Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3232. 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 20-Mar-2014 ****************************************** %chk=H:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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=1,135=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.99391 -0.6718 1.45766 C 1.32832 -1.40114 0.27223 C 1.07392 1.28971 0.08996 C 0.99407 0.67214 1.45749 H 0.94759 -1.3151 2.34089 H 0.94788 1.3156 2.34062 C -0.35739 -0.66288 -0.93332 H -0.2813 -1.07059 -1.97511 C -0.61198 0.55139 -1.11528 H -0.53598 0.95907 -2.15708 H 1.06489 2.40714 0.12852 H 1.31909 -2.51856 0.31101 C 2.35395 0.76307 -0.57802 H 2.41629 1.15324 -1.62523 H 3.24185 1.15125 -0.01795 C 2.35407 -0.76331 -0.57756 H 2.41702 -1.15414 -1.62446 H 3.24174 -1.15102 -0.01677 C -1.54482 -1.18245 -0.12034 C -1.53958 1.20284 -0.08764 O -2.09296 -2.2492 0.10214 O -2.08766 2.26957 0.135 O -2.20508 0.00001 0.10803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4314 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3439 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0937 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4769 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5026 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.2 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5369 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0937 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1213 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.2539 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.53 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1213 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.53 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5264 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2198 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3734 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3885 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.623 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.2713 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.0377 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.9589 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.5898 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.754 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.3676 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.126 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 117.213 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.6585 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2666 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.3967 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.3705 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.5668 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.3569 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.2745 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.0331 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6916 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5789 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 124.0587 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.926 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 103.3591 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 115.0157 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.3818 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 95.1578 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.5749 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 87.3486 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 118.2382 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 115.9726 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.6854 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.4866 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 108.9276 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 110.0354 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6438 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4187 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.28 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 115.5947 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 115.2435 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 96.4847 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4203 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.28 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6431 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 137.9578 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 99.7344 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 120.4359 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 140.1184 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 90.9389 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 121.0972 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 119.4704 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -63.0098 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 179.8988 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 34.332 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 128.1172 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 11.0259 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -134.5409 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 12.4172 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -167.2416 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.6581 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.916 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.4742 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -61.3645 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.5815 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9767 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 62.1379 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.4724 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.9693 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -176.8081 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.5743 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -163.3847 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 83.6088 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 65.9297 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -64.8807 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.8872 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.6363 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 50.5533 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -62.4532 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.2563 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.0614 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.6181 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.6996 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6525 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.0298 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.4949 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -176.927 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 61.3548 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.9992 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.5687 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -62.1494 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.953 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.4791 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 176.8028 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.5712 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -65.962 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 55.0404 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.2764 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.7433 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.2543 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -60.139 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.3278 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.3302 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0124 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 115.5004 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -89.5468 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -125.1766 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -9.6886 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 145.2642 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 114.1874 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -130.3246 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 24.6282 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -73.2179 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 123.4985 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 44.6025 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -118.6811 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 157.1144 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -6.1691 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) 88.7784 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -125.6103 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) -176.7741 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) -31.1628 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) -22.477 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 123.1343 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -12.0681 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 121.0033 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -120.1576 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -133.0413 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0301 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8693 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 108.1196 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.809 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0302 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) -16.1489 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 176.7604 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) 26.6834 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -178.3365 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.993911 -0.671798 1.457657 2 6 0 1.328323 -1.401137 0.272227 3 6 0 1.073925 1.289712 0.089961 4 6 0 0.994066 0.672144 1.457492 5 1 0 0.947594 -1.315098 2.340885 6 1 0 0.947884 1.315604 2.340620 7 6 0 -0.357388 -0.662876 -0.933322 8 1 0 -0.281299 -1.070589 -1.975113 9 6 0 -0.611977 0.551389 -1.115284 10 1 0 -0.535980 0.959070 -2.157077 11 1 0 1.064887 2.407138 0.128522 12 1 0 1.319091 -2.518557 0.311014 13 6 0 2.353952 0.763067 -0.578024 14 1 0 2.416293 1.153240 -1.625231 15 1 0 3.241853 1.151250 -0.017946 16 6 0 2.354068 -0.763314 -0.577557 17 1 0 2.417017 -1.154140 -1.624465 18 1 0 3.241744 -1.151025 -0.016766 19 6 0 -1.544821 -1.182451 -0.120336 20 6 0 -1.539579 1.202845 -0.087637 21 8 0 -2.092964 -2.249203 0.102140 22 8 0 -2.087663 2.269573 0.134998 23 8 0 -2.205084 0.000015 0.108032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431437 0.000000 3 C 2.392596 2.708987 0.000000 4 C 1.343942 2.411447 1.502634 0.000000 5 H 1.093651 2.105161 3.444947 2.175241 0.000000 6 H 2.175203 3.435647 2.254335 1.093659 2.630703 7 C 2.746429 2.200000 2.628377 3.053637 3.584523 8 H 3.683627 2.784005 3.416458 4.055422 4.494196 9 C 3.270335 3.082582 2.200000 3.035315 4.226245 10 H 4.250482 3.866228 2.783935 3.935540 5.253998 11 H 3.354323 3.820080 1.118127 2.186637 4.331669 12 H 2.197966 1.118132 3.822550 3.405970 2.388871 13 C 2.837701 2.541382 1.536890 2.449670 3.849240 14 H 3.854624 3.362866 2.182306 3.428901 4.896922 15 H 3.248715 3.203198 2.175024 2.731118 4.112248 16 C 2.449592 1.476856 2.509833 2.837529 3.286326 17 H 3.428901 2.200841 3.273464 3.854681 4.231916 18 H 2.730629 1.951218 3.266195 3.247990 3.293716 19 C 3.032489 2.908073 3.607443 3.517813 3.505330 20 C 3.510098 3.890384 2.620971 3.014701 4.292294 21 O 3.722154 3.528931 4.749027 4.461054 3.889669 22 O 4.460627 5.016165 3.310256 3.714543 5.189277 23 O 3.536437 3.804622 3.523570 3.536575 4.080997 6 7 8 9 10 6 H 0.000000 7 C 4.041883 0.000000 8 H 5.082358 1.121315 0.000000 9 C 3.867876 1.253940 1.865333 0.000000 10 H 4.749552 2.039652 2.053653 1.121298 0.000000 11 H 2.469517 3.546176 4.281598 2.793336 3.143825 12 H 4.354066 2.793297 3.143920 3.897168 4.650446 13 C 3.286459 3.083978 3.501243 3.021620 3.299020 14 H 4.232087 3.386787 3.513522 3.129327 3.006073 15 H 3.294259 4.133220 4.602138 4.051665 4.345669 16 C 3.849028 2.736540 2.998790 3.288619 3.716701 17 H 4.896927 2.901094 2.722287 3.513246 3.670085 18 H 4.111365 3.745947 4.031554 4.353863 4.827487 19 C 4.302343 1.530000 2.247042 2.205974 3.122849 20 C 3.478019 2.365095 3.211594 1.530000 2.312838 21 O 5.192822 2.569209 2.997705 3.393930 4.221525 22 O 3.871611 3.568532 4.344215 2.587086 3.062474 23 O 4.081229 2.222121 3.030945 2.082908 2.972610 11 12 13 14 15 11 H 0.000000 12 H 4.935626 0.000000 13 C 2.205418 3.553925 0.000000 14 H 2.544447 4.293599 1.119269 0.000000 15 H 2.517517 4.156046 1.119260 1.806909 0.000000 16 C 3.494610 2.222975 1.526381 2.185102 2.183319 17 H 4.193318 2.610202 2.185108 2.307380 2.928494 18 H 4.173768 2.382054 2.183331 2.928850 2.302275 19 C 4.444958 3.189551 4.381204 4.838448 5.326246 20 C 2.877549 4.709538 3.948857 4.244476 4.782218 21 O 5.626209 3.429037 5.414006 5.907100 6.327541 22 O 3.155556 5.879043 4.744039 4.962885 5.447732 23 O 4.060464 4.336382 4.673086 5.068654 5.568692 16 17 18 19 20 16 C 0.000000 17 H 1.119251 0.000000 18 H 1.119275 1.806898 0.000000 19 C 3.947919 4.237849 4.787789 0.000000 20 C 4.389338 4.855087 5.329801 2.385526 0.000000 21 O 4.737716 4.951793 5.447866 1.219802 3.501269 22 O 5.425414 5.925341 6.334517 3.503761 1.219783 23 O 4.673175 5.069264 5.568519 1.373435 1.388518 21 22 23 21 O 0.000000 22 O 4.518899 0.000000 23 O 2.252018 2.272754 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 -1.118970 0.626606 1.429573 2 6 0 -1.457498 1.328215 0.228675 3 6 0 -1.082330 -1.350706 0.082945 4 6 0 -1.060735 -0.715987 1.444772 5 1 0 -1.120896 1.280508 2.306204 6 1 0 -1.006892 -1.347555 2.336014 7 6 0 0.285878 0.651758 -0.930224 8 1 0 0.216042 1.044852 -1.978053 9 6 0 0.597081 -0.552059 -1.092531 10 1 0 0.562760 -0.973532 -2.131036 11 1 0 -1.025642 -2.466206 0.134473 12 1 0 -1.497710 2.445316 0.254879 13 6 0 -2.368384 -0.887497 -0.619573 14 1 0 -2.389702 -1.290939 -1.663385 15 1 0 -3.251184 -1.308231 -0.075157 16 6 0 -2.434822 0.637343 -0.636563 17 1 0 -2.490683 1.014088 -1.689020 18 1 0 -3.351121 0.991736 -0.100301 19 6 0 1.430675 1.231181 -0.096792 20 6 0 1.528315 -1.151594 -0.036945 21 8 0 1.926715 2.323130 0.125715 22 8 0 2.116978 -2.190973 0.210115 23 8 0 2.136278 0.081143 0.159840 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371667 0.8175713 0.6281566 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 464.8942678866 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) = 0.119509133389 A.U. after 17 cycles NFock= 16 Conv=0.90D-08 -V/T= 1.0025 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 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= 69 RMS=1.32D-02 Max=1.18D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.05D-03 Max=3.58D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.54D-04 Max=8.25D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.52D-04 Max=1.92D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.10D-05 Max=6.53D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.04D-05 Max=1.18D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.80D-06 Max=2.80D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=6.30D-07 Max=6.58D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=1.13D-07 Max=1.89D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 15 RMS=2.30D-08 Max=2.16D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.86D-09 Max=5.68D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. 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 -- -1.57509 -1.45061 -1.44091 -1.38622 -1.26152 Alpha occ. eigenvalues -- -1.18071 -1.15254 -0.98176 -0.86774 -0.86381 Alpha occ. eigenvalues -- -0.81848 -0.80678 -0.68174 -0.66679 -0.65085 Alpha occ. eigenvalues -- -0.64652 -0.63444 -0.60133 -0.56782 -0.55655 Alpha occ. eigenvalues -- -0.54669 -0.54070 -0.53122 -0.52295 -0.51304 Alpha occ. eigenvalues -- -0.47290 -0.46969 -0.45230 -0.44575 -0.44017 Alpha occ. eigenvalues -- -0.41977 -0.41345 -0.38074 -0.32256 Alpha virt. eigenvalues -- -0.03455 -0.01736 0.01186 0.04539 0.05760 Alpha virt. eigenvalues -- 0.06892 0.09053 0.10971 0.11467 0.11976 Alpha virt. eigenvalues -- 0.12084 0.12933 0.13321 0.13589 0.14816 Alpha virt. eigenvalues -- 0.14947 0.15001 0.15379 0.15818 0.15997 Alpha virt. eigenvalues -- 0.16113 0.17089 0.17245 0.18256 0.19488 Alpha virt. eigenvalues -- 0.21826 0.22737 0.23585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174513 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.029746 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150211 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136182 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861607 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848333 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.224453 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854848 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.838272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880446 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856283 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.130842 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.911187 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906030 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.145856 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.897969 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915613 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.639322 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.620053 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.256526 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.238661 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.329565 Mulliken charges: 1 1 C -0.174513 2 C -0.029746 3 C -0.150211 4 C -0.136182 5 H 0.138393 6 H 0.151667 7 C -0.224453 8 H 0.145152 9 C -0.153481 10 H 0.161728 11 H 0.119554 12 H 0.143717 13 C -0.130842 14 H 0.088813 15 H 0.093970 16 C -0.145856 17 H 0.102031 18 H 0.084387 19 C 0.360678 20 C 0.379947 21 O -0.256526 22 O -0.238661 23 O -0.329565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036119 2 C 0.113970 3 C -0.030658 4 C 0.015485 7 C -0.079301 9 C 0.008247 13 C 0.051941 16 C 0.040561 19 C 0.360678 20 C 0.379947 21 O -0.256526 22 O -0.238661 23 O -0.329565 APT charges: 1 1 C -0.174513 2 C -0.029746 3 C -0.150211 4 C -0.136182 5 H 0.138393 6 H 0.151667 7 C -0.224453 8 H 0.145152 9 C -0.153481 10 H 0.161728 11 H 0.119554 12 H 0.143717 13 C -0.130842 14 H 0.088813 15 H 0.093970 16 C -0.145856 17 H 0.102031 18 H 0.084387 19 C 0.360678 20 C 0.379947 21 O -0.256526 22 O -0.238661 23 O -0.329565 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036119 2 C 0.113970 3 C -0.030658 4 C 0.015485 7 C -0.079301 9 C 0.008247 13 C 0.051941 16 C 0.040561 19 C 0.360678 20 C 0.379947 21 O -0.256526 22 O -0.238661 23 O -0.329565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8034 Y= -0.1328 Z= -1.5784 Tot= 6.0157 N-N= 4.648942678866D+02 E-N=-8.320191101085D+02 KE=-4.700212013392D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.578 -6.299 121.628 -10.870 0.197 72.844 Calling FoFJK, ICntrl= 100147 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 0.021119088 -0.049937062 -0.004410428 2 6 -0.032367210 0.019412296 -0.004518169 3 6 0.042912025 -0.004563902 0.053642045 4 6 -0.010451108 0.049039626 -0.063895304 5 1 -0.011110925 0.002926869 0.010623143 6 1 -0.009649885 -0.000250786 0.000024012 7 6 0.020090962 -0.262632282 0.009947610 8 1 0.019234209 -0.033286741 0.012047547 9 6 0.054717091 0.305852055 -0.018604277 10 1 0.004986423 0.016857419 0.016564510 11 1 -0.012896074 -0.010207802 -0.009718277 12 1 -0.008533498 0.012221452 -0.006763612 13 6 -0.038465343 -0.005457041 -0.006418153 14 1 0.000089392 -0.000656743 0.000065909 15 1 -0.001058219 0.000808501 0.001193972 16 6 0.012084520 0.000600665 -0.002736250 17 1 -0.005307446 -0.000944583 0.001454964 18 1 0.019162527 0.003230904 -0.005102071 19 6 0.029533937 -0.010754049 -0.022619315 20 6 -0.002109706 -0.027846578 -0.075566847 21 8 0.005503745 0.012542929 0.005442812 22 8 0.014867544 -0.017414661 0.011430848 23 8 -0.112352048 0.000459514 0.097915330 ------------------------------------------------------------------- Cartesian Forces: Max 0.305852055 RMS 0.056272807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.211498614 RMS 0.024224795 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08629 0.00082 0.00217 0.00523 0.01121 Eigenvalues --- 0.01179 0.01219 0.01371 0.01499 0.01718 Eigenvalues --- 0.02020 0.02122 0.02481 0.02617 0.02958 Eigenvalues --- 0.03201 0.03368 0.03507 0.03805 0.03914 Eigenvalues --- 0.04080 0.04274 0.04342 0.04970 0.05276 Eigenvalues --- 0.06276 0.06475 0.06881 0.07295 0.08250 Eigenvalues --- 0.08416 0.09092 0.09927 0.10149 0.11188 Eigenvalues --- 0.11343 0.13269 0.13524 0.16657 0.26186 Eigenvalues --- 0.27443 0.29610 0.30807 0.31299 0.32107 Eigenvalues --- 0.32265 0.32365 0.32776 0.33386 0.34020 Eigenvalues --- 0.34353 0.36335 0.36435 0.37782 0.39375 Eigenvalues --- 0.41085 0.43574 0.49724 0.56511 0.66543 Eigenvalues --- 0.93090 1.13187 1.15628 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R1 D55 1 0.59662 0.58115 -0.15409 -0.12630 0.12019 D58 D20 D60 D3 D6 1 0.11786 0.10526 -0.10470 -0.10113 -0.09987 RFO step: Lambda0=1.406967737D-02 Lambda=-1.50351930D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.560 Iteration 1 RMS(Cart)= 0.03134394 RMS(Int)= 0.00134189 Iteration 2 RMS(Cart)= 0.00125528 RMS(Int)= 0.00049026 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00049026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70502 -0.01147 0.00000 -0.04203 -0.04177 2.66325 R2 2.53968 0.03568 0.00000 0.04543 0.04537 2.58505 R3 2.06670 0.00733 0.00000 0.00656 0.00656 2.07326 R4 4.15740 -0.04777 0.00000 0.08105 0.08166 4.23906 R5 2.11296 -0.01238 0.00000 -0.01370 -0.01370 2.09926 R6 2.79085 0.02648 0.00000 0.01460 0.01451 2.80536 R7 2.83957 -0.05146 0.00000 -0.10635 -0.10676 2.73281 R8 4.15740 -0.02165 0.00000 0.09081 0.09015 4.24755 R9 2.11295 -0.01043 0.00000 -0.00989 -0.00989 2.10307 R10 2.90430 -0.01542 0.00000 -0.02855 -0.02837 2.87593 R11 2.06672 0.00028 0.00000 0.00417 0.00417 2.07088 R12 2.11898 0.00222 0.00000 -0.01300 -0.01300 2.10597 R13 2.36960 0.21150 0.00000 0.09599 0.09586 2.46547 R14 2.89128 0.01808 0.00000 -0.01726 -0.01759 2.87369 R15 2.11895 -0.00892 0.00000 -0.02081 -0.02081 2.09814 R16 2.89128 -0.01302 0.00000 -0.03085 -0.03066 2.86062 R17 2.11511 -0.00029 0.00000 -0.00001 -0.00001 2.11510 R18 2.11509 0.00004 0.00000 0.00272 0.00272 2.11781 R19 2.88444 0.01916 0.00000 0.00448 0.00461 2.88905 R20 2.11508 -0.00133 0.00000 -0.00267 -0.00267 2.11241 R21 2.11512 0.01152 0.00000 0.01121 0.01121 2.12633 R22 2.30509 -0.01245 0.00000 -0.00311 -0.00311 2.30198 R23 2.59542 0.06428 0.00000 0.02914 0.02918 2.62460 R24 2.30506 -0.01982 0.00000 -0.00495 -0.00495 2.30011 R25 2.62392 0.06334 0.00000 0.02967 0.02997 2.65389 A1 2.10527 -0.00507 0.00000 -0.00778 -0.00809 2.09718 A2 1.95950 0.01378 0.00000 0.03936 0.03951 1.99902 A3 2.19977 -0.00819 0.00000 -0.02723 -0.02735 2.17243 A4 1.67480 0.00943 0.00000 -0.00072 -0.00007 1.67473 A5 2.06978 -0.00027 0.00000 0.00004 -0.00047 2.06931 A6 2.00283 -0.00641 0.00000 0.02160 0.02098 2.02382 A7 1.92628 -0.01260 0.00000 -0.02390 -0.02416 1.90211 A8 1.64281 -0.00242 0.00000 -0.02118 -0.02118 1.62163 A9 2.04575 0.00974 0.00000 0.00722 0.00688 2.05263 A10 1.89645 0.00931 0.00000 -0.00862 -0.00800 