62 1.95888 -0.00088 0.00000 -0.03818 -0.03822 1.92067 D63 -0.00298 -0.00168 0.00000 -0.03991 -0.03981 -0.04279 D64 -2.71800 -0.00039 0.00000 0.00075 0.00079 -2.71722 D65 -1.34983 0.00333 0.00000 0.09196 0.09191 -1.25791 D66 2.97150 0.00253 0.00000 0.09024 0.09032 3.06182 D67 0.25647 0.00382 0.00000 0.13089 0.13092 0.38739 D68 0.05476 0.00167 0.00000 0.03060 0.03068 0.08543 D69 -2.95512 -0.00159 0.00000 -0.07184 -0.07185 -3.02697 D70 -0.08275 -0.00015 0.00000 0.02296 0.02297 -0.05978 D71 -1.92482 0.00155 0.00000 0.03503 0.03505 -1.88977 D72 1.68704 0.00171 0.00000 0.04578 0.04568 1.73272 D73 1.79483 -0.00064 0.00000 0.02026 0.02024 1.81507 D74 -0.04724 0.00106 0.00000 0.03233 0.03232 -0.01492 D75 -2.71856 0.00122 0.00000 0.04308 0.04295 -2.67561 D76 -1.80831 -0.00208 0.00000 -0.02232 -0.02212 -1.83043 D77 2.63280 -0.00037 0.00000 -0.01025 -0.01004 2.62277 D78 -0.03852 -0.00022 0.00000 0.00050 0.00059 -0.03793 D79 -1.85204 -0.00085 0.00000 -0.01307 -0.01299 -1.86504 D80 1.36652 -0.00205 0.00000 -0.04174 -0.04169 1.32483 D81 0.08299 -0.00023 0.00000 -0.01498 -0.01499 0.06800 D82 -2.98163 -0.00144 0.00000 -0.04365 -0.04368 -3.02532 D83 2.78994 -0.00066 0.00000 -0.02945 -0.02948 2.76047 D84 -0.27468 -0.00186 0.00000 -0.05812 -0.05817 -0.33285 D85 -0.08433 -0.00102 0.00000 -0.01034 -0.01039 -0.09472 D86 2.99644 -0.00009 0.00000 0.01231 0.01228 3.00872 Item Value Threshold Converged? Maximum Force 0.019496 0.000450 NO RMS Force 0.004099 0.000300 NO Maximum Displacement 0.159225 0.001800 NO RMS Displacement 0.030219 0.001200 NO Predicted change in Energy=-4.010859D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313796 -0.702368 -0.648356 2 6 0 -2.314826 0.696331 -0.674571 3 6 0 -1.376228 1.367135 0.114632 4 6 0 -1.007426 0.794665 1.441163 5 6 0 -0.940531 -0.729157 1.441653 6 6 0 -1.364426 -1.343671 0.150706 7 1 0 -1.220601 2.452116 -0.002563 8 1 0 -0.032609 1.227257 1.796571 9 1 0 0.098524 -1.069079 1.706187 10 1 0 -1.210172 -2.432500 0.071912 11 1 0 -2.914429 -1.272277 -1.372788 12 1 0 -2.907859 1.238219 -1.426184 13 1 0 -1.617254 -1.130298 2.246982 14 1 0 -1.792601 1.129525 2.175925 15 6 0 1.434480 1.098389 -0.190689 16 6 0 0.300157 0.709660 -1.076166 17 6 0 0.276490 -0.703573 -1.115380 18 6 0 1.407364 -1.182070 -0.272268 19 1 0 -0.037743 1.384917 -1.866475 20 1 0 -0.113825 -1.320433 -1.928490 21 8 0 2.033745 -0.069334 0.329096 22 8 0 1.906314 -2.272020 -0.039336 23 8 0 1.948482 2.156981 0.136253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398945 0.000000 3 C 2.396670 1.397779 0.000000 4 C 2.883366 2.489035 1.491114 0.000000 5 C 2.500943 2.898122 2.518980 1.525290 0.000000 6 C 1.396808 2.397072 2.711072 2.522937 1.491261 7 H 3.400425 2.175247 1.102333 2.208377 3.504953 8 H 3.860691 3.405427 2.157266 1.124152 2.185828 9 H 3.390817 3.822164 3.262373 2.183324 1.124793 10 H 2.174886 3.401041 3.803502 3.511488 2.202334 11 H 1.100162 2.173120 3.397790 3.978345 3.480277 12 H 2.173432 1.100115 2.176380 3.468439 3.995678 13 H 3.008535 3.515488 3.292747 2.174102 1.125799 14 H 3.406470 2.930137 2.116307 1.126280 2.172528 15 C 4.183510 3.801721 2.839986 2.952641 3.412498 16 C 3.001598 2.645674 2.158828 2.837947 3.154190 17 C 2.632051 2.978080 2.921000 3.229407 2.831998 18 C 3.770755 4.188668 3.794275 3.560132 2.941983 19 H 3.319788 2.660807 2.390951 3.497021 4.028406 20 H 2.619278 3.237909 3.604307 4.077588 3.520073 21 O 4.500807 4.528097 3.706394 3.351404 3.243373 22 O 4.543571 5.199293 4.903288 4.481776 3.560657 23 O 5.192158 4.578944 3.417312 3.506578 4.287221 6 7 8 9 10 6 C 0.000000 7 H 3.801602 0.000000 8 H 3.330507 2.479615 0.000000 9 H 2.152938 4.130221 2.301852 0.000000 10 H 1.102520 4.885194 4.213659 2.498491 0.000000 11 H 2.174543 4.314820 4.959575 4.312686 2.517491 12 H 3.396311 2.519341 4.318951 4.916677 4.312842 13 H 2.122222 4.248703 2.876115 1.800029 2.567562 14 H 3.225143 2.611942 1.803062 2.937833 4.177812 15 C 3.730158 2.986205 2.473490 3.175032 4.419312 16 C 2.914141 2.549800 2.937900 3.308483 3.670470 17 C 2.169171 3.665790 3.507578 2.850702 2.570800 18 C 2.808530 4.492911 3.486900 2.374892 2.921221 19 H 3.643392 2.451986 3.666441 4.336425 4.438987 20 H 2.426437 4.377930 4.513690 3.649540 2.537770 21 O 3.633638 4.130191 2.846831 2.577004 4.021654 22 O 3.405244 5.665369 4.401694 2.786040 3.122598 23 O 4.819765 3.185822 2.746955 4.036644 5.571766 11 12 13 14 15 11 H 0.000000 12 H 2.511073 0.000000 13 H 3.847799 4.557158 0.000000 14 H 4.429505 3.772374 2.267729 0.000000 15 C 5.092192 4.516847 4.496929 4.001985 0.000000 16 C 3.788089 3.270054 4.255024 3.889990 1.490594 17 C 3.251407 3.742624 3.882505 4.298148 2.333037 18 C 4.460625 5.080401 3.936702 4.645094 2.282079 19 H 3.947117 2.907394 5.073628 4.414267 2.248955 20 H 2.855609 3.821732 4.441961 5.066242 3.356769 21 O 5.369163 5.404642 4.258372 4.414631 1.411691 22 O 5.100700 6.117302 4.352736 5.491799 3.406639 23 O 6.138805 5.183569 5.289221 4.383108 1.221354 16 17 18 19 20 16 C 0.000000 17 C 1.413975 0.000000 18 C 2.334696 1.489521 0.000000 19 H 1.093040 2.241580 3.349516 0.000000 20 H 2.240338 1.092708 2.253050 2.707130 0.000000 21 O 2.363668 2.361507 1.411444 3.350589 3.357678 22 O 3.541917 2.504840 1.221146 4.526697 2.924959 23 O 2.506327 3.541880 3.407193 2.924397 4.539679 21 22 23 21 O 0.000000 22 O 2.236918 0.000000 23 O 2.236278 4.432680 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 2.277749 0.820215 -0.619881 2 6 0 2.340592 -0.574390 -0.710303 3 6 0 1.436153 -1.321657 0.049544 4 6 0 1.048298 -0.827456 1.401859 5 6 0 0.914000 0.690267 1.472491 6 6 0 1.304496 1.381453 0.210098 7 1 0 1.328196 -2.405979 -0.116975 8 1 0 0.095189 -1.318751 1.739397 9 1 0 -0.137894 0.971217 1.754883 10 1 0 1.101832 2.464816 0.181765 11 1 0 2.849315 1.448811 -1.318835 12 1 0 2.953671 -1.054420 -1.487450 13 1 0 1.575891 1.083802 2.293742 14 1 0 1.850806 -1.160374 2.118555 15 6 0 -1.385034 -1.164380 -0.236271 16 6 0 -0.273005 -0.685509 -1.105721 17 6 0 -0.312111 0.727692 -1.080050 18 6 0 -1.459283 1.116374 -0.213103 19 1 0 0.090926 -1.308203 -1.927026 20 1 0 0.046870 1.397856 -1.864921 21 8 0 -2.033087 -0.049454 0.338048 22 8 0 -2.004958 2.171270 0.070851 23 8 0 -1.850195 -2.258620 0.042962 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203964 0.8754379 0.6723905 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 470.1940475508 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.007270 0.005213 0.006377 Ang= 1.26 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) = -0.496785227919E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.002285258 0.003063279 -0.000293231 2 6 0.002539195 -0.002799988 -0.000663311 3 6 -0.001642749 -0.001600184 0.000513949 4 6 0.000341289 -0.001792055 -0.000908235 5 6 -0.000046042 0.001663996 -0.000616418 6 6 -0.001128167 0.001468999 0.000381992 7 1 -0.000010721 -0.000242301 -0.000067070 8 1 -0.000106202 -0.000797122 -0.000650794 9 1 -0.000610284 0.000372895 0.000582028 10 1 0.000193426 0.000231842 -0.000821105 11 1 -0.000363547 0.000244588 0.000967979 12 1 -0.000348592 -0.000277920 0.001027212 13 1 -0.000145680 0.000395188 -0.000168816 14 1 0.000351594 -0.000066153 0.000187981 15 6 0.000644774 -0.000960284 -0.000577438 16 6 -0.000408325 -0.001782602 0.002156634 17 6 -0.000652854 0.001946166 0.003008848 18 6 0.001290260 0.001366800 -0.002394496 19 1 0.000949620 -0.000873817 -0.000780271 20 1 0.001138254 0.000532186 -0.000278436 21 8 0.000083560 0.000432383 -0.002689017 22 8 -0.002182789 0.001660888 0.001437219 23 8 -0.002171280 -0.002186785 0.000644796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003063279 RMS 0.001287516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961744 RMS 0.000790587 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 3 4 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07589 0.00101 0.00315 0.00924 0.01256 Eigenvalues --- 0.01686 0.01715 0.02055 0.02162 0.02359 Eigenvalues --- 0.02575 0.03146 0.03446 0.03758 0.03816 Eigenvalues --- 0.04112 0.05013 0.05129 0.05236 0.05416 Eigenvalues --- 0.06760 0.07097 0.07348 0.07492 0.08281 Eigenvalues --- 0.08694 0.08783 0.09067 0.09791 0.10446 Eigenvalues --- 0.11814 0.13010 0.13025 0.14789 0.15705 Eigenvalues --- 0.15738 0.20083 0.22382 0.24974 0.24988 Eigenvalues --- 0.27768 0.30344 0.30992 0.31074 0.31153 Eigenvalues --- 0.31219 0.31803 0.32153 0.33407 0.33458 Eigenvalues --- 0.33722 0.33766 0.33903 0.34420 0.34470 Eigenvalues --- 0.35405 0.39144 0.41210 0.42972 0.47771 Eigenvalues --- 0.58083 0.94964 0.95732 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D77 D75 1 -0.57942 -0.57053 0.15145 -0.13996 0.13314 R4 R1 R2 D67 D84 1 0.12777 -0.12706 0.12579 0.11809 -0.11410 RFO step: Lambda0=4.620417154D-06 Lambda=-2.89924466D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05648640 RMS(Int)= 0.00358710 Iteration 2 RMS(Cart)= 0.00387966 RMS(Int)= 0.00049152 Iteration 3 RMS(Cart)= 0.00002561 RMS(Int)= 0.00049067 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64362 -0.00396 0.00000 -0.01902 -0.01855 2.62507 R2 2.63959 -0.00196 0.00000 -0.01441 -0.01410 2.62549 R3 2.07901 -0.00057 0.00000 -0.00367 -0.00367 2.07534 R4 2.64142 -0.00213 0.00000 -0.01671 -0.01658 2.62484 R5 2.07892 -0.00065 0.00000 -0.00396 -0.00396 2.07495 R6 2.81780 -0.00125 0.00000 -0.00532 -0.00561 2.81219 R7 2.08311 -0.00023 0.00000 -0.00153 -0.00153 2.08158 R8 4.07959 -0.00075 0.00000 0.03977 0.03968 4.11927 R9 2.88238 -0.00337 0.00000 -0.02308 -0.02325 2.85913 R10 2.12434 -0.00060 0.00000 -0.00303 -0.00303 2.12131 R11 2.12836 -0.00014 0.00000 0.00015 0.00015 2.12851 R12 2.81808 -0.00086 0.00000 -0.00460 -0.00445 2.81362 R13 2.12555 -0.00054 0.00000 -0.00333 -0.00333 2.12222 R14 2.12745 -0.00017 0.00000 0.00018 0.00018 2.12764 R15 2.08346 -0.00014 0.00000 -0.00134 -0.00134 2.08213 R16 4.09914 -0.00066 0.00000 0.04246 0.04238 4.14152 R17 2.81681 -0.00219 0.00000 -0.01512 -0.01489 2.80192 R18 2.66771 -0.00239 0.00000 -0.01380 -0.01376 2.65395 R19 2.30803 -0.00264 0.00000 -0.00619 -0.00619 2.30184 R20 2.67203 -0.00381 0.00000 -0.02398 -0.02418 2.64785 R21 2.06555 -0.00027 0.00000 -0.00237 -0.00237 2.06317 R22 2.81479 -0.00227 0.00000 -0.01565 -0.01582 2.79896 R23 2.06492 -0.00050 0.00000 -0.00340 -0.00340 2.06151 R24 2.66724 -0.00194 0.00000 -0.01138 -0.01158 2.65566 R25 2.30763 -0.00210 0.00000 -0.00491 -0.00491 2.30272 A1 2.06038 0.00025 0.00000 0.00600 0.00559 2.06597 A2 2.10040 -0.00016 0.00000 0.00604 0.00499 2.10539 A3 2.10589 -0.00001 0.00000 0.00090 -0.00018 2.10570 A4 2.05867 0.00007 0.00000 0.00455 0.00409 2.06276 A5 2.10097 -0.00007 0.00000 0.00655 0.00571 2.10668 A6 2.10754 0.00009 0.00000 0.00065 -0.00022 2.10732 A7 2.07616 0.00017 0.00000 0.01881 0.01797 2.09413 A8 2.10264 -0.00003 0.00000 -0.00236 -0.00287 2.09977 A9 1.63468 -0.00023 0.00000 -0.02662 -0.02643 1.60825 A10 2.02366 -0.00007 0.00000 0.00531 0.00512 2.02878 A11 1.75354 0.00015 0.00000 -0.01459 -0.01447 1.73907 A12 1.70266 -0.00009 0.00000 -0.01007 -0.01003 1.69263 A13 1.97652 0.00007 0.00000 0.00919 0.00809 1.98461 A14 1.92623 0.00019 0.00000 0.00174 0.00204 1.92827 A15 1.86900 0.00002 0.00000 0.00414 0.00452 1.87352 A16 1.92443 -0.00023 0.00000 -0.01144 -0.01112 1.91331 A17 1.90434 -0.00019 0.00000 -0.00239 -0.00211 1.90223 A18 1.85862 0.00014 0.00000 -0.00144 -0.00164 1.85697 A19 1.98115 -0.00041 0.00000 0.00064 0.00002 1.98118 A20 1.92038 -0.00009 0.00000 -0.00692 -0.00690 1.91348 A21 1.90693 -0.00011 0.00000 -0.00428 -0.00396 1.90297 A22 1.91946 0.00042 0.00000 0.01256 0.01285 1.93231 A23 1.87712 0.00032 0.00000 0.00169 0.00179 1.87891 A24 1.85393 -0.00010 0.00000 -0.00396 -0.00411 1.84982 A25 2.09350 0.00008 0.00000 0.00353 0.00327 2.09677 A26 2.10323 -0.00010 0.00000 -0.00667 -0.00711 2.09612 A27 1.61558 -0.00027 0.00000 -0.01028 -0.01035 1.60523 A28 2.01424 0.00009 0.00000 0.01945 0.01921 2.03346 A29 1.74025 0.00027 0.00000 -0.00704 -0.00705 1.73320 A30 1.71517 -0.00017 0.00000 -0.02420 -0.02403 1.69114 A31 1.90292 0.00037 0.00000 0.00482 0.00219 1.90510 A32 2.35366 -0.00016 0.00000 0.00020 -0.00154 2.35212 A33 2.02610 -0.00019 0.00000 -0.00149 -0.00321 2.02288 A34 1.75568 -0.00024 0.00000 -0.02194 -0.02136 1.73431 A35 1.88251 -0.00010 0.00000 -0.00339 -0.00421 1.87831 A36 1.54142 0.00041 0.00000 0.04674 0.04707 1.58848 A37 1.86488 0.00009 0.00000 0.00247 0.00207 1.86695 A38 2.09862 0.00011 0.00000 0.00374 0.00379 2.10241 A39 2.20462 -0.00026 0.00000 -0.01970 -0.01966 2.18496 A40 1.86650 -0.00013 0.00000 0.00350 0.00274 1.86924 A41 1.72051 0.00007 0.00000 0.02225 0.02251 1.74302 A42 1.56832 0.00028 0.00000 0.00955 0.00997 1.57829 A43 1.86781 0.00005 0.00000 0.00092 0.00047 1.86828 A44 2.20290 -0.00013 0.00000 -0.01118 -0.01111 2.19179 A45 2.10719 -0.00004 0.00000 -0.00654 -0.00677 2.10043 A46 1.90164 0.00030 0.00000 0.00622 0.00357 1.90520 A47 2.35309 0.00000 0.00000 0.00172 0.00086 2.35395 A48 2.02759 -0.00027 0.00000 -0.00404 -0.00488 2.02270 A49 1.88269 -0.00077 0.00000 -0.00232 -0.00383 1.87886 D1 -0.01425 0.00004 0.00000 0.01424 0.01423 -0.00002 D2 2.93753 0.00054 0.00000 0.08322 0.08342 3.02095 D3 -2.96288 -0.00044 0.00000 -0.06061 -0.06086 -3.02374 D4 -0.01110 0.00006 0.00000 0.00836 0.00833 -0.00277 D5 0.60181 -0.00007 0.00000 -0.02525 -0.02527 0.57654 D6 -2.95705 0.00015 0.00000 0.02423 0.02393 -2.93312 D7 -1.19146 -0.00024 0.00000 -0.01148 -0.01137 -1.20284 D8 -2.73338 0.00040 0.00000 0.05045 0.05043 -2.68295 D9 -0.00906 0.00061 0.00000 0.09992 0.09964 0.09057 D10 1.75653 0.00023 0.00000 0.06422 0.06433 1.82086 D11 -0.62315 0.00016 0.00000 0.04108 0.04127 -0.58187 D12 2.95611 -0.00001 0.00000 -0.01616 -0.01607 2.94003 D13 1.19363 0.00024 0.00000 0.01237 0.01210 1.20573 D14 2.70901 -0.00032 0.00000 -0.02883 -0.02862 2.68039 D15 0.00507 -0.00049 0.00000 -0.08608 -0.08597 -0.08089 D16 -1.75740 -0.00024 0.00000 -0.05754 -0.05779 -1.81519 D17 0.64821 -0.00034 0.00000 -0.08487 -0.08502 0.56319 D18 2.81519 -0.00045 0.00000 -0.09178 -0.09210 2.72309 D19 -1.45175 -0.00017 0.00000 -0.09028 -0.09045 -1.54220 D20 -2.91171 -0.00017 0.00000 -0.03225 -0.03207 -2.94378 D21 -0.74472 -0.00028 0.00000 -0.03917 -0.03915 -0.78388 D22 1.27153 0.00000 0.00000 -0.03766 -0.03751 1.23402 D23 -1.09996 -0.00022 0.00000 -0.05021 -0.04999 -1.14996 D24 1.06702 -0.00032 0.00000 -0.05712 -0.05708 1.00995 D25 3.08327 -0.00004 0.00000 -0.05562 -0.05543 3.02784 D26 -2.93365 -0.00004 0.00000 -0.04626 -0.04620 -2.97985 D27 -0.98376 -0.00007 0.00000 -0.05390 -0.05408 -1.03784 D28 1.24691 -0.00021 0.00000 -0.05774 -0.05745 1.18945 D29 -0.83329 0.00010 0.00000 -0.03619 -0.03633 -0.86962 D30 1.11660 0.00008 0.00000 -0.04383 -0.04421 1.07239 D31 -2.93592 -0.00007 0.00000 -0.04767 -0.04758 -2.98350 D32 1.23061 0.00005 0.00000 -0.03710 -0.03716 1.19345 D33 -3.10269 0.00002 0.00000 -0.04474 -0.04504 3.13545 D34 -0.87202 -0.00012 0.00000 -0.04858 -0.04841 -0.92044 D35 -0.08236 0.00026 0.00000 0.07130 0.07117 -0.01119 D36 2.07699 0.00044 0.00000 0.08295 0.08274 2.15973 D37 -2.17717 0.00020 0.00000 0.07175 0.07166 -2.10551 D38 -2.25033 0.00014 0.00000 0.07104 0.07113 -2.17920 D39 -0.09097 0.00032 0.00000 0.08269 0.08270 -0.00827 D40 1.93805 0.00008 0.00000 0.07149 0.07163 2.00967 D41 1.99737 0.00021 0.00000 0.08073 0.08062 2.07799 D42 -2.12646 0.00039 0.00000 0.09238 0.09218 -2.03428 D43 -0.09744 0.00015 0.00000 0.08118 0.08111 -0.01633 D44 -0.52425 0.00007 0.00000 -0.02050 -0.02055 -0.54480 D45 3.01424 -0.00009 0.00000 -0.06176 -0.06215 2.95209 D46 1.19813 -0.00006 0.00000 -0.03603 -0.03626 1.16187 D47 -2.68411 0.00017 0.00000 -0.02153 -0.02139 -2.70550 D48 0.85438 0.00001 0.00000 -0.06279 -0.06299 0.79139 D49 -0.96173 0.00004 0.00000 -0.03706 -0.03710 -0.99883 D50 1.58740 -0.00010 0.00000 -0.02431 -0.02427 1.56313 D51 -1.15730 -0.00027 0.00000 -0.06557 -0.06587 -1.22317 D52 -2.97341 -0.00024 0.00000 -0.03984 -0.03998 -3.01339 D53 1.08679 -0.00016 0.00000 -0.04864 -0.04863 1.03816 D54 3.02089 -0.00011 0.00000 -0.03814 -0.03853 2.98236 D55 -1.14880 -0.00010 0.00000 -0.04115 -0.04125 -1.19005 D56 -1.02461 -0.00022 0.00000 -0.04884 -0.04868 -1.07329 D57 0.90948 -0.00017 0.00000 -0.03835 -0.03858 0.87090 D58 3.02298 -0.00016 0.00000 -0.04136 -0.04130 2.98168 D59 -3.07875 -0.00034 0.00000 -0.06088 -0.06075 -3.13950 D60 -1.14466 -0.00029 0.00000 -0.05038 -0.05064 -1.19530 D61 0.96884 -0.00027 0.00000 -0.05340 -0.05337 0.91547 D62 1.92067 0.00030 0.00000 0.05240 0.05205 1.97271 D63 -0.04279 0.00047 0.00000 0.06419 0.06453 0.02174 D64 -2.71722 0.00066 0.00000 0.09530 0.09564 -2.62158 D65 -1.25791 0.00056 0.00000 0.18036 0.17989 -1.07802 D66 3.06182 0.00073 0.00000 0.19215 0.19238 -3.02899 D67 0.38739 0.00092 0.00000 0.22326 0.22348 0.61087 D68 0.08543 -0.00057 0.00000 -0.11234 -0.11233 -0.02690 D69 -3.02697 -0.00078 0.00000 -0.21334 -0.21320 3.04302 D70 -0.05978 0.00009 0.00000 0.05889 0.05855 -0.00123 D71 -1.88977 0.00004 0.00000 0.03226 0.03203 -1.85774 D72 1.73272 0.00030 0.00000 0.06910 0.06864 1.80136 D73 1.81507 -0.00018 0.00000 0.03374 0.03359 1.84866 D74 -0.01492 -0.00023 0.00000 0.00710 0.00706 -0.00786 D75 -2.67561 0.00003 0.00000 0.04394 0.04367 -2.63194 D76 -1.83043 -0.00025 0.00000 0.00891 0.00919 -1.82123 D77 2.62277 -0.00030 0.00000 -0.01773 -0.01733 2.60544 D78 -0.03793 -0.00004 0.00000 0.01912 0.01928 -0.01865 D79 -1.86504 0.00001 0.00000 -0.08875 -0.08835 -1.95338 D80 1.32483 -0.00080 0.00000 -0.19667 -0.19632 1.12852 D81 0.06800 -0.00009 0.00000 -0.07616 -0.07643 -0.00843 D82 -3.02532 -0.00090 0.00000 -0.18407 -0.18440 3.07347 D83 2.76047 -0.00036 0.00000 -0.11227 -0.11233 2.64813 D84 -0.33285 -0.00117 0.00000 -0.22018 -0.22030 -0.55315 D85 -0.09472 0.00043 0.00000 0.11665 0.11671 0.02199 D86 3.00872 0.00108 0.00000 0.20204 0.20187 -3.07259 Item Value Threshold Converged? Maximum Force 0.003962 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.322561 0.001800 NO RMS Displacement 0.057062 0.001200 NO Predicted change in Energy=-2.337237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302615 -0.685984 -0.668325 2 6 0 -2.295290 0.703117 -0.672936 3 6 0 -1.371313 1.357041 0.132040 4 6 0 -0.966161 0.761383 1.434201 5 6 0 -0.966288 -0.751598 1.437424 6 6 0 -1.386921 -1.348339 0.139807 7 1 0 -1.202604 2.439594 0.018161 8 1 0 0.045462 1.138967 1.741063 9 1 0 0.048159 -1.128398 1.737623 10 1 0 -1.230224 -2.432725 0.023424 11 1 0 -2.937912 -1.244509 -1.368712 12 1 0 -2.922133 1.264742 -1.378122 13 1 0 -1.679368 -1.117012 2.228393 14 1 0 -1.692474 1.129616 2.212378 15 6 0 1.423156 1.127113 -0.242705 16 6 0 0.297012 0.697229 -1.106092 17 6 0 0.295273 -0.703948 -1.108425 18 6 0 1.425428 -1.140915 -0.256599 19 1 0 -0.040264 1.328188 -1.930793 20 1 0 -0.056917 -1.336888 -1.924162 21 8 0 2.096348 -0.008645 0.236086 22 8 0 1.843354 -2.217803 0.131356 23 8 0 1.817521 2.198187 0.182729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389128 0.000000 3 C 2.383665 1.389005 0.000000 4 C 2.881249 2.491988 1.488147 0.000000 5 C 2.494845 2.887224 2.512853 1.512985 0.000000 6 C 1.389348 2.386243 2.705436 2.510662 1.488906 7 H 3.383863 2.164932 1.101523 2.208499 3.500552 8 H 3.827410 3.390645 2.154939 1.122549 2.165658 9 H 3.392706 3.828445 3.281799 2.166145 1.123032 10 H 2.163248 3.384197 3.793946 3.501764 2.212520 11 H 1.098223 2.165713 3.387410 3.970859 3.464774 12 H 2.166321 1.098017 2.166598 3.462420 3.977217 13 H 2.994194 3.479934 3.257381 2.160503 1.125896 14 H 3.459353 2.978309 2.117233 1.126359 2.160293 15 C 4.165315 3.767189 2.828845 2.941872 3.473015 16 C 2.977076 2.628248 2.179824 2.837747 3.188182 17 C 2.634963 2.980016 2.926420 3.194269 2.841681 18 C 3.778199 4.173432 3.769959 3.492455 2.956618 19 H 3.281608 2.656701 2.455159 3.535779 4.065454 20 H 2.654047 3.276812 3.634949 4.063012 3.531257 21 O 4.541764 4.540860 3.728350 3.377482 3.372674 22 O 4.491661 5.129038 4.807660 4.297246 3.427777 23 O 5.100810 4.458992 3.298297 3.373347 4.245596 6 7 8 9 10 6 C 0.000000 7 H 3.794366 0.000000 8 H 3.286706 2.493530 0.000000 9 H 2.158899 4.153496 2.267370 0.000000 10 H 1.101813 4.872401 4.163490 2.504798 0.000000 11 H 2.166099 4.302014 4.924650 4.310385 2.503218 12 H 3.389569 2.507322 4.307174 4.925202 4.300947 13 H 2.121610 4.214485 2.881314 1.795921 2.606669 14 H 3.244869 2.602039 1.800735 2.890298 4.206599 15 C 3.764401 2.947079 2.415267 3.301461 4.447887 16 C 2.927839 2.559029 2.892179 3.388445 3.661266 17 C 2.191597 3.659875 3.402694 2.888116 2.568441 18 C 2.847713 4.449954 3.330589 2.423624 2.966424 19 H 3.642069 2.526792 3.677727 4.415870 4.402208 20 H 2.455404 4.398526 4.424275 3.669220 2.524004 21 O 3.733257 4.113933 2.790717 2.775525 4.121585 22 O 3.345252 5.566149 4.134184 2.643789 3.082973 23 O 4.779972 3.034224 2.586608 4.076089 5.546122 11 12 13 14 15 11 H 0.000000 12 H 2.509318 0.000000 13 H 3.813051 4.497129 0.000000 14 H 4.473454 3.797632 2.246723 0.000000 15 C 5.090324 4.493290 4.557201 3.966685 0.000000 16 C 3.782069 3.280086 4.279759 3.893232 1.482713 17 C 3.288379 3.781557 3.899254 4.282619 2.318271 18 C 4.504027 5.093750 3.976873 4.579572 2.268072 19 H 3.915490 2.935071 5.095536 4.464873 2.243139 20 H 2.935505 3.908465 4.463676 5.086222 3.330047 21 O 5.426463 5.423313 4.410645 4.422277 1.404412 22 O 5.104705 6.092332 4.244864 5.295087 3.391894 23 O 6.072336 5.076603 5.234836 4.193016 1.218079 16 17 18 19 20 16 C 0.000000 17 C 1.401180 0.000000 18 C 2.318132 1.481148 0.000000 19 H 1.091785 2.217757 3.323800 0.000000 20 H 2.220841 1.090906 2.239758 2.665136 0.000000 21 O 2.353149 2.352664 1.405314 3.323792 3.326777 22 O 3.524183 2.495069 1.218547 4.513814 2.934654 23 O 2.495171 3.522315 3.390626 2.945376 4.522085 21 22 23 21 O 0.000000 22 O 2.226062 0.000000 23 O 2.225016 4.416363 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 2.287680 0.727684 -0.651891 2 6 0 2.301710 -0.661222 -0.672381 3 6 0 1.383946 -1.338405 0.120379 4 6 0 0.963309 -0.764004 1.427172 5 6 0 0.940186 0.748665 1.447650 6 6 0 1.357967 1.366630 0.159077 7 1 0 1.232441 -2.422034 -0.006695 8 1 0 -0.043890 -1.160520 1.724563 9 1 0 -0.081389 1.106428 1.746967 10 1 0 1.185209 2.449756 0.054274 11 1 0 2.917753 1.303867 -1.342626 12 1 0 2.940556 -1.205058 -1.380731 13 1 0 1.643680 1.115841 2.246349 14 1 0 1.691364 -1.129992 2.204781 15 6 0 -1.411853 -1.146971 -0.265917 16 6 0 -0.288220 -0.690024 -1.118611 17 6 0 -0.307987 0.710950 -1.104956 18 6 0 -1.448886 1.120767 -0.253957 19 1 0 0.062748 -1.306239 -1.948729 20 1 0 0.038440 1.358528 -1.911621 21 8 0 -2.104748 -0.027217 0.222368 22 8 0 -1.885199 2.186609 0.144126 23 8 0 -1.791806 -2.228766 0.145265 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2257338 0.8877259 0.6826433 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 471.4989358063 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.013203 0.001815 0.010111 Ang= 1.92 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) = -0.490474219885E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.004650371 -0.009564247 0.001140854 2 6 -0.004604771 0.008833996 0.000650603 3 6 0.002739362 0.004011719 0.000434198 4 6 -0.000479269 0.005201754 0.000811859 5 6 -0.000287483 -0.005489519 0.000005984 6 6 0.002868604 -0.003456052 0.000385476 7 1 0.000127268 0.000743210 0.000897129 8 1 0.000807998 0.001652853 0.000358060 9 1 0.000814746 -0.001612115 -0.000473547 10 1 0.000174640 -0.000414753 0.001331281 11 1 0.000632592 -0.000484698 -0.002313299 12 1 0.000504418 0.000467466 -0.002296666 13 1 -0.000706155 -0.000993188 -0.000277656 14 1 -0.000090125 0.000936558 -0.000031497 15 6 -0.003908777 0.002801490 0.005532166 16 6 -0.000001750 0.005406955 -0.007273410 17 6 -0.001219047 -0.005304329 -0.006231818 18 6 -0.001902730 -0.003935740 0.004977538 19 1 -0.002238078 0.001865210 0.000852010 20 1 -0.002181683 -0.001713039 0.000184891 21 8 0.005243863 -0.000377174 0.002322796 22 8 0.003581272 -0.005974614 -0.000307417 23 8 0.004775478 0.007398257 -0.000679535 ------------------------------------------------------------------- Cartesian Forces: Max 0.009564247 RMS 0.003331190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011409382 RMS 0.002205134 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 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07935 -0.00037 0.00785 0.00941 0.01275 Eigenvalues --- 0.01685 0.02018 0.02149 0.02328 0.02389 Eigenvalues --- 0.02551 0.03163 0.03414 0.03737 0.03839 Eigenvalues --- 0.04008 0.04962 0.05118 0.05247 0.05362 Eigenvalues --- 0.06435 0.07010 0.07414 0.07609 0.08314 Eigenvalues --- 0.08738 0.08929 0.09131 0.09794 0.10568 Eigenvalues --- 0.11911 0.13126 0.13153 0.14975 0.15862 Eigenvalues --- 0.15870 0.20148 0.22341 0.24903 0.24960 Eigenvalues --- 0.27794 0.30356 0.30993 0.31083 0.31154 Eigenvalues --- 0.31221 0.31796 0.32121 0.33442 0.33461 Eigenvalues --- 0.33765 0.33773 0.34316 0.34429 0.34516 Eigenvalues --- 0.35478 0.39168 0.41486 0.42976 0.47817 Eigenvalues --- 0.59524 0.94964 0.96072 Eigenvectors required to have negative eigenvalues: R16 R8 D75 D77 R20 1 0.56634 0.56563 -0.14086 0.14073 -0.13861 R1 R2 R4 D67 D84 1 0.13580 -0.12464 -0.12433 -0.11826 0.11414 RFO step: Lambda0=5.438489895D-05 Lambda=-3.20784342D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10036419 RMS(Int)= 0.00643585 Iteration 2 RMS(Cart)= 0.00678177 RMS(Int)= 0.00114594 Iteration 3 RMS(Cart)= 0.00004497 RMS(Int)= 0.00114501 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62507 0.01141 0.00000 0.01867 0.01922 2.64429 R2 2.62549 0.00391 0.00000 0.01795 0.01834 2.64383 R3 2.07534 0.00136 0.00000 0.00245 0.00245 2.07779 R4 2.62484 0.00475 0.00000 0.01745 0.01760 2.64244 R5 2.07495 0.00143 0.00000 0.00355 0.00355 2.07850 R6 2.81219 0.00164 0.00000 -0.00842 -0.00776 2.80443 R7 2.08158 0.00066 0.00000 0.00231 0.00231 2.08389 R8 4.11927 0.00143 0.00000 -0.06373 -0.06408 4.05519 R9 2.85913 0.00983 0.00000 0.03327 0.03311 2.89224 R10 2.12131 0.00138 0.00000 0.00490 0.00490 2.12621 R11 2.12851 0.00034 0.00000 -0.00106 -0.00106 2.12745 R12 2.81362 0.00024 0.00000 -0.01841 -0.01901 2.79462 R13 2.12222 0.00115 0.00000 0.00012 0.00012 2.12234 R14 2.12764 0.00057 0.00000 0.00336 0.00336 2.13100 R15 2.08213 0.00029 0.00000 -0.00029 -0.00029 2.08184 R16 4.14152 0.00098 0.00000 -0.08948 -0.08937 4.05215 R17 2.80192 0.00720 0.00000 0.02375 0.02388 2.82580 R18 2.65395 0.00733 0.00000 0.02248 0.02258 2.67653 R19 2.30184 0.00781 0.00000 0.01149 0.01149 2.31332 R20 2.64785 0.01114 0.00000 0.04547 0.04484 2.69269 R21 2.06317 0.00113 0.00000 0.00474 0.00474 2.06792 R22 2.79896 0.00752 0.00000 0.02997 0.02983 2.82880 R23 2.06151 0.00156 0.00000 0.00791 0.00791 2.06943 R24 2.65566 0.00688 0.00000 0.02031 0.02023 2.67589 R25 2.30272 0.00641 0.00000 0.00923 0.00923 2.31195 A1 2.06597 -0.00041 0.00000 -0.00467 -0.00587 2.06010 A2 2.10539 0.00008 0.00000 -0.00418 -0.00370 2.10169 A3 2.10570 0.00023 0.00000 0.00677 0.00731 2.11301 A4 2.06276 -0.00033 0.00000 0.00174 0.00022 2.06298 A5 2.10668 0.00000 0.00000 -0.00676 -0.00616 2.10052 A6 2.10732 0.00024 0.00000 0.00166 0.00215 2.10947 A7 2.09413 -0.00049 0.00000 0.00993 0.00864 2.10277 A8 2.09977 0.00031 0.00000 0.01203 0.01252 2.11229 A9 1.60825 0.00031 0.00000 -0.01058 -0.01050 1.59775 A10 2.02878 0.00014 0.00000 -0.01665 -0.01589 2.01289 A11 1.73907 -0.00047 0.00000 -0.01327 -0.01440 1.72468 A12 1.69263 0.00027 0.00000 0.01067 0.01149 1.70412 A13 1.98461 0.00012 0.00000 0.00243 -0.00222 1.98240 A14 1.92827 -0.00067 0.00000 -0.01696 -0.01504 1.91324 A15 1.87352 -0.00046 0.00000 0.00390 0.00475 1.87826 A16 1.91331 0.00060 0.00000 0.01098 0.01163 1.92494 A17 1.90223 0.00063 0.00000 0.01380 0.01583 1.91806 A18 1.85697 -0.00027 0.00000 -0.01511 -0.01590 1.84107 A19 1.98118 0.00112 0.00000 0.00103 -0.00526 1.97592 A20 1.91348 0.00041 0.00000 0.02134 0.02345 1.93693 A21 1.90297 0.00048 0.00000 0.00715 0.00847 1.91144 A22 1.93231 -0.00124 0.00000 -0.00916 -0.00761 1.92470 A23 1.87891 -0.00106 0.00000 -0.02903 -0.02680 1.85211 A24 1.84982 0.00023 0.00000 0.00848 0.00716 1.85698 A25 2.09677 -0.00024 0.00000 -0.02518 -0.02711 2.06966 A26 2.09612 0.00028 0.00000 0.01462 0.01450 2.11062 A27 1.60523 0.00047 0.00000 0.01794 0.01872 1.62395 A28 2.03346 -0.00012 0.00000 -0.00440 -0.00324 2.03021 A29 1.73320 -0.00053 0.00000 0.02740 0.02624 1.75944 A30 1.69114 0.00029 0.00000 -0.00321 -0.00274 1.68840 A31 1.90510 -0.00125 0.00000 -0.00760 -0.00894 1.89616 A32 2.35212 0.00044 0.00000 0.00563 0.00358 2.35569 A33 2.02288 0.00096 0.00000 0.01014 0.00812 2.03101 A34 1.73431 0.00009 0.00000 -0.02419 -0.02371 1.71060 A35 1.87831 0.00007 0.00000 -0.01092 -0.01371 1.86459 A36 1.58848 -0.00077 0.00000 -0.00873 -0.00682 1.58166 A37 1.86695 0.00006 0.00000 0.00264 0.00288 1.86983 A38 2.10241 -0.00034 0.00000 0.00866 0.00775 2.11016 A39 2.18496 0.00062 0.00000 0.01161 0.01140 2.19635 A40 1.86924 0.00042 0.00000 0.01830 0.01558 1.88482 A41 1.74302 0.00004 0.00000 0.02036 0.02218 1.76519 A42 1.57829 -0.00096 0.00000 -0.04772 -0.04707 1.53122 A43 1.86828 -0.00011 0.00000 -0.00416 -0.00480 1.86348 A44 2.19179 0.00058 0.00000 0.01421 0.01516 2.20695 A45 2.10043 -0.00018 0.00000 -0.00253 -0.00276 2.09767 A46 1.90520 -0.00117 0.00000 -0.00590 -0.00746 1.89774 A47 2.35395 0.00027 0.00000 0.00273 0.00095 2.35490 A48 2.02270 0.00098 0.00000 0.00834 0.00664 2.02935 A49 1.87886 0.00245 0.00000 0.01399 0.01420 1.89306 D1 -0.00002 -0.00002 0.00000 0.03968 0.03983 0.03981 D2 3.02095 -0.00094 0.00000 0.00842 0.00873 3.02968 D3 -3.02374 0.00095 0.00000 0.05912 0.05924 -2.96450 D4 -0.00277 0.00003 0.00000 0.02786 0.02815 0.02538 D5 0.57654 0.00005 0.00000 0.03559 0.03492 0.61146 D6 -2.93312 -0.00022 0.00000 -0.01196 -0.01198 -2.94510 D7 -1.20284 0.00043 0.00000 -0.00319 -0.00180 -1.20464 D8 -2.68295 -0.00093 0.00000 0.01538 0.01459 -2.66836 D9 0.09057 -0.00120 0.00000 -0.03217 -0.03230 0.05827 D10 1.82086 -0.00055 0.00000 -0.02340 -0.02213 1.79873 D11 -0.58187 0.00002 0.00000 0.00497 0.00596 -0.57591 D12 2.94003 0.00012 0.00000 -0.00748 -0.00709 2.93294 D13 1.20573 -0.00042 0.00000 -0.01520 -0.01583 1.18990 D14 2.68039 0.00096 0.00000 0.03685 0.03782 2.71821 D15 -0.08089 0.00106 0.00000 0.02440 0.02477 -0.05613 D16 -1.81519 0.00052 0.00000 0.01668 0.01603 -1.79917 D17 0.56319 0.00024 0.00000 -0.12820 -0.12756 0.43563 D18 2.72309 0.00061 0.00000 -0.12508 -0.12549 2.59760 D19 -1.54220 -0.00032 0.00000 -0.14978 -0.14948 -1.69168 D20 -2.94378 0.00018 0.00000 -0.11047 -0.10955 -3.05333 D21 -0.78388 0.00055 0.00000 -0.10735 -0.10748 -0.89136 D22 1.23402 -0.00037 0.00000 -0.13204 -0.13147 1.10255 D23 -1.14996 0.00028 0.00000 -0.11016 -0.10846 -1.25842 D24 1.00995 0.00064 0.00000 -0.10704 -0.10639 0.90355 D25 3.02784 -0.00028 0.00000 -0.13174 -0.13038 2.89746 D26 -2.97985 -0.00021 0.00000 -0.08293 -0.08242 -3.06227 D27 -1.03784 -0.00009 0.00000 -0.09313 -0.09243 -1.13027 D28 1.18945 0.00028 0.00000 -0.08709 -0.08644 1.10302 D29 -0.86962 -0.00071 0.00000 -0.07702 -0.07773 -0.94735 D30 1.07239 -0.00059 0.00000 -0.08721 -0.08774 0.98465 D31 -2.98350 -0.00022 0.00000 -0.08117 -0.08174 -3.06524 D32 1.19345 -0.00061 0.00000 -0.09463 -0.09467 1.09877 D33 3.13545 -0.00049 0.00000 -0.10482 -0.10468 3.03077 D34 -0.92044 -0.00011 0.00000 -0.09878 -0.09869 -1.01912 D35 -0.01119 -0.00006 0.00000 0.19055 0.19109 0.17990 D36 2.15973 -0.00056 0.00000 0.19574 0.19539 2.35512 D37 -2.10551 0.00022 0.00000 0.22172 0.22249 -1.88301 D38 -2.17920 0.00026 0.00000 0.20256 0.20350 -1.97569 D39 -0.00827 -0.00024 0.00000 0.20774 0.20780 0.19952 D40 2.00967 0.00054 0.00000 0.23372 0.23490 2.24458 D41 2.07799 -0.00012 0.00000 0.20675 0.20695 2.28493 D42 -2.03428 -0.00061 0.00000 0.21194 0.21124 -1.82304 D43 -0.01633 0.00017 0.00000 0.23792 0.23835 0.22202 D44 -0.54480 -0.00036 0.00000 -0.15832 -0.15759 -0.70239 D45 2.95209 -0.00019 0.00000 -0.11653 -0.11678 2.83531 D46 1.16187 -0.00020 0.00000 -0.12661 -0.12709 1.03478 D47 -2.70550 -0.00078 0.00000 -0.18017 -0.17873 -2.88423 D48 0.79139 -0.00060 0.00000 -0.13838 -0.13792 0.65348 D49 -0.99883 -0.00061 0.00000 -0.14845 -0.14822 -1.14705 D50 1.56313 0.00021 0.00000 -0.16887 -0.16844 1.39469 D51 -1.22317 0.00039 0.00000 -0.12708 -0.12763 -1.35079 D52 -3.01339 0.00038 0.00000 -0.13716 -0.13793 3.13186 D53 1.03816 0.00030 0.00000 -0.09385 -0.09336 0.94480 D54 2.98236 0.00032 0.00000 -0.08464 -0.08439 2.89797 D55 -1.19005 -0.00005 0.00000 -0.09482 -0.09488 -1.28493 D56 -1.07329 0.00052 0.00000 -0.07569 -0.07390 -1.14719 D57 0.87090 0.00054 0.00000 -0.06648 -0.06493 0.80598 D58 2.98168 0.00017 0.00000 -0.07666 -0.07542 2.90626 D59 -3.13950 0.00069 0.00000 -0.07650 -0.07587 3.06781 D60 -1.19530 0.00072 0.00000 -0.06729 -0.06690 -1.26220 D61 0.91547 0.00034 0.00000 -0.07748 -0.07739 0.83808 D62 1.97271 0.00052 0.00000 -0.03191 -0.03430 1.93841 D63 0.02174 0.00039 0.00000 -0.01129 -0.01106 0.01068 D64 -2.62158 -0.00041 0.00000 -0.05500 -0.05522 -2.67680 D65 -1.07802 -0.00162 0.00000 -0.15258 -0.15446 -1.23248 D66 -3.02899 -0.00174 0.00000 -0.13195 -0.13122 3.12297 D67 0.61087 -0.00255 0.00000 -0.17567 -0.17538 0.43549 D68 -0.02690 -0.00073 0.00000 -0.03588 -0.03671 -0.06361 D69 3.04302 0.00095 0.00000 0.05926 0.05810 3.10112 D70 -0.00123 0.00005 0.00000 0.11021 0.11147 0.11024 D71 -1.85774 -0.00012 0.00000 0.08154 0.08200 -1.77574 D72 1.80136 -0.00059 0.00000 0.06881 0.06896 1.87032 D73 1.84866 0.00021 0.00000 0.07962 0.08054 1.92920 D74 -0.00786 0.00004 0.00000 0.05095 0.05107 0.04322 D75 -2.63194 -0.00044 0.00000 0.03822 0.03803 -2.59391 D76 -1.82123 0.00070 0.00000 0.12471 0.12599 -1.69525 D77 2.60544 0.00053 0.00000 0.09604 0.09652 2.70195 D78 -0.01865 0.00005 0.00000 0.08331 0.08347 0.06483 D79 -1.95338 -0.00091 0.00000 -0.10179 -0.09950 -2.05288 D80 1.12852 0.00079 0.00000 0.01495 0.01662 1.14514 D81 -0.00843 -0.00047 0.00000 -0.07502 -0.07506 -0.08349 D82 3.07347 0.00123 0.00000 0.04172 0.04107 3.11454 D83 2.64813 0.00024 0.00000 -0.05709 -0.05656 2.59157 D84 -0.55315 0.00194 0.00000 0.05965 0.05956 -0.49359 D85 0.02199 0.00075 0.00000 0.06777 0.06878 0.09077 D86 -3.07259 -0.00058 0.00000 -0.02407 -0.02279 -3.09537 Item Value Threshold Converged? Maximum Force 0.011409 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.401290 0.001800 NO RMS Displacement 0.101366 0.001200 NO Predicted change in Energy=-2.720934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.302394 -0.678594 -0.697804 2 6 0 -2.293713 0.719670 -0.644755 3 6 0 -1.340764 1.344272 0.165835 4 6 0 -0.887765 0.703624 1.425494 5 6 0 -1.045727 -0.818705 1.429454 6 6 0 -1.387769 -1.372659 0.101623 7 1 0 -1.159840 2.429901 0.097082 8 1 0 0.182327 0.985403 1.629085 9 1 0 -0.124235 -1.317507 1.833669 10 1 0 -1.223473 -2.453546 -0.033830 11 1 0 -2.917902 -1.203624 -1.442407 12 1 0 -2.921147 1.305829 -1.332152 13 1 0 -1.891721 -1.107912 2.116699 14 1 0 -1.482603 1.152733 2.269234 15 6 0 1.397978 1.218177 -0.301843 16 6 0 0.255081 0.707160 -1.119592 17 6 0 0.294932 -0.715669 -1.053766 18 6 0 1.428209 -1.074366 -0.143912 19 1 0 -0.155820 1.299256 -1.943037 20 1 0 -0.025155 -1.412358 -1.835688 21 8 0 2.107912 0.111730 0.225268 22 8 0 1.895469 -2.121464 0.282744 23 8 0 1.839351 2.327063 -0.029586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399297 0.000000 3 C 2.400540 1.398319 0.000000 4 C 2.901740 2.502574 1.484041 0.000000 5 C 2.474686 2.868171 2.522350 1.530508 0.000000 6 C 1.399053 2.399095 2.718096 2.512686 1.478848 7 H 3.405879 2.181944 1.102747 2.195162 3.513072 8 H 3.789081 3.372201 2.142357 1.125143 2.191524 9 H 3.400139 3.872894 3.368483 2.198762 1.123095 10 H 2.180686 3.404107 3.804872 3.494289 2.201250 11 H 1.099519 2.173689 3.400821 3.997988 3.449752 12 H 2.173289 1.099895 2.177855 3.478779 3.956931 13 H 2.876525 3.335758 3.181608 2.183427 1.127675 14 H 3.581778 3.055613 2.116859 1.125801 2.186929 15 C 4.176993 3.740946 2.781246 2.910856 3.621874 16 C 2.939200 2.592678 2.145916 2.789906 3.243147 17 C 2.621867 2.988072 2.899360 3.091909 2.823892 18 C 3.792206 4.161984 3.689575 3.314819 2.942993 19 H 3.173369 2.567498 2.419393 3.498218 4.080612 20 H 2.649340 3.333200 3.651839 3.982058 3.472051 21 O 4.574655 4.527785 3.662794 3.281001 3.501602 22 O 4.545921 5.146022 4.743226 4.127153 3.415078 23 O 5.160866 4.477093 3.334246 3.491415 4.510913 6 7 8 9 10 6 C 0.000000 7 H 3.809388 0.000000 8 H 3.218509 2.497002 0.000000 9 H 2.144655 4.258083 2.332215 0.000000 10 H 1.101661 4.885616 4.070373 2.446725 0.000000 11 H 2.180346 4.320105 4.882349 4.306997 2.533276 12 H 3.403124 2.531491 4.301529 4.972628 4.324423 13 H 2.093941 4.138915 2.986873 1.802233 2.623369 14 H 3.329435 2.540389 1.791586 2.852537 4.286783 15 C 3.825651 2.858295 2.293572 3.647908 4.519445 16 C 2.918214 2.539711 2.763682 3.600681 3.654458 17 C 2.144305 3.651770 3.178682 2.979126 2.523101 18 C 2.842358 4.363022 2.989714 2.525872 2.990931 19 H 3.582942 2.539390 3.601792 4.594775 4.343787 20 H 2.368854 4.448153 4.218644 3.671919 2.401401 21 O 3.799801 4.008560 2.538087 3.100347 4.212588 22 O 3.372412 5.484916 3.794748 2.670378 3.152506 23 O 4.911157 3.003626 2.701290 4.539854 5.677599 11 12 13 14 15 11 H 0.000000 12 H 2.511876 0.000000 13 H 3.705327 4.333640 0.000000 14 H 4.624801 3.881085 2.302425 0.000000 15 C 5.078664 4.441178 4.699165 3.861666 0.000000 16 C 3.717947 3.239137 4.286820 3.834347 1.495348 17 C 3.272835 3.808821 3.871325 4.206291 2.349864 18 C 4.537784 5.098444 4.016644 4.388174 2.298175 19 H 3.760870 2.832006 5.028844 4.418716 2.261500 20 H 2.926812 4.003606 4.381566 5.055119 3.361205 21 O 5.456199 5.398413 4.589347 4.260667 1.416361 22 O 5.194913 6.128132 4.328219 5.106650 3.426724 23 O 6.090425 5.040033 5.506949 4.207018 1.224158 16 17 18 19 20 16 C 0.000000 17 C 1.424909 0.000000 18 C 2.345638 1.496935 0.000000 19 H 1.094294 2.248090 3.373438 0.000000 20 H 2.254703 1.095094 2.255794 2.716882 0.000000 21 O 2.365622 2.367998 1.416020 3.352051 3.334719 22 O 3.557883 2.514803 1.223430 4.567627 2.946079 23 O 2.514380 3.562639 3.428094 2.949303 4.552104 21 22 23 21 O 0.000000 22 O 2.244012 0.000000 23 O 2.246058 4.459831 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 2.352864 0.449052 -0.731701 2 6 0 2.226478 -0.934306 -0.563245 3 6 0 1.221755 -1.407439 0.286445 4 6 0 0.820129 -0.628503 1.484081 5 6 0 1.105513 0.870336 1.363699 6 6 0 1.497238 1.281250 -0.001838 7 1 0 0.950419 -2.476106 0.305895 8 1 0 -0.270523 -0.801986 1.699323 9 1 0 0.227911 1.476286 1.715810 10 1 0 1.424844 2.357030 -0.227925 11 1 0 3.012757 0.856987 -1.510849 12 1 0 2.804640 -1.626033 -1.193333 13 1 0 1.970587 1.144115 2.033285 14 1 0 1.372351 -1.053874 2.368128 15 6 0 -1.495151 -1.092451 -0.218068 16 6 0 -0.310680 -0.748570 -1.063550 17 6 0 -0.230975 0.673138 -1.116074 18 6 0 -1.333035 1.199768 -0.250662 19 1 0 0.051660 -1.439442 -1.830939 20 1 0 0.149098 1.273097 -1.949636 21 8 0 -2.111255 0.109471 0.208403 22 8 0 -1.711988 2.314119 0.083099 23 8 0 -2.029078 -2.134055 0.140463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191616 0.8860189 0.6742690 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 470.6236126339 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998492 0.035638 0.002012 0.041704 Ang= 6.29 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) = -0.480850038451E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 -0.003699649 0.007542611 0.000429257 2 6 -0.003484244 -0.007518502 0.000930587 3 6 0.004023631 -0.001632632 -0.007529153 4 6 -0.000221256 -0.005845442 0.006060706 5 6 0.000640834 0.006846138 0.007728867 6 6 0.003265508 0.000953759 -0.010917144 7 1 -0.001731633 0.000359114 -0.000463850 8 1 -0.000592699 -0.001472512 0.002136226 9 1 0.001134891 0.002235608 0.000021717 10 1 -0.001595590 -0.000763443 0.000198833 11 1 0.000775999 0.000138943 0.000033415 12 1 0.000910968 -0.000090379 0.000016862 13 1 0.000989181 0.001693052 0.001718172 14 1 -0.000984712 -0.002180293 0.000333909 15 6 0.003639036 -0.004800902 -0.006355172 16 6 0.002428419 -0.006101310 0.007171227 17 6 -0.000042342 0.006138345 0.008905276 18 6 0.003729568 0.004570934 -0.008507070 19 1 0.003138349 -0.001322774 -0.000139898 20 1 0.002708026 0.002535150 -0.000504008 21 8 -0.007674071 0.000368456 0.001507384 22 8 -0.003748152 0.007827350 -0.001436452 23 8 -0.003610063 -0.009481273 -0.001339691 ------------------------------------------------------------------- Cartesian Forces: Max 0.010917144 RMS 0.004209990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012173921 RMS 0.002640031 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 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07954 -0.00021 0.00765 0.00956 0.01291 Eigenvalues --- 0.01701 0.02007 0.02152 0.02328 0.02492 Eigenvalues --- 0.02589 0.03137 0.03415 0.03748 0.03846 Eigenvalues --- 0.04034 0.04998 0.05103 0.05248 0.05388 Eigenvalues --- 0.06538 0.07101 0.07410 0.07571 0.08275 Eigenvalues --- 0.08727 0.08953 0.09039 0.09828 0.10475 Eigenvalues --- 0.11888 0.13050 0.13112 0.14923 0.15803 Eigenvalues --- 0.15832 0.20035 0.22365 0.24965 0.24995 Eigenvalues --- 0.27801 0.30291 0.30993 0.31082 0.31154 Eigenvalues --- 0.31221 0.31826 0.32073 0.33445 0.33462 Eigenvalues --- 0.33765 0.33774 0.34390 0.34442 0.34664 Eigenvalues --- 0.35471 0.39155 0.41652 0.42992 0.47890 Eigenvalues --- 0.59689 0.94964 0.96243 Eigenvectors required to have negative eigenvalues: R16 R8 D75 R20 D77 1 0.56898 0.56451 -0.14604 -0.13817 0.13629 R1 R2 R4 D83 D14 1 0.13597 -0.12538 -0.12396 0.11530 0.11341 RFO step: Lambda0=1.848124160D-04 Lambda=-4.18811722D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08131775 RMS(Int)= 0.00315650 Iteration 2 RMS(Cart)= 0.00390401 RMS(Int)= 0.00069994 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00069991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64429 -0.00878 0.00000 -0.00464 -0.00419 2.64010 R2 2.64383 0.00095 0.00000 -0.00756 -0.00726 2.63657 R3 2.07779 -0.00052 0.00000 -0.00002 -0.00002 2.07777 R4 2.64244 0.00082 0.00000 -0.00590 -0.00578 2.63666 R5 2.07850 -0.00058 0.00000 -0.00070 -0.00070 2.07780 R6 2.80443 0.00668 0.00000 0.01149 0.01169 2.81612 R7 2.08389 0.00010 0.00000 -0.00082 -0.00082 2.08307 R8 4.05519 0.00135 0.00000 0.04284 0.04252 4.09771 R9 2.89224 -0.01006 0.00000 -0.01450 -0.01451 2.87773 R10 2.12621 -0.00055 0.00000 -0.00183 -0.00183 2.12438 R11 2.12745 -0.00010 0.00000 0.00097 0.00097 2.12842 R12 2.79462 0.00937 0.00000 0.02021 0.02003 2.81464 R13 2.12234 -0.00005 0.00000 0.00172 0.00172 2.12406 R14 2.13100 -0.00013 0.00000 -0.00190 -0.00190 2.12910 R15 2.08184 0.00049 0.00000 0.00096 0.00096 2.08279 R16 4.05215 -0.00035 0.00000 0.04806 0.04813 4.10028 R17 2.82580 -0.00897 0.00000 -0.01309 -0.01298 2.81282 R18 2.67653 -0.00916 0.00000 -0.01178 -0.01174 2.66480 R19 2.31332 -0.01019 0.00000 -0.00649 -0.00649 2.30683 R20 2.69269 -0.01217 0.00000 -0.02593 -0.02636 2.66633 R21 2.06792 -0.00179 0.00000 -0.00311 -0.00311 2.06481 R22 2.82880 -0.00881 0.00000 -0.01562 -0.01571 2.81309 R23 2.06943 -0.00204 0.00000 -0.00459 -0.00459 2.06484 R24 2.67589 -0.00874 0.00000 -0.01087 -0.01096 2.66493 R25 2.31195 -0.00863 0.00000 -0.00532 -0.00532 2.30662 A1 2.06010 -0.00056 0.00000 0.00176 0.00096 2.06106 A2 2.10169 0.00043 0.00000 0.00053 0.00075 2.10244 A3 2.11301 0.00002 0.00000 -0.00503 -0.00470 2.10831 A4 2.06298 0.00019 0.00000 -0.00037 -0.00130 2.06169 A5 2.10052 0.00009 0.00000 0.00113 0.00159 2.10211 A6 2.10947 -0.00038 0.00000 -0.00225 -0.00186 2.10761 A7 2.10277 0.00066 0.00000 -0.00947 -0.01056 2.09221 A8 2.11229 -0.00087 0.00000 -0.00871 -0.00848 2.10381 A9 1.59775 -0.00030 0.00000 0.01623 0.01626 1.61401 A10 2.01289 -0.00032 0.00000 0.00796 0.00841 2.02130 A11 1.72468 0.00142 0.00000 0.01674 0.01604 1.74072 A12 1.70412 0.00039 0.00000 -0.00488 -0.00431 1.69981 A13 1.98240 -0.00091 0.00000 0.00243 -0.00076 1.98163 A14 1.91324 0.00153 0.00000 0.01017 0.01146 1.92470 A15 1.87826 0.00164 0.00000 -0.00437 -0.00375 1.87452 A16 1.92494 -0.00122 0.00000 -0.00561 -0.00502 1.91993 A17 1.91806 -0.00088 0.00000 -0.01228 -0.01104 1.90702 A18 1.84107 -0.00003 0.00000 0.01027 0.00976 1.85084 A19 1.97592 -0.00108 0.00000 0.00835 0.00474 1.98066 A20 1.93693 -0.00161 0.00000 -0.01560 -0.01439 1.92254 A21 1.91144 -0.00066 0.00000 -0.00679 -0.00608 1.90536 A22 1.92470 0.00197 0.00000 0.00012 0.00104 1.92574 A23 1.85211 0.00146 0.00000 0.01746 0.01877 1.87088 A24 1.85698 0.00010 0.00000 -0.00283 -0.00350 1.85348 A25 2.06966 0.00031 0.00000 0.01849 0.01754 2.08720 A26 2.11062 -0.00058 0.00000 -0.00781 -0.00764 2.10297 A27 1.62395 0.00006 0.00000 -0.00677 -0.00643 1.61752 A28 2.03021 -0.00022 0.00000 -0.00642 -0.00560 2.02461 A29 1.75944 0.00086 0.00000 -0.01231 -0.01314 1.74629 A30 1.68840 0.00030 0.00000 0.00829 0.00865 1.69705 A31 1.89616 0.00253 0.00000 0.00715 0.00678 1.90294 A32 2.35569 -0.00046 0.00000 -0.00142 -0.00136 2.35433 A33 2.03101 -0.00204 0.00000 -0.00516 -0.00510 2.02591 A34 1.71060 0.00119 0.00000 0.02442 0.02500 1.73560 A35 1.86459 0.00010 0.00000 0.01181 0.00980 1.87440 A36 1.58166 0.00050 0.00000 -0.01258 -0.01146 1.57021 A37 1.86983 -0.00051 0.00000 -0.00204 -0.00223 1.86761 A38 2.11016 -0.00002 0.00000 -0.00712 -0.00731 2.10285 A39 2.19635 -0.00030 0.00000 -0.00108 -0.00085 2.19551 A40 1.88482 0.00068 0.00000 -0.00682 -0.00865 1.87617 A41 1.76519 0.00106 0.00000 -0.01984 -0.01857 1.74662 A42 1.53122 0.00026 0.00000 0.02620 0.02670 1.55792 A43 1.86348 -0.00056 0.00000 0.00407 0.00349 1.86697 A44 2.20695 -0.00063 0.00000 -0.00877 -0.00813 2.19881 A45 2.09767 0.00023 0.00000 0.00310 0.00312 2.10079 A46 1.89774 0.00241 0.00000 0.00619 0.00540 1.90314 A47 2.35490 -0.00030 0.00000 -0.00072 -0.00064 2.35427 A48 2.02935 -0.00205 0.00000 -0.00376 -0.00366 2.02568 A49 1.89306 -0.00366 0.00000 -0.00850 -0.00925 1.88382 D1 0.03981 -0.00037 0.00000 -0.03350 -0.03328 0.00653 D2 3.02968 -0.00114 0.00000 -0.04471 -0.04461 2.98507 D3 -2.96450 0.00052 0.00000 -0.01074 -0.01038 -2.97488 D4 0.02538 -0.00025 0.00000 -0.02195 -0.02172 0.00366 D5 0.61146 0.00143 0.00000 -0.00994 -0.01023 0.60123 D6 -2.94510 0.00004 0.00000 0.00028 0.00046 -2.94463 D7 -1.20464 0.00034 0.00000 0.00463 0.00551 -1.19913 D8 -2.66836 0.00057 0.00000 -0.03239 -0.03275 -2.70111 D9 0.05827 -0.00082 0.00000 -0.02217 -0.02206 0.03621 D10 1.79873 -0.00052 0.00000 -0.01782 -0.01702 1.78171 D11 -0.57591 -0.00191 0.00000 -0.02079 -0.02016 -0.59607 D12 2.93294 -0.00018 0.00000 0.01035 0.01036 2.94330 D13 1.18990 -0.00034 0.00000 0.00725 0.00668 1.19658 D14 2.71821 -0.00118 0.00000 -0.00983 -0.00910 2.70911 D15 -0.05613 0.00055 0.00000 0.02131 0.02143 -0.03470 D16 -1.79917 0.00039 0.00000 0.01821 0.01774 -1.78143 D17 0.43563 0.00154 0.00000 0.11614 0.11627 0.55189 D18 2.59760 0.00045 0.00000 0.11834 0.11795 2.71554 D19 -1.69168 0.00207 0.00000 0.13326 0.13333 -1.55835 D20 -3.05333 -0.00023 0.00000 0.08358 0.08396 -2.96937 D21 -0.89136 -0.00132 0.00000 0.08578 0.08564 -0.80572 D22 1.10255 0.00030 0.00000 0.10070 0.10102 1.20357 D23 -1.25842 0.00087 0.00000 0.08887 0.08985 -1.16857 D24 0.90355 -0.00022 0.00000 0.09107 0.09153 0.99508 D25 2.89746 0.00140 0.00000 0.10599 0.10691 3.00438 D26 -3.06227 -0.00008 0.00000 0.06858 0.06886 -2.99341 D27 -1.13027 -0.00015 0.00000 0.07871 0.07893 -1.05134 D28 1.10302 -0.00026 0.00000 0.07556 0.07591 1.17893 D29 -0.94735 0.00071 0.00000 0.06423 0.06373 -0.88362 D30 0.98465 0.00064 0.00000 0.07435 0.07380 1.05845 D31 -3.06524 0.00053 0.00000 0.07121 0.07078 -2.99446 D32 1.09877 0.00081 0.00000 0.07516 0.07514 1.17391 D33 3.03077 0.00073 0.00000 0.08528 0.08521 3.11598 D34 -1.01912 0.00063 0.00000 0.08214 0.08219 -0.93693 D35 0.17990 -0.00080 0.00000 -0.15208 -0.15166 0.02824 D36 2.35512 -0.00027 0.00000 -0.15781 -0.15796 2.19716 D37 -1.88301 -0.00151 0.00000 -0.17473 -0.17421 -2.05723 D38 -1.97569 -0.00121 0.00000 -0.16291 -0.16230 -2.13800 D39 0.19952 -0.00067 0.00000 -0.16865 -0.16860 0.03092 D40 2.24458 -0.00191 0.00000 -0.18556 -0.18486 2.05972 D41 2.28493 0.00005 0.00000 -0.16491 -0.16482 2.12011 D42 -1.82304 0.00059 0.00000 -0.17065 -0.17112 -1.99416 D43 0.22202 -0.00065 0.00000 -0.18756 -0.18737 0.03464 D44 -0.70239 -0.00114 0.00000 0.10811 0.10842 -0.59397 D45 2.83531 0.00028 0.00000 0.09903 0.09900 2.93431 D46 1.03478 -0.00047 0.00000 0.09823 0.09791 1.13269 D47 -2.88423 0.00026 0.00000 0.12236 0.12307 -2.76115 D48 0.65348 0.00167 0.00000 0.11329 0.11365 0.76713 D49 -1.14705 0.00092 0.00000 0.11249 0.11256 -1.03449 D50 1.39469 -0.00162 0.00000 0.11618 0.11639 1.51108 D51 -1.35079 -0.00020 0.00000 0.10711 0.10697 -1.24383 D52 3.13186 -0.00095 0.00000 0.10631 0.10587 -3.04545 D53 0.94480 0.00012 0.00000 0.07821 0.07851 1.02331 D54 2.89797 0.00019 0.00000 0.07186 0.07173 2.96970 D55 -1.28493 0.00056 0.00000 0.07902 0.07882 -1.20611 D56 -1.14719 -0.00036 0.00000 0.06293 0.06418 -1.08301 D57 0.80598 -0.00029 0.00000 0.05657 0.05739 0.86337 D58 2.90626 0.00007 0.00000 0.06373 0.06449 2.97075 D59 3.06781 -0.00042 0.00000 0.07024 0.07078 3.13859 D60 -1.26220 -0.00035 0.00000 0.06388 0.06400 -1.19821 D61 0.83808 0.00002 0.00000 0.07104 0.07109 0.90917 D62 1.93841 -0.00096 0.00000 0.02119 0.01953 1.95794 D63 0.01068 -0.00139 0.00000 -0.00033 -0.00017 0.01052 D64 -2.67680 0.00036 0.00000 0.01991 0.01972 -2.65708 D65 -1.23248 0.00045 0.00000 0.04725 0.04594 -1.18654 D66 3.12297 0.00001 0.00000 0.02573 0.02624 -3.13397 D67 0.43549 0.00177 0.00000 0.04597 0.04613 0.48162 D68 -0.06361 0.00244 0.00000 0.04310 0.04253 -0.02108 D69 3.10112 0.00132 0.00000 0.02250 0.02168 3.12280 D70 0.11024 0.00001 0.00000 -0.09424 -0.09362 0.01662 D71 -1.77574 -0.00124 0.00000 -0.07066 -0.07052 -1.84626 D72 1.87032 0.00061 0.00000 -0.06909 -0.06908 1.80124 D73 1.92920 0.00118 0.00000 -0.06310 -0.06257 1.86663 D74 0.04322 -0.00007 0.00000 -0.03952 -0.03946 0.00375 D75 -2.59391 0.00178 0.00000 -0.03795 -0.03802 -2.63194 D76 -1.69525 -0.00060 0.00000 -0.08666 -0.08600 -1.78125 D77 2.70195 -0.00184 0.00000 -0.06308 -0.06290 2.63905 D78 0.06483 0.00001 0.00000 -0.06152 -0.06146 0.00337 D79 -2.05288 0.00039 0.00000 0.08091 0.08249 -1.97040 D80 1.14514 -0.00118 0.00000 0.04030 0.04151 1.18665 D81 -0.08349 0.00138 0.00000 0.06667 0.06663 -0.01685 D82 3.11454 -0.00019 0.00000 0.02606 0.02565 3.14019 D83 2.59157 -0.00062 0.00000 0.06107 0.06137 2.65294 D84 -0.49359 -0.00218 0.00000 0.02046 0.02039 -0.47320 D85 0.09077 -0.00246 0.00000 -0.06802 -0.06734 0.02343 D86 -3.09537 -0.00120 0.00000 -0.03592 -0.03498 -3.13035 Item Value Threshold Converged? Maximum Force 0.012174 0.000450 NO RMS Force 0.002640 0.000300 NO Maximum Displacement 0.346415 0.001800 NO RMS Displacement 0.081185 0.001200 NO Predicted change in Energy=-2.271867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309852 -0.690023 -0.671178 2 6 0 -2.304966 0.707024 -0.663116 3 6 0 -1.366653 1.356869 0.139395 4 6 0 -0.958196 0.754770 1.439939 5 6 0 -0.987035 -0.767786 1.441002 6 6 0 -1.381094 -1.354859 0.130082 7 1 0 -1.199478 2.441814 0.039209 8 1 0 0.063202 1.120259 1.734772 9 1 0 0.009032 -1.173757 1.767228 10 1 0 -1.221855 -2.439800 0.019097 11 1 0 -2.920647 -1.241088 -1.400685 12 1 0 -2.914645 1.270422 -1.384107 13 1 0 -1.736289 -1.123083 2.203740 14 1 0 -1.665918 1.140386 2.226712 15 6 0 1.422955 1.147654 -0.249160 16 6 0 0.286802 0.703991 -1.102325 17 6 0 0.290005 -0.706935 -1.092839 18 6 0 1.425241 -1.133043 -0.229319 19 1 0 -0.075366 1.336764 -1.916156 20 1 0 -0.065677 -1.355154 -1.897342 21 8 0 2.096712 0.012248 0.246247 22 8 0 1.882259 -2.208191 0.124353 23 8 0 1.872695 2.229931 0.092265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397079 0.000000 3 C 2.395082 1.395261 0.000000 4 C 2.893305 2.497781 1.490226 0.000000 5 C 2.493430 2.887788 2.520407 1.522830 0.000000 6 C 1.395212 2.394591 2.711783 2.518949 1.489445 7 H 3.397938 2.173675 1.102312 2.205987 3.508802 8 H 3.833680 3.395416 2.155389 1.124172 2.180370 9 H 3.399566 3.846882 3.308538 2.182171 1.124005 10 H 2.173002 3.397211 3.801334 3.506221 2.207393 11 H 1.099510 2.172143 3.396486 3.987957 3.469589 12 H 2.171955 1.099525 2.173663 3.474022 3.981358 13 H 2.963388 3.448413 3.247817 2.171441 1.126671 14 H 3.487523 2.991203 2.119745 1.126313 2.172405 15 C 4.181986 3.776627 2.824298 2.945725 3.511924 16 C 2.978552 2.628721 2.168417 2.831202 3.202702 17 C 2.633883 2.986271 2.919281 3.179552 2.838112 18 C 3.787139 4.181921 3.759027 3.468578 2.956765 19 H 3.263550 2.633970 2.427574 3.518732 4.065806 20 H 2.642385 3.284860 3.632617 4.047940 3.512612 21 O 4.555508 4.548013 3.716762 3.362841 3.397850 22 O 4.528963 5.162504 4.823413 4.310232 3.470041 23 O 5.157778 4.510288 3.355269 3.465006 4.357000 6 7 8 9 10 6 C 0.000000 7 H 3.802101 0.000000 8 H 3.284392 2.493152 0.000000 9 H 2.155341 4.185559 2.294885 0.000000 10 H 1.102167 4.881707 4.155590 2.484736 0.000000 11 H 2.174032 4.312712 4.930558 4.315463 2.517655 12 H 3.396565 2.517894 4.314804 4.944979 4.312803 13 H 2.116587 4.204980 2.913878 1.799794 2.602124 14 H 3.271579 2.587751 1.797850 2.893413 4.229479 15 C 3.777445 2.938565 2.405341 3.384368 4.465066 16 C 2.922254 2.555808 2.876177 3.440557 3.662930 17 C 2.169773 3.662610 3.374235 2.911503 2.554397 18 C 2.837937 4.443069 3.284839 2.448163 2.962506 19 H 3.624479 2.511616 3.659966 4.458380 4.395688 20 H 2.416769 4.410522 4.397332 3.669818 2.487156 21 O 3.738664 4.100064 2.752917 2.842252 4.132436 22 O 3.373082 5.579149 4.120801 2.697790 3.114522 23 O 4.841414 3.079928 2.683927 4.226563 5.602498 11 12 13 14 15 11 H 0.000000 12 H 2.511571 0.000000 13 H 3.795854 4.471022 0.000000 14 H 4.517053 3.822859 2.264680 0.000000 15 C 5.089103 4.485304 4.599325 3.958678 0.000000 16 C 3.762987 3.263358 4.284993 3.884076 1.488480 17 C 3.269307 3.776845 3.891848 4.272897 2.331281 18 C 4.502278 5.093603 3.989379 4.555856 2.280785 19 H 3.873842 2.889461 5.077702 4.442046 2.249356 20 H 2.900092 3.908155 4.434375 5.079007 3.346129 21 O 5.427441 5.418003 4.451141 4.399127 1.410150 22 O 5.131173 6.114450 4.312216 5.312480 3.407664 23 O 6.103523 5.100878 5.359645 4.273728 1.220721 16 17 18 19 20 16 C 0.000000 17 C 1.410962 0.000000 18 C 2.330854 1.488622 0.000000 19 H 1.092651 2.233394 3.346219 0.000000 20 H 2.235257 1.092668 2.248215 2.692000 0.000000 21 O 2.360706 2.361052 1.410223 3.338899 3.337767 22 O 3.539920 2.504117 1.220612 4.534609 2.934175 23 O 2.504116 3.540418 3.407818 2.937081 4.535268 21 22 23 21 O 0.000000 22 O 2.234099 0.000000 23 O 2.234281 4.438249 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 2.312206 0.669842 -0.679107 2 6 0 2.296678 -0.726989 -0.657921 3 6 0 1.354183 -1.362096 0.151459 4 6 0 0.951532 -0.744719 1.446640 5 6 0 0.991977 0.777516 1.433379 6 6 0 1.389285 1.349237 0.116668 7 1 0 1.178650 -2.446626 0.061610 8 1 0 -0.072349 -1.099620 1.745765 9 1 0 -0.000665 1.194120 1.756630 10 1 0 1.238218 2.434272 -0.004366 11 1 0 2.926507 1.209359 -1.414278 12 1 0 2.901377 -1.301765 -1.374110 13 1 0 1.744624 1.134228 2.192106 14 1 0 1.657022 -1.128323 2.236395 15 6 0 -1.434108 -1.135256 -0.236659 16 6 0 -0.295397 -0.708302 -1.094924 17 6 0 -0.287836 0.702635 -1.098686 18 6 0 -1.418991 1.145478 -0.238236 19 1 0 0.061183 -1.351429 -1.903085 20 1 0 0.072031 1.340542 -1.909546 21 8 0 -2.098732 0.009858 0.248639 22 8 0 -1.867473 2.227355 0.105714 23 8 0 -1.891768 -2.210817 0.115299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196990 0.8794543 0.6744523 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 470.3778713057 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999116 -0.027943 -0.003015 -0.031253 Ang= -4.82 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) = -0.503172933944E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.000270320 0.000652490 0.000801832 2 6 -0.000109944 -0.000557756 0.000889599 3 6 0.000635872 -0.000795114 -0.000605648 4 6 -0.000215526 -0.000300427 0.000000409 5 6 -0.000184217 0.000359306 0.000209780 6 6 0.000404622 0.000512835 -0.000990192 7 1 -0.000300748 0.000010765 0.000099476 8 1 0.000003258 -0.000005402 -0.000143070 9 1 0.000154056 0.000275725 -0.000474988 10 1 -0.000252915 -0.000054759 0.000273160 11 1 0.000257193 0.000107787 -0.000108311 12 1 0.000235716 -0.000070990 -0.000103546 13 1 0.000129229 0.000185779 -0.000080679 14 1 -0.000180409 -0.000313660 -0.000225000 15 6 0.000812918 -0.000412887 -0.000776635 16 6 0.000058008 -0.000410696 0.000536527 17 6 -0.000361222 0.000189320 0.001131327 18 6 0.001102745 0.000504891 -0.001421378 19 1 0.000097341 0.000162310 0.000147074 20 1 0.000204150 0.000074063 -0.000084970 21 8 -0.001805306 0.000018036 0.001136916 22 8 -0.000329044 0.000254370 0.000113948 23 8 -0.000085457 -0.000385984 -0.000325633 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805306 RMS 0.000515592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976706 RMS 0.000239696 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 1 2 3 4 6 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07467 0.00010 0.00742 0.00943 0.01311 Eigenvalues --- 0.01604 0.01950 0.02155 0.02344 0.02553 Eigenvalues --- 0.02785 0.03163 0.03391 0.03739 0.03851 Eigenvalues --- 0.04075 0.04992 0.05119 0.05237 0.05387 Eigenvalues --- 0.06490 0.07060 0.07396 0.07546 0.08305 Eigenvalues --- 0.08733 0.08976 0.09047 0.09770 0.10500 Eigenvalues --- 0.11864 0.13093 0.13125 0.14890 0.15748 Eigenvalues --- 0.15780 0.20115 0.22404 0.25000 0.25009 Eigenvalues --- 0.27835 0.30365 0.30993 0.31086 0.31154 Eigenvalues --- 0.31223 0.31816 0.32177 0.33448 0.33466 Eigenvalues --- 0.33765 0.33776 0.34404 0.34449 0.34793 Eigenvalues --- 0.35631 0.39161 0.41751 0.42992 0.47743 Eigenvalues --- 0.60649 0.94964 0.96454 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57370 0.56774 -0.14636 -0.14195 0.13405 R2 R4 R1 D83 D14 1 -0.12945 -0.12941 0.12680 0.11715 0.11179 RFO step: Lambda0=2.608174803D-06 Lambda=-2.22689896D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02870358 RMS(Int)= 0.00040226 Iteration 2 RMS(Cart)= 0.00048876 RMS(Int)= 0.00008707 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64010 -0.00081 0.00000 -0.00116 -0.00108 2.63902 R2 2.63657 -0.00045 0.00000 -0.00210 -0.00206 2.63451 R3 2.07777 -0.00013 0.00000 -0.00012 -0.00012 2.07765 R4 2.63666 -0.00058 0.00000 -0.00193 -0.00190 2.63476 R5 2.07780 -0.00010 0.00000 -0.00016 -0.00016 2.07764 R6 2.81612 -0.00058 0.00000 -0.00388 -0.00388 2.81224 R7 2.08307 -0.00004 0.00000 -0.00024 -0.00024 2.08283 R8 4.09771 -0.00021 0.00000 -0.00368 -0.00370 4.09402 R9 2.87773 -0.00098 0.00000 -0.00092 -0.00095 2.87679 R10 2.12438 -0.00004 0.00000 -0.00041 -0.00041 2.12397 R11 2.12842 -0.00015 0.00000 -0.00048 -0.00048 2.12795 R12 2.81464 -0.00033 0.00000 -0.00279 -0.00280 2.81184 R13 2.12406 -0.00010 0.00000 -0.00005 -0.00005 2.12402 R14 2.12910 -0.00020 0.00000 -0.00160 -0.00160 2.12750 R15 2.08279 -0.00001 0.00000 0.00013 0.00013 2.08292 R16 4.10028 -0.00043 0.00000 0.00490 0.00488 4.10516 R17 2.81282 -0.00054 0.00000 0.00129 0.00131 2.81413 R18 2.66480 -0.00065 0.00000 0.00009 0.00011 2.66490 R19 2.30683 -0.00046 0.00000 0.00039 0.00039 2.30722 R20 2.66633 -0.00079 0.00000 0.00113 0.00107 2.66740 R21 2.06481 -0.00005 0.00000 0.00057 0.00057 2.06538 R22 2.81309 -0.00059 0.00000 -0.00032 -0.00034 2.81275 R23 2.06484 -0.00005 0.00000 0.00015 0.00015 2.06499 R24 2.66493 -0.00062 0.00000 0.00018 0.00017 2.66511 R25 2.30662 -0.00031 0.00000 0.00050 0.00050 2.30712 A1 2.06106 -0.00001 0.00000 0.00120 0.00109 2.06215 A2 2.10244 -0.00002 0.00000 -0.00112 -0.00108 2.10136 A3 2.10831 0.00001 0.00000 -0.00096 -0.00092 2.10739 A4 2.06169 0.00009 0.00000 -0.00023 -0.00034 2.06135 A5 2.10211 -0.00005 0.00000 -0.00039 -0.00034 2.10177 A6 2.10761 -0.00006 0.00000 0.00026 0.00032 2.10793 A7 2.09221 -0.00009 0.00000 -0.00496 -0.00506 2.08715 A8 2.10381 0.00002 0.00000 0.00024 0.00026 2.10407 A9 1.61401 0.00032 0.00000 0.00820 0.00819 1.62219 A10 2.02130 0.00000 0.00000 0.00134 0.00139 2.02268 A11 1.74072 -0.00024 0.00000 0.00063 0.00055 1.74127 A12 1.69981 0.00009 0.00000 -0.00027 -0.00020 1.69961 A13 1.98163 0.00004 0.00000 -0.00010 -0.00048 1.98116 A14 1.92470 -0.00015 0.00000 -0.00201 -0.00190 1.92279 A15 1.87452 0.00009 0.00000 -0.00350 -0.00338 1.87113 A16 1.91993 0.00006 0.00000 0.00214 0.00224 1.92217 A17 1.90702 -0.00018 0.00000 -0.00155 -0.00144 1.90558 A18 1.85084 0.00014 0.00000 0.00526 0.00521 1.85604 A19 1.98066 0.00004 0.00000 0.00188 0.00149 1.98214 A20 1.92254 -0.00003 0.00000 -0.00179 -0.00170 1.92084 A21 1.90536 -0.00015 0.00000 0.00083 0.00097 1.90633 A22 1.92574 -0.00009 0.00000 -0.00369 -0.00356 1.92219 A23 1.87088 0.00007 0.00000 0.00267 0.00277 1.87365 A24 1.85348 0.00017 0.00000 0.00019 0.00013 1.85362 A25 2.08720 -0.00014 0.00000 0.00470 0.00458 2.09178 A26 2.10297 0.00011 0.00000 0.00071 0.00075 2.10372 A27 1.61752 0.00035 0.00000 -0.00193 -0.00193 1.61560 A28 2.02461 -0.00001 0.00000 -0.00352 -0.00344 2.02117 A29 1.74629 -0.00030 0.00000 -0.00835 -0.00842 1.73787 A30 1.69705 0.00006 0.00000 0.00558 0.00563 1.70268 A31 1.90294 -0.00001 0.00000 -0.00039 -0.00053 1.90241 A32 2.35433 -0.00006 0.00000 -0.00051 -0.00044 2.35389 A33 2.02591 0.00007 0.00000 0.00091 0.00097 2.02688 A34 1.73560 -0.00004 0.00000 0.00490 0.00502 1.74062 A35 1.87440 -0.00008 0.00000 0.00383 0.00358 1.87798 A36 1.57021 0.00014 0.00000 -0.00844 -0.00834 1.56187 A37 1.86761 0.00002 0.00000 -0.00068 -0.00075 1.86686 A38 2.10285 -0.00001 0.00000 -0.00138 -0.00137 2.10148 A39 2.19551 -0.00003 0.00000 0.00242 0.00248 2.19799 A40 1.87617 0.00005 0.00000 -0.00400 -0.00427 1.87190 A41 1.74662 -0.00009 0.00000 -0.01125 -0.01109 1.73553 A42 1.55792 0.00012 0.00000 0.00681 0.00690 1.56482 A43 1.86697 0.00001 0.00000 0.00118 0.00106 1.86804 A44 2.19881 -0.00010 0.00000 0.00034 0.00042 2.19923 A45 2.10079 0.00004 0.00000 0.00209 0.00212 2.10291 A46 1.90314 0.00001 0.00000 -0.00069 -0.00096 1.90219 A47 2.35427 -0.00006 0.00000 -0.00051 -0.00046 2.35381 A48 2.02568 0.00006 0.00000 0.00145 0.00150 2.02718 A49 1.88382 -0.00001 0.00000 0.00156 0.00131 1.88513 D1 0.00653 -0.00005 0.00000 -0.01065 -0.01065 -0.00412 D2 2.98507 -0.00017 0.00000 -0.01305 -0.01307 2.97199 D3 -2.97488 0.00012 0.00000 -0.00438 -0.00437 -2.97925 D4 0.00366 0.00000 0.00000 -0.00678 -0.00679 -0.00313 D5 0.60123 0.00004 0.00000 -0.00647 -0.00652 0.59471 D6 -2.94463 -0.00009 0.00000 -0.00192 -0.00192 -2.94655 D7 -1.19913 0.00021 0.00000 0.00354 0.00362 -1.19550 D8 -2.70111 -0.00014 0.00000 -0.01278 -0.01284 -2.71395 D9 0.03621 -0.00026 0.00000 -0.00823 -0.00824 0.02797 D10 1.78171 0.00004 0.00000 -0.00276 -0.00270 1.77902 D11 -0.59607 -0.00006 0.00000 -0.00419 -0.00414 -0.60021 D12 2.94330 0.00013 0.00000 0.00528 0.00527 2.94857 D13 1.19658 -0.00016 0.00000 0.00059 0.00048 1.19706 D14 2.70911 0.00006 0.00000 -0.00171 -0.00164 2.70747 D15 -0.03470 0.00025 0.00000 0.00776 0.00776 -0.02694 D16 -1.78143 -0.00004 0.00000 0.00307 0.00298 -1.77845 D17 0.55189 0.00011 0.00000 0.03694 0.03692 0.58882 D18 2.71554 0.00010 0.00000 0.03813 0.03805 2.75360 D19 -1.55835 0.00024 0.00000 0.04139 0.04136 -1.51698 D20 -2.96937 -0.00007 0.00000 0.02774 0.02778 -2.94159 D21 -0.80572 -0.00008 0.00000 0.02894 0.02891 -0.77681 D22 1.20357 0.00007 0.00000 0.03219 0.03222 1.23579 D23 -1.16857 -0.00010 0.00000 0.02816 0.02825 -1.14032 D24 0.99508 -0.00010 0.00000 0.02935 0.02938 1.02446 D25 3.00438 0.00004 0.00000 0.03261 0.03269 3.03707 D26 -2.99341 0.00019 0.00000 0.02867 0.02874 -2.96467 D27 -1.05134 0.00017 0.00000 0.03104 0.03105 -1.02029 D28 1.17893 0.00017 0.00000 0.03123 0.03128 1.21021 D29 -0.88362 0.00013 0.00000 0.02553 0.02550 -0.85811 D30 1.05845 0.00011 0.00000 0.02790 0.02781 1.08626 D31 -2.99446 0.00012 0.00000 0.02809 0.02804 -2.96642 D32 1.17391 0.00010 0.00000 0.02700 0.02703 1.20094 D33 3.11598 0.00008 0.00000 0.02937 0.02934 -3.13787 D34 -0.93693 0.00008 0.00000 0.02956 0.02956 -0.90737 D35 0.02824 -0.00008 0.00000 -0.05083 -0.05085 -0.02261 D36 2.19716 -0.00019 0.00000 -0.05569 -0.05575 2.14141 D37 -2.05723 -0.00010 0.00000 -0.05600 -0.05600 -2.11323 D38 -2.13800 0.00004 0.00000 -0.04976 -0.04973 -2.18772 D39 0.03092 -0.00007 0.00000 -0.05463 -0.05463 -0.02371 D40 2.05972 0.00003 0.00000 -0.05493 -0.05488 2.00484 D41 2.12011 -0.00007 0.00000 -0.05643 -0.05646 2.06366 D42 -1.99416 -0.00018 0.00000 -0.06130 -0.06136 -2.05552 D43 0.03464 -0.00008 0.00000 -0.06160 -0.06161 -0.02696 D44 -0.59397 0.00002 0.00000 0.03919 0.03918 -0.55479 D45 2.93431 0.00011 0.00000 0.03399 0.03395 2.96826 D46 1.13269 0.00021 0.00000 0.03314 0.03303 1.16572 D47 -2.76115 0.00010 0.00000 0.04302 0.04308 -2.71807 D48 0.76713 0.00019 0.00000 0.03782 0.03785 0.80498 D49 -1.03449 0.00029 0.00000 0.03698 0.03692 -0.99757 D50 1.51108 -0.00009 0.00000 0.04322 0.04323 1.55431 D51 -1.24383 0.00000 0.00000 0.03802 0.03800 -1.20583 D52 -3.04545 0.00010 0.00000 0.03718 0.03707 -3.00837 D53 1.02331 -0.00017 0.00000 0.02790 0.02789 1.05121 D54 2.96970 -0.00018 0.00000 0.02333 0.02327 2.99297 D55 -1.20611 -0.00012 0.00000 0.02580 0.02575 -1.18036 D56 -1.08301 -0.00006 0.00000 0.02485 0.02494 -1.05807 D57 0.86337 -0.00007 0.00000 0.02028 0.02032 0.88369 D58 2.97075 -0.00001 0.00000 0.02275 0.02280 2.99355 D59 3.13859 0.00001 0.00000 0.02901 0.02906 -3.11554 D60 -1.19821 0.00000 0.00000 0.02445 0.02443 -1.17378 D61 0.90917 0.00006 0.00000 0.02691 0.02691 0.93608 D62 1.95794 -0.00052 0.00000 -0.00406 -0.00426 1.95368 D63 0.01052 -0.00042 0.00000 -0.00996 -0.00992 0.00059 D64 -2.65708 -0.00037 0.00000 -0.01137 -0.01137 -2.66846 D65 -1.18654 -0.00010 0.00000 0.00281 0.00265 -1.18390 D66 -3.13397 -0.00001 0.00000 -0.00309 -0.00302 -3.13699 D67 0.48162 0.00004 0.00000 -0.00450 -0.00447 0.47715 D68 -0.02108 0.00067 0.00000 0.03112 0.03107 0.01000 D69 3.12280 0.00034 0.00000 0.02570 0.02562 -3.13476 D70 0.01662 0.00000 0.00000 -0.03470 -0.03468 -0.01806 D71 -1.84626 0.00008 0.00000 -0.02086 -0.02089 -1.86715 D72 1.80124 0.00015 0.00000 -0.02876 -0.02880 1.77244 D73 1.86663 -0.00007 0.00000 -0.02791 -0.02787 1.83876 D74 0.00375 0.00001 0.00000 -0.01408 -0.01408 -0.01033 D75 -2.63194 0.00008 0.00000 -0.02197 -0.02199 -2.65393 D76 -1.78125 -0.00011 0.00000 -0.02781 -0.02774 -1.80899 D77 2.63905 -0.00003 0.00000 -0.01397 -0.01395 2.62510 D78 0.00337 0.00004 0.00000 -0.02186 -0.02186 -0.01850 D79 -1.97040 0.00038 0.00000 0.04226 0.04244 -1.92795 D80 1.18665 -0.00019 0.00000 0.02133 0.02149 1.20814 D81 -0.01685 0.00040 0.00000 0.03376 0.03371 0.01686 D82 3.14019 -0.00017 0.00000 0.01282 0.01275 -3.13024 D83 2.65294 0.00028 0.00000 0.04053 0.04053 2.69347 D84 -0.47320 -0.00028 0.00000 0.01959 0.01957 -0.45363 D85 0.02343 -0.00066 0.00000 -0.03994 -0.03989 -0.01646 D86 -3.13035 -0.00021 0.00000 -0.02344 -0.02335 3.12948 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.122344 0.001800 NO RMS Displacement 0.028715 0.001200 NO Predicted change in Energy=-1.190914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310880 -0.694884 -0.660580 2 6 0 -2.308015 0.701598 -0.668971 3 6 0 -1.372761 1.361334 0.127271 4 6 0 -0.975376 0.772497 1.434943 5 6 0 -0.960526 -0.749760 1.436115 6 6 0 -1.375525 -1.349789 0.139284 7 1 0 -1.210023 2.446002 0.018518 8 1 0 0.027933 1.169399 1.749773 9 1 0 0.058021 -1.125076 1.727720 10 1 0 -1.217231 -2.436141 0.040753 11 1 0 -2.922936 -1.254318 -1.382524 12 1 0 -2.915365 1.255193 -1.399331 13 1 0 -1.671548 -1.126813 2.223363 14 1 0 -1.714926 1.135875 2.202430 15 6 0 1.424760 1.125878 -0.219395 16 6 0 0.293632 0.706242 -1.092375 17 6 0 0.284617 -0.705204 -1.104729 18 6 0 1.418136 -1.155874 -0.251798 19 1 0 -0.053564 1.356979 -1.898934 20 1 0 -0.085342 -1.338186 -1.915010 21 8 0 2.073995 -0.024081 0.275346 22 8 0 1.872286 -2.241278 0.074066 23 8 0 1.881867 2.198819 0.141880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396510 0.000000 3 C 2.393493 1.394257 0.000000 4 C 2.885827 2.491468 1.488171 0.000000 5 C 2.494514 2.890252 2.517883 1.522330 0.000000 6 C 1.394121 2.393952 2.711152 2.518521 1.487962 7 H 3.396796 2.172826 1.102186 2.204981 3.504957 8 H 3.841276 3.394969 2.152045 1.123957 2.181423 9 H 3.391274 3.831318 3.284937 2.180461 1.123981 10 H 2.172536 3.396899 3.801644 3.506796 2.203818 11 H 1.099446 2.170919 3.394725 3.979835 3.471363 12 H 2.171165 1.099439 2.172879 3.468381 3.985096 13 H 2.985370 3.480484 3.267071 2.171091 1.125824 14 H 3.450169 2.964000 2.115230 1.126061 2.170709 15 C 4.179093 3.783615 2.828735 2.936387 3.456634 16 C 2.988826 2.635880 2.166460 2.828800 3.175865 17 C 2.633244 2.981730 2.921524 3.197048 2.829886 18 C 3.779573 4.184308 3.777451 3.506082 2.944828 19 H 3.292284 2.650450 2.417810 3.508004 4.047651 20 H 2.634473 3.263986 3.621570 4.058242 3.513151 21 O 4.533549 4.540965 3.717719 3.358254 3.329011 22 O 4.519946 5.165998 4.848915 4.363943 3.479170 23 O 5.157187 4.522639 3.360684 3.445322 4.295155 6 7 8 9 10 6 C 0.000000 7 H 3.801317 0.000000 8 H 3.302980 2.481833 0.000000 9 H 2.151436 4.157151 2.294778 0.000000 10 H 1.102236 4.882199 4.179845 2.488176 0.000000 11 H 2.172440 4.311538 4.938959 4.310038 2.516317 12 H 3.394758 2.517243 4.311290 4.927997 4.310852 13 H 2.116774 4.223666 2.895706 1.799187 2.585446 14 H 3.248121 2.596312 1.800995 2.912145 4.204741 15 C 3.754887 2.956588 2.414672 3.275061 4.442497 16 C 2.920674 2.553787 2.891870 3.370783 3.666232 17 C 2.172355 3.664114 3.424646 2.872352 2.561995 18 C 2.827559 4.466968 3.368359 2.401948 2.944458 19 H 3.637102 2.489979 3.654434 4.396097 4.416363 20 H 2.425867 4.395852 4.442009 3.651773 2.512307 21 O 3.698000 4.117287 2.790107 2.717670 4.087204 22 O 3.368572 5.610197 4.224020 2.696671 3.095835 23 O 4.816972 3.104207 2.661220 4.109693 5.576512 11 12 13 14 15 11 H 0.000000 12 H 2.509579 0.000000 13 H 3.818985 4.510537 0.000000 14 H 4.474841 3.798417 2.263200 0.000000 15 C 5.091234 4.499518 4.541894 3.965220 0.000000 16 C 3.778134 3.270051 4.268037 3.882606 1.489174 17 C 3.266051 3.764284 3.883365 4.280776 2.331653 18 C 4.486996 5.090119 3.958966 4.592540 2.281992 19 H 3.913930 2.906866 5.077443 4.430598 2.249378 20 H 2.888341 3.873058 4.436987 5.072458 3.350691 21 O 5.406601 5.416161 4.363471 4.406254 1.410206 22 O 5.107827 6.108831 4.291884 5.366860 3.409419 23 O 6.110162 5.126324 5.293312 4.279327 1.220929 16 17 18 19 20 16 C 0.000000 17 C 1.411529 0.000000 18 C 2.332071 1.488442 0.000000 19 H 1.092950 2.235559 3.345651 0.000000 20 H 2.236076 1.092745 2.249434 2.695400 0.000000 21 O 2.360874 2.360172 1.410315 3.340857 3.344737 22 O 3.541272 2.503951 1.220877 4.533109 2.933309 23 O 2.504727 3.540987 3.409397 2.935900 4.539946 21 22 23 21 O 0.000000 22 O 2.235433 0.000000 23 O 2.235176 4.440625 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 2.296178 0.742958 -0.642711 2 6 0 2.318166 -0.653003 -0.675090 3 6 0 1.392500 -1.342833 0.106722 4 6 0 0.980944 -0.783745 1.423041 5 6 0 0.939029 0.737763 1.450306 6 6 0 1.347027 1.367305 0.165299 7 1 0 1.249386 -2.428181 -0.021158 8 1 0 -0.016052 -1.203735 1.727811 9 1 0 -0.086865 1.089885 1.745067 10 1 0 1.169730 2.452216 0.084933 11 1 0 2.900268 1.325508 -1.352988 12 1 0 2.937363 -1.183082 -1.412910 13 1 0 1.640965 1.113743 2.246173 14 1 0 1.724625 -1.147123 2.186527 15 6 0 -1.407755 -1.151068 -0.244758 16 6 0 -0.281758 -0.696471 -1.106796 17 6 0 -0.297802 0.714917 -1.094882 18 6 0 -1.441606 1.130663 -0.237953 19 1 0 0.079274 -1.326960 -1.923301 20 1 0 0.063176 1.368222 -1.892991 21 8 0 -2.078755 -0.021491 0.267587 22 8 0 -1.915918 2.202071 0.105054 23 8 0 -1.846753 -2.238007 0.096581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200464 0.8824311 0.6757979 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 470.6587284299 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.010046 0.001250 -0.010254 Ang= -1.65 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) = -0.503788104165E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-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 -0.000475372 -0.000053448 -0.000104074 2 6 -0.000529421 -0.000017725 -0.000282304 3 6 0.000297582 0.000422766 -0.000984147 4 6 0.000210066 -0.000415597 0.001023923 5 6 0.000308332 0.000485585 0.001141914 6 6 0.000298653 -0.000392751 -0.001212908 7 1 -0.000210858 0.000132041 0.000034177 8 1 0.000045641 -0.000228041 0.000272606 9 1 0.000131270 0.000091655 0.000332317 10 1 -0.000135046 -0.000103055 -0.000105912 11 1 0.000019201 -0.000016348 -0.000095136 12 1 0.000013550 -0.000022109 -0.000073062 13 1 -0.000222992 0.000130039 0.000225518 14 1 0.000022114 -0.000065174 0.000289376 15 6 -0.000099825 -0.000563664 -0.000094876 16 6 0.000381166 -0.000998978 0.000197179 17 6 0.000411369 0.001020237 0.000046381 18 6 -0.000544767 0.000543191 0.000452029 19 1 0.000115732 -0.000182386 0.000144714 20 1 0.000304819 0.000203681 0.000034036 21 8 -0.000114981 0.000055061 -0.000301234 22 8 -0.000094147 0.000968764 -0.000426732 23 8 -0.000132087 -0.000993743 -0.000513784 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212908 RMS 0.000438633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001641517 RMS 0.000323878 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 1 2 3 4 5 6 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07459 0.00157 0.00662 0.00921 0.01343 Eigenvalues --- 0.01471 0.01841 0.02156 0.02381 0.02552 Eigenvalues --- 0.02873 0.03172 0.03323 0.03744 0.03882 Eigenvalues --- 0.04117 0.04996 0.05123 0.05268 0.05413 Eigenvalues --- 0.06550 0.07072 0.07358 0.07534 0.08312 Eigenvalues --- 0.08731 0.08977 0.09098 0.09800 0.10541 Eigenvalues --- 0.11846 0.13076 0.13105 0.14873 0.15691 Eigenvalues --- 0.15767 0.20117 0.22452 0.25003 0.25011 Eigenvalues --- 0.27807 0.30370 0.30993 0.31091 0.31155 Eigenvalues --- 0.31225 0.31821 0.32215 0.33449 0.33470 Eigenvalues --- 0.33765 0.33776 0.34407 0.34453 0.34908 Eigenvalues --- 0.35899 0.39166 0.41995 0.42999 0.47732 Eigenvalues --- 0.61126 0.94964 0.96578 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57424 0.56832 -0.15435 -0.14093 0.13662 R4 R2 R1 D83 D67 1 -0.12753 -0.12747 0.12322 0.11798 -0.11503 RFO step: Lambda0=1.004566573D-07 Lambda=-1.10901619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01510130 RMS(Int)= 0.00011043 Iteration 2 RMS(Cart)= 0.00013568 RMS(Int)= 0.00002179 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63902 -0.00006 0.00000 -0.00006 -0.00003 2.63899 R2 2.63451 0.00036 0.00000 0.00142 0.00143 2.63594 R3 2.07765 0.00006 0.00000 0.00009 0.00009 2.07775 R4 2.63476 0.00053 0.00000 0.00116 0.00118 2.63594 R5 2.07764 0.00003 0.00000 0.00012 0.00012 2.07776 R6 2.81224 0.00162 0.00000 0.00529 0.00529 2.81753 R7 2.08283 0.00010 0.00000 0.00037 0.00037 2.08320 R8 4.09402 0.00039 0.00000 0.00332 0.00332 4.09734 R9 2.87679 -0.00040 0.00000 -0.00144 -0.00145 2.87534 R10 2.12397 0.00004 0.00000 0.00037 0.00037 2.12434 R11 2.12795 0.00016 0.00000 0.00022 0.00022 2.12816 R12 2.81184 0.00164 0.00000 0.00536 0.00535 2.81719 R13 2.12402 0.00017 0.00000 0.00026 0.00026 2.12428 R14 2.12750 0.00025 0.00000 0.00100 0.00100 2.12850 R15 2.08292 0.00009 0.00000 0.00029 0.00029 2.08322 R16 4.10516 0.00022 0.00000 -0.00456 -0.00457 4.10059 R17 2.81413 -0.00080 0.00000 -0.00323 -0.00324 2.81089 R18 2.66490 -0.00098 0.00000 -0.00261 -0.00260 2.66230 R19 2.30722 -0.00107 0.00000 -0.00134 -0.00134 2.30588 R20 2.66740 -0.00137 0.00000 -0.00449 -0.00452 2.66288 R21 2.06538 -0.00025 0.00000 -0.00097 -0.00097 2.06441 R22 2.81275 -0.00074 0.00000 -0.00222 -0.00222 2.81053 R23 2.06499 -0.00025 0.00000 -0.00069 -0.00069 2.06429 R24 2.66511 -0.00092 0.00000 -0.00263 -0.00261 2.66250 R25 2.30712 -0.00101 0.00000 -0.00122 -0.00122 2.30590 A1 2.06215 -0.00004 0.00000 -0.00128 -0.00131 2.06084 A2 2.10136 0.00000 0.00000 -0.00020 -0.00019 2.10117 A3 2.10739 0.00003 0.00000 0.00046 0.00047 2.10786 A4 2.06135 -0.00007 0.00000 -0.00030 -0.00033 2.06103 A5 2.10177 -0.00001 0.00000 -0.00060 -0.00060 2.10117 A6 2.10793 0.00007 0.00000 -0.00022 -0.00021 2.10771 A7 2.08715 0.00012 0.00000 0.00196 0.00194 2.08909 A8 2.10407 -0.00011 0.00000 -0.00186 -0.00185 2.10222 A9 1.62219 -0.00027 0.00000 -0.00087 -0.00087 1.62132 A10 2.02268 -0.00006 0.00000 -0.00115 -0.00114 2.02155 A11 1.74127 0.00027 0.00000 0.00000 -0.00002 1.74125 A12 1.69961 0.00013 0.00000 0.00356 0.00358 1.70319 A13 1.98116 -0.00017 0.00000 -0.00048 -0.00057 1.98059 A14 1.92279 0.00033 0.00000 0.00229 0.00230 1.92509 A15 1.87113 0.00015 0.00000 0.00294 0.00298 1.87411 A16 1.92217 -0.00025 0.00000 -0.00203 -0.00200 1.92017 A17 1.90558 0.00003 0.00000 -0.00101 -0.00099 1.90459 A18 1.85604 -0.00008 0.00000 -0.00170 -0.00172 1.85433 A19 1.98214 -0.00015 0.00000 -0.00131 -0.00141 1.98074 A20 1.92084 -0.00020 0.00000 -0.00077 -0.00076 1.92008 A21 1.90633 0.00001 0.00000 -0.00189 -0.00185 1.90448 A22 1.92219 0.00027 0.00000 0.00231 0.00235 1.92453 A23 1.87365 0.00012 0.00000 -0.00017 -0.00015 1.87349 A24 1.85362 -0.00003 0.00000 0.00203 0.00202 1.85563 A25 2.09178 0.00014 0.00000 -0.00292 -0.00297 2.08881 A26 2.10372 -0.00014 0.00000 -0.00080 -0.00080 2.10293 A27 1.61560 -0.00023 0.00000 0.00425 0.00425 1.61985 A28 2.02117 -0.00004 0.00000 0.00038 0.00039 2.02155 A29 1.73787 0.00027 0.00000 0.00466 0.00466 1.74253 A30 1.70268 0.00009 0.00000 -0.00037 -0.00036 1.70233 A31 1.90241 0.00045 0.00000 0.00174 0.00168 1.90409 A32 2.35389 -0.00010 0.00000 -0.00059 -0.00059 2.35330 A33 2.02688 -0.00035 0.00000 -0.00111 -0.00110 2.02578 A34 1.74062 0.00020 0.00000 -0.00083 -0.00079 1.73983 A35 1.87798 0.00012 0.00000 -0.00236 -0.00241 1.87557 A36 1.56187 -0.00005 0.00000 0.00161 0.00163 1.56350 A37 1.86686 -0.00012 0.00000 0.00003 0.00000 1.86686 A38 2.10148 -0.00001 0.00000 -0.00055 -0.00054 2.10094 A39 2.19799 0.00001 0.00000 0.00119 0.00120 2.19919 A40 1.87190 0.00021 0.00000 0.00318 0.00312 1.87502 A41 1.73553 0.00006 0.00000 0.00100 0.00104 1.73658 A42 1.56482 -0.00009 0.00000 -0.00395 -0.00392 1.56089 A43 1.86804 -0.00012 0.00000 -0.00087 -0.00088 1.86715 A44 2.19923 0.00000 0.00000 0.00085 0.00086 2.20009 A45 2.10291 0.00005 0.00000 0.00013 0.00013 2.10304 A46 1.90219 0.00041 0.00000 0.00187 0.00184 1.90403 A47 2.35381 -0.00004 0.00000 -0.00047 -0.00048 2.35333 A48 2.02718 -0.00037 0.00000 -0.00136 -0.00136 2.02582 A49 1.88513 -0.00060 0.00000 -0.00276 -0.00278 1.88235 D1 -0.00412 0.00001 0.00000 0.00519 0.00518 0.00106 D2 2.97199 -0.00009 0.00000 -0.00234 -0.00235 2.96965 D3 -2.97925 0.00011 0.00000 0.01198 0.01197 -2.96728 D4 -0.00313 0.00001 0.00000 0.00445 0.00444 0.00131 D5 0.59471 0.00021 0.00000 0.00731 0.00729 0.60200 D6 -2.94655 0.00007 0.00000 -0.00219 -0.00219 -2.94874 D7 -1.19550 0.00002 0.00000 -0.00016 -0.00015 -1.19566 D8 -2.71395 0.00011 0.00000 0.00044 0.00041 -2.71354 D9 0.02797 -0.00003 0.00000 -0.00906 -0.00907 0.01890 D10 1.77902 -0.00009 0.00000 -0.00704 -0.00703 1.77199 D11 -0.60021 -0.00021 0.00000 -0.00214 -0.00214 -0.60235 D12 2.94857 -0.00006 0.00000 0.00106 0.00105 2.94962 D13 1.19706 -0.00003 0.00000 -0.00229 -0.00232 1.19474 D14 2.70747 -0.00010 0.00000 0.00546 0.00546 2.71293 D15 -0.02694 0.00005 0.00000 0.00865 0.00865 -0.01829 D16 -1.77845 0.00008 0.00000 0.00530 0.00528 -1.77317 D17 0.58882 0.00015 0.00000 -0.01422 -0.01423 0.57459 D18 2.75360 -0.00004 0.00000 -0.01547 -0.01550 2.73810 D19 -1.51698 0.00011 0.00000 -0.01468 -0.01468 -1.53167 D20 -2.94159 -0.00001 0.00000 -0.01748 -0.01747 -2.95907 D21 -0.77681 -0.00020 0.00000 -0.01873 -0.01874 -0.79555 D22 1.23579 -0.00005 0.00000 -0.01793 -0.01793 1.21786 D23 -1.14032 0.00027 0.00000 -0.01372 -0.01370 -1.15402 D24 1.02446 0.00008 0.00000 -0.01497 -0.01497 1.00949 D25 3.03707 0.00023 0.00000 -0.01417 -0.01416 3.02291 D26 -2.96467 -0.00011 0.00000 -0.01327 -0.01325 -2.97791 D27 -1.02029 -0.00013 0.00000 -0.01431 -0.01431 -1.03460 D28 1.21021 -0.00011 0.00000 -0.01295 -0.01294 1.19727 D29 -0.85811 0.00000 0.00000 -0.01146 -0.01146 -0.86957 D30 1.08626 -0.00002 0.00000 -0.01250 -0.01252 1.07374 D31 -2.96642 0.00000 0.00000 -0.01114 -0.01115 -2.97758 D32 1.20094 0.00003 0.00000 -0.01172 -0.01170 1.18924 D33 -3.13787 0.00002 0.00000 -0.01275 -0.01277 3.13255 D34 -0.90737 0.00003 0.00000 -0.01140 -0.01140 -0.91877 D35 -0.02261 0.00003 0.00000 0.02498 0.02496 0.00235 D36 2.14141 0.00012 0.00000 0.02645 0.02643 2.16783 D37 -2.11323 -0.00003 0.00000 0.02737 0.02736 -2.08587 D38 -2.18772 -0.00010 0.00000 0.02389 0.02389 -2.16383 D39 -0.02371 -0.00001 0.00000 0.02536 0.02536 0.00165 D40 2.00484 -0.00016 0.00000 0.02628 0.02629 2.03113 D41 2.06366 0.00013 0.00000 0.02769 0.02767 2.09133 D42 -2.05552 0.00022 0.00000 0.02916 0.02914 -2.02638 D43 -0.02696 0.00007 0.00000 0.03008 0.03007 0.00311 D44 -0.55479 -0.00020 0.00000 -0.02310 -0.02311 -0.57790 D45 2.96826 -0.00004 0.00000 -0.01382 -0.01384 2.95442 D46 1.16572 -0.00028 0.00000 -0.01600 -0.01604 1.14967 D47 -2.71807 -0.00003 0.00000 -0.02290 -0.02289 -2.74096 D48 0.80498 0.00013 0.00000 -0.01362 -0.01362 0.79136 D49 -0.99757 -0.00011 0.00000 -0.01580 -0.01582 -1.01339 D50 1.55431 -0.00020 0.00000 -0.02641 -0.02641 1.52790 D51 -1.20583 -0.00004 0.00000 -0.01713 -0.01714 -1.22297 D52 -3.00837 -0.00027 0.00000 -0.01931 -0.01935 -3.02772 D53 1.05121 0.00012 0.00000 -0.01393 -0.01394 1.03727 D54 2.99297 0.00007 0.00000 -0.01352 -0.01354 2.97942 D55 -1.18036 0.00011 0.00000 -0.01405 -0.01406 -1.19442 D56 -1.05807 -0.00001 0.00000 -0.01260 -0.01259 -1.07066 D57 0.88369 -0.00006 0.00000 -0.01219 -0.01219 0.87150 D58 2.99355 -0.00002 0.00000 -0.01272 -0.01271 2.98084 D59 -3.11554 -0.00005 0.00000 -0.01402 -0.01402 -3.12955 D60 -1.17378 -0.00011 0.00000 -0.01361 -0.01362 -1.18740 D61 0.93608 -0.00006 0.00000 -0.01414 -0.01414 0.92194 D62 1.95368 0.00004 0.00000 -0.01942 -0.01948 1.93420 D63 0.00059 -0.00013 0.00000 -0.01653 -0.01653 -0.01594 D64 -2.66846 0.00010 0.00000 -0.01814 -0.01815 -2.68661 D65 -1.18390 -0.00010 0.00000 -0.02964 -0.02968 -1.21358 D66 -3.13699 -0.00027 0.00000 -0.02674 -0.02673 3.11946 D67 0.47715 -0.00003 0.00000 -0.02836 -0.02835 0.44879 D68 0.01000 0.00005 0.00000 0.01339 0.01337 0.02337 D69 -3.13476 0.00016 0.00000 0.02145 0.02142 -3.11334 D70 -0.01806 0.00003 0.00000 0.01668 0.01668 -0.00138 D71 -1.86715 -0.00007 0.00000 0.01462 0.01460 -1.85255 D72 1.77244 0.00007 0.00000 0.01445 0.01443 1.78687 D73 1.83876 0.00025 0.00000 0.01479 0.01480 1.85356 D74 -0.01033 0.00015 0.00000 0.01272 0.01272 0.00239 D75 -2.65393 0.00029 0.00000 0.01255 0.01254 -2.64138 D76 -1.80899 -0.00001 0.00000 0.01589 0.01590 -1.79310 D77 2.62510 -0.00011 0.00000 0.01382 0.01382 2.63892 D78 -0.01850 0.00003 0.00000 0.01365 0.01364 -0.00485 D79 -1.92795 -0.00033 0.00000 -0.00854 -0.00849 -1.93644 D80 1.20814 0.00001 0.00000 0.00169 0.00174 1.20987 D81 0.01686 -0.00012 0.00000 -0.00494 -0.00495 0.01191 D82 -3.13024 0.00022 0.00000 0.00529 0.00527 -3.12497 D83 2.69347 -0.00027 0.00000 -0.00451 -0.00452 2.68895 D84 -0.45363 0.00008 0.00000 0.00572 0.00571 -0.44792 D85 -0.01646 0.00005 0.00000 -0.00543 -0.00541 -0.02187 D86 3.12948 -0.00023 0.00000 -0.01351 -0.01348 3.11599 Item Value Threshold Converged? Maximum Force 0.001642 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.087425 0.001800 NO RMS Displacement 0.015096 0.001200 NO Predicted change in Energy=-5.660652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312393 -0.692777 -0.664917 2 6 0 -2.309474 0.703712 -0.663983 3 6 0 -1.370117 1.357966 0.133043 4 6 0 -0.966680 0.762487 1.439044 5 6 0 -0.972050 -0.759066 1.439027 6 6 0 -1.376537 -1.351792 0.132301 7 1 0 -1.209605 2.443746 0.030267 8 1 0 0.045492 1.143726 1.745443 9 1 0 0.036906 -1.147338 1.747084 10 1 0 -1.219176 -2.437932 0.028356 11 1 0 -2.919046 -1.247205 -1.395310 12 1 0 -2.914758 1.261658 -1.392843 13 1 0 -1.702376 -1.125410 2.214323 14 1 0 -1.691848 1.134004 2.216462 15 6 0 1.425049 1.135173 -0.236051 16 6 0 0.291342 0.705264 -1.097687 17 6 0 0.287956 -0.703867 -1.099885 18 6 0 1.417273 -1.142268 -0.237091 19 1 0 -0.064072 1.349564 -1.905141 20 1 0 -0.074208 -1.344688 -1.907025 21 8 0 2.069622 -0.005934 0.280864 22 8 0 1.876522 -2.222617 0.095919 23 8 0 