1.88845 A11 1.95942 -0.00032 0.00000 0.01426 0.01282 1.97224 A12 1.87443 0.00021 0.00000 0.04433 0.04351 1.91793 A13 1.92633 -0.01675 0.00000 -0.03538 -0.03483 1.89150 A14 1.85994 -0.00771 0.00000 -0.04333 -0.04340 1.81655 A15 1.94354 0.01531 0.00000 0.02701 0.02519 1.96873 A16 1.99447 0.02310 0.00000 0.02605 0.02530 2.01977 A17 2.19969 -0.01215 0.00000 -0.03056 -0.03020 2.16949 A18 2.08901 -0.01096 0.00000 0.00455 0.00492 2.09393 A19 1.91251 -0.01652 0.00000 -0.04338 -0.04236 1.87016 A20 2.16523 -0.03105 0.00000 -0.04188 -0.04156 2.12367 A21 1.76149 0.02132 0.00000 -0.01798 -0.01792 1.74357 A22 1.80396 0.03349 0.00000 0.06391 0.06250 1.86646 A23 2.00740 0.00595 0.00000 0.03217 0.03037 2.03777 A24 1.82181 -0.01374 0.00000 0.01185 0.01025 1.83205 A25 1.66082 -0.00419 0.00000 0.00578 0.00538 1.66620 A26 1.91244 -0.01001 0.00000 -0.02604 -0.02609 1.88636 A27 1.52452 0.02336 0.00000 0.00381 0.00430 1.52882 A28 2.06365 0.02193 0.00000 0.03204 0.03226 2.09591 A29 2.02410 -0.03930 0.00000 -0.04673 -0.04670 1.97741 A30 2.10636 0.01035 0.00000 0.01840 0.01839 2.12475 A31 1.91090 -0.00650 0.00000 0.00166 0.00171 1.91261 A32 1.90114 -0.00497 0.00000 -0.01182 -0.01158 1.88957 A33 1.92048 0.01771 0.00000 0.01777 0.01709 1.93757 A34 1.87874 0.00312 0.00000 0.00175 0.00166 1.88040 A35 1.92717 0.00459 0.00000 0.00513 0.00508 1.93225 A36 1.92475 -0.01448 0.00000 -0.01507 -0.01471 1.91004 A37 2.01751 -0.00735 0.00000 -0.00911 -0.00994 2.00757 A38 2.01138 -0.00342 0.00000 -0.00911 -0.00878 2.00260 A39 1.68398 0.01435 0.00000 0.02766 0.02789 1.71186 A40 1.92720 0.01050 0.00000 0.01508 0.01531 1.94251 A41 1.92475 -0.01234 0.00000 -0.02037 -0.02007 1.90468 A42 1.87873 -0.00270 0.00000 -0.00502 -0.00505 1.87367 A43 2.40782 -0.01277 0.00000 -0.01720 -0.01750 2.39032 A44 1.74069 0.04540 0.00000 0.05018 0.05001 1.79070 A45 2.10200 -0.02850 0.00000 -0.02467 -0.02479 2.07722 A46 2.44553 -0.01335 0.00000 -0.01259 -0.01356 2.43197 A47 1.58718 0.06222 0.00000 0.08354 0.08411 1.67130 A48 2.11355 -0.03583 0.00000 -0.03892 -0.04025 2.07329 A49 2.08515 -0.04357 0.00000 -0.07371 -0.07282 2.01233 D1 -1.09973 -0.00620 0.00000 -0.01296 -0.01320 -1.11292 D2 3.13983 0.00282 0.00000 0.01632 0.01608 -3.12728 D3 0.59921 -0.00545 0.00000 -0.03333 -0.03353 0.56568 D4 2.23607 -0.00804 0.00000 -0.03244 -0.03289 2.20317 D5 0.19244 0.00099 0.00000 -0.00316 -0.00362 0.18882 D6 -2.34818 -0.00728 0.00000 -0.05281 -0.05323 -2.40141 D7 0.21672 -0.00419 0.00000 -0.01580 -0.01592 0.20080 D8 -2.91892 -0.00220 0.00000 -0.02380 -0.02357 -2.94248 D9 3.13563 0.00055 0.00000 0.01477 0.01399 -3.13357 D10 -0.00001 0.00254 0.00000 0.00677 0.00634 0.00633 D11 3.08777 0.00183 0.00000 0.02272 0.02302 3.11078 D12 0.95075 -0.00423 0.00000 0.00853 0.00835 0.95910 D13 -1.07101 0.01276 0.00000 0.03072 0.03051 -1.04050 D14 -1.03989 0.00170 0.00000 0.01354 0.01378 -1.02612 D15 3.10628 -0.00436 0.00000 -0.00066 -0.00089 3.10539 D16 1.08451 0.01263 0.00000 0.02153 0.02127 1.10578 D17 1.07290 0.00747 0.00000 0.00410 0.00487 1.07777 D18 -1.06412 0.00141 0.00000 -0.01010 -0.00980 -1.07391 D19 -3.08588 0.01840 0.00000 0.01209 0.01237 -3.07352 D20 -0.56853 0.00808 0.00000 0.03671 0.03659 -0.53194 D21 -2.85160 0.00331 0.00000 0.03273 0.03273 -2.81887 D22 1.45925 -0.00051 0.00000 0.02596 0.02587 1.48512 D23 1.15069 0.01649 0.00000 0.02887 0.02894 1.17963 D24 -1.13238 0.01172 0.00000 0.02489 0.02508 -1.10730 D25 -3.10472 0.00790 0.00000 0.01812 0.01821 -3.08650 D26 -3.11779 0.00344 0.00000 -0.00954 -0.00981 -3.12760 D27 0.88232 -0.00133 0.00000 -0.01352 -0.01367 0.86865 D28 -1.09001 -0.00516 0.00000 -0.02029 -0.02053 -1.11055 D29 0.99931 0.01133 0.00000 0.02565 0.02542 1.02473 D30 -2.14783 0.00947 0.00000 0.03296 0.03258 -2.11525 D31 3.13493 -0.00357 0.00000 -0.01576 -0.01573 3.11920 D32 -0.01221 -0.00544 0.00000 -0.00845 -0.00857 -0.02078 D33 -1.00623 0.01556 0.00000 0.05767 0.05813 -0.94810 D34 2.12982 0.01369 0.00000 0.06498 0.06528 2.19511 D35 -0.95112 0.00804 0.00000 0.00166 0.00176 -0.94936 D36 -3.08796 -0.01101 0.00000 -0.02807 -0.02779 -3.11575 D37 1.07084 -0.02957 0.00000 -0.04501 -0.04482 1.02602 D38 -3.10667 0.01312 0.00000 0.01264 0.01294 -3.09373 D39 1.03967 -0.00594 0.00000 -0.01709 -0.01661 1.02306 D40 -1.08471 -0.02450 0.00000 -0.03404 -0.03364 -1.11835 D41 1.06383 0.00888 0.00000 0.02669 0.02626 1.09009 D42 -1.07301 -0.01018 0.00000 -0.00304 -0.00329 -1.07630 D43 3.08579 -0.02874 0.00000 -0.01998 -0.02032 3.06547 D44 3.08175 -0.00360 0.00000 -0.03470 -0.03547 3.04627 D45 -1.15125 -0.00642 0.00000 -0.03846 -0.03915 -1.19041 D46 0.96064 -0.01642 0.00000 -0.05349 -0.05414 0.90650 D47 1.05202 -0.01063 0.00000 -0.02480 -0.02456 1.02746 D48 3.10221 -0.01345 0.00000 -0.02857 -0.02824 3.07396 D49 -1.06909 -0.02345 0.00000 -0.04359 -0.04322 -1.11231 D50 -1.04962 0.00581 0.00000 0.02998 0.03056 -1.01906 D51 1.00056 0.00299 0.00000 0.02621 0.02689 1.02744 D52 3.11245 -0.00701 0.00000 0.01119 0.01190 3.12435 D53 0.00022 -0.00401 0.00000 -0.00953 -0.00942 -0.00920 D54 2.01586 -0.01078 0.00000 -0.02542 -0.02550 1.99037 D55 -1.56289 -0.02463 0.00000 -0.01255 -0.01242 -1.57530 D56 -2.18474 0.01014 0.00000 0.02108 0.02214 -2.16261 D57 -0.16910 0.00337 0.00000 0.00519 0.00606 -0.16304 D58 2.53534 -0.01048 0.00000 0.01806 0.01914 2.55448 D59 1.99295 -0.00532 0.00000 -0.04797 -0.04793 1.94501 D60 -2.27459 -0.01210 0.00000 -0.06386 -0.06401 -2.33860 D61 0.42984 -0.02595 0.00000 -0.05100 -0.05093 0.37891 D62 -1.27789 -0.00296 0.00000 0.00581 0.00574 -1.27215 D63 2.15546 -0.01976 0.00000 -0.03049 -0.03026 2.12520 D64 0.77846 -0.00656 0.00000 -0.04251 -0.04279 0.73567 D65 -2.07138 -0.02336 0.00000 -0.07881 -0.07879 -2.15017 D66 2.74216 0.02803 0.00000 0.05657 0.05650 2.79866 D67 -0.10767 0.01122 0.00000 0.02027 0.02050 -0.08717 D68 1.54948 -0.00976 0.00000 -0.03061 -0.03062 1.51886 D69 -2.19231 0.01511 0.00000 0.03398 0.03474 -2.15758 D70 -3.08529 -0.00276 0.00000 -0.02193 -0.02242 -3.10771 D71 -0.54389 0.02212 0.00000 0.04266 0.04294 -0.50096 D72 -0.39230 -0.01431 0.00000 -0.00565 -0.00577 -0.39807 D73 2.14910 0.01056 0.00000 0.05894 0.05958 2.20868 D74 -0.21063 0.00485 0.00000 0.01706 0.01715 -0.19348 D75 2.11191 0.00335 0.00000 0.01013 0.01006 2.12196 D76 -2.09715 -0.00117 0.00000 0.00057 0.00062 -2.09653 D77 -2.32201 -0.00158 0.00000 0.00005 0.00016 -2.32185 D78 0.00053 -0.00308 0.00000 -0.00688 -0.00693 -0.00640 D79 2.07466 -0.00760 0.00000 -0.01644 -0.01637 2.05829 D80 1.88704 0.00078 0.00000 0.00414 0.00418 1.89122 D81 -2.07361 -0.00072 0.00000 -0.00279 -0.00291 -2.07652 D82 0.00053 -0.00524 0.00000 -0.01234 -0.01235 -0.01182 D83 -0.28185 0.01797 0.00000 0.02516 0.02446 -0.25739 D84 3.08505 0.00455 0.00000 -0.00149 -0.00209 3.08296 D85 0.46571 -0.00708 0.00000 -0.02854 -0.02878 0.43694 D86 -3.11256 0.01251 0.00000 0.01943 0.01925 -3.09331 Item Value Threshold Converged? Maximum Force 0.211499 0.000450 NO RMS Force 0.024225 0.000300 NO Maximum Displacement 0.149213 0.001800 NO RMS Displacement 0.031120 0.001200 NO Predicted change in Energy=-6.356891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985680 -0.681439 1.449288 2 6 0 1.338928 -1.404363 0.292217 3 6 0 1.109562 1.297677 0.127309 4 6 0 0.986901 0.686404 1.432154 5 1 0 0.893137 -1.290995 2.356785 6 1 0 0.901088 1.315309 2.325480 7 6 0 -0.373119 -0.682717 -0.964811 8 1 0 -0.252795 -1.136340 -1.975607 9 6 0 -0.603379 0.588939 -1.143793 10 1 0 -0.492366 1.038030 -2.153116 11 1 0 1.082773 2.409652 0.163759 12 1 0 1.315603 -2.514300 0.331639 13 6 0 2.344132 0.760431 -0.582134 14 1 0 2.380061 1.160010 -1.627022 15 1 0 3.251162 1.135990 -0.041563 16 6 0 2.351670 -0.768359 -0.587382 17 1 0 2.384690 -1.170636 -1.629803 18 1 0 3.274074 -1.134387 -0.057022 19 6 0 -1.540574 -1.179067 -0.126247 20 6 0 -1.534208 1.180567 -0.106948 21 8 0 -2.062831 -2.250010 0.127189 22 8 0 -2.065516 2.243154 0.157827 23 8 0 -2.236820 -0.008689 0.146592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409333 0.000000 3 C 2.383248 2.716767 0.000000 4 C 1.367950 2.407216 1.446140 0.000000 5 H 1.097121 2.115189 3.423248 2.184912 0.000000 6 H 2.182171 3.423811 2.208105 1.095864 2.606504 7 C 2.770236 2.243211 2.704261 3.077269 3.606439 8 H 3.670240 2.783603 3.493238 4.058581 4.484050 9 C 3.295911 3.131762 2.247704 3.028860 4.245911 10 H 4.256584 3.911340 2.798916 3.894359 5.261482 11 H 3.349157 3.824766 1.112895 2.141869 4.305823 12 H 2.171951 1.110881 3.823005 3.400541 2.403367 13 C 2.837438 2.541901 1.521875 2.430002 3.866650 14 H 3.846936 3.368003 2.170437 3.394666 4.908064 15 H 3.264674 3.197099 2.154324 2.738768 4.147604 16 C 2.453876 1.484534 2.514383 2.838566 3.326949 17 H 3.417213 2.200547 3.287242 3.844215 4.258181 18 H 2.776847 1.984853 3.260985 3.280866 3.394091 19 C 3.018592 2.918459 3.636175 3.506668 3.478638 20 C 3.498395 3.885371 2.656710 2.994832 4.250953 21 O 3.674476 3.509176 4.759218 4.430161 3.824729 22 O 4.419379 4.991261 3.313002 3.655767 5.106785 23 O 3.540354 3.841235 3.592385 3.539519 4.040531 6 7 8 9 10 6 H 0.000000 7 C 4.054840 0.000000 8 H 5.083442 1.114433 0.000000 9 C 3.850570 1.304669 1.947154 0.000000 10 H 4.698556 2.094579 2.194719 1.110289 0.000000 11 H 2.429740 3.599450 4.351401 2.804960 3.119346 12 H 4.337411 2.808427 3.111597 3.935668 4.697000 13 C 3.293096 3.100414 3.504788 3.005443 3.254346 14 H 4.223003 3.378485 3.510935 3.075799 2.922753 15 H 3.340344 4.158785 4.602361 4.046191 4.299099 16 C 3.864017 2.752138 2.974193 3.299116 3.715254 17 H 4.901558 2.878505 2.660279 3.501551 3.664630 18 H 4.160335 3.785512 4.014944 4.380132 4.826912 19 C 4.265512 1.520692 2.253959 2.244900 3.181581 20 C 3.444637 2.357092 3.240673 1.513775 2.300556 21 O 5.131160 2.550294 2.989690 3.435845 4.298531 22 O 3.789506 3.561636 4.388449 2.562907 3.044271 23 O 4.043141 2.272203 3.116356 2.165729 3.070407 11 12 13 14 15 11 H 0.000000 12 H 4.932312 0.000000 13 C 2.206198 3.552002 0.000000 14 H 2.539972 4.297671 1.119261 0.000000 15 H 2.523149 4.148528 1.120698 1.809164 0.000000 16 C 3.503437 2.228529 1.528818 2.190951 2.175672 17 H 4.210738 2.606844 2.197334 2.330652 2.931519 18 H 4.172620 2.427102 2.175056 2.920345 2.270545 19 C 4.454768 3.185946 4.365825 4.805724 5.322349 20 C 2.903880 4.686771 3.929864 4.199112 4.786024 21 O 5.622154 3.394917 5.383978 5.868967 6.303332 22 O 3.152695 5.839140 4.710733 4.911420 5.434394 23 O 4.107112 4.351096 4.701883 5.082041 5.609246 16 17 18 19 20 16 C 0.000000 17 H 1.117837 0.000000 18 H 1.125205 1.807196 0.000000 19 C 3.940925 4.203385 4.815352 0.000000 20 C 4.373692 4.817157 5.336766 2.359721 0.000000 21 O 4.711021 4.902297 5.455373 1.218155 3.478954 22 O 5.397785 5.886758 6.321801 3.473883 1.217163 23 O 4.708509 5.085671 5.628374 1.388878 1.404377 21 22 23 21 O 0.000000 22 O 4.493270 0.000000 23 O 2.248148 2.258378 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 -1.093853 0.643804 1.425598 2 6 0 -1.455214 1.338804 0.254013 3 6 0 -1.123804 -1.354707 0.127550 4 6 0 -1.044370 -0.723251 1.426116 5 1 0 -1.038180 1.267524 2.326458 6 1 0 -0.949535 -1.337471 2.328700 7 6 0 0.301900 0.665655 -0.967225 8 1 0 0.180899 1.101998 -1.985520 9 6 0 0.581685 -0.598703 -1.126221 10 1 0 0.503247 -1.064023 -2.131241 11 1 0 -1.056613 -2.464391 0.178765 12 1 0 -1.473453 2.449244 0.279448 13 6 0 -2.365994 -0.872389 -0.607595 14 1 0 -2.370672 -1.285889 -1.647663 15 1 0 -3.266978 -1.274610 -0.076172 16 6 0 -2.429811 0.654891 -0.632703 17 1 0 -2.461186 1.042772 -1.680617 18 1 0 -3.373336 0.992993 -0.121302 19 6 0 1.436882 1.215249 -0.117363 20 6 0 1.517217 -1.142582 -0.067688 21 8 0 1.915234 2.307861 0.130188 22 8 0 2.083098 -2.181396 0.218894 23 8 0 2.171415 0.074939 0.181199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2351301 0.8180833 0.6299866 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 464.4686202888 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000969 -0.002167 0.002811 Ang= 0.42 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) = 0.555908945406E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0012 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 0.019158961 -0.034748821 -0.000023711 2 6 -0.016435282 0.015827552 -0.002208392 3 6 0.040386893 0.003944667 0.040060056 4 6 -0.009958755 0.028514420 -0.038701773 5 1 -0.011660592 0.003534304 0.006267908 6 1 -0.010617319 -0.001101539 0.000649169 7 6 -0.010630646 -0.148955754 -0.006825827 8 1 0.017369170 -0.025417199 0.013611180 9 6 0.046490183 0.177718702 0.001652194 10 1 0.006974122 0.013197439 0.013902693 11 1 -0.011286517 -0.005739930 -0.011320517 12 1 -0.006823373 0.007384315 -0.007419589 13 6 -0.030863793 -0.008029058 -0.010662542 14 1 0.000492054 -0.001210434 -0.000362847 15 1 -0.000549024 0.001489725 0.000538980 16 6 0.008180155 -0.000092266 0.002011189 17 1 -0.005068683 0.000081222 0.000871193 18 1 0.012745293 0.002570729 -0.006112122 19 6 0.020379135 0.001755456 -0.019179973 20 6 -0.012869439 -0.030006300 -0.062880151 21 8 0.003547058 0.005962053 0.004977764 22 8 0.011535299 -0.007305019 0.010640437 23 8 -0.060494900 0.000625736 0.070514681 ------------------------------------------------------------------- Cartesian Forces: Max 0.177718702 RMS 0.034557896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118841673 RMS 0.014744886 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 --- -0.08266 0.00081 0.00217 0.00523 0.01121 Eigenvalues --- 0.01183 0.01221 0.01371 0.01496 0.01720 Eigenvalues --- 0.02020 0.02118 0.02491 0.02649 0.02987 Eigenvalues --- 0.03230 0.03372 0.03508 0.03796 0.03896 Eigenvalues --- 0.04081 0.04279 0.04331 0.04950 0.05246 Eigenvalues --- 0.06247 0.06487 0.06880 0.07294 0.08249 Eigenvalues --- 0.08434 0.09062 0.09933 0.10174 0.11177 Eigenvalues --- 0.11359 0.13264 0.13510 0.16665 0.25976 Eigenvalues --- 0.27477 0.29613 0.30939 0.31317 0.32064 Eigenvalues --- 0.32263 0.32366 0.32782 0.33383 0.34082 Eigenvalues --- 0.34288 0.36346 0.36430 0.37869 0.39390 Eigenvalues --- 0.41070 0.43538 0.49715 0.56486 0.66588 Eigenvalues --- 0.91285 1.13186 1.15610 Eigenvectors required to have negative eigenvalues: R4 R8 R7 R1 D55 1 -0.59659 -0.59238 0.13719 0.12527 -0.12040 D58 D20 D3 D60 D6 1 -0.11663 -0.10476 0.10362 0.10227 0.09906 RFO step: Lambda0=5.237680182D-03 Lambda=-8.99385987D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.04030667 RMS(Int)= 0.00196554 Iteration 2 RMS(Cart)= 0.00188623 RMS(Int)= 0.00094026 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00094026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00094026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66325 -0.00608 0.00000 -0.03606 -0.03555 2.62771 R2 2.58505 0.02192 0.00000 0.04290 0.04299 2.62804 R3 2.07326 0.00420 0.00000 0.00458 0.00458 2.07784 R4 4.23906 -0.02915 0.00000 0.05723 0.05828 4.29733 R5 2.09926 -0.00750 0.00000 -0.01110 -0.01110 2.08816 R6 2.80536 0.01578 0.00000 0.00954 0.00925 2.81461 R7 2.73281 -0.02876 0.00000 -0.07834 -0.07890 2.65391 R8 4.24755 -0.01587 0.00000 0.05061 0.04934 4.29689 R9 2.10307 -0.00583 0.00000 -0.00896 -0.00896 2.09411 R10 2.87593 -0.00981 0.00000 -0.02928 -0.02885 2.84707 R11 2.07088 0.00073 0.00000 0.00398 0.00398 2.07487 R12 2.10597 -0.00012 0.00000 -0.01693 -0.01693 2.08905 R13 2.46547 0.11884 0.00000 0.07846 0.07828 2.54375 R14 2.87369 0.00649 0.00000 -0.02680 -0.02690 2.84679 R15 2.09814 -0.00660 0.00000 -0.02027 -0.02027 2.07787 R16 2.86062 -0.00949 0.00000 -0.02698 -0.02668 2.83394 R17 2.11510 -0.00008 0.00000 0.00043 0.00043 2.11552 R18 2.11781 0.00031 0.00000 0.00367 0.00367 2.12148 R19 2.88905 0.01045 0.00000 0.00129 0.00153 2.89058 R20 2.11241 -0.00099 0.00000 -0.00145 -0.00145 2.11095 R21 2.12633 0.00673 0.00000 0.00796 0.00796 2.13429 R22 2.30198 -0.00573 0.00000 -0.00025 -0.00025 2.30173 R23 2.62460 0.03491 0.00000 0.02115 0.02112 2.64572 R24 2.30011 -0.00910 0.00000 -0.00064 -0.00064 2.29947 R25 2.65389 0.03483 0.00000 0.01564 0.01553 2.66942 A1 2.09718 -0.00351 0.00000 -0.00750 -0.00798 2.08920 A2 1.99902 0.01118 0.00000 0.04688 0.04686 2.04587 A3 2.17243 -0.00695 0.00000 -0.03237 -0.03273 2.13969 A4 1.67473 0.00654 0.00000 0.00335 0.00427 1.67900 A5 2.06931 -0.00100 0.00000 0.00125 0.00063 2.06994 A6 2.02382 -0.00127 0.00000 0.02959 0.02858 2.05240 A7 1.90211 -0.00950 0.00000 -0.03610 -0.03669 1.86542 A8 1.62163 -0.00282 0.00000 -0.02404 -0.02390 1.59773 A9 2.05263 0.00547 0.00000 0.00225 0.00155 2.05418 A10 1.88845 0.00316 0.00000 -0.02287 -0.02171 1.86674 A11 1.97224 0.00080 0.00000 0.02531 0.02248 1.99472 A12 1.91793 0.00440 0.00000 0.05860 0.05660 1.97453 A13 1.89150 -0.01093 0.00000 -0.04415 -0.04306 1.84844 A14 1.81655 -0.00905 0.00000 -0.05948 -0.05929 1.75726 A15 1.96873 0.01023 0.00000 0.03066 0.02683 1.99556 A16 2.01977 0.01251 0.00000 0.01865 0.01749 2.03726 A17 2.16949 -0.00816 0.00000 -0.03037 -0.02985 2.13964 A18 2.09393 -0.00435 0.00000 0.01171 0.01223 2.10616 A19 1.87016 -0.01295 0.00000 -0.06343 -0.06131 1.80884 A20 2.12367 -0.02078 0.00000 -0.05952 -0.05923 2.06444 A21 1.74357 0.01082 0.00000 -0.01717 -0.01673 1.72685 A22 1.86646 0.02364 0.00000 0.08645 0.08357 1.95002 A23 2.03777 0.00497 0.00000 0.03282 0.02882 2.06659 A24 1.83205 -0.00701 0.00000 0.01743 0.01503 1.84708 A25 1.66620 0.00092 0.00000 0.03036 0.02992 1.69612 A26 1.88636 -0.00988 0.00000 -0.05544 -0.05579 1.83057 A27 1.52882 0.01547 0.00000 0.01805 0.01954 1.54836 A28 2.09591 0.01426 0.00000 0.03520 0.03591 2.13182 A29 1.97741 -0.02522 0.00000 -0.04723 -0.04760 1.92981 A30 2.12475 0.00673 0.00000 0.01336 0.01347 2.13822 A31 1.91261 -0.00299 0.00000 0.00537 0.00542 1.91804 A32 1.88957 -0.00328 0.00000 -0.01323 -0.01305 1.87651 A33 1.93757 0.00991 0.00000 0.01606 0.01556 1.95314 A34 1.88040 0.00161 0.00000 0.00004 -0.00001 1.88039 A35 1.93225 0.00252 0.00000 0.00231 0.00209 1.93434 A36 1.91004 -0.00818 0.00000 -0.01147 -0.01109 1.89895 A37 2.00757 -0.00451 0.00000 -0.00742 -0.00861 1.99896 A38 2.00260 -0.00337 0.00000 -0.01699 -0.01655 1.98605 A39 1.71186 0.01115 0.00000 0.03944 0.03985 1.75171 A40 1.94251 0.00646 0.00000 0.01100 0.01124 1.95375 A41 1.90468 -0.00806 0.00000 -0.01849 -0.01820 1.88648 A42 1.87367 -0.00186 0.00000 -0.00562 -0.00564 1.86803 A43 2.39032 -0.00819 0.00000 -0.01735 -0.01790 2.37241 A44 1.79070 0.02810 0.00000 0.04863 0.04836 1.83906 A45 2.07722 -0.01724 0.00000 -0.02106 -0.02142 2.05579 A46 2.43197 -0.00878 0.00000 -0.02019 -0.02222 2.40976 A47 1.67130 0.04168 0.00000 0.09015 0.09027 1.76157 A48 2.07329 -0.02350 0.00000 -0.02883 -0.03053 2.04277 A49 2.01233 -0.02816 0.00000 -0.06718 -0.06691 1.94542 D1 -1.11292 -0.00436 0.00000 -0.01441 -0.01473 -1.12765 D2 -3.12728 0.00313 0.00000 0.02619 0.02613 -3.10115 D3 0.56568 -0.00445 0.00000 -0.03507 -0.03508 0.53060 D4 2.20317 -0.00795 0.00000 -0.05290 -0.05382 2.14936 D5 0.18882 -0.00046 0.00000 -0.01230 -0.01296 0.17585 D6 -2.40141 -0.00805 0.00000 -0.07356 -0.07417 -2.47558 D7 0.20080 -0.00493 0.00000 -0.02883 -0.02877 0.17203 D8 -2.94248 -0.00451 0.00000 -0.04471 -0.04416 -2.98664 D9 -3.13357 0.00098 0.00000 0.02230 0.02103 -3.11254 D10 0.00633 0.00140 0.00000 0.00642 0.00564 0.01197 D11 3.11078 0.00399 0.00000 0.03021 0.03108 -3.14132 D12 0.95910 -0.00101 0.00000 0.01431 0.01376 0.97287 D13 -1.04050 0.00951 0.00000 0.03346 0.03298 -1.00752 D14 -1.02612 0.00271 0.00000 0.02066 0.02145 -1.00467 D15 3.10539 -0.00229 0.00000 0.00476 0.00413 3.10952 D16 1.10578 0.00823 0.00000 0.02392 0.02335 1.12913 D17 1.07777 0.00497 0.00000 0.00333 0.00511 1.08288 D18 -1.07391 -0.00003 0.00000 -0.01257 -0.01220 -1.08612 D19 -3.07352 0.01049 0.00000 0.00658 0.00702 -3.06650 D20 -0.53194 0.00530 0.00000 0.03402 0.03387 -0.49807 D21 -2.81887 0.00364 0.00000 0.04240 0.04228 -2.77659 D22 1.48512 0.00070 0.00000 0.03269 0.03257 1.51768 D23 1.17963 0.01106 0.00000 0.02934 0.02951 1.20913 D24 -1.10730 0.00940 0.00000 0.03772 0.03792 -1.06939 D25 -3.08650 0.00646 0.00000 0.02802 0.02820 -3.05830 D26 -3.12760 -0.00012 0.00000 -0.02620 -0.02637 3.12921 D27 0.86865 -0.00178 0.00000 -0.01782 -0.01796 0.85069 D28 -1.11055 -0.00472 0.00000 -0.02752 -0.02768 -1.13822 D29 1.02473 0.00703 0.00000 0.02817 0.02750 1.05223 D30 -2.11525 0.00663 0.00000 0.04336 0.04262 -2.07263 D31 3.11920 -0.00402 0.00000 -0.02690 -0.02721 3.09199 D32 -0.02078 -0.00442 0.00000 -0.01171 -0.01209 -0.03287 D33 -0.94810 0.01377 0.00000 0.08060 0.08155 -0.86655 D34 2.19511 0.01337 0.00000 0.09578 0.09667 2.29177 D35 -0.94936 0.00423 0.00000 -0.00117 -0.00128 -0.95064 D36 -3.11575 -0.00861 0.00000 -0.03532 -0.03471 3.13272 D37 1.02602 -0.01978 0.00000 -0.04721 -0.04681 0.97921 D38 -3.09373 0.00796 0.00000 0.00872 0.00891 -3.08482 D39 1.02306 -0.00488 0.00000 -0.02543 -0.02453 0.99854 D40 -1.11835 -0.01605 0.00000 -0.03731 -0.03662 -1.15497 D41 1.09009 0.00619 0.00000 0.02615 0.02557 1.11566 D42 -1.07630 -0.00665 0.00000 -0.00801 -0.00786 -1.08416 D43 3.06547 -0.01781 0.00000 -0.01989 -0.01996 3.04551 D44 3.04627 -0.00610 0.00000 -0.05759 -0.05886 2.98741 D45 -1.19041 -0.00770 0.00000 -0.06210 -0.06333 -1.25374 D46 0.90650 -0.01386 0.00000 -0.07491 -0.07599 0.83051 D47 1.02746 -0.00702 0.00000 -0.02661 -0.02599 1.00147 D48 3.07396 -0.00862 0.00000 -0.03111 -0.03046 3.04351 D49 -1.11231 -0.01478 0.00000 -0.04392 -0.04312 -1.15543 D50 -1.01906 0.00638 0.00000 0.04663 0.04753 -0.97153 D51 1.02744 0.00477 0.00000 0.04212 0.04306 1.07050 D52 3.12435 -0.00138 0.00000 0.02931 0.03040 -3.12844 D53 -0.00920 -0.00253 0.00000 -0.00822 -0.00805 -0.01726 D54 1.99037 -0.00862 0.00000 -0.04179 -0.04170 1.94867 D55 -1.57530 -0.01747 0.00000 -0.03657 -0.03588 -1.61118 D56 -2.16261 0.00948 0.00000 0.04562 0.04785 -2.11476 D57 -0.16304 0.00339 0.00000 0.01204 0.01420 -0.14884 D58 2.55448 -0.00546 0.00000 0.01726 0.02003 2.57450 D59 1.94501 -0.00513 0.00000 -0.04890 -0.04880 1.89622 D60 -2.33860 -0.01122 0.00000 -0.08248 -0.08244 -2.42104 D61 0.37891 -0.02007 0.00000 -0.07726 -0.07662 0.30229 D62 -1.27215 -0.00037 0.00000 0.01330 0.01289 -1.25926 D63 2.12520 -0.01310 0.00000 -0.03840 -0.03802 2.08717 D64 0.73567 -0.00686 0.00000 -0.05966 -0.05964 0.67603 D65 -2.15017 -0.01959 0.00000 -0.11135 -0.11056 -2.26073 D66 2.79866 0.02073 0.00000 0.08042 0.08024 2.87890 D67 -0.08717 0.00800 0.00000 0.02873 0.02932 -0.05785 D68 1.51886 -0.01094 0.00000 -0.06735 -0.06670 1.45216 D69 -2.15758 0.01006 0.00000 0.03378 0.03568 -2.12190 D70 -3.10771 -0.00318 0.00000 -0.02632 -0.02707 -3.13478 D71 -0.50096 0.01782 0.00000 0.07481 0.07530 -0.42566 D72 -0.39807 -0.01033 0.00000 -0.01540 -0.01518 -0.41324 D73 2.20868 0.01067 0.00000 0.08573 0.08720 2.29588 D74 -0.19348 0.00504 0.00000 0.02869 0.02871 -0.16477 D75 2.12196 0.00219 0.00000 0.00763 0.00747 2.12943 D76 -2.09653 -0.00127 0.00000 -0.00429 -0.00423 -2.10076 D77 -2.32185 0.00031 0.00000 0.00926 0.00938 -2.31247 D78 -0.00640 -0.00253 0.00000 -0.01180 -0.01186 -0.01827 D79 2.05829 -0.00600 0.00000 -0.02372 -0.02356 2.03473 D80 1.89122 0.00190 0.00000 0.01495 0.01500 1.90622 D81 -2.07652 -0.00094 0.00000 -0.00611 -0.00624 -2.08276 D82 -0.01182 -0.00441 0.00000 -0.01803 -0.01794 -0.02976 D83 -0.25739 0.01222 0.00000 0.03453 0.03343 -0.22397 D84 3.08296 0.00226 0.00000 -0.00390 -0.00472 3.07824 D85 0.43694 -0.00867 0.00000 -0.05283 -0.05386 0.38308 D86 -3.09331 0.00695 0.00000 0.01393 0.01492 -3.07839 Item Value Threshold Converged? Maximum Force 0.118842 0.000450 NO RMS Force 0.014745 0.000300 NO Maximum Displacement 0.173701 0.001800 NO RMS Displacement 0.039981 0.001200 NO Predicted change in Energy=-4.749238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971284 -0.688979 1.447154 2 6 0 1.343919 -1.399942 0.311713 3 6 0 1.150432 1.309246 0.167280 4 6 0 0.972349 0.701469 1.420757 5 1 0 0.813090 -1.263755 2.371064 6 1 0 0.826206 1.310241 2.322744 7 6 0 -0.383683 -0.702932 -0.992461 8 1 0 -0.203630 -1.211542 -1.957331 9 6 0 -0.567572 0.620773 -1.153592 10 1 0 -0.400447 1.121497 -2.118153 11 1 0 1.095113 2.415871 0.185284 12 1 0 1.299315 -2.503678 0.340415 13 6 0 2.327223 0.758745 -0.595594 14 1 0 2.325278 1.160163 -1.640635 15 1 0 3.259640 1.126240 -0.089762 16 6 0 2.339160 -0.770828 -0.600484 17 1 0 2.324642 -1.185041 -1.637817 18 1 0 3.301458 -1.115511 -0.120111 19 6 0 -1.529213 -1.175694 -0.135919 20 6 0 -1.524289 1.148707 -0.126483 21 8 0 -2.021372 -2.252340 0.150766 22 8 0 -2.030016 2.212999 0.177147 23 8 0 -2.251033 -0.020846 0.188812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390522 0.000000 3 C 2.379721 2.719926 0.000000 4 C 1.390699 2.404989 1.404389 0.000000 5 H 1.099547 2.131022 3.404526 2.188733 0.000000 6 H 2.187370 3.414288 2.179713 1.097972 2.574483 7 C 2.790672 2.274050 2.783410 3.103996 3.613875 8 H 3.639232 2.752991 3.563963 4.056355 4.446510 9 C 3.293540 3.143916 2.273816 3.000857 4.228579 10 H 4.227397 3.912125 2.768336 3.819016 5.226392 11 H 3.353765 3.826005 1.108153 2.116752 4.289151 12 H 2.150722 1.105009 3.819755 3.398089 2.428448 13 C 2.847331 2.539689 1.506607 2.429945 3.896686 14 H 3.845395 3.365838 2.161261 3.378304 4.925020 15 H 3.300561 3.195742 2.132679 2.773769 4.213472 16 C 2.463860 1.489427 2.515799 2.849780 3.376680 17 H 3.405099 2.192867 3.295241 3.839595 4.285104 18 H 2.840415 2.024681 3.254067 3.331732 3.524189 19 C 2.999249 2.916427 3.667064 3.493536 3.432070 20 C 3.475817 3.861896 2.695589 2.971056 4.185816 21 O 3.616726 3.475295 4.769225 4.393203 3.733792 22 O 4.363736 4.945188 3.306375 3.584059 4.998433 23 O 3.523230 3.852362 3.652338 3.525566 3.961804 6 7 8 9 10 6 H 0.000000 7 C 4.062916 0.000000 8 H 5.073361 1.105475 0.000000 9 C 3.808267 1.346096 2.033674 0.000000 10 H 4.611060 2.143830 2.346844 1.099561 0.000000 11 H 2.421459 3.647034 4.408589 2.789174 3.036104 12 H 4.324284 2.802093 3.034484 3.934402 4.698472 13 C 3.327746 3.105320 3.484476 2.951311 3.144831 14 H 4.240061 3.351078 3.481473 2.982739 2.767507 15 H 3.431566 4.175469 4.576820 4.004346 4.184571 16 C 3.894245 2.751750 2.915655 3.269797 3.659189 17 H 4.915057 2.825586 2.548519 3.443885 3.602354 18 H 4.240128 3.809394 3.958565 4.364878 4.764502 19 C 4.215791 1.506455 2.252997 2.277653 3.237353 20 C 3.398475 2.340826 3.266025 1.499658 2.287031 21 O 5.051551 2.527778 2.971787 3.474142 4.377005 22 O 3.684638 3.546977 4.429352 2.538659 3.019151 23 O 3.974274 2.312497 3.196177 2.246723 3.170442 11 12 13 14 15 11 H 0.000000 12 H 4.926228 0.000000 13 C 2.207698 3.546281 0.000000 14 H 2.534579 4.289625 1.119487 0.000000 15 H 2.534556 4.147798 1.122640 1.810909 0.000000 16 C 3.510005 2.229200 1.529628 2.193361 2.169559 17 H 4.219242 2.589111 2.205570 2.345206 2.934743 18 H 4.175150 2.479449 2.165191 2.905789 2.242346 19 C 4.459776 3.160855 4.338831 4.751578 5.313581 20 C 2.926460 4.640113 3.899522 4.136659 4.784122 21 O 5.613008 3.335582 5.341719 5.809274 6.273894 22 O 3.131717 5.775650 4.658059 4.835429 5.406731 23 O 4.139359 4.335021 4.709934 5.067966 5.635683 16 17 18 19 20 16 C 0.000000 17 H 1.117068 0.000000 18 H 1.129416 1.806221 0.000000 19 C 3.917148 4.136180 4.831072 0.000000 20 C 4.339992 4.748134 5.330530 2.324426 0.000000 21 O 4.666208 4.819336 5.449613 1.218021 3.448344 22 O 5.347675 5.814105 6.292213 3.439775 1.216827 23 O 4.717556 5.062482 5.667793 1.400053 1.412594 21 22 23 21 O 0.000000 22 O 4.465425 0.000000 23 O 2.243604 2.244782 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 -1.049854 0.662383 1.430961 2 6 0 -1.434004 1.349555 0.284761 3 6 0 -1.173454 -1.355673 0.175872 4 6 0 -1.016711 -0.727895 1.422321 5 1 0 -0.910505 1.252514 2.348201 6 1 0 -0.860295 -1.321432 2.332699 7 6 0 0.316787 0.678754 -1.002119 8 1 0 0.129247 1.170540 -1.974257 9 6 0 0.533877 -0.641966 -1.145448 10 1 0 0.383993 -1.158808 -2.104324 11 1 0 -1.091126 -2.460288 0.208273 12 1 0 -1.416607 2.454327 0.299576 13 6 0 -2.359476 -0.843944 -0.599597 14 1 0 -2.342366 -1.258382 -1.639404 15 1 0 -3.285175 -1.227806 -0.093581 16 6 0 -2.408866 0.684690 -0.624080 17 1 0 -2.399213 1.085978 -1.666537 18 1 0 -3.381758 1.011677 -0.152761 19 6 0 1.446005 1.190315 -0.146211 20 6 0 1.497993 -1.133200 -0.107111 21 8 0 1.910166 2.282267 0.129052 22 8 0 2.028094 -2.180820 0.212506 23 8 0 2.194242 0.057749 0.196695 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337232 0.8250302 0.6363833 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 464.8242843720 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000205 -0.004115 0.005519 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) = 0.758752440566E-02 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016076061 -0.019346039 0.003996079 2 6 -0.004447018 0.010317867 -0.000944691 3 6 0.035450996 0.012618890 0.024819510 4 6 -0.009041968 0.009621619 -0.015294561 5 1 -0.010728265 0.002910971 0.002057112 6 1 -0.010345854 -0.001463496 -0.000012715 7 6 -0.023304052 -0.068005064 -0.017705048 8 1 0.015084027 -0.018254536 0.012503865 9 6 0.032390100 0.082726241 0.013048133 10 1 0.008000236 0.010325354 0.010293923 11 1 -0.008965226 -0.002321076 -0.011187275 12 1 -0.004917524 0.003186589 -0.007163956 13 6 -0.022387885 -0.009207459 -0.012016238 14 1 0.000533637 -0.001380534 -0.000578926 15 1 -0.000119358 0.001773493 -0.000217664 16 6 0.005879996 -0.000225980 0.005216418 17 1 -0.004378515 0.000942134 0.000199489 18 1 0.006758592 0.001292808 -0.005888602 19 6 0.009538408 0.003304933 -0.012266857 20 6 -0.019785468 -0.020005221 -0.045771485 21 8 0.002044565 0.001751166 0.004086034 22 8 0.008517611 -0.001046216 0.008939337 23 8 -0.021853097 0.000483556 0.043888119 ------------------------------------------------------------------- Cartesian Forces: Max 0.082726241 RMS 0.018999686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056115562 RMS 0.007978691 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07910 0.00087 0.00217 0.00551 0.01121 Eigenvalues --- 0.01186 0.01222 0.01368 0.01490 0.01722 Eigenvalues --- 0.02018 0.02100 0.02495 0.02691 0.03005 Eigenvalues --- 0.03237 0.03375 0.03501 0.03699 0.03848 Eigenvalues --- 0.04066 0.04280 0.04310 0.04797 0.05193 Eigenvalues --- 0.06176 0.06467 0.06875 0.07284 0.08246 Eigenvalues --- 0.08433 0.08945 0.09925 0.10203 0.11113 Eigenvalues --- 0.11265 0.13237 0.13455 0.16628 0.25695 Eigenvalues --- 0.27480 0.29592 0.30981 0.31320 0.32021 Eigenvalues --- 0.32261 0.32366 0.32784 0.33372 0.34134 Eigenvalues --- 0.34189 0.36352 0.36424 0.37935 0.39393 Eigenvalues --- 0.41016 0.43498 0.49686 0.56394 0.66561 Eigenvalues --- 0.89921 1.13180 1.15593 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D55 R1 1 0.60501 0.59267 -0.12532 0.12407 -0.12284 D58 D3 D20 D60 A25 1 0.11547 -0.10476 0.10417 -0.09916 -0.09903 RFO step: Lambda0=1.685491752D-03 Lambda=-5.30020836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.04872301 RMS(Int)= 0.00273086 Iteration 2 RMS(Cart)= 0.00249221 RMS(Int)= 0.00148979 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.00148977 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62771 -0.00066 0.00000 -0.02206 -0.02122 2.60648 R2 2.62804 0.01114 0.00000 0.03421 0.03453 2.66257 R3 2.07784 0.00175 0.00000 0.00177 0.00177 2.07961 R4 4.29733 -0.01442 0.00000 0.04303 0.04411 4.34144 R5 2.08816 -0.00317 0.00000 -0.00548 -0.00548 2.08269 R6 2.81461 0.00779 0.00000 0.00198 0.00139 2.81600 R7 2.65391 -0.00753 0.00000 -0.02353 -0.02415 2.62976 R8 4.29689 -0.00996 0.00000 0.01754 0.01615 4.31304 R9 2.09411 -0.00205 0.00000 -0.00728 -0.00728 2.08682 R10 2.84707 -0.00383 0.00000 -0.02183 -0.02116 2.82592 R11 2.07487 0.00056 0.00000 0.00156 0.00156 2.07642 R12 2.08905 -0.00006 0.00000 -0.01566 -0.01566 2.07339 R13 2.54375 0.05612 0.00000 0.05723 0.05714 2.60089 R14 2.84679 0.00261 0.00000 -0.01875 -0.01854 2.82824 R15 2.07787 -0.00311 0.00000 -0.01238 -0.01238 2.06548 R16 2.83394 -0.00394 0.00000 -0.01321 -0.01282 2.82112 R17 2.11552 0.00004 0.00000 0.00110 0.00110 2.11662 R18 2.12148 0.00038 0.00000 0.00395 0.00395 2.12543 R19 2.89058 0.00487 0.00000 -0.00253 -0.00234 2.88824 R20 2.11095 -0.00048 0.00000 0.00125 0.00125 2.11221 R21 2.13429 0.00286 0.00000 0.00254 0.00254 2.13683 R22 2.30173 -0.00141 0.00000 0.00132 0.00132 2.30305 R23 2.64572 0.01595 0.00000 0.01416 0.01400 2.65971 R24 2.29947 -0.00222 0.00000 0.00224 0.00224 2.30171 R25 2.66942 0.01569 0.00000 0.00043 -0.00027 2.66915 A1 2.08920 -0.00180 0.00000 -0.00319 -0.00363 2.08558 A2 2.04587 0.00721 0.00000 0.04138 0.04070 2.08657 A3 2.13969 -0.00481 0.00000 -0.03002 -0.03089 2.10880 A4 1.67900 0.00414 0.00000 0.00387 0.00467 1.68368 A5 2.06994 -0.00089 0.00000 0.00865 0.00784 2.07778 A6 2.05240 0.00127 0.00000 0.03187 0.03070 2.08310 A7 1.86542 -0.00675 0.00000 -0.04960 -0.05029 1.81513 A8 1.59773 -0.00256 0.00000 -0.02316 -0.02294 1.57479 A9 2.05418 0.00223 0.00000 -0.00562 -0.00684 2.04734 A10 1.86674 -0.00072 0.00000 -0.04084 -0.03930 1.82743 A11 1.99472 0.00176 0.00000 0.04010 0.03615 2.03087 A12 1.97453 0.00472 0.00000 0.05811 0.05430 2.02883 A13 1.84844 -0.00644 0.00000 -0.04962 -0.04817 1.80027 A14 1.75726 -0.00788 0.00000 -0.06707 -0.06643 1.69082 A15 1.99556 0.00561 0.00000 0.02724 0.02147 2.01703 A16 2.03726 0.00478 0.00000 0.00962 0.00822 2.04548 A17 2.13964 -0.00443 0.00000 -0.02251 -0.02201 2.11763 A18 2.10616 -0.00035 0.00000 0.01244 0.01296 2.11912 A19 1.80884 -0.00958 0.00000 -0.09079 -0.08716 1.72169 A20 2.06444 -0.01234 0.00000 -0.06985 -0.06943 1.99501 A21 1.72685 0.00442 0.00000 -0.00915 -0.00845 1.71840 A22 1.95002 0.01511 0.00000 0.10668 0.10159 2.05161 A23 2.06659 0.00303 0.00000 0.02813 0.02154 2.08813 A24 1.84708 -0.00291 0.00000 0.01514 0.01236 1.85944 A25 1.69612 0.00338 0.00000 0.05227 0.05203 1.74815 A26 1.83057 -0.00905 0.00000 -0.09580 -0.09631 1.73426 A27 1.54836 0.00997 0.00000 0.04207 0.04370 1.59205 A28 2.13182 0.00799 0.00000 0.03726 0.03842 2.17024 A29 1.92981 -0.01314 0.00000 -0.03565 -0.03701 1.89279 A30 2.13822 0.00311 0.00000 0.00157 0.00227 2.14049 A31 1.91804 -0.00082 0.00000 0.00610 0.00599 1.92402 A32 1.87651 -0.00192 0.00000 -0.01323 -0.01316 1.86336 A33 1.95314 0.00472 0.00000 0.01761 0.01761 1.97075 A34 1.88039 0.00055 0.00000 -0.00261 -0.00261 1.87778 A35 1.93434 0.00092 0.00000 -0.00294 -0.00318 1.93116 A36 1.89895 -0.00373 0.00000 -0.00615 -0.00602 1.89293 A37 1.99896 -0.00173 0.00000 -0.00274 -0.00428 1.99468 A38 1.98605 -0.00288 0.00000 -0.02315 -0.02266 1.96340 A39 1.75171 0.00735 0.00000 0.04534 0.04578 1.79750 A40 1.95375 0.00269 0.00000 0.00012 0.00038 1.95413 A41 1.88648 -0.00417 0.00000 -0.00950 -0.00951 1.87697 A42 1.86803 -0.00101 0.00000 -0.00501 -0.00497 1.86307 A43 2.37241 -0.00388 0.00000 -0.01098 -0.01169 2.36073 A44 1.83906 0.01359 0.00000 0.03737 0.03699 1.87605 A45 2.05579 -0.00830 0.00000 -0.01636 -0.01701 2.03878 A46 2.40976 -0.00521 0.00000 -0.02952 -0.03280 2.37696 A47 1.76157 0.02245 0.00000 0.07924 0.07812 1.83969 A48 2.04277 -0.01152 0.00000 -0.00548 -0.00767 2.03510 A49 1.94542 -0.01353 0.00000 -0.04481 -0.04564 1.89979 D1 -1.12765 -0.00280 0.00000 -0.01580 -0.01568 -1.14334 D2 -3.10115 0.00291 0.00000 0.03781 0.03855 -3.06260 D3 0.53060 -0.00330 0.00000 -0.03517 -0.03472 0.49588 D4 2.14936 -0.00719 0.00000 -0.07885 -0.07991 2.06944 D5 0.17585 -0.00148 0.00000 -0.02525 -0.02567 0.15018 D6 -2.47558 -0.00769 0.00000 -0.09822 -0.09895 -2.57452 D7 0.17203 -0.00447 0.00000 -0.03880 -0.03843 0.13360 D8 -2.98664 -0.00509 0.00000 -0.06844 -0.06777 -3.05441 D9 -3.11254 0.00115 0.00000 0.03365 0.03243 -3.08011 D10 0.01197 0.00053 0.00000 0.00401 0.00309 0.01506 D11 -3.14132 0.00448 0.00000 0.03549 0.03748 -3.10384 D12 0.97287 0.00060 0.00000 0.01561 0.01451 0.98737 D13 -1.00752 0.00621 0.00000 0.03164 0.03114 -0.97638 D14 -1.00467 0.00311 0.00000 0.03066 0.03244 -0.97223 D15 3.10952 -0.00077 0.00000 0.01078 0.00947 3.11899 D16 1.12913 0.00485 0.00000 0.02681 0.02610 1.15523 D17 1.08288 0.00318 0.00000 0.00614 0.00923 1.09211 D18 -1.08612 -0.00069 0.00000 -0.01373 -0.01374 -1.09986 D19 -3.06650 0.00492 0.00000 0.00230 0.00289 -3.06361 D20 -0.49807 0.00288 0.00000 0.02929 0.02928 -0.46879 D21 -2.77659 0.00343 0.00000 0.05440 0.05421 -2.72238 D22 1.51768 0.00160 0.00000 0.04383 0.04376 1.56145 D23 1.20913 0.00634 0.00000 0.02452 0.02474 1.23387 D24 -1.06939 0.00689 0.00000 0.04964 0.04966 -1.01972 D25 -3.05830 0.00506 0.00000 0.03907 0.03922 -3.01908 D26 3.12921 -0.00239 0.00000 -0.04695 -0.04667 3.08254 D27 0.85069 -0.00184 0.00000 -0.02183 -0.02174 0.82894 D28 -1.13822 -0.00367 0.00000 -0.03240 -0.03219 -1.17041 D29 1.05223 0.00385 0.00000 0.02886 0.02771 1.07994 D30 -2.07263 0.00450 0.00000 0.05825 0.05744 -2.01519 D31 3.09199 -0.00359 0.00000 -0.03659 -0.03791 3.05408 D32 -0.03287 -0.00294 0.00000 -0.00720 -0.00818 -0.04105 D33 -0.86655 0.01136 0.00000 0.10379 0.10500 -0.76155 D34 2.29177 0.01202 0.00000 0.13318 0.13473 2.42651 D35 -0.95064 0.00149 0.00000 -0.00537 -0.00613 -0.95677 D36 3.13272 -0.00549 0.00000 -0.03458 -0.03377 3.09896 D37 0.97921 -0.01042 0.00000 -0.03478 -0.03376 0.94545 D38 -3.08482 0.00330 0.00000 -0.00391 -0.00454 -3.08936 D39 0.99854 -0.00369 0.00000 -0.03312 -0.03218 0.96636 D40 -1.15497 -0.00862 0.00000 -0.03332 -0.03217 -1.18714 D41 1.11566 0.00293 0.00000 0.01369 0.01289 1.12855 D42 -1.08416 -0.00405 0.00000 -0.01552 -0.01475 -1.09891 D43 3.04551 -0.00898 0.00000 -0.01573 -0.01474 3.03077 D44 2.98741 -0.00710 0.00000 -0.08385 -0.08519 2.90222 D45 -1.25374 -0.00797 0.00000 -0.09118 -0.09256 -1.34630 D46 0.83051 -0.01100 0.00000 -0.09683 -0.09816 0.73235 D47 1.00147 -0.00379 0.00000 -0.02264 -0.02177 0.97971 D48 3.04351 -0.00466 0.00000 -0.02997 -0.02913 3.01437 D49 -1.15543 -0.00769 0.00000 -0.03562 -0.03473 -1.19016 D50 -0.97153 0.00601 0.00000 0.06280 0.06348 -0.90805 D51 1.07050 0.00514 0.00000 0.05547 0.05611 1.12661 D52 -3.12844 0.00211 0.00000 0.04982 0.05051 -3.07792 D53 -0.01726 -0.00096 0.00000 -0.00221 -0.00182 -0.01908 D54 1.94867 -0.00658 0.00000 -0.06843 -0.06836 1.88031 D55 -1.61118 -0.01120 0.00000 -0.06247 -0.06135 -1.67253 D56 -2.11476 0.00885 0.00000 0.08549 0.08964 -2.02512 D57 -0.14884 0.00323 0.00000 0.01927 0.02311 -0.12573 D58 2.57450 -0.00139 0.00000 0.02522 0.03012 2.60462 D59 1.89622 -0.00353 0.00000 -0.03778 -0.03725 1.85897 D60 -2.42104 -0.00915 0.00000 -0.10401 -0.10378 -2.52483 D61 0.30229 -0.01377 0.00000 -0.09805 -0.09678 0.20552 D62 -1.25926 0.00112 0.00000 0.02326 0.02251 -1.23674 D63 2.08717 -0.00752 0.00000 -0.04042 -0.03996 2.04721 D64 0.67603 -0.00639 0.00000 -0.08073 -0.07952 0.59651 D65 -2.26073 -0.01503 0.00000 -0.14441 -0.14199 -2.40271 D66 2.87890 0.01388 0.00000 0.09875 0.09809 2.97700 D67 -0.05785 0.00524 0.00000 0.03506 0.03562 -0.02223 D68 1.45216 -0.01007 0.00000 -0.10397 -0.10247 1.34970 D69 -2.12190 0.00668 0.00000 0.03708 0.03990 -2.08200 D70 -3.13478 -0.00304 0.00000 -0.03321 -0.03358 3.11483 D71 -0.42566 0.01371 0.00000 0.10784 0.10879 -0.31687 D72 -0.41324 -0.00632 0.00000 -0.01722 -0.01628 -0.42952 D73 2.29588 0.01043 0.00000 0.12384 0.12609 2.42196 D74 -0.16477 0.00427 0.00000 0.03745 0.03729 -0.12748 D75 2.12943 0.00108 0.00000 0.00151 0.00133 2.13076 D76 -2.10076 -0.00121 0.00000 -0.01050 -0.01040 -2.11116 D77 -2.31247 0.00128 0.00000 0.01910 0.01903 -2.29343 D78 -0.01827 -0.00191 0.00000 -0.01685 -0.01693 -0.03520 D79 2.03473 -0.00420 0.00000 -0.02885 -0.02866 2.00607 D80 1.90622 0.00236 0.00000 0.02782 0.02774 1.93396 D81 -2.08276 -0.00083 0.00000 -0.00813 -0.00823 -2.09099 D82 -0.02976 -0.00312 0.00000 -0.02014 -0.01996 -0.04972 D83 -0.22397 0.00731 0.00000 0.04393 0.04286 -0.18111 D84 3.07824 0.00052 0.00000 -0.00529 -0.00562 3.07262 D85 0.38308 -0.00859 0.00000 -0.08172 -0.08355 0.29953 D86 -3.07839 0.00345 0.00000 0.00954 0.01300 -3.06539 Item Value Threshold Converged? Maximum Force 0.056116 0.000450 NO RMS Force 0.007979 0.000300 NO Maximum Displacement 0.250592 0.001800 NO RMS Displacement 0.048346 0.001200 NO Predicted change in Energy=-3.357541D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958765 -0.694973 1.452267 2 6 0 1.351502 -1.391896 0.328658 3 6 0 1.196955 1.330108 0.204711 4 6 0 0.955047 0.713795 1.428725 5 1 0 0.717695 -1.244188 2.374934 6 1 0 0.726330 1.299688 2.329707 7 6 0 -0.389391 -0.722517 -1.012697 8 1 0 -0.132567 -1.293751 -1.913563 9 6 0 -0.515170 0.642253 -1.138663 10 1 0 -0.267839 1.203422 -2.043418 11 1 0 1.106432 2.430486 0.183415 12 1 0 1.280205 -2.491699 0.328999 13 6 0 2.308929 0.758041 -0.615357 14 1 0 2.259700 1.151275 -1.662970 15 1 0 3.269723 1.124367 -0.159620 16 6 0 2.324340 -0.770269 -0.613545 17 1 0 2.247387 -1.190336 -1.646475 18 1 0 3.324083 -1.100539 -0.201163 19 6 0 -1.522070 -1.176565 -0.146200 20 6 0 -1.525746 1.117019 -0.147701 21 8 0 -1.986471 -2.256227 0.176193 22 8 0 -1.995249 2.191136 0.183045 23 8 0 -2.254733 -0.033769 0.225509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379291 0.000000 3 C 2.390416 2.729204 0.000000 4 C 1.408970 2.408581 1.391607 0.000000 5 H 1.100483 2.147271 3.400964 2.187543 0.000000 6 H 2.191484 3.411695 2.176700 1.098795 2.544292 7 C 2.809685 2.297393 2.865632 3.135450 3.601919 8 H 3.588643 2.690660 3.624825 4.047720 4.372254 9 C 3.267045 3.126542 2.282361 2.959415 4.174204 10 H 4.162725 3.871006 2.686216 3.713618 5.146251 11 H 3.376431 3.832983 1.104300 2.126203 4.296172 12 H 2.143194 1.102111 3.824734 3.404456 2.461412 13 C 2.865181 2.535757 1.495412 2.452188 3.934816 14 H 3.847827 3.355463 2.156303 3.384093 4.941729 15 H 3.353909 3.201494 2.114576 2.837099 4.306606 16 C 2.477508 1.490161 2.520342 2.871981 3.425917 17 H 3.392365 2.178162 3.298930 3.840927 4.302858 18 H 2.914283 2.063171 3.255372 3.400099 3.667446 19 C 2.990246 2.920492 3.714787 3.491412 3.373016 20 C 3.466411 3.847094 2.753671 2.966823 4.119710 21 O 3.569355 3.451432 4.795500 4.363759 3.629215 22 O 4.320503 4.905106 3.306358 3.526825 4.895497 23 O 3.502670 3.854878 3.711435 3.508457 3.862703 6 7 8 9 10 6 H 0.000000 7 C 4.062735 0.000000 8 H 5.046680 1.097190 0.000000 9 C 3.742077 1.376331 2.120134 0.000000 10 H 4.485741 2.187785 2.504203 1.093007 0.000000 11 H 2.455555 3.689119 4.449986 2.752319 2.890172 12 H 4.322525 2.778075 2.908623 3.898597 4.656041 13 C 3.386946 3.103364 3.443268 2.874508 2.979507 14 H 4.279571 3.309326 3.429853 2.869478 2.556544 15 H 3.563191 4.186626 4.527603 3.939083 4.008652 16 C 3.937143 2.743344 2.828510 3.214620 3.558003 17 H 4.931923 2.751932 2.397126 3.353801 3.494854 18 H 4.349104 3.819866 3.862392 4.319270 4.648015 19 C 4.161400 1.496642 2.251227 2.303678 3.291940 20 C 3.353023 2.328822 3.297125 1.492874 2.276739 21 O 4.964015 2.513243 2.954725 3.506389 4.455282 22 O 3.579082 3.535244 4.473230 2.517257 2.986078 23 O 3.884907 2.342440 3.266002 2.311720 3.259819 11 12 13 14 15 11 H 0.000000 12 H 4.927402 0.000000 13 C 2.209322 3.537074 0.000000 14 H 2.524984 4.265983 1.120067 0.000000 15 H 2.550185 4.156063 1.124729 1.811335 0.000000 16 C 3.516145 2.223045 1.528389 2.190389 2.165512 17 H 4.214336 2.555677 2.205259 2.341702 2.934921 18 H 4.187363 2.528603 2.157872 2.887985 2.225957 19 C 4.475319 3.131794 4.317333 4.692677 5.315613 20 C 2.960269 4.596025 3.879729 4.077600 4.795489 21 O 5.615281 3.278715 5.306866 5.746614 6.258495 22 O 3.110902 5.716541 4.606208 4.753280 5.382875 23 O 4.167944 4.306729 4.707551 5.034957 5.657669 16 17 18 19 20 16 C 0.000000 17 H 1.117731 0.000000 18 H 1.130762 1.804513 0.000000 19 C 3.895941 4.057071 4.847061 0.000000 20 C 4.313007 4.669770 5.333034 2.293587 0.000000 21 O 4.627618 4.731153 5.447935 1.218719 3.419936 22 O 5.297482 5.725509 6.267218 3.416680 1.218012 23 O 4.713210 5.011094 5.695896 1.407460 1.412452 21 22 23 21 O 0.000000 22 O 4.447376 0.000000 23 O 2.239132 2.240388 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 -1.002032 0.683483 1.442982 2 6 0 -1.408883 1.361951 0.313116 3 6 0 -1.231607 -1.360038 0.224210 4 6 0 -0.986254 -0.725391 1.438127 5 1 0 -0.759105 1.247011 2.356483 6 1 0 -0.745980 -1.297222 2.345116 7 6 0 0.328056 0.689700 -1.031924 8 1 0 0.059805 1.246635 -1.938396 9 6 0 0.464769 -0.675500 -1.140667 10 1 0 0.215813 -1.250795 -2.036056 11 1 0 -1.131690 -2.459784 0.216870 12 1 0 -1.347135 2.462232 0.298327 13 6 0 -2.354379 -0.808533 -0.595231 14 1 0 -2.309280 -1.215276 -1.637861 15 1 0 -3.308651 -1.176979 -0.127654 16 6 0 -2.383043 0.719476 -0.613607 17 1 0 -2.317178 1.126366 -1.652562 18 1 0 -3.382622 1.046625 -0.198348 19 6 0 1.462958 1.164979 -0.179841 20 6 0 1.486535 -1.128305 -0.150902 21 8 0 1.920278 2.252794 0.124778 22 8 0 1.967713 -2.193841 0.190639 23 8 0 2.208171 0.033578 0.201647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302304 0.8320057 0.6420818 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 465.2176728205 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.000011 -0.005345 0.007247 Ang= -1.03 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) = -0.261875527196E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9994 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 0.012313324 -0.005195865 0.004152758 2 6 0.001411464 0.005703098 0.001093039 3 6 0.025612586 0.009126965 0.023426135 4 6 -0.004806923 0.000898910 -0.013086703 5 1 -0.008232352 0.001587293 -0.000718552 6 1 -0.008271917 -0.001223577 -0.001428255 7 6 -0.024300618 -0.016052895 -0.019333257 8 1 0.011970024 -0.011291459 0.009875873 9 6 0.015877517 0.020226654 0.014553469 10 1 0.007482318 0.006915878 0.007607867 11 1 -0.006358093 -0.001017286 -0.008333609 12 1 -0.003241317 0.001020640 -0.005466206 13 6 -0.014512046 -0.007640906 -0.008965215 14 1 0.000280704 -0.001046269 -0.000469335 15 1 0.000249094 0.001536959 -0.000917485 16 6 0.004341735 0.000320783 0.005677723 17 1 -0.003047385 0.001299377 -0.000250235 18 1 0.002493405 -0.000014460 -0.004337106 19 6 0.002468121 0.000761120 -0.005905106 20 6 -0.017016301 -0.006806810 -0.028740191 21 8 0.001191095 0.000134726 0.002511358 22 8 0.004732753 0.000507888 0.006357699 23 8 -0.000637190 0.000249238 0.022695335 ------------------------------------------------------------------- Cartesian Forces: Max 0.028740191 RMS 0.009975350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015705958 RMS 0.003813363 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07914 0.00094 0.00217 0.00581 0.01120 Eigenvalues --- 0.01187 0.01233 0.01363 0.01467 0.01710 Eigenvalues --- 0.02025 0.02088 0.02498 0.02676 0.02957 Eigenvalues --- 0.03236 0.03399 0.03476 0.03660 0.03840 Eigenvalues --- 0.04027 0.04254 0.04286 0.04616 0.05159 Eigenvalues --- 0.06115 0.06370 0.06865 0.07266 0.08239 Eigenvalues --- 0.08372 0.08694 0.09902 0.10173 0.10857 Eigenvalues --- 0.11118 0.13172 0.13333 0.16515 0.25646 Eigenvalues --- 0.27357 0.29559 0.30848 0.31207 0.32005 Eigenvalues --- 0.32261 0.32365 0.32777 0.33356 0.34081 Eigenvalues --- 0.34122 0.36345 0.36416 0.37891 0.39351 Eigenvalues --- 0.40944 0.43454 0.49643 0.56210 0.66435 Eigenvalues --- 0.89597 1.13172 1.15585 Eigenvectors required to have negative eigenvalues: R8 R4 R7 R1 D55 1 0.60825 0.58758 -0.13036 -0.12352 0.12069 D58 D3 D20 D60 A25 1 0.11421 -0.10569 0.10507 -0.10234 -0.09938 RFO step: Lambda0=2.919049095D-05 Lambda=-2.85096965D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.938 Iteration 1 RMS(Cart)= 0.05318216 RMS(Int)= 0.00303720 Iteration 2 RMS(Cart)= 0.00266438 RMS(Int)= 0.00171991 Iteration 3 RMS(Cart)= 0.00000640 RMS(Int)= 0.00171989 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00171989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60648 -0.00024 0.00000 -0.00509 -0.00410 2.60239 R2 2.66257 0.00205 0.00000 0.01668 0.01696 2.67953 R3 2.07961 0.00041 0.00000 -0.00072 -0.00072 2.07890 R4 4.34144 -0.00504 0.00000 -0.01918 -0.01854 4.32290 R5 2.08269 -0.00081 0.00000 -0.00149 -0.00149 2.08120 R6 2.81600 0.00204 0.00000 -0.00172 -0.00267 2.81332 R7 2.62976 -0.00784 0.00000 -0.03500 -0.03578 2.59398 R8 4.31304 -0.00451 0.00000 -0.04207 -0.04283 4.27021 R9 2.08682 -0.00033 0.00000 -0.00385 -0.00385 2.08297 R10 2.82592 -0.00085 0.00000 -0.00632 -0.00544 2.82048 R11 2.07642 -0.00010 0.00000 0.00151 0.00151 2.07793 R12 2.07339 0.00057 0.00000 -0.00854 -0.00854 2.06485 R13 2.60089 0.01571 0.00000 0.02860 0.02912 2.63001 R14 2.82824 