1.893408 2.212008 0.095616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396493 0.000000 3 C 2.393778 1.394880 0.000000 4 C 2.890570 2.495851 1.490972 0.000000 5 C 2.495496 2.889823 2.519103 1.521563 0.000000 6 C 1.394878 2.393645 2.709766 2.519075 1.490794 7 H 3.396646 2.172421 1.102381 2.206875 3.506999 8 H 3.839558 3.397765 2.156312 1.124151 2.179427 9 H 3.397585 3.839939 3.295663 2.179336 1.124120 10 H 2.172860 3.396765 3.800341 3.506634 2.206730 11 H 1.099496 2.170828 3.394401 3.985493 3.473117 12 H 2.170838 1.099504 2.173365 3.473293 3.984586 13 H 2.974780 3.463943 3.257189 2.169438 1.126351 14 H 3.467644 2.977176 2.119977 1.126176 2.169385 15 C 4.182560 3.783642 2.828219 2.943672 3.484267 16 C 2.986845 2.636730 2.168217 2.832119 3.189881 17 C 2.636500 2.986290 2.918985 3.189116 2.834913 18 C 3.780938 4.180733 3.762674 3.481487 2.943651 19 H 3.280893 2.645643 2.420747 3.513251 4.056378 20 H 2.641457 3.276814 3.625686 4.053748 3.513565 21 O 4.535230 4.535726 3.703226 3.339308 3.340706 22 O 4.523969 5.163663 4.833490 4.335739 3.472792 23 O 5.167683 4.529477 3.373631 3.476494 4.340839 6 7 8 9 10 6 C 0.000000 7 H 3.800577 0.000000 8 H 3.294238 2.491414 0.000000 9 H 2.155725 4.170987 2.291081 0.000000 10 H 1.102392 4.881688 4.168459 2.489458 0.000000 11 H 2.173446 4.310172 4.936533 4.315352 2.516787 12 H 3.394453 2.515973 4.315764 4.937076 4.310658 13 H 2.119489 4.213288 2.902390 1.801081 2.595120 14 H 3.259192 2.593728 1.800084 2.900591 4.215443 15 C 3.764248 2.953758 2.414450 3.327105 4.452968 16 C 2.919961 2.558797 2.887227 3.404350 3.664604 17 C 2.169936 3.664341 3.401217 2.892218 2.559562 18 C 2.825903 4.453253 3.322347 2.417103 2.949589 19 H 3.629195 2.501056 3.658023 4.425321 4.406564 20 H 2.419703 4.403914 4.421205 3.661121 2.500367 21 O 3.702623 4.100860 2.750238 2.754004 4.098117 22 O 3.367797 5.594947 4.172034 2.695692 3.103912 23 O 4.836792 3.112340 2.697767 4.178414 5.595949 11 12 13 14 15 11 H 0.000000 12 H 2.508868 0.000000 13 H 3.811111 4.492172 0.000000 14 H 4.496784 3.812989 2.259440 0.000000 15 C 5.088297 4.493115 4.571144 3.966089 0.000000 16 C 3.769258 3.267379 4.277346 3.885929 1.487458 17 C 3.266091 3.769149 3.888841 4.277329 2.328360 18 C 4.489560 5.087348 3.967609 4.568147 2.277455 19 H 3.892816 2.897686 5.077353 4.436635 2.247066 20 H 2.892138 3.889235 4.436724 5.075807 3.345091 21 O 5.407136 5.408523 4.384000 4.381170 1.408830 22 O 5.115923 6.108432 4.301163 5.338246 3.404231 23 O 6.111360 5.122219 5.343869 4.302805 1.220219 16 17 18 19 20 16 C 0.000000 17 C 1.409136 0.000000 18 C 2.328459 1.487269 0.000000 19 H 1.092439 2.233594 3.344548 0.000000 20 H 2.234044 1.092378 2.248148 2.694272 0.000000 21 O 2.359764 2.359642 1.408932 3.341952 3.342921 22 O 3.536945 2.502018 1.220229 4.531073 2.930510 23 O 2.502172 3.536810 3.404197 2.928919 4.531243 21 22 23 21 O 0.000000 22 O 2.232751 0.000000 23 O 2.232629 4.434657 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 2.308923 0.694886 -0.663418 2 6 0 2.307430 -0.701606 -0.662252 3 6 0 1.368098 -1.356687 0.134124 4 6 0 0.962997 -0.761403 1.439699 5 6 0 0.966812 0.760155 1.439431 6 6 0 1.371749 1.353077 0.132933 7 1 0 1.208779 -2.442647 0.031401 8 1 0 -0.049032 -1.143625 1.745343 9 1 0 -0.042790 1.147447 1.746608 10 1 0 1.213362 2.439038 0.028679 11 1 0 2.915598 1.249812 -1.393413 12 1 0 2.913872 -1.259054 -1.390529 13 1 0 1.696136 1.127375 2.215255 14 1 0 1.687915 -1.132049 2.217765 15 6 0 -1.426995 -1.136813 -0.237267 16 6 0 -0.293031 -0.705888 -1.098058 17 6 0 -0.291084 0.703244 -1.100489 18 6 0 -1.421546 1.140635 -0.238681 19 1 0 0.063693 -1.349960 -1.905116 20 1 0 0.071076 1.344301 -1.907444 21 8 0 -2.073151 0.003721 0.278936 22 8 0 -1.882168 2.220570 0.093776 23 8 0 -1.894521 -2.214070 0.094203 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210712 0.8807891 0.6756986 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 470.6277188591 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.006486 -0.000662 0.007459 Ang= 1.14 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) = -0.504046833440E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-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 0.000583145 -0.000167684 0.000071211 2 6 0.000521670 0.000134339 0.000022197 3 6 0.000036908 -0.000146090 0.000797786 4 6 -0.000263892 0.000528060 -0.000625880 5 6 -0.000262245 -0.000491012 -0.000595143 6 6 -0.000093487 0.000151592 0.000630831 7 1 0.000017888 -0.000111621 0.000015077 8 1 -0.000106835 0.000047373 -0.000160418 9 1 -0.000120961 -0.000052800 -0.000081178 10 1 -0.000031487 0.000123993 0.000001264 11 1 -0.000121307 -0.000045769 0.000156163 12 1 -0.000097903 0.000038741 0.000134220 13 1 0.000108651 -0.000085926 -0.000158674 14 1 -0.000037458 0.000097191 -0.000139195 15 6 0.000156379 0.000672188 0.000042091 16 6 -0.000693524 0.001079483 -0.000445721 17 6 -0.001002601 -0.001077757 -0.000044675 18 6 0.000187541 -0.000660091 -0.000027808 19 1 -0.000015689 0.000071758 -0.000212703 20 1 0.000175501 -0.000048602 -0.000265021 21 8 0.000619152 -0.000059198 0.000243239 22 8 0.000245092 -0.000907252 0.000305800 23 8 0.000195462 0.000909084 0.000336537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079483 RMS 0.000397688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450868 RMS 0.000272295 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 1 2 3 4 6 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 0.00035 0.00765 0.00866 0.01175 Eigenvalues --- 0.01401 0.01940 0.02158 0.02339 0.02559 Eigenvalues --- 0.02907 0.03169 0.03217 0.03744 0.03887 Eigenvalues --- 0.04060 0.05034 0.05134 0.05238 0.05374 Eigenvalues --- 0.06495 0.07074 0.07222 0.07521 0.08300 Eigenvalues --- 0.08724 0.08885 0.09111 0.09778 0.10509 Eigenvalues --- 0.11829 0.13032 0.13079 0.14852 0.15583 Eigenvalues --- 0.15751 0.20113 0.22475 0.25002 0.25011 Eigenvalues --- 0.27818 0.30370 0.30994 0.31095 0.31155 Eigenvalues --- 0.31231 0.31814 0.32346 0.33450 0.33471 Eigenvalues --- 0.33765 0.33770 0.34407 0.34453 0.34928 Eigenvalues --- 0.36324 0.39157 0.42609 0.42994 0.47549 Eigenvalues --- 0.61484 0.94965 0.96778 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.58539 0.55717 -0.14395 -0.14377 0.13795 R2 R4 D83 R1 D64 1 -0.12951 -0.12889 0.12158 0.12105 -0.11439 RFO step: Lambda0=1.048800068D-07 Lambda=-4.69627338D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01962176 RMS(Int)= 0.00015571 Iteration 2 RMS(Cart)= 0.00020223 RMS(Int)= 0.00003443 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 0.00021 0.00000 0.00018 0.00021 2.63920 R2 2.63594 -0.00044 0.00000 -0.00178 -0.00177 2.63417 R3 2.07775 -0.00001 0.00000 -0.00025 -0.00025 2.07750 R4 2.63594 -0.00036 0.00000 -0.00162 -0.00161 2.63433 R5 2.07776 -0.00002 0.00000 -0.00017 -0.00017 2.07759 R6 2.81753 -0.00098 0.00000 -0.00415 -0.00415 2.81338 R7 2.08320 -0.00011 0.00000 -0.00025 -0.00025 2.08295 R8 4.09734 -0.00010 0.00000 -0.00495 -0.00496 4.09237 R9 2.87534 0.00054 0.00000 0.00080 0.00081 2.87614 R10 2.12434 -0.00012 0.00000 -0.00050 -0.00050 2.12384 R11 2.12816 -0.00004 0.00000 -0.00088 -0.00088 2.12728 R12 2.81719 -0.00084 0.00000 -0.00438 -0.00437 2.81282 R13 2.12428 -0.00011 0.00000 -0.00109 -0.00109 2.12319 R14 2.12850 -0.00015 0.00000 -0.00091 -0.00091 2.12759 R15 2.08322 -0.00013 0.00000 -0.00068 -0.00068 2.08254 R16 4.10059 -0.00007 0.00000 0.00382 0.00382 4.10440 R17 2.81089 0.00094 0.00000 0.00439 0.00438 2.81527 R18 2.66230 0.00110 0.00000 0.00397 0.00397 2.66627 R19 2.30588 0.00097 0.00000 0.00168 0.00168 2.30756 R20 2.66288 0.00145 0.00000 0.00579 0.00575 2.66864 R21 2.06441 0.00020 0.00000 0.00100 0.00100 2.06541 R22 2.81053 0.00093 0.00000 0.00417 0.00417 2.81470 R23 2.06429 0.00017 0.00000 0.00061 0.00061 2.06491 R24 2.66250 0.00104 0.00000 0.00416 0.00416 2.66666 R25 2.30590 0.00098 0.00000 0.00178 0.00178 2.30768 A1 2.06084 0.00010 0.00000 0.00055 0.00051 2.06135 A2 2.10117 0.00001 0.00000 0.00015 0.00015 2.10132 A3 2.10786 -0.00008 0.00000 0.00077 0.00078 2.10864 A4 2.06103 0.00009 0.00000 0.00063 0.00059 2.06161 A5 2.10117 0.00000 0.00000 0.00016 0.00017 2.10134 A6 2.10771 -0.00007 0.00000 0.00009 0.00010 2.10781 A7 2.08909 -0.00017 0.00000 0.00145 0.00142 2.09051 A8 2.10222 0.00008 0.00000 0.00012 0.00013 2.10235 A9 1.62132 -0.00001 0.00000 -0.00257 -0.00258 1.61874 A10 2.02155 0.00008 0.00000 -0.00194 -0.00192 2.01963 A11 1.74125 0.00011 0.00000 -0.00002 -0.00005 1.74120 A12 1.70319 -0.00008 0.00000 0.00368 0.00372 1.70690 A13 1.98059 0.00011 0.00000 0.00166 0.00153 1.98212 A14 1.92509 -0.00014 0.00000 -0.00142 -0.00136 1.92373 A15 1.87411 -0.00013 0.00000 -0.00026 -0.00024 1.87387 A16 1.92017 0.00008 0.00000 -0.00025 -0.00022 1.91995 A17 1.90459 0.00002 0.00000 0.00107 0.00113 1.90571 A18 1.85433 0.00005 0.00000 -0.00093 -0.00096 1.85337 A19 1.98074 0.00007 0.00000 -0.00018 -0.00031 1.98042 A20 1.92008 0.00009 0.00000 0.00153 0.00157 1.92165 A21 1.90448 0.00003 0.00000 -0.00019 -0.00016 1.90432 A22 1.92453 -0.00009 0.00000 0.00110 0.00113 1.92566 A23 1.87349 -0.00010 0.00000 -0.00308 -0.00302 1.87047 A24 1.85563 0.00000 0.00000 0.00075 0.00073 1.85636 A25 2.08881 -0.00017 0.00000 -0.00359 -0.00362 2.08520 A26 2.10293 0.00006 0.00000 0.00083 0.00084 2.10377 A27 1.61985 0.00000 0.00000 0.00133 0.00133 1.62118 A28 2.02155 0.00009 0.00000 0.00255 0.00257 2.02413 A29 1.74253 0.00008 0.00000 0.00105 0.00100 1.74353 A30 1.70233 -0.00007 0.00000 -0.00196 -0.00192 1.70040 A31 1.90409 -0.00031 0.00000 -0.00260 -0.00262 1.90147 A32 2.35330 0.00003 0.00000 0.00003 0.00004 2.35335 A33 2.02578 0.00028 0.00000 0.00255 0.00256 2.02834 A34 1.73983 -0.00002 0.00000 -0.00556 -0.00550 1.73433 A35 1.87557 -0.00014 0.00000 -0.00275 -0.00288 1.87268 A36 1.56350 0.00010 0.00000 0.00556 0.00561 1.56911 A37 1.86686 0.00007 0.00000 0.00084 0.00083 1.86768 A38 2.10094 -0.00005 0.00000 0.00004 0.00004 2.10098 A39 2.19919 0.00000 0.00000 0.00003 0.00006 2.19925 A40 1.87502 -0.00015 0.00000 0.00172 0.00160 1.87661 A41 1.73658 0.00004 0.00000 0.00565 0.00570 1.74228 A42 1.56089 0.00014 0.00000 -0.00699 -0.00693 1.55396 A43 1.86715 0.00010 0.00000 0.00049 0.00048 1.86764 A44 2.20009 -0.00003 0.00000 0.00179 0.00181 2.20190 A45 2.10304 -0.00009 0.00000 -0.00207 -0.00207 2.10097 A46 1.90403 -0.00031 0.00000 -0.00225 -0.00226 1.90177 A47 2.35333 0.00006 0.00000 0.00058 0.00057 2.35390 A48 2.02582 0.00025 0.00000 0.00171 0.00170 2.02751 A49 1.88235 0.00046 0.00000 0.00341 0.00340 1.88575 D1 0.00106 -0.00001 0.00000 0.00923 0.00924 0.01030 D2 2.96965 0.00014 0.00000 0.01488 0.01487 2.98452 D3 -2.96728 -0.00015 0.00000 -0.00038 -0.00036 -2.96764 D4 0.00131 -0.00001 0.00000 0.00526 0.00527 0.00658 D5 0.60200 -0.00007 0.00000 0.00018 0.00017 0.60216 D6 -2.94874 -0.00006 0.00000 0.00017 0.00019 -2.94856 D7 -1.19566 -0.00013 0.00000 -0.00118 -0.00112 -1.19678 D8 -2.71354 0.00009 0.00000 0.00976 0.00974 -2.70380 D9 0.01890 0.00009 0.00000 0.00976 0.00976 0.02866 D10 1.77199 0.00002 0.00000 0.00840 0.00845 1.78044 D11 -0.60235 0.00007 0.00000 0.00177 0.00179 -0.60056 D12 2.94962 0.00006 0.00000 0.00325 0.00325 2.95287 D13 1.19474 0.00016 0.00000 0.00048 0.00044 1.19518 D14 2.71293 -0.00009 0.00000 -0.00391 -0.00388 2.70905 D15 -0.01829 -0.00009 0.00000 -0.00243 -0.00242 -0.02071 D16 -1.77317 0.00000 0.00000 -0.00520 -0.00522 -1.77839 D17 0.57459 -0.00006 0.00000 -0.02253 -0.02253 0.55206 D18 2.73810 0.00002 0.00000 -0.02273 -0.02275 2.71535 D19 -1.53167 -0.00007 0.00000 -0.02473 -0.02472 -1.55639 D20 -2.95907 -0.00006 0.00000 -0.02352 -0.02350 -2.98256 D21 -0.79555 0.00003 0.00000 -0.02372 -0.02372 -0.81928 D22 1.21786 -0.00006 0.00000 -0.02571 -0.02570 1.19217 D23 -1.15402 -0.00007 0.00000 -0.01987 -0.01982 -1.17384 D24 1.00949 0.00002 0.00000 -0.02007 -0.02004 0.98945 D25 3.02291 -0.00007 0.00000 -0.02207 -0.02202 3.00089 D26 -2.97791 0.00003 0.00000 -0.01889 -0.01887 -2.99679 D27 -1.03460 0.00006 0.00000 -0.02106 -0.02105 -1.05566 D28 1.19727 0.00006 0.00000 -0.01949 -0.01947 1.17780 D29 -0.86957 -0.00013 0.00000 -0.01799 -0.01802 -0.88759 D30 1.07374 -0.00010 0.00000 -0.02016 -0.02020 1.05354 D31 -2.97758 -0.00010 0.00000 -0.01859 -0.01862 -2.99619 D32 1.18924 -0.00004 0.00000 -0.01904 -0.01904 1.17019 D33 3.13255 -0.00001 0.00000 -0.02122 -0.02122 3.11133 D34 -0.91877 -0.00001 0.00000 -0.01965 -0.01964 -0.93841 D35 0.00235 -0.00002 0.00000 0.03003 0.03006 0.03241 D36 2.16783 -0.00001 0.00000 0.03253 0.03252 2.20036 D37 -2.08587 0.00005 0.00000 0.03418 0.03420 -2.05167 D38 -2.16383 0.00002 0.00000 0.03087 0.03090 -2.13293 D39 0.00165 0.00003 0.00000 0.03336 0.03337 0.03501 D40 2.03113 0.00009 0.00000 0.03502 0.03505 2.06618 D41 2.09133 -0.00010 0.00000 0.03152 0.03153 2.12286 D42 -2.02638 -0.00009 0.00000 0.03401 0.03400 -1.99238 D43 0.00311 -0.00003 0.00000 0.03567 0.03568 0.03878 D44 -0.57790 0.00008 0.00000 -0.02105 -0.02103 -0.59893 D45 2.95442 0.00008 0.00000 -0.02074 -0.02074 2.93368 D46 1.14967 0.00009 0.00000 -0.01980 -0.01983 1.12985 D47 -2.74096 -0.00003 0.00000 -0.02378 -0.02374 -2.76470 D48 0.79136 -0.00003 0.00000 -0.02347 -0.02345 0.76791 D49 -1.01339 -0.00002 0.00000 -0.02253 -0.02254 -1.03593 D50 1.52790 0.00008 0.00000 -0.02353 -0.02351 1.50438 D51 -1.22297 0.00008 0.00000 -0.02321 -0.02322 -1.24619 D52 -3.02772 0.00009 0.00000 -0.02228 -0.02230 -3.05003 D53 1.03727 -0.00008 0.00000 -0.02157 -0.02157 1.01570 D54 2.97942 0.00000 0.00000 -0.01824 -0.01824 2.96118 D55 -1.19442 -0.00006 0.00000 -0.02117 -0.02118 -1.21560 D56 -1.07066 0.00008 0.00000 -0.01836 -0.01832 -1.08897 D57 0.87150 0.00016 0.00000 -0.01503 -0.01499 0.85650 D58 2.98084 0.00009 0.00000 -0.01795 -0.01793 2.96291 D59 -3.12955 -0.00002 0.00000 -0.02075 -0.02073 3.13290 D60 -1.18740 0.00006 0.00000 -0.01742 -0.01741 -1.20481 D61 0.92194 -0.00001 0.00000 -0.02034 -0.02034 0.90160 D62 1.93420 -0.00004 0.00000 -0.01569 -0.01578 1.91842 D63 -0.01594 0.00010 0.00000 -0.01075 -0.01072 -0.02666 D64 -2.68661 0.00005 0.00000 -0.01248 -0.01247 -2.69909 D65 -1.21358 -0.00002 0.00000 -0.01820 -0.01828 -1.23186 D66 3.11946 0.00012 0.00000 -0.01326 -0.01322 3.10624 D67 0.44879 0.00008 0.00000 -0.01499 -0.01498 0.43382 D68 0.02337 -0.00010 0.00000 0.00629 0.00626 0.02963 D69 -3.11334 -0.00012 0.00000 0.00828 0.00825 -3.10509 D70 -0.00138 0.00002 0.00000 0.02488 0.02488 0.02350 D71 -1.85255 0.00000 0.00000 0.01761 0.01761 -1.83495 D72 1.78687 0.00008 0.00000 0.01787 0.01784 1.80471 D73 1.85356 -0.00003 0.00000 0.01784 0.01786 1.87141 D74 0.00239 -0.00005 0.00000 0.01057 0.01058 0.01297 D75 -2.64138 0.00003 0.00000 0.01083 0.01082 -2.63056 D76 -1.79310 0.00001 0.00000 0.01972 0.01975 -1.77334 D77 2.63892 -0.00001 0.00000 0.01245 0.01248 2.65139 D78 -0.00485 0.00006 0.00000 0.01271 0.01272 0.00786 D79 -1.93644 0.00010 0.00000 -0.01139 -0.01129 -1.94773 D80 1.20987 0.00006 0.00000 -0.02147 -0.02140 1.18848 D81 0.01191 -0.00001 0.00000 -0.00713 -0.00714 0.00476 D82 -3.12497 -0.00005 0.00000 -0.01721 -0.01725 3.14097 D83 2.68895 -0.00007 0.00000 -0.00611 -0.00609 2.68286 D84 -0.44792 -0.00011 0.00000 -0.01619 -0.01620 -0.46412 D85 -0.02187 0.00007 0.00000 0.00032 0.00034 -0.02153 D86 3.11599 0.00010 0.00000 0.00828 0.00832 3.12432 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.080802 0.001800 NO RMS Displacement 0.019628 0.001200 NO Predicted change in Energy=-2.437027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311709 -0.689291 -0.670249 2 6 0 -2.305943 0.707246 -0.658026 3 6 0 -1.362870 1.353472 0.139671 4 6 0 -0.952629 0.748661 1.436729 5 6 0 -0.987089 -0.772939 1.436585 6 6 0 -1.382191 -1.356831 0.125656 7 1 0 -1.203136 2.440129 0.046877 8 1 0 0.071129 1.110032 1.727330 9 1 0 0.007501 -1.181760 1.762179 10 1 0 -1.226218 -2.442038 0.013984 11 1 0 -2.922610 -1.236649 -1.402234 12 1 0 -2.917042 1.272387 -1.376274 13 1 0 -1.738951 -1.124659 2.197231 14 1 0 -1.657274 1.134648 2.225214 15 6 0 1.423844 1.154900 -0.253393 16 6 0 0.286828 0.706604 -1.105253 17 6 0 0.293323 -0.705511 -1.093288 18 6 0 1.422945 -1.128604 -0.219509 19 1 0 -0.079360 1.340621 -1.916737 20 1 0 -0.059819 -1.358695 -1.894937 21 8 0 2.069999 0.020717 0.282175 22 8 0 1.879378 -2.203139 0.138677 23 8 0 1.893126 2.239114 0.055407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396602 0.000000 3 C 2.393563 1.394029 0.000000 4 C 2.890356 2.494228 1.488775 0.000000 5 C 2.490053 2.884046 2.518892 1.521990 0.000000 6 C 1.393944 2.393302 2.710408 2.517247 1.488480 7 H 3.396538 2.171625 1.102247 2.203521 3.507388 8 H 3.829342 3.391553 2.153201 1.123886 2.179435 9 H 3.396758 3.844186 3.307242 2.180435 1.123546 10 H 2.172231 3.396380 3.800048 3.504228 2.206099 11 H 1.099365 2.170911 3.393963 3.985221 3.467011 12 H 2.170963 1.099412 2.172583 3.470762 3.977469 13 H 2.956356 3.439455 3.242857 2.169330 1.125871 14 H 3.484070 2.986054 2.117556 1.125709 2.170247 15 C 4.186784 3.778284 2.821295 2.944345 3.519259 16 C 2.981635 2.631060 2.165590 2.828373 3.205130 17 C 2.639207 2.990237 2.915918 3.173011 2.836240 18 C 3.787321 4.179384 3.748396 3.451173 2.945744 19 H 3.264607 2.634993 2.424125 3.515501 4.066433 20 H 2.649334 3.292892 3.632275 4.042036 3.507418 21 O 4.539888 4.528153 3.685259 3.316501 3.362787 22 O 4.528941 5.159651 4.812656 4.291658 3.456396 23 O 5.175207 4.526344 3.375348 3.496831 4.390416 6 7 8 9 10 6 C 0.000000 7 H 3.801996 0.000000 8 H 3.280688 2.493357 0.000000 9 H 2.154089 4.186405 2.292940 0.000000 10 H 1.102031 4.882332 4.151610 2.483254 0.000000 11 H 2.172966 4.309897 4.925805 4.313012 2.517217 12 H 3.394754 2.515244 4.311367 4.942234 4.311457 13 H 2.114853 4.197480 2.913939 1.800730 2.600952 14 H 3.269753 2.579859 1.798853 2.889918 4.227060 15 C 3.785011 2.939897 2.398981 3.395370 4.475744 16 C 2.925497 2.559786 2.869286 3.444722 3.668235 17 C 2.171955 3.665299 3.361763 2.908985 2.559410 18 C 2.835492 4.438819 3.260226 2.435855 2.966090 19 H 3.625602 2.515466 3.654455 4.461432 4.399031 20 H 2.414843 4.416885 4.385496 3.662012 2.485577 21 O 3.720182 4.077049 2.696398 2.808960 4.123364 22 O 3.369605 5.574070 4.095203 2.680092 3.117266 23 O 4.864511 3.102792 2.718423 4.262750 5.625408 11 12 13 14 15 11 H 0.000000 12 H 2.509177 0.000000 13 H 3.790744 4.461353 0.000000 14 H 4.514698 3.817945 2.260956 0.000000 15 C 5.092249 4.485304 4.604913 3.954389 0.000000 16 C 3.763632 3.264713 4.285290 3.880047 1.489778 17 C 3.274107 3.781350 3.890159 4.266553 2.333374 18 C 4.504926 5.092970 3.979727 4.537260 2.283755 19 H 3.871835 2.889498 5.075094 4.437116 2.249628 20 H 2.907443 3.918588 4.429457 5.073881 3.348743 21 O 5.417042 5.402565 4.414456 4.348426 1.410929 22 O 5.134939 6.113919 4.300356 5.291726 3.411401 23 O 6.115306 5.110968 5.393920 4.305026 1.221108 16 17 18 19 20 16 C 0.000000 17 C 1.412182 0.000000 18 C 2.333086 1.489477 0.000000 19 H 1.092967 2.236877 3.351801 0.000000 20 H 2.238130 1.092702 2.249131 2.699475 0.000000 21 O 2.361163 2.361330 1.411135 3.346207 3.343458 22 O 3.542624 2.505234 1.221170 4.540883 2.934136 23 O 2.505177 3.542554 3.411477 2.930417 4.534541 21 22 23 21 O 0.000000 22 O 2.236619 0.000000 23 O 2.236961 4.443055 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 2.323543 0.631910 -0.682930 2 6 0 2.288859 -0.763601 -0.639975 3 6 0 1.332031 -1.372452 0.170640 4 6 0 0.933458 -0.730855 1.453583 5 6 0 0.999410 0.789334 1.419985 6 6 0 1.407467 1.335905 0.096989 7 1 0 1.149903 -2.457354 0.101599 8 1 0 -0.097773 -1.064486 1.750858 9 1 0 0.013260 1.225711 1.735325 10 1 0 1.274074 2.421382 -0.038730 11 1 0 2.946176 1.150257 -1.426064 12 1 0 2.888649 -1.356947 -1.344886 13 1 0 1.757840 1.142103 2.173592 14 1 0 1.629388 -1.113867 2.251206 15 6 0 -1.449689 -1.124999 -0.229993 16 6 0 -0.303018 -0.719192 -1.090171 17 6 0 -0.280286 0.692677 -1.109302 18 6 0 -1.401541 1.158189 -0.246383 19 1 0 0.050555 -1.378371 -1.887069 20 1 0 0.086884 1.320596 -1.924717 21 8 0 -2.072614 0.033829 0.279714 22 8 0 -1.835891 2.249566 0.087523 23 8 0 -1.941540 -2.192209 0.102044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2192666 0.8808536 0.6747892 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 470.4969150744 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.008292 -0.000069 0.009268 Ang= 1.43 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) = -0.503472224525E-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 -0.000773134 0.000400894 -0.000495658 2 6 -0.000731514 -0.000557860 -0.000599985 3 6 0.000382752 0.000755364 -0.000159682 4 6 0.000344778 -0.000222557 0.000859773 5 6 0.000218735 0.000314086 0.000617602 6 6 0.000602157 -0.000410467 -0.000570678 7 1 0.000111876 0.000130251 -0.000238600 8 1 0.000139978 0.000048682 0.000213077 9 1 0.000313453 0.000042174 -0.000088553 10 1 -0.000059776 -0.000138466 0.000060620 11 1 0.000015798 -0.000040476 -0.000107194 12 1 0.000041553 0.000039580 -0.000133045 13 1 -0.000062144 -0.000151366 0.000392752 14 1 -0.000276511 -0.000031555 0.000219764 15 6 -0.000038982 -0.001254737 -0.000387424 16 6 0.000919289 -0.001452108 0.000671888 17 6 0.000430641 0.001270257 0.001086420 18 6 -0.000642046 0.001230988 0.000436828 19 1 0.000317197 -0.000326350 0.000059000 20 1 0.000280622 0.000418147 -0.000152972 21 8 -0.000386198 -0.000032127 -0.000951751 22 8 -0.000363687 0.001803187 -0.000644480 23 8 -0.000784840 -0.001835538 -0.000087701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835538 RMS 0.000607190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002386804 RMS 0.000474665 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 1 2 3 4 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07442 -0.00022 0.00786 0.00835 0.01218 Eigenvalues --- 0.01510 0.01931 0.02156 0.02308 0.02561 Eigenvalues --- 0.02979 0.03149 0.03234 0.03740 0.03889 Eigenvalues --- 0.04053 0.05020 0.05132 0.05238 0.05381 Eigenvalues --- 0.06517 0.07079 0.07223 0.07520 0.08302 Eigenvalues --- 0.08734 0.08885 0.09130 0.09778 0.10510 Eigenvalues --- 0.11834 0.13031 0.13092 0.14871 0.15600 Eigenvalues --- 0.15769 0.20109 0.22546 0.25001 0.25025 Eigenvalues --- 0.27820 0.30373 0.30994 0.31097 0.31155 Eigenvalues --- 0.31241 0.31824 0.32434 0.33450 0.33473 Eigenvalues --- 0.33765 0.33771 0.34408 0.34454 0.34963 Eigenvalues --- 0.36414 0.39161 0.42961 0.43053 0.47765 Eigenvalues --- 0.61641 0.94965 0.97022 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57919 -0.56570 0.15611 0.14155 -0.13649 R2 R4 R1 D83 D8 1 0.12630 0.12499 -0.12197 -0.11601 0.11225 RFO step: Lambda0=2.839493120D-07 Lambda=-2.95612488D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08020402 RMS(Int)= 0.00268027 Iteration 2 RMS(Cart)= 0.00345171 RMS(Int)= 0.00061375 Iteration 3 RMS(Cart)= 0.00000519 RMS(Int)= 0.00061374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63920 -0.00022 0.00000 0.00094 0.00153 2.64073 R2 2.63417 0.00089 0.00000 -0.00734 -0.00703 2.62714 R3 2.07750 0.00008 0.00000 -0.00019 -0.00019 2.07731 R4 2.63433 0.00105 0.00000 -0.00505 -0.00481 2.62953 R5 2.07759 0.00008 0.00000 -0.00075 -0.00075 2.07683 R6 2.81338 0.00118 0.00000 -0.00385 -0.00384 2.80954 R7 2.08295 0.00016 0.00000 -0.00132 -0.00132 2.08163 R8 4.09237 0.00012 0.00000 -0.00132 -0.00147 4.09090 R9 2.87614 -0.00007 0.00000 -0.00204 -0.00223 2.87391 R10 2.12384 0.00020 0.00000 -0.00184 -0.00184 2.12200 R11 2.12728 0.00032 0.00000 -0.00056 -0.00056 2.12672 R12 2.81282 0.00105 0.00000 -0.00166 -0.00182 2.81100 R13 2.12319 0.00024 0.00000 0.00082 0.00082 2.12402 R14 2.12759 0.00035 0.00000 -0.00224 -0.00224 2.12535 R15 2.08254 0.00012 0.00000 -0.00019 -0.00019 2.08235 R16 4.10440 -0.00013 0.00000 0.02610 0.02599 4.13039 R17 2.81527 -0.00165 0.00000 0.00771 0.00762 2.82289 R18 2.66627 -0.00191 0.00000 0.00480 0.00488 2.67115 R19 2.30756 -0.00195 0.00000 0.00258 0.00258 2.31014 R20 2.66864 -0.00239 0.00000 0.00489 0.00435 2.67299 R21 2.06541 -0.00034 0.00000 0.00151 0.00151 2.06692 R22 2.81470 -0.00157 0.00000 0.00334 0.00335 2.81805 R23 2.06491 -0.00023 0.00000 -0.00017 -0.00017 2.06474 R24 2.66666 -0.00193 0.00000 0.00561 0.00575 2.67241 R25 2.30768 -0.00191 0.00000 0.00242 0.00242 2.31009 A1 2.06135 -0.00017 0.00000 0.00309 0.00235 2.06370 A2 2.10132 0.00008 0.00000 -0.00042 -0.00008 2.10124 A3 2.10864 0.00006 0.00000 -0.00219 -0.00183 2.10681 A4 2.06161 -0.00012 0.00000 -0.00077 -0.00158 2.06003 A5 2.10134 0.00004 0.00000 0.00063 0.00098 2.10232 A6 2.10781 0.00005 0.00000 0.00157 0.00196 2.10977 A7 2.09051 0.00026 0.00000 -0.01322 -0.01389 2.07662 A8 2.10235 -0.00012 0.00000 0.00098 0.00126 2.10361 A9 1.61874 -0.00021 0.00000 0.01546 0.01531 1.63405 A10 2.01963 -0.00009 0.00000 0.00600 0.00635 2.02598 A11 1.74120 -0.00007 0.00000 0.00863 0.00802 1.74922 A12 1.70690 0.00015 0.00000 -0.00896 -0.00833 1.69857 A13 1.98212 -0.00023 0.00000 -0.00068 -0.00335 1.97877 A14 1.92373 0.00010 0.00000 0.00400 0.00486 1.92859 A15 1.87387 0.00017 0.00000 -0.00857 -0.00782 1.86605 A16 1.91995 -0.00007 0.00000 0.00271 0.00334 1.92329 A17 1.90571 0.00009 0.00000 -0.00348 -0.00258 1.90313 A18 1.85337 -0.00004 0.00000 0.00613 0.00575 1.85912 A19 1.98042 -0.00008 0.00000 0.00459 0.00189 1.98231 A20 1.92165 -0.00011 0.00000 -0.00338 -0.00279 1.91886 A21 1.90432 0.00009 0.00000 0.00012 0.00110 1.90542 A22 1.92566 0.00004 0.00000 -0.00262 -0.00174 1.92392 A23 1.87047 0.00008 0.00000 0.00698 0.00775 1.87822 A24 1.85636 -0.00001 0.00000 -0.00608 -0.00649 1.84988 A25 2.08520 0.00030 0.00000 0.01331 0.01252 2.09772 A26 2.10377 -0.00012 0.00000 -0.00237 -0.00209 2.10168 A27 1.62118 -0.00013 0.00000 -0.01452 -0.01463 1.60655 A28 2.02413 -0.00015 0.00000 -0.00481 -0.00436 2.01976 A29 1.74353 -0.00009 0.00000 -0.00969 -0.01026 1.73327 A30 1.70040 0.00018 0.00000 0.00908 0.00968 1.71009 A31 1.90147 0.00070 0.00000 -0.00235 -0.00271 1.89876 A32 2.35335 -0.00006 0.00000 0.00029 0.00043 2.35378 A33 2.02834 -0.00063 0.00000 0.00215 0.00229 2.03063 A34 1.73433 -0.00004 0.00000 0.02373 0.02450 1.75883 A35 1.87268 0.00026 0.00000 0.01347 0.01133 1.88402 A36 1.56911 -0.00005 0.00000 -0.01428 -0.01328 1.55583 A37 1.86768 -0.00021 0.00000 -0.00097 -0.00116 1.86652 A38 2.10098 0.00016 0.00000 -0.00661 -0.00673 2.09425 A39 2.19925 -0.00003 0.00000 -0.00266 -0.00244 2.19681 A40 1.87661 0.00036 0.00000 -0.01475 -0.01694 1.85967 A41 1.74228 -0.00004 0.00000 -0.01928 -0.01812 1.72416 A42 1.55396 -0.00002 0.00000 0.01999 0.02074 1.57470 A43 1.86764 -0.00024 0.00000 0.00403 0.00380 1.87143 A44 2.20190 -0.00010 0.00000 -0.00134 -0.00097 2.20093 A45 2.10097 0.00022 0.00000 0.00276 0.00269 2.10365 A46 1.90177 0.00069 0.00000 -0.00418 -0.00439 1.89738 A47 2.35390 -0.00005 0.00000 0.00041 0.00052 2.35441 A48 2.02751 -0.00064 0.00000 0.00376 0.00385 2.03137 A49 1.88575 -0.00093 0.00000 0.00445 0.00429 1.89004 D1 0.01030 -0.00007 0.00000 -0.02777 -0.02778 -0.01748 D2 2.98452 -0.00021 0.00000 -0.01807 -0.01826 2.96626 D3 -2.96764 0.00011 0.00000 -0.03076 -0.03062 -2.99826 D4 0.00658 -0.00003 0.00000 -0.02107 -0.02110 -0.01452 D5 0.60216 0.00011 0.00000 -0.01632 -0.01664 0.58552 D6 -2.94856 0.00013 0.00000 -0.00032 -0.00025 -2.94880 D7 -1.19678 0.00024 0.00000 0.00111 0.00190 -1.19488 D8 -2.70380 -0.00007 0.00000 -0.01314 -0.01362 -2.71742 D9 0.02866 -0.00005 0.00000 0.00287 0.00278 0.03144 D10 1.78044 0.00006 0.00000 0.00429 0.00492 1.78536 D11 -0.60056 -0.00005 0.00000 -0.01213 -0.01182 -0.61238 D12 2.95287 -0.00017 0.00000 0.00384 0.00370 2.95656 D13 1.19518 -0.00021 0.00000 0.00479 0.00392 1.19910 D14 2.70905 0.00009 0.00000 -0.02177 -0.02128 2.68777 D15 -0.02071 -0.00003 0.00000 -0.00580 -0.00577 -0.02647 D16 -1.77839 -0.00007 0.00000 -0.00485 -0.00554 -1.78393 D17 0.55206 0.00011 0.00000 0.09850 0.09842 0.65048 D18 2.71535 -0.00008 0.00000 0.10466 0.10410 2.81945 D19 -1.55639 0.00002 0.00000 0.10925 0.10907 -1.44732 D20 -2.98256 0.00021 0.00000 0.08237 0.08268 -2.89988 D21 -0.81928 0.00002 0.00000 0.08854 0.08837 -0.73091 D22 1.19217 0.00012 0.00000 0.09313 0.09333 1.28550 D23 -1.17384 0.00032 0.00000 0.07848 0.07933 -1.09451 D24 0.98945 0.00014 0.00000 0.08464 0.08501 1.07446 D25 3.00089 0.00024 0.00000 0.08923 0.08998 3.09087 D26 -2.99679 0.00006 0.00000 0.07547 0.07575 -2.92104 D27 -1.05566 -0.00011 0.00000 0.08788 0.08816 -0.96750 D28 1.17780 -0.00009 0.00000 0.08264 0.08296 1.26075 D29 -0.88759 0.00027 0.00000 0.06680 0.06645 -0.82115 D30 1.05354 0.00010 0.00000 0.07920 0.07885 1.13239 D31 -2.99619 0.00012 0.00000 0.07397 0.07365 -2.92254 D32 1.17019 0.00021 0.00000 0.07279 0.07279 1.24298 D33 3.11133 0.00004 0.00000 0.08520 0.08519 -3.08667 D34 -0.93841 0.00005 0.00000 0.07996 0.07999 -0.85842 D35 0.03241 -0.00008 0.00000 -0.13477 -0.13475 -0.10234 D36 2.20036 -0.00017 0.00000 -0.13744 -0.13781 2.06254 D37 -2.05167 -0.00020 0.00000 -0.14663 -0.14657 -2.19824 D38 -2.13293 0.00001 0.00000 -0.14162 -0.14125 -2.27418 D39 0.03501 -0.00008 0.00000 -0.14430 -0.14432 -0.10930 D40 2.06618 -0.00011 0.00000 -0.15349 -0.15308 1.91310 D41 2.12286 0.00004 0.00000 -0.14854 -0.14859 1.97427 D42 -1.99238 -0.00004 0.00000 -0.15122 -0.15166 -2.14403 D43 0.03878 -0.00007 0.00000 -0.16041 -0.16041 -0.12163 D44 -0.59893 -0.00006 0.00000 0.10286 0.10281 -0.49612 D45 2.93368 -0.00008 0.00000 0.08725 0.08687 3.02055 D46 1.12985 -0.00019 0.00000 0.08347 0.08254 1.21239 D47 -2.76470 0.00011 0.00000 0.10594 0.10645 -2.65825 D48 0.76791 0.00010 0.00000 0.09034 0.09050 0.85841 D49 -1.03593 -0.00002 0.00000 0.08655 0.08618 -0.94975 D50 1.50438 0.00006 0.00000 0.11062 0.11074 1.61513 D51 -1.24619 0.00004 0.00000 0.09502 0.09480 -1.15139 D52 -3.05003 -0.00007 0.00000 0.09123 0.09047 -2.95956 D53 1.01570 0.00018 0.00000 0.08674 0.08646 1.10216 D54 2.96118 0.00001 0.00000 0.07871 0.07847 3.03965 D55 -1.21560 0.00022 0.00000 0.08374 0.08345 -1.13215 D56 -1.08897 -0.00008 0.00000 0.07800 0.07842 -1.01055 D57 0.85650 -0.00025 0.00000 0.06997 0.07044 0.92694 D58 2.96291 -0.00004 0.00000 0.07501 0.07542 3.03832 D59 3.13290 0.00005 0.00000 0.08292 0.08292 -3.06737 D60 -1.20481 -0.00012 0.00000 0.07489 0.07494 -1.12987 D61 0.90160 0.00009 0.00000 0.07993 0.07991 0.98151 D62 1.91842 0.00025 0.00000 0.06807 0.06642 1.98484 D63 -0.02666 0.00005 0.00000 0.04437 0.04457 0.01791 D64 -2.69909 0.00020 0.00000 0.06409 0.06390 -2.63518 D65 -1.23186 0.00025 0.00000 0.08316 0.08185 -1.15001 D66 3.10624 0.00005 0.00000 0.05946 0.06000 -3.11694 D67 0.43382 0.00021 0.00000 0.07918 0.07934 0.51315 D68 0.02963 -0.00006 0.00000 -0.02532 -0.02582 0.00381 D69 -3.10509 -0.00007 0.00000 -0.03725 -0.03802 3.14007 D70 0.02350 0.00000 0.00000 -0.10192 -0.10164 -0.07814 D71 -1.83495 0.00000 0.00000 -0.07580 -0.07596 -1.91091 D72 1.80471 0.00021 0.00000 -0.08803 -0.08841 1.71630 D73 1.87141 -0.00003 0.00000 -0.07018 -0.06979 1.80163 D74 0.01297 -0.00003 0.00000 -0.04406 -0.04411 -0.03114 D75 -2.63056 0.00019 0.00000 -0.05630 -0.05655 -2.68711 D76 -1.77334 -0.00014 0.00000 -0.09266 -0.09204 -1.86539 D77 2.65139 -0.00014 0.00000 -0.06655 -0.06636 2.58503 D78 0.00786 0.00008 0.00000 -0.07878 -0.07881 -0.07094 D79 -1.94773 -0.00030 0.00000 0.05261 0.05420 -1.89354 D80 1.18848 0.00000 0.00000 0.04960 0.05094 1.23941 D81 0.00476 -0.00001 0.00000 0.03007 0.02976 0.03453 D82 3.14097 0.00030 0.00000 0.02707 0.02650 -3.11571 D83 2.68286 -0.00031 0.00000 0.04002 0.04009 2.72296 D84 -0.46412 0.00000 0.00000 0.03701 0.03684 -0.42728 D85 -0.02153 0.00005 0.00000 -0.00222 -0.00167 -0.02320 D86 3.12432 -0.00019 0.00000 0.00016 0.00091 3.12523 Item Value Threshold Converged? Maximum Force 0.002387 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.332939 0.001800 NO RMS Displacement 0.080233 0.001200 NO Predicted change in Energy=-2.069309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.307250 -0.705254 -0.643497 2 6 0 -2.309579 0.691691 -0.679538 3 6 0 -1.383102 1.367717 0.108410 4 6 0 -1.014246 0.801448 1.432679 5 6 0 -0.930825 -0.717062 1.437518 6 6 0 -1.367349 -1.341016 0.159693 7 1 0 -1.228498 2.451361 -0.014965 8 1 0 -0.047576 1.243964 1.794151 9 1 0 0.114396 -1.042778 1.691990 10 1 0 -1.210156 -2.428791 0.080382 11 1 0 -2.926276 -1.280739 -1.346351 12 1 0 -2.919454 1.228805 -1.419398 13 1 0 -1.588870 -1.120531 2.255506 14 1 0 -1.807736 1.127900 2.160936 15 6 0 1.439837 1.092173 -0.177904 16 6 0 0.307145 0.711500 -1.074326 17 6 0 0.279968 -0.701750 -1.126781 18 6 0 1.419002 -1.196287 -0.301036 19 1 0 -0.009612 1.388646 -1.872741 20 1 0 -0.117406 -1.308158 -1.944196 21 8 0 2.082074 -0.084959 0.269212 22 8 0 1.868929 -2.298527 -0.023521 23 8 0 1.897816 2.149062 0.231591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397412 0.000000 3 C 2.390946 1.391485 0.000000 4 C 2.872720 2.480200 1.486743 0.000000 5 C 2.495057 2.892659 2.513441 1.520808 0.000000 6 C 1.390223 2.392489 2.709264 2.517008 1.487518 7 H 3.394552 2.169523 1.101549 2.205401 3.498175 8 H 3.853272 3.397175 2.154221 1.122913 2.180124 9 H 3.381241 3.808961 3.249725 2.177670 1.123982 10 H 2.167532 3.394646 3.800548 3.507354 2.202240 11 H 1.099263 2.171506 3.392938 3.964135 3.471236 12 H 2.171957 1.099013 2.171144 3.456413 3.987858 13 H 3.015418 3.523926 3.292984 2.168235 1.124684 14 H 3.387449 2.917261 2.109666 1.125413 2.167070 15 C 4.181887 3.803963 2.850769 2.949749 3.391601 16 C 3.004641 2.646411 2.164814 2.835355 3.143679 17 C 2.631971 2.974467 2.928171 3.238121 2.835822 18 C 3.774036 4.196432 3.820150 3.594080 2.962079 19 H 3.342843 2.683156 2.410783 3.504268 4.029945 20 H 2.617390 3.225582 3.602149 4.081427 3.528036 21 O 4.525922 4.559598 3.760794 3.424409 3.292728 22 O 4.512578 5.179932 4.902495 4.476948 3.531896 23 O 5.157080 4.544915 3.374922 3.426190 4.203587 6 7 8 9 10 6 C 0.000000 7 H 3.798936 0.000000 8 H 3.330972 2.474932 0.000000 9 H 2.152313 4.114131 2.294746 0.000000 10 H 1.101932 4.881118 4.216364 2.504546 0.000000 11 H 2.168422 4.310871 4.952150 4.305093 2.509712 12 H 3.392128 2.515235 4.309850 4.903577 4.306860 13 H 2.118990 4.247743 2.859943 1.795748 2.566346 14 H 3.208498 2.611821 1.801712 2.937064 4.163635 15 C 3.730237 2.998992 2.474761 3.132302 4.414336 16 C 2.922251 2.550992 2.938963 3.281333 3.673824 17 C 2.185710 3.667930 3.524901 2.844149 2.580772 18 C 2.827891 4.516241 3.534895 2.386988 2.928655 19 H 3.664054 2.463003 3.669942 4.316771 4.452957 20 H 2.447404 4.369261 4.526968 3.653219 2.559070 21 O 3.672628 4.180140 2.937157 2.610263 4.045737 22 O 3.379925 5.670588 4.418842 2.756496 3.083591 23 O 4.779866 3.150558 2.654308 3.937156 5.535259 11 12 13 14 15 11 H 0.000000 12 H 2.510616 0.000000 13 H 3.845477 4.560126 0.000000 14 H 4.399287 3.750318 2.261037 0.000000 15 C 5.104793 4.534687 4.471086 4.002272 0.000000 16 C 3.807627 3.285973 4.247233 3.887548 1.493812 17 C 3.265492 3.748195 3.886875 4.302930 2.337481 18 C 4.470040 5.094507 3.948283 4.677070 2.291865 19 H 3.988688 2.949280 5.082564 4.424001 2.249726 20 H 2.871920 3.816158 4.453977 5.063961 3.362495 21 O 5.396620 5.439914 4.300420 4.492246 1.413514 22 O 5.077378 6.108941 4.305580 5.479975 3.421228 23 O 6.125789 5.174816 5.190708 4.300728 1.222475 16 17 18 19 20 16 C 0.000000 17 C 1.414484 0.000000 18 C 2.339627 1.491248 0.000000 19 H 1.093768 2.238318 3.345605 0.000000 20 H 2.239628 1.092614 2.252341 2.699902 0.000000 21 O 2.364279 2.361527 1.414177 3.336858 3.351582 22 O 3.550158 2.508322 1.222449 4.532524 2.935192 23 O 2.510425 3.548201 3.421157 2.940191 4.554946 21 22 23 21 O 0.000000 22 O 2.242990 0.000000 23 O 2.241923 4.454993 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 2.257144 0.869834 -0.593957 2 6 0 2.345535 -0.518959 -0.721243 3 6 0 1.464569 -1.300911 0.019486 4 6 0 1.064931 -0.846226 1.377410 5 6 0 0.888023 0.660674 1.481391 6 6 0 1.281910 1.392536 0.247722 7 1 0 1.376776 -2.381650 -0.174691 8 1 0 0.128337 -1.370228 1.707785 9 1 0 -0.174633 0.903938 1.755105 10 1 0 1.057719 2.471389 0.239468 11 1 0 2.837668 1.527118 -1.256791 12 1 0 2.985452 -0.967918 -1.493754 13 1 0 1.522054 1.049675 2.324954 14 1 0 1.878935 -1.169970 2.083910 15 6 0 -1.370725 -1.181994 -0.252272 16 6 0 -0.266002 -0.674386 -1.120255 17 6 0 -0.326180 0.738249 -1.080166 18 6 0 -1.491397 1.106535 -0.225501 19 1 0 0.089841 -1.277074 -1.960773 20 1 0 0.030910 1.420136 -1.855615 21 8 0 -2.083179 -0.078477 0.269916 22 8 0 -2.007729 2.158413 0.122831 23 8 0 -1.761580 -2.289627 0.086592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2174860 0.8784460 0.6724102 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 470.1486351199 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998851 -0.032787 -0.000748 -0.034946 Ang= -5.49 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) = -0.498706943283E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.002535852 0.000781348 -0.001585558 2 6 -0.002084856 -0.000818190 -0.002205145 3 6 0.000585889 0.002519817 0.000043226 4 6 0.001151539 -0.000276758 0.001695932 5 6 0.001173532 -0.000093640 0.001438215 6 6 0.001430299 -0.002333362 0.000439495 7 1 0.000171200 0.000548877 0.000047705 8 1 0.000682801 -0.000058804 -0.000205605 9 1 0.000282388 -0.000239981 0.000268746 10 1 0.000450061 -0.000381620 -0.000308473 11 1 0.000051390 -0.000012042 -0.000588056 12 1 0.000007016 -0.000031610 -0.000531414 13 1 -0.000893414 -0.000257210 0.000489649 14 1 -0.000186790 0.000443599 0.001003778 15 6 -0.000901070 -0.003062116 0.000117680 16 6 0.003523010 -0.004769289 0.000959846 17 6 0.003465007 0.004766330 0.001812741 18 6 -0.001366737 0.003056880 0.001204382 19 1 -0.000448627 -0.000598482 0.000782798 20 1 0.000285847 0.000402573 0.000429907 21 8 -0.001869687 0.000142438 -0.002042513 22 8 -0.001491041 0.005862137 -0.001226231 23 8 -0.001481907 -0.005590896 -0.002041109 ------------------------------------------------------------------- Cartesian Forces: Max 0.005862137 RMS 0.001817680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006724454 RMS 0.001398639 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 5 6 7 8 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07425 0.00180 0.00691 0.00864 0.01156 Eigenvalues --- 0.01532 0.01944 0.02155 0.02321 0.02554 Eigenvalues --- 0.03042 0.03203 0.03258 0.03750 0.03868 Eigenvalues --- 0.04057 0.05016 0.05135 0.05222 0.05388 Eigenvalues --- 0.06535 0.07053 0.07204 0.07514 0.08283 Eigenvalues --- 0.08727 0.08870 0.09127 0.09771 0.10525 Eigenvalues --- 0.11842 0.13071 0.13082 0.14895 0.15612 Eigenvalues --- 0.15784 0.20083 0.22572 0.25001 0.25034 Eigenvalues --- 0.27821 0.30350 0.30994 0.31105 0.31156 Eigenvalues --- 0.31247 0.31837 0.32603 0.33450 0.33473 Eigenvalues --- 0.33765 0.33772 0.34409 0.34454 0.34991 Eigenvalues --- 0.36444 0.39166 0.43007 0.43541 0.47913 Eigenvalues --- 0.62491 0.94966 0.97485 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57964 -0.56388 0.15624 0.14212 -0.13729 R2 R4 R1 D83 D8 1 0.12520 0.12476 -0.12310 -0.11862 0.11345 RFO step: Lambda0=5.683582651D-06 Lambda=-9.81648918D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03567566 RMS(Int)= 0.00053211 Iteration 2 RMS(Cart)= 0.00068485 RMS(Int)= 0.00012345 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00012345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 0.00028 0.00000 -0.00046 -0.00034 2.64038 R2 2.62714 0.00348 0.00000 0.00921 0.00930 2.63644 R3 2.07731 0.00035 0.00000 0.00075 0.00075 2.07806 R4 2.62953 0.00341 0.00000 0.00833 0.00836 2.63788 R5 2.07683 0.00034 0.00000 0.00102 0.00102 2.07786 R6 2.80954 0.00297 0.00000 0.00729 0.00730 2.81684 R7 2.08163 0.00056 0.00000 0.00162 0.00162 2.08325 R8 4.09090 0.00041 0.00000 -0.00235 -0.00239 4.08851 R9 2.87391 0.00082 0.00000 0.00443 0.00438 2.87829 R10 2.12200 0.00050 0.00000 0.00194 0.00194 2.12394 R11 2.12672 0.00091 0.00000 0.00227 0.00227 2.12899 R12 2.81100 0.00210 0.00000 0.00490 0.00485 2.81585 R13 2.12402 0.00039 0.00000 0.00060 0.00060 2.12461 R14 2.12535 0.00097 0.00000 0.00311 0.00311 2.12846 R15 2.08235 0.00046 0.00000 0.00096 0.00096 2.08331 R16 4.13039 0.00016 0.00000 -0.01747 -0.01747 4.11292 R17 2.82289 -0.00469 0.00000 -0.01172 -0.01175 2.81115 R18 2.67115 -0.00570 0.00000 -0.01036 -0.01033 2.66082 R19 2.31014 -0.00607 0.00000 -0.00507 -0.00507 2.30507 R20 2.67299 -0.00672 0.00000 -0.01129 -0.01140 2.66159 R21 2.06692 -0.00081 0.00000 -0.00205 -0.00205 2.06487 R22 2.81805 -0.00468 0.00000 -0.00944 -0.00944 2.80861 R23 2.06474 -0.00065 0.00000 -0.00080 -0.00080 2.06394 R24 2.67241 -0.00569 0.00000 -0.01095 -0.01091 2.66150 R25 2.31009 -0.00611 0.00000 -0.00507 -0.00507 2.30502 A1 2.06370 -0.00040 0.00000 -0.00143 -0.00155 2.06215 A2 2.10124 -0.00004 0.00000 -0.00040 -0.00035 2.10089 A3 2.10681 0.00037 0.00000 0.00103 0.00108 2.10789 A4 2.06003 -0.00052 0.00000 0.00077 0.00059 2.06062 A5 2.10232 0.00003 0.00000 -0.00099 -0.00092 2.10140 A6 2.10977 0.00042 0.00000 -0.00069 -0.00060 2.10917 A7 2.07662 0.00079 0.00000 0.00854 0.00839 2.08501 A8 2.10361 -0.00025 0.00000 -0.00055 -0.00051 2.10311 A9 1.63405 -0.00060 0.00000 -0.00897 -0.00898 1.62508 A10 2.02598 -0.00034 0.00000 -0.00299 -0.00295 2.02303 A11 1.74922 -0.00047 0.00000 -0.00528 -0.00542 1.74380 A12 1.69857 0.00059 0.00000 0.00236 0.00250 1.70107 A13 1.97877 -0.00040 0.00000 0.00175 0.00123 1.97999 A14 1.92859 0.00018 0.00000 -0.00364 -0.00350 1.92509 A15 1.86605 0.00022 0.00000 0.00427 0.00443 1.87048 A16 1.92329 -0.00023 0.00000 -0.00188 -0.00176 1.92153 A17 1.90313 0.00037 0.00000 0.00237 0.00254 1.90567 A18 1.85912 -0.00010 0.00000 -0.00287 -0.00294 1.85618 A19 1.98231 -0.00015 0.00000 0.00011 -0.00044 1.98187 A20 1.91886 -0.00018 0.00000 0.00112 0.00123 1.92009 A21 1.90542 0.00033 0.00000 0.00124 0.00146 1.90688 A22 1.92392 -0.00008 0.00000 -0.00205 -0.00185 1.92206 A23 1.87822 0.00010 0.00000 -0.00341 -0.00326 1.87495 A24 1.84988 0.00002 0.00000 0.00316 0.00307 1.85294 A25 2.09772 0.00081 0.00000 -0.00337 -0.00351 2.09421 A26 2.10168 -0.00023 0.00000 0.00154 0.00160 2.10328 A27 1.60655 -0.00054 0.00000 0.00533 0.00527 1.61182 A28 2.01976 -0.00041 0.00000 0.00055 0.00064 2.02041 A29 1.73327 -0.00041 0.00000 0.00351 0.00343 1.73670 A30 1.71009 0.00054 0.00000 -0.00564 -0.00552 1.70457 A31 1.89876 0.00205 0.00000 0.00666 0.00658 1.90534 A32 2.35378 -0.00019 0.00000 -0.00065 -0.00062 2.35316 A33 2.03063 -0.00185 0.00000 -0.00599 -0.00595 2.02468 A34 1.75883 -0.00011 0.00000 -0.01035 -0.01027 1.74857 A35 1.88402 0.00093 0.00000 -0.00239 -0.00279 1.88123 A36 1.55583 -0.00051 0.00000 0.00517 0.00539 1.56122 A37 1.86652 -0.00075 0.00000 -0.00115 -0.00116 1.86536 A38 2.09425 0.00051 0.00000 0.00402 0.00402 2.09827 A39 2.19681 0.00014 0.00000 0.00070 0.00071 2.19752 A40 1.85967 0.00110 0.00000 0.01094 0.01052 1.87019 A41 1.72416 -0.00038 0.00000 0.00635 0.00665 1.73081 A42 1.57470 -0.00051 0.00000 -0.00832 -0.00822 1.56649 A43 1.87143 -0.00067 0.00000 -0.00339 -0.00348 1.86796 A44 2.20093 0.00005 0.00000 -0.00102 -0.00091 2.20002 A45 2.10365 0.00056 0.00000 0.00075 0.00072 2.10437 A46 1.89738 0.00199 0.00000 0.00733 0.00726 1.90464 A47 2.35441 -0.00010 0.00000 -0.00065 -0.00065 2.35376 A48 2.03137 -0.00189 0.00000 -0.00659 -0.00659 2.02478 A49 1.89004 -0.00261 0.00000 -0.00866 -0.00868 1.88136 D1 -0.01748 0.00004 0.00000 0.01068 0.01067 -0.00682 D2 2.96626 -0.00039 0.00000 0.00417 0.00413 2.97039 D3 -2.99826 0.00051 0.00000 0.01619 0.01620 -2.98206 D4 -0.01452 0.00008 0.00000 0.00968 0.00967 -0.00485 D5 0.58552 0.00008 0.00000 0.00762 0.00757 0.59309 D6 -2.94880 0.00048 0.00000 0.00400 0.00400 -2.94480 D7 -1.19488 0.00075 0.00000 0.00085 0.00098 -1.19391 D8 -2.71742 -0.00043 0.00000 0.00196 0.00187 -2.71555 D9 0.03144 -0.00003 0.00000 -0.00167 -0.00169 0.02975 D10 1.78536 0.00024 0.00000 -0.00482 -0.00472 1.78064 D11 -0.61238 0.00006 0.00000 0.00780 0.00789 -0.60449 D12 2.95656 -0.00040 0.00000 -0.00468 -0.00471 2.95186 D13 1.19910 -0.00068 0.00000 -0.00186 -0.00207 1.19704 D14 2.68777 0.00053 0.00000 0.01436 0.01448 2.70225 D15 -0.02647 0.00007 0.00000 0.00188 0.00189 -0.02459 D16 -1.78393 -0.00021 0.00000 0.00470 0.00453 -1.77941 D17 0.65048 -0.00006 0.00000 -0.04561 -0.04562 0.60486 D18 2.81945 -0.00052 0.00000 -0.04962 -0.04974 2.76971 D19 -1.44732 -0.00042 0.00000 -0.05251 -0.05256 -1.49988 D20 -2.89988 0.00039 0.00000 -0.03324 -0.03316 -2.93304 D21 -0.73091 -0.00008 0.00000 -0.03725 -0.03728 -0.76819 D22 1.28550 0.00002 0.00000 -0.04014 -0.04010 1.24540 D23 -1.09451 0.00070 0.00000 -0.03431 -0.03411 -1.12862 D24 1.07446 0.00024 0.00000 -0.03831 -0.03823 1.03623 D25 3.09087 0.00034 0.00000 -0.04120 -0.04105 3.04982 D26 -2.92104 -0.00001 0.00000 -0.03314 -0.03305 -2.95408 D27 -0.96750 -0.00058 0.00000 -0.03962 -0.03956 -1.00706 D28 1.26075 -0.00041 0.00000 -0.03737 -0.03730 1.22346 D29 -0.82115 0.00057 0.00000 -0.02748 -0.02750 -0.84864 D30 1.13239 0.00000 0.00000 -0.03397 -0.03400 1.09839 D31 -2.92254 0.00017 0.00000 -0.03171 -0.03175 -2.95429 D32 1.24298 0.00027 0.00000 -0.03124 -0.03122 1.21176 D33 -3.08667 -0.00030 0.00000 -0.03772 -0.03772 -3.12439 D34 -0.85842 -0.00014 0.00000 -0.03547 -0.03547 -0.89388 D35 -0.10234 0.00026 0.00000 0.06022 0.06018 -0.04216 D36 2.06254 -0.00011 0.00000 0.05847 0.05837 2.12091 D37 -2.19824 0.00000 0.00000 0.06361 0.06359 -2.13464 D38 -2.27418 0.00049 0.00000 0.06519 0.06524 -2.20894 D39 -0.10930 0.00013 0.00000 0.06344 0.06343 -0.04588 D40 1.91310 0.00024 0.00000 0.06857 0.06865 1.98176 D41 1.97427 0.00053 0.00000 0.06834 0.06832 2.04258 D42 -2.14403 0.00016 0.00000 0.06659 0.06650 -2.07753 D43 -0.12163 0.00027 0.00000 0.07173 0.07173 -0.04990 D44 -0.49612 -0.00022 0.00000 -0.04507 -0.04509 -0.54121 D45 3.02055 -0.00062 0.00000 -0.04187 -0.04195 2.97859 D46 1.21239 -0.00091 0.00000 -0.03745 -0.03765 1.17474 D47 -2.65825 0.00020 0.00000 -0.04504 -0.04495 -2.70320 D48 0.85841 -0.00020 0.00000 -0.04185 -0.04181 0.81660 D49 -0.94975 -0.00049 0.00000 -0.03742 -0.03751 -0.98726 D50 1.61513 0.00017 0.00000 -0.04582 -0.04581 1.56931 D51 -1.15139 -0.00024 0.00000 -0.04262 -0.04267 -1.19407 D52 -2.95956 -0.00052 0.00000 -0.03820 -0.03837 -2.99792 D53 1.10216 0.00038 0.00000 -0.03719 -0.03723 1.06493 D54 3.03965 -0.00018 0.00000 -0.03539 -0.03542 3.00423 D55 -1.13215 0.00026 0.00000 -0.03553 -0.03558 -1.16773 D56 -1.01055 -0.00028 0.00000 -0.03537 -0.03527 -1.04582 D57 0.92694 -0.00084 0.00000 -0.03357 -0.03347 0.89348 D58 3.03832 -0.00040 0.00000 -0.03371 -0.03362 3.00471 D59 -3.06737 0.00011 0.00000 -0.03534 -0.03534 -3.10271 D60 -1.12987 -0.00045 0.00000 -0.03354 -0.03354 -1.16341 D61 0.98151 -0.00001 0.00000 -0.03368 -0.03369 0.94782 D62 1.98484 0.00054 0.00000 -0.02278 -0.02312 1.96172 D63 0.01791 -0.00018 0.00000 -0.01553 -0.01552 0.00239 D64 -2.63518 0.00000 0.00000 -0.02187 -0.02194 -2.65713 D65 -1.15001 0.00024 0.00000 -0.02630 -0.02654 -1.17655 D66 -3.11694 -0.00048 0.00000 -0.01905 -0.01895 -3.13589 D67 0.51315 -0.00030 0.00000 -0.02539 -0.02537 0.48778 D68 0.00381 0.00008 0.00000 0.00317 0.00310 0.00691 D69 3.14007 0.00032 0.00000 0.00596 0.00582 -3.13730 D70 -0.07814 0.00005 0.00000 0.04441 0.04454 -0.03360 D71 -1.91091 0.00030 0.00000 0.03426 0.03424 -1.87666 D72 1.71630 0.00030 0.00000 0.04183 0.04179 1.75809 D73 1.80163 -0.00001 0.00000 0.03117 0.03125 1.83288 D74 -0.03114 0.00024 0.00000 0.02101 0.02096 -0.01018 D75 -2.68711 0.00024 0.00000 0.02859 0.02850 -2.65861 D76 -1.86539 -0.00009 0.00000 0.03914 0.03929 -1.82609 D77 2.58503 0.00016 0.00000 0.02899 0.02900 2.61404 D78 -0.07094 0.00015 0.00000 0.03656 0.03654 -0.03440 D79 -1.89354 -0.00098 0.00000 -0.03296 -0.03269 -1.92623 D80 1.23941 -0.00044 0.00000 -0.01993 -0.01967 1.21975 D81 0.03453 -0.00013 0.00000 -0.01959 -0.01969 0.01484 D82 -3.11571 0.00042 0.00000 -0.00655 -0.00666 -3.12237 D83 2.72296 -0.00027 0.00000 -0.02715 -0.02719 2.69577 D84 -0.42728 0.00028 0.00000 -0.01412 -0.01416 -0.44144 D85 -0.02320 0.00004 0.00000 0.00980 0.00991 -0.01328 D86 3.12523 -0.00040 0.00000 -0.00052 -0.00038 3.12485 Item Value Threshold Converged? Maximum Force 0.006724 0.000450 NO RMS Force 0.001399 0.000300 NO Maximum Displacement 0.139278 0.001800 NO RMS Displacement 0.035628 0.001200 NO Predicted change in Energy=-5.432079D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310847 -0.698464 -0.658386 2 6 0 -2.309134 0.698678 -0.673965 3 6 0 -1.374474 1.363181 0.121901 4 6 0 -0.984841 0.779974 1.437181 5 6 0 -0.953726 -0.742830 1.439529 6 6 0 -1.373626 -1.348953 0.144676 7 1 0 -1.214746 2.448175 0.009742 8 1 0 0.010235 1.187062 1.764816 9 1 0 0.071953 -1.106289 1.722238 10 1 0 -1.213655 -2.435617 0.050089 11 1 0 -2.923398 -1.261766 -1.377225 12 1 0 -2.916552 1.247710 -1.407876 13 1 0 -1.652863 -1.127427 2.234460 14 1 0 -1.738364 1.136084 2.195233 15 6 0 1.428839 1.113976 -0.211994 16 6 0 0.296104 0.706809 -1.086105 17 6 0 0.283211 -0.701394 -1.109344 18 6 0 1.414850 -1.160991 -0.262518 19 1 0 -0.041279 1.364150 -1.891110 20 1 0 -0.092934 -1.327433 -1.921421 21 8 0 2.077334 -0.038611 0.271316 22 8 0 1.870120 -2.248975 0.048689 23 8 0 1.889023 2.181362 0.157888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397230 0.000000 3 C 2.395000 1.395907 0.000000 4 C 2.887122 2.493452 1.490606 0.000000 5 C 2.498998 2.895157 2.519614 1.523123 0.000000 6 C 1.395144 2.395442 2.712230 2.520725 1.490082 7 H 3.398407 2.173909 1.102408 2.207562 3.506413 8 H 3.848966 3.400830 2.155831 1.123940 2.181632 9 H 3.392850 3.830049 3.278950 2.180839 1.124297 10 H 2.173353 3.398254 3.802878 3.509473 2.205365 11 H 1.099662 2.171459 3.396600 3.980903 3.476062 12 H 2.171684 1.099554 2.175214 3.470539 3.990320 13 H 2.997584 3.496325 3.277733 2.172575 1.126331 14 H 3.440414 2.957939 2.117238 1.126612 2.171880 15 C 4.179648 3.789239 2.834106 2.942310 3.442655 16 C 2.992312 2.637649 2.163547 2.830750 3.168967 17 C 2.632965 2.978256 2.919992 3.207366 2.833457 18 C 3.775111 4.182788 3.781475 3.523470 2.946519 19 H 3.305288 2.658470 2.414462 3.508432 4.045377 20 H 2.628687 3.251586 3.613435 4.064095 3.518338 21 O 4.533860 4.547335 3.728583 3.377313 3.323849 22 O 4.514923 5.164983 4.855968 4.387852 3.489558 23 O 5.157384 4.529333 3.364689 3.443773 4.274895 6 7 8 9 10 6 C 0.000000 7 H 3.802844 0.000000 8 H 3.312295 2.484203 0.000000 9 H 2.153436 4.149994 2.294576 0.000000 10 H 1.102441 4.883958 4.190704 2.493188 0.000000 11 H 2.173840 4.313563 4.947260 4.313116 2.517612 12 H 3.396130 2.519306 4.316913 4.926469 4.311893 13 H 2.119963 4.233939 2.888481 1.799391 2.583745 14 H 3.242411 2.602331 1.801516 2.920481 4.199287 15 C 3.747938 2.969478 2.434246 3.242217 4.432953 16 C 2.920441 2.552627 2.905187 3.350277 3.666763 17 C 2.176466 3.662787 3.449866 2.868175 2.567571 18 C 2.824311 4.473811 3.405346 2.397003 2.937930 19 H 3.644242 2.483017 3.660574 4.378604 4.425036 20 H 2.430923 4.386692 4.463369 3.654086 2.524072 21 O 3.693529 4.134044 2.829438 2.695675 4.077400 22 O 3.367661 5.619709 4.267389 2.709226 3.089419 23 O 4.807096 3.118737 2.664712 4.069101 5.563697 11 12 13 14 15 11 H 0.000000 12 H 2.509673 0.000000 13 H 3.831001 4.528222 0.000000 14 H 4.462785 3.792490 2.265465 0.000000 15 C 5.093514 4.508930 4.528345 3.978242 0.000000 16 C 3.784869 3.273725 4.264861 3.884652 1.487596 17 C 3.266208 3.758538 3.887275 4.287577 2.326643 18 C 4.480304 5.086721 3.955615 4.610842 2.275571 19 H 3.932699 2.917923 5.081878 4.430611 2.245721 20 H 2.883051 3.855893 4.443503 5.071804 3.346403 21 O 5.405656 5.423395 4.353599 4.431808 1.408045 22 O 5.097610 6.104148 4.294982 5.393277 3.401782 23 O 6.113190 5.139735 5.273063 4.289676 1.219793 16 17 18 19 20 16 C 0.000000 17 C 1.408453 0.000000 18 C 2.327781 1.486254 0.000000 19 H 1.092684 2.232246 3.339006 0.000000 20 H 2.233213 1.092190 2.247904 2.692249 0.000000 21 O 2.360301 2.358894 1.408404 3.336517 3.343534 22 O 3.535808 2.500866 1.219766 4.524482 2.929873 23 O 2.501842 3.534797 3.401897 2.931261 4.534680 21 22 23 21 O 0.000000 22 O 2.231189 0.000000 23 O 2.230831 4.431722 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 2.289339 0.769238 -0.635274 2 6 0 2.324110 -0.626509 -0.689432 3 6 0 1.406211 -1.336897 0.086047 4 6 0 0.999999 -0.800637 1.416206 5 6 0 0.929146 0.720192 1.460547 6 6 0 1.334550 1.372626 0.183706 7 1 0 1.274984 -2.422168 -0.056327 8 1 0 0.015517 -1.242422 1.730629 9 1 0 -0.105989 1.048842 1.751284 10 1 0 1.146379 2.456952 0.118867 11 1 0 2.887792 1.367974 -1.337147 12 1 0 2.946482 -1.139021 -1.437097 13 1 0 1.617106 1.100747 2.267090 14 1 0 1.761701 -1.157817 2.165530 15 6 0 -1.402272 -1.151690 -0.246035 16 6 0 -0.279561 -0.691127 -1.106468 17 6 0 -0.303399 0.717038 -1.090786 18 6 0 -1.447607 1.123396 -0.233692 19 1 0 0.075776 -1.316940 -1.928691 20 1 0 0.057197 1.374883 -1.884567 21 8 0 -2.081176 -0.030199 0.267716 22 8 0 -1.931471 2.190124 0.106597 23 8 0 -1.834858 -2.240526 0.093377 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218643 0.8809628 0.6758513 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 470.6569213092 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.014137 0.001006 0.015080 Ang= 2.37 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) = -0.503338426458E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000581524 0.000309166 0.000944169 2 6 0.000712429 -0.000258841 0.000876065 3 6 -0.000551677 -0.000865860 -0.000209843 4 6 -0.000402141 -0.000499134 -0.000448655 5 6 -0.000318639 0.000464604 -0.000187811 6 6 -0.000230034 0.000816115 -0.000677848 7 1 -0.000137279 -0.000176712 0.000100481 8 1 -0.000030734 -0.000191014 -0.000190112 9 1 -0.000144019 0.000085488 0.000206220 10 1 -0.000108672 0.000155427 -0.000102339 11 1 0.000208058 0.000021337 0.000059371 12 1 0.000211065 -0.000027155 0.000078548 13 1 -0.000046302 0.000310633 -0.000232741 14 1 0.000277794 -0.000175821 -0.000071844 15 6 -0.000217092 0.000914115 0.000350955 16 6 -0.000619062 0.001737353 -0.001076604 17 6 -0.001300078 -0.001680229 -0.000353478 18 6 0.000124089 -0.000851063 -0.000282402 19 1 -0.000298582 0.000135479 -0.000092183 20 1 0.000125542 -0.000176251 -0.000184798 21 8 0.000654150 0.000019254 0.000716852 22 8 0.000638579 -0.002173618 0.000501418 23 8 0.000871080 0.002106725 0.000276581 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173618 RMS 0.000652143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002305058 RMS 0.000495498 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 1 2 3 4 5 6 8 9 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07388 -0.00109 0.00575 0.00976 0.01163 Eigenvalues --- 0.01542 0.01841 0.02156 0.02329 0.02555 Eigenvalues --- 0.03050 0.03169 0.03249 0.03746 0.03862 Eigenvalues --- 0.04048 0.04997 0.05127 0.05226 0.05377 Eigenvalues --- 0.06493 0.07049 0.07206 0.07522 0.08301 Eigenvalues --- 0.08725 0.08897 0.09164 0.09771 0.10534 Eigenvalues --- 0.11840 0.13052 0.13096 0.14877 0.15601 Eigenvalues --- 0.15769 0.20102 0.22667 0.25002 0.25059 Eigenvalues --- 0.27899 0.30381 0.30994 0.31109 0.31156 Eigenvalues --- 0.31255 0.31812 0.32961 0.33450 0.33476 Eigenvalues --- 0.33765 0.33776 0.34412 0.34454 0.35018 Eigenvalues --- 0.36585 0.39171 0.42988 0.44550 0.48338 Eigenvalues --- 0.62835 0.94968 0.98102 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57754 0.56749 -0.15230 -0.14144 0.13633 R2 R4 R1 D83 D8 1 -0.12841 -0.12828 0.12253 0.11802 -0.11280 RFO step: Lambda0=3.207215593D-07 Lambda=-1.49594977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07717227 RMS(Int)= 0.00260802 Iteration 2 RMS(Cart)= 0.00330564 RMS(Int)= 0.00057922 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00057920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64038 -0.00069 0.00000 -0.00816 -0.00754 2.63284 R2 2.63644 -0.00129 0.00000 -0.00883 -0.00855 2.62789 R3 2.07806 -0.00017 0.00000 -0.00194 -0.00194 2.07612 R4 2.63788 -0.00134 0.00000 -0.01194 -0.01164 2.62624 R5 2.07786 -0.00018 0.00000 -0.00146 -0.00146 2.07640 R6 2.81684 -0.00066 0.00000 -0.00535 -0.00545 2.81138 R7 2.08325 -0.00020 0.00000 -0.00153 -0.00153 2.08172 R8 4.08851 -0.00007 0.00000 0.01787 0.01788 4.10640 R9 2.87829 -0.00091 0.00000 -0.01386 -0.01410 2.86419 R10 2.12394 -0.00015 0.00000 -0.00029 -0.00029 2.12365 R11 2.12899 -0.00029 0.00000 -0.00345 -0.00345 2.12554 R12 2.81585 -0.00037 0.00000 -0.00115 -0.00126 2.81459 R13 2.12461 -0.00011 0.00000 -0.00205 -0.00205 2.12256 R14 2.12846 -0.00024 0.00000 -0.00124 -0.00124 2.12721 R15 2.08331 -0.00016 0.00000 -0.00179 -0.00179 2.08152 R16 4.11292 -0.00021 0.00000 -0.02875 -0.02898 4.08394 R17 2.81115 0.00153 0.00000 0.00957 0.00959 2.82074 R18 2.66082 0.00194 0.00000 0.01450 0.01457 2.67539 R19 2.30507 0.00226 0.00000 0.00752 0.00752 2.31259 R20 2.66159 0.00222 0.00000 0.01740 0.01697 2.67856 R21 2.06487 0.00024 0.00000 0.00069 0.00069 2.06556 R22 2.80861 0.00150 0.00000 0.01469 0.01463 2.82325 R23 2.06394 0.00020 0.00000 0.00231 0.00231 2.06625 R24 2.66150 0.00199 0.00000 0.01350 0.01353 2.67503 R25 2.30502 0.00231 0.00000 0.00796 0.00796 2.31299 A1 2.06215 0.00020 0.00000 -0.00280 -0.00355 2.05859 A2 2.10089 0.00001 0.00000 0.00161 0.00193 2.10282 A3 2.10789 -0.00019 0.00000 -0.00078 -0.00045 2.10743 A4 2.06062 0.00022 0.00000 0.00301 0.00224 2.06286 A5 2.10140 0.00000 0.00000 -0.00041 -0.00014 2.10126 A6 2.10917 -0.00021 0.00000 -0.00549 -0.00518 2.10399 A7 2.08501 -0.00028 0.00000 0.01242 0.01169 2.09670 A8 2.10311 0.00009 0.00000 -0.00466 -0.00433 2.09877 A9 1.62508 0.00009 0.00000 -0.01255 -0.01277 1.61231 A10 2.02303 0.00014 0.00000 -0.00376 -0.00335 2.01968 A11 1.74380 0.00027 0.00000 -0.00499 -0.00529 1.73850 A12 1.70107 -0.00024 0.00000 0.00783 0.00828 1.70935 A13 1.97999 0.00014 0.00000 0.00404 0.00137 1.98136 A14 1.92509 0.00000 0.00000 -0.00046 0.00035 1.92544 A15 1.87048 0.00002 0.00000 0.01155 0.01236 1.88284 A16 1.92153 0.00000 0.00000 -0.00694 -0.00626 1.91527 A17 1.90567 -0.00022 0.00000 -0.00355 -0.00270 1.90297 A18 1.85618 0.00006 0.00000 -0.00475 -0.00519 1.85099 A19 1.98187 0.00001 0.00000 -0.00159 -0.00439 1.97747 A20 1.92009 0.00002 0.00000 -0.00151 -0.00085 1.91924 A21 1.90688 -0.00022 0.00000 -0.00905 -0.00809 1.89879 A22 1.92206 0.00009 0.00000 0.00921 0.01014 1.93221 A23 1.87495 0.00007 0.00000 -0.00387 -0.00317 1.87178 A24 1.85294 0.00003 0.00000 0.00716 0.00674 1.85968 A25 2.09421 -0.00032 0.00000 -0.01597 -0.01687 2.07734 A26 2.10328 0.00008 0.00000 -0.00098 -0.00075 2.10252 A27 1.61182 0.00012 0.00000 0.01809 0.01821 1.63003 A28 2.02041 0.00019 0.00000 0.00642 0.00675 2.02716 A29 1.73670 0.00030 0.00000 0.01913 0.01848 1.75517 A30 1.70457 -0.00027 0.00000 -0.01038 -0.00983 1.69474 A31 1.90534 -0.00071 0.00000 -0.00951 -0.00971 1.89563 A32 2.35316 0.00005 0.00000 0.00080 0.00076 2.35392 A33 2.02468 0.00066 0.00000 0.00878 0.00876 2.03344 A34 1.74857 0.00005 0.00000 -0.02264 -0.02156 1.72700 A35 1.88123 -0.00042 0.00000 -0.01860 -0.02053 1.86070 A36 1.56122 0.00018 0.00000 0.01051 0.01118 1.57241 A37 1.86536 0.00027 0.00000 0.00599 0.00566 1.87102 A38 2.09827 -0.00014 0.00000 0.00508 0.00483 2.10310 A39 2.19752 -0.00005 0.00000 0.00357 0.00380 2.20132 A40 1.87019 -0.00037 0.00000 0.01287 0.01095 1.88113 A41 1.73081 0.00013 0.00000 0.01912 0.01967 1.75047 A42 1.56649 0.00017 0.00000 -0.01731 -0.01638 1.55010 A43 1.86796 0.00026 0.00000 0.00024 0.00024 1.86820 A44 2.20002 -0.00005 0.00000 -0.00037 -0.00021 2.19981 A45 2.10437 -0.00020 0.00000 -0.00590 -0.00598 2.09839 A46 1.90464 -0.00071 0.00000 -0.00786 -0.00807 1.89657 A47 2.35376 0.00006 0.00000 0.00020 0.00030 2.35406 A48 2.02478 0.00065 0.00000 0.00765 0.00776 2.03254 A49 1.88136 0.00088 0.00000 0.01146 0.01134 1.89269 D1 -0.00682 0.00001 0.00000 0.02621 0.02618 0.01937 D2 2.97039 0.00006 0.00000 0.00609 0.00590 2.97630 D3 -2.98206 -0.00005 0.00000 0.03953 0.03964 -2.94242 D4 -0.00485 0.00000 0.00000 0.01940 0.01936 0.01451 D5 0.59309 0.00001 0.00000 0.02133 0.02085 0.61394 D6 -2.94480 -0.00013 0.00000 -0.00782 -0.00776 -2.95256 D7 -1.19391 -0.00036 0.00000 -0.00914 -0.00834 -1.20224 D8 -2.71555 0.00009 0.00000 0.00820 0.00760 -2.70795 D9 0.02975 -0.00005 0.00000 -0.02095 -0.02102 0.00873 D10 1.78064 -0.00028 0.00000 -0.02228 -0.02159 1.75905 D11 -0.60449 0.00000 0.00000 0.00956 0.00976 -0.59473 D12 2.95186 0.00011 0.00000 -0.00058 -0.00068 2.95118 D13 1.19704 0.00032 0.00000 -0.00135 -0.00195 1.19509 D14 2.70225 -0.00007 0.00000 0.02927 0.02957 2.73182 D15 -0.02459 0.00004 0.00000 0.01913 0.01914 -0.00545 D16 -1.77941 0.00025 0.00000 0.01836 0.01786 -1.76154 D17 0.60486 -0.00011 0.00000 -0.09708 -0.09714 0.50773 D18 2.76971 0.00000 0.00000 -0.10359 -0.10410 2.66561 D19 -1.49988 0.00008 0.00000 -0.10304 -0.10317 -1.60305 D20 -2.93304 -0.00022 0.00000 -0.08782 -0.08759 -3.02063 D21 -0.76819 -0.00012 0.00000 -0.09433 -0.09455 -0.86274 D22 1.24540 -0.00003 0.00000 -0.09379 -0.09362 1.15178 D23 -1.12862 -0.00030 0.00000 -0.08263 -0.08191 -1.21053 D24 1.03623 -0.00020 0.00000 -0.08913 -0.08887 0.94735 D25 3.04982 -0.00012 0.00000 -0.08859 -0.08794 2.96188 D26 -2.95408 -0.00007 0.00000 -0.07302 -0.07284 -3.02692 D27 -1.00706 0.00012 0.00000 -0.08182 -0.08145 -1.08851 D28 1.22346 0.00003 0.00000 -0.07819 -0.07787 1.14559 D29 -0.84864 -0.00029 0.00000 -0.06403 -0.06460 -0.91324 D30 1.09839 -0.00010 0.00000 -0.07282 -0.07321 1.02517 D31 -2.95429 -0.00018 0.00000 -0.06919 -0.06963 -3.02392 D32 1.21176 -0.00014 0.00000 -0.06706 -0.06718 1.14458 D33 -3.12439 0.00005 0.00000 -0.07585 -0.07579 3.08300 D34 -0.89388 -0.00004 0.00000 -0.07222 -0.07221 -0.96609 D35 -0.04216 0.00008 0.00000 0.13663 0.13657 0.09441 D36 2.12091 0.00021 0.00000 0.14640 0.14602 2.26693 D37 -2.13464 0.00013 0.00000 0.14896 0.14900 -1.98564 D38 -2.20894 -0.00003 0.00000 0.13962 0.13993 -2.06901 D39 -0.04588 0.00010 0.00000 0.14940 0.14938 0.10351 D40 1.98176 0.00003 0.00000 0.15195 0.15236 2.13412 D41 2.04258 0.00003 0.00000 0.15139 0.15125 2.19383 D42 -2.07753 0.00016 0.00000 0.16116 0.16070 -1.91683 D43 -0.04990 0.00009 0.00000 0.16371 0.16368 0.11378 D44 -0.54121 -0.00001 0.00000 -0.10789 -0.10781 -0.64902 D45 2.97859 0.00014 0.00000 -0.07874 -0.07905 2.89954 D46 1.17474 0.00023 0.00000 -0.07893 -0.07976 1.09498 D47 -2.70320 -0.00010 0.00000 -0.11184 -0.11129 -2.81449 D48 0.81660 0.00005 0.00000 -0.08269 -0.08253 0.73407 D49 -0.98726 0.00014 0.00000 -0.08288 -0.08324 -1.07049 D50 1.56931 -0.00022 0.00000 -0.12296 -0.12283 1.44648 D51 -1.19407 -0.00008 0.00000 -0.09382 -0.09407 -1.28814 D52 -2.99792 0.00001 0.00000 -0.09401 -0.09478 -3.09270 D53 1.06493 -0.00023 0.00000 -0.08055 -0.08082 0.98411 D54 3.00423 0.00000 0.00000 -0.06901 -0.06921 2.93502 D55 -1.16773 -0.00015 0.00000 -0.07646 -0.07673 -1.24445 D56 -1.04582 0.00004 0.00000 -0.07100 -0.07076 -1.11659 D57 0.89348 0.00027 0.00000 -0.05946 -0.05916 0.83432 D58 3.00471 0.00011 0.00000 -0.06691 -0.06667 2.93803 D59 -3.10271 -0.00016 0.00000 -0.07959 -0.07962 3.10086 D60 -1.16341 0.00007 0.00000 -0.06805 -0.06802 -1.23142 D61 0.94782 -0.00009 0.00000 -0.07551 -0.07553 0.87229 D62 1.96172 -0.00029 0.00000 -0.06596 -0.06723 1.89449 D63 0.00239 0.00005 0.00000 -0.03845 -0.03807 -0.03568 D64 -2.65713 -0.00008 0.00000 -0.06598 -0.06597 -2.72310 D65 -1.17655 -0.00037 0.00000 -0.09223 -0.09336 -1.26991 D66 -3.13589 -0.00002 0.00000 -0.06473 -0.06419 3.08311 D67 0.48778 -0.00015 0.00000 -0.09226 -0.09210 0.39569 D68 0.00691 -0.00005 0.00000 0.02225 0.02176 0.02867 D69 -3.13730 0.00001 0.00000 0.04298 0.04244 -3.09486 D70 -0.03360 0.00007 0.00000 0.09539 0.09510 0.06149 D71 -1.87666 -0.00004 0.00000 0.06864 0.06834 -1.80832 D72 1.75809 -0.00003 0.00000 0.08274 0.08216 1.84025 D73 1.83288 0.00007 0.00000 0.06467 0.06481 1.89769 D74 -0.01018 -0.00003 0.00000 0.03792 0.03806 0.02788 D75 -2.65861 -0.00003 0.00000 0.05202 0.05188 -2.60673 D76 -1.82609 0.00019 0.00000 0.09483 0.09516 -1.73093 D77 2.61404 0.00008 0.00000 0.06807 0.06840 2.68244 D78 -0.03440 0.00009 0.00000 0.08218 0.08223 0.04783 D79 -1.92623 0.00027 0.00000 -0.04739 -0.04586 -1.97209 D80 1.21975 0.00016 0.00000 -0.04408 -0.04291 1.17684 D81 0.01484 -0.00001 0.00000 -0.02586 -0.02601 -0.01118 D82 -3.12237 -0.00011 0.00000 -0.02255 -0.02307 3.13775 D83 2.69577 0.00003 0.00000 -0.03729 -0.03706 2.65871 D84 -0.44144 -0.00007 0.00000 -0.03398 -0.03411 -0.47555 D85 -0.01328 0.00003 0.00000 0.00155 0.00196 -0.01133 D86 3.12485 0.00011 0.00000 -0.00107 -0.00039 3.12446 Item Value Threshold Converged? Maximum Force 0.002305 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.330817 0.001800 NO RMS Displacement 0.077161 0.001200 NO Predicted change in Energy=-9.125731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310558 -0.682733 -0.676479 2 6 0 -2.304453 0.710104 -0.643517 3 6 0 -1.360670 1.343819 0.155907 4 6 0 -0.932385 0.724920 1.439202 5 6 0 -1.014638 -0.788508 1.438071 6 6 0 -1.385183 -1.357404 0.112394 7 1 0 -1.203979 2.431119 0.073785 8 1 0 0.112173 1.048019 1.698819 9 1 0 -0.045658 -1.225515 1.800979 10 1 0 -1.230546 -2.440963 -0.011206 11 1 0 -2.905982 -1.219823 -1.427483 12 1 0 -2.906274 1.285779 -1.360270 13 1 0 -1.805804 -1.109226 2.171784 14 1 0 -1.594257 1.127611 2.254622 15 6 0 1.421397 1.184763 -0.284642 16 6 0 0.279691 0.707066 -1.119138 17 6 0 0.296353 -0.709749 -1.080696 18 6 0 1.426311 -1.110255 -0.189170 19 1 0 -0.109973 1.325130 -1.932101 20 1 0 -0.040178 -1.378906 -1.877267 21 8 0 2.072568 0.059887 0.276601 22 8 0 1.887063 -2.177217 0.194793 23 8 0 1.896211 2.280495 -0.017173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393241 0.000000 3 C 2.387901 1.389748 0.000000 4 C 2.890839 2.494095 1.487720 0.000000 5 C 2.482320 2.870970 2.512072 1.515662 0.000000 6 C 1.390618 2.385592 2.701685 2.510282 1.489417 7 H 3.388730 2.165054 1.101597 2.202100 3.501875 8 H 3.808828 3.382426 2.153449 1.123786 2.170375 9 H 3.400320 3.850239 3.322198 2.172870 1.123210 10 H 2.168036 3.388556 3.790704 3.495053 2.208535 11 H 1.098637 2.168192 3.386351 3.986852 3.460435 12 H 2.167369 1.098783 2.165884 3.471000 3.963794 13 H 2.923914 3.388885 3.206141 2.159544 1.125673 14 H 3.518776 3.012956 2.122714 1.124786 2.161996 15 C 4.191487 3.773069 2.821219 2.953537 3.577122 16 C 2.972688 2.627550 2.173011 2.830998 3.232854 17 C 2.638201 2.995213 2.914113 3.149278 2.840614 18 C 3.792681 4.175971 3.729453 3.403367 2.951214 19 H 3.232751 2.618100 2.434003 3.521690 4.079699 20 H 2.661048 3.318590 3.645645 4.027541 3.505654 21 O 4.546607 4.519703 3.667448 3.289932 3.405823 22 O 4.540112 5.158313 4.790300 4.233230 3.448785 23 O 5.187707 4.528135 3.393315 3.541440 4.473204 6 7 8 9 10 6 C 0.000000 7 H 3.793050 0.000000 8 H 3.247288 2.507181 0.000000 9 H 2.159407 4.206647 2.281295 0.000000 10 H 1.101494 4.872895 4.110970 2.482999 0.000000 11 H 2.168635 4.298836 4.901645 4.313288 2.510798 12 H 3.386572 2.503223 4.304135 4.948052 4.303097 13 H 2.116507 4.159067 2.925071 1.802536 2.621048 14 H 3.287575 2.570506 1.796428 2.853271 4.242756 15 C 3.807511 2.928219 2.380521 3.508775 4.500384 16 C 2.924126 2.568403 2.843447 3.516789 3.663115 17 C 2.161130 3.667270 3.293838 2.947377 2.544078 18 C 2.838401 4.419151 3.154299 2.478037 2.976801 19 H 3.605844 2.538432 3.648249 4.521705 4.373669 20 H 2.401719 4.435913 4.324531 3.681447 2.455021 21 O 3.740551 4.049647 2.615771 2.909101 4.153029 22 O 3.374385 5.550310 3.976741 2.687187 3.135520 23 O 4.900881 3.105179 2.765215 4.400981 5.662932 11 12 13 14 15 11 H 0.000000 12 H 2.506503 0.000000 13 H 3.765282 4.407095 0.000000 14 H 4.559492 3.848876 2.248345 0.000000 15 C 5.080780 4.460484 4.659533 3.942752 0.000000 16 C 3.735838 3.247064 4.298648 3.882112 1.492672 17 C 3.261194 3.783796 3.893235 4.251428 2.342776 18 C 4.507126 5.087607 4.002583 4.483747 2.297007 19 H 3.814327 2.854442 5.063972 4.446433 2.253646 20 H 2.905244 3.947447 4.425493 5.076445 3.353364 21 O 5.415489 5.382475 4.472172 4.300954 1.415756 22 O 5.149918 6.114462 4.322773 5.223444 3.427770 23 O 6.107556 5.085000 5.476008 4.321291 1.223771 16 17 18 19 20 16 C 0.000000 17 C 1.417434 0.000000 18 C 2.341417 1.493997 0.000000 19 H 1.093047 2.242928 3.365870 0.000000 20 H 2.242399 1.093412 2.252207 2.705492 0.000000 21 O 2.362486 2.364219 1.415564 3.353013 3.342599 22 O 3.553751 2.512109 1.223981 4.558319 2.940237 23 O 2.510606 3.554178 3.427473 2.933333 4.538806 21 22 23 21 O 0.000000 22 O 2.246272 0.000000 23 O 2.246888 4.462758 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 2.338455 0.539496 -0.715275 2 6 0 2.261353 -0.847353 -0.606525 3 6 0 1.289557 -1.387551 0.227261 4 6 0 0.898436 -0.678744 1.475431 5 6 0 1.057868 0.826188 1.391813 6 6 0 1.451820 1.302517 0.036721 7 1 0 1.077223 -2.468254 0.204630 8 1 0 -0.160241 -0.933353 1.753410 9 1 0 0.113890 1.331305 1.731464 10 1 0 1.352243 2.384257 -0.145518 11 1 0 2.957603 1.003805 -1.495066 12 1 0 2.830196 -1.491170 -1.291538 13 1 0 1.867231 1.145350 2.106101 14 1 0 1.542048 -1.069914 2.310832 15 6 0 -1.482450 -1.110408 -0.218213 16 6 0 -0.321094 -0.737833 -1.078743 17 6 0 -0.265229 0.677970 -1.117476 18 6 0 -1.369779 1.183643 -0.247827 19 1 0 0.033329 -1.418283 -1.857282 20 1 0 0.101934 1.284761 -1.949670 21 8 0 -2.073135 0.075158 0.281676 22 8 0 -1.773942 2.292077 0.077988 23 8 0 -2.011559 -2.164242 0.109040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2160791 0.8791293 0.6727884 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 470.2051163694 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998989 0.030740 -0.001317 0.032789 Ang= 5.15 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) = -0.496316042953E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 -0.002834093 -0.001423882 -0.003965833 2 6 -0.003290361 0.001562590 -0.003884654 3 6 0.003107762 0.004293888 0.002172202 4 6 0.001413173 0.003121134 0.001626913 5 6 0.000386050 -0.003520360 0.000620622 6 6 0.003161839 -0.003922734 0.003134193 7 1 0.000606389 0.000807063 -0.000181622 8 1 0.000390649 0.000967991 0.000310115 9 1 0.000404742 -0.000675568 -0.000678358 10 1 0.000138527 -0.000683839 0.000420241 11 1 -0.001000180 -0.000311066 -0.000263457 12 1 -0.001001570 0.000391600 -0.000347950 13 1 -0.000165836 -0.001261652 0.000425245 14 1 -0.000885436 0.000899985 0.000219694 15 6 0.001177538 -0.003447676 -0.001081767 16 6 0.002970816 -0.005759486 0.003710707 17 6 0.002750564 0.005839384 0.003296012 18 6 0.000809404 0.003151440 -0.000318750 19 1 0.000887398 -0.000786765 0.000186189 20 1 0.000568176 0.000871300 0.000046555 21 8 -0.002976007 -0.000262165 -0.002235820 22 8 -0.003106383 0.009220012 -0.002438115 23 8 -0.003513160 -0.009071195 -0.000772361 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220012 RMS 0.002705477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009971420 RMS 0.002077335 Search for a saddle point. Step number 17 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 10 11 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07370 0.00075 0.00518 0.00717 0.01169 Eigenvalues --- 0.01542 0.01904 0.02160 0.02318 0.02564 Eigenvalues --- 0.03044 0.03132 0.03233 0.03750 0.03870 Eigenvalues --- 0.04048 0.05005 0.05131 0.05243 0.05391 Eigenvalues --- 0.06524 0.07072 0.07222 0.07513 0.08281 Eigenvalues --- 0.08712 0.08883 0.09290 0.09772 0.10544 Eigenvalues --- 0.11847 0.13022 0.13130 0.14839 0.15568 Eigenvalues --- 0.15732 0.20086 0.22699 0.24998 0.25068 Eigenvalues --- 0.27981 0.30352 0.30995 0.31109 0.31157 Eigenvalues --- 0.31261 0.31844 0.33325 0.33451 0.33477 Eigenvalues --- 0.33765 0.33811 0.34424 0.34456 0.35029 Eigenvalues --- 0.36855 0.39144 0.43017 0.44976 0.48571 Eigenvalues --- 0.62872 0.94970 0.98474 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57902 -0.56568 0.15241 0.14328 -0.13459 R2 R4 R1 D83 D14 1 0.12848 0.12704 -0.12346 -0.11737 -0.11098 RFO step: Lambda0=9.213073646D-08 Lambda=-1.53067142D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01480282 RMS(Int)= 0.00013207 Iteration 2 RMS(Cart)= 0.00013543 RMS(Int)= 0.00004092 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 0.00385 0.00000 0.01021 0.01026 2.64310 R2 2.62789 0.00603 0.00000 0.01215 0.01217 2.64005 R3 2.07612 0.00087 0.00000 0.00239 0.00239 2.07851 R4 2.62624 0.00617 0.00000 0.01285 0.01287 2.63911 R5 2.07640 0.00098 0.00000 0.00257 0.00257 2.07897 R6 2.81138 0.00206 0.00000 0.00422 0.00421 2.81559 R7 2.08172 0.00090 0.00000 0.00211 0.00211 2.08383 R8 4.10640 0.00038 0.00000 0.00019 0.00020 4.10659 R9 2.86419 0.00551 0.00000 0.01938 0.01937 2.88356 R10 2.12365 0.00071 0.00000 0.00174 0.00174 2.12539 R11 2.12554 0.00100 0.00000 0.00254 0.00254 2.12808 R12 2.81459 0.00079 0.00000 -0.00039 -0.00039 2.81420 R13 2.12256 0.00039 0.00000 0.00106 0.00106 2.12362 R14 2.12721 0.00075 0.00000 0.00147 0.00147 2.12868 R15 2.08152 0.00064 0.00000 0.00149 0.00149 2.08301 R16 4.08394 0.00058 0.00000 0.00784 0.00781 4.09175 R17 2.82074 -0.00610 0.00000 -0.01330 -0.01328 2.80746 R18 2.67539 -0.00786 0.00000 -0.01540 -0.01538 2.66001 R19 2.31259 -0.00965 0.00000 -0.00861 -0.00861 2.30398 R20 2.67856 -0.00807 0.00000 -0.01815 -0.01819 2.66037 R21 2.06556 -0.00090 0.00000 -0.00183 -0.00183 2.06373 R22 2.82325 -0.00601 0.00000 -0.01396 -0.01397 2.80927 R23 2.06625 -0.00074 0.00000 -0.00181 -0.00181 2.06444 R24 2.67503 -0.00805 0.00000 -0.01548 -0.01549 2.65954 R25 2.31299 -0.00997 0.00000 -0.00897 -0.00897 2.30401 A1 2.05859 -0.00072 0.00000 0.00135 0.00133 2.05992 A2 2.10282 0.00006 0.00000 -0.00098 -0.00098 2.10184 A3 2.10743 0.00061 0.00000 0.00070 0.00070 2.10813 A4 2.06286 -0.00096 0.00000 -0.00088 -0.00090 2.06196 A5 2.10126 0.00018 0.00000 0.00009 0.00008 2.10134 A6 2.10399 0.00073 0.00000 0.00223 0.00223 2.10622 A7 2.09670 0.00091 0.00000 -0.00174 -0.00177 2.09493 A8 2.09877 -0.00026 0.00000 0.00255 0.00257 2.10134 A9 1.61231 -0.00047 0.00000 0.00029 0.00025 1.61256 A10 2.01968 -0.00046 0.00000 -0.00067 -0.00065 2.01903 A11 1.73850 -0.00114 0.00000 -0.00231 -0.00229 1.73622 A12 1.70935 0.00115 0.00000 0.00173 0.00173 1.71108 A13 1.98136 -0.00033 0.00000 0.00036 0.00028 1.98164 A14 1.92544 -0.00029 0.00000 -0.00415 -0.00415 1.92129 A15 1.88284 -0.00031 0.00000 -0.00760 -0.00756 1.87527 A16 1.91527 0.00005 0.00000 0.00583 0.00587 1.92114 A17 1.90297 0.00105 0.00000 0.00483 0.00483 1.90780 A18 1.85099 -0.00014 0.00000 0.00064 0.00058 1.85157 A19 1.97747 -0.00002 0.00000 0.00157 0.00150 1.97897 A20 1.91924 0.00004 0.00000 0.00479 0.00480 1.92404 A21 1.89879 0.00108 0.00000 0.00740 0.00744 1.90624 A22 1.93221 -0.00050 0.00000 -0.00653 -0.00650 1.92570 A23 1.87178 -0.00048 0.00000 -0.00516 -0.00517 1.86662 A24 1.85968 -0.00010 0.00000 -0.00229 -0.00235 1.85733 A25 2.07734 0.00110 0.00000 0.00355 0.00351 2.08085 A26 2.10252 -0.00025 0.00000 0.00207 0.00209 2.10461 A27 1.63003 -0.00063 0.00000 -0.00453 -0.00451 1.62551 A28 2.02716 -0.00069 0.00000 -0.00344 -0.00343 2.02373 A29 1.75517 -0.00096 0.00000 -0.00661 -0.00665 1.74852 A30 1.69474 0.00123 0.00000 0.00605 0.00607 1.70081 A31 1.89563 0.00295 0.00000 0.00981 0.00971 1.90534 A32 2.35392 -0.00018 0.00000 -0.00085 -0.00081 2.35311 A33 2.03344 -0.00277 0.00000 -0.00882 -0.00878 2.02466 A34 1.72700 -0.00038 0.00000 0.00093 0.00104 1.72805 A35 1.86070 0.00174 0.00000 0.00735 0.00731 1.86801 A36 1.57241 -0.00062 0.00000 -0.00327 -0.00328 1.56913 A37 1.87102 -0.00122 0.00000 -0.00388 -0.00396 1.86707 A38 2.10310 0.00076 0.00000 0.00193 0.00194 2.10504 A39 2.20132 0.00016 0.00000 -0.00016 -0.00013 2.20119 A40 1.88113 0.00172 0.00000 0.00322 0.00318 1.88431 A41 1.75047 -0.00029 0.00000 -0.00500 -0.00498 1.74550 A42 1.55010 -0.00053 0.00000 0.00528 0.00532 1.55543 A43 1.86820 -0.00127 0.00000 -0.00323 -0.00327 1.86493 A44 2.19981 0.00012 0.00000 -0.00116 -0.00118 2.19863 A45 2.09839 0.00076 0.00000 0.00239 0.00242 2.10082 A46 1.89657 0.00300 0.00000 0.00997 0.00981 1.90638 A47 2.35406 -0.00026 0.00000 -0.00104 -0.00100 2.35306 A48 2.03254 -0.00274 0.00000 -0.00885 -0.00881 2.02372 A49 1.89269 -0.00348 0.00000 -0.01317 -0.01332 1.87937 D1 0.01937 -0.00006 0.00000 -0.00548 -0.00548 0.01388 D2 2.97630 -0.00025 0.00000 0.00349 0.00348 2.97977 D3 -2.94242 0.00018 0.00000 -0.01219 -0.01218 -2.95461 D4 0.01451 -0.00002 0.00000 -0.00321 -0.00322 0.01128 D5 0.61394 0.00018 0.00000 -0.00343 -0.00346 0.61048 D6 -2.95256 0.00043 0.00000 0.00151 0.00151 -2.95105 D7 -1.20224 0.00145 0.00000 0.00619 0.00623 -1.19602 D8 -2.70795 -0.00011 0.00000 0.00312 0.00308 -2.70487 D9 0.00873 0.00014 0.00000 0.00806 0.00805 0.01678 D10 1.75905 0.00116 0.00000 0.01274 0.01277 1.77182 D11 -0.59473 -0.00001 0.00000 0.00039 0.00038 -0.59435 D12 2.95118 -0.00045 0.00000 0.00014 0.00012 2.95130 D13 1.19509 -0.00147 0.00000 -0.00244 -0.00245 1.19264 D14 2.73182 0.00025 0.00000 -0.00836 -0.00837 2.72345 D15 -0.00545 -0.00019 0.00000 -0.00861 -0.00863 -0.01408 D16 -1.76154 -0.00121 0.00000 -0.01119 -0.01119 -1.77274 D17 0.50773 0.00045 0.00000 0.01576 0.01574 0.52347 D18 2.66561 0.00005 0.00000 0.02050 0.02046 2.68608 D19 -1.60305 -0.00045 0.00000 0.01476 0.01476 -1.58829 D20 -3.02063 0.00090 0.00000 0.01673 0.01672 -3.00391 D21 -0.86274 0.00050 0.00000 0.02147 0.02145 -0.84130 D22 1.15178 0.00000 0.00000 0.01574 0.01574 1.16752 D23 -1.21053 0.00147 0.00000 0.01728 0.01729 -1.19324 D24 0.94735 0.00107 0.00000 0.02202 0.02202 0.96937 D25 2.96188 0.00057 0.00000 0.01629 0.01631 2.97819 D26 -3.02692 0.00035 0.00000 0.01414 0.01417 -3.01276 D27 -1.08851 -0.00062 0.00000 0.01237 0.01237 -1.07613 D28 1.14559 -0.00027 0.00000 0.01269 0.01270 1.15829 D29 -0.91324 0.00101 0.00000 0.01207 0.01206 -0.90118 D30 1.02517 0.00004 0.00000 0.01030 0.01027 1.03544 D31 -3.02392 0.00039 0.00000 0.01063 0.01060 -3.01332 D32 1.14458 0.00055 0.00000 0.01126 0.01128 1.15586 D33 3.08300 -0.00042 0.00000 0.00950 0.00948 3.09248 D34 -0.96609 -0.00007 0.00000 0.00982 0.00981 -0.95628 D35 0.09441 -0.00019 0.00000 -0.02351 -0.02353 0.07088 D36 2.26693 -0.00084 0.00000 -0.02725 -0.02727 2.23966 D37 -1.98564 -0.00031 0.00000 -0.02307 -0.02307 -2.00871 D38 -2.06901 0.00039 0.00000 -0.02281 -0.02280 -2.09182 D39 0.10351 -0.00026 0.00000 -0.02654 -0.02655 0.07696 D40 2.13412 0.00027 0.00000 -0.02236 -0.02235 2.11177 D41 2.19383 -0.00006 0.00000 -0.02954 -0.02956 2.16427 D42 -1.91683 -0.00071 0.00000 -0.03327 -0.03331 -1.95014 D43 0.11378 -0.00018 0.00000 -0.02909 -0.02911 0.08468 D44 -0.64902 -0.00022 0.00000 0.01932 0.01931 -0.62971 D45 2.89954 -0.00054 0.00000 0.01336 0.01334 2.91288 D46 1.09498 -0.00123 0.00000 0.01105 0.01101 1.10598 D47 -2.81449 0.00014 0.00000 0.01688 0.01691 -2.79758 D48 0.73407 -0.00019 0.00000 0.01092 0.01094 0.74501 D49 -1.07049 -0.00087 0.00000 0.00862 0.00861 -1.06189 D50 1.44648 0.00079 0.00000 0.02601 0.02599 1.47248 D51 -1.28814 0.00047 0.00000 0.02005 0.02002 -1.26811 D52 -3.09270 -0.00021 0.00000 0.01774 0.01769 -3.07501 D53 0.98411 0.00078 0.00000 0.01161 0.01162 0.99573 D54 2.93502 -0.00018 0.00000 0.00701 0.00697 2.94198 D55 -1.24445 0.00046 0.00000 0.01008 0.01007 -1.23439 D56 -1.11659 -0.00003 0.00000 0.01026 0.01026 -1.10632 D57 0.83432 -0.00099 0.00000 0.00566 0.00561 0.83993 D58 2.93803 -0.00034 0.00000 0.00873 0.00871 2.94674 D59 3.10086 0.00058 0.00000 0.01377 0.01379 3.11465 D60 -1.23142 -0.00037 0.00000 0.00917 0.00914 -1.22228 D61 0.87229 0.00027 0.00000 0.01224 0.01224 0.88453 D62 1.89449 0.00108 0.00000 -0.00602 -0.00611 1.88838 D63 -0.03568 -0.00031 0.00000 -0.01325 -0.01331 -0.04899 D64 -2.72310 0.00028 0.00000 -0.00890 -0.00893 -2.73203 D65 -1.26991 0.00131 0.00000 0.00223 0.00218 -1.26773 D66 3.08311 -0.00008 0.00000 -0.00499 -0.00503 3.07808 D67 0.39569 0.00052 0.00000 -0.00065 -0.00064 0.39504 D68 0.02867 0.00052 0.00000 0.02782 0.02771 0.05638 D69 -3.09486 0.00031 0.00000 0.02122 0.02111 -3.07375 D70 0.06149 -0.00007 0.00000 -0.01431 -0.01437 0.04713 D71 -1.80832 0.00008 0.00000 -0.00862 -0.00866 -1.81698 D72 1.84025 0.00069 0.00000 -0.00525 -0.00528 1.83497 D73 1.89769 -0.00027 0.00000 -0.01185 -0.01184 1.88586 D74 0.02788 -0.00012 0.00000 -0.00616 -0.00613 0.02175 D75 -2.60673 0.00049 0.00000 -0.00279 -0.00275 -2.60948 D76 -1.73093 -0.00075 0.00000 -0.01590 -0.01593 -1.74686 D77 2.68244 -0.00059 0.00000 -0.01021 -0.01022 2.67222 D78 0.04783 0.00001 0.00000 -0.00684 -0.00684 0.04099 D79 -1.97209 -0.00097 0.00000 0.02278 0.02290 -1.94918 D80 1.17684 -0.00091 0.00000 0.00780 0.00786 1.18470 D81 -0.01118 0.00039 0.00000 0.02323 0.02333 0.01216 D82 3.13775 0.00045 0.00000 0.00826 0.00829 -3.13715 D83 2.65871 -0.00035 0.00000 0.01900 0.01906 2.67777 D84 -0.47555 -0.00028 0.00000 0.00403 0.00401 -0.47153 D85 -0.01133 -0.00054 0.00000 -0.03152 -0.03143 -0.04276 D86 3.12446 -0.00059 0.00000 -0.01965 -0.01955 3.10491 Item Value Threshold Converged? Maximum Force 0.009971 0.000450 NO RMS Force 0.002077 0.000300 NO Maximum Displacement 0.060903 0.001800 NO RMS Displacement 0.014801 0.001200 NO Predicted change in Energy=-7.829803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313399 -0.686878 -0.675826 2 6 0 -2.307467 0.711569 -0.651659 3 6 0 -1.360744 1.352481 0.150414 4 6 0 -0.936786 0.737612 1.439655 5 6 0 -1.000590 -0.786965 1.437826 6 6 0 -1.381977 -1.361058 0.117711 7 1 0 -1.201111 2.440185 0.064385 8 1 0 0.100212 1.080248 1.708361 9 1 0 -0.021513 -1.217453 1.782710 10 1 0 -1.225848 -2.445885 0.000226 11 1 0 -2.916833 -1.228587 -1.418926 12 1 0 -2.914729 1.283306 -1.369059 13 1 0 -1.776798 -1.126508 2.180185 14 1 0 -1.615855 1.137758 2.243968 15 6 0 1.418765 1.163814 -0.273252 16 6 0 0.283449 0.703162 -1.113488 17 6 0 0.295028 -0.704295 -1.084234 18 6 0 1.420163 -1.107756 -0.200334 19 1 0 -0.096581 1.327059 -1.925252 20 1 0 -0.042147 -1.365587 -1.885771 21 8 0 2.054220 0.045447 0.298443 22 8 0 1.882144 -2.173343 0.170643 23 8 0 1.899628 2.250088 0.001091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398669 0.000000 3 C 2.397752 1.396558 0.000000 4 C 2.898189 2.500608 1.489948 0.000000 5 C 2.490182 2.884351 2.522770 1.525913 0.000000 6 C 1.397057 2.396716 2.713820 2.519950 1.489208 7 H 3.400533 2.173673 1.102716 2.204538 3.512982 8 H 3.825258 3.391539 2.153067 1.124707 2.184362 9 H 3.402742 3.856536 3.326033 2.185793 1.123769 10 H 2.175757 3.400643 3.803728 3.505734 2.206683 11 H 1.099899 2.173530 3.397964 3.994748 3.468147 12 H 2.173430 1.100142 2.174501 3.478349 3.978511 13 H 2.939050 3.417526 3.230861 2.174615 1.126449 14 H 3.512985 3.007427 2.119942 1.126131 2.175540 15 C 4.185233 3.772601 2.817935 2.943521 3.547761 16 C 2.977815 2.631768 2.173116 2.829964 3.221558 17 C 2.640264 2.994123 2.914836 3.156973 2.836591 18 C 3.787178 4.172393 3.729509 3.413232 2.940497 19 H 3.245195 2.624667 2.430461 3.517952 4.073895 20 H 2.661428 3.311991 3.643164 4.035131 3.507094 21 O 4.534490 4.513394 3.659539 3.275298 3.364962 22 O 4.530857 5.152838 4.790424 4.246223 3.440632 23 O 5.180115 4.526894 3.384970 3.521689 4.438374 6 7 8 9 10 6 C 0.000000 7 H 3.805917 0.000000 8 H 3.269102 2.499105 0.000000 9 H 2.154926 4.209799 2.302124 0.000000 10 H 1.102283 4.886554 4.136396 2.477240 0.000000 11 H 2.175910 4.313212 4.920691 4.316651 2.520960 12 H 3.398893 2.515873 4.312959 4.955617 4.316727 13 H 2.112984 4.186804 2.935227 1.802022 2.607015 14 H 3.289339 2.572724 1.798629 2.881267 4.246055 15 C 3.791040 2.933748 2.381671 3.460031 4.483157 16 C 2.924124 2.570710 2.852823 3.488514 3.665356 17 C 2.165261 3.666812 3.319809 2.929659 2.553870 18 C 2.831484 4.419167 3.189475 2.454166 2.971899 19 H 3.612743 2.533316 3.647298 4.497684 4.383813 20 H 2.410208 4.430599 4.349730 3.671529 2.474909 21 O 3.717307 4.048053 2.622371 2.847216 4.129711 22 O 3.364088 5.549990 4.015683 2.671403 3.124569 23 O 4.880872 3.107206 2.742480 4.346124 5.640990 11 12 13 14 15 11 H 0.000000 12 H 2.512389 0.000000 13 H 3.776732 4.438381 0.000000 14 H 4.550705 3.842164 2.270874 0.000000 15 C 5.082673 4.471492 4.634280 3.942840 0.000000 16 C 3.750567 3.260403 4.294252 3.881847 1.485644 17 C 3.271537 3.786056 3.889366 4.256942 2.326007 18 C 4.506562 5.086687 3.985949 4.498260 2.272740 19 H 3.839468 2.872841 5.069293 4.441443 2.247672 20 H 2.915567 3.941491 4.426983 5.079176 3.336517 21 O 5.411459 5.385472 4.426188 4.295074 1.407615 22 O 5.142905 6.109753 4.303717 5.243859 3.398290 23 O 6.108677 5.098040 5.446647 4.315831 1.219215 16 17 18 19 