0.00090 0.00000 -0.00705 -0.00697 2.82127 R15 2.06548 -0.00105 0.00000 -0.00359 -0.00359 2.06190 R16 2.82112 -0.00068 0.00000 -0.00306 -0.00249 2.81863 R17 2.11662 0.00006 0.00000 0.00150 0.00150 2.11812 R18 2.12543 0.00034 0.00000 0.00294 0.00294 2.12837 R19 2.88824 0.00037 0.00000 -0.00626 -0.00634 2.88190 R20 2.11221 -0.00005 0.00000 0.00384 0.00384 2.11605 R21 2.13683 0.00063 0.00000 -0.00306 -0.00306 2.13377 R22 2.30305 0.00009 0.00000 0.00121 0.00121 2.30425 R23 2.65971 0.00468 0.00000 0.00540 0.00482 2.66454 R24 2.30171 0.00035 0.00000 0.00221 0.00221 2.30392 R25 2.66915 0.00442 0.00000 -0.00593 -0.00669 2.66245 A1 2.08558 -0.00114 0.00000 -0.00425 -0.00443 2.08114 A2 2.08657 0.00347 0.00000 0.02414 0.02251 2.10908 A3 2.10880 -0.00206 0.00000 -0.01437 -0.01597 2.09283 A4 1.68368 0.00083 0.00000 -0.00487 -0.00456 1.67912 A5 2.07778 0.00049 0.00000 0.01705 0.01589 2.09368 A6 2.08310 0.00109 0.00000 0.01911 0.01840 2.10150 A7 1.81513 -0.00435 0.00000 -0.05628 -0.05644 1.75870 A8 1.57479 -0.00041 0.00000 0.00008 0.00015 1.57494 A9 2.04734 0.00004 0.00000 -0.01087 -0.01130 2.03604 A10 1.82743 -0.00258 0.00000 -0.06211 -0.06082 1.76661 A11 2.03087 0.00179 0.00000 0.04768 0.04365 2.07452 A12 2.02883 0.00338 0.00000 0.04555 0.04126 2.07009 A13 1.80027 -0.00338 0.00000 -0.04453 -0.04337 1.75690 A14 1.69082 -0.00442 0.00000 -0.05179 -0.05101 1.63981 A15 2.01703 0.00167 0.00000 0.01045 0.00502 2.02205 A16 2.04548 0.00273 0.00000 0.01452 0.01333 2.05881 A17 2.11763 -0.00246 0.00000 -0.02007 -0.01986 2.09777 A18 2.11912 -0.00033 0.00000 0.00392 0.00417 2.12329 A19 1.72169 -0.00617 0.00000 -0.10790 -0.10368 1.61801 A20 1.99501 -0.00654 0.00000 -0.07293 -0.07186 1.92315 A21 1.71840 0.00100 0.00000 0.02068 0.02099 1.73938 A22 2.05161 0.00832 0.00000 0.10100 0.09382 2.14544 A23 2.08813 0.00078 0.00000 0.01059 0.00485 2.09299 A24 1.85944 -0.00029 0.00000 0.01136 0.00997 1.86941 A25 1.74815 0.00361 0.00000 0.07107 0.07049 1.81864 A26 1.73426 -0.00677 0.00000 -0.13224 -0.13254 1.60172 A27 1.59205 0.00507 0.00000 0.07375 0.07420 1.66626 A28 2.17024 0.00360 0.00000 0.03307 0.03480 2.20504 A29 1.89279 -0.00445 0.00000 -0.01788 -0.02118 1.87161 A30 2.14049 0.00034 0.00000 -0.01321 -0.01114 2.12935 A31 1.92402 0.00025 0.00000 0.00277 0.00224 1.92626 A32 1.86336 -0.00091 0.00000 -0.00765 -0.00758 1.85578 A33 1.97075 0.00165 0.00000 0.01535 0.01606 1.98681 A34 1.87778 -0.00010 0.00000 -0.00642 -0.00633 1.87145 A35 1.93116 0.00000 0.00000 -0.00586 -0.00594 1.92522 A36 1.89293 -0.00104 0.00000 0.00069 0.00030 1.89323 A37 1.99468 -0.00121 0.00000 -0.00330 -0.00504 1.98964 A38 1.96340 -0.00166 0.00000 -0.02323 -0.02272 1.94068 A39 1.79750 0.00431 0.00000 0.04249 0.04257 1.84007 A40 1.95413 0.00081 0.00000 -0.01148 -0.01150 1.94263 A41 1.87697 -0.00134 0.00000 0.00577 0.00584 1.88280 A42 1.86307 -0.00060 0.00000 -0.00385 -0.00373 1.85934 A43 2.36073 -0.00113 0.00000 -0.00330 -0.00361 2.35712 A44 1.87605 0.00427 0.00000 0.01789 0.01697 1.89302 A45 2.03878 -0.00258 0.00000 -0.00782 -0.00820 2.03058 A46 2.37696 -0.00153 0.00000 -0.01670 -0.01971 2.35725 A47 1.83969 0.00826 0.00000 0.04946 0.04755 1.88724 A48 2.03510 -0.00418 0.00000 -0.00152 -0.00422 2.03088 A49 1.89979 -0.00457 0.00000 -0.01662 -0.01801 1.88177 D1 -1.14334 -0.00168 0.00000 -0.01396 -0.01356 -1.15689 D2 -3.06260 0.00280 0.00000 0.05051 0.05158 -3.01102 D3 0.49588 -0.00150 0.00000 -0.01374 -0.01327 0.48261 D4 2.06944 -0.00589 0.00000 -0.10122 -0.10188 1.96757 D5 0.15018 -0.00141 0.00000 -0.03675 -0.03674 0.11344 D6 -2.57452 -0.00572 0.00000 -0.10100 -0.10159 -2.67611 D7 0.13360 -0.00315 0.00000 -0.05049 -0.05016 0.08344 D8 -3.05441 -0.00436 0.00000 -0.08995 -0.08969 3.13909 D9 -3.08011 0.00134 0.00000 0.03952 0.03892 -3.04119 D10 0.01506 0.00014 0.00000 0.00007 -0.00060 0.01446 D11 -3.10384 0.00283 0.00000 0.02326 0.02666 -3.07718 D12 0.98737 0.00019 0.00000 0.00992 0.00792 0.99529 D13 -0.97638 0.00225 0.00000 0.01086 0.01049 -0.96589 D14 -0.97223 0.00240 0.00000 0.02339 0.02681 -0.94542 D15 3.11899 -0.00024 0.00000 0.01005 0.00806 3.12705 D16 1.15523 0.00182 0.00000 0.01099 0.01064 1.16587 D17 1.09211 0.00172 0.00000 0.00431 0.00841 1.10052 D18 -1.09986 -0.00091 0.00000 -0.00902 -0.01034 -1.11020 D19 -3.06361 0.00114 0.00000 -0.00809 -0.00776 -3.07138 D20 -0.46879 0.00180 0.00000 0.01553 0.01531 -0.45347 D21 -2.72238 0.00325 0.00000 0.05614 0.05566 -2.66673 D22 1.56145 0.00228 0.00000 0.04710 0.04679 1.60824 D23 1.23387 0.00261 0.00000 0.01148 0.01158 1.24545 D24 -1.01972 0.00407 0.00000 0.05208 0.05193 -0.96780 D25 -3.01908 0.00309 0.00000 0.04305 0.04306 -2.97602 D26 3.08254 -0.00254 0.00000 -0.05403 -0.05360 3.02894 D27 0.82894 -0.00108 0.00000 -0.01342 -0.01325 0.81569 D28 -1.17041 -0.00206 0.00000 -0.02246 -0.02212 -1.19253 D29 1.07994 0.00213 0.00000 0.02949 0.02852 1.10846 D30 -2.01519 0.00339 0.00000 0.06966 0.06933 -1.94586 D31 3.05408 -0.00279 0.00000 -0.04164 -0.04412 3.00997 D32 -0.04105 -0.00153 0.00000 -0.00147 -0.00331 -0.04436 D33 -0.76155 0.00750 0.00000 0.10867 0.10982 -0.65173 D34 2.42651 0.00877 0.00000 0.14884 0.15063 2.57713 D35 -0.95677 -0.00013 0.00000 -0.01241 -0.01399 -0.97076 D36 3.09896 -0.00286 0.00000 -0.02578 -0.02526 3.07370 D37 0.94545 -0.00336 0.00000 -0.01014 -0.00777 0.93768 D38 -3.08936 0.00055 0.00000 -0.01825 -0.02037 -3.10973 D39 0.96636 -0.00218 0.00000 -0.03162 -0.03163 0.93473 D40 -1.18714 -0.00269 0.00000 -0.01598 -0.01414 -1.20128 D41 1.12855 0.00113 0.00000 -0.00051 -0.00144 1.12711 D42 -1.09891 -0.00160 0.00000 -0.01388 -0.01271 -1.11162 D43 3.03077 -0.00211 0.00000 0.00177 0.00479 3.03556 D44 2.90222 -0.00579 0.00000 -0.09404 -0.09480 2.80742 D45 -1.34630 -0.00629 0.00000 -0.10452 -0.10538 -1.45168 D46 0.73235 -0.00721 0.00000 -0.09976 -0.10068 0.63167 D47 0.97971 -0.00134 0.00000 -0.00677 -0.00595 0.97375 D48 3.01437 -0.00184 0.00000 -0.01725 -0.01654 2.99784 D49 -1.19016 -0.00275 0.00000 -0.01249 -0.01183 -1.20199 D50 -0.90805 0.00446 0.00000 0.06934 0.06905 -0.83900 D51 1.12661 0.00396 0.00000 0.05886 0.05847 1.18508 D52 -3.07792 0.00304 0.00000 0.06363 0.06318 -3.01475 D53 -0.01908 -0.00032 0.00000 0.00175 0.00250 -0.01658 D54 1.88031 -0.00465 0.00000 -0.09826 -0.09839 1.78192 D55 -1.67253 -0.00611 0.00000 -0.09862 -0.09730 -1.76983 D56 -2.02512 0.00697 0.00000 0.12981 0.13514 -1.88998 D57 -0.12573 0.00264 0.00000 0.02981 0.03425 -0.09148 D58 2.60462 0.00119 0.00000 0.02944 0.03534 2.63996 D59 1.85897 -0.00227 0.00000 -0.00041 0.00019 1.85916 D60 -2.52483 -0.00660 0.00000 -0.10041 -0.10070 -2.62553 D61 0.20552 -0.00805 0.00000 -0.10078 -0.09961 0.10590 D62 -1.23674 0.00137 0.00000 0.02832 0.02756 -1.20918 D63 2.04721 -0.00378 0.00000 -0.03450 -0.03368 2.01354 D64 0.59651 -0.00510 0.00000 -0.08391 -0.08111 0.51541 D65 -2.40271 -0.01026 0.00000 -0.14673 -0.14235 -2.54506 D66 2.97700 0.00820 0.00000 0.09570 0.09423 3.07122 D67 -0.02223 0.00305 0.00000 0.03288 0.03298 0.01076 D68 1.34970 -0.00730 0.00000 -0.11646 -0.11551 1.23419 D69 -2.08200 0.00407 0.00000 0.02789 0.03014 -2.05186 D70 3.11483 -0.00212 0.00000 -0.01746 -0.01799 3.09684 D71 -0.31687 0.00925 0.00000 0.12689 0.12766 -0.18921 D72 -0.42952 -0.00259 0.00000 -0.00459 -0.00370 -0.43322 D73 2.42196 0.00878 0.00000 0.13977 0.14195 2.56391 D74 -0.12748 0.00309 0.00000 0.04318 0.04253 -0.08494 D75 2.13076 0.00041 0.00000 -0.00312 -0.00346 2.12729 D76 -2.11116 -0.00068 0.00000 -0.01069 -0.01086 -2.12201 D77 -2.29343 0.00153 0.00000 0.03265 0.03219 -2.26125 D78 -0.03520 -0.00115 0.00000 -0.01365 -0.01381 -0.04901 D79 2.00607 -0.00224 0.00000 -0.02122 -0.02120 1.98487 D80 1.93396 0.00227 0.00000 0.04341 0.04306 1.97702 D81 -2.09099 -0.00041 0.00000 -0.00289 -0.00294 -2.09393 D82 -0.04972 -0.00150 0.00000 -0.01046 -0.01033 -0.06005 D83 -0.18111 0.00382 0.00000 0.05160 0.05109 -0.13002 D84 3.07262 -0.00025 0.00000 0.00218 0.00287 3.07550 D85 0.29953 -0.00694 0.00000 -0.10324 -0.10472 0.19480 D86 -3.06539 0.00182 0.00000 0.00280 0.00487 -3.06052 Item Value Threshold Converged? Maximum Force 0.015706 0.000450 NO RMS Force 0.003813 0.000300 NO Maximum Displacement 0.298153 0.001800 NO RMS Displacement 0.053138 0.001200 NO Predicted change in Energy=-1.985608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950443 -0.687924 1.448375 2 6 0 1.356741 -1.380112 0.329328 3 6 0 1.244644 1.352094 0.235210 4 6 0 0.940557 0.729707 1.420284 5 1 0 0.620365 -1.220997 2.352317 6 1 0 0.616815 1.298095 2.304157 7 6 0 -0.388891 -0.741266 -1.003964 8 1 0 -0.051357 -1.366607 -1.833997 9 6 0 -0.452322 0.646958 -1.079822 10 1 0 -0.110063 1.265368 -1.911055 11 1 0 1.119894 2.444741 0.160766 12 1 0 1.253220 -2.475949 0.292761 13 6 0 2.302289 0.757040 -0.633674 14 1 0 2.206818 1.140488 -1.682570 15 1 0 3.287324 1.126743 -0.231750 16 6 0 2.319412 -0.767886 -0.627129 17 1 0 2.182760 -1.180719 -1.659004 18 1 0 3.340821 -1.101567 -0.280225 19 6 0 -1.530994 -1.187235 -0.152132 20 6 0 -1.539101 1.090654 -0.159615 21 8 0 -1.982911 -2.267112 0.189146 22 8 0 -1.989009 2.169205 0.187818 23 8 0 -2.259599 -0.048856 0.249563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377123 0.000000 3 C 2.391652 2.736124 0.000000 4 C 1.417944 2.411375 1.372674 0.000000 5 H 1.100104 2.158715 3.390083 2.185510 0.000000 6 H 2.188137 3.408846 2.162782 1.099594 2.519555 7 C 2.794750 2.287580 2.930213 3.131799 3.537423 8 H 3.498311 2.581259 3.654117 3.996094 4.242362 9 C 3.184564 3.060626 2.259695 2.863126 4.052097 10 H 4.028125 3.764226 2.539529 3.533915 4.989176 11 H 3.391201 3.835885 1.102262 2.135390 4.300007 12 H 2.150384 1.101323 3.828486 3.412520 2.493427 13 C 2.872340 2.527618 1.492535 2.464508 3.956974 14 H 3.837237 3.335235 2.156023 3.376368 4.936979 15 H 3.402477 3.213454 2.107457 2.897269 4.393399 16 C 2.487606 1.488746 2.528452 2.887200 3.459648 17 H 3.378943 2.162297 3.298977 3.830771 4.305043 18 H 2.978769 2.094210 3.268040 3.465048 3.787535 19 C 2.994740 2.933943 3.781851 3.500818 3.301780 20 C 3.456415 3.837923 2.823735 2.962275 4.039410 21 O 3.561469 3.458279 4.849525 4.363862 3.542698 22 O 4.288656 4.879725 3.335630 3.489052 4.794513 23 O 3.485676 3.854416 3.773936 3.495390 3.753623 6 7 8 9 10 6 H 0.000000 7 C 4.014237 0.000000 8 H 4.967032 1.092674 0.000000 9 C 3.608095 1.391741 2.187235 0.000000 10 H 4.277550 2.219716 2.633757 1.091109 0.000000 11 H 2.482340 3.712636 4.458395 2.691272 2.682565 12 H 4.323672 2.717931 2.730506 3.813845 4.551132 13 C 3.429929 3.102336 3.389735 2.792678 2.776607 14 H 4.294990 3.277074 3.377546 2.770904 2.331468 15 H 3.686706 4.195274 4.464390 3.864502 3.792297 16 C 3.969830 2.734523 2.726819 3.144714 3.418324 17 H 4.929842 2.689904 2.248656 3.258759 3.362129 18 H 4.456188 3.816329 3.740498 4.252603 4.491168 19 C 4.101623 1.492952 2.247258 2.321294 3.335883 20 C 3.280424 2.322033 3.324916 1.491555 2.267204 21 O 4.893113 2.508509 2.938523 3.527717 4.516284 22 O 3.468147 3.528677 4.510454 2.507100 2.958483 23 O 3.782776 2.355910 3.309686 2.348972 3.319029 11 12 13 14 15 11 H 0.000000 12 H 4.924266 0.000000 13 C 2.208512 3.522932 0.000000 14 H 2.506066 4.229646 1.120862 0.000000 15 H 2.566892 4.170382 1.126284 1.809021 0.000000 16 C 3.518607 2.213694 1.525037 2.183696 2.163978 17 H 4.193472 2.520130 2.195564 2.321452 2.929419 18 H 4.207527 2.564238 2.158216 2.877385 2.229479 19 C 4.507368 3.100091 4.325061 4.661736 5.345748 20 C 3.001075 4.552182 3.884882 4.043982 4.827099 21 O 5.641788 3.244517 5.308999 5.715671 6.282578 22 O 3.121207 5.665732 4.591764 4.707608 5.394669 23 O 4.200820 4.269959 4.715973 5.009647 5.690523 16 17 18 19 20 16 C 0.000000 17 H 1.119764 0.000000 18 H 1.129142 1.802333 0.000000 19 C 3.902192 4.007827 4.874252 0.000000 20 C 4.308232 4.610808 5.351077 2.277916 0.000000 21 O 4.628603 4.684946 5.470003 1.219358 3.404878 22 O 5.277606 5.660070 6.270893 3.404561 1.219180 23 O 4.717302 4.965712 5.723075 1.410011 1.408910 21 22 23 21 O 0.000000 22 O 4.436322 0.000000 23 O 2.236262 2.235358 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953294 0.683835 1.453893 2 6 0 -1.374916 1.375791 0.340385 3 6 0 -1.302515 -1.358158 0.258775 4 6 0 -0.963525 -0.733923 1.433360 5 1 0 -0.595824 1.216950 2.347332 6 1 0 -0.627978 -1.302165 2.312915 7 6 0 0.331574 0.705913 -1.027891 8 1 0 -0.015776 1.331572 -1.853625 9 6 0 0.374208 -0.683431 -1.097531 10 1 0 0.005012 -1.301328 -1.917541 11 1 0 -1.194489 -2.452800 0.187564 12 1 0 -1.257183 2.469883 0.295518 13 6 0 -2.371011 -0.753001 -0.589613 14 1 0 -2.304257 -1.143158 -1.638256 15 1 0 -3.351818 -1.106927 -0.163853 16 6 0 -2.367020 0.772030 -0.591048 17 1 0 -2.247774 1.177584 -1.627955 18 1 0 -3.375749 1.121630 -0.223340 19 6 0 1.498429 1.140406 -0.204137 20 6 0 1.475055 -1.137385 -0.199312 21 8 0 1.972652 2.215665 0.121078 22 8 0 1.917737 -2.220258 0.143932 23 8 0 2.220102 -0.005872 0.187483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2371972 0.8353098 0.6423951 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 465.8685281383 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.004102 -0.006769 0.010279 Ang= -1.49 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) = -0.460334279440E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 0.008634389 -0.001380794 0.000294836 2 6 0.003052359 0.003220699 0.005821212 3 6 0.021124365 0.009873950 0.006996950 4 6 -0.004485013 -0.007451421 0.001171211 5 1 -0.005083748 0.000606161 -0.001342202 6 1 -0.005510709 -0.000858935 -0.001213761 7 6 -0.018914396 0.006768254 -0.015071331 8 1 0.008128272 -0.005400091 0.006469379 9 6 -0.000161332 -0.008233727 0.006932830 10 1 0.004905890 0.003149235 0.004970672 11 1 -0.003702135 -0.000180230 -0.004615247 12 1 -0.001831925 0.000382886 -0.002626593 13 6 -0.007056083 -0.003151423 -0.005047209 14 1 0.000201712 -0.000489924 -0.000250923 15 1 0.000275944 0.000938849 -0.001136348 16 6 0.002310844 0.000680957 0.003412575 17 1 -0.001204773 0.001020346 -0.000388259 18 1 0.000553316 -0.000589172 -0.002103191 19 6 0.000393646 -0.000134881 -0.002179373 20 6 -0.008562840 0.001255751 -0.013776084 21 8 0.000764082 -0.000074243 0.000815833 22 8 0.001599518 0.000926312 0.002886181 23 8 0.004568618 -0.000878557 0.009978843 ------------------------------------------------------------------- Cartesian Forces: Max 0.021124365 RMS 0.005854525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682711 RMS 0.001884868 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08012 0.00100 0.00217 0.00615 0.01118 Eigenvalues --- 0.01179 0.01277 0.01345 0.01515 0.01650 Eigenvalues --- 0.02011 0.02066 0.02485 0.02671 0.02779 Eigenvalues --- 0.03241 0.03289 0.03467 0.03581 0.03827 Eigenvalues --- 0.03958 0.04205 0.04262 0.04478 0.05109 Eigenvalues --- 0.06045 0.06300 0.06850 0.07236 0.08226 Eigenvalues --- 0.08269 0.08340 0.09868 0.10140 0.10528 Eigenvalues --- 0.10882 0.13089 0.13141 0.16362 0.25441 Eigenvalues --- 0.27228 0.29505 0.30826 0.31125 0.31950 Eigenvalues --- 0.32260 0.32364 0.32774 0.33337 0.33964 Eigenvalues --- 0.34118 0.36339 0.36403 0.37873 0.39310 Eigenvalues --- 0.40867 0.43400 0.49585 0.55937 0.66278 Eigenvalues --- 0.89274 1.13160 1.15579 Eigenvectors required to have negative eigenvalues: R8 R4 R7 R1 D58 1 0.60083 0.58207 -0.12878 -0.12413 0.11834 D60 D6 D3 D20 D55 1 -0.11740 -0.11135 -0.10737 0.10594 0.10299 RFO step: Lambda0=6.597664505D-04 Lambda=-1.14505608D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05265284 RMS(Int)= 0.00192016 Iteration 2 RMS(Cart)= 0.00189030 RMS(Int)= 0.00111213 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00111213 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60239 -0.00312 0.00000 0.01067 0.01065 2.61304 R2 2.67953 -0.00218 0.00000 -0.01438 -0.01497 2.66455 R3 2.07890 0.00013 0.00000 0.00035 0.00035 2.07924 R4 4.32290 0.00231 0.00000 -0.11813 -0.11831 4.20459 R5 2.08120 -0.00012 0.00000 0.00006 0.00006 2.08126 R6 2.81332 0.00135 0.00000 0.00099 0.00086 2.81418 R7 2.59398 0.00486 0.00000 0.04749 0.04696 2.64094 R8 4.27021 0.00266 0.00000 -0.08331 -0.08286 4.18735 R9 2.08297 0.00055 0.00000 -0.00281 -0.00281 2.08016 R10 2.82048 -0.00043 0.00000 -0.01124 -0.01100 2.80948 R11 2.07793 0.00020 0.00000 -0.00067 -0.00067 2.07726 R12 2.06485 0.00069 0.00000 -0.00261 -0.00261 2.06224 R13 2.63001 -0.00295 0.00000 0.01244 0.01337 2.64338 R14 2.82127 -0.00063 0.00000 -0.00490 -0.00490 2.81637 R15 2.06190 -0.00046 0.00000 0.00012 0.00012 2.06202 R16 2.81863 0.00036 0.00000 -0.00526 -0.00495 2.81368 R17 2.11812 0.00005 0.00000 0.00244 0.00244 2.12056 R18 2.12837 0.00014 0.00000 0.00146 0.00146 2.12983 R19 2.88190 -0.00045 0.00000 -0.00546 -0.00531 2.87659 R20 2.11605 0.00013 0.00000 0.00429 0.00429 2.12034 R21 2.13377 0.00003 0.00000 -0.00430 -0.00430 2.12947 R22 2.30425 0.00001 0.00000 0.00105 0.00105 2.30530 R23 2.66454 0.00027 0.00000 -0.00036 -0.00082 2.66371 R24 2.30392 0.00105 0.00000 0.00175 0.00175 2.30566 R25 2.66245 0.00097 0.00000 -0.00208 -0.00244 2.66001 A1 2.08114 0.00015 0.00000 -0.00441 -0.00510 2.07605 A2 2.10908 0.00070 0.00000 0.00258 0.00113 2.11021 A3 2.09283 -0.00089 0.00000 0.00049 -0.00105 2.09178 A4 1.67912 -0.00020 0.00000 -0.02007 -0.02105 1.65807 A5 2.09368 -0.00039 0.00000 0.00806 0.00652 2.10019 A6 2.10150 0.00162 0.00000 0.00565 0.00611 2.10761 A7 1.75870 -0.00207 0.00000 -0.05058 -0.04994 1.70876 A8 1.57494 0.00026 0.00000 0.05449 0.05456 1.62950 A9 2.03604 -0.00051 0.00000 -0.00776 -0.00681 2.02923 A10 1.76661 -0.00366 0.00000 -0.09509 -0.09436 1.67225 A11 2.07452 0.00171 0.00000 0.02097 0.01681 2.09134 A12 2.07009 0.00136 0.00000 0.01807 0.01692 2.08701 A13 1.75690 -0.00152 0.00000 -0.02441 -0.02410 1.73281 A14 1.63981 -0.00041 0.00000 0.01678 0.01638 1.65620 A15 2.02205 -0.00023 0.00000 0.01431 0.01332 2.03537 A16 2.05881 -0.00004 0.00000 0.00291 0.00255 2.06136 A17 2.09777 -0.00074 0.00000 0.00323 0.00290 2.10068 A18 2.12329 0.00069 0.00000 -0.00958 -0.00984 2.11345 A19 1.61801 -0.00318 0.00000 -0.09538 -0.09291 1.52510 A20 1.92315 -0.00180 0.00000 -0.04715 -0.04648 1.87667 A21 1.73938 -0.00124 0.00000 0.03326 0.03318 1.77257 A22 2.14544 0.00291 0.00000 0.06170 0.05619 2.20162 A23 2.09299 0.00004 0.00000 0.00719 0.00505 2.09803 A24 1.86941 0.00088 0.00000 0.00285 0.00274 1.87215 A25 1.81864 0.00183 0.00000 0.05987 0.05895 1.87759 A26 1.60172 -0.00385 0.00000 -0.11834 -0.11796 1.48376 A27 1.66626 0.00182 0.00000 0.07989 0.07911 1.74537 A28 2.20504 0.00101 0.00000 0.01653 0.01725 2.22229 A29 1.87161 0.00009 0.00000 -0.00342 -0.00651 1.86511 A30 2.12935 -0.00083 0.00000 -0.01460 -0.01210 2.11725 A31 1.92626 0.00055 0.00000 0.00254 0.00249 1.92875 A32 1.85578 0.00024 0.00000 0.00489 0.00495 1.86073 A33 1.98681 -0.00068 0.00000 0.00563 0.00550 1.99231 A34 1.87145 -0.00050 0.00000 -0.01160 -0.01160 1.85985 A35 1.92522 0.00019 0.00000 -0.00847 -0.00843 1.91679 A36 1.89323 0.00018 0.00000 0.00654 0.00651 1.89974 A37 1.98964 0.00025 0.00000 0.00161 0.00073 1.99037 A38 1.94068 -0.00059 0.00000 -0.01784 -0.01778 1.92290 A39 1.84007 0.00130 0.00000 0.02990 0.02976 1.86982 A40 1.94263 -0.00077 0.00000 -0.01996 -0.02006 1.92257 A41 1.88280 0.00014 0.00000 0.01355 0.01340 1.89621 A42 1.85934 -0.00021 0.00000 -0.00334 -0.00314 1.85620 A43 2.35712 -0.00038 0.00000 -0.00332 -0.00337 2.35375 A44 1.89302 0.00057 0.00000 0.00808 0.00692 1.89995 A45 2.03058 -0.00005 0.00000 -0.00125 -0.00131 2.02927 A46 2.35725 0.00015 0.00000 -0.00881 -0.01022 2.34702 A47 1.88724 0.00075 0.00000 0.02009 0.01836 1.90560 A48 2.03088 -0.00026 0.00000 0.00064 -0.00075 2.03013 A49 1.88177 -0.00130 0.00000 -0.00204 -0.00356 1.87821 D1 -1.15689 -0.00098 0.00000 -0.02306 -0.02212 -1.17901 D2 -3.01102 0.00172 0.00000 0.04744 0.04847 -2.96255 D3 0.48261 -0.00055 0.00000 0.02953 0.03007 0.51268 D4 1.96757 -0.00387 0.00000 -0.11433 -0.11396 1.85361 D5 0.11344 -0.00117 0.00000 -0.04382 -0.04337 0.07007 D6 -2.67611 -0.00344 0.00000 -0.06174 -0.06177 -2.73788 D7 0.08344 -0.00186 0.00000 -0.05558 -0.05540 0.02804 D8 3.13909 -0.00295 0.00000 -0.10066 -0.10108 3.03801 D9 -3.04119 0.00098 0.00000 0.03480 0.03543 -3.00576 D10 0.01446 -0.00011 0.00000 -0.01028 -0.01025 0.00421 D11 -3.07718 0.00218 0.00000 0.02376 0.02615 -3.05103 D12 0.99529 0.00110 0.00000 0.01766 0.01664 1.01193 D13 -0.96589 0.00131 0.00000 0.01474 0.01474 -0.95115 D14 -0.94542 0.00121 0.00000 0.01379 0.01667 -0.92875 D15 3.12705 0.00013 0.00000 0.00769 0.00717 3.13421 D16 1.16587 0.00033 0.00000 0.00476 0.00527 1.17114 D17 1.10052 0.00053 0.00000 0.01243 0.01471 1.11523 D18 -1.11020 -0.00055 0.00000 0.00633 0.00521 -1.10499 D19 -3.07138 -0.00035 0.00000 0.00341 0.00331 -3.06807 D20 -0.45347 0.00022 0.00000 -0.02483 -0.02475 -0.47823 D21 -2.66673 0.00157 0.00000 0.01622 0.01625 -2.65047 D22 1.60824 0.00138 0.00000 0.01217 0.01235 1.62059 D23 1.24545 0.00027 0.00000 -0.01543 -0.01588 1.22958 D24 -0.96780 0.00162 0.00000 0.02562 0.02513 -0.94267 D25 -2.97602 0.00143 0.00000 0.02157 0.02122 -2.95479 D26 3.02894 -0.00198 0.00000 -0.04515 -0.04491 2.98404 D27 0.81569 -0.00063 0.00000 -0.00410 -0.00390 0.81179 D28 -1.19253 -0.00083 0.00000 -0.00816 -0.00781 -1.20033 D29 1.10846 0.00158 0.00000 0.04033 0.03945 1.14791 D30 -1.94586 0.00276 0.00000 0.08542 0.08481 -1.86105 D31 3.00997 -0.00196 0.00000 -0.04272 -0.04348 2.96649 D32 -0.04436 -0.00077 0.00000 0.00238 0.00188 -0.04248 D33 -0.65173 0.00382 0.00000 0.07141 0.07184 -0.57989 D34 2.57713 0.00500 0.00000 0.11651 0.11720 2.69433 D35 -0.97076 -0.00055 0.00000 -0.03297 -0.03415 -1.00491 D36 3.07370 -0.00073 0.00000 -0.02376 -0.02334 3.05036 D37 0.93768 0.00044 0.00000 -0.00105 0.00169 0.93937 D38 -3.10973 -0.00058 0.00000 -0.01361 -0.01657 -3.12629 D39 0.93473 -0.00075 0.00000 -0.00440 -0.00576 0.92897 D40 -1.20128 0.00042 0.00000 0.01831 0.01926 -1.18202 D41 1.12711 0.00003 0.00000 -0.02828 -0.02990 1.09721 D42 -1.11162 -0.00015 0.00000 -0.01906 -0.01910 -1.13071 D43 3.03556 0.00103 0.00000 0.00364 0.00593 3.04149 D44 2.80742 -0.00393 0.00000 -0.06727 -0.06733 2.74008 D45 -1.45168 -0.00410 0.00000 -0.07697 -0.07703 -1.52871 D46 0.63167 -0.00411 0.00000 -0.06228 -0.06226 0.56941 D47 0.97375 0.00026 0.00000 0.02928 0.02930 1.00305 D48 2.99784 0.00009 0.00000 0.01958 0.01961 3.01745 D49 -1.20199 0.00009 0.00000 0.03427 0.03437 -1.16762 D50 -0.83900 0.00222 0.00000 0.04540 0.04535 -0.79365 D51 1.18508 0.00205 0.00000 0.03571 0.03566 1.22075 D52 -3.01475 0.00205 0.00000 0.05039 0.05043 -2.96432 D53 -0.01658 0.00097 0.00000 0.01572 0.01620 -0.00038 D54 1.78192 -0.00215 0.00000 -0.08393 -0.08427 1.69766 D55 -1.76983 -0.00172 0.00000 -0.09222 -0.09182 -1.86165 D56 -1.88998 0.00491 0.00000 0.14358 0.14662 -1.74336 D57 -0.09148 0.00179 0.00000 0.04393 0.04615 -0.04532 D58 2.63996 0.00223 0.00000 0.03563 0.03860 2.67856 D59 1.85916 -0.00082 0.00000 0.03474 0.03511 1.89427 D60 -2.62553 -0.00395 0.00000 -0.06491 -0.06535 -2.69087 D61 0.10590 -0.00351 0.00000 -0.07320 -0.07290 0.03300 D62 -1.20918 0.00139 0.00000 0.02771 0.02733 -1.18185 D63 2.01354 -0.00107 0.00000 -0.03016 -0.02977 1.98376 D64 0.51541 -0.00312 0.00000 -0.06300 -0.06127 0.45414 D65 -2.54506 -0.00558 0.00000 -0.12087 -0.11837 -2.66344 D66 3.07122 0.00359 0.00000 0.06461 0.06362 3.13484 D67 0.01076 0.00113 0.00000 0.00675 0.00652 0.01727 D68 1.23419 -0.00371 0.00000 -0.08612 -0.08617 1.14802 D69 -2.05186 0.00214 0.00000 0.02414 0.02452 -2.02734 D70 3.09684 -0.00110 0.00000 0.00514 0.00519 3.10203 D71 -0.18921 0.00475 0.00000 0.11540 0.11588 -0.07333 D72 -0.43322 -0.00017 0.00000 0.00604 0.00648 -0.42674 D73 2.56391 0.00568 0.00000 0.11631 0.11718 2.68109 D74 -0.08494 0.00125 0.00000 0.03448 0.03421 -0.05073 D75 2.12729 -0.00001 0.00000 -0.00549 -0.00560 2.12169 D76 -2.12201 -0.00060 0.00000 -0.01252 -0.01268 -2.13469 D77 -2.26125 0.00088 0.00000 0.03358 0.03346 -2.22779 D78 -0.04901 -0.00038 0.00000 -0.00639 -0.00635 -0.05536 D79 1.98487 -0.00097 0.00000 -0.01343 -0.01343 1.97144 D80 1.97702 0.00126 0.00000 0.04852 0.04840 2.02542 D81 -2.09393 0.00000 0.00000 0.00855 0.00859 -2.08535 D82 -0.06005 -0.00058 