20 16 C 0.000000 17 C 1.407809 0.000000 18 C 2.324950 1.486603 0.000000 19 H 1.092077 2.233174 3.347264 0.000000 20 H 2.232074 1.092453 2.246224 2.693485 0.000000 21 O 2.358340 2.359802 1.407368 3.348625 3.340144 22 O 3.532576 2.500351 1.219231 4.534417 2.929881 23 O 2.499460 3.532854 3.397879 2.923633 4.517062 21 22 23 21 O 0.000000 22 O 2.229119 0.000000 23 O 2.229969 4.426714 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 2.335856 0.573322 -0.703145 2 6 0 2.273552 -0.821329 -0.617461 3 6 0 1.302151 -1.387627 0.210827 4 6 0 0.903965 -0.700003 1.471211 5 6 0 1.029191 0.819203 1.402365 6 6 0 1.432766 1.318779 0.058753 7 1 0 1.098748 -2.470745 0.172549 8 1 0 -0.145872 -0.988401 1.753405 9 1 0 0.068438 1.303570 1.726711 10 1 0 1.320449 2.402792 -0.106564 11 1 0 2.960277 1.057026 -1.468591 12 1 0 2.856914 -1.448107 -1.308222 13 1 0 1.818824 1.159541 2.130058 14 1 0 1.566742 -1.091392 2.293227 15 6 0 -1.467698 -1.105922 -0.224301 16 6 0 -0.315144 -0.728844 -1.082539 17 6 0 -0.269948 0.677858 -1.115274 18 6 0 -1.377464 1.164864 -0.251434 19 1 0 0.039021 -1.402686 -1.865568 20 1 0 0.093223 1.289090 -1.944705 21 8 0 -2.057260 0.061233 0.296801 22 8 0 -1.795920 2.263504 0.071692 23 8 0 -1.991836 -2.158800 0.096968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226706 0.8813307 0.6765207 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 470.7698393770 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003874 0.000997 -0.004407 Ang= -0.68 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) = -0.501206955560E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 0.001937167 0.001311830 0.000727247 2 6 0.001798433 -0.001401870 0.001081244 3 6 -0.001835316 -0.001473818 -0.001097958 4 6 -0.000233827 -0.002013689 0.000095999 5 6 0.000016733 0.002501210 0.000112598 6 6 -0.001964928 0.001631122 -0.001490220 7 1 0.000141303 -0.000377960 -0.000345059 8 1 -0.000441800 -0.000442863 0.000342743 9 1 0.000136419 0.000641268 -0.000283857 10 1 -0.000182967 0.000174321 -0.000070569 11 1 0.000067001 0.000277424 0.000500583 12 1 0.000164286 -0.000324759 0.000491981 13 1 0.000339457 0.000385081 0.000338668 14 1 -0.000157237 -0.000613481 -0.000163916 15 6 -0.000163506 0.001330994 -0.000232849 16 6 -0.001710126 0.002246964 -0.000878200 17 6 -0.001310381 -0.002444341 -0.001361597 18 6 -0.001038513 -0.001276872 0.001153228 19 1 0.000265509 0.000169511 -0.000415413 20 1 -0.000170915 -0.000183219 -0.000289893 21 8 0.002224323 -0.000039520 -0.000141127 22 8 0.001362858 -0.003588455 0.000733763 23 8 0.000756026 0.003511124 0.001192603 ------------------------------------------------------------------- Cartesian Forces: Max 0.003588455 RMS 0.001205627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875912 RMS 0.000868049 Search for a saddle point. Step number 18 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 3 4 11 12 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07434 -0.01387 0.00616 0.00730 0.01156 Eigenvalues --- 0.01580 0.01866 0.02157 0.02325 0.02561 Eigenvalues --- 0.03090 0.03184 0.03232 0.03744 0.03859 Eigenvalues --- 0.04033 0.05006 0.05121 0.05243 0.05385 Eigenvalues --- 0.06534 0.07054 0.07210 0.07509 0.08298 Eigenvalues --- 0.08729 0.08912 0.09392 0.09792 0.10586 Eigenvalues --- 0.11874 0.13039 0.13168 0.14845 0.15581 Eigenvalues --- 0.15746 0.20091 0.22813 0.25000 0.25097 Eigenvalues --- 0.28171 0.30387 0.30995 0.31110 0.31158 Eigenvalues --- 0.31266 0.31804 0.33451 0.33474 0.33713 Eigenvalues --- 0.33765 0.34272 0.34448 0.34614 0.35128 Eigenvalues --- 0.37132 0.39174 0.42978 0.46755 0.51714 Eigenvalues --- 0.62987 0.94974 1.00672 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57676 -0.56675 0.14847 0.14353 -0.13332 R2 R4 D83 R1 D64 1 0.13137 0.13011 -0.12209 -0.12007 0.11300 RFO step: Lambda0=2.136734210D-08 Lambda=-1.39533343D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07321502 RMS(Int)= 0.00265794 Iteration 2 RMS(Cart)= 0.00331602 RMS(Int)= 0.00053858 Iteration 3 RMS(Cart)= 0.00000536 RMS(Int)= 0.00053857 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64310 -0.00248 0.00000 -0.02408 -0.02360 2.61950 R2 2.64005 -0.00253 0.00000 -0.01168 -0.01165 2.62840 R3 2.07851 -0.00051 0.00000 -0.00404 -0.00404 2.07447 R4 2.63911 -0.00252 0.00000 -0.01241 -0.01198 2.62713 R5 2.07897 -0.00058 0.00000 -0.00522 -0.00522 2.07375 R6 2.81559 -0.00007 0.00000 0.00050 0.00047 2.81607 R7 2.08383 -0.00033 0.00000 -0.00262 -0.00262 2.08121 R8 4.10659 -0.00006 0.00000 -0.01934 -0.01965 4.08694 R9 2.88356 -0.00329 0.00000 -0.02985 -0.02994 2.85362 R10 2.12539 -0.00046 0.00000 -0.00519 -0.00519 2.12020 R11 2.12808 -0.00024 0.00000 -0.00010 -0.00010 2.12798 R12 2.81420 0.00037 0.00000 0.00378 0.00371 2.81791 R13 2.12362 -0.00021 0.00000 -0.00091 -0.00091 2.12270 R14 2.12868 -0.00013 0.00000 -0.00082 -0.00082 2.12785 R15 2.08301 -0.00019 0.00000 -0.00027 -0.00027 2.08274 R16 4.09175 -0.00026 0.00000 -0.02713 -0.02703 4.06472 R17 2.80746 0.00237 0.00000 0.01707 0.01723 2.82469 R18 2.66001 0.00319 0.00000 0.01919 0.01921 2.67922 R19 2.30398 0.00369 0.00000 0.01208 0.01208 2.31606 R20 2.66037 0.00303 0.00000 0.02742 0.02713 2.68750 R21 2.06373 0.00031 0.00000 0.00298 0.00298 2.06670 R22 2.80927 0.00249 0.00000 0.01684 0.01673 2.82600 R23 2.06444 0.00038 0.00000 0.00309 0.00309 2.06753 R24 2.65954 0.00312 0.00000 0.01879 0.01863 2.67817 R25 2.30401 0.00388 0.00000 0.01269 0.01269 2.31670 A1 2.05992 0.00028 0.00000 0.00497 0.00409 2.06401 A2 2.10184 -0.00014 0.00000 -0.00094 -0.00072 2.10112 A3 2.10813 -0.00008 0.00000 0.00058 0.00081 2.10894 A4 2.06196 0.00050 0.00000 0.00128 0.00071 2.06266 A5 2.10134 -0.00026 0.00000 0.00014 0.00006 2.10140 A6 2.10622 -0.00018 0.00000 0.00485 0.00478 2.11100 A7 2.09493 -0.00034 0.00000 -0.00991 -0.01044 2.08449 A8 2.10134 0.00012 0.00000 0.00341 0.00352 2.10486 A9 1.61256 0.00003 0.00000 0.00586 0.00615 1.61870 A10 2.01903 0.00018 0.00000 0.00623 0.00674 2.02577 A11 1.73622 0.00065 0.00000 0.01032 0.00941 1.74563 A12 1.71108 -0.00058 0.00000 -0.01590 -0.01543 1.69565 A13 1.98164 -0.00005 0.00000 0.00074 -0.00179 1.97985 A14 1.92129 0.00026 0.00000 0.00700 0.00788 1.92918 A15 1.87527 0.00030 0.00000 -0.00802 -0.00743 1.86785 A16 1.92114 -0.00007 0.00000 0.00211 0.00268 1.92382 A17 1.90780 -0.00050 0.00000 -0.00926 -0.00841 1.89938 A18 1.85157 0.00006 0.00000 0.00748 0.00714 1.85871 A19 1.97897 0.00010 0.00000 0.00653 0.00401 1.98299 A20 1.92404 -0.00012 0.00000 -0.00626 -0.00550 1.91854 A21 1.90624 -0.00058 0.00000 -0.00140 -0.00075 1.90549 A22 1.92570 0.00021 0.00000 -0.00400 -0.00327 1.92243 A23 1.86662 0.00028 0.00000 0.00973 0.01053 1.87714 A24 1.85733 0.00011 0.00000 -0.00480 -0.00518 1.85215 A25 2.08085 -0.00040 0.00000 0.01305 0.01219 2.09303 A26 2.10461 0.00008 0.00000 -0.00278 -0.00244 2.10217 A27 1.62551 0.00016 0.00000 -0.00998 -0.01013 1.61538 A28 2.02373 0.00027 0.00000 -0.00513 -0.00466 2.01907 A29 1.74852 0.00048 0.00000 -0.01005 -0.01011 1.73842 A30 1.70081 -0.00054 0.00000 0.00761 0.00781 1.70862 A31 1.90534 -0.00111 0.00000 -0.00827 -0.00902 1.89632 A32 2.35311 0.00012 0.00000 0.00067 0.00104 2.35415 A33 2.02466 0.00099 0.00000 0.00762 0.00800 2.03266 A34 1.72805 0.00023 0.00000 0.02005 0.02063 1.74868 A35 1.86801 -0.00074 0.00000 0.00720 0.00552 1.87353 A36 1.56913 0.00031 0.00000 -0.02133 -0.02063 1.54850 A37 1.86707 0.00050 0.00000 0.00055 0.00022 1.86729 A38 2.10504 -0.00035 0.00000 -0.00429 -0.00421 2.10083 A39 2.20119 -0.00008 0.00000 0.00233 0.00274 2.20393 A40 1.88431 -0.00079 0.00000 -0.01310 -0.01465 1.86966 A41 1.74550 0.00019 0.00000 -0.02487 -0.02400 1.72149 A42 1.55543 0.00033 0.00000 0.03002 0.03048 1.58591 A43 1.86493 0.00050 0.00000 0.00314 0.00245 1.86738 A44 2.19863 -0.00009 0.00000 -0.00281 -0.00223 2.19639 A45 2.10082 -0.00031 0.00000 0.00146 0.00166 2.10248 A46 1.90638 -0.00116 0.00000 -0.00949 -0.01067 1.89571 A47 2.35306 0.00011 0.00000 0.00002 0.00055 2.35362 A48 2.02372 0.00105 0.00000 0.00956 0.01010 2.03382 A49 1.87937 0.00130 0.00000 0.00991 0.00844 1.88781 D1 0.01388 -0.00005 0.00000 -0.03291 -0.03292 -0.01904 D2 2.97977 0.00029 0.00000 0.00753 0.00744 2.98721 D3 -2.95461 -0.00042 0.00000 -0.06265 -0.06257 -3.01718 D4 0.01128 -0.00007 0.00000 -0.02221 -0.02221 -0.01093 D5 0.61048 -0.00015 0.00000 -0.01690 -0.01709 0.59339 D6 -2.95105 -0.00021 0.00000 -0.00420 -0.00411 -2.95516 D7 -1.19602 -0.00073 0.00000 -0.00184 -0.00152 -1.19754 D8 -2.70487 0.00021 0.00000 0.01279 0.01255 -2.69233 D9 0.01678 0.00015 0.00000 0.02549 0.02552 0.04230 D10 1.77182 -0.00037 0.00000 0.02785 0.02811 1.79993 D11 -0.59435 0.00002 0.00000 -0.00250 -0.00203 -0.59638 D12 2.95130 0.00009 0.00000 -0.00314 -0.00302 2.94828 D13 1.19264 0.00074 0.00000 0.01139 0.01077 1.20341 D14 2.72345 -0.00032 0.00000 -0.04257 -0.04212 2.68133 D15 -0.01408 -0.00024 0.00000 -0.04320 -0.04311 -0.05719 D16 -1.77274 0.00040 0.00000 -0.02867 -0.02932 -1.80206 D17 0.52347 -0.00010 0.00000 0.08854 0.08859 0.61205 D18 2.68608 -0.00003 0.00000 0.09725 0.09692 2.78299 D19 -1.58829 0.00034 0.00000 0.10532 0.10534 -1.48295 D20 -3.00391 -0.00018 0.00000 0.08874 0.08905 -2.91486 D21 -0.84130 -0.00011 0.00000 0.09745 0.09738 -0.74392 D22 1.16752 0.00026 0.00000 0.10552 0.10580 1.27332 D23 -1.19324 -0.00045 0.00000 0.07784 0.07837 -1.11487 D24 0.96937 -0.00037 0.00000 0.08655 0.08670 1.05607 D25 2.97819 0.00000 0.00000 0.09462 0.09511 3.07330 D26 -3.01276 -0.00009 0.00000 0.06152 0.06177 -2.95098 D27 -1.07613 0.00033 0.00000 0.07199 0.07189 -1.00425 D28 1.15829 0.00018 0.00000 0.06794 0.06818 1.22647 D29 -0.90118 -0.00033 0.00000 0.05419 0.05391 -0.84727 D30 1.03544 0.00008 0.00000 0.06466 0.06402 1.09947 D31 -3.01332 -0.00006 0.00000 0.06060 0.06031 -2.95301 D32 1.15586 -0.00013 0.00000 0.05907 0.05912 1.21498 D33 3.09248 0.00028 0.00000 0.06953 0.06924 -3.12147 D34 -0.95628 0.00014 0.00000 0.06548 0.06552 -0.89076 D35 0.07088 -0.00017 0.00000 -0.13018 -0.13006 -0.05918 D36 2.23966 0.00009 0.00000 -0.13546 -0.13566 2.10400 D37 -2.00871 -0.00019 0.00000 -0.14569 -0.14549 -2.15420 D38 -2.09182 -0.00042 0.00000 -0.14155 -0.14121 -2.23302 D39 0.07696 -0.00017 0.00000 -0.14683 -0.14680 -0.06984 D40 2.11177 -0.00044 0.00000 -0.15706 -0.15663 1.95514 D41 2.16427 -0.00017 0.00000 -0.14642 -0.14646 2.01781 D42 -1.95014 0.00009 0.00000 -0.15171 -0.15206 -2.10220 D43 0.08468 -0.00019 0.00000 -0.16194 -0.16188 -0.07721 D44 -0.62971 0.00032 0.00000 0.10384 0.10403 -0.52569 D45 2.91288 0.00040 0.00000 0.09142 0.09137 3.00425 D46 1.10598 0.00068 0.00000 0.08967 0.08923 1.19521 D47 -2.79758 0.00024 0.00000 0.11035 0.11084 -2.68675 D48 0.74501 0.00032 0.00000 0.09793 0.09818 0.84319 D49 -1.06189 0.00060 0.00000 0.09618 0.09604 -0.96585 D50 1.47248 -0.00016 0.00000 0.11269 0.11283 1.58531 D51 -1.26811 -0.00007 0.00000 0.10027 0.10018 -1.16794 D52 -3.07501 0.00021 0.00000 0.09852 0.09804 -2.97697 D53 0.99573 -0.00021 0.00000 0.07100 0.07095 1.06668 D54 2.94198 0.00017 0.00000 0.05990 0.05958 3.00156 D55 -1.23439 -0.00006 0.00000 0.06511 0.06474 -1.16964 D56 -1.10632 0.00008 0.00000 0.06166 0.06240 -1.04392 D57 0.83993 0.00046 0.00000 0.05056 0.05103 0.89097 D58 2.94674 0.00022 0.00000 0.05577 0.05620 3.00294 D59 3.11465 -0.00017 0.00000 0.06740 0.06765 -3.10089 D60 -1.22228 0.00021 0.00000 0.05629 0.05628 -1.16601 D61 0.88453 -0.00002 0.00000 0.06151 0.06144 0.94597 D62 1.88838 -0.00014 0.00000 -0.01245 -0.01355 1.87484 D63 -0.04899 0.00044 0.00000 -0.02819 -0.02776 -0.07675 D64 -2.73203 0.00029 0.00000 -0.02635 -0.02635 -2.75838 D65 -1.26773 -0.00012 0.00000 -0.01078 -0.01174 -1.27947 D66 3.07808 0.00045 0.00000 -0.02652 -0.02595 3.05213 D67 0.39504 0.00031 0.00000 -0.02468 -0.02454 0.37050 D68 0.05638 -0.00067 0.00000 0.07498 0.07478 0.13117 D69 -3.07375 -0.00068 0.00000 0.07370 0.07339 -3.00036 D70 0.04713 -0.00003 0.00000 -0.08479 -0.08463 -0.03750 D71 -1.81698 -0.00014 0.00000 -0.05261 -0.05269 -1.86968 D72 1.83497 -0.00028 0.00000 -0.05692 -0.05718 1.77780 D73 1.88586 0.00012 0.00000 -0.05922 -0.05912 1.82674 D74 0.02175 0.00002 0.00000 -0.02705 -0.02718 -0.00544 D75 -2.60948 -0.00013 0.00000 -0.03136 -0.03167 -2.64115 D76 -1.74686 0.00020 0.00000 -0.06348 -0.06306 -1.80992 D77 2.67222 0.00010 0.00000 -0.03131 -0.03113 2.64109 D78 0.04099 -0.00005 0.00000 -0.03561 -0.03561 0.00538 D79 -1.94918 0.00019 0.00000 0.09754 0.09838 -1.85080 D80 1.18470 0.00060 0.00000 0.11468 0.11553 1.30023 D81 0.01216 -0.00043 0.00000 0.07428 0.07376 0.08592 D82 -3.13715 -0.00003 0.00000 0.09142 0.09091 -3.04624 D83 2.67777 -0.00023 0.00000 0.07676 0.07657 2.75434 D84 -0.47153 0.00017 0.00000 0.09390 0.09371 -0.37782 D85 -0.04276 0.00067 0.00000 -0.09201 -0.09175 -0.13451 D86 3.10491 0.00035 0.00000 -0.10550 -0.10531 2.99960 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.287207 0.001800 NO RMS Displacement 0.073074 0.001200 NO Predicted change in Energy=-4.863600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.301002 -0.690292 -0.660953 2 6 0 -2.300426 0.695785 -0.677730 3 6 0 -1.377965 1.361683 0.121239 4 6 0 -0.990848 0.776709 1.436015 5 6 0 -0.940103 -0.732496 1.430341 6 6 0 -1.364119 -1.339618 0.136042 7 1 0 -1.216347 2.445100 0.007156 8 1 0 -0.008815 1.196562 1.779715 9 1 0 0.092432 -1.081806 1.701681 10 1 0 -1.213016 -2.427680 0.046583 11 1 0 -2.930989 -1.253806 -1.361416 12 1 0 -2.921867 1.242695 -1.398105 13 1 0 -1.624815 -1.128611 2.231695 14 1 0 -1.761650 1.111574 2.185537 15 6 0 1.430844 1.117911 -0.205668 16 6 0 0.293888 0.711308 -1.086759 17 6 0 0.273255 -0.710534 -1.108897 18 6 0 1.402769 -1.177492 -0.247189 19 1 0 -0.054059 1.375978 -1.882510 20 1 0 -0.091119 -1.333266 -1.931375 21 8 0 2.003623 -0.047963 0.362463 22 8 0 1.893278 -2.269077 0.018874 23 8 0 1.948283 2.185749 0.101075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386179 0.000000 3 C 2.382106 1.390218 0.000000 4 C 2.875043 2.487862 1.490197 0.000000 5 C 2.495464 2.886941 2.508198 1.510068 0.000000 6 C 1.390890 2.383644 2.701377 2.511593 1.491173 7 H 3.384306 2.168962 1.101330 2.208170 3.492690 8 H 3.843333 3.397248 2.156937 1.121961 2.170398 9 H 3.385831 3.814078 3.260445 2.167522 1.123286 10 H 2.168603 3.385724 3.793686 3.499713 2.205202 11 H 1.097760 2.160079 3.383922 3.963931 3.468328 12 H 2.159932 1.097379 2.169378 3.460955 3.978552 13 H 3.002793 3.499946 3.273610 2.159922 1.126012 14 H 3.411763 2.943035 2.114496 1.126078 2.155424 15 C 4.171758 3.784628 2.838257 2.945528 3.423730 16 C 2.979807 2.626407 2.162716 2.831822 3.153268 17 C 2.613018 2.964367 2.921275 3.207245 2.814330 18 C 3.758522 4.172312 3.783600 3.518733 2.915678 19 H 3.287921 2.638242 2.401654 3.499900 4.025633 20 H 2.628872 3.251109 3.623803 4.074410 3.518925 21 O 4.470991 4.489989 3.671570 3.286253 3.205382 22 O 4.532848 5.182935 4.888142 4.427560 3.518717 23 O 5.187362 4.569251 3.426867 3.522208 4.315771 6 7 8 9 10 6 C 0.000000 7 H 3.789794 0.000000 8 H 3.312208 2.481722 0.000000 9 H 2.153888 4.125940 2.281951 0.000000 10 H 1.102141 4.872940 4.193922 2.500984 0.000000 11 H 2.169061 4.300568 4.940658 4.307345 2.512344 12 H 3.383567 2.515816 4.311211 4.908969 4.298715 13 H 2.122321 4.229282 2.867433 1.797788 2.575242 14 H 3.219751 2.611702 1.801207 2.912499 4.171623 15 C 3.737383 2.968897 2.453681 3.204384 4.429994 16 C 2.906979 2.546271 2.922974 3.321331 3.661758 17 C 2.150957 3.663675 3.472846 2.840754 2.548083 18 C 2.798003 4.477458 3.425937 2.350369 2.914036 19 H 3.628397 2.462676 3.666896 4.348400 4.419546 20 H 2.427917 4.393186 4.492103 3.646370 2.523630 21 O 3.614046 4.087764 2.758144 2.552447 4.013676 22 O 3.389433 5.647421 4.327722 2.735781 3.110464 23 O 4.837504 3.176628 2.761622 4.084487 5.592898 11 12 13 14 15 11 H 0.000000 12 H 2.496787 0.000000 13 H 3.825207 4.525581 0.000000 14 H 4.420774 3.769056 2.244834 0.000000 15 C 5.097684 4.514817 4.508287 3.988724 0.000000 16 C 3.786415 3.274200 4.251924 3.885019 1.494763 17 C 3.259769 3.756002 3.864843 4.279510 2.345004 18 C 4.475353 5.087670 3.913249 4.601252 2.295950 19 H 3.932432 2.911482 5.066252 4.419816 2.254626 20 H 2.897590 3.864335 4.441312 5.071180 3.361950 21 O 5.364346 5.387564 4.222249 4.341130 1.417783 22 O 5.119524 6.125846 4.309782 5.429708 3.425777 23 O 6.146276 5.182205 5.318980 4.388899 1.225607 16 17 18 19 20 16 C 0.000000 17 C 1.422163 0.000000 18 C 2.345647 1.495457 0.000000 19 H 1.093651 2.249254 3.364050 0.000000 20 H 2.245415 1.094091 2.256645 2.709938 0.000000 21 O 2.366417 2.366024 1.417228 3.361780 3.361791 22 O 3.558534 2.515034 1.225947 4.549044 2.935480 23 O 2.514349 3.557837 3.424947 2.932527 4.546810 21 22 23 21 O 0.000000 22 O 2.250239 0.000000 23 O 2.249635 4.455924 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 2.281005 0.762926 -0.633527 2 6 0 2.320631 -0.621810 -0.682803 3 6 0 1.414264 -1.332692 0.095562 4 6 0 1.004489 -0.790300 1.421678 5 6 0 0.910100 0.716528 1.451133 6 6 0 1.322156 1.365985 0.173630 7 1 0 1.284591 -2.417326 -0.044727 8 1 0 0.033492 -1.246287 1.750367 9 1 0 -0.133320 1.029421 1.725257 10 1 0 1.140020 2.451045 0.108931 11 1 0 2.897546 1.360737 -1.317323 12 1 0 2.960864 -1.133428 -1.412589 13 1 0 1.579461 1.113210 2.265076 14 1 0 1.781296 -1.120384 2.167108 15 6 0 -1.398933 -1.162373 -0.240027 16 6 0 -0.270288 -0.702484 -1.105464 17 6 0 -0.290727 0.719488 -1.094149 18 6 0 -1.437134 1.133225 -0.227568 19 1 0 0.100317 -1.337889 -1.914776 20 1 0 0.059148 1.371695 -1.899907 21 8 0 -2.007762 -0.027226 0.352322 22 8 0 -1.960226 2.203632 0.061484 23 8 0 -1.886610 -2.251626 0.038918 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2166905 0.8830963 0.6757802 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 470.6594700247 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999261 -0.025755 0.001048 -0.028496 Ang= -4.40 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) = -0.487354767741E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-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 -0.007014051 -0.005382478 -0.002742254 2 6 -0.007345350 0.005086123 -0.002638175 3 6 0.009689457 0.004135748 0.002026177 4 6 -0.002121991 0.007256033 0.000264220 5 6 -0.000551157 -0.008055042 0.000583416 6 6 0.008721403 -0.004061792 0.002370781 7 1 -0.000501309 0.000888596 0.000543884 8 1 0.001269440 0.000765065 -0.000183867 9 1 0.000432592 -0.000986343 0.001020498 10 1 -0.000145601 -0.000493393 0.000143910 11 1 -0.000253582 -0.001284446 -0.001603528 12 1 -0.000371239 0.001347600 -0.001723319 13 1 -0.000389581 -0.000611707 -0.000012425 14 1 -0.000088526 0.001261606 0.000699237 15 6 -0.000030272 -0.001773477 0.001826218 16 6 0.002838734 -0.005652567 0.005239960 17 6 0.003878876 0.005801849 0.004989859 18 6 0.001157702 0.001137107 0.000936166 19 1 0.001744533 -0.001649147 -0.000451310 20 1 0.001199475 0.001193915 0.000514798 21 8 -0.000509192 0.000275931 -0.008209620 22 8 -0.005742301 0.013344245 -0.001677097 23 8 -0.005868058 -0.012543426 -0.001917530 ------------------------------------------------------------------- Cartesian Forces: Max 0.013344245 RMS 0.004106504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014543238 RMS 0.002817217 Search for a saddle point. Step number 19 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 3 4 6 7 8 12 13 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07486 0.00208 0.00563 0.00713 0.01118 Eigenvalues --- 0.01613 0.01795 0.02149 0.02319 0.02544 Eigenvalues --- 0.03053 0.03212 0.03254 0.03743 0.03936 Eigenvalues --- 0.04063 0.05011 0.05128 0.05247 0.05377 Eigenvalues --- 0.06565 0.07065 0.07208 0.07534 0.08291 Eigenvalues --- 0.08741 0.09029 0.09391 0.09792 0.10618 Eigenvalues --- 0.11889 0.13006 0.13210 0.14920 0.15650 Eigenvalues --- 0.15826 0.20104 0.22775 0.25000 0.25094 Eigenvalues --- 0.28134 0.30355 0.30995 0.31110 0.31157 Eigenvalues --- 0.31265 0.31812 0.33451 0.33475 0.33712 Eigenvalues --- 0.33765 0.34288 0.34448 0.34659 0.35172 Eigenvalues --- 0.37213 0.39133 0.42958 0.46999 0.52926 Eigenvalues --- 0.63470 0.94976 1.02044 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57459 -0.56930 0.15329 0.13964 -0.13742 R2 R4 R1 D83 D64 1 0.12683 0.12620 -0.12457 -0.12156 0.11737 RFO step: Lambda0=3.362195808D-05 Lambda=-2.96649977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02251131 RMS(Int)= 0.00066495 Iteration 2 RMS(Cart)= 0.00083222 RMS(Int)= 0.00022788 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00022788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61950 0.00822 0.00000 0.01919 0.01936 2.63886 R2 2.62840 0.00822 0.00000 0.00716 0.00721 2.63561 R3 2.07447 0.00183 0.00000 0.00333 0.00333 2.07780 R4 2.62713 0.00838 0.00000 0.00838 0.00850 2.63563 R5 2.07375 0.00201 0.00000 0.00389 0.00389 2.07763 R6 2.81607 0.00064 0.00000 -0.00055 -0.00059 2.81547 R7 2.08121 0.00074 0.00000 0.00149 0.00149 2.08270 R8 4.08694 -0.00019 0.00000 0.01224 0.01219 4.09913 R9 2.85362 0.00926 0.00000 0.02198 0.02186 2.87547 R10 2.12020 0.00134 0.00000 0.00338 0.00338 2.12358 R11 2.12798 0.00090 0.00000 0.00051 0.00051 2.12849 R12 2.81791 0.00087 0.00000 -0.00201 -0.00206 2.81585 R13 2.12270 0.00095 0.00000 0.00156 0.00156 2.12427 R14 2.12785 0.00044 0.00000 0.00021 0.00021 2.12806 R15 2.08274 0.00046 0.00000 0.00029 0.00029 2.08303 R16 4.06472 0.00043 0.00000 0.03588 0.03590 4.10062 R17 2.82469 -0.00814 0.00000 -0.01237 -0.01238 2.81231 R18 2.67922 -0.00992 0.00000 -0.01492 -0.01493 2.66430 R19 2.31606 -0.01389 0.00000 -0.00976 -0.00976 2.30630 R20 2.68750 -0.00833 0.00000 -0.02202 -0.02207 2.66543 R21 2.06670 -0.00123 0.00000 -0.00193 -0.00193 2.06477 R22 2.82600 -0.00810 0.00000 -0.01428 -0.01427 2.81174 R23 2.06753 -0.00147 0.00000 -0.00304 -0.00304 2.06449 R24 2.67817 -0.00974 0.00000 -0.01381 -0.01381 2.66437 R25 2.31670 -0.01454 0.00000 -0.01038 -0.01038 2.30632 A1 2.06401 -0.00148 0.00000 -0.00196 -0.00205 2.06196 A2 2.10112 0.00108 0.00000 0.00075 0.00069 2.10180 A3 2.10894 0.00024 0.00000 -0.00165 -0.00171 2.10723 A4 2.06266 -0.00152 0.00000 -0.00188 -0.00196 2.06070 A5 2.10140 0.00112 0.00000 0.00098 0.00084 2.10223 A6 2.11100 0.00023 0.00000 -0.00253 -0.00267 2.10833 A7 2.08449 0.00101 0.00000 0.00142 0.00141 2.08590 A8 2.10486 -0.00071 0.00000 -0.00196 -0.00193 2.10294 A9 1.61870 -0.00038 0.00000 0.00251 0.00248 1.62118 A10 2.02577 -0.00045 0.00000 -0.00217 -0.00223 2.02354 A11 1.74563 -0.00068 0.00000 -0.00072 -0.00072 1.74491 A12 1.69565 0.00144 0.00000 0.00516 0.00518 1.70083 A13 1.97985 -0.00001 0.00000 0.00080 0.00071 1.98056 A14 1.92918 -0.00024 0.00000 -0.00343 -0.00339 1.92578 A15 1.86785 -0.00040 0.00000 0.00301 0.00301 1.87085 A16 1.92382 -0.00062 0.00000 -0.00291 -0.00292 1.92090 A17 1.89938 0.00148 0.00000 0.00488 0.00492 1.90430 A18 1.85871 -0.00016 0.00000 -0.00217 -0.00217 1.85654 A19 1.98299 -0.00027 0.00000 -0.00135 -0.00144 1.98155 A20 1.91854 -0.00058 0.00000 0.00041 0.00044 1.91897 A21 1.90549 0.00140 0.00000 0.00050 0.00051 1.90600 A22 1.92243 0.00008 0.00000 0.00111 0.00112 1.92355 A23 1.87714 -0.00027 0.00000 -0.00170 -0.00167 1.87548 A24 1.85215 -0.00034 0.00000 0.00117 0.00116 1.85331 A25 2.09303 0.00116 0.00000 -0.00107 -0.00112 2.09192 A26 2.10217 -0.00076 0.00000 -0.00029 -0.00021 2.10196 A27 1.61538 -0.00042 0.00000 -0.00013 -0.00023 1.61515 A28 2.01907 -0.00050 0.00000 0.00183 0.00179 2.02086 A29 1.73842 -0.00078 0.00000 0.00209 0.00222 1.74063 A30 1.70862 0.00148 0.00000 -0.00322 -0.00325 1.70537 A31 1.89632 0.00330 0.00000 0.00816 0.00704 1.90336 A32 2.35415 -0.00036 0.00000 -0.00119 -0.00063 2.35352 A33 2.03266 -0.00295 0.00000 -0.00695 -0.00640 2.02626 A34 1.74868 -0.00030 0.00000 -0.00400 -0.00378 1.74490 A35 1.87353 0.00238 0.00000 0.00404 0.00397 1.87750 A36 1.54850 -0.00086 0.00000 0.00863 0.00858 1.55708 A37 1.86729 -0.00151 0.00000 -0.00010 -0.00056 1.86673 A38 2.10083 0.00071 0.00000 -0.00032 -0.00009 2.10074 A39 2.20393 0.00028 0.00000 -0.00441 -0.00424 2.19969 A40 1.86966 0.00209 0.00000 0.00287 0.00280 1.87246 A41 1.72149 0.00013 0.00000 0.01006 0.01027 1.73176 A42 1.58591 -0.00094 0.00000 -0.01675 -0.01683 1.56908 A43 1.86738 -0.00150 0.00000 0.00072 0.00024 1.86762 A44 2.19639 0.00038 0.00000 0.00230 0.00248 2.19887 A45 2.10248 0.00056 0.00000 0.00007 0.00034 2.10282 A46 1.89571 0.00321 0.00000 0.00832 0.00724 1.90296 A47 2.35362 -0.00032 0.00000 -0.00059 -0.00005 2.35357 A48 2.03382 -0.00289 0.00000 -0.00773 -0.00719 2.02663 A49 1.88781 -0.00336 0.00000 -0.00308 -0.00475 1.88306 D1 -0.01904 0.00021 0.00000 0.01211 0.01211 -0.00693 D2 2.98721 -0.00124 0.00000 -0.01649 -0.01649 2.97072 D3 -3.01718 0.00148 0.00000 0.03457 0.03457 -2.98261 D4 -0.01093 0.00002 0.00000 0.00597 0.00597 -0.00496 D5 0.59339 0.00097 0.00000 0.00375 0.00375 0.59714 D6 -2.95516 0.00058 0.00000 0.00548 0.00546 -2.94970 D7 -1.19754 0.00193 0.00000 0.00158 0.00149 -1.19605 D8 -2.69233 -0.00023 0.00000 -0.01861 -0.01858 -2.71091 D9 0.04230 -0.00062 0.00000 -0.01688 -0.01686 0.02544 D10 1.79993 0.00073 0.00000 -0.02078 -0.02083 1.77909 D11 -0.59638 -0.00118 0.00000 -0.00699 -0.00694 -0.60332 D12 2.94828 -0.00067 0.00000 0.00118 0.00123 2.94951 D13 1.20341 -0.00202 0.00000 -0.00609 -0.00604 1.19737 D14 2.68133 0.00021 0.00000 0.02149 0.02148 2.70282 D15 -0.05719 0.00072 0.00000 0.02966 0.02965 -0.02754 D16 -1.80206 -0.00062 0.00000 0.02239 0.02238 -1.77968 D17 0.61205 0.00140 0.00000 -0.01385 -0.01382 0.59823 D18 2.78299 0.00038 0.00000 -0.01979 -0.01980 2.76320 D19 -1.48295 -0.00016 0.00000 -0.02245 -0.02245 -1.50541 D20 -2.91486 0.00083 0.00000 -0.02166 -0.02161 -2.93647 D21 -0.74392 -0.00019 0.00000 -0.02760 -0.02759 -0.77151 D22 1.27332 -0.00073 0.00000 -0.03026 -0.03024 1.24308 D23 -1.11487 0.00199 0.00000 -0.01676 -0.01670 -1.13157 D24 1.05607 0.00096 0.00000 -0.02270 -0.02267 1.03340 D25 3.07330 0.00042 0.00000 -0.02536 -0.02532 3.04798 D26 -2.95098 -0.00027 0.00000 -0.01222 -0.01190 -2.96288 D27 -1.00425 -0.00129 0.00000 -0.01267 -0.01280 -1.01704 D28 1.22647 -0.00080 0.00000 -0.01326 -0.01317 1.21330 D29 -0.84727 0.00056 0.00000 -0.01029 -0.00998 -0.85725 D30 1.09947 -0.00045 0.00000 -0.01074 -0.01088 1.08858 D31 -2.95301 0.00004 0.00000 -0.01133 -0.01125 -2.96426 D32 1.21498 0.00032 0.00000 -0.01135 -0.01109 1.20389 D33 -3.12147 -0.00070 0.00000 -0.01180 -0.01199 -3.13345 D34 -0.89076 -0.00021 0.00000 -0.01239 -0.01236 -0.90311 D35 -0.05918 0.00012 0.00000 0.02733 0.02735 -0.03184 D36 2.10400 -0.00041 0.00000 0.02811 0.02810 2.13210 D37 -2.15420 -0.00035 0.00000 0.03003 0.03004 -2.12416 D38 -2.23302 0.00094 0.00000 0.03354 0.03356 -2.19946 D39 -0.06984 0.00040 0.00000 0.03431 0.03432 -0.03552 D40 1.95514 0.00047 0.00000 0.03624 0.03626 1.99140 D41 2.01781 0.00062 0.00000 0.03496 0.03498 2.05279 D42 -2.10220 0.00009 0.00000 0.03574 0.03574 -2.06646 D43 -0.07721 0.00015 0.00000 0.03767 0.03768 -0.03953 D44 -0.52569 -0.00159 0.00000 -0.02495 -0.02493 -0.55061 D45 3.00425 -0.00113 0.00000 -0.02616 -0.02616 2.97809 D46 1.19521 -0.00227 0.00000 -0.02411 -0.02414 1.17107 D47 -2.68675 -0.00070 0.00000 -0.02534 -0.02531 -2.71206 D48 0.84319 -0.00024 0.00000 -0.02656 -0.02654 0.81665 D49 -0.96585 -0.00137 0.00000 -0.02451 -0.02453 -0.99038 D50 1.58531 -0.00019 0.00000 -0.02637 -0.02635 1.55897 D51 -1.16794 0.00027 0.00000 -0.02758 -0.02758 -1.19551 D52 -2.97697 -0.00086 0.00000 -0.02553 -0.02556 -3.00254 D53 1.06668 0.00117 0.00000 -0.01089 -0.01080 1.05588 D54 3.00156 0.00018 0.00000 -0.00540 -0.00571 2.99585 D55 -1.16964 0.00059 0.00000 -0.00736 -0.00747 -1.17711 D56 -1.04392 0.00020 0.00000 -0.01008 -0.00994 -1.05386 D57 0.89097 -0.00079 0.00000 -0.00460 -0.00486 0.88611 D58 3.00294 -0.00038 0.00000 -0.00656 -0.00661 2.99633 D59 -3.10089 0.00052 0.00000 -0.01165 -0.01149 -3.11238 D60 -1.16601 -0.00047 0.00000 -0.00617 -0.00641 -1.17241 D61 0.94597 -0.00006 0.00000 -0.00812 -0.00816 0.93781 D62 1.87484 0.00274 0.00000 0.05889 0.05895 1.93379 D63 -0.07675 0.00074 0.00000 0.05611 0.05631 -0.02044 D64 -2.75838 0.00170 0.00000 0.06660 0.06679 -2.69158 D65 -1.27947 0.00161 0.00000 0.06108 0.06105 -1.21842 D66 3.05213 -0.00040 0.00000 0.05830 0.05840 3.11053 D67 0.37050 0.00057 0.00000 0.06880 0.06889 0.43939 D68 0.13117 -0.00109 0.00000 -0.09127 -0.09114 0.04003 D69 -3.00036 -0.00021 0.00000 -0.09303 -0.09282 -3.09318 D70 -0.03750 0.00003 0.00000 0.01459 0.01461 -0.02290 D71 -1.86968 -0.00034 0.00000 0.00189 0.00187 -1.86781 D72 1.77780 0.00069 0.00000 -0.00419 -0.00424 1.77355 D73 1.82674 0.00005 0.00000 0.01171 0.01176 1.83850 D74 -0.00544 -0.00033 0.00000 -0.00098 -0.00098 -0.00641 D75 -2.64115 0.00071 0.00000 -0.00706 -0.00709 -2.64824 D76 -1.80992 -0.00090 0.00000 0.00192 0.00201 -1.80791 D77 2.64109 -0.00127 0.00000 -0.01077 -0.01072 2.63037 D78 0.00538 -0.00024 0.00000 -0.01685 -0.01684 -0.01146 D79 -1.85080 -0.00206 0.00000 -0.06165 -0.06173 -1.91253 D80 1.30023 -0.00142 0.00000 -0.06193 -0.06192 1.23831 D81 0.08592 -0.00017 0.00000 -0.05447 -0.05464 0.03128 D82 -3.04624 0.00047 0.00000 -0.05475 -0.05483 -3.10107 D83 2.75434 -0.00115 0.00000 -0.04801 -0.04818 2.70616 D84 -0.37782 -0.00051 0.00000 -0.04830 -0.04837 -0.42619 D85 -0.13451 0.00088 0.00000 0.09060 0.09048 -0.04404 D86 2.99960 0.00038 0.00000 0.09085 0.09066 3.09026 Item Value Threshold Converged? Maximum Force 0.014543 0.000450 NO RMS Force 0.002817 0.000300 NO Maximum Displacement 0.130854 0.001800 NO RMS Displacement 0.022537 0.001200 NO Predicted change in Energy=-1.626338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309447 -0.694938 -0.660537 2 6 0 -2.307847 0.701452 -0.670458 3 6 0 -1.374307 1.362345 0.127632 4 6 0 -0.983190 0.774486 1.439578 5 6 0 -0.958909 -0.746955 1.439035 6 6 0 -1.372503 -1.348158 0.139866 7 1 0 -1.213302 2.447137 0.018216 8 1 0 0.014585 1.175781 1.765500 9 1 0 0.063110 -1.114328 1.729112 10 1 0 -1.216582 -2.435079 0.043225 11 1 0 -2.921742 -1.256172 -1.380998 12 1 0 -2.915063 1.254130 -1.401616 13 1 0 -1.665531 -1.129012 2.228255 14 1 0 -1.732831 1.131016 2.200887 15 6 0 1.429073 1.121080 -0.220705 16 6 0 0.295660 0.705791 -1.091153 17 6 0 0.283599 -0.704564 -1.105851 18 6 0 1.414571 -1.158356 -0.252131 19 1 0 -0.052605 1.359932 -1.894052 20 1 0 -0.085073 -1.334933 -1.918396 21 8 0 2.060515 -0.029980 0.293217 22 8 0 1.881237 -2.244106 0.052628 23 8 0 1.907812 2.191845 0.116561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396426 0.000000 3 C 2.393348 1.394713 0.000000 4 C 2.885940 2.492449 1.489883 0.000000 5 C 2.496970 2.892658 2.518229 1.521635 0.000000 6 C 1.394706 2.394242 2.710531 2.519213 1.490082 7 H 3.396303 2.172491 1.102120 2.207030 3.505091 8 H 3.845305 3.398907 2.155559 1.123752 2.179720 9 H 3.393426 3.830983 3.280978 2.178577 1.124114 10 H 2.172032 3.396767 3.801635 3.507931 2.205549 11 H 1.099524 2.171180 3.395166 3.979599 3.473413 12 H 2.171367 1.099435 2.173532 3.469088 3.987502 13 H 2.991349 3.487937 3.271740 2.170462 1.126122 14 H 3.443014 2.959694 2.116704 1.126350 2.169366 15 C 4.179462 3.787207 2.835222 2.948844 3.456406 16 C 2.988989 2.637281 2.169168 2.836331 3.175888 17 C 2.631023 2.980275 2.922712 3.204926 2.832325 18 C 3.774899 4.182139 3.778359 3.513833 2.943247 19 H 3.292018 2.648943 2.415390 3.510246 4.045964 20 H 2.634319 3.262658 3.622660 4.065987 3.518757 21 O 4.521988 4.532797 3.709984 3.350440 3.308152 22 O 4.524417 5.171807 4.859082 4.386396 3.497144 23 O 5.169397 4.540093 3.385335 3.480973 4.313185 6 7 8 9 10 6 C 0.000000 7 H 3.800580 0.000000 8 H 3.307108 2.485368 0.000000 9 H 2.154383 4.152159 2.290912 0.000000 10 H 1.102292 4.882281 4.185727 2.494837 0.000000 11 H 2.172931 4.311736 4.943365 4.313032 2.515115 12 H 3.395226 2.516978 4.315043 4.927532 4.310761 13 H 2.120203 4.228194 2.889464 1.799322 2.584903 14 H 3.244064 2.601180 1.801396 2.913683 4.199887 15 C 3.751796 2.966084 2.439011 3.265683 4.440204 16 C 2.918370 2.557333 2.908669 3.364641 3.665890 17 C 2.169953 3.665714 3.442778 2.872897 2.562342 18 C 2.820899 4.469719 3.388065 2.398689 2.939426 19 H 3.634928 2.487168 3.664798 4.388926 4.417012 20 H 2.427775 4.396296 4.459226 3.657176 2.517656 21 O 3.680587 4.114561 2.794155 2.688350 4.072635 22 O 3.375967 5.620064 4.256048 2.718930 3.103714 23 O 4.826243 3.133081 2.708448 4.115097 5.583515 11 12 13 14 15 11 H 0.000000 12 H 2.510395 0.000000 13 H 3.823734 4.518479 0.000000 14 H 4.465655 3.793528 2.261195 0.000000 15 C 5.091875 4.503750 4.542784 3.982692 0.000000 16 C 3.779548 3.271973 4.269805 3.890131 1.488210 17 C 3.264075 3.762366 3.885296 4.286007 2.329929 18 C 4.481911 5.087941 3.954769 4.600506 2.279699 19 H 3.916525 2.906433 5.078365 4.432165 2.247779 20 H 2.888199 3.870291 4.442405 5.075874 3.347655 21 O 5.397168 5.410894 4.340006 4.401884 1.409885 22 O 5.108806 6.112035 4.307708 5.391470 3.406411 23 O 6.120138 5.142401 5.315648 4.327129 1.220441 16 17 18 19 20 16 C 0.000000 17 C 1.410483 0.000000 18 C 2.330443 1.487906 0.000000 19 H 1.092628 2.235271 3.345189 0.000000 20 H 2.234691 1.092480 2.248678 2.695170 0.000000 21 O 2.360626 2.360061 1.409922 3.343842 3.346294 22 O 3.538952 2.502940 1.220453 4.529723 2.928806 23 O 2.503190 3.538579 3.406327 2.928801 4.533299 21 22 23 21 O 0.000000 22 O 2.234363 0.000000 23 O 2.234062 4.436491 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 2.293078 0.744776 -0.648820 2 6 0 2.318094 -0.651019 -0.682527 3 6 0 1.397770 -1.343090 0.104408 4 6 0 0.996253 -0.785223 1.426270 5 6 0 0.942972 0.735267 1.451652 6 6 0 1.344301 1.366284 0.162816 7 1 0 1.257413 -2.428735 -0.023435 8 1 0 0.006492 -1.210964 1.745543 9 1 0 -0.085703 1.078091 1.748186 10 1 0 1.167634 2.451522 0.084743 11 1 0 2.894160 1.329771 -1.359759 12 1 0 2.935326 -1.179486 -1.423138 13 1 0 1.642624 1.117236 2.247100 14 1 0 1.752981 -1.140304 2.181218 15 6 0 -1.409894 -1.149434 -0.239108 16 6 0 -0.285092 -0.697844 -1.102622 17 6 0 -0.299928 0.712531 -1.093294 18 6 0 -1.438868 1.130069 -0.231700 19 1 0 0.075129 -1.331457 -1.916631 20 1 0 0.056204 1.363560 -1.895069 21 8 0 -2.062877 -0.019543 0.294498 22 8 0 -1.925976 2.201374 0.091621 23 8 0 -1.867944 -2.234722 0.079980 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201797 0.8799022 0.6750282 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 470.5261987193 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002750 -0.001503 0.003257 Ang= 0.52 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) = -0.503518102732E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000170090 -0.000148983 0.000289488 2 6 -0.000137915 0.000069780 0.000181302 3 6 0.000239860 -0.000057056 -0.000036487 4 6 -0.000193386 0.000252493 -0.000118817 5 6 0.000000022 -0.000334564 -0.000088215 6 6 0.000094621 0.000093743 -0.000046923 7 1 -0.000069257 0.000046891 0.000096771 8 1 0.000151781 -0.000016507 -0.000241685 9 1 -0.000031576 -0.000131715 0.000139127 10 1 0.000046277 0.000002186 -0.000069667 11 1 0.000109159 0.000020489 -0.000085280 12 1 0.000089145 -0.000030377 -0.000077563 13 1 -0.000139800 0.000064213 -0.000167352 14 1 0.000145478 0.000100429 0.000075429 15 6 -0.000082896 -0.000286856 0.000143542 16 6 -0.000284837 0.000010208 0.000106463 17 6 -0.000119449 0.000150805 0.000153248 18 6 0.000063032 0.000290118 0.000061590 19 1 0.000132699 -0.000124504 -0.000183147 20 1 0.000123943 -0.000006000 -0.000079585 21 8 0.000482798 0.000010432 -0.000801133 22 8 -0.000220375 -0.000082655 0.000363261 23 8 -0.000229234 0.000107430 0.000385633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000801133 RMS 0.000190078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286599 RMS 0.000089436 Search for a saddle point. Step number 20 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 3 4 5 6 8 9 11 12 13 14 15 16 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07392 0.00209 0.00533 0.00746 0.01118 Eigenvalues --- 0.01633 0.01705 0.02155 0.02325 0.02557 Eigenvalues --- 0.03048 0.03188 0.03227 0.03749 0.03932 Eigenvalues --- 0.04076 0.05005 0.05123 0.05252 0.05375 Eigenvalues --- 0.06550 0.07053 0.07205 0.07521 0.08301 Eigenvalues --- 0.08731 0.09020 0.09399 0.09779 0.10600 Eigenvalues --- 0.11886 0.13053 0.13187 0.14874 0.15609 Eigenvalues --- 0.15770 0.20107 0.22822 0.25001 0.25096 Eigenvalues --- 0.28187 0.30396 0.30996 0.31114 0.31158 Eigenvalues --- 0.31267 0.31817 0.33452 0.33475 0.33712 Eigenvalues --- 0.33765 0.34297 0.34449 0.34650 0.35247 Eigenvalues --- 0.37420 0.39167 0.42990 0.47015 0.53228 Eigenvalues --- 0.63691 0.94976 1.02286 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 -0.57473 -0.56957 0.15263 0.14033 -0.13605 R2 R4 R1 D83 D64 1 0.12994 0.12908 -0.12226 -0.11789 0.11314 RFO step: Lambda0=2.386726247D-08 Lambda=-1.48162892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01734172 RMS(Int)= 0.00017472 Iteration 2 RMS(Cart)= 0.00021930 RMS(Int)= 0.00003863 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63886 0.00009 0.00000 -0.00073 -0.00069 2.63817 R2 2.63561 -0.00010 0.00000 -0.00150 -0.00148 2.63413 R3 2.07780 -0.00002 0.00000 -0.00047 -0.00047 2.07733 R4 2.63563 0.00000 0.00000 -0.00087 -0.00085 2.63477 R5 2.07763 -0.00001 0.00000 -0.00034 -0.00034 2.07729 R6 2.81547 -0.00025 0.00000 -0.00003 -0.00004 2.81543 R7 2.08270 0.00003 0.00000 0.00048 0.00048 2.08318 R8 4.09913 -0.00015 0.00000 -0.00044 -0.00045 4.09869 R9 2.87547 0.00026 0.00000 0.00036 0.00035 2.87582 R10 2.12358 0.00006 0.00000 0.00054 0.00054 2.12412 R11 2.12849 -0.00001 0.00000 -0.00057 -0.00057 2.12792 R12 2.81585 -0.00021 0.00000 -0.00102 -0.00101 2.81483 R13 2.12427 0.00005 0.00000 -0.00020 -0.00020 2.12407 R14 2.12806 -0.00005 0.00000 -0.00013 -0.00013 2.12793 R15 2.08303 0.00001 0.00000 0.00005 0.00005 2.08308 R16 4.10062 0.00000 0.00000 0.00342 0.00341 4.10403 R17 2.81231 0.00001 0.00000 0.00108 0.00110 2.81341 R18 2.66430 -0.00014 0.00000 -0.00038 -0.00037 2.66393 R19 2.30630 0.00011 0.00000 0.00074 0.00074 2.30704 R20 2.66543 -0.00015 0.00000 -0.00063 -0.00065 2.66478 R21 2.06477 0.00002 0.00000 0.00020 0.00020 2.06496 R22 2.81174 0.00005 0.00000 0.00118 0.00117 2.81290 R23 2.06449 0.00002 0.00000 0.00039 0.00039 2.06487 R24 2.66437 -0.00013 0.00000 -0.00027 -0.00028 2.66408 R25 2.30632 0.00008 0.00000 0.00071 0.00071 2.30703 A1 2.06196 0.00000 0.00000 -0.00051 -0.00055 2.06141 A2 2.10180 -0.00001 0.00000 -0.00099 -0.00098 2.10083 A3 2.10723 0.00000 0.00000 0.00057 0.00058 2.10781 A4 2.06070 0.00000 0.00000 0.00077 0.00073 2.06143 A5 2.10223 -0.00002 0.00000 -0.00147 -0.00146 2.10077 A6 2.10833 0.00001 0.00000 -0.00040 -0.00039 2.10794 A7 2.08590 -0.00001 0.00000 0.00325 0.00322 2.08912 A8 2.10294 0.00003 0.00000 -0.00106 -0.00104 2.10189 A9 1.62118 0.00006 0.00000 -0.00062 -0.00062 1.62056 A10 2.02354 -0.00002 0.00000 -0.00141 -0.00138 2.02216 A11 1.74491 -0.00007 0.00000 -0.00378 -0.00381 1.74110 A12 1.70083 0.00001 0.00000 0.00242 0.00244 1.70327 A13 1.98056 0.00000 0.00000 0.00046 0.00032 1.98088 A14 1.92578 -0.00007 0.00000 -0.00163 -0.00159 1.92419 A15 1.87085 -0.00001 0.00000 0.00325 0.00329 1.87415 A16 1.92090 0.00003 0.00000 -0.00129 -0.00125 1.91965 A17 1.90430 0.00003 0.00000 0.00050 0.00054 1.90484 A18 1.85654 0.00002 0.00000 -0.00125 -0.00127 1.85526 A19 1.98155 -0.00001 0.00000 -0.00044 -0.00058 1.98097 A20 1.91897 0.00004 0.00000 0.00116 0.00119 1.92016 A21 1.90600 0.00002 0.00000 -0.00138 -0.00133 1.90467 A22 1.92355 -0.00004 0.00000 0.00036 0.00041 1.92396 A23 1.87548 -0.00002 0.00000 -0.00210 -0.00206 1.87341 A24 1.85331 0.00001 0.00000 0.00250 0.00248 1.85579 A25 2.09192 0.00001 0.00000 -0.00214 -0.00218 2.08974 A26 2.10196 0.00001 0.00000 0.00050 0.00052 2.10248 A27 1.61515 0.00007 0.00000 0.00293 0.00293 1.61808 A28 2.02086 -0.00002 0.00000 0.00117 0.00120 2.02206 A29 1.74063 -0.00008 0.00000 0.00124 0.00122 1.74185 A30 1.70537 0.00001 0.00000 -0.00309 -0.00307 1.70231 A31 1.90336 0.00003 0.00000 0.00004 -0.00007 1.90329 A32 2.35352 -0.00001 0.00000 -0.00004 0.00000 2.35352 A33 2.02626 -0.00002 0.00000 0.00006 0.00011 2.02637 A34 1.74490 -0.00013 0.00000 -0.00544 -0.00538 1.73952 A35 1.87750 0.00006 0.00000 -0.00204 -0.00213 1.87538 A36 1.55708 0.00004 0.00000 0.00745 0.00748 1.56456 A37 1.86673 -0.00001 0.00000 0.00035 0.00029 1.86703 A38 2.10074 0.00005 0.00000 0.00029 0.00031 2.10105 A39 2.19969 -0.00003 0.00000 -0.00115 -0.00111 2.19857 A40 1.87246 0.00000 0.00000 0.00197 0.00190 1.87436 A41 1.73176 -0.00002 0.00000 0.00446 0.00451 1.73627 A42 1.56908 0.00001 0.00000 -0.00572 -0.00570 1.56339 A43 1.86762 -0.00002 0.00000 -0.00003 -0.00010 1.86752 A44 2.19887 0.00000 0.00000 0.00050 0.00054 2.19942 A45 2.10282 0.00003 0.00000 -0.00042 -0.00039 2.10243 A46 1.90296 0.00002 0.00000 0.00037 0.00021 1.90317 A47 2.35357 0.00001 0.00000 0.00017 0.00025 2.35382 A48 2.02663 -0.00002 0.00000 -0.00052 -0.00044 2.02619 A49 1.88306 0.00000 0.00000 0.00086 0.00065 1.88371 D1 -0.00693 0.00003 0.00000 0.00695 0.00696 0.00002 D2 2.97072 -0.00006 0.00000 -0.00054 -0.00054 2.97018 D3 -2.98261 0.00011 0.00000 0.01317 0.01316 -2.96945 D4 -0.00496 0.00001 0.00000 0.00567 0.00567 0.00071 D5 0.59714 0.00002 0.00000 0.00262 0.00260 0.59974 D6 -2.94970 0.00001 0.00000 0.00155 0.00154 -2.94816 D7 -1.19605 0.00007 0.00000 -0.00021 -0.00019 -1.19624 D8 -2.71091 -0.00006 0.00000 -0.00377 -0.00379 -2.71470 D9 0.02544 -0.00006 0.00000 -0.00484 -0.00485 0.02059 D10 1.77909 -0.00001 0.00000 -0.00660 -0.00658 1.77251 D11 -0.60332 -0.00003 0.00000 0.00320 0.00323 -0.60009 D12 2.94951 -0.00002 0.00000 0.00133 0.00133 2.95084 D13 1.19737 -0.00007 0.00000 -0.00097 -0.00099 1.19638 D14 2.70282 0.00007 0.00000 0.01083 0.01086 2.71367 D15 -0.02754 0.00008 0.00000 0.00896 0.00896 -0.01858 D16 -1.77968 0.00002 0.00000 0.00666 0.00664 -1.77304 D17 0.59823 -0.00003 0.00000 -0.02352 -0.02353 0.57470 D18 2.76320 -0.00005 0.00000 -0.02614 -0.02617 2.73703 D19 -1.50541 -0.00007 0.00000 -0.02666 -0.02667 -1.53207 D20 -2.93647 -0.00003 0.00000 -0.02171 -0.02170 -2.95817 D21 -0.77151 -0.00005 0.00000 -0.02433 -0.02434 -0.79585 D22 1.24308 -0.00007 0.00000 -0.02485 -0.02484 1.21823 D23 -1.13157 -0.00006 0.00000 -0.02139 -0.02136 -1.15293 D24 1.03340 -0.00008 0.00000 -0.02401 -0.02400 1.00940 D25 3.04798 -0.00009 0.00000 -0.02453 -0.02450 3.02348 D26 -2.96288 0.00005 0.00000 -0.01263 -0.01259 -2.97547 D27 -1.01704 0.00000 0.00000 -0.01511 -0.01512 -1.03216 D28 1.21330 0.00000 0.00000 -0.01390 -0.01388 1.19942 D29 -0.85725 0.00004 0.00000 -0.01004 -0.01005 -0.86730 D30 1.08858 -0.00001 0.00000 -0.01253 -0.01257 1.07601 D31 -2.96426 -0.00001 0.00000 -0.01132 -0.01134 -2.97560 D32 1.20389 0.00001 0.00000 -0.01177 -0.01176 1.19214 D33 -3.13345 -0.00004 0.00000 -0.01426 -0.01428 3.13545 D34 -0.90311 -0.00004 0.00000 -0.01305 -0.01304 -0.91616 D35 -0.03184 0.00006 0.00000 0.03084 0.03084 -0.00100 D36 2.13210 0.00003 0.00000 0.03188 0.03187 2.16396 D37 -2.12416 0.00008 0.00000 0.03476 0.03476 -2.08940 D38 -2.19946 0.00013 0.00000 0.03364 0.03366 -2.16580 D39 -0.03552 0.00010 0.00000 0.03469 0.03469 -0.00084 D40 1.99140 0.00015 0.00000 0.03756 0.03758 2.02899 D41 2.05279 0.00007 0.00000 0.03560 0.03559 2.08838 D42 -2.06646 0.00005 0.00000 0.03664 0.03662 -2.02984 D43 -0.03953 0.00009 0.00000 0.03952 0.03951 -0.00001 D44 -0.55061 -0.00007 0.00000 -0.02271 -0.02271 -0.57332 D45 2.97809 -0.00007 0.00000 -0.02158 -0.02159 2.95650 D46 1.17107 -0.00004 0.00000 -0.01905 -0.01908 1.15199 D47 -2.71206 -0.00009 0.00000 -0.02418 -0.02416 -2.73622 D48 0.81665 -0.00009 0.00000 -0.02305 -0.02305 0.79360 D49 -0.99038 -0.00005 0.00000 -0.02052 -0.02053 -1.01091 D50 1.55897 -0.00007 0.00000 -0.02618 -0.02617 1.53279 D51 -1.19551 -0.00007 0.00000 -0.02505 -0.02506 -1.22057 D52 -3.00254 -0.00003 0.00000 -0.02252 -0.02255 -3.02508 D53 1.05588 -0.00006 0.00000 -0.01603 -0.01602 1.03986 D54 2.99585 -0.00009 0.00000 -0.01372 -0.01376 2.98209 D55 -1.17711 -0.00006 0.00000 -0.01479 -0.01481 -1.19193 D56 -1.05386 -0.00007 0.00000 -0.01468 -0.01463 -1.06850 D57 0.88611 -0.00010 0.00000 -0.01237 -0.01238 0.87373 D58 2.99633 -0.00008 0.00000 -0.01345 -0.01343 2.98290 D59 -3.11238 -0.00004 0.00000 -0.01539 -0.01536 -3.12775 D60 -1.17241 -0.00007 0.00000 -0.01308 -0.01311 -1.18552 D61 0.93781 -0.00004 0.00000 -0.01416 -0.01416 0.92365 D62 1.93379 0.00021 0.00000 0.01017 0.01010 1.94389 D63 -0.02044 0.00020 0.00000 0.01446 0.01447 -0.00597 D64 -2.69158 0.00019 0.00000 0.01575 0.01575 -2.67583 D65 -1.21842 0.00018 0.00000 0.01714 0.01709 -1.20134 D66 3.11053 0.00018 0.00000 0.02143 0.02145 3.13198 D67 0.43939 0.00016 0.00000 0.02273 0.02274 0.46212 D68 0.04003 -0.00029 0.00000 -0.02989 -0.02991 0.01012 D69 -3.09318 -0.00027 0.00000 -0.03539 -0.03542 -3.12860 D70 -0.02290 0.00005 0.00000 0.01865 0.01864 -0.00426 D71 -1.86781 0.00009 0.00000 0.01286 0.01284 -1.85497 D72 1.77355 0.00007 0.00000 0.01291 0.01289 1.78644 D73 1.83850 -0.00008 0.00000 0.01182 0.01183 1.85033 D74 -0.00641 -0.00004 0.00000 0.00603 0.00603 -0.00038 D75 -2.64824 -0.00006 0.00000 0.00608 0.00608 -2.64217 D76 -1.80791 -0.00003 0.00000 0.01097 0.01099 -1.79692 D77 2.63037 0.00000 0.00000 0.00518 0.00518 2.63555 D78 -0.01146 -0.00002 0.00000 0.00523 0.00523 -0.00623 D79 -1.91253 -0.00012 0.00000 -0.02853 -0.02847 -1.94100 D80 1.23831 -0.00015 0.00000 -0.03249 -0.03243 1.20587 D81 0.03128 -0.00013 0.00000 -0.02465 -0.02466 0.00662 D82 -3.10107 -0.00016 0.00000 -0.02861 -0.02862 -3.12969 D83 2.70616 -0.00012 0.00000 -0.02439 -0.02439 2.68177 D84 -0.42619 -0.00015 0.00000 -0.02834 -0.02835 -0.45454 D85 -0.04404 0.00026 0.00000 0.03365 0.03368 -0.01036 D86 3.09026 0.00029 0.00000 0.03678 0.03681 3.12707 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.080455 0.001800 NO RMS Displacement 0.017343 0.001200 NO Predicted change in Energy=-7.689082D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311876 -0.693083 -0.663234 2 6 0 -2.308683 0.702972 -0.664542 3 6 0 -1.371156 1.358538 0.132480 4 6 0 -0.967969 0.764567 1.437980 5 6 0 -0.970905 -0.757249 1.438900 6 6 0 -1.377588 -1.351241 0.134857 7 1 0 -1.211665 2.444342 0.028484 8 1 0 0.043907 1.147017 1.743431 9 1 0 0.039528 -1.143767 1.743903 10 1 0 -1.220801 -2.437455 0.031629 11 1 0 -2.918991 -1.248128 -1.392442 12 1 0 -2.913781 1.259363 -1.394371 13 1 0 -1.698170 -1.124386 2.216261 14 1 0 -1.693775 1.135630 2.214834 15 6 0 1.425487 1.134327 -0.233303 16 6 0 0.291615 0.705617 -1.097623 17 6 0 0.286941 -0.704509 -1.101111 18 6 0 1.417886 -1.145615 -0.239665 19 1 0 -0.061871 1.350607 -1.905769 20 1 0 -0.075604 -1.343842 -1.909674 21 8 0 2.076207 -0.009195 0.272804 22 8 0 1.874452 -2.227203 0.095203 23 8 0 1.888043 2.211106 0.108784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396059 0.000000 3 C 2.393170 1.394263 0.000000 4 C 2.888932 2.494375 1.489863 0.000000 5 C 2.494251 2.889008 2.518628 1.521819 0.000000 6 C 1.393920 2.392857 2.709787 2.518443 1.489546 7 H 3.395934 2.171659 1.102371 2.206289 3.506768 8 H 3.837670 3.395613 2.154601 1.124038 2.179177 9 H 3.395074 3.837337 3.293667 2.179536 1.124010 10 H 2.171662 3.395648 3.800308 3.506378 2.205890 11 H 1.099276 2.170047 3.393506 3.983555 3.471671 12 H 2.169999 1.099256 2.172740 3.471774 3.983581 13 H 2.975592 3.465687 3.257912 2.169575 1.126052 14 H 3.465474 2.975922 2.118954 1.126048 2.169702 15 C 4.182361 3.783657 2.829360 2.942539 3.480950 16 C 2.987176 2.636117 2.168932 2.831838 3.188712 17 C 2.635472 2.984771 2.920136 3.190605 2.834892 18 C 3.780916 4.181521 3.766700 3.486486 2.945290 19 H 3.283761 2.647308 2.422551 3.513561 4.056626 20 H 2.641593 3.275125 3.626528 4.055674 3.515481 21 O 4.538628 4.540162 3.711428 3.350127 3.347276 22 O 4.522620 5.163503 4.836621 4.339711 3.473089 23 O 5.164266 4.526037 3.368948 3.466416 4.330580 6 7 8 9 10 6 C 0.000000 7 H 3.800696 0.000000 8 H 3.293850 2.490091 0.000000 9 H 2.154135 4.169253 2.290788 0.000000 10 H 1.102316 4.881807 4.168716 2.488763 0.000000 11 H 2.172371 4.309098 4.934488 4.312817 2.515219 12 H 3.393181 2.515132 4.313506 4.934150 4.308842 13 H 2.118131 4.214127 2.901322 1.800859 2.593192 14 H 3.257423 2.593315 1.800524 2.902028 4.213908 15 C 3.764414 2.956221 2.411722 3.319629 4.453162 16 C 2.921628 2.559517 2.885789 3.399712 3.666268 17 C 2.171759 3.665660 3.402739 2.889337 2.561150 18 C 2.827937 4.458052 3.328160 2.415454 2.950445 19 H 3.632526 2.501923 3.656405 4.421797 4.409767 20 H 2.423907 4.404251 4.423103 3.660863 2.505220 21 O 3.707940 4.109701 2.762212 2.756709 4.101814 22 O 3.368182 5.599277 4.177668 2.694252 3.103037 23 O 4.832736 3.109507 2.684249 4.164828 5.592851 11 12 13 14 15 11 H 0.000000 12 H 2.507497 0.000000 13 H 3.811620 4.494066 0.000000 14 H 4.493984 3.811834 2.260020 0.000000 15 C 5.088632 4.493657 4.567206 3.965245 0.000000 16 C 3.769884 3.266383 4.276678 3.885750 1.488793 17 C 3.264720 3.766618 3.888691 4.278415 2.330385 18 C 4.488643 5.087299 3.967597 4.572863 2.279963 19 H 3.896160 2.898836 5.078799 4.437195 2.248589 20 H 2.891634 3.885546 4.438944 5.077187 3.347359 21 O 5.409252 5.411903 4.389373 4.392592 1.409690 22 O 5.113587 6.107549 4.298688 5.341697 3.407252 23 O 6.109628 5.120821 5.331781 4.292029 1.220834 16 17 18 19 20 16 C 0.000000 17 C 1.410138 0.000000 18 C 2.330588 1.488524 0.000000 19 H 1.092732 2.234423 3.346148 0.000000 20 H 2.234851 1.092685 2.249164 2.694486 0.000000 21 O 2.360890 2.360631 1.409773 3.341650 3.342871 22 O 3.539724 2.503988 1.220828 4.533647 2.933015 23 O 2.504096 3.539517 3.407350 2.932754 4.535166 21 22 23 21 O 0.000000 22 O 2.234235 0.000000 23 O 2.234288 4.438350 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 2.306208 0.704041 -0.659363 2 6 0 2.308878 -0.692003 -0.665090 3 6 0 1.373326 -1.354018 0.128918 4 6 0 0.966362 -0.765881 1.435886 5 6 0 0.962908 0.755923 1.441623 6 6 0 1.368379 1.355743 0.139872 7 1 0 1.218498 -2.440146 0.021329 8 1 0 -0.044200 -1.153539 1.739115 9 1 0 -0.049440 1.137230 1.746838 10 1 0 1.207134 2.441612 0.039924 11 1 0 2.911706 1.263935 -1.386204 12 1 0 2.917026 -1.243536 -1.396070 13 1 0 1.687858 1.123644 2.220867 14 1 0 1.692953 -1.136355 2.212288 15 6 0 -1.423871 -1.140384 -0.238948 16 6 0 -0.290958 -0.704186 -1.100774 17 6 0 -0.292201 0.705951 -1.099797 18 6 0 -1.425837 1.139578 -0.238090 19 1 0 0.066029 -1.345124 -1.910603 20 1 0 0.068453 1.349357 -1.905972 21 8 0 -2.079886 -0.001211 0.270124 22 8 0 -1.887270 2.218175 0.099740 23 8 0 -1.882240 -2.220172 0.099270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202365 0.8808555 0.6753709 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 470.5640574553 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.005323 0.000574 0.005971 Ang= 0.92 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) = -0.504137682052E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-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 -0.000003084 -0.000538039 -0.000329204 2 6 0.000094800 0.000670229 -0.000161218 3 6 -0.000024575 0.000396325 0.000315256 4 6 0.000093917 0.000131862 -0.000041479 5 6 0.000034870 -0.000072481 0.000022791 6 6 0.000163860 -0.000567791 0.000188192 7 1 0.000081529 -0.000064736 0.000027297 8 1 -0.000051637 0.000094755 0.000055875 9 1 -0.000019714 -0.000048212 0.000060194 10 1 0.000027567 0.000007407 0.000015344 11 1 -0.000207483 -0.000152657 -0.000026294 12 1 -0.000179856 0.000168198 -0.000031156 13 1 -0.000007631 -0.000105098 0.000044690 14 1 -0.000046191 0.000094949 -0.000028859 15 6 0.000194944 0.000290042 -0.000195723 16 6 0.000274601 -0.000056346 0.000122063 17 6 0.000101237 -0.000018764 0.000383252 18 6 0.000264132 -0.000262714 -0.000317068 19 1 0.000002642 -0.000042543 0.000090989 20 1 0.000141237 0.000076708 0.000067118 21 8 -0.000360095 0.000023103 0.000119390 22 8 -0.000316057 0.000621541 -0.000156534 23 8 -0.000259015 -0.000645739 -0.000224914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670229 RMS 0.000229275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841738 RMS 0.000142836 Search for a saddle point. Step number 21 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 3 4 5 6 8 9 11 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07422 0.00196 0.00536 0.00806 0.01231 Eigenvalues --- 0.01628 0.01788 0.02155 0.02273 0.02566 Eigenvalues --- 0.03032 0.03126 0.03195 0.03740 0.03968 Eigenvalues --- 0.04058 0.04997 0.05127 0.05241 0.05350 Eigenvalues --- 0.06473 0.07049 0.07187 0.07517 0.08303 Eigenvalues --- 0.08728 0.09041 0.09443 0.09777 0.10602 Eigenvalues --- 0.11875 0.13053 0.13214 0.14862 0.15570 Eigenvalues --- 0.15754 0.20109 0.22823 0.25001 0.25102 Eigenvalues --- 0.28188 0.30411 0.30997 0.31122 0.31160 Eigenvalues --- 0.31272 0.31820 0.33453 0.33475 0.33717 Eigenvalues --- 0.33766 0.34298 0.34449 0.34638 0.35314 Eigenvalues --- 0.37915 0.39180 0.42996 0.47030 0.53974 Eigenvalues --- 0.64028 0.94977 1.02832 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57832 0.56472 -0.15239 -0.14151 0.13555 R2 R4 R1 D83 D64 1 -0.13051 -0.12974 0.12565 0.11926 -0.11321 RFO step: Lambda0=1.009676932D-07 Lambda=-1.38670259D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00277413 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 0.00084 0.00000 0.00163 0.00163 2.63980 R2 2.63413 0.00039 0.00000 0.00104 0.00104 2.63517 R3 2.07733 0.00021 0.00000 0.00053 0.00053 2.07786 R4 2.63477 0.00019 0.00000 0.00029 0.00029 2.63507 R5 2.07729 0.00020 0.00000 0.00052 0.00052 2.07781 R6 2.81543 0.00003 0.00000 -0.00043 -0.00043 2.81500 R7 2.08318 -0.00005 0.00000 -0.00029 -0.00029 2.08289 R8 4.09869 0.00014 0.00000 0.00197 0.00197 4.10066 R9 2.87582 0.00044 0.00000 0.00076 0.00076 2.87658 R10 2.12412 0.00000 0.00000 -0.00008 -0.00008 2.12405 R11 2.12792 0.00004 0.00000 0.00019 0.00019 2.12812 R12 2.81483 0.00020 0.00000 0.00023 0.00023 2.81506 R13 2.12407 0.00002 0.00000 0.00002 0.00002 2.12409 R14 2.12793 0.00007 0.00000 0.00023 0.00023 2.12816 R15 2.08308 0.00000 0.00000 -0.00015 -0.00015 2.08292 R16 4.10403 0.00007 0.00000 -0.00146 -0.00146 4.10257 R17 2.81341 -0.00043 0.00000 -0.00129 -0.00129 2.81212 R18 2.66393 -0.00027 0.00000 -0.00016 -0.00016 2.66377 R19 2.30704 -0.00073 0.00000 -0.00069 -0.00069 2.30635 R20 2.66478 0.00001 0.00000 0.00012 0.00011 2.66489 R21 2.06496 -0.00009 0.00000 -0.00031 -0.00031 2.06465 R22 2.81290 -0.00045 0.00000 -0.00102 -0.00102 2.81189 R23 2.06487 -0.00014 0.00000 -0.00032 -0.00032 2.06455 R24 2.66408 -0.00025 0.00000 -0.00022 -0.00022 2.66387 R25 2.30703 -0.00071 0.00000 -0.00066 -0.00066 2.30637 A1 2.06141 -0.00010 0.00000 0.00021 0.00021 2.06162 A2 2.10083 0.00009 0.00000 0.00072 0.00072 2.10154 A3 2.10781 0.00002 0.00000 -0.00021 -0.00021 2.10760 A4 2.06143 -0.00004 0.00000 0.00007 0.00007 2.06150 A5 2.10077 0.00008 0.00000 0.00082 0.00082 2.10159 A6 2.10794 -0.00004 0.00000 -0.00032 -0.00033 2.10761 A7 2.08912 0.00005 0.00000 -0.00009 -0.00009 2.08903 A8 2.10189 -0.00003 0.00000 0.00075 0.00075 2.10264 A9 1.62056 -0.00008 0.00000 -0.00216 -0.00216 1.61840 A10 2.02216 -0.00001 0.00000 -0.00007 -0.00007 2.02210 A11 1.74110 -0.00001 0.00000 0.00103 0.00103 1.74213 A12 1.70327 0.00007 0.00000 -0.00029 -0.00029 1.70299 A13 1.98088 0.00007 0.00000 0.00052 0.00052 1.98140 A14 1.92419 -0.00002 0.00000 0.00007 0.00007 1.92426 A15 1.87415 -0.00011 0.00000 -0.00132 -0.00132 1.87282 A16 1.91965 -0.00002 0.00000 0.00063 0.00063 1.92028 A17 1.90484 0.00009 0.00000 0.00042 0.00043 1.90527 A18 1.85526 -0.00002 0.00000 -0.00044 -0.00044 1.85482 A19 1.98097 0.00003 0.00000 0.00034 0.00034 1.98131 A20 1.92016 -0.00003 0.00000 0.00004 0.00004 1.92020 A21 1.90467 0.00008 0.00000 0.00059 0.00059 1.90526 A22 1.92396 0.00000 0.00000 0.00017 0.00017 1.92413 A23 1.87341 -0.00005 0.00000 -0.00036 -0.00036 1.87305 A24 1.85579 -0.00003 0.00000 -0.00087 -0.00087 1.85492 A25 2.08974 -0.00002 0.00000 -0.00062 -0.00062 2.08911 A26 2.10248 0.00000 0.00000 0.00034 0.00034 2.10281 A27 1.61808 -0.00007 0.00000 -0.00029 -0.00030 1.61778 A28 2.02206 0.00003 0.00000 0.00045 0.00045 2.02250 A29 1.74185 -0.00002 0.00000 -0.00004 -0.00004 1.74181 A30 1.70231 0.00007 0.00000 -0.00008 -0.00007 1.70223 A31 1.90329 0.00007 0.00000 -0.00003 -0.00004 1.90325 A32 2.35352 -0.00003 0.00000 0.00002 0.00002 2.35355 A33 2.02637 -0.00004 0.00000 0.00002 0.00002 2.02638 A34 1.73952 0.00000 0.00000 -0.00053 -0.00053 1.73900 A35 1.87538 0.00009 0.00000 -0.00014 -0.00014 1.87523 A36 1.56456 -0.00004 0.00000 -0.00001 0.00000 1.56455 A37 1.86703 -0.00005 0.00000 0.00015 0.00015 1.86718 A38 2.10105 -0.00002 0.00000 0.00026 0.00026 2.10131 A39 2.19857 0.00005 0.00000 -0.00008 -0.00008 2.19849 A40 1.87436 0.00010 0.00000 0.00083 0.00082 1.87518 A41 1.73627 0.00001 0.00000 0.00163 0.00163 1.73790 A42 1.56339 -0.00003 0.00000 0.00044 0.00044 1.56383 A43 1.86752 -0.00004 0.00000 -0.00012 -0.00012 1.86739 A44 2.19942 0.00003 0.00000 -0.00059 -0.00059 2.19883 A45 2.10243 -0.00003 0.00000 -0.00073 -0.00073 2.10170 A46 1.90317 0.00007 0.00000 0.00004 0.00003 1.90320 A47 2.35382 -0.00006 0.00000 -0.00013 -0.00013 2.35368 A48 2.02619 -0.00001 0.00000 0.00011 0.00011 2.02630 A49 1.88371 -0.00005 0.00000 -0.00010 -0.00011 1.88360 D1 0.00002 0.00000 0.00000 0.00043 0.00043 0.00045 D2 2.97018 0.00003 0.00000 0.00407 0.00407 2.97425 D3 -2.96945 -0.00005 0.00000 -0.00427 -0.00427 -2.97372 D4 0.00071 -0.00002 0.00000 -0.00063 -0.00063 0.00007 D5 0.59974 -0.00002 0.00000 -0.00071 -0.00071 0.59902 D6 -2.94816 0.00000 0.00000 -0.00017 -0.00016 -2.94832 D7 -1.19624 0.00004 0.00000 -0.00038 -0.00038 -1.19662 D8 -2.71470 0.00003 0.00000 0.00410 0.00410 -2.71060 D9 0.02059 0.00006 0.00000 0.00465 0.00465 0.02524 D10 1.77251 0.00010 0.00000 0.00444 0.00444 1.77695 D11 -0.60009 0.00000 0.00000 0.00034 0.00034 -0.59976 D12 2.95084 -0.00002 0.00000 -0.00130 -0.00130 2.94954 D13 1.19638 -0.00005 0.00000 0.00023 0.00023 1.19660 D14 2.71367 -0.00005 0.00000 -0.00344 -0.00343 2.71024 D15 -0.01858 -0.00007 0.00000 -0.00507 -0.00507 -0.02365 D16 -1.77304 -0.00010 0.00000 -0.00354 -0.00354 -1.77659 D17 0.57470 0.00003 0.00000 -0.00091 -0.00091 0.57379 D18 2.73703 0.00005 0.00000 0.00036 0.00036 2.73739 D19 -1.53207 -0.00004 0.00000 -0.00086 -0.00086 -1.53293 D20 -2.95817 0.00005 0.00000 0.00084 0.00084 -2.95733 D21 -0.79585 0.00006 0.00000 0.00211 0.00211 -0.79373 D22 1.21823 -0.00003 0.00000 0.00089 0.00089 1.21913 D23 -1.15293 0.00012 0.00000 0.00105 0.00105 -1.15188 D24 1.00940 0.00013 0.00000 0.00232 0.00232 1.01172 D25 3.02348 0.00004 0.00000 0.00110 0.00110 3.02458 D26 -2.97547 -0.00008 0.00000 -0.00395 -0.00394 -2.97942 D27 -1.03216 -0.00011 0.00000 -0.00403 -0.00403 -1.03620 D28 1.19942 -0.00005 0.00000 -0.00416 -0.00416 1.19526 D29 -0.86730 -0.00005 0.00000 -0.00437 -0.00437 -0.87167 D30 1.07601 -0.00008 0.00000 -0.00446 -0.00446 1.07155 D31 -2.97560 -0.00002 0.00000 -0.00459 -0.00459 -2.98018 D32 1.19214 -0.00005 0.00000 -0.00427 -0.00427 1.18787 D33 3.13545 -0.00008 0.00000 -0.00436 -0.00436 3.13109 D34 -0.91616 -0.00002 0.00000 -0.00448 -0.00448 -0.92064 D35 -0.00100 0.00001 0.00000 0.00090 0.00090 -0.00010 D36 2.16396 0.00002 0.00000 0.00141 0.00141 2.16537 D37 -2.08940 0.00000 0.00000 0.00073 0.00073 -2.08867 D38 -2.16580 0.00000 0.00000 -0.00006 -0.00006 -2.16587 D39 -0.00084 0.00001 0.00000 0.00044 0.00044 -0.00040 D40 2.02899 -0.00001 0.00000 -0.00024 -0.00024 2.02875 D41 2.08838 -0.00002 0.00000 -0.00014 -0.00014 2.08825 D42 -2.02984 -0.00001 0.00000 0.00037 0.00037 -2.02947 D43 -0.00001 -0.00003 0.00000 -0.00031 -0.00031 -0.00033 D44 -0.57332 -0.00002 0.00000 -0.00006 -0.00006 -0.57339 D45 2.95650 -0.00004 0.00000 -0.00058 -0.00058 2.95592 D46 1.15199 -0.00012 0.00000 -0.00060 -0.00060 1.15139 D47 -2.73622 -0.00001 0.00000 -0.00050 -0.00050 -2.73672 D48 0.79360 -0.00003 0.00000 -0.00101 -0.00101 0.79259 D49 -1.01091 -0.00010 0.00000 -0.00104 -0.00104 -1.01195 D50 1.53279 0.00006 0.00000 0.00064 0.00064 1.53343 D51 -1.22057 0.00004 0.00000 0.00012 0.00012 -1.22045 D52 -3.02508 -0.00004 0.00000 0.00010 0.00010 -3.02498 D53 1.03986 0.00005 0.00000 -0.00352 -0.00352 1.03634 D54 2.98209 0.00004 0.00000 -0.00275 -0.00275 2.97934 D55 -1.19193 0.00000 0.00000 -0.00326 -0.00326 -1.19519 D56 -1.06850 0.00009 0.00000 -0.00281 -0.00281 -1.07131 D57 0.87373 0.00008 0.00000 -0.00204 -0.00204 0.87169 D58 2.98290 0.00004 0.00000 -0.00255 -0.00255 2.98036 D59 -3.12775 0.00005 0.00000 -0.00325 -0.00325 -3.13100 D60 -1.18552 0.00004 0.00000 -0.00247 -0.00248 -1.18800 D61 0.92365 0.00000 0.00000 -0.00298 -0.00298 0.92067 D62 1.94389 0.00000 0.00000 -0.00496 -0.00497 1.93893 D63 -0.00597 -0.00008 0.00000 -0.00465 -0.00465 -0.01062 D64 -2.67583 -0.00006 0.00000 -0.00523 -0.00523 -2.68106 D65 -1.20134 0.00006 0.00000 -0.00336 -0.00336 -1.20470 D66 3.13198 -0.00002 0.00000 -0.00304 -0.00304 3.12894 D67 0.46212 0.00000 0.00000 -0.00363 -0.00363 0.45850 D68 0.01012 0.00013 0.00000 0.00603 0.00603 0.01614 D69 -3.12860 0.00009 0.00000 0.00476 0.00476 -3.12385 D70 -0.00426 0.00002 0.00000 0.00415 0.00415 -0.00010 D71 -1.85497 -0.00002 0.00000 0.00203 0.00203 -1.85294 D72 1.78644 0.00007 0.00000 0.00512 0.00512 1.79156 D73 1.85033 0.00003 0.00000 0.00356 0.00357 1.85389 D74 -0.00038 -0.00001 0.00000 0.00144 0.00144 0.00106 D75 -2.64217 0.00008 0.00000 0.00454 0.00454 -2.63763 D76 -1.79692 -0.00002 0.00000 0.00431 0.00432 -1.79261 D77 2.63555 -0.00005 0.00000 0.00219 0.00219 2.63774 D78 -0.00623 0.00003 0.00000 0.00529 0.00529 -0.00094 D79 -1.94100 -0.00001 0.00000 0.00070 0.00070 -1.94030 D80 1.20587 -0.00010 0.00000 -0.00271 -0.00270 1.20317 D81 0.00662 0.00009 0.00000 0.00221 0.00221 0.00883 D82 -3.12969 0.00000 0.00000 -0.00120 -0.00120 -3.13089 D83 2.68177 0.00003 0.00000 -0.00064 -0.00064 2.68113 D84 -0.45454 -0.00006 0.00000 -0.00405 -0.00405 -0.45859 D85 -0.01036 -0.00013 0.00000 -0.00512 -0.00512 -0.01548 D86 3.12707 -0.00007 0.00000 -0.00243 -0.00243 3.12463 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.018255 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-6.888099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311019 -0.692143 -0.664924 2 6 0 -2.307175 0.704772 -0.664424 3 6 0 -1.369943 1.359025 0.134293 4 6 0 -0.967926 0.763023 1.438967 5 6 0 -0.972244 -0.759193 1.438670 6 6 0 -1.377787 -1.352288 0.133725 7 1 0 -1.208492 2.444502 0.031547 8 1 0 0.043621 1.144966 1.745986 9 1 0 0.037290 -1.146916 1.745155 10 1 0 -1.221413 -2.438387 0.029525 11 1 0 -2.920795 -1.246777 -1.392644 12 1 0 -2.913910 1.263309 -1.391663 13 1 0 -1.700620 -1.126955 2.214866 14 1 0 -1.694442 1.134613 2.215055 15 6 0 1.425814 1.135970 -0.237782 16 6 0 0.291361 0.704770 -1.098920 17 6 0 0.287632 -0.705424 -1.099613 18 6 0 1.418703 -1.143730 -0.237831 19 1 0 -0.064483 1.347754 -1.907407 20 1 0 -0.072265 -1.345987 -1.908155 21 8 0 2.074455 -0.005892 0.274468 22 8 0 1.875302 -2.224054 0.099796 23 8 0 1.889566 2.213455 0.099124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396921 0.000000 3 C 2.394089 1.394417 0.000000 4 C 2.889250 2.494241 1.489634 0.000000 5 C 2.494379 2.889332 2.519208 1.522222 0.000000 6 C 1.394473 2.394223 2.711325 2.519163 1.489667 7 H 3.396937 2.172128 1.102217 2.205918 3.507059 8 H 3.838202 3.395599 2.154424 1.123997 2.179965 9 H 3.395564 3.838142 3.294680 2.179926 1.124020 10 H 2.172296 3.397042 3.801759 3.507108 2.206234 11 H 1.099555 2.171492 3.395126 3.983844 3.471444 12 H 2.171502 1.099530 2.172910 3.471255 3.983889 13 H 2.975709 3.466042 3.258562 2.170456 1.126171 14 H 3.465759 2.975165 2.117836 1.126151 2.170448 15 C 4.181910 3.781952 2.829214 2.946281 3.486089 16 C 2.985314 2.634611 2.169976 2.833738 3.190494 17 C 2.634790 2.985141 2.920963 3.190164 2.834265 18 C 3.781159 4.181042 3.765476 3.484732 2.945361 19 H 3.279004 2.643501 2.423405 3.515159 4.057029 20 H 2.642944 3.278308 3.629415 4.056274 3.515043 21 O 4.537156 4.537097 3.707631 3.347143 3.347417 22 O 4.522923 5.162864 4.834383 4.335891 3.470867 23 O 5.164416 4.524574 3.369820 3.473355 4.338315 6 7 8 9 10 6 C 0.000000 7 H 3.801936 0.000000 8 H 3.294855 2.489153 0.000000 9 H 2.154374 4.169736 2.291891 0.000000 10 H 1.102235 4.882906 4.169769 2.489100 0.000000 11 H 2.172972 4.311129 4.935504 4.313469 2.516028 12 H 3.395266 2.515789 4.313449 4.935422 4.311250 13 H 2.118052 4.214781 2.902387 1.800377 2.593301 14 H 3.258355 2.592231 1.800277 2.902598 4.215047 15 C 3.766912 2.953703 2.417825 3.327402 4.455928 16 C 2.921808 2.560113 2.889402 3.403242 3.666240 17 C 2.170986 3.666052 3.403075 2.889687 2.560338 18 C 2.828764 4.455348 3.326336 2.416722 2.952597 19 H 3.630595 2.504227 3.660614 4.424358 4.407387 20 H 2.423573 4.406956 4.423915 3.660369 2.503694 21 O 3.708176 4.103801 2.759370 2.759510 4.103630 22 O 3.368043 5.595520 4.173163 2.691787 3.104919 23 O 4.836458 3.107396 2.694687 4.175216 5.596666 11 12 13 14 15 11 H 0.000000 12 H 2.510096 0.000000 13 H 3.810159 4.493606 0.000000 14 H 4.493378 3.809472 2.261576 0.000000 15 C 5.089616 4.492312 4.572844 3.968931 0.000000 16 C 3.769981 3.266715 4.278363 3.887237 1.488111 17 C 3.266945 3.769758 3.888008 4.278010 2.330009 18 C 4.491709 5.088880 3.968145 4.571561 2.279711 19 H 3.892954 2.896957 5.078806 4.438118 2.247996 20 H 2.896501 3.892318 4.438335 5.077962 3.345817 21 O 5.410321 5.410236 4.390116 4.389899 1.409604 22 O 5.117127 6.109231 4.297018 5.338354 3.406722 23 O 6.110495 5.118458 5.340799 4.299556 1.220470 16 17 18 19 20 16 C 0.000000 17 C 1.410199 0.000000 18 C 2.330092 1.487986 0.000000 19 H 1.092568 2.234291 3.345866 0.000000 20 H 2.234433 1.092514 2.248082 2.693753 0.000000 21 O 2.360225 2.360123 1.409659 3.341855 3.341871 22 O 3.538898 2.503101 1.220481 4.533149 2.931874 23 O 2.503138 3.538788 3.406750 2.931538 4.532944 21 22 23 21 O 0.000000 22 O 2.233923 0.000000 23 O 2.233927 4.437532 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 2.306708 0.696508 -0.664474 2 6 0 2.305698 -0.700413 -0.663606 3 6 0 1.369493 -1.356354 0.134931 4 6 0 0.965774 -0.760824 1.439295 5 6 0 0.967005 0.761397 1.438597 6 6 0 1.371838 1.354969 0.133648 7 1 0 1.210282 -2.442183 0.032412 8 1 0 -0.045112 -1.144737 1.746034 9 1 0 -0.043429 1.147153 1.744598 10 1 0 1.213301 2.440721 0.029101 11 1 0 2.915633 1.252185 -1.392110 12 1 0 2.913839 -1.257910 -1.390467 13 1 0 1.694340 1.130841 2.214971 14 1 0 1.692749 -1.130734 2.215756 15 6 0 -1.426571 -1.139068 -0.238258 16 6 0 -0.292669 -0.705796 -1.099082 17 6 0 -0.291800 0.704402 -1.100147 18 6 0 -1.424083 1.140642 -0.238908 19 1 0 0.064784 -1.348270 -1.907264 20 1 0 0.067102 1.345481 -1.908723 21 8 0 -2.077719 0.001611 0.273445 22 8 0 -1.883000 2.220126 0.098261 23 8 0 -1.888263 -2.217403 0.098759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199865 0.8808503 0.6754014 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 470.5540593397 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001247 -0.000258 0.000946 Ang= 0.18 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) = -0.504193337016E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-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 -0.000019259 0.000091751 0.000103081 2 6 -0.000040006 -0.000183366 0.000025799 3 6 -0.000037053 -0.000035883 -0.000098258 4 6 0.000027240 -0.000109896 0.000084192 5 6 0.000024312 0.000086055 0.000035154 6 6 -0.000048326 0.000150111 -0.000190613 7 1 0.000021046 0.000025119 -0.000009259 8 1 0.000030237 -0.000007507 -0.000024181 9 1 0.000008116 0.000000738 -0.000002580 10 1 -0.000019115 -0.000001740 0.000033080 11 1 0.000049068 0.000056416 0.000004939 12 1 0.000033398 -0.000053348 -0.000004701 13 1 -0.000005597 0.000019083 -0.000006119 14 1 -0.000017952 -0.000024091 0.000020557 15 6 -0.000094153 -0.000093683 0.000107596 16 6 0.000010287 -0.000100584 -0.000130641 17 6 -0.000104572 0.000081008 -0.000021230 18 6 -0.000006783 0.000106668 0.000058148 19 1 -0.000026448 0.000016202 -0.000009714 20 1 -0.000011399 -0.000016172 -0.000032402 21 8 0.000066884 -0.000007784 0.000029706 22 8 0.000081690 -0.000120621 0.000008338 23 8 0.000078385 0.000121525 0.000019109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190613 RMS 0.000067385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209109 RMS 0.000036203 Search for a saddle point. Step number 22 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 3 4 6 8 9 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07446 0.00121 0.00427 0.00813 0.01231 Eigenvalues --- 0.01626 0.01862 0.02149 0.02230 0.02569 Eigenvalues --- 0.03004 0.03109 0.03208 0.03729 0.03990 Eigenvalues --- 0.04048 0.04978 0.05127 0.05226 0.05371 Eigenvalues --- 0.06453 0.07046 0.07176 0.07519 0.08306 Eigenvalues --- 0.08735 0.09081 0.09474 0.09777 0.10602 Eigenvalues --- 0.11879 0.13052 0.13264 0.14877 0.15579 Eigenvalues --- 0.15765 0.20107 0.22830 0.25001 0.25110 Eigenvalues --- 0.28199 0.30426 0.30999 0.31125 0.31162 Eigenvalues --- 0.31276 0.31820 0.33454 0.33475 0.33734 Eigenvalues --- 0.33767 0.34298 0.34450 0.34633 0.35362 Eigenvalues --- 0.38428 0.39197 0.42995 0.47148 0.54563 Eigenvalues --- 0.64172 0.94977 1.03252 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57884 0.56573 -0.15317 -0.14219 0.13476 R2 R4 R1 D83 D64 1 -0.13048 -0.12912 0.12499 0.11990 -0.11249 RFO step: Lambda0=2.261802960D-09 Lambda=-9.34358482D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043075 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63980 -0.00021 0.00000 -0.00049 -0.00049 2.63931 R2 2.63517 -0.00011 0.00000 -0.00018 -0.00018 2.63499 R3 2.07786 -0.00006 0.00000 -0.00015 -0.00015 2.07770 R4 2.63507 0.00000 0.00000 0.00001 0.00001 2.63508 R5 2.07781 -0.00004 0.00000 -0.00009 -0.00009 2.07772 R6 2.81500 0.00007 0.00000 0.00028 0.00028 2.81528 R7 2.08289 0.00003 0.00000 0.00008 0.00008 2.08297 R8 4.10066 -0.00003 0.00000 0.00037 0.00037 4.10103 R9 2.87658 -0.00015 0.00000 -0.00028 -0.00028 2.87630 R10 2.12405 0.00002 0.00000 0.00007 0.00007 2.12412 R11 2.12812 0.00002 0.00000 0.00007 0.00007 2.12818 R12 2.81506 0.00003 0.00000 0.00010 0.00010 2.81516 R13 2.12409 0.00001 0.00000 0.00002 0.00002 2.12411 R14 2.12816 -0.00001 0.00000 -0.00001 -0.00001 2.12814 R15 2.08292 0.00000 0.00000 0.00000 0.00000 2.08292 R16 4.10257 -0.00001 0.00000 -0.00063 -0.00063 4.10194 R17 2.81212 0.00010 0.00000 0.00024 0.00024 2.81236 R18 2.66377 0.00003 0.00000 0.00007 0.00007 2.66384 R19 2.30635 0.00014 0.00000 0.00014 0.00014 2.30649 R20 2.66489 -0.00010 0.00000 -0.00015 -0.00015 2.66474 R21 2.06465 0.00003 0.00000 0.00005 0.00005 2.06471 R22 2.81189 0.00013 0.00000 0.00040 0.00040 2.81228 R23 2.06455 0.00004 0.00000 0.00011 0.00011 2.06467 R24 2.66387 0.00003 0.00000 0.00001 0.00001 2.66388 R25 2.30637 0.00014 0.00000 0.00013 0.00013 2.30651 A1 2.06162 0.00002 0.00000 -0.00005 -0.00005 2.06157 A2 2.10154 -0.00004 0.00000 -0.00017 -0.00017 2.10138 A3 2.10760 0.00002 0.00000 0.00008 0.00008 2.10768 A4 2.06150 0.00001 0.00000 0.00000 0.00000 2.06150 A5 2.10159 -0.00004 0.00000 -0.00020 -0.00020 2.10139 A6 2.10761 0.00003 0.00000 0.00011 0.00011 2.10772 A7 2.08903 -0.00001 0.00000 0.00008 0.00008 2.08911 A8 2.10264 0.00002 0.00000 0.00012 0.00012 2.10276 A9 1.61840 0.00002 0.00000 0.00013 0.00013 1.61853 A10 2.02210 0.00000 0.00000 -0.00003 -0.00003 2.02206 A11 1.74213 -0.00001 0.00000 -0.00025 -0.00025 1.74188 A12 1.70299 -0.00002 0.00000 -0.00031 -0.00031 1.70268 A13 1.98140 -0.00003 0.00000 -0.00011 -0.00011 1.98129 A14 1.92426 0.00000 0.00000 -0.00010 -0.00010 1.92417 A15 1.87282 0.00003 0.00000 0.00021 0.00021 1.87303 A16 1.92028 0.00001 0.00000 0.00002 0.00002 1.92030 A17 1.90527 -0.00002 0.00000 -0.00015 -0.00015 1.90512 A18 1.85482 0.00001 0.00000 0.00015 0.00015 1.85497 A19 1.98131 0.00000 0.00000 -0.00010 -0.00010 1.98121 A20 1.92020 0.00001 0.00000 0.00009 0.00009 1.92029 A21 1.90526 -0.00002 0.00000 -0.00008 -0.00008 1.90518 A22 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A23 1.87305 0.00001 0.00000 0.00000 0.00000 1.87306 A24 1.85492 0.00001 0.00000 0.00010 0.00010 1.85502 A25 2.08911 0.00002 0.00000 -0.00001 -0.00001 2.08910 A26 2.10281 0.00000 0.00000 -0.00003 -0.00003 2.10278 A27 1.61778 0.00003 0.00000 0.00058 0.00058 1.61836 A28 2.02250 -0.00003 0.00000 -0.00023 -0.00023 2.02227 A29 1.74181 -0.00002 0.00000 -0.00001 -0.00001 1.74181 A30 1.70223 0.00000 0.00000 0.00011 0.00011 1.70235 A31 1.90325 0.00001 0.00000 0.00010 0.00010 1.90336 A32 2.35355 0.00000 0.00000 0.00001 0.00001 2.35355 A33 2.02638 -0.00001 0.00000 -0.00011 -0.00011 2.02627 A34 1.73900 -0.00003 0.00000 -0.00060 -0.00060 1.73840 A35 1.87523 -0.00001 0.00000 -0.00014 -0.00014 1.87509 A36 1.56455 0.00001 0.00000 -0.00021 -0.00021 1.56435 A37 1.86718 0.00001 0.00000 0.00003 0.00003 1.86721 A38 2.10131 0.00001 0.00000 0.00033 0.00033 2.10164 A39 2.19849 -0.00001 0.00000 0.00012 0.00012 2.19861 A40 1.87518 -0.00001 0.00000 0.00003 0.00003 1.87521 A41 1.73790 0.00001 0.00000 0.00017 0.00017 1.73808 A42 1.56383 0.00002 0.00000 0.00019 0.00019 1.56402 A43 1.86739 0.00000 0.00000 -0.00012 -0.00012 1.86728 A44 2.19883 -0.00002 0.00000 -0.00010 -0.00010 2.19872 A45 2.10170 0.00001 0.00000 0.00003 0.00003 2.10173 A46 1.90320 0.00001 0.00000 0.00014 0.00014 1.90334 A47 2.35368 0.00000 0.00000 -0.00006 -0.00006 2.35363 A48 2.02630 -0.00001 0.00000 -0.00008 -0.00008 2.02621 A49 1.88360 -0.00003 0.00000 -0.00017 -0.00017 1.88344 D1 0.00045 0.00000 0.00000 -0.00019 -0.00019 0.00026 D2 2.97425 -0.00001 0.00000 -0.00079 -0.00079 2.97346 D3 -2.97372 0.00001 0.00000 0.00070 0.00069 -2.97303 D4 0.00007 0.00000 0.00000 0.00010 0.00010 0.00017 D5 0.59902 0.00001 0.00000 0.00053 0.00053 0.59955 D6 -2.94832 -0.00001 0.00000 -0.00028 -0.00028 -2.94860 D7 -1.19662 0.00001 0.00000 0.00019 0.00019 -1.19642 D8 -2.71060 -0.00001 0.00000 -0.00039 -0.00039 -2.71098 D9 0.02524 -0.00003 0.00000 -0.00120 -0.00120 0.02405 D10 1.77695 -0.00001 0.00000 -0.00072 -0.00072 1.77623 D11 -0.59976 0.00000 0.00000 0.00012 0.00012 -0.59963 D12 2.94954 -0.00001 0.00000 -0.00034 -0.00034 2.94920 D13 1.19660 0.00000 0.00000 -0.00008 -0.00008 1.19653 D14 2.71024 0.00002 0.00000 0.00075 0.00075 2.71099 D15 -0.02365 0.00001 0.00000 0.00029 0.00029 -0.02336 D16 -1.77659 0.00001 0.00000 0.00055 0.00055 -1.77603 D17 0.57379 -0.00001 0.00000 -0.00038 -0.00038 0.57341 D18 2.73739 -0.00002 0.00000 -0.00051 -0.00051 2.73688 D19 -1.53293 0.00001 0.00000 -0.00027 -0.00027 -1.53320 D20 -2.95733 0.00000 0.00000 0.00010 0.00010 -2.95724 D21 -0.79373 0.00000 0.00000 -0.00003 -0.00003 -0.79377 D22 1.21913 0.00002 0.00000 0.00020 0.00020 1.21933 D23 -1.15188 -0.00002 0.00000 -0.00040 -0.00040 -1.15228 D24 1.01172 -0.00003 0.00000 -0.00053 -0.00053 1.01119 D25 3.02458 0.00000 0.00000 -0.00029 -0.00029 3.02429 D26 -2.97942 0.00003 0.00000 -0.00001 -0.00001 -2.97943 D27 -1.03620 0.00003 0.00000 -0.00026 -0.00026 -1.03646 D28 1.19526 0.00002 0.00000 -0.00025 -0.00025 1.19500 D29 -0.87167 0.00002 0.00000 0.00006 0.00006 -0.87161 D30 1.07155 0.00002 0.00000 -0.00019 -0.00019 1.07136 D31 -2.98018 0.00001 0.00000 -0.00018 -0.00018 -2.98036 D32 1.18787 0.00001 0.00000 -0.00012 -0.00012 1.18775 D33 3.13109 0.00001 0.00000 -0.00037 -0.00037 3.13072 D34 -0.92064 0.00000 0.00000 -0.00036 -0.00036 -0.92100 D35 -0.00010 0.00000 0.00000 0.00060 0.00060 0.00050 D36 2.16537 0.00000 0.00000 0.00060 0.00060 2.16597 D37 -2.08867 0.00000 0.00000 0.00072 0.00072 -2.08795 D38 -2.16587 0.00001 0.00000 0.00079 0.00079 -2.16507 D39 -0.00040 0.00001 0.00000 0.00079 0.00079 0.00040 D40 2.02875 0.00001 0.00000 0.00091 0.00091 2.02966 D41 2.08825 0.00000 0.00000 0.00069 0.00069 2.08893 D42 -2.02947 0.00000 0.00000 0.00069 0.00069 -2.02878 D43 -0.00033 0.00000 0.00000 0.00081 0.00081 0.00048 D44 -0.57339 -0.00001 0.00000 -0.00072 -0.00072 -0.57411 D45 2.95592 0.00001 0.00000 0.00001 0.00001 2.95593 D46 1.15139 0.00003 0.00000 -0.00005 -0.00005 1.15134 D47 -2.73672 -0.00001 0.00000 -0.00077 -0.00077 -2.73749 D48 0.79259 0.00001 0.00000 -0.00003 -0.00003 0.79255 D49 -1.01195 0.00002 0.00000 -0.00009 -0.00009 -1.01204 D50 1.53343 -0.00002 0.00000 -0.00089 -0.00089 1.53254 D51 -1.22045 0.00000 0.00000 -0.00015 -0.00015 -1.22060 D52 -3.02498 0.00001 0.00000 -0.00021 -0.00021 -3.02519 D53 1.03634 -0.00001 0.00000 -0.00046 -0.00046 1.03588 D54 2.97934 -0.00002 0.00000 -0.00051 -0.00051 2.97882 D55 -1.19519 0.00000 0.00000 -0.00043 -0.00043 -1.19562 D56 -1.07131 -0.00004 0.00000 -0.00058 -0.00058 -1.07189 D57 0.87169 -0.00004 0.00000 -0.00063 -0.00063 0.87106 D58 2.98036 -0.00002 0.00000 -0.00055 -0.00055 2.97980 D59 -3.13100 0.00000 0.00000 -0.00037 -0.00037 -3.13137 D60 -1.18800 -0.00001 0.00000 -0.00042 -0.00042 -1.18842 D61 0.92067 0.00001 0.00000 -0.00034 -0.00034 0.92032 D62 1.93893 0.00002 0.00000 -0.00027 -0.00027 1.93865 D63 -0.01062 0.00003 0.00000 0.00011 0.00011 -0.01051 D64 -2.68106 0.00001 0.00000 -0.00080 -0.00080 -2.68187 D65 -1.20470 -0.00002 0.00000 -0.00137 -0.00137 -1.20606 D66 3.12894 0.00000 0.00000 -0.00098 -0.00098 3.12796 D67 0.45850 -0.00002 0.00000 -0.00190 -0.00190 0.45660 D68 0.01614 -0.00002 0.00000 0.00028 0.00028 0.01642 D69 -3.12385 0.00001 0.00000 0.00114 0.00114 -3.12270 D70 -0.00010 0.00001 0.00000 0.00045 0.00045 0.00034 D71 -1.85294 0.00000 0.00000 0.00029 0.00029 -1.85265 D72 1.79156 0.00001 0.00000 0.00067 0.00067 1.79224 D73 1.85389 -0.00002 0.00000 -0.00028 -0.00028 1.85362 D74 0.00106 -0.00003 0.00000 -0.00044 -0.00044 0.00062 D75 -2.63763 -0.00002 0.00000 -0.00005 -0.00005 -2.63768 D76 -1.79261 0.00001 0.00000 0.00078 0.00078 -1.79183 D77 2.63774 0.00001 0.00000 0.00062 0.00062 2.63836 D78 -0.00094 0.00001 0.00000 0.00101 0.00101 0.00006 D79 -1.94030 0.00003 0.00000 0.00056 0.00056 -1.93974 D80 1.20317 0.00004 0.00000 0.00129 0.00129 1.20445 D81 0.00883 0.00002 0.00000 0.00062 0.00062 0.00945 D82 -3.13089 0.00002 0.00000 0.00135 0.00135 -3.12954 D83 2.68113 0.00000 0.00000 0.00022 0.00022 2.68134 D84 -0.45859 0.00001 0.00000 0.00095 0.00095 -0.45765 D85 -0.01548 0.00000 0.00000 -0.00055 -0.00055 -0.01603 D86 3.12463 0.00000 0.00000 -0.00112 -0.00112 3.12351 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001904 0.001800 NO RMS Displacement 0.000431 0.001200 YES Predicted change in Energy=-4.660608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311389 -0.691909 -0.664791 2 6 0 -2.307475 0.704749 -0.664241 3 6 0 -1.370022 1.358927 0.134292 4 6 0 -0.967507 0.762811 1.438928 5 6 0 -0.972295 -0.759256 1.438542 6 6 0 -1.377896 -1.352028 0.133408 7 1 0 -1.208212 2.444382 0.031419 8 1 0 0.044389 1.144456 1.745302 9 1 0 0.037056 -1.147405 1.745123 10 1 0 -1.221798 -2.438173 0.029293 11 1 0 -2.920867 -1.246287 -1.392832 12 1 0 -2.913957 1.263127 -1.391738 13 1 0 -1.700989 -1.126750 2.214556 14 1 0 -1.693530 1.134434 2.215514 15 6 0 1.425367 1.136115 -0.237459 16 6 0 0.291312 0.704569 -1.099168 17 6 0 0.287595 -0.705546 -1.099450 18 6 0 1.418766 -1.143485 -0.237248 19 1 0 -0.064919 1.347435 -1.907618 20 1 0 -0.071929 -1.346293 -1.908094 21 8 0 2.073964 -0.005510 0.275476 22 8 0 1.876123 -2.223723 0.099883 23 8 0 1.889444 2.213773 0.098719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396664 0.000000 3 C 2.393874 1.394425 0.000000 4 C 2.889267 2.494435 1.489781 0.000000 5 C 2.494338 2.889241 2.519118 1.522075 0.000000 6 C 1.394377 2.393886 2.710966 2.518997 1.489720 7 H 3.396767 2.172244 1.102261 2.206060 3.506986 8 H 3.838030 3.395659 2.154509 1.124034 2.179878 9 H 3.395638 3.838272 3.294897 2.179869 1.124028 10 H 2.172188 3.396710 3.801442 3.506855 2.206126 11 H 1.099473 2.171091 3.394755 3.983837 3.471428 12 H 2.171107 1.099481 2.172942 3.471549 3.983788 13 H 2.975285 3.465500 3.258163 2.170262 1.126164 14 H 3.466040 2.975659 2.118145 1.126187 2.170236 15 C 4.181822 3.781842 2.828789 2.945416 3.485713 16 C 2.985446 2.634929 2.170170 2.833717 3.190527 17 C 2.635116 2.985419 2.920935 3.189784 2.834010 18 C 3.781636 4.181287 3.765295 3.483939 2.945008 19 H 3.278745 2.643499 2.423391 3.515085 4.056879 20 H 2.643709 3.278964 3.629683 4.056222 3.515003 21 O 4.537243 4.537019 3.707110 3.345817 3.346722 22 O 4.523985 5.163557 4.834668 4.335742 3.471334 23 O 5.164585 4.524753 3.369888 3.473272 4.338614 6 7 8 9 10 6 C 0.000000 7 H 3.801568 0.000000 8 H 3.294469 2.489219 0.000000 9 H 2.154433 4.169941 2.291872 0.000000 10 H 1.102233 4.882574 4.169309 2.488948 0.000000 11 H 2.172867 4.310767 4.935208 4.313449 2.515923 12 H 3.394788 2.516009 4.313573 4.935487 4.310725 13 H 2.118093 4.214487 2.902572 1.800443 2.593227 14 H 3.258417 2.592637 1.800434 2.902237 4.214927 15 C 3.766521 2.952896 2.416300 3.327537 4.455802 16 C 2.921487 2.560029 2.888854 3.403593 3.666027 17 C 2.170654 3.665836 3.402097 2.889568 2.560141 18 C 2.828815 4.454883 3.324768 2.416388 2.952937 19 H 3.629985 2.504052 3.660187 4.424606 4.406906 20 H 2.423492 4.407047 4.423195 3.660249 2.503571 21 O 3.707915 4.102952 2.757169 2.759127 4.103718 22 O 3.368919 5.595446 4.172203 2.692108 3.106137 23 O 4.836491 3.106958 2.694234 4.176063 5.596895 11 12 13 14 15 11 H 0.000000 12 H 2.509423 0.000000 13 H 3.809940 4.493124 0.000000 14 H 4.493812 3.810285 2.261196 0.000000 15 C 5.089251 4.492018 4.572422 3.967946 0.000000 16 C 3.769638 3.266701 4.278290 3.887351 1.488239 17 C 3.266911 3.769754 3.887739 4.277776 2.330079 18 C 4.492033 5.088921 3.967933 4.570704 2.279609 19 H 3.892150 2.896594 5.078448 4.438238 2.248342 20 H 2.896885 3.892662 4.438274 5.078162 3.345933 21 O 5.410279 5.410028 4.389474 4.388306 1.409641 22 O 5.118075 6.109658 4.297781 5.338120 3.406683 23 O 6.110305 5.118384 5.341074 4.299243 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.410120 0.000000 18 C 2.330099 1.488197 0.000000 19 H 1.092597 2.234308 3.346063 0.000000 20 H 2.234354 1.092575 2.248340 2.693737 0.000000 21 O 2.360447 2.360420 1.409665 3.342332 3.342235 22 O 3.538960 2.503333 1.220552 4.533307 2.932023 23 O 2.503329 3.538919 3.406697 2.931802 4.533029 21 22 23 21 O 0.000000 22 O 2.233929 0.000000 23 O 2.233944 4.437515 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 2.307164 0.696260 -0.664115 2 6 0 2.306067 -0.700403 -0.663033 3 6 0 1.369500 -1.356168 0.135235 4 6 0 0.965067 -0.760370 1.439424 5 6 0 0.966783 0.761704 1.438459 6 6 0 1.371902 1.354796 0.133321 7 1 0 1.209937 -2.441987 0.032688 8 1 0 -0.046225 -1.143939 1.745388 9 1 0 -0.043517 1.147931 1.744339 10 1 0 1.213669 2.440584 0.028707 11 1 0 2.915921 1.251589 -1.392033 12 1 0 2.914075 -1.257832 -1.389985 13 1 0 1.694308 1.130963 2.214732 14 1 0 1.691412 -1.130230 2.216549 15 6 0 -1.426129 -1.139141 -0.238131 16 6 0 -0.292475 -0.705634 -1.099384 17 6 0 -0.291604 0.704485 -1.100202 18 6 0 -1.424129 1.140468 -0.238786 19 1 0 0.065496 -1.348087 -1.907393 20 1 0 0.067070 1.345648 -1.908893 21 8 0 -2.077311 0.001368 0.274012 22 8 0 -1.883851 2.219908 0.097681 23 8 0 -1.888215 -2.217605 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200902 0.8808146 0.6753995 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 470.5574155072 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_EXORTS_WORKDAMMIT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000068 -0.000032 Ang= 0.01 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) = -0.504197765210E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000012839 -0.000091252 0.000012514 2 6 0.000013623 0.000101623 0.000033052 3 6 0.000001069 -0.000000858 -0.000001844 4 6 -0.000010392 0.000020350 0.000011176 5 6 0.000017380 0.000002703 0.000007820 6 6 0.000026546 0.000005075 -0.000043667 7 1 -0.000000260 -0.000007449 0.000000411 8 1 -0.000007074 -0.000002439 -0.000008483 9 1 -0.000002797 0.000000485 0.000000373 10 1 -0.000008251 -0.000011362 0.000018228 11 1 -0.000008453 -0.000000980 -0.000014768 12 1 -0.000001419 -0.000000634 -0.000007332 13 1 -0.000002976 -0.000000041 -0.000001429 14 1 0.000004727 -0.000003690 -0.000012130 15 6 -0.000002350 0.000019189 0.000005047 16 6 0.000030819 -0.000009682 0.000000886 17 6 0.000005345 -0.000003861 0.000036047 18 6 0.000010979 -0.000018023 0.000015990 19 1 0.000016498 0.000005185 0.000010067 20 1 0.000009197 -0.000006134 0.000006266 21 8 -0.000046936 -0.000001704 -0.000042434 