0.00000 0.00152 0.00151 -0.05854 D83 -0.13002 0.00199 0.00000 0.06700 0.06700 -0.06302 D84 3.07550 0.00007 0.00000 0.02161 0.02206 3.09755 D85 0.19480 -0.00418 0.00000 -0.11026 -0.11098 0.08382 D86 -3.06052 0.00045 0.00000 -0.02472 -0.02412 -3.08464 Item Value Threshold Converged? Maximum Force 0.005683 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.252097 0.001800 NO RMS Displacement 0.053071 0.001200 NO Predicted change in Energy=-7.165817D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.921269 -0.681230 1.417029 2 6 0 1.343418 -1.363704 0.290955 3 6 0 1.287135 1.372681 0.214721 4 6 0 0.905078 0.728519 1.394619 5 1 0 0.506118 -1.220007 2.281901 6 1 0 0.483411 1.292785 2.238497 7 6 0 -0.390049 -0.756723 -0.964898 8 1 0 0.005954 -1.413976 -1.740860 9 6 0 -0.414703 0.641398 -1.001404 10 1 0 -0.012661 1.290108 -1.781272 11 1 0 1.129422 2.456767 0.107057 12 1 0 1.208501 -2.454354 0.218397 13 6 0 2.331868 0.762495 -0.649297 14 1 0 2.236246 1.134053 -1.703825 15 1 0 3.324424 1.134566 -0.266339 16 6 0 2.339325 -0.759663 -0.636958 17 1 0 2.189757 -1.155451 -1.676161 18 1 0 3.357354 -1.112272 -0.306633 19 6 0 -1.537905 -1.197545 -0.122714 20 6 0 -1.551303 1.075886 -0.143329 21 8 0 -1.981102 -2.277803 0.230566 22 8 0 -1.997552 2.158032 0.200874 23 8 0 -2.246150 -0.059698 0.313862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382759 0.000000 3 C 2.407894 2.738026 0.000000 4 C 1.410020 2.405746 1.397524 0.000000 5 H 1.100289 2.164622 3.406648 2.177887 0.000000 6 H 2.182490 3.404330 2.178996 1.099240 2.513269 7 C 2.720080 2.224972 2.956148 3.074186 3.399920 8 H 3.368528 2.433024 3.637469 3.902555 4.058373 9 C 3.063166 2.963378 2.215850 2.736848 3.884949 10 H 3.871373 3.629847 2.383334 3.353194 4.804080 11 H 3.406814 3.830876 1.100776 2.166792 4.317073 12 H 2.159442 1.101356 3.827845 3.406794 2.504996 13 C 2.888569 2.526228 1.486715 2.492885 3.981909 14 H 3.842415 3.318898 2.153735 3.396591 4.941757 15 H 3.450507 3.236714 2.106814 2.962582 4.469943 16 C 2.497178 1.489201 2.525739 2.898114 3.477400 17 H 3.376651 2.151558 3.283537 3.824845 4.301751 18 H 3.015181 2.115719 3.276066 3.506627 3.852488 19 C 2.947020 2.915605 3.834160 3.461241 3.156059 20 C 3.411128 3.810461 2.876286 2.918862 3.922480 21 O 3.518594 3.448428 4.899762 4.327011 3.393107 22 O 4.249702 4.855185 3.377297 3.448738 4.691502 23 O 3.411133 3.819156 3.813876 3.423384 3.576937 6 7 8 9 10 6 H 0.000000 7 C 3.901943 0.000000 8 H 4.836300 1.091291 0.000000 9 C 3.424598 1.398814 2.224479 0.000000 10 H 4.050264 2.235711 2.704450 1.091172 0.000000 11 H 2.513010 3.712735 4.433918 2.628416 2.496244 12 H 4.318287 2.614862 2.523330 3.702213 4.417115 13 C 3.469489 3.133123 3.367256 2.771695 2.656419 14 H 4.317352 3.319409 3.386448 2.786330 2.255645 15 H 3.790856 4.226378 4.436386 3.842474 3.668155 16 C 3.990640 2.749007 2.662958 3.111344 3.323079 17 H 4.922400 2.705602 2.200004 3.235301 3.292788 18 H 4.530070 3.821356 3.657856 4.217401 4.393517 19 C 3.982810 1.490359 2.246940 2.327099 3.356427 20 C 3.140096 2.319901 3.343138 1.488937 2.257469 21 O 4.780660 2.504849 2.929353 3.534557 4.544474 22 O 3.325017 3.526881 4.532506 2.500213 2.936322 23 O 3.603323 2.359276 3.335854 2.361284 3.346645 11 12 13 14 15 11 H 0.000000 12 H 4.913019 0.000000 13 C 2.210997 3.516100 0.000000 14 H 2.500786 4.198555 1.122154 0.000000 15 H 2.589533 4.194335 1.127059 1.802915 0.000000 16 C 3.516085 2.209609 1.522226 2.176004 2.166998 17 H 4.165609 2.497871 2.180175 2.290143 2.918775 18 H 4.227631 2.587356 2.164207 2.873153 2.247440 19 C 4.530058 3.039518 4.369689 4.709615 5.394591 20 C 3.025857 4.495549 3.928515 4.096835 4.877632 21 O 5.666283 3.194508 5.349699 5.759224 6.327700 22 O 3.142611 5.617222 4.627547 4.754099 5.439596 23 O 4.215430 4.204534 4.749939 5.058456 5.726622 16 17 18 19 20 16 C 0.000000 17 H 1.122034 0.000000 18 H 1.126867 1.800209 0.000000 19 C 3.935620 4.038618 4.899454 0.000000 20 C 4.330116 4.617789 5.376767 2.273565 0.000000 21 O 4.660841 4.721371 5.490551 1.219913 3.401729 22 O 5.293715 5.660034 6.295035 3.402335 1.220104 23 O 4.735039 4.983788 5.735171 1.409577 1.407618 21 22 23 21 O 0.000000 22 O 4.435966 0.000000 23 O 2.235437 2.234479 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867123 0.690030 1.439594 2 6 0 -1.325541 1.381995 0.333674 3 6 0 -1.362042 -1.355018 0.268789 4 6 0 -0.897821 -0.719566 1.423679 5 1 0 -0.389845 1.217978 2.278708 6 1 0 -0.450887 -1.294352 2.247208 7 6 0 0.318938 0.714407 -1.008159 8 1 0 -0.095799 1.381529 -1.765693 9 6 0 0.296321 -0.683892 -1.038655 10 1 0 -0.166966 -1.321846 -1.792999 11 1 0 -1.245417 -2.444041 0.158630 12 1 0 -1.159354 2.467403 0.248487 13 6 0 -2.430424 -0.714074 -0.542427 14 1 0 -2.402454 -1.092221 -1.598577 15 1 0 -3.413014 -1.052224 -0.106039 16 6 0 -2.387895 0.807550 -0.537611 17 1 0 -2.280411 1.194629 -1.585264 18 1 0 -3.375192 1.194338 -0.156206 19 6 0 1.523156 1.120465 -0.229604 20 6 0 1.461777 -1.152251 -0.239101 21 8 0 2.019081 2.186908 0.094349 22 8 0 1.890200 -2.247179 0.086844 23 8 0 2.216127 -0.038362 0.175140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556726 0.8396504 0.6400853 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 466.9103009367 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.001417 -0.011274 0.008476 Ang= -1.62 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) = -0.516702881994E-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 0.004940336 0.000476247 -0.001109377 2 6 0.003194182 0.001717101 0.006135809 3 6 0.002677498 -0.006588443 0.023481003 4 6 0.005261086 0.005247087 -0.016025524 5 1 -0.002051681 0.000190551 -0.000653345 6 1 -0.002138291 -0.000269726 -0.001023561 7 6 -0.008806234 0.007211311 -0.008564219 8 1 0.002813385 -0.001584331 0.001590371 9 6 -0.004049775 -0.008735302 -0.001235010 10 1 0.000551715 0.000480845 0.000270532 11 1 -0.001268397 -0.000064643 -0.001185749 12 1 -0.000204747 -0.000216093 -0.000290553 13 6 -0.000926687 -0.000392284 -0.001947981 14 1 -0.000279168 0.000179216 -0.000011354 15 1 0.000317611 0.000141147 -0.000586792 16 6 -0.000168382 -0.000433366 0.000799574 17 1 -0.000087610 0.000122443 -0.000276724 18 1 -0.000063197 -0.000404188 -0.000172512 19 6 0.000515354 -0.000432348 0.000196480 20 6 -0.002204602 0.003531568 -0.002536056 21 8 -0.000085966 -0.000253102 -0.000191015 22 8 -0.000640022 0.000817298 0.000474135 23 8 0.002703593 -0.000740988 0.002861869 ------------------------------------------------------------------- Cartesian Forces: Max 0.023481003 RMS 0.004444709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016550583 RMS 0.001722058 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07479 0.00100 0.00212 0.00608 0.01112 Eigenvalues --- 0.01118 0.01296 0.01357 0.01465 0.01658 Eigenvalues --- 0.01982 0.02125 0.02460 0.02630 0.03043 Eigenvalues --- 0.03193 0.03213 0.03460 0.03600 0.03810 Eigenvalues --- 0.03910 0.04169 0.04249 0.04366 0.05077 Eigenvalues --- 0.05987 0.06241 0.06838 0.07215 0.07940 Eigenvalues --- 0.08217 0.08221 0.09834 0.10083 0.10235 Eigenvalues --- 0.10542 0.12922 0.13047 0.16226 0.25328 Eigenvalues --- 0.27426 0.29450 0.30782 0.31095 0.31987 Eigenvalues --- 0.32261 0.32363 0.32771 0.33321 0.33824 Eigenvalues --- 0.34194 0.36334 0.36391 0.37933 0.39303 Eigenvalues --- 0.40785 0.43379 0.49551 0.55606 0.66151 Eigenvalues --- 0.88979 1.13144 1.15573 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D34 D73 1 0.58090 0.54904 -0.14328 0.14025 0.13989 D58 D6 D65 R1 D33 1 0.13598 -0.13543 -0.13028 -0.11919 0.11383 RFO step: Lambda0=1.879700663D-03 Lambda=-2.07219566D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02358633 RMS(Int)= 0.00045523 Iteration 2 RMS(Cart)= 0.00049843 RMS(Int)= 0.00023359 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00023359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61304 -0.00390 0.00000 0.01584 0.01591 2.62895 R2 2.66455 -0.00101 0.00000 -0.01415 -0.01407 2.65049 R3 2.07924 0.00017 0.00000 -0.00086 -0.00086 2.07839 R4 4.20459 0.00528 0.00000 -0.12585 -0.12597 4.07862 R5 2.08126 0.00026 0.00000 0.00133 0.00133 2.08259 R6 2.81418 -0.00151 0.00000 0.00379 0.00365 2.81783 R7 2.64094 -0.01655 0.00000 -0.04884 -0.04883 2.59211 R8 4.18735 0.00603 0.00000 -0.07596 -0.07586 4.11149 R9 2.08016 0.00023 0.00000 0.00231 0.00231 2.08248 R10 2.80948 0.00088 0.00000 0.01192 0.01202 2.82150 R11 2.07726 -0.00010 0.00000 0.00317 0.00317 2.08043 R12 2.06224 0.00084 0.00000 0.00342 0.00342 2.06566 R13 2.64338 -0.00443 0.00000 0.00654 0.00682 2.65019 R14 2.81637 -0.00012 0.00000 0.00035 0.00030 2.81667 R15 2.06202 0.00030 0.00000 0.00353 0.00353 2.06554 R16 2.81368 0.00162 0.00000 0.00328 0.00351 2.81720 R17 2.12056 0.00009 0.00000 -0.00031 -0.00031 2.12026 R18 2.12983 0.00013 0.00000 -0.00157 -0.00157 2.12826 R19 2.87659 -0.00095 0.00000 0.00369 0.00364 2.88023 R20 2.12034 0.00022 0.00000 0.00096 0.00096 2.12129 R21 2.12947 0.00002 0.00000 -0.00225 -0.00225 2.12722 R22 2.30530 0.00020 0.00000 0.00065 0.00065 2.30595 R23 2.66371 -0.00011 0.00000 -0.00303 -0.00337 2.66034 R24 2.30566 0.00109 0.00000 0.00058 0.00058 2.30624 R25 2.66001 0.00021 0.00000 0.00080 0.00063 2.66065 A1 2.07605 -0.00059 0.00000 -0.00878 -0.00931 2.06674 A2 2.11021 0.00040 0.00000 -0.00098 -0.00124 2.10898 A3 2.09178 0.00006 0.00000 0.00507 0.00477 2.09655 A4 1.65807 -0.00101 0.00000 0.03210 0.03236 1.69043 A5 2.10019 0.00095 0.00000 -0.00476 -0.00500 2.09520 A6 2.10761 -0.00039 0.00000 -0.01403 -0.01481 2.09280 A7 1.70876 -0.00069 0.00000 -0.00455 -0.00458 1.70418 A8 1.62950 0.00123 0.00000 0.01625 0.01642 1.64593 A9 2.02923 -0.00041 0.00000 0.00433 0.00415 2.03338 A10 1.67225 -0.00018 0.00000 -0.00554 -0.00548 1.66678 A11 2.09134 0.00015 0.00000 0.01306 0.01300 2.10434 A12 2.08701 0.00107 0.00000 0.01541 0.01520 2.10221 A13 1.73281 -0.00117 0.00000 -0.02175 -0.02194 1.71087 A14 1.65620 0.00020 0.00000 -0.00554 -0.00537 1.65082 A15 2.03537 -0.00075 0.00000 -0.01548 -0.01586 2.01951 A16 2.06136 0.00252 0.00000 0.00604 0.00579 2.06715 A17 2.10068 -0.00124 0.00000 -0.00592 -0.00581 2.09486 A18 2.11345 -0.00132 0.00000 -0.00151 -0.00144 2.11201 A19 1.52510 -0.00062 0.00000 -0.01087 -0.01068 1.51443 A20 1.87667 -0.00070 0.00000 -0.00883 -0.00893 1.86775 A21 1.77257 -0.00071 0.00000 0.02017 0.01996 1.79253 A22 2.20162 0.00118 0.00000 0.00446 0.00424 2.20586 A23 2.09803 -0.00020 0.00000 -0.00346 -0.00354 2.09449 A24 1.87215 0.00002 0.00000 -0.00019 0.00015 1.87229 A25 1.87759 -0.00063 0.00000 0.01311 0.01285 1.89044 A26 1.48376 0.00082 0.00000 0.01944 0.01998 1.50374 A27 1.74537 -0.00096 0.00000 0.04330 0.04333 1.78870 A28 2.22229 -0.00025 0.00000 -0.01360 -0.01452 2.20777 A29 1.86511 0.00152 0.00000 0.00096 0.00005 1.86515 A30 2.11725 -0.00110 0.00000 -0.01959 -0.02108 2.09617 A31 1.92875 0.00015 0.00000 -0.00766 -0.00762 1.92113 A32 1.86073 0.00021 0.00000 0.01011 0.01011 1.87084 A33 1.99231 -0.00056 0.00000 -0.00965 -0.00969 1.98262 A34 1.85985 -0.00021 0.00000 0.00074 0.00074 1.86059 A35 1.91679 0.00043 0.00000 0.00541 0.00535 1.92214 A36 1.89974 -0.00001 0.00000 0.00199 0.00200 1.90174 A37 1.99037 -0.00142 0.00000 -0.00799 -0.00833 1.98204 A38 1.92290 0.00015 0.00000 -0.00352 -0.00354 1.91936 A39 1.86982 0.00067 0.00000 0.00775 0.00789 1.87771 A40 1.92257 0.00076 0.00000 -0.00489 -0.00481 1.91776 A41 1.89621 0.00018 0.00000 0.00857 0.00863 1.90483 A42 1.85620 -0.00027 0.00000 0.00135 0.00133 1.85753 A43 2.35375 -0.00025 0.00000 0.00091 0.00098 2.35473 A44 1.89995 0.00015 0.00000 -0.00090 -0.00104 1.89891 A45 2.02927 0.00011 0.00000 0.00008 0.00015 2.02942 A46 2.34702 0.00120 0.00000 0.01010 0.00995 2.35698 A47 1.90560 -0.00160 0.00000 -0.00316 -0.00288 1.90273 A48 2.03013 0.00044 0.00000 -0.00679 -0.00694 2.02319 A49 1.87821 0.00001 0.00000 0.00677 0.00639 1.88461 D1 -1.17901 -0.00040 0.00000 0.03051 0.03061 -1.14841 D2 -2.96255 0.00082 0.00000 0.01707 0.01715 -2.94540 D3 0.51268 0.00037 0.00000 0.06694 0.06671 0.57940 D4 1.85361 -0.00172 0.00000 -0.01864 -0.01844 1.83517 D5 0.07007 -0.00049 0.00000 -0.03208 -0.03190 0.03817 D6 -2.73788 -0.00095 0.00000 0.01779 0.01766 -2.72022 D7 0.02804 -0.00072 0.00000 -0.04569 -0.04567 -0.01764 D8 3.03801 -0.00113 0.00000 -0.05766 -0.05760 2.98041 D9 -3.00576 0.00056 0.00000 0.00330 0.00339 -3.00237 D10 0.00421 0.00014 0.00000 -0.00866 -0.00854 -0.00433 D11 -3.05103 -0.00051 0.00000 -0.03345 -0.03329 -3.08432 D12 1.01193 -0.00142 0.00000 -0.03265 -0.03250 0.97943 D13 -0.95115 -0.00090 0.00000 -0.03793 -0.03794 -0.98909 D14 -0.92875 0.00012 0.00000 -0.03223 -0.03212 -0.96087 D15 3.13421 -0.00079 0.00000 -0.03144 -0.03133 3.10288 D16 1.17114 -0.00027 0.00000 -0.03671 -0.03677 1.13436 D17 1.11523 -0.00017 0.00000 -0.02542 -0.02547 1.08976 D18 -1.10499 -0.00108 0.00000 -0.02462 -0.02468 -1.12967 D19 -3.06807 -0.00055 0.00000 -0.02990 -0.03012 -3.09819 D20 -0.47823 0.00094 0.00000 -0.05622 -0.05607 -0.53430 D21 -2.65047 0.00088 0.00000 -0.04092 -0.04082 -2.69129 D22 1.62059 0.00075 0.00000 -0.04499 -0.04491 1.57568 D23 1.22958 0.00045 0.00000 -0.01067 -0.01069 1.21888 D24 -0.94267 0.00039 0.00000 0.00462 0.00456 -0.93811 D25 -2.95479 0.00027 0.00000 0.00056 0.00047 -2.95433 D26 2.98404 0.00025 0.00000 -0.00680 -0.00669 2.97735 D27 0.81179 0.00019 0.00000 0.00850 0.00857 0.82035 D28 -1.20033 0.00006 0.00000 0.00444 0.00447 -1.19586 D29 1.14791 0.00122 0.00000 0.00930 0.00952 1.15743 D30 -1.86105 0.00163 0.00000 0.02170 0.02191 -1.83914 D31 2.96649 -0.00023 0.00000 -0.01651 -0.01668 2.94980 D32 -0.04248 0.00018 0.00000 -0.00411 -0.00429 -0.04677 D33 -0.57989 0.00089 0.00000 0.01605 0.01621 -0.56368 D34 2.69433 0.00130 0.00000 0.02845 0.02860 2.72293 D35 -1.00491 -0.00025 0.00000 -0.02364 -0.02365 -1.02855 D36 3.05036 -0.00017 0.00000 -0.01749 -0.01714 3.03322 D37 0.93937 0.00082 0.00000 -0.00075 -0.00052 0.93885 D38 -3.12629 -0.00011 0.00000 -0.03099 -0.03114 3.12575 D39 0.92897 -0.00003 0.00000 -0.02484 -0.02464 0.90433 D40 -1.18202 0.00096 0.00000 -0.00811 -0.00801 -1.19003 D41 1.09721 0.00084 0.00000 -0.00978 -0.00994 1.08728 D42 -1.13071 0.00092 0.00000 -0.00362 -0.00343 -1.13414 D43 3.04149 0.00191 0.00000 0.01311 0.01319 3.05468 D44 2.74008 -0.00043 0.00000 -0.01848 -0.01836 2.72172 D45 -1.52871 -0.00049 0.00000 -0.01588 -0.01579 -1.54450 D46 0.56941 -0.00070 0.00000 -0.01224 -0.01222 0.55719 D47 1.00305 -0.00053 0.00000 -0.01156 -0.01146 0.99159 D48 3.01745 -0.00059 0.00000 -0.00896 -0.00889 3.00856 D49 -1.16762 -0.00080 0.00000 -0.00533 -0.00532 -1.17294 D50 -0.79365 0.00084 0.00000 0.01926 0.01914 -0.77450 D51 1.22075 0.00079 0.00000 0.02186 0.02172 1.24246 D52 -2.96432 0.00058 0.00000 0.02550 0.02529 -2.93903 D53 -0.00038 -0.00051 0.00000 0.02074 0.02097 0.02058 D54 1.69766 -0.00004 0.00000 0.05143 0.05146 1.74911 D55 -1.86165 0.00019 0.00000 -0.03384 -0.03366 -1.89532 D56 -1.74336 0.00033 0.00000 0.04008 0.04025 -1.70311 D57 -0.04532 0.00081 0.00000 0.07078 0.07074 0.02542 D58 2.67856 0.00103 0.00000 -0.01449 -0.01438 2.66418 D59 1.89427 -0.00161 0.00000 0.03971 0.03978 1.93405 D60 -2.69087 -0.00114 0.00000 0.07041 0.07027 -2.62060 D61 0.03300 -0.00091 0.00000 -0.01487 -0.01485 0.01815 D62 -1.18185 -0.00008 0.00000 -0.00424 -0.00424 -1.18609 D63 1.98376 -0.00077 0.00000 -0.00973 -0.00974 1.97402 D64 0.45414 -0.00129 0.00000 -0.00590 -0.00589 0.44824 D65 -2.66344 -0.00197 0.00000 -0.01139 -0.01140 -2.67483 D66 3.13484 0.00098 0.00000 -0.00293 -0.00291 3.13193 D67 0.01727 0.00030 0.00000 -0.00843 -0.00841 0.00886 D68 1.14802 0.00030 0.00000 -0.00353 -0.00387 1.14414 D69 -2.02734 0.00188 0.00000 0.00206 0.00169 -2.02564 D70 3.10203 -0.00029 0.00000 0.02830 0.02817 3.13020 D71 -0.07333 0.00129 0.00000 0.03389 0.03374 -0.03959 D72 -0.42674 0.00011 0.00000 -0.04941 -0.04897 -0.47570 D73 2.68109 0.00169 0.00000 -0.04382 -0.04340 2.63770 D74 -0.05073 0.00049 0.00000 0.03585 0.03589 -0.01484 D75 2.12169 0.00022 0.00000 0.02129 0.02134 2.14302 D76 -2.13469 0.00042 0.00000 0.02512 0.02519 -2.10951 D77 -2.22779 0.00037 0.00000 0.04895 0.04896 -2.17882 D78 -0.05536 0.00010 0.00000 0.03439 0.03441 -0.02096 D79 1.97144 0.00030 0.00000 0.03821 0.03826 2.00970 D80 2.02542 0.00039 0.00000 0.04391 0.04390 2.06932 D81 -2.08535 0.00012 0.00000 0.02935 0.02934 -2.05600 D82 -0.05854 0.00032 0.00000 0.03317 0.03320 -0.02535 D83 -0.06302 0.00048 0.00000 0.02925 0.02929 -0.03373 D84 3.09755 -0.00005 0.00000 0.02489 0.02493 3.12248 D85 0.08382 -0.00118 0.00000 -0.03874 -0.03870 0.04513 D86 -3.08464 0.00011 0.00000 -0.03393 -0.03397 -3.11861 Item Value Threshold Converged? Maximum Force 0.016551 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.101259 0.001800 NO RMS Displacement 0.023539 0.001200 NO Predicted change in Energy=-1.600729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.935533 -0.662112 1.426496 2 6 0 1.312605 -1.351323 0.278375 3 6 0 1.297916 1.366128 0.228136 4 6 0 0.920234 0.739869 1.388600 5 1 0 0.515886 -1.195503 2.291959 6 1 0 0.484038 1.308831 2.224083 7 6 0 -0.362646 -0.752315 -0.943527 8 1 0 0.052211 -1.399394 -1.720736 9 6 0 -0.383680 0.649923 -0.952113 10 1 0 -0.008848 1.300869 -1.746155 11 1 0 1.130386 2.447089 0.094491 12 1 0 1.159305 -2.440732 0.213383 13 6 0 2.333739 0.756802 -0.657905 14 1 0 2.208759 1.129076 -1.708932 15 1 0 3.335929 1.127576 -0.302196 16 6 0 2.333870 -0.767215 -0.637761 17 1 0 2.186757 -1.162724 -1.677966 18 1 0 3.343368 -1.131739 -0.298372 19 6 0 -1.533175 -1.207628 -0.140910 20 6 0 -1.555395 1.069944 -0.131661 21 8 0 -1.989894 -2.293621 0.176982 22 8 0 -2.036581 2.140619 0.202286 23 8 0 -2.242463 -0.077559 0.308234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391178 0.000000 3 C 2.383514 2.717954 0.000000 4 C 1.402576 2.399925 1.371685 0.000000 5 H 1.099835 2.171074 3.381256 2.173757 0.000000 6 H 2.173617 3.398341 2.156267 1.100916 2.505456 7 C 2.703778 2.158314 2.935654 3.051428 3.381805 8 H 3.350957 2.363757 3.605273 3.872711 4.044538 9 C 3.019857 2.897666 2.175707 2.680899 3.839117 10 H 3.848489 3.588744 2.368485 3.317320 4.776358 11 H 3.388116 3.807223 1.102001 2.152552 4.298250 12 H 2.164534 1.102061 3.809411 3.399194 2.507002 13 C 2.883231 2.522603 1.493076 2.487261 3.977158 14 H 3.828885 3.302250 2.153616 3.377349 4.927131 15 H 3.457348 3.252051 2.119352 2.974002 4.480957 16 C 2.495506 1.491130 2.524704 2.894100 3.474444 17 H 3.384355 2.151042 3.289127 3.824628 4.307342 18 H 2.998898 2.122464 3.271150 3.495765 3.835171 19 C 2.974705 2.880089 3.843890 3.485880 3.180826 20 C 3.410659 3.775723 2.891118 2.923847 3.911060 21 O 3.575085 3.435798 4.919967 4.374806 3.458023 22 O 4.264675 4.839059 3.423358 3.480258 4.691645 23 O 3.419337 3.776490 3.824255 3.440644 3.576794 6 7 8 9 10 6 H 0.000000 7 C 3.872848 0.000000 8 H 4.804431 1.093102 0.000000 9 C 3.357873 1.402423 2.231700 0.000000 10 H 4.000724 2.232701 2.701074 1.093038 0.000000 11 H 2.499712 3.680056 4.387818 2.572465 2.449419 12 H 4.307914 2.550594 2.459850 3.645728 4.382232 13 C 3.468715 3.103145 3.314237 2.735388 2.639700 14 H 4.298323 3.276828 3.323251 2.742827 2.224563 15 H 3.814213 4.198184 4.379570 3.806052 3.647271 16 C 3.990238 2.713838 2.603547 3.080938 3.315697 17 H 4.922787 2.684640 2.148052 3.227956 3.300701 18 H 4.527133 3.780837 3.595341 4.182413 4.387598 19 C 3.999363 1.490517 2.246347 2.330211 3.345585 20 C 3.125041 2.324307 3.347714 1.490797 2.247604 21 O 4.825828 2.505814 2.927656 3.538253 4.532479 22 O 3.336623 3.533272 4.537925 2.507368 2.934843 23 O 3.609204 2.357099 3.336090 2.360674 3.333109 11 12 13 14 15 11 H 0.000000 12 H 4.889353 0.000000 13 C 2.207087 3.516058 0.000000 14 H 2.480400 4.188100 1.121992 0.000000 15 H 2.600557 4.211453 1.126226 1.802615 0.000000 16 C 3.509462 2.214658 1.524150 2.181509 2.169552 17 H 4.157918 2.503231 2.178695 2.292115 2.908404 18 H 4.226067 2.597208 2.171451 2.896256 2.259330 19 C 4.528457 2.982536 4.367985 4.681981 5.402533 20 C 3.026729 4.451236 3.937049 4.081683 4.894635 21 O 5.676027 3.152843 5.356857 5.735871 6.348117 22 O 3.183586 5.585928 4.664181 4.764335 5.490412 23 O 4.218488 4.143140 4.750917 5.033716 5.739636 16 17 18 19 20 16 C 0.000000 17 H 1.122540 0.000000 18 H 1.125677 1.800553 0.000000 19 C 3.923629 4.025227 4.879675 0.000000 20 C 4.331013 4.623805 5.373367 2.277699 0.000000 21 O 4.657109 4.707884 5.479016 1.220258 3.405528 22 O 5.316204 5.681902 6.316869 3.403227 1.220412 23 O 4.723702 4.973989 5.716710 1.407791 1.407953 21 22 23 21 O 0.000000 22 O 4.434558 0.000000 23 O 2.234268 2.230230 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881174 0.649558 1.459826 2 6 0 -1.288435 1.367981 0.340280 3 6 0 -1.380470 -1.347161 0.257762 4 6 0 -0.921549 -0.751361 1.404904 5 1 0 -0.398672 1.154979 2.309166 6 1 0 -0.466291 -1.347626 2.210648 7 6 0 0.299478 0.722832 -0.971450 8 1 0 -0.128577 1.395559 -1.719166 9 6 0 0.266281 -0.678957 -0.997394 10 1 0 -0.172434 -1.304495 -1.779036 11 1 0 -1.261392 -2.431762 0.103275 12 1 0 -1.096919 2.451616 0.280313 13 6 0 -2.435143 -0.687269 -0.567757 14 1 0 -2.377193 -1.049725 -1.628009 15 1 0 -3.431787 -1.024773 -0.166287 16 6 0 -2.375838 0.835256 -0.529909 17 1 0 -2.265823 1.238986 -1.571540 18 1 0 -3.352401 1.232956 -0.135817 19 6 0 1.525239 1.122774 -0.223655 20 6 0 1.460557 -1.153932 -0.242028 21 8 0 2.038570 2.186370 0.083406 22 8 0 1.916424 -2.246413 0.054748 23 8 0 2.212233 -0.039214 0.175968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638788 0.8397120 0.6391878 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 467.4719050579 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.006122 0.000052 0.001683 Ang= -0.73 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) = -0.506252131906E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 0.000954644 -0.002549032 -0.000690048 2 6 0.002146968 0.001113683 0.005455601 3 6 0.008473065 0.009153957 -0.014804495 4 6 -0.003219418 -0.009075176 0.016239856 5 1 -0.000871852 -0.000155603 -0.000072243 6 1 -0.001121815 -0.000299377 0.000232874 7 6 -0.002442278 -0.001163873 -0.003502201 8 1 -0.000668434 -0.000188557 -0.000879030 9 6 -0.005032155 0.001144054 -0.003473169 10 1 0.000244450 0.000032180 -0.000125887 11 1 -0.000024640 0.000895602 0.000156830 12 1 0.000658732 -0.000167527 0.000103862 13 6 -0.000662175 -0.000698621 0.000960290 14 1 0.000075535 -0.000288081 -0.000057896 15 1 -0.000083320 0.000114771 -0.000271002 16 6 -0.000439701 0.000717208 -0.000392623 17 1 0.000629182 0.000007572 -0.000158936 18 1 -0.000020969 0.000053073 0.000225052 19 6 0.000842282 0.000178763 0.000384386 20 6 -0.000865131 0.001400311 -0.001282723 21 8 0.000321263 0.000035122 -0.000323980 22 8 0.000712777 0.000498246 -0.000269892 23 8 0.000392991 -0.000758695 0.002545374 ------------------------------------------------------------------- Cartesian Forces: Max 0.016239856 RMS 0.003519472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017826691 RMS 0.001674693 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 --- -0.07068 -0.00738 0.00127 0.00539 0.00985 Eigenvalues --- 0.01119 0.01268 0.01354 0.01611 0.01759 Eigenvalues --- 0.01957 0.02128 0.02456 0.02662 0.03014 Eigenvalues --- 0.03178 0.03286 0.03463 0.03625 0.03806 Eigenvalues --- 0.04019 0.04166 0.04258 0.04379 0.05052 Eigenvalues --- 0.05982 0.06295 0.06840 0.07241 0.07881 Eigenvalues --- 0.08212 0.08227 0.09837 0.10125 0.10148 Eigenvalues --- 0.10370 0.12883 0.13051 0.16158 0.25339 Eigenvalues --- 0.28018 0.29427 0.30979 0.31501 0.32248 Eigenvalues --- 0.32359 0.32460 0.32803 0.33321 0.33799 Eigenvalues --- 0.34867 0.36375 0.36434 0.38580 0.39539 Eigenvalues --- 0.40800 0.43693 0.49596 0.55537 0.66148 Eigenvalues --- 0.88949 1.13137 1.15572 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D34 D60 1 0.56926 0.52718 -0.17556 0.14534 -0.14260 D6 D58 D73 D65 D33 1 -0.14049 0.13981 0.13662 -0.13160 0.12500 RFO step: Lambda0=9.328615521D-05 Lambda=-8.33498367D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07056067 RMS(Int)= 0.00327518 Iteration 2 RMS(Cart)= 0.00360627 RMS(Int)= 0.00080324 Iteration 