22 8 -0.000010561 0.000021322 -0.000023692 23 8 -0.000021876 -0.000017824 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101623 RMS 0.000022573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082813 RMS 0.000011242 Search for a saddle point. Step number 23 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 3 4 6 8 9 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07450 0.00111 0.00399 0.00693 0.01125 Eigenvalues --- 0.01643 0.01808 0.02140 0.02216 0.02571 Eigenvalues --- 0.02973 0.03091 0.03171 0.03718 0.03918 Eigenvalues --- 0.04053 0.04950 0.05129 0.05180 0.05367 Eigenvalues --- 0.06413 0.07034 0.07158 0.07511 0.08306 Eigenvalues --- 0.08734 0.09112 0.09491 0.09764 0.10598 Eigenvalues --- 0.11872 0.13043 0.13268 0.14881 0.15545 Eigenvalues --- 0.15763 0.20098 0.22901 0.25001 0.25141 Eigenvalues --- 0.28207 0.30456 0.31004 0.31127 0.31164 Eigenvalues --- 0.31286 0.31819 0.33458 0.33475 0.33755 Eigenvalues --- 0.33784 0.34300 0.34450 0.34663 0.35450 Eigenvalues --- 0.38808 0.39221 0.42995 0.47387 0.55096 Eigenvalues --- 0.64403 0.94978 1.03634 Eigenvectors required to have negative eigenvalues: R16 R8 R20 D75 D77 1 0.57909 0.56686 -0.15447 -0.14179 0.13490 R2 R4 R1 D83 D64 1 -0.13178 -0.12971 0.12381 0.11975 -0.11297 RFO step: Lambda0=2.578659578D-10 Lambda=-1.56661968D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037856 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 0.00008 0.00000 0.00026 0.00026 2.63957 R2 2.63499 0.00000 0.00000 0.00011 0.00011 2.63510 R3 2.07770 0.00001 0.00000 0.00007 0.00007 2.07778 R4 2.63508 -0.00002 0.00000 -0.00012 -0.00012 2.63496 R5 2.07772 0.00001 0.00000 0.00003 0.00003 2.07775 R6 2.81528 -0.00001 0.00000 -0.00011 -0.00011 2.81517 R7 2.08297 -0.00001 0.00000 -0.00005 -0.00005 2.08292 R8 4.10103 0.00000 0.00000 0.00068 0.00068 4.10171 R9 2.87630 0.00001 0.00000 0.00003 0.00003 2.87633 R10 2.12412 -0.00001 0.00000 -0.00005 -0.00005 2.12407 R11 2.12818 -0.00001 0.00000 -0.00006 -0.00006 2.12812 R12 2.81516 0.00002 0.00000 0.00010 0.00010 2.81526 R13 2.12411 0.00000 0.00000 -0.00003 -0.00003 2.12407 R14 2.12814 0.00000 0.00000 0.00002 0.00002 2.12816 R15 2.08292 0.00001 0.00000 0.00005 0.00005 2.08296 R16 4.10194 -0.00001 0.00000 -0.00090 -0.00090 4.10104 R17 2.81236 -0.00004 0.00000 -0.00027 -0.00027 2.81209 R18 2.66384 -0.00002 0.00000 -0.00003 -0.00003 2.66381 R19 2.30649 -0.00002 0.00000 -0.00003 -0.00003 2.30647 R20 2.66474 0.00001 0.00000 0.00010 0.00010 2.66484 R21 2.06471 -0.00001 0.00000 -0.00007 -0.00007 2.06464 R22 2.81228 -0.00004 0.00000 -0.00012 -0.00012 2.81216 R23 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R24 2.66388 -0.00002 0.00000 -0.00008 -0.00008 2.66380 R25 2.30651 -0.00003 0.00000 -0.00004 -0.00004 2.30647 A1 2.06157 -0.00002 0.00000 -0.00011 -0.00011 2.06146 A2 2.10138 0.00000 0.00000 -0.00001 -0.00001 2.10136 A3 2.10768 0.00001 0.00000 0.00006 0.00006 2.10774 A4 2.06150 0.00000 0.00000 0.00003 0.00003 2.06153 A5 2.10139 -0.00001 0.00000 -0.00004 -0.00004 2.10135 A6 2.10772 0.00000 0.00000 -0.00004 -0.00004 2.10768 A7 2.08911 0.00000 0.00000 0.00009 0.00009 2.08920 A8 2.10276 0.00000 0.00000 0.00003 0.00003 2.10279 A9 1.61853 0.00001 0.00000 -0.00003 -0.00003 1.61850 A10 2.02206 0.00000 0.00000 0.00000 0.00000 2.02206 A11 1.74188 -0.00001 0.00000 -0.00022 -0.00022 1.74166 A12 1.70268 0.00000 0.00000 -0.00005 -0.00005 1.70263 A13 1.98129 0.00001 0.00000 0.00000 0.00000 1.98129 A14 1.92417 0.00000 0.00000 -0.00010 -0.00010 1.92407 A15 1.87303 0.00000 0.00000 0.00007 0.00007 1.87310 A16 1.92030 0.00000 0.00000 -0.00002 -0.00002 1.92028 A17 1.90512 0.00000 0.00000 0.00005 0.00005 1.90516 A18 1.85497 0.00000 0.00000 0.00001 0.00001 1.85498 A19 1.98121 0.00001 0.00000 0.00002 0.00002 1.98123 A20 1.92029 0.00000 0.00000 0.00006 0.00006 1.92035 A21 1.90518 0.00000 0.00000 -0.00010 -0.00010 1.90508 A22 1.92414 0.00000 0.00000 0.00009 0.00010 1.92424 A23 1.87306 0.00000 0.00000 -0.00014 -0.00014 1.87292 A24 1.85502 0.00000 0.00000 0.00005 0.00005 1.85507 A25 2.08910 -0.00001 0.00000 -0.00025 -0.00025 2.08885 A26 2.10278 0.00000 0.00000 0.00004 0.00004 2.10282 A27 1.61836 0.00001 0.00000 0.00035 0.00035 1.61871 A28 2.02227 0.00000 0.00000 -0.00011 -0.00011 2.02217 A29 1.74181 -0.00001 0.00000 0.00027 0.00027 1.74208 A30 1.70235 0.00001 0.00000 0.00018 0.00018 1.70252 A31 1.90336 -0.00002 0.00000 -0.00014 -0.00014 1.90322 A32 2.35355 0.00000 0.00000 0.00002 0.00002 2.35358 A33 2.02627 0.00002 0.00000 0.00011 0.00011 2.02639 A34 1.73840 -0.00002 0.00000 -0.00044 -0.00044 1.73796 A35 1.87509 0.00001 0.00000 -0.00010 -0.00010 1.87498 A36 1.56435 0.00000 0.00000 -0.00016 -0.00016 1.56418 A37 1.86721 0.00001 0.00000 0.00009 0.00009 1.86731 A38 2.10164 -0.00001 0.00000 0.00001 0.00001 2.10166 A39 2.19861 0.00001 0.00000 0.00024 0.00024 2.19884 A40 1.87521 0.00000 0.00000 0.00011 0.00011 1.87532 A41 1.73808 0.00000 0.00000 0.00014 0.00014 1.73822 A42 1.56402 0.00000 0.00000 0.00008 0.00008 1.56410 A43 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86726 A44 2.19872 0.00000 0.00000 0.00004 0.00004 2.19877 A45 2.10173 -0.00001 0.00000 -0.00020 -0.00020 2.10153 A46 1.90334 -0.00002 0.00000 -0.00012 -0.00012 1.90322 A47 2.35363 0.00000 0.00000 -0.00004 -0.00004 2.35358 A48 2.02621 0.00002 0.00000 0.00016 0.00016 2.02638 A49 1.88344 0.00003 0.00000 0.00017 0.00017 1.88361 D1 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00022 D2 2.97346 -0.00001 0.00000 -0.00038 -0.00038 2.97308 D3 -2.97303 0.00000 0.00000 0.00035 0.00035 -2.97267 D4 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D5 0.59955 0.00000 0.00000 0.00042 0.00042 0.59998 D6 -2.94860 -0.00001 0.00000 -0.00049 -0.00049 -2.94909 D7 -1.19642 0.00001 0.00000 -0.00006 -0.00006 -1.19648 D8 -2.71098 0.00000 0.00000 0.00003 0.00003 -2.71096 D9 0.02405 -0.00001 0.00000 -0.00088 -0.00088 0.02316 D10 1.77623 0.00000 0.00000 -0.00045 -0.00045 1.77577 D11 -0.59963 0.00000 0.00000 0.00002 0.00002 -0.59961 D12 2.94920 0.00000 0.00000 -0.00031 -0.00031 2.94889 D13 1.19653 -0.00001 0.00000 -0.00023 -0.00023 1.19629 D14 2.71099 0.00000 0.00000 0.00036 0.00036 2.71135 D15 -0.02336 0.00000 0.00000 0.00003 0.00003 -0.02333 D16 -1.77603 0.00000 0.00000 0.00011 0.00011 -1.77593 D17 0.57341 0.00001 0.00000 -0.00049 -0.00049 0.57292 D18 2.73688 0.00000 0.00000 -0.00060 -0.00060 2.73629 D19 -1.53320 0.00000 0.00000 -0.00060 -0.00060 -1.53380 D20 -2.95724 0.00000 0.00000 -0.00017 -0.00017 -2.95741 D21 -0.79377 0.00000 0.00000 -0.00028 -0.00028 -0.79404 D22 1.21933 0.00000 0.00000 -0.00027 -0.00027 1.21906 D23 -1.15228 0.00000 0.00000 -0.00035 -0.00035 -1.15264 D24 1.01119 0.00000 0.00000 -0.00045 -0.00045 1.01073 D25 3.02429 0.00000 0.00000 -0.00045 -0.00045 3.02383 D26 -2.97943 -0.00001 0.00000 -0.00012 -0.00012 -2.97956 D27 -1.03646 -0.00001 0.00000 -0.00023 -0.00023 -1.03669 D28 1.19500 0.00000 0.00000 -0.00007 -0.00007 1.19494 D29 -0.87161 0.00000 0.00000 -0.00008 -0.00008 -0.87169 D30 1.07136 0.00000 0.00000 -0.00018 -0.00018 1.07118 D31 -2.98036 0.00001 0.00000 -0.00002 -0.00002 -2.98038 D32 1.18775 0.00000 0.00000 -0.00014 -0.00014 1.18761 D33 3.13072 0.00000 0.00000 -0.00025 -0.00025 3.13048 D34 -0.92100 0.00001 0.00000 -0.00008 -0.00008 -0.92108 D35 0.00050 0.00000 0.00000 0.00090 0.00090 0.00140 D36 2.16597 0.00000 0.00000 0.00109 0.00109 2.16707 D37 -2.08795 0.00000 0.00000 0.00113 0.00113 -2.08682 D38 -2.16507 0.00000 0.00000 0.00105 0.00105 -2.16403 D39 0.00040 0.00000 0.00000 0.00124 0.00124 0.00163 D40 2.02966 0.00000 0.00000 0.00128 0.00128 2.03094 D41 2.08893 0.00000 0.00000 0.00102 0.00102 2.08995 D42 -2.02878 0.00000 0.00000 0.00121 0.00121 -2.02757 D43 0.00048 0.00000 0.00000 0.00125 0.00125 0.00173 D44 -0.57411 0.00000 0.00000 -0.00091 -0.00091 -0.57501 D45 2.95593 0.00000 0.00000 -0.00007 -0.00007 2.95586 D46 1.15134 0.00000 0.00000 -0.00040 -0.00040 1.15095 D47 -2.73749 0.00000 0.00000 -0.00108 -0.00108 -2.73857 D48 0.79255 0.00000 0.00000 -0.00025 -0.00025 0.79231 D49 -1.01204 0.00000 0.00000 -0.00057 -0.00057 -1.01261 D50 1.53254 0.00000 0.00000 -0.00111 -0.00111 1.53143 D51 -1.22060 0.00000 0.00000 -0.00028 -0.00028 -1.22088 D52 -3.02519 0.00000 0.00000 -0.00060 -0.00060 -3.02579 D53 1.03588 0.00000 0.00000 -0.00027 -0.00027 1.03560 D54 2.97882 0.00000 0.00000 -0.00020 -0.00020 2.97862 D55 -1.19562 -0.00001 0.00000 -0.00038 -0.00038 -1.19600 D56 -1.07189 0.00001 0.00000 -0.00014 -0.00014 -1.07203 D57 0.87106 0.00001 0.00000 -0.00007 -0.00007 0.87099 D58 2.97980 0.00000 0.00000 -0.00024 -0.00024 2.97956 D59 -3.13137 0.00001 0.00000 -0.00014 -0.00014 -3.13151 D60 -1.18842 0.00001 0.00000 -0.00007 -0.00007 -1.18849 D61 0.92032 0.00000 0.00000 -0.00025 -0.00025 0.92008 D62 1.93865 0.00001 0.00000 -0.00014 -0.00014 1.93851 D63 -0.01051 0.00001 0.00000 0.00012 0.00012 -0.01039 D64 -2.68187 0.00000 0.00000 -0.00060 -0.00060 -2.68247 D65 -1.20606 0.00001 0.00000 -0.00007 -0.00007 -1.20614 D66 3.12796 0.00001 0.00000 0.00019 0.00019 3.12814 D67 0.45660 0.00000 0.00000 -0.00053 -0.00053 0.45607 D68 0.01642 0.00000 0.00000 0.00024 0.00024 0.01666 D69 -3.12270 0.00000 0.00000 0.00019 0.00019 -3.12252 D70 0.00034 0.00000 0.00000 0.00029 0.00029 0.00063 D71 -1.85265 0.00000 0.00000 0.00010 0.00010 -1.85255 D72 1.79224 0.00001 0.00000 0.00051 0.00051 1.79275 D73 1.85362 -0.00001 0.00000 -0.00021 -0.00021 1.85341 D74 0.00062 -0.00001 0.00000 -0.00040 -0.00040 0.00022 D75 -2.63768 0.00000 0.00000 0.00001 0.00001 -2.63767 D76 -1.79183 -0.00001 0.00000 0.00048 0.00048 -1.79135 D77 2.63836 -0.00001 0.00000 0.00028 0.00028 2.63865 D78 0.00006 0.00000 0.00000 0.00070 0.00070 0.00076 D79 -1.93974 0.00000 0.00000 0.00040 0.00040 -1.93934 D80 1.20445 0.00001 0.00000 0.00104 0.00104 1.20550 D81 0.00945 0.00001 0.00000 0.00057 0.00057 0.01002 D82 -3.12954 0.00001 0.00000 0.00122 0.00122 -3.12832 D83 2.68134 0.00000 0.00000 0.00026 0.00026 2.68161 D84 -0.45765 0.00000 0.00000 0.00091 0.00091 -0.45674 D85 -0.01603 0.00000 0.00000 -0.00050 -0.00050 -0.01653 D86 3.12351 0.00000 0.00000 -0.00101 -0.00101 3.12250 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000379 0.001200 YES Predicted change in Energy=-7.819433D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1023 -DE/DX = 0.0 ! ! R8 R(3,16) 2.1702 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5221 -DE/DX = 0.0 ! ! R10 R(4,8) 1.124 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1262 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4897 -DE/DX = 0.0 ! ! R13 R(5,9) 1.124 -DE/DX = 0.0 ! ! R14 R(5,13) 1.1262 -DE/DX = 0.0 ! ! R15 R(6,10) 1.1022 -DE/DX = 0.0 ! ! R16 R(6,17) 2.1707 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4882 -DE/DX = 0.0 ! ! R18 R(15,21) 1.4096 -DE/DX = 0.0 ! ! R19 R(15,23) 1.2205 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,19) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4882 -DE/DX = 0.0 ! ! R23 R(17,20) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,21) 1.4097 -DE/DX = 0.0 ! ! R25 R(18,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.1194 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.4 -DE/DX = 0.0 ! ! A3 A(6,1,11) 120.7612 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1152 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.4009 -DE/DX = 0.0 ! ! A6 A(3,2,12) 120.7637 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.6971 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.4795 -DE/DX = 0.0 ! ! A9 A(2,3,16) 92.735 -DE/DX = 0.0 ! ! A10 A(4,3,7) 115.8555 -DE/DX = 0.0 ! ! A11 A(4,3,16) 99.8024 -DE/DX = 0.0 ! ! A12 A(7,3,16) 97.5564 -DE/DX = 0.0 ! ! A13 A(3,4,5) 113.5196 -DE/DX = 0.0 ! ! A14 A(3,4,8) 110.2467 -DE/DX = 0.0 ! ! A15 A(3,4,14) 107.3168 -DE/DX = 0.0 ! ! A16 A(5,4,8) 110.025 -DE/DX = 0.0 ! ! A17 A(5,4,14) 109.1552 -DE/DX = 0.0 ! ! A18 A(8,4,14) 106.282 -DE/DX = 0.0 ! ! A19 A(4,5,6) 113.5147 -DE/DX = 0.0 ! ! A20 A(4,5,9) 110.0246 -DE/DX = 0.0 ! ! A21 A(4,5,13) 109.1585 -DE/DX = 0.0 ! ! A22 A(6,5,9) 110.2453 -DE/DX = 0.0 ! ! A23 A(6,5,13) 107.3182 -DE/DX = 0.0 ! ! A24 A(9,5,13) 106.2847 -DE/DX = 0.0 ! ! A25 A(1,6,5) 119.6969 -DE/DX = 0.0 ! ! A26 A(1,6,10) 120.4804 -DE/DX = 0.0 ! ! A27 A(1,6,17) 92.7251 -DE/DX = 0.0 ! ! A28 A(5,6,10) 115.8678 -DE/DX = 0.0 ! ! A29 A(5,6,17) 99.7983 -DE/DX = 0.0 ! ! A30 A(10,6,17) 97.5372 -DE/DX = 0.0 ! ! A31 A(16,15,21) 109.0542 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.8487 -DE/DX = 0.0 ! ! A33 A(21,15,23) 116.0969 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.6028 -DE/DX = 0.0 ! ! A35 A(3,16,17) 107.4347 -DE/DX = 0.0 ! ! A36 A(3,16,19) 89.6305 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.9834 -DE/DX = 0.0 ! ! A38 A(15,16,19) 120.4153 -DE/DX = 0.0 ! ! A39 A(17,16,19) 125.9709 -DE/DX = 0.0 ! ! A40 A(6,17,16) 107.4417 -DE/DX = 0.0 ! ! A41 A(6,17,18) 99.5845 -DE/DX = 0.0 ! ! A42 A(6,17,20) 89.6117 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.987 -DE/DX = 0.0 ! ! A44 A(16,17,20) 125.9776 -DE/DX = 0.0 ! ! A45 A(18,17,20) 120.4203 -DE/DX = 0.0 ! ! A46 A(17,18,21) 109.0536 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8529 -DE/DX = 0.0 ! ! A48 A(21,18,22) 116.0934 -DE/DX = 0.0 ! ! A49 A(15,21,18) 107.9131 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0148 -DE/DX = 0.0 ! ! D2 D(6,1,2,12) 170.3665 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -170.3418 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) 0.0098 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 34.3518 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -168.9426 -DE/DX = 0.0 ! ! D7 D(2,1,6,17) -68.5499 -DE/DX = 0.0 ! ! D8 D(11,1,6,5) -155.3279 -DE/DX = 0.0 ! ! D9 D(11,1,6,10) 1.3777 -DE/DX = 0.0 ! ! D10 D(11,1,6,17) 101.7704 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -34.3565 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 168.9768 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) 68.5559 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 155.3284 -DE/DX = 0.0 ! ! D15 D(12,2,3,7) -1.3383 -DE/DX = 0.0 ! ! D16 D(12,2,3,16) -101.7592 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 32.8541 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) 156.8119 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -87.846 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -169.4373 -DE/DX = 0.0 ! ! D21 D(7,3,4,8) -45.4794 -DE/DX = 0.0 ! ! D22 D(7,3,4,14) 69.8626 -DE/DX = 0.0 ! ! D23 D(16,3,4,5) -66.021 -DE/DX = 0.0 ! ! D24 D(16,3,4,8) 57.9368 -DE/DX = 0.0 ! ! D25 D(16,3,4,14) 173.2789 -DE/DX = 0.0 ! ! D26 D(2,3,16,15) -170.7089 -DE/DX = 0.0 ! ! D27 D(2,3,16,17) -59.3848 -DE/DX = 0.0 ! ! D28 D(2,3,16,19) 68.4687 -DE/DX = 0.0 ! ! D29 D(4,3,16,15) -49.9397 -DE/DX = 0.0 ! ! D30 D(4,3,16,17) 61.3844 -DE/DX = 0.0 ! ! D31 D(4,3,16,19) -170.7621 -DE/DX = 0.0 ! ! D32 D(7,3,16,15) 68.0531 -DE/DX = 0.0 ! ! D33 D(7,3,16,17) 179.3772 -DE/DX = 0.0 ! ! D34 D(7,3,16,19) -52.7693 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0286 -DE/DX = 0.0 ! ! D36 D(3,4,5,9) 124.1011 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -119.6307 -DE/DX = 0.0 ! ! D38 D(8,4,5,6) -124.0496 -DE/DX = 0.0 ! ! D39 D(8,4,5,9) 0.0229 -DE/DX = 0.0 ! ! D40 D(8,4,5,13) 116.2911 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 119.687 -DE/DX = 0.0 ! ! D42 D(14,4,5,9) -116.2404 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) 0.0278 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.8939 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) 169.3626 -DE/DX = 0.0 ! ! D46 D(4,5,6,17) 65.967 -DE/DX = 0.0 ! ! D47 D(9,5,6,1) -156.8466 -DE/DX = 0.0 ! ! D48 D(9,5,6,10) 45.4099 -DE/DX = 0.0 ! ! D49 D(9,5,6,17) -57.9856 -DE/DX = 0.0 ! ! D50 D(13,5,6,1) 87.8082 -DE/DX = 0.0 ! ! D51 D(13,5,6,10) -69.9353 -DE/DX = 0.0 ! ! D52 D(13,5,6,17) -173.3309 -DE/DX = 0.0 ! ! D53 D(1,6,17,16) 59.3513 -DE/DX = 0.0 ! ! D54 D(1,6,17,18) 170.6741 -DE/DX = 0.0 ! ! D55 D(1,6,17,20) -68.5037 -DE/DX = 0.0 ! ! D56 D(5,6,17,16) -61.4148 -DE/DX = 0.0 ! ! D57 D(5,6,17,18) 49.908 -DE/DX = 0.0 ! ! D58 D(5,6,17,20) 170.7302 -DE/DX = 0.0 ! ! D59 D(10,6,17,16) -179.4143 -DE/DX = 0.0 ! ! D60 D(10,6,17,18) -68.0914 -DE/DX = 0.0 ! ! D61 D(10,6,17,20) 52.7307 -DE/DX = 0.0 ! ! D62 D(21,15,16,3) 111.0767 -DE/DX = 0.0 ! ! D63 D(21,15,16,17) -0.6022 -DE/DX = 0.0 ! ! D64 D(21,15,16,19) -153.6597 -DE/DX = 0.0 ! ! D65 D(23,15,16,3) -69.1023 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 179.2187 -DE/DX = 0.0 ! ! D67 D(23,15,16,19) 26.1612 -DE/DX = 0.0 ! ! D68 D(16,15,21,18) 0.9408 -DE/DX = 0.0 ! ! D69 D(23,15,21,18) -178.9178 -DE/DX = 0.0 ! ! D70 D(3,16,17,6) 0.0196 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -106.149 -DE/DX = 0.0 ! ! D72 D(3,16,17,20) 102.6875 -DE/DX = 0.0 ! ! D73 D(15,16,17,6) 106.2044 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0358 -DE/DX = 0.0 ! ! D75 D(15,16,17,20) -151.1277 -DE/DX = 0.0 ! ! D76 D(19,16,17,6) -102.6642 -DE/DX = 0.0 ! ! D77 D(19,16,17,18) 151.1671 -DE/DX = 0.0 ! ! D78 D(19,16,17,20) 0.0037 -DE/DX = 0.0 ! ! D79 D(6,17,18,21) -111.1388 -DE/DX = 0.0 ! ! D80 D(6,17,18,22) 69.0102 -DE/DX = 0.0 ! ! D81 D(16,17,18,21) 0.5417 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -179.3094 -DE/DX = 0.0 ! ! D83 D(20,17,18,21) 153.6297 -DE/DX = 0.0 ! ! D84 D(20,17,18,22) -26.2213 -DE/DX = 0.0 ! ! D85 D(17,18,21,15) -0.9184 -DE/DX = 0.0 ! ! D86 D(22,18,21,15) 178.964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311389 -0.691909 -0.664791 2 6 0 -2.307475 0.704749 -0.664241 3 6 0 -1.370022 1.358927 0.134292 4 6 0 -0.967507 0.762811 1.438928 5 6 0 -0.972295 -0.759256 1.438542 6 6 0 -1.377896 -1.352028 0.133408 7 1 0 -1.208212 2.444382 0.031419 8 1 0 0.044389 1.144456 1.745302 9 1 0 0.037056 -1.147405 1.745123 10 1 0 -1.221798 -2.438173 0.029293 11 1 0 -2.920867 -1.246287 -1.392832 12 1 0 -2.913957 1.263127 -1.391738 13 1 0 -1.700989 -1.126750 2.214556 14 1 0 -1.693530 1.134434 2.215514 15 6 0 1.425367 1.136115 -0.237459 16 6 0 0.291312 0.704569 -1.099168 17 6 0 0.287595 -0.705546 -1.099450 18 6 0 1.418766 -1.143485 -0.237248 19 1 0 -0.064919 1.347435 -1.907618 20 1 0 -0.071929 -1.346293 -1.908094 21 8 0 2.073964 -0.005510 0.275476 22 8 0 1.876123 -2.223723 0.099883 23 8 0 1.889444 2.213773 0.098719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396664 0.000000 3 C 2.393874 1.394425 0.000000 4 C 2.889267 2.494435 1.489781 0.000000 5 C 2.494338 2.889241 2.519118 1.522075 0.000000 6 C 1.394377 2.393886 2.710966 2.518997 1.489720 7 H 3.396767 2.172244 1.102261 2.206060 3.506986 8 H 3.838030 3.395659 2.154509 1.124034 2.179878 9 H 3.395638 3.838272 3.294897 2.179869 1.124028 10 H 2.172188 3.396710 3.801442 3.506855 2.206126 11 H 1.099473 2.171091 3.394755 3.983837 3.471428 12 H 2.171107 1.099481 2.172942 3.471549 3.983788 13 H 2.975285 3.465500 3.258163 2.170262 1.126164 14 H 3.466040 2.975659 2.118145 1.126187 2.170236 15 C 4.181822 3.781842 2.828789 2.945416 3.485713 16 C 2.985446 2.634929 2.170170 2.833717 3.190527 17 C 2.635116 2.985419 2.920935 3.189784 2.834010 18 C 3.781636 4.181287 3.765295 3.483939 2.945008 19 H 3.278745 2.643499 2.423391 3.515085 4.056879 20 H 2.643709 3.278964 3.629683 4.056222 3.515003 21 O 4.537243 4.537019 3.707110 3.345817 3.346722 22 O 4.523985 5.163557 4.834668 4.335742 3.471334 23 O 5.164585 4.524753 3.369888 3.473272 4.338614 6 7 8 9 10 6 C 0.000000 7 H 3.801568 0.000000 8 H 3.294469 2.489219 0.000000 9 H 2.154433 4.169941 2.291872 0.000000 10 H 1.102233 4.882574 4.169309 2.488948 0.000000 11 H 2.172867 4.310767 4.935208 4.313449 2.515923 12 H 3.394788 2.516009 4.313573 4.935487 4.310725 13 H 2.118093 4.214487 2.902572 1.800443 2.593227 14 H 3.258417 2.592637 1.800434 2.902237 4.214927 15 C 3.766521 2.952896 2.416300 3.327537 4.455802 16 C 2.921487 2.560029 2.888854 3.403593 3.666027 17 C 2.170654 3.665836 3.402097 2.889568 2.560141 18 C 2.828815 4.454883 3.324768 2.416388 2.952937 19 H 3.629985 2.504052 3.660187 4.424606 4.406906 20 H 2.423492 4.407047 4.423195 3.660249 2.503571 21 O 3.707915 4.102952 2.757169 2.759127 4.103718 22 O 3.368919 5.595446 4.172203 2.692108 3.106137 23 O 4.836491 3.106958 2.694234 4.176063 5.596895 11 12 13 14 15 11 H 0.000000 12 H 2.509423 0.000000 13 H 3.809940 4.493124 0.000000 14 H 4.493812 3.810285 2.261196 0.000000 15 C 5.089251 4.492018 4.572422 3.967946 0.000000 16 C 3.769638 3.266701 4.278290 3.887351 1.488239 17 C 3.266911 3.769754 3.887739 4.277776 2.330079 18 C 4.492033 5.088921 3.967933 4.570704 2.279609 19 H 3.892150 2.896594 5.078448 4.438238 2.248342 20 H 2.896885 3.892662 4.438274 5.078162 3.345933 21 O 5.410279 5.410028 4.389474 4.388306 1.409641 22 O 5.118075 6.109658 4.297781 5.338120 3.406683 23 O 6.110305 5.118384 5.341074 4.299243 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.410120 0.000000 18 C 2.330099 1.488197 0.000000 19 H 1.092597 2.234308 3.346063 0.000000 20 H 2.234354 1.092575 2.248340 2.693737 0.000000 21 O 2.360447 2.360420 1.409665 3.342332 3.342235 22 O 3.538960 2.503333 1.220552 4.533307 2.932023 23 O 2.503329 3.538919 3.406697 2.931802 4.533029 21 22 23 21 O 0.000000 22 O 2.233929 0.000000 23 O 2.233944 4.437515 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 2.307164 0.696260 -0.664115 2 6 0 2.306067 -0.700403 -0.663033 3 6 0 1.369500 -1.356168 0.135235 4 6 0 0.965067 -0.760370 1.439424 5 6 0 0.966783 0.761704 1.438459 6 6 0 1.371902 1.354796 0.133321 7 1 0 1.209937 -2.441987 0.032688 8 1 0 -0.046225 -1.143939 1.745388 9 1 0 -0.043517 1.147931 1.744339 10 1 0 1.213669 2.440584 0.028707 11 1 0 2.915921 1.251589 -1.392033 12 1 0 2.914075 -1.257832 -1.389985 13 1 0 1.694308 1.130963 2.214732 14 1 0 1.691412 -1.130230 2.216549 15 6 0 -1.426129 -1.139141 -0.238131 16 6 0 -0.292475 -0.705634 -1.099384 17 6 0 -0.291604 0.704485 -1.100202 18 6 0 -1.424129 1.140468 -0.238786 19 1 0 0.065496 -1.348087 -1.907393 20 1 0 0.067070 1.345648 -1.908893 21 8 0 -2.077311 0.001368 0.274012 22 8 0 -1.883851 2.219908 0.097681 23 8 0 -1.888215 -2.217605 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200902 0.8808146 0.6753995 ********************************************************************** 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 -- -1.55554 -1.45668 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19015 -1.18107 -0.97162 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83225 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54276 -0.52983 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080747 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080657 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 0.861894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892487 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.897090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897102 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677330 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205087 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205301 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677305 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 0.829387 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829366 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264515 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263243 Mulliken charges: 1 1 C -0.149005 2 C -0.148929 3 C -0.080747 4 C -0.151504 5 C -0.151517 6 C -0.080657 7 H 0.138106 8 H 0.107478 9 H 0.107513 10 H 0.138121 11 H 0.140072 12 H 0.140079 13 H 0.102910 14 H 0.102898 15 C 0.322670 16 C -0.205087 17 C -0.205301 18 C 0.322695 19 H 0.170613 20 H 0.170634 21 O -0.264515 22 O -0.263283 23 O -0.263243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008933 2 C -0.008850 3 C 0.057359 4 C 0.058871 5 C 0.058906 6 C 0.057464 15 C 0.322670 16 C -0.034475 17 C -0.034667 18 C 0.322695 21 O -0.264515 22 O -0.263283 23 O -0.263243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0042 Z= -1.7786 Tot= 5.5645 N-N= 4.705574155072D+02 E-N=-8.432665547999D+02 KE=-4.715035325696D+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 OPTEXO22||0,1|C,-2.3113892624,-0.6919090952,-0.6647914054|C,-2.307 4745092,0.7047488553,-0.6642411035|C,-1.370022328,1.3589266783,0.13429 16577|C,-0.9675073986,0.7628111026,1.4389283114|C,-0.9722950532,-0.759 2561325,1.4385420291|C,-1.377895891,-1.3520276477,0.1334079333|H,-1.20 82124524,2.4443818834,0.031418619|H,0.0443892794,1.1444557842,1.745301 5561|H,0.0370556068,-1.1474049037,1.7451227015|H,-1.2217976654,-2.4381 725259,0.0292932427|H,-2.9208670466,-1.2462866571,-1.3928319889|H,-2.9 139571646,1.2631266547,-1.3917379753|H,-1.7009890202,-1.1267501061,2.2 145563083|H,-1.6935298305,1.1344336547,2.2155138196|C,1.4253670179,1.1 361153199,-0.2374586675|C,0.2913119979,0.7045690414,-1.0991683305|C,0. 2875954711,-0.7055461569,-1.0994496689|C,1.418765915,-1.1434845392,-0. 2372475704|H,-0.0649189139,1.3474347819,-1.9076180741|H,-0.071929352,- 1.3462927243,-1.9080939377|O,2.0739642429,-0.0055101873,0.2754759863|O ,1.8761230747,-2.2237225513,0.0998827634|O,1.8894439123,2.2137725908,0 .0987192636||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=5.7 79e-009|RMSF=2.257e-005|Dipole=-2.0739869,0.0055666,-0.7009006|PG=C01 [X(C10H10O3)]||@ THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:22:38 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_EXORTS_WORKDAMMIT.chk" ----------------- Regio TS OPTEXO22 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3113892624,-0.6919090952,-0.6647914054 C,0,-2.3074745092,0.7047488553,-0.6642411035 C,0,-1.370022328,1.3589266783,0.1342916577 C,0,-0.9675073986,0.7628111026,1.4389283114 C,0,-0.9722950532,-0.7592561325,1.4385420291 C,0,-1.377895891,-1.3520276477,0.1334079333 H,0,-1.2082124524,2.4443818834,0.031418619 H,0,0.0443892794,1.1444557842,1.7453015561 H,0,0.0370556068,-1.1474049037,1.7451227015 H,0,-1.2217976654,-2.4381725259,0.0292932427 H,0,-2.9208670466,-1.2462866571,-1.3928319889 H,0,-2.9139571646,1.2631266547,-1.3917379753 H,0,-1.7009890202,-1.1267501061,2.2145563083 H,0,-1.6935298305,1.1344336547,2.2155138196 C,0,1.4253670179,1.1361153199,-0.2374586675 C,0,0.2913119979,0.7045690414,-1.0991683305 C,0,0.2875954711,-0.7055461569,-1.0994496689 C,0,1.418765915,-1.1434845392,-0.2372475704 H,0,-0.0649189139,1.3474347819,-1.9076180741 H,0,-0.071929352,-1.3462927243,-1.9080939377 O,0,2.0739642429,-0.0055101873,0.2754759863 O,0,1.8761230747,-2.2237225513,0.0998827634 O,0,1.8894439123,2.2137725908,0.0987192636 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3967 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1023 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5221 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.124 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1262 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R13 R(5,9) 1.124 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1262 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.1022 calculate D2E/DX2 analytically ! ! R16 R(6,17) 2.1707 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,19) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,20) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,21) 1.4097 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.1194 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.4 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.7612 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.1152 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.4009 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 120.7637 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.6971 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.4795 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 92.735 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 115.8555 calculate D2E/DX2 analytically ! ! A11 A(4,3,16) 99.8024 calculate D2E/DX2 analytically ! ! A12 A(7,3,16) 97.5564 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 113.5196 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 110.2467 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 107.3168 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 110.025 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 109.1552 calculate D2E/DX2 analytically ! ! A18 A(8,4,14) 106.282 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 113.5147 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 110.0246 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 109.1585 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.2453 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 107.3182 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.2847 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 119.6969 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.4804 calculate D2E/DX2 analytically ! ! A27 A(1,6,17) 92.7251 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 115.8678 calculate D2E/DX2 analytically ! ! A29 A(5,6,17) 99.7983 calculate D2E/DX2 analytically ! ! A30 A(10,6,17) 97.5372 calculate D2E/DX2 analytically ! ! A31 A(16,15,21) 109.0542 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.8487 calculate D2E/DX2 analytically ! ! A33 A(21,15,23) 116.0969 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.6028 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.4347 calculate D2E/DX2 analytically ! ! A36 A(3,16,19) 89.6305 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9834 calculate D2E/DX2 analytically ! ! A38 A(15,16,19) 120.4153 calculate D2E/DX2 analytically ! ! A39 A(17,16,19) 125.9709 calculate D2E/DX2 analytically ! ! A40 A(6,17,16) 107.4417 calculate D2E/DX2 analytically ! ! A41 A(6,17,18) 99.5845 calculate D2E/DX2 analytically ! ! A42 A(6,17,20) 89.6117 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.987 calculate D2E/DX2 analytically ! ! A44 A(16,17,20) 125.9776 calculate D2E/DX2 analytically ! ! A45 A(18,17,20) 120.4203 calculate D2E/DX2 analytically ! ! A46 A(17,18,21) 109.0536 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.8529 calculate D2E/DX2 analytically ! ! A48 A(21,18,22) 116.0934 calculate D2E/DX2 analytically ! ! A49 A(15,21,18) 107.9131 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0148 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 170.3665 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -170.3418 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) 0.0098 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 34.3518 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -168.9426 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,17) -68.5499 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,5) -155.3279 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,10) 1.3777 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,17) 101.7704 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -34.3565 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 168.9768 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) 68.5559 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 155.3284 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,7) -1.3383 calculate D2E/DX2 analytically ! ! D16 D(12,2,3,16) -101.7592 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 32.8541 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 156.8119 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -87.846 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -169.4373 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -45.4794 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 69.8626 calculate D2E/DX2 analytically ! ! D23 D(16,3,4,5) -66.021 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,8) 57.9368 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,14) 173.2789 calculate D2E/DX2 analytically ! ! D26 D(2,3,16,15) -170.7089 calculate D2E/DX2 analytically ! ! D27 D(2,3,16,17) -59.3848 calculate D2E/DX2 analytically ! ! D28 D(2,3,16,19) 68.4687 calculate D2E/DX2 analytically ! ! D29 D(4,3,16,15) -49.9397 calculate D2E/DX2 analytically ! ! D30 D(4,3,16,17) 61.3844 calculate D2E/DX2 analytically ! ! D31 D(4,3,16,19) -170.7621 calculate D2E/DX2 analytically ! ! D32 D(7,3,16,15) 68.0531 calculate D2E/DX2 analytically ! ! D33 D(7,3,16,17) 179.3772 calculate D2E/DX2 analytically ! ! D34 D(7,3,16,19) -52.7693 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0286 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,9) 124.1011 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -119.6307 calculate D2E/DX2 analytically ! ! D38 D(8,4,5,6) -124.0496 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,9) 0.0229 calculate D2E/DX2 analytically ! ! D40 D(8,4,5,13) 116.2911 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 119.687 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,9) -116.2404 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0278 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.8939 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) 169.3626 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,17) 65.967 calculate D2E/DX2 analytically ! ! D47 D(9,5,6,1) -156.8466 calculate D2E/DX2 analytically ! ! D48 D(9,5,6,10) 45.4099 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,17) -57.9856 calculate D2E/DX2 analytically ! ! D50 D(13,5,6,1) 87.8082 calculate D2E/DX2 analytically ! ! D51 D(13,5,6,10) -69.9353 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,17) -173.3309 calculate D2E/DX2 analytically ! ! D53 D(1,6,17,16) 59.3513 calculate D2E/DX2 analytically ! ! D54 D(1,6,17,18) 170.6741 calculate D2E/DX2 analytically ! ! D55 D(1,6,17,20) -68.5037 calculate D2E/DX2 analytically ! ! D56 D(5,6,17,16) -61.4148 calculate D2E/DX2 analytically ! ! D57 D(5,6,17,18) 49.908 calculate D2E/DX2 analytically ! ! D58 D(5,6,17,20) 170.7302 calculate D2E/DX2 analytically ! ! D59 D(10,6,17,16) -179.4143 calculate D2E/DX2 analytically ! ! D60 D(10,6,17,18) -68.0914 calculate D2E/DX2 analytically ! ! D61 D(10,6,17,20) 52.7307 calculate D2E/DX2 analytically ! ! D62 D(21,15,16,3) 111.0767 calculate D2E/DX2 analytically ! ! D63 D(21,15,16,17) -0.6022 calculate D2E/DX2 analytically ! ! D64 D(21,15,16,19) -153.6597 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,3) -69.1023 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) 179.2187 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,19) 26.1612 calculate D2E/DX2 analytically ! ! D68 D(16,15,21,18) 0.9408 calculate D2E/DX2 analytically ! ! D69 D(23,15,21,18) -178.9178 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,6) 0.0196 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -106.149 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,20) 102.6875 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,6) 106.2044 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0358 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,20) -151.1277 calculate D2E/DX2 analytically ! ! D76 D(19,16,17,6) -102.6642 calculate D2E/DX2 analytically ! ! D77 D(19,16,17,18) 151.1671 calculate D2E/DX2 analytically ! ! D78 D(19,16,17,20) 0.0037 calculate D2E/DX2 analytically ! ! D79 D(6,17,18,21) -111.1388 calculate D2E/DX2 analytically ! ! D80 D(6,17,18,22) 69.0102 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,21) 0.5417 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -179.3094 calculate D2E/DX2 analytically ! ! D83 D(20,17,18,21) 153.6297 calculate D2E/DX2 analytically ! ! D84 D(20,17,18,22) -26.2213 calculate D2E/DX2 analytically ! ! D85 D(17,18,21,15) -0.9184 calculate D2E/DX2 analytically ! ! D86 D(22,18,21,15) 178.964 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 -2.311389 -0.691909 -0.664791 2 6 0 -2.307475 0.704749 -0.664241 3 6 0 -1.370022 1.358927 0.134292 4 6 0 -0.967507 0.762811 1.438928 5 6 0 -0.972295 -0.759256 1.438542 6 6 0 -1.377896 -1.352028 0.133408 7 1 0 -1.208212 2.444382 0.031419 8 1 0 0.044389 1.144456 1.745302 9 1 0 0.037056 -1.147405 1.745123 10 1 0 -1.221798 -2.438173 0.029293 11 1 0 -2.920867 -1.246287 -1.392832 12 1 0 -2.913957 1.263127 -1.391738 13 1 0 -1.700989 -1.126750 2.214556 14 1 0 -1.693530 1.134434 2.215514 15 6 0 1.425367 1.136115 -0.237459 16 6 0 0.291312 0.704569 -1.099168 17 6 0 0.287595 -0.705546 -1.099450 18 6 0 1.418766 -1.143485 -0.237248 19 1 0 -0.064919 1.347435 -1.907618 20 1 0 -0.071929 -1.346293 -1.908094 21 8 0 2.073964 -0.005510 0.275476 22 8 0 1.876123 -2.223723 0.099883 23 8 0 1.889444 2.213773 0.098719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396664 0.000000 3 C 2.393874 1.394425 0.000000 4 C 2.889267 2.494435 1.489781 0.000000 5 C 2.494338 2.889241 2.519118 1.522075 0.000000 6 C 1.394377 2.393886 2.710966 2.518997 1.489720 7 H 3.396767 2.172244 1.102261 2.206060 3.506986 8 H 3.838030 3.395659 2.154509 1.124034 2.179878 9 H 3.395638 3.838272 3.294897 2.179869 1.124028 10 H 2.172188 3.396710 3.801442 3.506855 2.206126 11 H 1.099473 2.171091 3.394755 3.983837 3.471428 12 H 2.171107 1.099481 2.172942 3.471549 3.983788 13 H 2.975285 3.465500 3.258163 2.170262 1.126164 14 H 3.466040 2.975659 2.118145 1.126187 2.170236 15 C 4.181822 3.781842 2.828789 2.945416 3.485713 16 C 2.985446 2.634929 2.170170 2.833717 3.190527 17 C 2.635116 2.985419 2.920935 3.189784 2.834010 18 C 3.781636 4.181287 3.765295 3.483939 2.945008 19 H 3.278745 2.643499 2.423391 3.515085 4.056879 20 H 2.643709 3.278964 3.629683 4.056222 3.515003 21 O 4.537243 4.537019 3.707110 3.345817 3.346722 22 O 4.523985 5.163557 4.834668 4.335742 3.471334 23 O 5.164585 4.524753 3.369888 3.473272 4.338614 6 7 8 9 10 6 C 0.000000 7 H 3.801568 0.000000 8 H 3.294469 2.489219 0.000000 9 H 2.154433 4.169941 2.291872 0.000000 10 H 1.102233 4.882574 4.169309 2.488948 0.000000 11 H 2.172867 4.310767 4.935208 4.313449 2.515923 12 H 3.394788 2.516009 4.313573 4.935487 4.310725 13 H 2.118093 4.214487 2.902572 1.800443 2.593227 14 H 3.258417 2.592637 1.800434 2.902237 4.214927 15 C 3.766521 2.952896 2.416300 3.327537 4.455802 16 C 2.921487 2.560029 2.888854 3.403593 3.666027 17 C 2.170654 3.665836 3.402097 2.889568 2.560141 18 C 2.828815 4.454883 3.324768 2.416388 2.952937 19 H 3.629985 2.504052 3.660187 4.424606 4.406906 20 H 2.423492 4.407047 4.423195 3.660249 2.503571 21 O 3.707915 4.102952 2.757169 2.759127 4.103718 22 O 3.368919 5.595446 4.172203 2.692108 3.106137 23 O 4.836491 3.106958 2.694234 4.176063 5.596895 11 12 13 14 15 11 H 0.000000 12 H 2.509423 0.000000 13 H 3.809940 4.493124 0.000000 14 H 4.493812 3.810285 2.261196 0.000000 15 C 5.089251 4.492018 4.572422 3.967946 0.000000 16 C 3.769638 3.266701 4.278290 3.887351 1.488239 17 C 3.266911 3.769754 3.887739 4.277776 2.330079 18 C 4.492033 5.088921 3.967933 4.570704 2.279609 19 H 3.892150 2.896594 5.078448 4.438238 2.248342 20 H 2.896885 3.892662 4.438274 5.078162 3.345933 21 O 5.410279 5.410028 4.389474 4.388306 1.409641 22 O 5.118075 6.109658 4.297781 5.338120 3.406683 23 O 6.110305 5.118384 5.341074 4.299243 1.220544 16 17 18 19 20 16 C 0.000000 17 C 1.410120 0.000000 18 C 2.330099 1.488197 0.000000 19 H 1.092597 2.234308 3.346063 0.000000 20 H 2.234354 1.092575 2.248340 2.693737 0.000000 21 O 2.360447 2.360420 1.409665 3.342332 3.342235 22 O 3.538960 2.503333 1.220552 4.533307 2.932023 23 O 2.503329 3.538919 3.406697 2.931802 4.533029 21 22 23 21 O 0.000000 22 O 2.233929 0.000000 23 O 2.233944 4.437515 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 2.307164 0.696260 -0.664115 2 6 0 2.306067 -0.700403 -0.663033 3 6 0 1.369500 -1.356168 0.135235 4 6 0 0.965067 -0.760370 1.439424 5 6 0 0.966783 0.761704 1.438459 6 6 0 1.371902 1.354796 0.133321 7 1 0 1.209937 -2.441987 0.032688 8 1 0 -0.046225 -1.143939 1.745388 9 1 0 -0.043517 1.147931 1.744339 10 1 0 1.213669 2.440584 0.028707 11 1 0 2.915921 1.251589 -1.392033 12 1 0 2.914075 -1.257832 -1.389985 13 1 0 1.694308 1.130963 2.214732 14 1 0 1.691412 -1.130230 2.216549 15 6 0 -1.426129 -1.139141 -0.238131 16 6 0 -0.292475 -0.705634 -1.099384 17 6 0 -0.291604 0.704485 -1.100202 18 6 0 -1.424129 1.140468 -0.238786 19 1 0 0.065496 -1.348087 -1.907393 20 1 0 0.067070 1.345648 -1.908893 21 8 0 -2.077311 0.001368 0.274012 22 8 0 -1.883851 2.219908 0.097681 23 8 0 -1.888215 -2.217605 0.098204 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200902 0.8808146 0.6753995 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 470.5574155072 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_EXORTS_WORKDAMMIT.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) = -0.504197765150E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.79D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.79D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.61D-09 Max=1.09D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.65D-09 Max=1.61D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 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 -- -1.55554 -1.45668 -1.44456 -1.36910 -1.23238 Alpha occ. eigenvalues -- -1.19015 -1.18107 -0.97162 -0.89235 -0.86948 Alpha occ. eigenvalues -- -0.83225 -0.81029 -0.67967 -0.66424 -0.65438 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59050 -0.58329 -0.57027 Alpha occ. eigenvalues -- -0.55531 -0.54826 -0.54276 -0.52983 -0.52327 Alpha occ. eigenvalues -- -0.48020 -0.46964 -0.45537 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36670 -0.34274 Alpha virt. eigenvalues -- -0.04045 -0.02013 0.03385 0.05259 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10607 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14739 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149005 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148929 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080747 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151517 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080657 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 0.861894 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892522 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892487 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861879 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859928 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859921 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 0.897090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897102 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677330 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205087 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205301 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677305 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 0.829387 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829366 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264515 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263283 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263243 Mulliken charges: 1 1 C -0.149005 2 C -0.148929 3 C -0.080747 4 C -0.151504 5 C -0.151517 6 C -0.080657 7 H 0.138106 8 H 0.107478 9 H 0.107513 10 H 0.138121 11 H 0.140072 12 H 0.140079 13 H 0.102910 14 H 0.102898 15 C 0.322670 16 C -0.205087 17 C -0.205301 18 C 0.322695 19 H 0.170613 20 H 0.170634 21 O -0.264515 22 O -0.263283 23 O -0.263243 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008933 2 C -0.008850 3 C 0.057359 4 C 0.058871 5 C 0.058906 6 C 0.057464 15 C 0.322670 16 C -0.034475 17 C -0.034667 18 C 0.322695 21 O -0.264515 22 O -0.263283 23 O -0.263243 APT charges: 1 1 C -0.157253 2 C -0.156917 3 C -0.119697 4 C -0.063132 5 C -0.063238 6 C -0.119153 7 H 0.098380 8 H 0.057086 9 H 0.057141 10 H 0.098351 11 H 0.140649 12 H 0.140654 13 H 0.058166 14 H 0.058139 15 C 1.154931 16 C -0.135738 17 C -0.136363 18 C 1.154961 19 H 0.094409 20 H 0.094461 21 O -0.819569 22 O -0.718098 23 O -0.718187 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016605 2 C -0.016264 3 C -0.021318 4 C 0.052092 5 C 0.052069 6 C -0.020802 15 C 1.154931 16 C -0.041329 17 C -0.041902 18 C 1.154961 21 O -0.819569 22 O -0.718098 23 O -0.718187 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2725 Y= -0.0042 Z= -1.7786 Tot= 5.5645 N-N= 4.705574155072D+02 E-N=-8.432665548032D+02 KE=-4.715035325723D+01 Exact polarizability: 112.814 0.019 122.736 -7.067 -0.006 70.269 Approx polarizability: 87.615 0.028 117.864 -8.106 -0.011 51.680 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 --- -812.2058 -1.9472 -0.5691 -0.0047 0.1322 2.3826 Low frequencies --- 2.7968 60.8423 123.8810 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3336442 16.5327914 8.9818952 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 -- -812.2058 60.8421 123.8809 Red. masses -- 7.0433 4.4895 7.1634 Frc consts -- 2.7375 0.0098 0.0648 IR Inten -- 96.9253 0.5531 0.0412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 2 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 3 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 4 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 5 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 6 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 7 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 10 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 11 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 12 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 13 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 14 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 15 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 17 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 18 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 19 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 20 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 21 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 4 5 6 A A A Frequencies -- 139.2402 167.5652 218.9049 Red. masses -- 8.3663 14.3949 4.4347 Frc consts -- 0.0956 0.2381 0.1252 IR Inten -- 4.1524 0.3655 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 -0.09 -0.07 2 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.07 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 4 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 5 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.10 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 7 1 0.18 -0.01 0.04 -0.08 0.00 -0.01 0.17 -0.10 0.16 8 1 0.24 0.01 0.05 -0.10 0.00 0.01 0.22 -0.20 0.16 9 1 0.24 -0.01 0.05 -0.10 0.00 0.00 -0.22 -0.20 -0.16 10 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 11 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 12 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.13 -0.09 0.10 13 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.18 -0.11 14 1 0.26 -0.01 0.02 -0.10 0.00 0.00 0.24 0.18 0.11 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 16 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.10 0.00 17 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.10 0.00 18 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 19 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 20 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 21 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 22 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 23 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 7 8 9 A A A Frequencies -- 234.7621 257.8131 359.4524 Red. masses -- 3.8323 1.9109 3.0029 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3470 0.1317 2.8076 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 2 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 3 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 4 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 5 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 6 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 7 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 8 1 -0.15 -0.01 -0.26 0.27 -0.11 0.29 0.20 0.00 0.24 9 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 10 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 11 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 12 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 13 1 -0.23 -0.01 -0.05 -0.40 0.21 0.14 0.33 0.01 -0.12 14 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 15 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 17 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 18 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 19 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 20 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 21 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 10 11 12 A A A Frequencies -- 390.6636 446.6224 500.7792 Red. masses -- 11.0343 7.0434 2.1242 Frc consts -- 0.9922 0.8278 0.3139 IR Inten -- 19.5815 0.0300 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 2 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 3 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 4 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 5 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 6 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 7 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 8 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 9 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 10 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 11 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 12 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 13 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 14 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 15 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 16 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 17 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 18 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 19 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 20 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 21 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 22 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 23 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 13 14 15 A A A Frequencies -- 554.9569 581.9229 601.5232 Red. masses -- 6.2302 5.5742 5.5637 Frc consts -- 1.1305 1.1121 1.1861 IR Inten -- 17.4633 0.4716 1.3366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 2 6 0.05 -0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 3 6 0.01 -0.01 -0.03 -0.10 0.07 0.12 0.04 0.31 0.04 4 6 0.02 0.05 -0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 5 6 -0.02 0.05 0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 6 6 -0.01 0.00 0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 7 1 0.01 -0.01 0.02 0.01 0.07 -0.10 0.03 0.30 0.06 8 1 0.03 0.02 -0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 -0.03 0.02 0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 10 1 -0.01 -0.01 -0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 11 1 -0.15 0.00 -0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 12 1 0.15 0.00 0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 13 1 -0.05 0.05 0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 14 1 0.05 0.05 -0.08 0.01 -0.14 0.19 -0.22 -0.13 0.24 15 6 -0.23 0.13 0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 16 6 -0.19 -0.14 0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 17 6 0.19 -0.14 -0.01 0.06 -0.01 0.02 -0.04 0.01 -0.04 18 6 0.23 0.13 -0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 19 1 -0.35 -0.34 0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 20 1 0.35 -0.34 -0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 21 8 0.00 0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 22 8 -0.18 -0.10 0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.18 -0.10 -0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 16 17 18 A A A Frequencies -- 674.2966 698.0933 734.5536 Red. masses -- 6.7835 12.1777 6.0682 Frc consts -- 1.8172 3.4966 1.9291 IR Inten -- 9.2628 0.8748 4.8315 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 2 6 0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 3 6 -0.02 0.13 -0.02 0.01 0.02 0.00 0.04 0.00 0.02 4 6 -0.06 0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 5 6 -0.06 -0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 6 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 -0.02 7 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 -0.12 0.04 -0.10 8 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 10 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 0.12 0.04 0.10 11 1 -0.07 0.06 -0.07 0.02 0.01 0.01 -0.03 0.00 -0.03 12 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 0.03 0.00 0.03 13 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 14 1 0.05 0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 15 6 0.27 0.03 0.32 0.05 -0.39 0.04 0.09 -0.06 0.30 16 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 -0.23 0.20 -0.07 17 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 0.23 0.20 0.07 18 6 0.27 -0.03 0.33 0.05 0.39 0.05 -0.09 -0.06 -0.30 19 1 -0.29 -0.08 -0.12 0.01 0.25 -0.13 -0.42 0.22 -0.16 20 1 -0.29 0.08 -0.12 0.01 -0.25 -0.13 0.42 0.22 0.16 21 8 -0.13 0.00 -0.16 0.31 0.00 -0.27 0.00 -0.03 0.00 22 8 -0.05 -0.05 -0.08 -0.13 0.38 0.07 0.09 -0.11 0.02 23 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 -0.09 -0.11 -0.02 19 20 21 A A A Frequencies -- 771.5567 802.3334 819.7984 Red. masses -- 5.8257 1.1456 1.2140 Frc consts -- 2.0433 0.4345 0.4807 IR Inten -- 7.5714 72.1151 0.3795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 2 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 3 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 4 6 0.02 -0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 5 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 6 6 -0.02 0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 7 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 -0.03 -0.03 -0.01 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 9 1 0.01 -0.03 0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 10 1 0.19 0.06 0.10 0.40 0.09 0.26 -0.03 0.03 -0.01 11 1 0.01 -0.01 0.07 0.33 0.06 0.32 0.05 -0.02 0.04 12 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 0.05 0.03 0.04 13 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 -0.32 0.26 0.24 14 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 -0.32 -0.26 0.24 15 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 16 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 17 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 18 6 0.25 -0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 19 1 0.23 0.22 0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 20 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 21 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5916 891.9503 971.0994 Red. masses -- 1.5089 1.1531 1.4865 Frc consts -- 0.6847 0.5405 0.8259 IR Inten -- 1.2851 13.6020 1.0247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 2 6 0.08 -0.04 -0.02 0.05 0.01 0.04 0.00 0.03 0.09 3 6 0.03 0.08 0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 4 6 0.03 -0.02 0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 5 6 -0.03 -0.02 -0.06 -0.02 0.01 0.00 0.02 0.02 0.07 6 6 -0.03 0.08 -0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 7 1 -0.51 0.18 -0.28 0.24 -0.06 0.09 -0.18 -0.01 -0.15 8 1 -0.03 -0.03 -0.11 0.04 -0.08 0.07 0.02 0.02 0.05 9 1 0.03 -0.03 0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 10 1 0.51 0.18 0.28 0.24 0.06 0.09 0.18 -0.01 0.15 11 1 0.05 -0.01 0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 12 1 -0.05 -0.01 -0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 13 1 0.14 -0.03 -0.19 0.06 -0.09 -0.02 -0.11 0.00 0.18 14 1 -0.14 -0.03 0.19 0.06 0.09 -0.02 0.11 0.00 -0.18 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 16 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 17 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 0.01 0.02 18 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 19 1 0.02 -0.07 0.02 -0.38 0.09 -0.28 0.40 -0.16 0.32 20 1 -0.02 -0.07 -0.02 -0.38 -0.09 -0.28 -0.41 -0.16 -0.32 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 976.7634 984.8308 996.8692 Red. masses -- 1.3221 1.4596 2.0533 Frc consts -- 0.7432 0.8341 1.2022 IR Inten -- 0.0545 2.7251 0.1064 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 2 6 -0.02 -0.01 -0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 3 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 4 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 5 6 -0.03 0.03 0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 6 6 0.07 0.04 0.03 0.01 0.01 0.01 0.02 0.14 0.01 7 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 0.34 0.05 0.28 8 1 0.04 -0.17 0.05 0.00 0.00 0.04 0.02 -0.11 0.18 9 1 0.04 0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 10 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 11 1 0.20 0.00 0.13 0.41 0.04 0.39 0.01 -0.11 0.11 12 1 0.20 0.00 0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 13 1 0.03 -0.15 0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 14 1 0.03 0.15 0.06 0.03 0.01 -0.04 0.08 -0.14 -0.13 15 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 16 6 0.01 0.00 0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 17 6 0.01 0.00 0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 18 6 -0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 19 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 20 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 21 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1367 1063.8757 1068.9544 Red. masses -- 1.6383 2.0734 2.1185 Frc consts -- 1.0828 1.3826 1.4262 IR Inten -- 0.0547 1.9130 19.0401 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 2 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 3 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 4 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 5 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 6 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 7 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.14 9 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.14 10 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 11 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 12 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 13 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 14 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 15 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 16 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 17 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 18 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 19 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 20 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 21 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1095.9961 1099.5025 1101.8328 Red. masses -- 1.1770 5.0697 1.6994 Frc consts -- 0.8330 3.6110 1.2155 IR Inten -- 3.1766 2.8921 9.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 3 6 -0.01 0.01 -0.02 0.01 -0.02 0.02 0.06 0.08 0.08 4 6 0.00 -0.02 0.01 0.00 0.02 -0.01 -0.02 -0.01 -0.10 5 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.01 0.10 6 6 -0.01 -0.01 -0.02 0.01 0.02 0.02 -0.06 0.08 -0.08 7 1 0.13 -0.01 -0.04 -0.15 0.00 0.08 -0.15 0.11 0.02 8 1 -0.02 0.03 0.03 0.01 0.00 0.00 0.07 -0.26 -0.12 9 1 -0.02 -0.03 0.03 0.01 0.00 -0.01 -0.07 -0.26 0.12 10 1 0.13 0.01 -0.04 -0.15 0.00 0.09 0.15 0.11 -0.02 11 1 -0.01 -0.01 -0.01 0.01 0.03 0.02 0.15 -0.36 -0.20 12 1 -0.01 0.00 -0.01 0.01 -0.03 0.02 -0.15 -0.36 0.20 13 1 0.01 0.11 -0.04 0.00 -0.10 0.04 -0.12 -0.17 0.27 14 1 0.01 -0.11 -0.05 0.00 0.10 0.04 0.12 -0.17 -0.27 15 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 0.03 0.23 -0.01 -0.19 0.04 -0.02 0.01 17 6 -0.05 -0.03 0.03 0.23 0.01 -0.19 -0.03 -0.02 -0.01 18 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 -0.01 0.00 19 1 0.32 0.56 -0.22 0.36 0.23 -0.33 -0.11 0.09 -0.14 20 1 0.32 -0.56 -0.22 0.36 -0.23 -0.33 0.11 0.09 0.14 21 8 -0.02 0.00 0.01 -0.23 0.00 0.17 0.00 0.03 0.00 22 8 0.01 -0.03 -0.01 -0.06 0.13 0.04 0.00 -0.01 0.00 23 8 0.01 0.03 -0.01 -0.06 -0.13 0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.6329 1167.5103 1182.3548 Red. masses -- 1.1601 1.1564 1.2244 Frc consts -- 0.9207 0.9287 1.0085 IR Inten -- 1.3464 3.2352 0.6747 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 2 6 0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 3 6 0.03 -0.03 0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 4 6 -0.05 0.00 0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 5 6 -0.05 0.00 0.02 0.08 0.00 0.02 0.01 0.02 -0.05 6 6 0.03 0.03 0.01 0.01 0.00 0.01 0.02 -0.04 0.04 7 1 -0.12 -0.02 0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 8 1 -0.09 0.35 0.29 0.07 -0.41 -0.08 -0.02 0.08 -0.01 9 1 -0.09 -0.35 0.30 -0.07 -0.41 0.07 -0.02 -0.08 -0.01 10 1 -0.12 0.02 0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 11 1 0.03 0.01 -0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 12 1 0.03 -0.01 -0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 13 1 0.09 0.39 -0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 14 1 0.09 -0.38 -0.29 -0.01 0.51 0.18 0.05 -0.10 -0.12 15 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 1 -0.09 -0.03 -0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 20 1 -0.09 0.03 -0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1198.6748 1203.0985 1208.2249 Red. masses -- 1.4839 1.5021 2.0158 Frc consts -- 1.2562 1.2810 1.7338 IR Inten -- 93.0014 0.8635 161.7478 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 2 6 0.00 0.02 0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 3 6 -0.01 -0.01 0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 4 6 -0.01 -0.01 -0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 5 6 0.01 -0.01 0.01 0.00 0.04 0.03 0.01 -0.01 0.01 6 6 0.01 -0.01 -0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 7 1 -0.31 -0.01 0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 8 1 0.03 -0.18 -0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 9 1 -0.03 -0.18 0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 10 1 0.31 -0.01 -0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 11 1 -0.11 0.27 0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 12 1 0.11 0.27 -0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 13 1 -0.01 -0.04 0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 14 1 0.01 -0.04 -0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 15 6 -0.05 0.07 0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 16 6 0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 17 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 18 6 0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 19 1 0.11 0.12 -0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 20 1 -0.11 0.12 0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 21 8 0.00 -0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 23 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7608 1303.9536 1335.8886 Red. masses -- 1.1072 2.6330 1.3208 Frc consts -- 1.0075 2.6377 1.3887 IR Inten -- 3.2010 0.0526 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.03 -0.06 -0.02 2 6 0.02 0.01 -0.02 0.00 -0.01 0.00 -0.03 -0.06 0.02 3 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 0.01 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 -0.01 6 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 -0.07 7 1 0.12 -0.01 -0.23 0.03 0.00 0.00 0.20 0.02 -0.31 8 1 -0.06 0.40 0.28 0.01 -0.05 -0.02 0.05 -0.23 -0.16 9 1 -0.06 -0.40 0.28 -0.01 -0.05 0.02 -0.05 -0.23 0.16 10 1 0.12 0.01 -0.23 -0.03 0.00 0.00 -0.20 0.02 0.31 11 1 0.03 -0.04 -0.04 -0.03 0.07 0.02 -0.18 0.39 0.14 12 1 0.03 0.04 -0.04 0.03 0.07 -0.02 0.18 0.39 -0.14 13 1 -0.07 -0.36 0.22 0.02 -0.03 0.00 -0.02 -0.22 0.12 14 1 -0.07 0.36 0.22 -0.02 -0.03 0.00 0.02 -0.22 -0.12 15 6 0.00 0.00 0.00 0.07 -0.03 -0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 0.16 0.01 0.00 -0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 -0.16 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 0.05 0.00 0.00 0.00 19 1 0.05 0.00 0.02 0.21 0.57 -0.21 -0.02 -0.03 0.00 20 1 0.05 0.00 0.02 -0.21 0.57 0.21 0.02 -0.03 0.00 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 -0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4688 1401.5429 1409.4538 Red. masses -- 8.1536 1.1166 3.5013 Frc consts -- 9.3014 1.2923 4.0981 IR Inten -- 220.4295 5.3846 1.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 3 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 4 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 5 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 6 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 7 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 10 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 11 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 12 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 13 1 0.10 -0.08 -0.05 0.35 -0.26 -0.19 0.07 0.19 -0.19 14 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 15 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 20 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 21 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1988 1442.4192 1470.7369 Red. masses -- 1.1212 2.2877 6.0529 Frc consts -- 1.3230 2.8044 7.7141 IR Inten -- 3.2350 2.8791 95.6507 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 -0.05 -0.02 -0.07 0.15 0.06 2 6 -0.01 0.01 0.01 -0.03 -0.05 0.02 -0.07 -0.15 0.06 3 6 0.00 0.01 0.00 -0.02 0.07 0.08 0.02 0.06 -0.18 4 6 0.01 0.04 -0.05 0.05 -0.10 -0.17 0.00 -0.01 0.06 5 6 0.01 -0.04 -0.05 -0.05 -0.10 0.17 0.00 0.01 0.06 6 6 0.00 -0.01 0.00 0.02 0.08 -0.08 0.02 -0.06 -0.18 7 1 0.00 0.01 -0.01 0.05 0.07 -0.03 0.13 0.01 0.11 8 1 0.23 -0.24 0.40 0.02 0.33 0.32 -0.02 0.11 0.08 9 1 0.23 0.24 0.40 -0.02 0.33 -0.32 -0.02 -0.11 0.08 10 1 0.00 -0.01 -0.01 -0.05 0.07 0.02 0.13 -0.01 0.11 11 1 -0.01 0.00 0.01 -0.11 0.23 0.07 0.01 0.06 0.06 12 1 -0.01 0.00 0.01 0.11 0.23 -0.07 0.01 -0.06 0.06 13 1 -0.35 0.25 0.19 0.15 0.28 -0.23 -0.04 -0.19 0.17 14 1 -0.35 -0.25 0.19 -0.15 0.28 0.23 -0.04 0.19 0.17 15 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 19 1 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.37 0.07 0.07 20 1 -0.02 0.01 0.01 0.02 0.00 0.01 -0.37 -0.07 0.07 21 8 -0.01 0.00 0.01 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 -- 1544.2498 1665.8107 1691.6968 Red. masses -- 4.5808 9.5870 8.3917 Frc consts -- 6.4361 15.6741 14.1496 IR Inten -- 1.8925 14.3519 17.1331 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.23 -0.08 -0.14 0.44 0.11 -0.25 0.19 0.23 2 6 0.09 -0.23 -0.08 -0.14 -0.44 0.12 0.25 0.18 -0.23 3 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 -0.26 -0.13 0.31 4 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 5 6 0.03 0.03 -0.08 0.00 0.02 0.02 -0.03 -0.01 0.08 6 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 7 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 8 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 9 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 10 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 11 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 12 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 13 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 14 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 15 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 17 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 19 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 20 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 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 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5800 2175.9536 2980.6522 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1386 35.9055 5.6895 IR Inten -- 632.2434 202.3535 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 9 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 14 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.39 15 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 18 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 19 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 -0.07 0.04 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 -0.11 -0.13 0.31 0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3285 3071.8704 3073.1100 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8135 5.8259 5.8517 IR Inten -- 17.0994 11.7032 4.7168 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 -0.06 0.00 -0.02 -0.02 -0.02 0.03 0.01 0.03 -0.03 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 -0.01 0.03 0.03 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 0.38 0.16 -0.13 0.52 0.19 -0.14 -0.48 -0.17 0.13 9 1 0.38 -0.16 -0.14 0.49 -0.18 -0.13 0.51 -0.18 -0.14 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 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.19 0.39 -0.29 -0.13 -0.29 -0.32 -0.14 -0.32 14 1 0.34 -0.19 0.39 -0.31 0.14 -0.31 0.30 -0.13 0.30 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 -- 3165.2142 3166.3978 3186.7391 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3682 6.4461 IR Inten -- 57.4091 4.9898 32.4972 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.03 -0.04 2 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 3 6 -0.01 -0.06 0.00 0.01 0.05 0.00 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 -0.05 0.00 0.01 -0.06 0.00 0.00 0.01 0.00 7 1 0.11 0.74 0.07 -0.10 -0.62 -0.06 -0.02 -0.11 -0.01 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 10 1 -0.09 0.63 -0.06 -0.11 0.73 -0.07 0.02 -0.11 0.01 11 1 -0.05 -0.05 0.06 -0.09 -0.08 0.10 -0.39 -0.35 0.46 12 1 0.07 -0.06 -0.08 -0.08 0.07 0.09 0.39 -0.35 -0.46 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 -- 3196.9401 3224.4396 3230.5388 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5414 6.6194 6.6844 IR Inten -- 59.2472 46.3173 82.8369 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 -0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.14 0.01 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.14 0.01 0.00 0.01 0.00 0.00 0.02 0.00 11 1 -0.39 -0.35 0.45 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.38 0.35 0.45 0.00 0.00 0.00 0.01 -0.01 -0.01 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 -0.03 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 -0.24 0.42 0.52 0.23 -0.41 -0.51 20 1 0.01 0.02 -0.02 0.23 0.41 -0.51 0.24 0.42 -0.52 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 -- 1479.186772048.945652672.10920 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00002 Z 0.00255 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04227 0.03241 Rotational constants (GHZ): 1.22009 0.88081 0.67540 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.7 (Joules/Mol) 116.27766 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.54 178.24 200.34 241.09 314.95 (Kelvin) 337.77 370.94 517.17 562.08 642.59 720.51 798.46 837.26 865.46 970.16 1004.40 1056.86 1110.10 1154.38 1179.51 1262.66 1283.32 1397.19 1405.34 1416.95 1434.27 1523.86 1530.68 1537.99 1576.89 1581.94 1585.29 1669.89 1679.78 1701.14 1724.62 1730.99 1738.36 1788.05 1876.10 1922.04 2002.01 2016.51 2027.89 2036.15 2075.32 2116.06 2221.83 2396.73 2433.97 3019.38 3130.71 4288.49 4321.11 4419.73 4421.51 4554.03 4555.73 4585.00 4599.68 4639.24 4648.02 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196245 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.305 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.279 26.395 Vibration 1 0.597 1.973 4.430 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165112D-68 -68.782223 -158.376920 Total V=0 0.281702D+17 16.449791 37.877043 Vib (Bot) 0.173545D-82 -82.760588 -190.563297 Vib (Bot) 1 0.339374D+01 0.530679 1.221933 Vib (Bot) 2 0.164812D+01 0.216990 0.499637 Vib (Bot) 3 0.146062D+01 0.164538 0.378862 Vib (Bot) 4 0.120362D+01 0.080490 0.185335 Vib (Bot) 5 0.904020D+00 -0.043822 -0.100904 Vib (Bot) 6 0.837207D+00 -0.077167 -0.177684 Vib (Bot) 7 0.754189D+00 -0.122520 -0.282112 Vib (Bot) 8 0.510102D+00 -0.292343 -0.673144 Vib (Bot) 9 0.459336D+00 -0.337870 -0.777974 Vib (Bot) 10 0.385015D+00 -0.414522 -0.954472 Vib (Bot) 11 0.327968D+00 -0.484169 -1.114840 Vib (Bot) 12 0.281436D+00 -0.550620 -1.267850 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341875 Vib (Bot) 14 0.247847D+00 -0.605816 -1.394943 Vib (V=0) 0.296091D+03 2.471425 5.690666 Vib (V=0) 1 0.393038D+01 0.594434 1.368735 Vib (V=0) 2 0.222230D+01 0.346802 0.798542 Vib (V=0) 3 0.204383D+01 0.310445 0.714826 Vib (V=0) 4 0.180334D+01 0.256078 0.589642 Vib (V=0) 5 0.153308D+01 0.185564 0.427278 Vib (V=0) 6 0.147515D+01 0.168836 0.388759 Vib (V=0) 7 0.140488D+01 0.147638 0.339949 Vib (V=0) 8 0.121429D+01 0.084321 0.194156 Vib (V=0) 9 0.117896D+01 0.071500 0.164634 Vib (V=0) 10 0.113106D+01 0.053486 0.123155 Vib (V=0) 11 0.109797D+01 0.040589 0.093459 Vib (V=0) 12 0.107377D+01 0.030909 0.071171 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105806D+01 0.024509 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008050 13.834047 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012844 -0.000091241 0.000012510 2 6 0.000013619 0.000101613 0.000033048 3 6 0.000001080 -0.000000857 -0.000001845 4 6 -0.000010393 0.000020350 0.000011176 5 6 0.000017379 0.000002703 0.000007820 6 6 0.000026556 0.000005075 -0.000043668 7 1 -0.000000260 -0.000007449 0.000000411 8 1 -0.000007074 -0.000002439 -0.000008483 9 1 -0.000002797 0.000000485 0.000000373 10 1 -0.000008251 -0.000011362 0.000018229 11 1 -0.000008454 -0.000000980 -0.000014768 12 1 -0.000001419 -0.000000634 -0.000007332 13 1 -0.000002976 -0.000000041 -0.000001429 14 1 0.000004727 -0.000003690 -0.000012129 15 6 -0.000002349 0.000019188 0.000005046 16 6 0.000030812 -0.000009673 0.000000891 17 6 0.000005340 -0.000003869 0.000036052 18 6 0.000010979 -0.000018022 0.000015988 19 1 0.000016499 0.000005184 0.000010066 20 1 0.000009198 -0.000006134 0.000006265 21 8 -0.000046936 -0.000001704 -0.000042434 22 8 -0.000010561 0.000021322 -0.000023691 23 8 -0.000021876 -0.000017823 -0.000002098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101613 RMS 0.000022572 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000082806 RMS 0.000011242 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02495 0.02720 0.03328 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04989 0.06276 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11054 0.11085 0.11591 0.12005 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25813 Eigenvalues --- 0.30816 0.31427 0.31611 0.32105 0.33619 Eigenvalues --- 0.34300 0.35234 0.35280 0.35701 0.36327 Eigenvalues --- 0.37291 0.38078 0.38874 0.39481 0.40226 Eigenvalues --- 0.40625 0.43479 0.50263 0.53251 0.60939 Eigenvalues --- 0.67511 1.17538 1.18478 Eigenvectors required to have negative eigenvalues: R8 R16 R20 D75 D77 1 0.56857 0.56810 -0.14907 -0.13627 0.13626 R4 R2 R1 D11 D5 1 -0.13103 -0.13096 0.12985 0.11396 -0.11395 Angle between quadratic step and forces= 74.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043298 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63931 0.00008 0.00000 0.00018 0.00018 2.63950 R2 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R3 2.07770 0.00001 0.00000 0.00003 0.00003 2.07773 R4 2.63508 -0.00002 0.00000 -0.00009 -0.00009 2.63499 R5 2.07772 0.00001 0.00000 0.00001 0.00001 2.07773 R6 2.81528 -0.00001 0.00000 -0.00003 -0.00003 2.81524 R7 2.08297 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R8 4.10103 0.00000 0.00000 0.00043 0.00043 4.10145 R9 2.87630 0.00001 0.00000 0.00001 0.00001 2.87632 R10 2.12412 -0.00001 0.00000 -0.00003 -0.00003 2.12409 R11 2.12818 -0.00001 0.00000 -0.00004 -0.00004 2.12815 R12 2.81516 0.00002 0.00000 0.00008 0.00008 2.81524 R13 2.12411 0.00000 0.00000 -0.00002 -0.00002 2.12409 R14 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R15 2.08292 0.00001 0.00000 0.00003 0.00003 2.08295 R16 4.10194 -0.00001 0.00000 -0.00049 -0.00049 4.10145 R17 2.81236 -0.00004 0.00000 -0.00009 -0.00009 2.81227 R18 2.66384 -0.00002 0.00000 -0.00001 -0.00001 2.66382 R19 2.30649 -0.00002 0.00000 -0.00002 -0.00002 2.30648 R20 2.66474 0.00001 0.00000 -0.00002 -0.00002 2.66472 R21 2.06471 -0.00001 0.00000 -0.00004 -0.00004 2.06467 R22 2.81228 -0.00004 0.00000 -0.00001 -0.00001 2.81227 R23 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R24 2.66388 -0.00002 0.00000 -0.00006 -0.00006 2.66382 R25 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 A1 2.06157 -0.00002 0.00000 -0.00005 -0.00005 2.06152 A2 2.10138 0.00000 0.00000 -0.00009 -0.00009 2.10129 A3 2.10768 0.00001 0.00000 0.00012 0.00012 2.10780 A4 2.06150 0.00000 0.00000 0.00002 0.00002 2.06152 A5 2.10139 -0.00001 0.00000 -0.00010 -0.00010 2.10129 A6 2.10772 0.00000 0.00000 0.00007 0.00007 2.10780 A7 2.08911 0.00000 0.00000 -0.00004 -0.00004 2.08907 A8 2.10276 0.00000 0.00000 0.00005 0.00005 2.10281 A9 1.61853 0.00001 0.00000 -0.00001 -0.00001 1.61852 A10 2.02206 0.00000 0.00000 0.00003 0.00003 2.02209 A11 1.74188 -0.00001 0.00000 -0.00004 -0.00004 1.74184 A12 1.70268 0.00000 0.00000 -0.00005 -0.00005 1.70263 A13 1.98129 0.00001 0.00000 -0.00004 -0.00004 1.98125 A14 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A15 1.87303 0.00000 0.00000 -0.00003 -0.00003 1.87300 A16 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A17 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A18 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A19 1.98121 0.00001 0.00000 0.00005 0.00005 1.98125 A20 1.92029 0.00000 0.00000 0.00002 0.00002 1.92031 A21 1.90518 0.00000 0.00000 -0.00004 -0.00004 1.90514 A22 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A23 1.87306 0.00000 0.00000 -0.00006 -0.00006 1.87300 A24 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A25 2.08910 -0.00001 0.00000 -0.00004 -0.00004 2.08907 A26 2.10278 0.00000 0.00000 0.00003 0.00003 2.10281 A27 1.61836 0.00001 0.00000 0.00016 0.00016 1.61852 A28 2.02227 0.00000 0.00000 -0.00018 -0.00018 2.02209 A29 1.74181 -0.00001 0.00000 0.00003 0.00003 1.74184 A30 1.70235 0.00001 0.00000 0.00029 0.00029 1.70264 A31 1.90336 -0.00002 0.00000 -0.00006 -0.00006 1.90330 A32 2.35355 0.00000 0.00000 0.00002 0.00002 2.35357 A33 2.02627 0.00002 0.00000 0.00004 0.00004 2.02631 A34 1.73840 -0.00002 0.00000 -0.00024 -0.00024 1.73816 A35 1.87509 0.00001 0.00000 0.00007 0.00007 1.87516 A36 1.56435 0.00000 0.00000 -0.00012 -0.00012 1.56423 A37 1.86721 0.00001 0.00000 0.00005 0.00005 1.86726 A38 2.10164 -0.00001 0.00000 -0.00009 -0.00009 2.10155 A39 2.19861 0.00001 0.00000 0.00017 0.00017 2.19878 A40 1.87521 0.00000 0.00000 -0.00005 -0.00005 1.87516 A41 1.73808 0.00000 0.00000 0.00008 0.00008 1.73816 A42 1.56402 0.00000 0.00000 0.00021 0.00021 1.56423 A43 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A44 2.19872 0.00000 0.00000 0.00006 0.00006 2.19878 A45 2.10173 -0.00001 0.00000 -0.00018 -0.00018 2.10155 A46 1.90334 -0.00002 0.00000 -0.00005 -0.00005 1.90330 A47 2.35363 0.00000 0.00000 -0.00005 -0.00005 2.35357 A48 2.02621 0.00002 0.00000 0.00010 0.00010 2.02631 A49 1.88344 0.00003 0.00000 0.00007 0.00007 1.88351 D1 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D2 2.97346 -0.00001 0.00000 -0.00034 -0.00034 2.97312 D3 -2.97303 0.00000 0.00000 -0.00009 -0.00009 -2.97312 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 0.59955 0.00000 0.00000 0.00013 0.00013 0.59968 D6 -2.94860 -0.00001 0.00000 -0.00044 -0.00044 -2.94904 D7 -1.19642 0.00001 0.00000 0.00000 0.00000 -1.19642 D8 -2.71098 0.00000 0.00000 -0.00006 -0.00006 -2.71104 D9 0.02405 -0.00001 0.00000 -0.00063 -0.00063 0.02342 D10 1.77623 0.00000 0.00000 -0.00018 -0.00018 1.77605 D11 -0.59963 0.00000 0.00000 -0.00004 -0.00004 -0.59968 D12 2.94920 0.00000 0.00000 -0.00016 -0.00016 2.94904 D13 1.19653 -0.00001 0.00000 -0.00011 -0.00011 1.19642 D14 2.71099 0.00000 0.00000 0.00005 0.00005 2.71104 D15 -0.02336 0.00000 0.00000 -0.00006 -0.00006 -0.02342 D16 -1.77603 0.00000 0.00000 -0.00001 -0.00001 -1.77605 D17 0.57341 0.00001 0.00000 0.00044 0.00044 0.57385 D18 2.73688 0.00000 0.00000 0.00041 0.00041 2.73730 D19 -1.53320 0.00000 0.00000 0.00046 0.00046 -1.53274 D20 -2.95724 0.00000 0.00000 0.00055 0.00055 -2.95669 D21 -0.79377 0.00000 0.00000 0.00053 0.00053 -0.79324 D22 1.21933 0.00000 0.00000 0.00057 0.00057 1.21991 D23 -1.15228 0.00000 0.00000 0.00048 0.00048 -1.15180 D24 1.01119 0.00000 0.00000 0.00046 0.00046 1.01165 D25 3.02429 0.00000 0.00000 0.00050 0.00050 3.02479 D26 -2.97943 -0.00001 0.00000 0.00033 0.00033 -2.97911 D27 -1.03646 -0.00001 0.00000 0.00031 0.00031 -1.03615 D28 1.19500 0.00000 0.00000 0.00046 0.00046 1.19547 D29 -0.87161 0.00000 0.00000 0.00028 0.00028 -0.87134 D30 1.07136 0.00000 0.00000 0.00026 0.00026 1.07162 D31 -2.98036 0.00001 0.00000 0.00041 0.00041 -2.97995 D32 1.18775 0.00000 0.00000 0.00028 0.00028 1.18804 D33 3.13072 0.00000 0.00000 0.00027 0.00027 3.13099 D34 -0.92100 0.00001 0.00000 0.00042 0.00042 -0.92058 D35 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D36 2.16597 0.00000 0.00000 -0.00043 -0.00043 2.16554 D37 -2.08795 0.00000 0.00000 -0.00043 -0.00043 -2.08838 D38 -2.16507 0.00000 0.00000 -0.00046 -0.00046 -2.16554 D39 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D40 2.02966 0.00000 0.00000 -0.00040 -0.00040 2.02927 D41 2.08893 0.00000 0.00000 -0.00055 -0.00055 2.08838 D42 -2.02878 0.00000 0.00000 -0.00049 -0.00049 -2.02927 D43 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D44 -0.57411 0.00000 0.00000 0.00026 0.00026 -0.57385 D45 2.95593 0.00000 0.00000 0.00075 0.00075 2.95669 D46 1.15134 0.00000 0.00000 0.00046 0.00046 1.15180 D47 -2.73749 0.00000 0.00000 0.00019 0.00019 -2.73730 D48 0.79255 0.00000 0.00000 0.00069 0.00069 0.79324 D49 -1.01204 0.00000 0.00000 0.00039 0.00039 -1.01165 D50 1.53254 0.00000 0.00000 0.00020 0.00020 1.53274 D51 -1.22060 0.00000 0.00000 0.00070 0.00070 -1.21990 D52 -3.02519 0.00000 0.00000 0.00040 0.00040 -3.02479 D53 1.03588 0.00000 0.00000 0.00028 0.00028 1.03615 D54 2.97882 0.00000 0.00000 0.00028 0.00028 2.97911 D55 -1.19562 -0.00001 0.00000 0.00015 0.00015 -1.19547 D56 -1.07189 0.00001 0.00000 0.00027 0.00027 -1.07162 D57 0.87106 0.00001 0.00000 0.00028 0.00028 0.87134 D58 2.97980 0.00000 0.00000 0.00014 0.00014 2.97995 D59 -3.13137 0.00001 0.00000 0.00038 0.00038 -3.13099 D60 -1.18842 0.00001 0.00000 0.00038 0.00038 -1.18804 D61 0.92032 0.00000 0.00000 0.00025 0.00025 0.92058 D62 1.93865 0.00001 0.00000 0.00059 0.00059 1.93924 D63 -0.01051 0.00001 0.00000 0.00059 0.00059 -0.00992 D64 -2.68187 0.00000 0.00000 0.00028 0.00028 -2.68159 D65 -1.20606 0.00001 0.00000 0.00079 0.00079 -1.20527 D66 3.12796 0.00001 0.00000 0.00079 0.00079 3.12875 D67 0.45660 0.00000 0.00000 0.00049 0.00049 0.45709 D68 0.01642 0.00000 0.00000 -0.00029 -0.00029 0.01613 D69 -3.12270 0.00000 0.00000 -0.00045 -0.00045 -3.12316 D70 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D71 -1.85265 0.00000 0.00000 -0.00041 -0.00041 -1.85306 D72 1.79224 0.00001 0.00000 -0.00008 -0.00008 1.79216 D73 1.85362 -0.00001 0.00000 -0.00056 -0.00056 1.85306 D74 0.00062 -0.00001 0.00000 -0.00062 -0.00062 0.00000 D75 -2.63768 0.00000 0.00000 -0.00030 -0.00030 -2.63797 D76 -1.79183 -0.00001 0.00000 -0.00033 -0.00033 -1.79216 D77 2.63836 -0.00001 0.00000 -0.00039 -0.00039 2.63797 D78 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D79 -1.93974 0.00000 0.00000 0.00050 0.00050 -1.93924 D80 1.20445 0.00001 0.00000 0.00082 0.00082 1.20527 D81 0.00945 0.00001 0.00000 0.00047 0.00047 0.00992 D82 -3.12954 0.00001 0.00000 0.00079 0.00079 -3.12875 D83 2.68134 0.00000 0.00000 0.00024 0.00024 2.68159 D84 -0.45765 0.00000 0.00000 0.00056 0.00056 -0.45709 D85 -0.01603 0.00000 0.00000 -0.00010 -0.00010 -0.01613 D86 3.12351 0.00000 0.00000 -0.00035 -0.00035 3.12316 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:22:44 2013.