3 RMS(Cart)= 0.00001228 RMS(Int)= 0.00080314 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62895 -0.00118 0.00000 0.00563 0.00595 2.63490 R2 2.65049 -0.00082 0.00000 -0.01815 -0.01713 2.63336 R3 2.07839 0.00035 0.00000 0.00143 0.00143 2.07982 R4 4.07862 0.00523 0.00000 -0.04121 -0.04054 4.03808 R5 2.08259 0.00007 0.00000 0.00289 0.00289 2.08548 R6 2.81783 0.00141 0.00000 0.00523 0.00473 2.82256 R7 2.59211 0.01783 0.00000 0.10367 0.10433 2.69644 R8 4.11149 0.00420 0.00000 0.04963 0.04893 4.16042 R9 2.08248 0.00086 0.00000 -0.00210 -0.00210 2.08037 R10 2.82150 -0.00104 0.00000 -0.02019 -0.02047 2.80104 R11 2.08043 0.00047 0.00000 -0.00225 -0.00225 2.07818 R12 2.06566 0.00048 0.00000 -0.00060 -0.00060 2.06506 R13 2.65019 0.00142 0.00000 0.00487 0.00533 2.65553 R14 2.81667 -0.00072 0.00000 -0.00236 -0.00227 2.81440 R15 2.06554 0.00019 0.00000 0.00375 0.00375 2.06929 R16 2.81720 -0.00029 0.00000 -0.01773 -0.01753 2.79967 R17 2.12026 -0.00005 0.00000 0.00242 0.00242 2.12268 R18 2.12826 -0.00012 0.00000 -0.00135 -0.00135 2.12691 R19 2.88023 0.00027 0.00000 0.00466 0.00365 2.88388 R20 2.12129 0.00006 0.00000 0.00017 0.00017 2.12146 R21 2.12722 0.00003 0.00000 0.00072 0.00072 2.12794 R22 2.30595 -0.00024 0.00000 0.00064 0.00064 2.30659 R23 2.66034 0.00137 0.00000 0.00801 0.00756 2.66790 R24 2.30624 0.00008 0.00000 0.00029 0.00029 2.30653 R25 2.66065 0.00188 0.00000 -0.00016 -0.00050 2.66015 A1 2.06674 0.00074 0.00000 -0.01000 -0.01143 2.05532 A2 2.10898 -0.00042 0.00000 -0.00792 -0.00852 2.10046 A3 2.09655 -0.00032 0.00000 0.00734 0.00673 2.10329 A4 1.69043 0.00109 0.00000 0.05517 0.05537 1.74580 A5 2.09520 -0.00155 0.00000 -0.01671 -0.01751 2.07769 A6 2.09280 0.00150 0.00000 -0.01892 -0.02123 2.07157 A7 1.70418 0.00037 0.00000 0.00706 0.00746 1.71164 A8 1.64593 -0.00117 0.00000 0.02140 0.02180 1.66773 A9 2.03338 -0.00006 0.00000 0.00419 0.00312 2.03650 A10 1.66678 -0.00056 0.00000 -0.02146 -0.02261 1.64416 A11 2.10434 0.00077 0.00000 -0.00234 -0.00346 2.10087 A12 2.10221 -0.00158 0.00000 0.00232 0.00237 2.10458 A13 1.71087 -0.00032 0.00000 -0.05091 -0.05014 1.66073 A14 1.65082 0.00085 0.00000 0.02630 0.02617 1.67699 A15 2.01951 0.00082 0.00000 0.01680 0.01671 2.03622 A16 2.06715 -0.00208 0.00000 -0.01065 -0.01152 2.05563 A17 2.09486 0.00052 0.00000 0.01582 0.01513 2.10999 A18 2.11201 0.00149 0.00000 -0.01351 -0.01392 2.09809 A19 1.51443 0.00096 0.00000 0.04843 0.04937 1.56380 A20 1.86775 0.00088 0.00000 0.02894 0.02465 1.89240 A21 1.79253 -0.00200 0.00000 -0.11087 -0.10954 1.68299 A22 2.20586 -0.00081 0.00000 0.01041 0.00947 2.21533 A23 2.09449 0.00064 0.00000 0.02785 0.02884 2.12334 A24 1.87229 0.00015 0.00000 -0.02532 -0.02572 1.84657 A25 1.89044 -0.00099 0.00000 -0.03624 -0.03732 1.85312 A26 1.50374 0.00060 0.00000 0.11330 0.11497 1.61871 A27 1.78870 -0.00026 0.00000 -0.00716 -0.00644 1.78226 A28 2.20777 -0.00026 0.00000 -0.03781 -0.03808 2.16969 A29 1.86515 0.00047 0.00000 0.02405 0.02329 1.88844 A30 2.09617 0.00007 0.00000 -0.02839 -0.03075 2.06543 A31 1.92113 -0.00008 0.00000 -0.00852 -0.00798 1.91315 A32 1.87084 0.00029 0.00000 0.01815 0.01853 1.88937 A33 1.98262 -0.00003 0.00000 -0.00631 -0.00787 1.97475 A34 1.86059 -0.00007 0.00000 -0.00289 -0.00308 1.85751 A35 1.92214 0.00008 0.00000 -0.00010 -0.00020 1.92194 A36 1.90174 -0.00019 0.00000 0.00045 0.00138 1.90312 A37 1.98204 0.00139 0.00000 0.00245 0.00052 1.98256 A38 1.91936 0.00029 0.00000 0.01184 0.01240 1.93176 A39 1.87771 -0.00092 0.00000 -0.00326 -0.00262 1.87509 A40 1.91776 -0.00101 0.00000 -0.00881 -0.00852 1.90924 A41 1.90483 0.00005 0.00000 0.00072 0.00157 1.90640 A42 1.85753 0.00013 0.00000 -0.00327 -0.00357 1.85396 A43 2.35473 -0.00040 0.00000 -0.01347 -0.01329 2.34144 A44 1.89891 -0.00007 0.00000 0.01636 0.01558 1.91449 A45 2.02942 0.00047 0.00000 -0.00243 -0.00224 2.02717 A46 2.35698 -0.00071 0.00000 -0.02334 -0.02338 2.33360 A47 1.90273 -0.00060 0.00000 -0.00441 -0.00510 1.89762 A48 2.02319 0.00134 0.00000 0.02872 0.02864 2.05183 A49 1.88461 0.00009 0.00000 -0.00682 -0.00833 1.87628 D1 -1.14841 0.00012 0.00000 0.04432 0.04420 -1.10421 D2 -2.94540 -0.00060 0.00000 0.00598 0.00609 -2.93931 D3 0.57940 -0.00027 0.00000 0.09858 0.09755 0.67694 D4 1.83517 0.00007 0.00000 -0.03104 -0.03078 1.80438 D5 0.03817 -0.00066 0.00000 -0.06938 -0.06889 -0.03072 D6 -2.72022 -0.00032 0.00000 0.02322 0.02257 -2.69765 D7 -0.01764 0.00043 0.00000 -0.04114 -0.04112 -0.05876 D8 2.98041 -0.00005 0.00000 -0.10726 -0.10793 2.87248 D9 -3.00237 0.00049 0.00000 0.03508 0.03542 -2.96696 D10 -0.00433 0.00001 0.00000 -0.03104 -0.03139 -0.03572 D11 -3.08432 0.00143 0.00000 -0.05079 -0.05033 -3.13465 D12 0.97943 0.00181 0.00000 -0.08299 -0.08451 0.89492 D13 -0.98909 0.00218 0.00000 -0.01838 -0.01924 -1.00833 D14 -0.96087 0.00017 0.00000 -0.05368 -0.05263 -1.01350 D15 3.10288 0.00055 0.00000 -0.08589 -0.08680 3.01608 D16 1.13436 0.00091 0.00000 -0.02128 -0.02153 1.11283 D17 1.08976 -0.00006 0.00000 -0.04424 -0.04378 1.04598 D18 -1.12967 0.00033 0.00000 -0.07645 -0.07796 -1.20762 D19 -3.09819 0.00069 0.00000 -0.01184 -0.01269 -3.11087 D20 -0.53430 -0.00105 0.00000 -0.13896 -0.13920 -0.67350 D21 -2.69129 -0.00095 0.00000 -0.13825 -0.13792 -2.82921 D22 1.57568 -0.00075 0.00000 -0.13878 -0.13873 1.43695 D23 1.21888 -0.00019 0.00000 -0.06516 -0.06618 1.15270 D24 -0.93811 -0.00010 0.00000 -0.06445 -0.06490 -1.00301 D25 -2.95433 0.00011 0.00000 -0.06498 -0.06571 -3.02004 D26 2.97735 -0.00039 0.00000 -0.04530 -0.04563 2.93172 D27 0.82035 -0.00030 0.00000 -0.04458 -0.04435 0.77601 D28 -1.19586 -0.00009 0.00000 -0.04512 -0.04516 -1.24102 D29 1.15743 0.00034 0.00000 0.03502 0.03454 1.19198 D30 -1.83914 0.00090 0.00000 0.09930 0.09839 -1.74075 D31 2.94980 -0.00022 0.00000 -0.03927 -0.03904 2.91076 D32 -0.04677 0.00035 0.00000 0.02501 0.02481 -0.02197 D33 -0.56368 -0.00003 0.00000 0.01676 0.01718 -0.54650 D34 2.72293 0.00054 0.00000 0.08104 0.08102 2.80396 D35 -1.02855 0.00056 0.00000 -0.09191 -0.09081 -1.11937 D36 3.03322 0.00079 0.00000 -0.08685 -0.08563 2.94758 D37 0.93885 0.00059 0.00000 -0.08195 -0.08148 0.85737 D38 3.12575 -0.00004 0.00000 -0.07438 -0.07449 3.05126 D39 0.90433 0.00018 0.00000 -0.06932 -0.06931 0.83502 D40 -1.19003 -0.00001 0.00000 -0.06442 -0.06516 -1.25519 D41 1.08728 -0.00100 0.00000 -0.08858 -0.08795 0.99932 D42 -1.13414 -0.00077 0.00000 -0.08352 -0.08277 -1.21691 D43 3.05468 -0.00097 0.00000 -0.07862 -0.07862 2.97606 D44 2.72172 -0.00050 0.00000 -0.06810 -0.06861 2.65311 D45 -1.54450 -0.00046 0.00000 -0.06590 -0.06622 -1.61072 D46 0.55719 -0.00052 0.00000 -0.05673 -0.05661 0.50058 D47 0.99159 -0.00009 0.00000 -0.05933 -0.05846 0.93313 D48 3.00856 -0.00005 0.00000 -0.05712 -0.05607 2.95249 D49 -1.17294 -0.00011 0.00000 -0.04796 -0.04646 -1.21939 D50 -0.77450 -0.00030 0.00000 -0.01841 -0.01839 -0.79290 D51 1.24246 -0.00026 0.00000 -0.01621 -0.01600 1.22646 D52 -2.93903 -0.00032 0.00000 -0.00704 -0.00639 -2.94542 D53 0.02058 0.00125 0.00000 0.11116 0.11096 0.13155 D54 1.74911 0.00114 0.00000 0.21496 0.21455 1.96367 D55 -1.89532 0.00176 0.00000 0.12424 0.12461 -1.77071 D56 -1.70311 -0.00036 0.00000 0.02025 0.02028 -1.68283 D57 0.02542 -0.00047 0.00000 0.12406 0.12386 0.14929 D58 2.66418 0.00015 0.00000 0.03334 0.03392 2.69810 D59 1.93405 -0.00057 0.00000 -0.01292 -0.01305 1.92100 D60 -2.62060 -0.00068 0.00000 0.09088 0.09054 -2.53006 D61 0.01815 -0.00006 0.00000 0.00017 0.00060 0.01875 D62 -1.18609 0.00008 0.00000 -0.04383 -0.04283 -1.22892 D63 1.97402 -0.00018 0.00000 -0.07667 -0.07581 1.89821 D64 0.44824 0.00021 0.00000 -0.04490 -0.04513 0.40311 D65 -2.67483 -0.00006 0.00000 -0.07774 -0.07811 -2.75294 D66 3.13193 -0.00008 0.00000 -0.01880 -0.01937 3.11257 D67 0.00886 -0.00035 0.00000 -0.05164 -0.05234 -0.04349 D68 1.14414 0.00047 0.00000 0.03881 0.04005 1.18420 D69 -2.02564 0.00151 0.00000 0.08578 0.08694 -1.93871 D70 3.13020 -0.00056 0.00000 0.00452 0.00436 3.13456 D71 -0.03959 0.00048 0.00000 0.05150 0.05125 0.01166 D72 -0.47570 -0.00012 0.00000 -0.08385 -0.08319 -0.55889 D73 2.63770 0.00092 0.00000 -0.03687 -0.03631 2.60139 D74 -0.01484 -0.00058 0.00000 0.10238 0.10248 0.08764 D75 2.14302 0.00003 0.00000 0.11292 0.11256 2.25558 D76 -2.10951 -0.00036 0.00000 0.10441 0.10437 -2.00513 D77 -2.17882 -0.00051 0.00000 0.11833 0.11879 -2.06003 D78 -0.02096 0.00010 0.00000 0.12887 0.12887 0.10792 D79 2.00970 -0.00029 0.00000 0.12036 0.12068 2.13038 D80 2.06932 -0.00036 0.00000 0.12161 0.12182 2.19114 D81 -2.05600 0.00025 0.00000 0.13215 0.13190 -1.92410 D82 -0.02535 -0.00014 0.00000 0.12364 0.12371 0.09837 D83 -0.03373 0.00065 0.00000 0.08406 0.08472 0.05099 D84 3.12248 0.00045 0.00000 0.05830 0.05854 -3.10216 D85 0.04513 -0.00070 0.00000 -0.08468 -0.08386 -0.03873 D86 -3.11861 0.00009 0.00000 -0.04861 -0.04647 3.11810 Item Value Threshold Converged? Maximum Force 0.017827 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.335837 0.001800 NO RMS Displacement 0.071222 0.001200 NO Predicted change in Energy=-4.848053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.907192 -0.660712 1.434516 2 6 0 1.248601 -1.339287 0.265272 3 6 0 1.329192 1.367704 0.194048 4 6 0 0.908239 0.732382 1.400361 5 1 0 0.440431 -1.198708 2.273565 6 1 0 0.415492 1.316954 2.190850 7 6 0 -0.343208 -0.704868 -1.011376 8 1 0 0.073970 -1.310482 -1.819691 9 6 0 -0.421243 0.697293 -0.960749 10 1 0 -0.186565 1.359336 -1.800809 11 1 0 1.145600 2.441794 0.037279 12 1 0 1.070920 -2.426848 0.205673 13 6 0 2.345474 0.732306 -0.678013 14 1 0 2.185469 1.056387 -1.741549 15 1 0 3.359099 1.117853 -0.376850 16 6 0 2.345291 -0.791106 -0.587789 17 1 0 2.298225 -1.225729 -1.621801 18 1 0 3.321526 -1.136530 -0.145459 19 6 0 -1.453794 -1.204067 -0.153782 20 6 0 -1.543490 1.066294 -0.066712 21 8 0 -1.868092 -2.313908 0.140266 22 8 0 -2.010287 2.130890 0.305466 23 8 0 -2.130187 -0.112089 0.432076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394330 0.000000 3 C 2.414813 2.709127 0.000000 4 C 1.393514 2.386647 1.426894 0.000000 5 H 1.100594 2.169364 3.420638 2.170355 0.000000 6 H 2.173701 3.384899 2.196507 1.099726 2.517145 7 C 2.747333 2.136860 2.923273 3.073806 3.413034 8 H 3.421451 2.393253 3.578185 3.903592 4.111148 9 C 3.057158 2.905024 2.201597 2.709907 3.846829 10 H 3.967900 3.689304 2.505403 3.440807 4.851519 11 H 3.410962 3.789349 1.100887 2.199187 4.330300 12 H 2.157799 1.103590 3.803349 3.381491 2.486367 13 C 2.910659 2.526740 1.482244 2.526911 4.008718 14 H 3.830119 3.262561 2.139313 3.407035 4.924607 15 H 3.529333 3.302130 2.123410 3.051849 4.572721 16 C 2.484925 1.493636 2.510814 2.887711 3.461500 17 H 3.405187 2.162326 3.310926 3.860017 4.315786 18 H 2.924335 2.122930 3.218050 3.421454 3.762480 19 C 2.896926 2.738034 3.805260 3.427010 3.078982 20 C 3.352921 3.700379 2.900198 2.876591 3.813538 21 O 3.479991 3.267917 4.876452 4.309958 3.335253 22 O 4.192790 4.760682 3.427388 3.416492 4.578827 23 O 3.245234 3.598617 3.770112 3.298899 3.343635 6 7 8 9 10 6 H 0.000000 7 C 3.862337 0.000000 8 H 4.806714 1.092785 0.000000 9 C 3.319139 1.405243 2.239236 0.000000 10 H 4.037030 2.215555 2.682567 1.095023 0.000000 11 H 2.536965 3.635617 4.321609 2.548400 2.514945 12 H 4.287956 2.538932 2.518389 3.653402 4.465694 13 C 3.506710 3.066857 3.261310 2.781346 2.839905 14 H 4.320240 3.166919 3.172790 2.744730 2.392036 15 H 3.911208 4.175166 4.332514 3.848220 3.828539 16 C 3.986086 2.723030 2.635571 3.163565 3.536399 17 H 4.954416 2.760632 2.234649 3.395661 3.590097 18 H 4.463514 3.790306 3.657859 4.246872 4.612617 19 C 3.917535 1.489318 2.262884 2.309227 3.299940 20 C 2.999505 2.338821 3.367221 1.481521 2.221308 21 O 4.754242 2.498111 2.935967 3.517519 4.481967 22 O 3.178297 3.543268 4.550105 2.486677 2.890960 23 O 3.408215 2.372390 3.371188 2.348521 3.305833 11 12 13 14 15 11 H 0.000000 12 H 4.872126 0.000000 13 C 2.207643 3.519324 0.000000 14 H 2.482923 4.143286 1.123272 0.000000 15 H 2.612260 4.259108 1.125514 1.800997 0.000000 16 C 3.504513 2.220193 1.526082 2.184018 2.171733 17 H 4.187102 2.507714 2.174137 2.288036 2.857925 18 H 4.191951 2.617908 2.174590 2.940580 2.266538 19 C 4.481702 2.828176 4.296370 4.568905 5.348365 20 C 3.022254 4.371655 3.950858 4.087825 4.912660 21 O 5.631132 2.941907 5.263377 5.597452 6.274386 22 O 3.182485 5.502433 4.679308 4.790532 5.506552 23 O 4.172405 3.956823 4.687946 4.971404 5.683254 16 17 18 19 20 16 C 0.000000 17 H 1.122628 0.000000 18 H 1.126058 1.798523 0.000000 19 C 3.846030 4.029045 4.775805 0.000000 20 C 4.340976 4.736080 5.341068 2.273799 0.000000 21 O 4.538897 4.652656 5.329164 1.220596 3.402054 22 O 5.320435 5.791764 6.269577 3.412115 1.220566 23 O 4.640161 5.006939 5.577114 1.411790 1.407689 21 22 23 21 O 0.000000 22 O 4.450139 0.000000 23 O 2.236483 2.249746 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.814099 0.603282 1.480287 2 6 0 -1.222760 1.323603 0.358552 3 6 0 -1.365115 -1.377938 0.214401 4 6 0 -0.846865 -0.787849 1.405719 5 1 0 -0.278113 1.106462 2.299334 6 1 0 -0.312008 -1.405520 2.141795 7 6 0 0.261353 0.698475 -1.046010 8 1 0 -0.198954 1.336288 -1.804622 9 6 0 0.313243 -0.705804 -1.041936 10 1 0 0.006030 -1.337313 -1.882109 11 1 0 -1.215676 -2.450019 0.013745 12 1 0 -1.026880 2.408919 0.318179 13 6 0 -2.426769 -0.697075 -0.564292 14 1 0 -2.349019 -0.991480 -1.645504 15 1 0 -3.424520 -1.072391 -0.203165 16 6 0 -2.388170 0.822593 -0.429963 17 1 0 -2.405006 1.287637 -1.451601 18 1 0 -3.323296 1.172755 0.090551 19 6 0 1.439910 1.150132 -0.255391 20 6 0 1.487731 -1.123120 -0.241106 21 8 0 1.897173 2.242432 0.040658 22 8 0 1.957108 -2.207233 0.065756 23 8 0 2.132806 0.028159 0.248815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532780 0.8630094 0.6548168 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8293668820 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.002867 -0.005597 -0.011070 Ang= -1.46 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) = -0.478047288474E-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 -0.007333543 0.006414039 -0.000170277 2 6 0.006998342 -0.003060990 -0.004476445 3 6 -0.021723408 -0.014115436 0.022963454 4 6 0.009928043 0.014036930 -0.027684826 5 1 0.000938543 0.000210986 0.001115957 6 1 0.002779319 0.000437892 0.000454727 7 6 -0.001191407 -0.004845331 0.008461787 8 1 -0.001905457 0.000511810 -0.000681872 9 6 0.009922378 0.009048077 -0.010407144 10 1 0.005790832 0.001376398 0.002807568 11 1 0.001102835 0.000146996 0.002755856 12 1 0.000260606 0.000346761 -0.001517469 13 6 -0.000027936 -0.003713283 0.000694956 14 1 -0.000062784 -0.000444793 -0.000007647 15 1 0.000013348 0.000156156 0.000347601 16 6 -0.000277757 0.000176677 -0.002056436 17 1 -0.000804452 -0.000516971 0.000610337 18 1 -0.000182478 0.000387335 0.000309841 19 6 -0.000485335 -0.004786098 0.002558198 20 6 0.001927241 0.000417210 0.004508916 21 8 -0.001395194 -0.000478626 0.000388774 22 8 -0.003114770 -0.001429182 0.001276220 23 8 -0.001156965 -0.000276558 -0.002252076 ------------------------------------------------------------------- Cartesian Forces: Max 0.027684826 RMS 0.006577175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030543304 RMS 0.003080742 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07087 -0.00313 0.00125 0.00721 0.01118 Eigenvalues --- 0.01147 0.01318 0.01562 0.01623 0.01750 Eigenvalues --- 0.02048 0.02120 0.02453 0.02662 0.02997 Eigenvalues --- 0.03161 0.03299 0.03468 0.03606 0.03805 Eigenvalues --- 0.04081 0.04162 0.04262 0.04401 0.05023 Eigenvalues --- 0.05961 0.06391 0.06839 0.07255 0.07776 Eigenvalues --- 0.08158 0.08219 0.09737 0.09871 0.10053 Eigenvalues --- 0.10504 0.12764 0.13023 0.15957 0.25094 Eigenvalues --- 0.28077 0.29370 0.30918 0.31568 0.32253 Eigenvalues --- 0.32361 0.32665 0.32915 0.33309 0.33756 Eigenvalues --- 0.35273 0.36370 0.36497 0.38769 0.39857 Eigenvalues --- 0.40937 0.44310 0.49577 0.55291 0.66269 Eigenvalues --- 0.89012 1.13120 1.15578 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D34 1 0.56787 0.52945 -0.17200 -0.14331 0.14197 D6 D73 D58 D65 D33 1 -0.13940 0.13811 0.13507 -0.12989 0.12337 RFO step: Lambda0=4.672560752D-05 Lambda=-7.44414285D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.884 Iteration 1 RMS(Cart)= 0.08030033 RMS(Int)= 0.00295997 Iteration 2 RMS(Cart)= 0.00384022 RMS(Int)= 0.00061812 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00061810 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63490 0.00361 0.00000 -0.00231 -0.00239 2.63251 R2 2.63336 0.00066 0.00000 0.01021 0.00957 2.64293 R3 2.07982 0.00035 0.00000 0.00105 0.00105 2.08088 R4 4.03808 -0.00337 0.00000 0.15137 0.15138 4.18946 R5 2.08548 -0.00030 0.00000 -0.00183 -0.00183 2.08366 R6 2.82256 -0.00376 0.00000 -0.01106 -0.01043 2.81214 R7 2.69644 -0.03054 0.00000 -0.08240 -0.08292 2.61352 R8 4.16042 -0.00870 0.00000 -0.13210 -0.13212 4.02829 R9 2.08037 -0.00043 0.00000 0.00621 0.00621 2.08658 R10 2.80104 0.00309 0.00000 0.02186 0.02180 2.82283 R11 2.07818 -0.00069 0.00000 0.00359 0.00359 2.08177 R12 2.06506 -0.00051 0.00000 -0.00132 -0.00132 2.06375 R13 2.65553 0.00642 0.00000 0.01679 0.01675 2.67228 R14 2.81440 0.00321 0.00000 -0.01052 -0.01056 2.80385 R15 2.06929 -0.00008 0.00000 -0.00401 -0.00401 2.06528 R16 2.79967 0.00525 0.00000 0.04000 0.04005 2.83972 R17 2.12268 -0.00011 0.00000 0.00046 0.00046 2.12314 R18 2.12691 0.00016 0.00000 -0.00147 -0.00147 2.12544 R19 2.88388 -0.00201 0.00000 -0.00769 -0.00704 2.87684 R20 2.12146 -0.00033 0.00000 -0.00239 -0.00239 2.11907 R21 2.12794 -0.00016 0.00000 0.00585 0.00585 2.13379 R22 2.30659 0.00100 0.00000 0.00116 0.00116 2.30775 R23 2.66790 -0.00107 0.00000 -0.01347 -0.01353 2.65437 R24 2.30653 0.00033 0.00000 0.00052 0.00052 2.30706 R25 2.66015 0.00094 0.00000 -0.00328 -0.00326 2.65688 A1 2.05532 -0.00090 0.00000 0.00433 0.00355 2.05886 A2 2.10046 0.00134 0.00000 0.01193 0.01197 2.11243 A3 2.10329 -0.00008 0.00000 -0.00670 -0.00699 2.09630 A4 1.74580 -0.00276 0.00000 -0.03311 -0.03290 1.71290 A5 2.07769 0.00330 0.00000 0.01535 0.01510 2.09279 A6 2.07157 -0.00233 0.00000 -0.00422 -0.00494 2.06663 A7 1.71164 -0.00064 0.00000 0.01395 0.01453 1.72617 A8 1.66773 0.00233 0.00000 -0.00976 -0.01076 1.65696 A9 2.03650 -0.00049 0.00000 0.00238 0.00291 2.03941 A10 1.64416 0.00265 0.00000 0.01206 0.01233 1.65649 A11 2.10087 -0.00172 0.00000 -0.01106 -0.01161 2.08926 A12 2.10458 0.00059 0.00000 0.01209 0.01151 2.11609 A13 1.66073 0.00048 0.00000 0.03145 0.03199 1.69272 A14 1.67699 -0.00194 0.00000 -0.01842 -0.01940 1.65760 A15 2.03622 0.00074 0.00000 -0.00876 -0.00784 2.02837 A16 2.05563 0.00427 0.00000 0.01327 0.01232 2.06794 A17 2.10999 -0.00137 0.00000 -0.01721 -0.01674 2.09325 A18 2.09809 -0.00266 0.00000 0.00290 0.00327 2.10136 A19 1.56380 0.00022 0.00000 0.04629 0.04628 1.61008 A20 1.89240 -0.00333 0.00000 -0.05946 -0.05987 1.83253 A21 1.68299 0.00260 0.00000 -0.02142 -0.02007 1.66291 A22 2.21533 -0.00003 0.00000 -0.01178 -0.01221 2.20312 A23 2.12334 -0.00175 0.00000 -0.01247 -0.01248 2.11085 A24 1.84657 0.00200 0.00000 0.03614 0.03625 1.88283 A25 1.85312 0.00189 0.00000 0.04959 0.04902 1.90214 A26 1.61871 -0.00181 0.00000 -0.08962 -0.08893 1.52978 A27 1.78226 -0.00063 0.00000 0.02768 0.02866 1.81092 A28 2.16969 0.00190 0.00000 0.03133 0.03118 2.20087 A29 1.88844 -0.00378 0.00000 -0.03941 -0.03914 1.84930 A30 2.06543 0.00241 0.00000 0.02141 0.02138 2.08681 A31 1.91315 -0.00010 0.00000 -0.00783 -0.00714 1.90601 A32 1.88937 -0.00120 0.00000 0.00229 0.00296 1.89232 A33 1.97475 0.00214 0.00000 0.00033 -0.00192 1.97283 A34 1.85751 0.00047 0.00000 0.00132 0.00099 1.85850 A35 1.92194 -0.00057 0.00000 0.00017 0.00080 1.92274 A36 1.90312 -0.00085 0.00000 0.00392 0.00458 1.90770 A37 1.98256 -0.00293 0.00000 -0.00104 -0.00274 1.97981 A38 1.93176 -0.00027 0.00000 0.01570 0.01593 1.94769 A39 1.87509 0.00135 0.00000 -0.01862 -0.01835 1.85674 A40 1.90924 0.00270 0.00000 0.02199 0.02241 1.93165 A41 1.90640 -0.00053 0.00000 -0.01325 -0.01318 1.89322 A42 1.85396 -0.00020 0.00000 -0.00652 -0.00652 1.84744 A43 2.34144 0.00191 0.00000 0.01982 0.01971 2.36115 A44 1.91449 -0.00147 0.00000 -0.01838 -0.01870 1.89579 A45 2.02717 -0.00044 0.00000 -0.00103 -0.00113 2.02605 A46 2.33360 0.00378 0.00000 0.05697 0.05672 2.39032 A47 1.89762 0.00058 0.00000 0.00259 0.00241 1.90003 A48 2.05183 -0.00434 0.00000 -0.05897 -0.05916 1.99267 A49 1.87628 0.00274 0.00000 0.01986 0.01979 1.89608 D1 -1.10421 -0.00171 0.00000 -0.02642 -0.02544 -1.12965 D2 -2.93931 -0.00033 0.00000 -0.02753 -0.02688 -2.96620 D3 0.67694 -0.00130 0.00000 -0.05895 -0.05864 0.61830 D4 1.80438 0.00003 0.00000 0.01806 0.01888 1.82326 D5 -0.03072 0.00140 0.00000 0.01695 0.01744 -0.01328 D6 -2.69765 0.00043 0.00000 -0.01448 -0.01432 -2.71198 D7 -0.05876 0.00125 0.00000 0.07793 0.07828 0.01952 D8 2.87248 0.00225 0.00000 0.07284 0.07269 2.94516 D9 -2.96696 -0.00068 0.00000 0.03077 0.03175 -2.93520 D10 -0.03572 0.00031 0.00000 0.02569 0.02616 -0.00956 D11 -3.13465 -0.00239 0.00000 -0.06305 -0.06283 3.08570 D12 0.89492 -0.00157 0.00000 -0.05430 -0.05241 0.84251 D13 -1.00833 -0.00397 0.00000 -0.07100 -0.07104 -1.07937 D14 -1.01350 0.00015 0.00000 -0.05189 -0.05195 -1.06545 D15 3.01608 0.00096 0.00000 -0.04313 -0.04153 2.97455 D16 1.11283 -0.00143 0.00000 -0.05984 -0.06016 1.05267 D17 1.04598 0.00002 0.00000 -0.04893 -0.04864 0.99735 D18 -1.20762 0.00083 0.00000 -0.04018 -0.03822 -1.24584 D19 -3.11087 -0.00156 0.00000 -0.05688 -0.05685 3.11547 D20 -0.67350 0.00321 0.00000 -0.03341 -0.03315 -0.70664 D21 -2.82921 0.00203 0.00000 -0.07379 -0.07366 -2.90286 D22 1.43695 0.00165 0.00000 -0.06372 -0.06367 1.37327 D23 1.15270 0.00081 0.00000 -0.07879 -0.07867 1.07403 D24 -1.00301 -0.00038 0.00000 -0.11918 -0.11918 -1.12219 D25 -3.02004 -0.00076 0.00000 -0.10911 -0.10920 -3.12924 D26 2.93172 0.00123 0.00000 -0.06764 -0.06731 2.86441 D27 0.77601 0.00004 0.00000 -0.10803 -0.10782 0.66819 D28 -1.24102 -0.00034 0.00000 -0.09796 -0.09784 -1.33886 D29 1.19198 -0.00056 0.00000 -0.01678 -0.01767 1.17431 D30 -1.74075 -0.00170 0.00000 -0.00919 -0.00955 -1.75030 D31 2.91076 0.00133 0.00000 0.02551 0.02505 2.93581 D32 -0.02197 0.00018 0.00000 0.03310 0.03317 0.01120 D33 -0.54650 0.00000 0.00000 -0.00463 -0.00448 -0.55098 D34 2.80396 -0.00114 0.00000 0.00296 0.00364 2.80759 D35 -1.11937 0.00087 0.00000 -0.05409 -0.05556 -1.17493 D36 2.94758 -0.00098 0.00000 -0.06589 -0.06556 2.88202 D37 0.85737 -0.00287 0.00000 -0.06842 -0.06786 0.78951 D38 3.05126 0.00215 0.00000 -0.04908 -0.05087 3.00039 D39 0.83502 0.00030 0.00000 -0.06088 -0.06086 0.77415 D40 -1.25519 -0.00159 0.00000 -0.06342 -0.06317 -1.31836 D41 0.99932 0.00162 0.00000 -0.04253 -0.04483 0.95449 D42 -1.21691 -0.00023 0.00000 -0.05433 -0.05483 -1.27174 D43 2.97606 -0.00212 0.00000 -0.05687 -0.05713 2.91893 D44 2.65311 0.00118 0.00000 -0.09268 -0.09312 2.55998 D45 -1.61072 0.00102 0.00000 -0.09405 -0.09416 -1.70488 D46 0.50058 0.00048 0.00000 -0.08730 -0.08754 0.41305 D47 0.93313 -0.00086 0.00000 -0.09797 -0.09782 0.83530 D48 2.95249 -0.00102 0.00000 -0.09933 -0.09886 2.85363 D49 -1.21939 -0.00156 0.00000 -0.09258 -0.09224 -1.31163 D50 -0.79290 -0.00053 0.00000 -0.12233 -0.12249 -0.91539 D51 1.22646 -0.00069 0.00000 -0.12370 -0.12353 1.10293 D52 -2.94542 -0.00122 0.00000 -0.11695 -0.11691 -3.06233 D53 0.13155 -0.00406 0.00000 0.05371 0.05366 0.18521 D54 1.96367 -0.00402 0.00000 -0.00909 -0.00914 1.95452 D55 -1.77071 -0.00260 0.00000 0.01670 0.01690 -1.75380 D56 -1.68283 -0.00149 0.00000 0.04804 0.04800 -1.63483 D57 0.14929 -0.00146 0.00000 -0.01475 -0.01480 0.13448 D58 2.69810 -0.00004 0.00000 0.01104 0.01124 2.70934 D59 1.92100 -0.00157 0.00000 0.02279 0.02257 1.94358 D60 -2.53006 -0.00153 0.00000 -0.04001 -0.04023 -2.57030 D61 0.01875 -0.00011 0.00000 -0.01422 -0.01419 0.00456 D62 -1.22892 -0.00180 0.00000 -0.08221 -0.08286 -1.31177 D63 1.89821 -0.00129 0.00000 -0.04465 -0.04550 1.85271 D64 0.40311 -0.00018 0.00000 -0.04264 -0.04254 0.36057 D65 -2.75294 0.00033 0.00000 -0.00508 -0.00519 -2.75814 D66 3.11257 0.00038 0.00000 -0.01980 -0.01962 3.09295 D67 -0.04349 0.00089 0.00000 0.01776 0.01773 -0.02575 D68 1.18420 -0.00013 0.00000 -0.00656 -0.00532 1.17888 D69 -1.93871 -0.00117 0.00000 -0.04661 -0.04567 -1.98438 D70 3.13456 0.00033 0.00000 0.04654 0.04675 -3.10187 D71 0.01166 -0.00071 0.00000 0.00649 0.00640 0.01806 D72 -0.55889 0.00162 0.00000 0.07617 0.07649 -0.48240 D73 2.60139 0.00058 0.00000 0.03611 0.03613 2.63752 D74 0.08764 0.00075 0.00000 0.10510 0.10497 0.19261 D75 2.25558 0.00036 0.00000 0.14176 0.14175 2.39734 D76 -2.00513 0.00132 0.00000 0.13880 0.13886 -1.86627 D77 -2.06003 -0.00022 0.00000 0.11493 0.11501 -1.94502 D78 0.10792 -0.00061 0.00000 0.15159 0.15179 0.25971 D79 2.13038 0.00035 0.00000 0.14863 0.14890 2.27928 D80 2.19114 0.00003 0.00000 0.11096 0.11068 2.30182 D81 -1.92410 -0.00036 0.00000 0.14762 0.14746 -1.77663 D82 0.09837 0.00061 0.00000 0.14466 0.14457 0.24294 D83 0.05099 -0.00130 0.00000 -0.01403 -0.01375 0.03725 D84 -3.10216 -0.00087 0.00000 0.01622 0.01574 -3.08641 D85 -0.03873 0.00117 0.00000 0.00437 0.00424 -0.03450 D86 3.11810 0.00023 0.00000 -0.02959 -0.02721 3.09088 Item Value Threshold Converged? Maximum Force 0.030543 0.000450 NO RMS Force 0.003081 0.000300 NO Maximum Displacement 0.318679 0.001800 NO RMS Displacement 0.080078 0.001200 NO Predicted change in Energy=-5.432298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.884806 -0.622986 1.431365 2 6 0 1.258892 -1.346293 0.301091 3 6 0 1.330650 1.361388 0.175501 4 6 0 0.935902 0.772998 1.363229 5 1 0 0.394560 -1.116805 2.284792 6 1 0 0.476981 1.379437 2.160225 7 6 0 -0.360892 -0.671460 -1.053839 8 1 0 0.051969 -1.230710 -1.896123 9 6 0 -0.388772 0.735862 -0.918287 10 1 0 -0.109451 1.462341 -1.685512 11 1 0 1.193953 2.447493 0.030978 12 1 0 1.075725 -2.432746 0.258131 13 6 0 2.311394 0.693209 -0.731721 14 1 0 2.058877 0.943378 -1.797525 15 1 0 3.330309 1.126923 -0.534904 16 6 0 2.362583 -0.816795 -0.545073 17 1 0 2.407862 -1.337084 -1.537394 18 1 0 3.324380 -1.079387 -0.014997 19 6 0 -1.465156 -1.229880 -0.235164 20 6 0 -1.531893 1.039033 0.008809 21 8 0 -1.912891 -2.347075 -0.028372 22 8 0 -2.067036 2.034960 0.469469 23 8 0 -2.124896 -0.170939 0.410111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393066 0.000000 3 C 2.390337 2.711541 0.000000 4 C 1.398579 2.392457 1.383014 0.000000 5 H 1.101152 2.175960 3.386268 2.171102 0.000000 6 H 2.169622 3.390777 2.160603 1.101626 2.500707 7 C 2.780352 2.216966 2.916343 3.100056 3.451884 8 H 3.483550 2.509536 3.556068 3.926774 4.196474 9 C 2.998222 2.921823 2.131681 2.638457 3.782288 10 H 3.879699 3.702348 2.355303 3.295873 4.761233 11 H 3.388878 3.803944 1.104173 2.155323 4.292194 12 H 2.165216 1.102623 3.803586 3.393757 2.510586 13 C 2.906280 2.516750 1.493778 2.507421 4.006214 14 H 3.775933 3.207297 2.144266 3.358641 4.866171 15 H 3.592893 3.332635 2.135014 3.075933 4.647970 16 C 2.475418 1.488118 2.515669 2.864345 3.459950 17 H 3.412208 2.168005 3.372854 3.877206 4.325623 18 H 2.872593 2.106512 3.157314 3.321998 3.724819 19 C 2.944140 2.778770 3.834037 3.511617 3.133929 20 C 3.259817 3.682892 2.885455 2.827585 3.679533 21 O 3.595890 3.342203 4.931006 4.448261 3.491221 22 O 4.086966 4.745842 3.476261 3.377720 4.391865 23 O 3.210236 3.583764 3.787329 3.341846 3.279749 6 7 8 9 10 6 H 0.000000 7 C 3.903642 0.000000 8 H 4.842258 1.092089 0.000000 9 C 3.262047 1.414110 2.240050 0.000000 10 H 3.891076 2.239495 2.706093 1.092898 0.000000 11 H 2.487666 3.649964 4.306626 2.517102 2.369752 12 H 4.302232 2.624360 2.670913 3.683584 4.511552 13 C 3.492754 3.017813 3.187836 2.706940 2.713259 14 H 4.284428 3.002674 2.960416 2.609044 2.232380 15 H 3.933061 4.138652 4.261322 3.759186 3.642576 16 C 3.962016 2.774397 2.708430 3.181192 3.550495 17 H 4.977969 2.888405 2.385421 3.535755 3.767703 18 H 4.345699 3.850563 3.777593 4.230669 4.587178 19 C 4.039594 1.483732 2.249545 2.342947 3.345071 20 C 2.963113 2.329431 3.359929 1.502713 2.252389 21 O 4.938455 2.503592 2.931798 3.552378 4.528815 22 O 3.124162 3.543459 4.555306 2.535762 2.967149 23 O 3.498047 2.346354 3.343736 2.366655 3.334855 11 12 13 14 15 11 H 0.000000 12 H 4.886953 0.000000 13 C 2.215376 3.504038 0.000000 14 H 2.520690 4.073147 1.123515 0.000000 15 H 2.574518 4.287575 1.124737 1.801232 0.000000 16 C 3.514698 2.216403 1.522357 2.181531 2.171321 17 H 4.272749 2.489774 2.186437 2.321630 2.815533 18 H 4.120645 2.638680 2.163778 2.978335 2.266747 19 C 4.545851 2.854173 4.266986 4.425249 5.351715 20 C 3.068304 4.349147 3.929228 4.020650 4.893298 21 O 5.713483 3.003539 5.251915 5.452699 6.310023 22 O 3.316099 5.466444 4.734322 4.832595 5.564588 23 O 4.244371 3.922096 4.661673 4.859971 5.686542 16 17 18 19 20 16 C 0.000000 17 H 1.121362 0.000000 18 H 1.129155 1.795579 0.000000 19 C 3.862417 4.087489 4.796955 0.000000 20 C 4.349462 4.853694 5.298270 2.282968 0.000000 21 O 4.570384 4.686804 5.388527 1.221211 3.407678 22 O 5.365009 5.951714 6.245097 3.393810 1.220842 23 O 4.633246 5.069375 5.540813 1.404632 1.405961 21 22 23 21 O 0.000000 22 O 4.412917 0.000000 23 O 2.229973 2.207456 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789087 0.465407 1.513486 2 6 0 -1.208335 1.312410 0.490036 3 6 0 -1.404129 -1.364313 0.103677 4 6 0 -0.904317 -0.913770 1.311951 5 1 0 -0.220987 0.852398 2.373739 6 1 0 -0.418306 -1.613834 2.010008 7 6 0 0.284702 0.721023 -1.038375 8 1 0 -0.160513 1.377118 -1.789361 9 6 0 0.261633 -0.692885 -1.044576 10 1 0 -0.100275 -1.327447 -1.857460 11 1 0 -1.324162 -2.434361 -0.156705 12 1 0 -0.982284 2.390397 0.541247 13 6 0 -2.415164 -0.573087 -0.659961 14 1 0 -2.247031 -0.722805 -1.760689 15 1 0 -3.435835 -0.987898 -0.433696 16 6 0 -2.388911 0.911088 -0.322169 17 1 0 -2.479663 1.530543 -1.252487 18 1 0 -3.300115 1.152745 0.299361 19 6 0 1.465205 1.153866 -0.250644 20 6 0 1.451470 -1.129020 -0.236975 21 8 0 1.973353 2.227671 0.032346 22 8 0 1.973818 -2.184951 0.083364 23 8 0 2.121675 0.012133 0.237706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2626435 0.8562540 0.6521064 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8130092071 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 -0.022955 0.000246 0.007651 Ang= -2.77 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) = -0.488305958361E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-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 -0.002099726 -0.004069654 -0.002314180 2 6 0.001873054 -0.001018718 0.003352441 3 6 0.003959731 0.005604491 -0.007950997 4 6 -0.004377128 -0.002884756 0.007561034 5 1 0.000539737 -0.000042405 -0.000344772 6 1 0.001563939 0.000044691 0.001198360 7 6 0.004421158 0.007420204 0.002883720 8 1 0.002174181 0.000171360 0.002165756 9 6 -0.013930540 -0.006706497 -0.001241111 10 1 0.000551423 0.000004492 -0.000650126 11 1 0.002088835 -0.000153864 0.000435514 12 1 -0.001190047 0.000983273 -0.001661452 13 6 -0.002300169 0.000870180 0.000421974 14 1 0.000918739 -0.000474342 -0.000138023 15 1 -0.000234428 -0.000123091 0.000579342 16 6 0.003348566 -0.000016250 -0.000397912 17 1 -0.002532194 0.000954228 -0.000049985 18 1 -0.000034317 -0.000184518 -0.000609719 19 6 0.001141988 -0.000008181 -0.001284332 20 6 0.001930839 -0.001500097 -0.000858509 21 8 0.001283093 -0.000317826 -0.000081084 22 8 0.004808426 0.003473398 -0.003058876 23 8 -0.003905162 -0.002026116 0.002042939 ------------------------------------------------------------------- Cartesian Forces: Max 0.013930540 RMS 0.003164744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009601263 RMS 0.001797167 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 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07093 -0.00402 0.00178 0.00726 0.01116 Eigenvalues --- 0.01127 0.01329 0.01500 0.01709 0.01748 Eigenvalues --- 0.02087 0.02364 0.02460 0.02662 0.03024 Eigenvalues --- 0.03218 0.03289 0.03472 0.03712 0.03807 Eigenvalues --- 0.04103 0.04173 0.04302 0.04376 0.05014 Eigenvalues --- 0.06066 0.06595 0.06891 0.07254 0.07899 Eigenvalues --- 0.08171 0.08225 0.09831 0.09912 0.10169 Eigenvalues --- 0.11005 0.12870 0.13021 0.15935 0.25296 Eigenvalues --- 0.27975 0.29297 0.30929 0.31579 0.32253 Eigenvalues --- 0.32360 0.32707 0.32958 0.33323 0.33761 Eigenvalues --- 0.35384 0.36369 0.36509 0.38814 0.39891 Eigenvalues --- 0.41078 0.44710 0.49515 0.55313 0.66342 Eigenvalues --- 0.88694 1.13122 1.15576 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D34 1 0.56195 0.53416 -0.17092 -0.14612 0.14222 D6 D73 D58 D65 D33 1 -0.13920 0.13893 0.13587 -0.13023 0.12336 RFO step: Lambda0=6.221512851D-05 Lambda=-5.80008072D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.896 Iteration 1 RMS(Cart)= 0.06956968 RMS(Int)= 0.00275387 Iteration 2 RMS(Cart)= 0.00331425 RMS(Int)= 0.00075385 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00075384 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 -0.00200 0.00000 0.00566 0.00566 2.63817 R2 2.64293 0.00204 0.00000 0.00568 0.00563 2.64856 R3 2.08088 -0.00049 0.00000 -0.00120 -0.00120 2.07967 R4 4.18946 -0.00216 0.00000 -0.15076 -0.14986 4.03960 R5 2.08366 -0.00071 0.00000 -0.00526 -0.00526 2.07840 R6 2.81214 0.00058 0.00000 0.00614 0.00602 2.81815 R7 2.61352 0.00960 0.00000 0.02580 0.02574 2.63926 R8 4.02829 0.00457 0.00000 0.06495 0.06469 4.09299 R9 2.08658 -0.00047 0.00000 -0.00068 -0.00068 2.08590 R10 2.82283 -0.00173 0.00000 0.00032 -0.00032 2.82251 R11 2.08177 0.00024 0.00000 -0.00056 -0.00056 2.08121 R12 2.06375 -0.00094 0.00000 -0.00279 -0.00279 2.06096 R13 2.67228 -0.00663 0.00000 -0.02974 -0.02850 2.64378 R14 2.80385 -0.00012 0.00000 0.00836 0.00808 2.81193 R15 2.06528 0.00060 0.00000 0.00112 0.00112 2.06640 R16 2.83972 -0.00659 0.00000 -0.03561 -0.03524 2.80448 R17 2.12314 -0.00018 0.00000 0.00141 0.00141 2.12454 R18 2.12544 -0.00016 0.00000 -0.00199 -0.00199 2.12345 R19 2.87684 -0.00078 0.00000 0.00453 0.00346 2.88030 R20 2.11907 -0.00050 0.00000 -0.00236 -0.00236 2.11670 R21 2.13379 -0.00027 0.00000 -0.00228 -0.00228 2.13151 R22 2.30775 -0.00019 0.00000 -0.00109 -0.00109 2.30666 R23 2.65437 0.00301 0.00000 0.02367 0.02335 2.67772 R24 2.30706 -0.00043 0.00000 -0.00103 -0.00103 2.30603 R25 2.65688 0.00361 0.00000 0.01267 0.01278 2.66966 A1 2.05886 0.00023 0.00000 -0.00292 -0.00490 2.05396 A2 2.11243 -0.00021 0.00000 0.00755 0.00785 2.12028 A3 2.09630 0.00004 0.00000 0.00428 0.00465 2.10095 A4 1.71290 0.00012 0.00000 0.02497 0.02423 1.73713 A5 2.09279 -0.00068 0.00000 0.01966 0.02014 2.11293 A6 2.06663 0.00168 0.00000 -0.01603 -0.01621 2.05042 A7 1.72617 0.00002 0.00000 -0.03691 -0.03669 1.68948 A8 1.65696 -0.00143 0.00000 -0.01829 -0.01793 1.63903 A9 2.03941 -0.00044 0.00000 0.00883 0.00823 2.04764 A10 1.65649 -0.00027 0.00000 0.05558 0.05446 1.71095 A11 2.08926 0.00110 0.00000 0.01349 0.01054 2.09980 A12 2.11609 -0.00055 0.00000 -0.01038 -0.00993 2.10616 A13 1.69272 0.00118 0.00000 0.05881 0.05827 1.75100 A14 1.65760 -0.00046 0.00000 -0.07330 -0.07363 1.58397 A15 2.02837 -0.00070 0.00000 -0.01719 -0.01568 2.01270 A16 2.06794 -0.00210 0.00000 0.00434 0.00256 2.07051 A17 2.09325 0.00081 0.00000 0.00102 0.00162 2.09487 A18 2.10136 0.00137 0.00000 0.00042 0.00116 2.10252 A19 1.61008 -0.00255 0.00000 -0.05448 -0.05437 1.55571 A20 1.83253 0.00418 0.00000 0.09241 0.09318 1.92571 A21 1.66291 -0.00116 0.00000 -0.01648 -0.01608 1.64684 A22 2.20312 -0.00057 0.00000 -0.00972 -0.00876 2.19436 A23 2.11085 0.00079 0.00000 0.02145 0.02047 2.13133 A24 1.88283 -0.00031 0.00000 -0.01829 -0.01844 1.86438 A25 1.90214 -0.00250 0.00000 -0.07554 -0.07534 1.82680 A26 1.52978 0.00104 0.00000 0.00051 0.00030 1.53008 A27 1.81092 -0.00076 0.00000 -0.01395 -0.01354 1.79739 A28 2.20087 -0.00069 0.00000 0.00199 -0.00018 2.20069 A29 1.84930 0.00300 0.00000 0.02787 0.02630 1.87560 A30 2.08681 -0.00132 0.00000 0.02005 0.01931 2.10612 A31 1.90601 -0.00022 0.00000 -0.00253 -0.00158 1.90443 A32 1.89232 0.00014 0.00000 0.00750 0.00833 1.90065 A33 1.97283 0.00083 0.00000 0.00035 -0.00271 1.97013 A34 1.85850 0.00013 0.00000 0.00114 0.00069 1.85919 A35 1.92274 -0.00044 0.00000 -0.01075 -0.01020 1.91254 A36 1.90770 -0.00046 0.00000 0.00466 0.00586 1.91356 A37 1.97981 0.00021 0.00000 -0.00601 -0.00883 1.97099 A38 1.94769 -0.00023 0.00000 -0.00939 -0.00859 1.93910 A39 1.85674 -0.00025 0.00000 0.00387 0.00471 1.86145 A40 1.93165 -0.00090 0.00000 -0.00107 -0.00030 1.93136 A41 1.89322 0.00070 0.00000 -0.00052 0.00025 1.89347 A42 1.84744 0.00057 0.00000 0.01521 0.01481 1.86225 A43 2.36115 -0.00145 0.00000 -0.01099 -0.01078 2.35037 A44 1.89579 0.00047 0.00000 0.01050 0.00996 1.90575 A45 2.02605 0.00098 0.00000 0.00079 0.00100 2.02705 A46 2.39032 -0.00822 0.00000 -0.09653 -0.09679 2.29353 A47 1.90003 0.00111 0.00000 0.00496 0.00542 1.90545 A48 1.99267 0.00711 0.00000 0.09176 0.09151 2.08418 A49 1.89608 -0.00427 0.00000 -0.02574 -0.02599 1.87008 D1 -1.12965 0.00050 0.00000 -0.01000 -0.00977 -1.13942 D2 -2.96620 0.00061 0.00000 0.01220 0.01230 -2.95390 D3 0.61830 -0.00069 0.00000 -0.02077 -0.02091 0.59739 D4 1.82326 0.00089 0.00000 0.04378 0.04380 1.86706 D5 -0.01328 0.00100 0.00000 0.06597 0.06586 0.05258 D6 -2.71198 -0.00030 0.00000 0.03300 0.03266 -2.67931 D7 0.01952 0.00056 0.00000 0.08122 0.08070 0.10022 D8 2.94516 0.00115 0.00000 0.11108 0.11058 3.05574 D9 -2.93520 0.00021 0.00000 0.02758 0.02738 -2.90782 D10 -0.00956 0.00080 0.00000 0.05744 0.05725 0.04769 D11 3.08570 0.00080 0.00000 -0.03525 -0.03605 3.04965 D12 0.84251 0.00127 0.00000 -0.02886 -0.02887 0.81365 D13 -1.07937 0.00114 0.00000 -0.02248 -0.02231 -1.10168 D14 -1.06545 0.00013 0.00000 -0.01768 -0.01862 -1.08408 D15 2.97455 0.00059 0.00000 -0.01128 -0.01144 2.96311 D16 1.05267 0.00047 0.00000 -0.00491 -0.00488 1.04778 D17 0.99735 -0.00064 0.00000 -0.01940 -0.01968 0.97766 D18 -1.24584 -0.00017 0.00000 -0.01301 -0.01250 -1.25834 D19 3.11547 -0.00030 0.00000 -0.00664 -0.00594 3.10952 D20 -0.70664 -0.00037 0.00000 -0.09416 -0.09395 -0.80059 D21 -2.90286 0.00087 0.00000 -0.08019 -0.07973 -2.98259 D22 1.37327 0.00045 0.00000 -0.09573 -0.09565 1.27762 D23 1.07403 -0.00071 0.00000 -0.07903 -0.07934 0.99469 D24 -1.12219 0.00053 0.00000 -0.06506 -0.06512 -1.18731 D25 -3.12924 0.00012 0.00000 -0.08060 -0.08104 3.07290 D26 2.86441 -0.00155 0.00000 -0.12912 -0.12922 2.73519 D27 0.66819 -0.00031 0.00000 -0.11515 -0.11500 0.55319 D28 -1.33886 -0.00072 0.00000 -0.13069 -0.13092 -1.46978 D29 1.17431 -0.00068 0.00000 -0.08472 -0.08579 1.08852 D30 -1.75030 -0.00120 0.00000 -0.11481 -0.11586 -1.86616 D31 2.93581 0.00076 0.00000 0.01986 0.01996 2.95577 D32 0.01120 0.00024 0.00000 -0.01023 -0.01011 0.00109 D33 -0.55098 0.00013 0.00000 -0.03094 -0.03061 -0.58159 D34 2.80759 -0.00039 0.00000 -0.06103 -0.06067 2.74692 D35 -1.17493 0.00034 0.00000 0.03088 0.03248 -1.14245 D36 2.88202 0.00119 0.00000 0.04459 0.04598 2.92800 D37 0.78951 0.00236 0.00000 0.02503 0.02723 0.81674 D38 3.00039 -0.00094 0.00000 -0.00385 -0.00536 2.99502 D39 0.77415 -0.00009 0.00000 0.00986 0.00814 0.78229 D40 -1.31836 0.00108 0.00000 -0.00969 -0.01062 -1.32898 D41 0.95449 -0.00034 0.00000 0.01760 0.01732 0.97182 D42 -1.27174 0.00052 0.00000 0.03132 0.03082 -1.24092 D43 2.91893 0.00169 0.00000 0.01176 0.01207 2.93100 D44 2.55998 -0.00037 0.00000 -0.09728 -0.09764 2.46234 D45 -1.70488 -0.00026 0.00000 -0.09320 -0.09311 -1.79799 D46 0.41305 -0.00021 0.00000 -0.08182 -0.08156 0.33148 D47 0.83530 0.00034 0.00000 -0.11519 -0.11484 0.72046 D48 2.85363 0.00045 0.00000 -0.11110 -0.11031 2.74332 D49 -1.31163 0.00050 0.00000 -0.09973 -0.09877 -1.41040 D50 -0.91539 -0.00063 0.00000 -0.14067 -0.14092 -1.05631 D51 1.10293 -0.00053 0.00000 -0.13658 -0.13638 0.96655 D52 -3.06233 -0.00048 0.00000 -0.12520 -0.12484 3.09602 D53 0.18521 0.00053 0.00000 0.01274 0.01281 0.19803 D54 1.95452 -0.00045 0.00000 -0.04701 -0.04651 1.90801 D55 -1.75380 0.00106 0.00000 0.04853 0.04918 -1.70462 D56 -1.63483 0.00072 0.00000 0.01317 0.01272 -1.62210 D57 0.13448 -0.00026 0.00000 -0.04658 -0.04661 0.08788 D58 2.70934 0.00125 0.00000 0.04896 0.04909 2.75843 D59 1.94358 0.00073 0.00000 0.02350 0.02322 1.96679 D60 -2.57030 -0.00025 0.00000 -0.03624 -0.03611 -2.60641 D61 0.00456 0.00125 0.00000 0.05930 0.05958 0.06415 D62 -1.31177 0.00298 0.00000 0.05053 0.05110 -1.26067 D63 1.85271 0.00298 0.00000 0.03266 0.03338 1.88609 D64 0.36057 -0.00060 0.00000 -0.02033 -0.02048 0.34009 D65 -2.75814 -0.00060 0.00000 -0.03820 -0.03820 -2.79634 D66 3.09295 -0.00100 0.00000 -0.03859 -0.03874 3.05420 D67 -0.02575 -0.00099 0.00000 -0.05646 -0.05647 -0.08222 D68 1.17888 0.00065 0.00000 0.02071 0.02093 1.19981 D69 -1.98438 0.00078 0.00000 0.03533 0.03520 -1.94917 D70 -3.10187 -0.00125 0.00000 -0.05828 -0.05852 3.12279 D71 0.01806 -0.00112 0.00000 -0.04367 -0.04425 -0.02619 D72 -0.48240 0.00025 0.00000 0.02240 0.02313 -0.45927 D73 2.63752 0.00038 0.00000 0.03701 0.03741 2.67493 D74 0.19261 -0.00047 0.00000 0.13101 0.13101 0.32362 D75 2.39734 -0.00135 0.00000 0.11278 0.11248 2.50982 D76 -1.86627 -0.00076 0.00000 0.13019 0.13033 -1.73595 D77 -1.94502 -0.00044 0.00000 0.14198 0.14235 -1.80267 D78 0.25971 -0.00132 0.00000 0.12374 0.12382 0.38352 D79 2.27928 -0.00073 0.00000 0.14115 0.14166 2.42094 D80 2.30182 -0.00008 0.00000 0.14407 0.14398 2.44581 D81 -1.77663 -0.00096 0.00000 0.12583 0.12545 -1.65118 D82 0.24294 -0.00036 0.00000 0.14324 0.14330 0.38624 D83 0.03725 0.00015 0.00000 0.02770 0.02809 0.06534 D84 -3.08641 0.00018 0.00000 0.01391 0.01425 -3.07217 D85 -0.03450 0.00062 0.00000 0.00952 0.00909 -0.02540 D86 3.09088 0.00052 0.00000 0.01811 0.01894 3.10982 Item Value Threshold Converged? Maximum Force 0.009601 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.367428 0.001800 NO RMS Displacement 0.069629 0.001200 NO Predicted change in Energy=-4.402914D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860679 -0.649130 1.448848 2 6 0 1.217963 -1.356090 0.299267 3 6 0 1.313233 1.362929 0.208811 4 6 0 0.972048 0.747594 1.415271 5 1 0 0.386396 -1.149102 2.306879 6 1 0 0.624790 1.348861 2.270148 7 6 0 -0.294879 -0.649279 -1.035401 8 1 0 0.187316 -1.197192 -1.845781 9 6 0 -0.410933 0.742040 -0.945719 10 1 0 -0.105007 1.464367 -1.707544 11 1 0 1.238644 2.459013 0.101878 12 1 0 0.990545 -2.427411 0.198273 13 6 0 2.229019 0.687599 -0.758726 14 1 0 1.864443 0.877996 -1.805049 15 1 0 3.247185 1.157186 -0.684647 16 6 0 2.338938 -0.813986 -0.521417 17 1 0 2.428518 -1.362267 -1.494049 18 1 0 3.287941 -1.016717 0.053525 19 6 0 -1.418305 -1.226685 -0.248834 20 6 0 -1.545393 1.036574 -0.035390 21 8 0 -1.837382 -2.356335 -0.053350 22 8 0 -2.011138 2.093657 0.358039 23 8 0 -2.126764 -0.178762 0.389757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396058 0.000000 3 C 2.406424 2.722191 0.000000 4 C 1.401559 2.394039 1.396635 0.000000 5 H 1.100515 2.182855 3.401649 2.176099 0.000000 6 H 2.173050 3.398968 2.173307 1.101329 2.509581 7 C 2.739855 2.137664 2.860606 3.092272 3.447433 8 H 3.407105 2.385102 3.470339 3.877171 4.157707 9 C 3.047344 2.933503 2.165916 2.736227 3.845977 10 H 3.919468 3.705740 2.386233 3.380204 4.815317 11 H 3.408481 3.820262 1.103811 2.173713 4.313566 12 H 2.177862 1.099840 3.804065 3.400306 2.538757 13 C 2.921058 2.513612 1.493608 2.511939 4.020779 14 H 3.731956 3.136434 2.143508 3.344224 4.816814 15 H 3.675593 3.376741 2.140273 3.123086 4.738386 16 C 2.468678 1.491303 2.514809 2.838605 3.453112 17 H 3.409886 2.163669 3.401512 3.877752 4.320041 18 H 2.823764 2.111959 3.096175 3.214110 3.676152 19 C 2.899907 2.695750 3.791680 3.518637 3.129637 20 C 3.291466 3.670555 2.887540 2.919835 3.741018 21 O 3.528552 3.234187 4.881396 4.436678 3.460243 22 O 4.118262 4.725601 3.407004 3.439335 4.479021 23 O 3.204331 3.547040 3.774007 3.393000 3.306492 6 7 8 9 10 6 H 0.000000 7 C 3.970517 0.000000 8 H 4.859489 1.090612 0.000000 9 C 3.432602 1.399028 2.220052 0.000000 10 H 4.045735 2.226056 2.681129 1.093492 0.000000 11 H 2.512100 3.647818 4.273933 2.601262 2.463479 12 H 4.322808 2.517145 2.517295 3.649421 4.469709 13 C 3.490687 2.869469 2.983735 2.647126 2.636532 14 H 4.285520 2.754559 2.668486 2.436035 2.057200 15 H 3.955314 3.991561 4.031640 3.690844 3.518219 16 C 3.925436 2.688550 2.555438 3.187952 3.545512 17 H 4.977231 2.852297 2.274633 3.576486 3.801866 18 H 4.195444 3.762627 3.640578 4.215848 4.557327 19 C 4.141611 1.488010 2.264758 2.318691 3.330818 20 C 3.181623 2.325061 3.357009 1.484066 2.248070 21 O 5.018905 2.501556 2.942078 3.525763 4.509461 22 O 3.340509 3.522914 4.529869 2.467248 2.880274 23 O 3.666136 2.368178 3.374877 2.361239 3.344555 11 12 13 14 15 11 H 0.000000 12 H 4.893668 0.000000 13 C 2.204403 3.486108 0.000000 14 H 2.554919 3.962664 1.124259 0.000000 15 H 2.519447 4.326813 1.123682 1.801450 0.000000 16 C 3.508799 2.222444 1.524190 2.176157 2.176482 17 H 4.308708 2.462977 2.186881 2.331025 2.770016 18 H 4.035178 2.699821 2.164661 3.011740 2.296174 19 C 4.557055 2.728407 4.150596 4.198562 5.257335 20 C 3.129383 4.299392 3.858910 3.844974 4.837860 21 O 5.716084 2.839989 5.128226 5.218511 6.212583 22 O 3.280273 5.429151 4.604682 4.601838 5.441887 23 O 4.285640 3.848468 4.587204 4.675858 5.640783 16 17 18 19 20 16 C 0.000000 17 H 1.120112 0.000000 18 H 1.127947 1.803606 0.000000 19 C 3.789657 4.045614 4.720620 0.000000 20 C 4.329992 4.865604 5.252145 2.276852 0.000000 21 O 4.476559 4.611041 5.298578 1.220634 3.405497 22 O 5.305751 5.923191 6.152024 3.427014 1.220299 23 O 4.601766 5.069518 5.489467 1.416989 1.412722 21 22 23 21 O 0.000000 22 O 4.472344 0.000000 23 O 2.240961 2.275580 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790881 0.516991 1.514611 2 6 0 -1.184449 1.319186 0.441966 3 6 0 -1.365679 -1.381455 0.152117 4 6 0 -0.945646 -0.869656 1.381842 5 1 0 -0.259051 0.937086 2.381681 6 1 0 -0.573813 -1.543622 2.169519 7 6 0 0.237117 0.677740 -1.019987 8 1 0 -0.268771 1.298628 -1.760265 9 6 0 0.315773 -0.718908 -1.041593 10 1 0 -0.049797 -1.372400 -1.838481 11 1 0 -1.329499 -2.467666 -0.040850 12 1 0 -0.930396 2.388808 0.410111 13 6 0 -2.308531 -0.610205 -0.712214 14 1 0 -2.003183 -0.729151 -1.787655 15 1 0 -3.335277 -1.057401 -0.620179 16 6 0 -2.361227 0.871083 -0.357020 17 1 0 -2.483370 1.494562 -1.279519 18 1 0 -3.273448 1.053739 0.280753 19 6 0 1.415677 1.163586 -0.252444 20 6 0 1.485451 -1.111922 -0.217067 21 8 0 1.877793 2.263588 0.005220 22 8 0 1.938571 -2.207866 0.070541 23 8 0 2.123758 0.051625 0.267192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407959 0.8792044 0.6650333 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9087029972 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.009647 0.004877 -0.005708 Ang= 1.40 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) = -0.473374904963E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.002958335 0.003887663 -0.001010524 2 6 0.000920835 0.003555506 0.001035783 3 6 0.003190237 -0.002297576 0.003476239 4 6 -0.003341435 -0.001332731 -0.003958314 5 1 -0.000136094 0.000076183 -0.000853757 6 1 -0.000106799 -0.000153226 -0.000634247 7 6 -0.005891367 -0.008999913 0.000508394 8 1 -0.001836210 -0.001920370 -0.002258928 9 6 0.004942728 0.006608974 -0.000633033 10 1 -0.001534324 0.001310802 0.000131144 11 1 -0.001732620 -0.001410871 0.000662690 12 1 0.000766510 -0.001440245 0.001260024 13 6 0.000093277 -0.001987818 -0.000164588 14 1 0.003904497 0.000157624 -0.001049693 15 1 0.000220221 -0.000650939 0.001169630 16 6 0.004809016 0.001221968 0.001630253 17 1 -0.000950294 0.000808089 -0.000600959 18 1 0.000355739 -0.000492811 -0.001177060 19 6 -0.003103264 -0.000000959 0.002334350 20 6 -0.000490848 0.001350568 -0.000641149 21 8 -0.000087870 0.000986290 0.000698275 22 8 -0.006294891 -0.004899316 0.004663130 23 8 0.003344621 0.005623108 -0.004587659 ------------------------------------------------------------------- Cartesian Forces: Max 0.008999913 RMS 0.002767818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011307971 RMS 0.002200753 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 --- -0.07068 -0.00322 0.00154 0.00728 0.01124 Eigenvalues --- 0.01136 0.01355 0.01589 0.01743 0.01847 Eigenvalues --- 0.02087 0.02377 0.02527 0.02661 0.03156 Eigenvalues --- 0.03246 0.03307 0.03463 0.03805 0.03909 Eigenvalues --- 0.04110 0.04176 0.04399 0.04442 0.05069 Eigenvalues --- 0.06232 0.06603 0.06895 0.07306 0.08142 Eigenvalues --- 0.08219 0.08486 0.09905 0.10043 0.10416 Eigenvalues --- 0.11580 0.12860 0.13068 0.15834 0.25498 Eigenvalues --- 0.27923 0.29281 0.30980 0.31684 0.32252 Eigenvalues --- 0.32359 0.32704 0.32938 0.33335 0.33941 Eigenvalues --- 0.35451 0.36366 0.36492 0.38781 0.39850 Eigenvalues --- 0.41047 0.44732 0.49431 0.55522 0.66523 Eigenvalues --- 0.89034 1.13124 1.15578 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D34 1 0.56289 0.52939 -0.17068 -0.14847 0.14158 D73 D6 D58 D65 D33 1 0.14056 -0.13690 0.13687 -0.13444 0.12273 RFO step: Lambda0=5.527741003D-05 Lambda=-5.81918001D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.08747308 RMS(Int)= 0.00425988 Iteration 2 RMS(Cart)= 0.00556228 RMS(Int)= 0.00127112 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00127107 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00127107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63817 -0.00254 0.00000 0.00808 0.00776 2.64593 R2 2.64856 -0.00538 0.00000 -0.00938 -0.00945 2.63912 R3 2.07967 -0.00064 0.00000 -0.00230 -0.00230 2.07737 R4 4.03960 0.00460 0.00000 -0.01704 -0.01800 4.02160 R5 2.07840 0.00113 0.00000 0.00261 0.00261 2.08100 R6 2.81815 0.00315 0.00000 0.00167 0.00067 2.81882 R7 2.63926 -0.00510 0.00000 0.00173 0.00197 2.64123 R8 4.09299 0.00247 0.00000 0.03307 0.03446 4.12745 R9 2.08590 -0.00135 0.00000 -0.00338 -0.00338 2.08252 R10 2.82251 0.00385 0.00000 -0.00560 -0.00534 2.81717 R11 2.08121 -0.00054 0.00000 -0.00108 -0.00108 2.08013 R12 2.06096 0.00183 0.00000 0.00628 0.00628 2.06724 R13 2.64378 0.00843 0.00000 0.01965 0.01989 2.66366 R14 2.81193 0.00074 0.00000 0.00096 0.00086 2.81279 R15 2.06640 0.00035 0.00000 -0.00056 -0.00056 2.06584 R16 2.80448 0.00603 0.00000 0.01422 0.01417 2.81865 R17 2.12454 -0.00026 0.00000 0.00055 0.00055 2.12509 R18 2.12345 0.00000 0.00000 0.00031 0.00031 2.12376 R19 2.88030 -0.00085 0.00000 -0.01277 -0.01313 2.86717 R20 2.11670 0.00005 0.00000 -0.00092 -0.00092 2.11578 R21 2.13151 -0.00021 0.00000 -0.00081 -0.00081 2.13070 R22 2.30666 -0.00077 0.00000 -0.00006 -0.00006 2.30661 R23 2.67772 -0.00252 0.00000 -0.01982 -0.01958 2.65814 R24 2.30603 -0.00034 0.00000 -0.00055 -0.00055 2.30548 R25 2.66966 -0.00619 0.00000 0.00486 0.00516 2.67482 A1 2.05396 0.00144 0.00000 -0.01324 -0.01550 2.03846 A2 2.12028 -0.00114 0.00000 0.00298 0.00406 2.12434 A3 2.10095 -0.00032 0.00000 0.00847 0.00949 2.11044 A4 1.73713 -0.00245 0.00000 -0.08056 -0.08022 1.65691 A5 2.11293 0.00007 0.00000 -0.00149 -0.00419 2.10873 A6 2.05042 -0.00126 0.00000 -0.02883 -0.02681 2.02361 A7 1.68948 -0.00102 0.00000 -0.03562 -0.03695 1.65253 A8 1.63903 0.00514 0.00000 0.15296 0.15111 1.79014 A9 2.04764 0.00061 0.00000 0.01855 0.01893 2.06657 A10 1.71095 -0.00277 0.00000 -0.08275 -0.08319 1.62776 A11 2.09980 -0.00070 0.00000 -0.03354 -0.03398 2.06582 A12 2.10616 -0.00034 0.00000 0.01546 0.01711 2.12327 A13 1.75100 -0.00153 0.00000 0.01596 0.01430 1.76530 A14 1.58397 0.00504 0.00000 0.08445 0.08279 1.66676 A15 2.01270 0.00088 0.00000 0.01480 0.01375 2.02644 A16 2.07051 0.00134 0.00000 -0.00257 -0.00459 2.06592 A17 2.09487 -0.00036 0.00000 0.00716 0.00775 2.10263 A18 2.10252 -0.00080 0.00000 0.00217 0.00280 2.10532 A19 1.55571 0.00085 0.00000 -0.01461 -0.01340 1.54231 A20 1.92571 -0.00305 0.00000 0.00594 0.00342 1.92913 A21 1.64684 0.00258 0.00000 0.02908 0.02994 1.67677 A22 2.19436 0.00081 0.00000 -0.01059 -0.01075 2.18360 A23 2.13133 -0.00016 0.00000 -0.01435 -0.01434 2.11699 A24 1.86438 -0.00080 0.00000 0.01650 0.01644 1.88082 A25 1.82680 -0.00032 0.00000 -0.02051 -0.02081 1.80600 A26 1.53008 -0.00004 0.00000 0.02602 0.02623 1.55631 A27 1.79739 0.00222 0.00000 0.03107 0.03193 1.82931 A28 2.20069 0.00127 0.00000 0.01154 0.01107 2.21177 A29 1.87560 -0.00239 0.00000 -0.01263 -0.01251 1.86309 A30 2.10612 0.00042 0.00000 -0.01609 -0.01666 2.08945 A31 1.90443 0.00192 0.00000 0.02498 0.02487 1.92930 A32 1.90065 0.00027 0.00000 0.01365 0.01551 1.91616 A33 1.97013 -0.00099 0.00000 -0.02063 -0.02359 1.94654 A34 1.85919 -0.00077 0.00000 -0.02083 -0.02145 1.83774 A35 1.91254 -0.00031 0.00000 -0.00569 -0.00457 1.90797 A36 1.91356 -0.00009 0.00000 0.00858 0.00958 1.92314 A37 1.97099 -0.00079 0.00000 -0.01256 -0.01811 1.95287 A38 1.93910 0.00101 0.00000 0.01143 0.01419 1.95330 A39 1.86145 -0.00007 0.00000 -0.01064 -0.01009 1.85137 A40 1.93136 -0.00026 0.00000 -0.00282 -0.00179 1.92956 A41 1.89347 0.00026 0.00000 0.00599 0.00809 1.90157 A42 1.86225 -0.00012 0.00000 0.00955 0.00874 1.87100 A43 2.35037 0.00142 0.00000 0.00427 0.00444 2.35481 A44 1.90575 -0.00091 0.00000 -0.01878 -0.01913 1.88663 A45 2.02705 -0.00051 0.00000 0.01449 0.01466 2.04171 A46 2.29353 0.01131 0.00000 0.12039 0.12005 2.41358 A47 1.90545 -0.00133 0.00000 -0.01412 -0.01442 1.89104 A48 2.08418 -0.00998 0.00000 -0.10652 -0.10655 1.97763 A49 1.87008 0.00553 0.00000 0.02985 0.03008 1.90016 D1 -1.13942 -0.00265 0.00000 -0.07220 -0.07092 -1.21033 D2 -2.95390 0.00018 0.00000 0.02479 0.02531 -2.92859 D3 0.59739 0.00161 0.00000 0.05249 0.05195 0.64934 D4 1.86706 -0.00284 0.00000 -0.08659 -0.08565 1.78141 D5 0.05258 -0.00001 0.00000 0.01040 0.01058 0.06316 D6 -2.67931 0.00142 0.00000 0.03810 0.03722 -2.64210 D7 0.10022 -0.00107 0.00000 -0.00286 -0.00295 0.09728 D8 3.05574 -0.00010 0.00000 0.03804 0.03774 3.09347 D9 -2.90782 -0.00081 0.00000 0.01178 0.01208 -2.89574 D10 0.04769 0.00016 0.00000 0.05268 0.05276 0.10046 D11 3.04965 0.00114 0.00000 0.05115 0.04875 3.09839 D12 0.81365 0.00069 0.00000 0.06790 0.06575 0.87939 D13 -1.10168 0.00112 0.00000 0.03644 0.03401 -1.06767 D14 -1.08408 0.00032 0.00000 0.01936 0.02052 -1.06356 D15 2.96311 -0.00014 0.00000 0.03611 0.03752 3.00063 D16 1.04778 0.00030 0.00000 0.00465 0.00578 1.05356 D17 0.97766 0.00168 0.00000 0.05947 0.06161 1.03927 D18 -1.25834 0.00122 0.00000 0.07622 0.07861 -1.17973 D19 3.10952 0.00166 0.00000 0.04476 0.04687 -3.12680 D20 -0.80059 -0.00004 0.00000 -0.12916 -0.12916 -0.92975 D21 -2.98259 0.00012 0.00000 -0.12476 -0.12390 -3.10650 D22 1.27762 -0.00022 0.00000 -0.13596 -0.13586 1.14175 D23 0.99469 -0.00025 0.00000 -0.14267 -0.14569 0.84900 D24 -1.18731 -0.00010 0.00000 -0.13827 -0.14044 -1.32775 D25 3.07290 -0.00044 0.00000 -0.14948 -0.15240 2.92050 D26 2.73519 0.00144 0.00000 -0.09827 -0.09802 2.63716 D27 0.55319 0.00160 0.00000 -0.09387 -0.09277 0.46042 D28 -1.46978 0.00126 0.00000 -0.10508 -0.10473 -1.57452 D29 1.08852 0.00390 0.00000 0.06613 0.06373 1.15224 D30 -1.86616 0.00288 0.00000 0.02450 0.02244 -1.84372 D31 2.95577 0.00002 0.00000 0.02026 0.02076 2.97653 D32 0.00109 -0.00101 0.00000 -0.02137 -0.02053 -0.01943 D33 -0.58159 -0.00028 0.00000 0.01386 0.01459 -0.56700 D34 2.74692 -0.00131 0.00000 -0.02777 -0.02670 2.72022 D35 -1.14245 -0.00058 0.00000 -0.03630 -0.03555 -1.17799 D36 2.92800 -0.00185 0.00000 -0.05309 -0.05156 2.87645 D37 0.81674 -0.00248 0.00000 -0.04569 -0.04508 0.77166 D38 2.99502 0.00145 0.00000 0.02007 0.02015 3.01517 D39 0.78229 0.00018 0.00000 0.00328 0.00414 0.78643 D40 -1.32898 -0.00045 0.00000 0.01068 0.01061 -1.31836 D41 0.97182 -0.00034 0.00000 -0.01434 -0.01621 0.95561 D42 -1.24092 -0.00161 0.00000 -0.03113 -0.03222 -1.27313 D43 2.93100 -0.00224 0.00000 -0.02373 -0.02574 2.90526 D44 2.46234 0.00062 0.00000 -0.08896 -0.08970 2.37264 D45 -1.79799 0.00089 0.00000 -0.09255 -0.09264 -1.89063 D46 0.33148 0.00031 0.00000 -0.08567 -0.08540 0.24609 D47 0.72046 0.00085 0.00000 -0.04509 -0.04550 0.67497 D48 2.74332 0.00113 0.00000 -0.04868 -0.04844 2.69488 D49 -1.41040 0.00054 0.00000 -0.04180 -0.04119 -1.45159 D50 -1.05631 0.00001 0.00000 -0.10555 -0.10606 -1.16237 D51 0.96655 0.00028 0.00000 -0.10915 -0.10900 0.85754 D52 3.09602 -0.00030 0.00000 -0.10226 -0.10176 2.99425 D53 0.19803 -0.00085 0.00000 -0.01504 -0.01456 0.18346 D54 1.90801 -0.00068 0.00000 0.00693 0.00714 1.91514 D55 -1.70462 -0.00227 0.00000 -0.03620 -0.03670 -1.74132 D56 -1.62210 0.00009 0.00000 0.00578 0.00667 -1.61544 D57 0.08788 0.00027 0.00000 0.02775 0.02836 0.11624 D58 2.75843 -0.00133 0.00000 -0.01538 -0.01547 2.74297 D59 1.96679 0.00055 0.00000 0.02742 0.02837 1.99516 D60 -2.60641 0.00073 0.00000 0.04939 0.05007 -2.55634 D61 0.06415 -0.00087 0.00000 0.00625 0.00624 0.07039 D62 -1.26067 -0.00162 0.00000 0.02398 0.02293 -1.23774 D63 1.88609 -0.00131 0.00000 0.02981 0.02808 1.91417 D64 0.34009 0.00100 0.00000 0.02364 0.02411 0.36420 D65 -2.79634 0.00131 0.00000 0.02947 0.02926 -2.76708 D66 3.05420 0.00088 0.00000 0.00373 0.00409 3.05830 D67 -0.08222 0.00119 0.00000 0.00956 0.00924 -0.07298 D68 1.19981 0.00076 0.00000 0.03919 0.04061 1.24042 D69 -1.94917 0.00057 0.00000 -0.00504 -0.00420 -1.95338 D70 3.12279 0.00047 0.00000 0.02494 0.02610 -3.13430 D71 -0.02619 0.00028 0.00000 -0.01929 -0.01871 -0.04490 D72 -0.45927 -0.00068 0.00000 -0.00652 -0.00519 -0.46446 D73 2.67493 -0.00087 0.00000 -0.05075 -0.05000 2.62493 D74 0.32362 -0.00045 0.00000 0.13550 0.13350 0.45712 D75 2.50982 0.00008 0.00000 0.13888 0.13717 2.64699 D76 -1.73595 -0.00006 0.00000 0.15236 0.15157 -1.58437 D77 -1.80267 -0.00201 0.00000 0.12162 0.12096 -1.68172 D78 0.38352 -0.00148 0.00000 0.12500 0.12463 0.50815 D79 2.42094 -0.00162 0.00000 0.13848 0.13903 2.55998 D80 2.44581 -0.00085 0.00000 0.14511 0.14401 2.58981 D81 -1.65118 -0.00031 0.00000 0.14849 0.14768 -1.50350 D82 0.38624 -0.00046 0.00000 0.16198 0.16208 0.54832 D83 0.06534 -0.00079 0.00000 -0.02136 -0.02109 0.04424 D84 -3.07217 -0.00055 0.00000 -0.01673 -0.01699 -3.08915 D85 -0.02540 0.00039 0.00000 0.02470 0.02451 -0.00089 D86 3.10982 0.00032 0.00000 -0.01233 -0.00694 3.10289 Item Value Threshold Converged? Maximum Force 0.011308 0.000450 NO RMS Force 0.002201 0.000300 NO Maximum Displacement 0.490886 0.001800 NO RMS Displacement 0.086324 0.001200 NO Predicted change in Energy=-3.950237D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818722 -0.655592 1.362924 2 6 0 1.230692 -1.347131 0.217273 3 6 0 1.361758 1.343497 0.151513 4 6 0 0.948876 0.734700 1.339957 5 1 0 0.286079 -1.159594 2.181907 6 1 0 0.601880 1.341950 2.189963 7 6 0 -0.354774 -0.631302 -1.008635 8 1 0 0.087863 -1.178154 -1.846323 9 6 0 -0.454463 0.771831 -0.918565 10 1 0 -0.204220 1.496336 -1.698017 11 1 0 1.313151 2.442236 0.081778 12 1 0 0.978596 -2.410111 0.078687 13 6 0 2.300381 0.667369 -0.788841 14 1 0 1.949573 0.787005 -1.850552 15 1 0 3.305061 1.169522 -0.750224 16 6 0 2.440494 -0.809337 -0.469887 17 1 0 2.688284 -1.389521 -1.394842 18 1 0 3.296594 -0.948750 0.250496 19 6 0 -1.457232 -1.217810 -0.198624 20 6 0 -1.565454 1.063575 0.032934 21 8 0 -1.870092 -2.348333 0.004693 22 8 0 -2.125673 2.037801 0.507755 23 8 0 -2.138239 -0.165326 0.439423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400165 0.000000 3 C 2.399742 2.694621 0.000000 4 C 1.396560 2.381986 1.397678 0.000000 5 H 1.099299 2.187978 3.397801 2.176357 0.000000 6 H 2.172830 3.393828 2.175476 1.100759 2.521413 7 C 2.646125 2.128137 2.862212 3.013528 3.296869 8 H 3.332641 2.364961 3.460185 3.814805 4.033146 9 C 2.977202 2.935963 2.184153 2.659260 3.727161 10 H 3.878991 3.716533 2.428252 3.337515 4.727385 11 H 3.388559 3.792685 1.102022 2.152066 4.294019 12 H 2.180175 1.101219 3.773816 3.388439 2.543011 13 C 2.928418 2.492933 1.490780 2.522474 4.027474 14 H 3.699506 3.057324 2.159507 3.344171 4.776734 15 H 3.738759 3.401852 2.149377 3.179549 4.810034 16 C 2.452138 1.491655 2.486866 2.807936 3.434559 17 H 3.411626 2.173773 3.408851 3.875174 4.314694 18 H 2.731902 2.104225 3.001297 3.087508 3.583016 19 C 2.816823 2.722982 3.824866 3.459608 2.951178 20 C 3.226252 3.696473 2.942955 2.852775 3.603989 21 O 3.455413 3.265341 4.908769 4.385727 3.286705 22 O 4.081071 4.775702 3.573673 3.441436 4.340814 23 O 3.136373 3.577109 3.822227 3.339355 3.146767 6 7 8 9 10 6 H 0.000000 7 C 3.878137 0.000000 8 H 4.786100 1.093936 0.000000 9 C 3.332243 1.409551 2.226498 0.000000 10 H 3.973667 2.241597 2.694477 1.093195 0.000000 11 H 2.482132 3.663006 4.280903 2.629715 2.522859 12 H 4.321732 2.474734 2.452914 3.629452 4.451523 13 C 3.494744 2.963901 3.069115 2.759874 2.790487 14 H 4.295347 2.833802 2.706997 2.578414 2.272717 15 H 3.997702 4.087069 4.130784 3.784245 3.649681 16 C 3.883728 2.852275 2.750541 3.328991 3.717384 17 H 4.966371 3.159787 2.647773 3.843844 4.097153 18 H 4.033649 3.875393 3.839952 4.289234 4.693703 19 C 4.061732 1.488463 2.259160 2.341481 3.344370 20 C 3.070440 2.328781 3.360121 1.491565 2.244200 21 O 4.950176 2.504239 2.937544 3.548497 4.522812 22 O 3.279265 3.543957 4.558924 2.535747 2.974995 23 O 3.583926 2.344089 3.347534 2.357434 3.327191 11 12 13 14 15 11 H 0.000000 12 H 4.863867 0.000000 13 C 2.209695 3.459856 0.000000 14 H 2.622732 3.858278 1.124549 0.000000 15 H 2.505939 4.348943 1.123846 1.787285 0.000000 16 C 3.485392 2.236193 1.517242 2.166921 2.177601 17 H 4.330560 2.477080 2.179106 2.343209 2.710100 18 H 3.932085 2.745580 2.164371 3.040019 2.342774 19 C 4.598868 2.726122 4.245223 4.284212 5.355656 20 C 3.192093 4.305900 3.972024 3.997427 4.934214 21 O 5.752262 2.850317 5.207398 5.278457 6.302967 22 O 3.488630 5.441002 4.811361 4.871728 5.641745 23 O 4.340436 3.857959 4.680103 4.781331 5.729450 16 17 18 19 20 16 C 0.000000 17 H 1.119623 0.000000 18 H 1.127517 1.808717 0.000000 19 C 3.928448 4.318070 4.782569 0.000000 20 C 4.450645 5.113757 5.266525 2.295659 0.000000 21 O 4.601617 4.863826 5.358534 1.220603 3.425597 22 O 5.469173 6.208106 6.195696 3.397762 1.220007 23 O 4.712366 5.306459 5.494257 1.406626 1.415455 21 22 23 21 O 0.000000 22 O 4.422280 0.000000 23 O 2.241966 2.204222 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728273 0.504813 1.442828 2 6 0 -1.229129 1.289183 0.396706 3 6 0 -1.395625 -1.386550 0.125197 4 6 0 -0.875557 -0.878414 1.318861 5 1 0 -0.121744 0.938113 2.250809 6 1 0 -0.463827 -1.554401 2.083839 7 6 0 0.237251 0.668942 -1.015384 8 1 0 -0.269385 1.284134 -1.764754 9 6 0 0.328495 -0.737274 -1.047994 10 1 0 0.004216 -1.394761 -1.858937 11 1 0 -1.365545 -2.476144 -0.037074 12 1 0 -0.977893 2.358842 0.323261 13 6 0 -2.403736 -0.632040 -0.672833 14 1 0 -2.146604 -0.666220 -1.767057 15 1 0 -3.406994 -1.131399 -0.588324 16 6 0 -2.499361 0.814333 -0.224633 17 1 0 -2.818986 1.469031 -1.074789 18 1 0 -3.288930 0.898193 0.575893 19 6 0 1.411621 1.182784 -0.258849 20 6 0 1.513610 -1.110323 -0.222704 21 8 0 1.853088 2.291208 -0.001214 22 8 0 2.101471 -2.122382 0.121641 23 8 0 2.132929 0.078910 0.230818 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2819432 0.8516042 0.6466955 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.0708517842 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000541 -0.008650 -0.011152 Ang= 1.62 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) = -0.455311075767E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 0.002184592 0.001226991 0.001054775 2 6 -0.003383055 -0.001523011 0.004045656 3 6 -0.002973610 0.004066749 0.004033499 4 6 0.002776241 -0.000677370 0.000870671 5 1 -0.000318845 -0.000204439 -0.000267726 6 1 -0.001506323 0.000091091 -0.001105749 7 6 0.003711586 -0.004641320 -0.006266399 8 1 -0.001760926 0.000212974 -0.001255270 9 6 0.002896618 0.005725255 0.005354528 10 1 0.001605908 -0.000544698 0.000855485 11 1 -0.001479893 0.000303617 -0.002535454 12 1 0.002730065 -0.001057547 0.001406043 13 6 -0.002638075 -0.000035069 -0.002812305 14 1 -0.001097170 0.001295186 0.000406367 15 1 -0.000019155 -0.000470507 0.003063714 16 6 0.000241084 -0.002689398 -0.002631593 17 1 -0.001749717 0.000164264 -0.000400498 18 1 0.001353320 -0.000618428 -0.001708913 19 6 0.000660604 0.007202361 0.000090136 20 6 -0.005565619 -0.008304745 -0.000893658 21 8 0.000084830 0.000161379 0.000582348 22 8 0.005675306 0.005009293 -0.002672408 23 8 -0.001427765 -0.004692628 0.000786752 ------------------------------------------------------------------- Cartesian Forces: Max 0.008304745 RMS 0.002839949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010477627 RMS 0.001707435 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 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07079 -0.00260 0.00154 0.00744 0.01124 Eigenvalues --- 0.01138 0.01360 0.01592 0.01753 0.01843 Eigenvalues --- 0.02095 0.02390 0.02572 0.02737 0.03261 Eigenvalues --- 0.03308 0.03455 0.03697 0.03812 0.03975 Eigenvalues --- 0.04113 0.04243 0.04402 0.04564 0.05102 Eigenvalues --- 0.06244 0.06630 0.06921 0.07310 0.08097 Eigenvalues --- 0.08212 0.08944 0.10009 0.10151 0.10384 Eigenvalues --- 0.11912 0.12816 0.13530 0.15611 0.25840 Eigenvalues --- 0.27891 0.29162 0.31026 0.31666 0.32251 Eigenvalues --- 0.32356 0.32697 0.32925 0.33354 0.33959 Eigenvalues --- 0.35399 0.36345 0.36465 0.38745 0.39726 Eigenvalues --- 0.41123 0.44660 0.49199 0.55639 0.66540 Eigenvalues --- 0.89046 1.13133 1.15580 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D34 1 0.56226 0.53095 -0.17146 -0.15030 0.14173 D73 D58 D6 D65 D33 1 0.14010 0.13741 -0.13585 -0.13459 0.12197 RFO step: Lambda0=1.039108115D-05 Lambda=-5.68350475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06956804 RMS(Int)= 0.00335391 Iteration 2 RMS(Cart)= 0.00425616 RMS(Int)= 0.00090278 Iteration 3 RMS(Cart)= 0.00000764 RMS(Int)= 0.00090276 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64593 0.00174 0.00000 -0.00589 -0.00612 2.63981 R2 2.63912 0.00162 0.00000 0.00284 0.00272 2.64184 R3 2.07737 0.00005 0.00000 0.00138 0.00138 2.07876 R4 4.02160 0.00192 0.00000 0.04296 0.04246 4.06406 R5 2.08100 0.00022 0.00000 0.00046 0.00046 2.08146 R6 2.81882 0.00035 0.00000 0.00023 -0.00029 2.81853 R7 2.64123 0.00011 0.00000 -0.00357 -0.00347 2.63776 R8 4.12745 -0.00461 0.00000 -0.03408 -0.03345 4.09401 R9 2.08252 0.00053 0.00000 0.00096 0.00096 2.08348 R10 2.81717 -0.00019 0.00000 0.00168 0.00203 2.81920 R11 2.08013 -0.00033 0.00000 0.00005 0.00005 2.08019 R12 2.06724 0.00014 0.00000 -0.00204 -0.00204 2.06520 R13 2.66366 0.00140 0.00000 -0.00335 -0.00375 2.65992 R14 2.81279 -0.00026 0.00000 -0.00068 -0.00084 2.81194 R15 2.06584 -0.00060 0.00000 -0.00002 -0.00002 2.06582 R16 2.81865 -0.00304 0.00000 -0.00017 -0.00034 2.81831 R17 2.12509 0.00010 0.00000 -0.00148 -0.00148 2.12361 R18 2.12376 -0.00012 0.00000 0.00120 0.00120 2.12496 R19 2.86717 0.00222 0.00000 0.00672 0.00674 2.87391 R20 2.11578 -0.00014 0.00000 0.00160 0.00160 2.11738 R21 2.13070 0.00001 0.00000 -0.00044 -0.00044 2.13026 R22 2.30661 -0.00008 0.00000 0.00012 0.00012 2.30673 R23 2.65814 -0.00186 0.00000 0.00403 0.00450 2.66264 R24 2.30548 0.00035 0.00000 0.00062 0.00062 2.30610 R25 2.67482 0.00088 0.00000 -0.00964 -0.00917 2.66565 A1 2.03846 0.00084 0.00000 0.01590 0.01440 2.05287 A2 2.12434 -0.00075 0.00000 -0.00893 -0.00821 2.11612 A3 2.11044 -0.00020 0.00000 -0.00783 -0.00706 2.10338 A4 1.65691 0.00253 0.00000 0.03237 0.03348 1.69039 A5 2.10873 0.00038 0.00000 -0.00385 -0.00454 2.10419 A6 2.02361 0.00018 0.00000 0.02844 0.02761 2.05122 A7 1.65253 0.00159 0.00000 0.03207 0.03173 1.68426 A8 1.79014 -0.00435 0.00000 -0.07908 -0.08035 1.70979 A9 2.06657 -0.00048 0.00000 -0.01912 -0.01757 2.04900 A10 1.62776 0.00345 0.00000 0.02904 0.02972 1.65748 A11 2.06582 0.00096 0.00000 0.01867 0.01889 2.08471 A12 2.12327 -0.00072 0.00000 -0.01091 -0.01167 2.11160 A13 1.76530 -0.00041 0.00000 -0.02639 -0.02630 1.73899 A14 1.66676 -0.00457 0.00000 -0.01508 -0.01644 1.65032 A15 2.02644 0.00031 0.00000 -0.00359 -0.00297 2.02347 A16 2.06592 0.00003 0.00000 0.00257 0.00137 2.06729 A17 2.10263 0.00026 0.00000 -0.00314 -0.00261 2.10001 A18 2.10532 -0.00040 0.00000 -0.00185 -0.00133 2.10399 A19 1.54231 0.00039 0.00000 0.01428 0.01483 1.55714 A20 1.92913 -0.00091 0.00000 -0.02527 -0.02624 1.90288 A21 1.67677 0.00105 0.00000 0.00696 0.00737 1.68415 A22 2.18360 0.00128 0.00000 0.01081 0.01056 2.19416 A23 2.11699 0.00080 0.00000 -0.00197 -0.00187 2.11512 A24 1.88082 -0.00225 0.00000 -0.00747 -0.00733 1.87349 A25 1.80600 0.00189 0.00000 0.03775 0.03730 1.84330 A26 1.55631 -0.00127 0.00000 -0.01498 -0.01497 1.54134 A27 1.82931 -0.00014 0.00000 -0.02277 -0.02216 1.80716 A28 2.21177 0.00019 0.00000 -0.00523 -0.00553 2.20623 A29 1.86309 -0.00037 0.00000 0.00110 0.00138 1.86447 A30 2.08945 -0.00001 0.00000 0.00373 0.00369 2.09314 A31 1.92930 -0.00216 0.00000 -0.01216 -0.01162 1.91767 A32 1.91616 -0.00087 0.00000 -0.02068 -0.01873 1.89743 A33 1.94654 0.00219 0.00000 0.02790 0.02365 1.97019 A34 1.83774 0.00130 0.00000 0.01426 0.01349 1.85123 A35 1.90797 0.00086 0.00000 0.00222 0.00362 1.91160 A36 1.92314 -0.00140 0.00000 -0.01266 -0.01126 1.91188 A37 1.95287 -0.00117 0.00000 0.02414 0.01848 1.97136 A38 1.95330 -0.00035 0.00000 -0.01608 -0.01361 1.93969 A39 1.85137 0.00126 0.00000 0.00714 0.00804 1.85940 A40 1.92956 0.00163 0.00000 -0.00512 -0.00367 1.92589 A41 1.90157 -0.00107 0.00000 -0.00559 -0.00387 1.89769 A42 1.87100 -0.00032 0.00000 -0.00509 -0.00595 1.86505 A43 2.35481 -0.00138 0.00000 -0.00119 -0.00096 2.35385 A44 1.88663 0.00357 0.00000 0.01124 0.01078 1.89741 A45 2.04171 -0.00219 0.00000 -0.01006 -0.00983 2.03188 A46 2.41358 -0.01048 0.00000 -0.05052 -0.05039 2.36319 A47 1.89104 0.00290 0.00000 0.00917 0.00866 1.89970 A48 1.97763 0.00759 0.00000 0.04226 0.04243 2.02006 A49 1.90016 -0.00380 0.00000 -0.01217 -0.01193 1.88823 D1 -1.21033 0.00307 0.00000 0.04336 0.04361 -1.16672 D2 -2.92859 -0.00042 0.00000 -0.01366 -0.01374 -2.94233 D3 0.64934 -0.00048 0.00000 -0.02258 -0.02347 0.62587 D4 1.78141 0.00227 0.00000 0.03631 0.03668 1.81809 D5 0.06316 -0.00123 0.00000 -0.02072 -0.02068 0.04248 D6 -2.64210 -0.00129 0.00000 -0.02964 -0.03041 -2.67250 D7 0.09728 -0.00026 0.00000 -0.03710 -0.03716 0.06012 D8 3.09347 -0.00109 0.00000 -0.05597 -0.05593 3.03754 D9 -2.89574 0.00059 0.00000 -0.02998 -0.03016 -2.92590 D10 0.10046 -0.00024 0.00000 -0.04885 -0.04893 0.05153 D11 3.09839 -0.00052 0.00000 0.01152 0.01063 3.10902 D12 0.87939 -0.00188 0.00000 -0.00046 -0.00085 0.87855 D13 -1.06767 0.00037 0.00000 0.01129 0.01078 -1.05689 D14 -1.06356 0.00048 0.00000 0.01730 0.01775 -1.04580 D15 3.00063 -0.00088 0.00000 0.00531 0.00628 3.00691 D16 1.05356 0.00137 0.00000 0.01706 0.01791 1.07147 D17 1.03927 -0.00052 0.00000 -0.01082 -0.00950 1.02977 D18 -1.17973 -0.00188 0.00000 -0.02280 -0.02097 -1.20070 D19 -3.12680 0.00036 0.00000 -0.01105 -0.00934 -3.13614 D20 -0.92975 0.00193 0.00000 0.13981 0.13982 -0.78993 D21 -3.10650 0.00095 0.00000 0.14040 0.14109 -2.96541 D22 1.14175 0.00077 0.00000 0.15068 0.15059 1.29235 D23 0.84900 0.00256 0.00000 0.14372 0.14216 0.99116 D24 -1.32775 0.00157 0.00000 0.14431 0.14343 -1.18431 D25 2.92050 0.00139 0.00000 0.15459 0.15294 3.07345 D26 2.63716 0.00166 0.00000 0.12750 0.12745 2.76462 D27 0.46042 0.00067 0.00000 0.12809 0.12872 0.58914 D28 -1.57452 0.00049 0.00000 0.13837 0.13823 -1.43628 D29 1.15224 -0.00181 0.00000 -0.00475 -0.00553 1.14671 D30 -1.84372 -0.00104 0.00000 0.01426 0.01339 -1.83033 D31 2.97653 -0.00011 0.00000 -0.01486 -0.01458 2.96195 D32 -0.01943 0.00066 0.00000 0.00415 0.00434 -0.01509 D33 -0.56700 0.00153 0.00000 -0.00362 -0.00280 -0.56980 D34 2.72022 0.00230 0.00000 0.01540 0.01613 2.73635 D35 -1.17799 0.00144 0.00000 0.03647 0.03623 -1.14176 D36 2.87645 0.00129 0.00000 0.03999 0.04026 2.91671 D37 0.77166 0.00170 0.00000 0.04375 0.04335 0.81501 D38 3.01517 -0.00038 0.00000 0.01432 0.01414 3.02931 D39 0.78643 -0.00053 0.00000 0.01784 0.01817 0.80460 D40 -1.31836 -0.00012 0.00000 0.02160 0.02126 -1.29710 D41 0.95561 0.00063 0.00000 0.02784 0.02652 0.98213 D42 -1.27313 0.00049 0.00000 0.03136 0.03055 -1.24258 D43 2.90526 0.00090 0.00000 0.03512 0.03364 2.93891 D44 2.37264 0.00029 0.00000 0.12552 0.12478 2.49742 D45 -1.89063 0.00010 0.00000 0.12361 0.12369 -1.76693 D46 0.24609 -0.00080 0.00000 0.11202 0.11206 0.35815 D47 0.67497 -0.00079 0.00000 0.10249 0.10194 0.77690 D48 2.69488 -0.00098 0.00000 0.10058 0.10085 2.79573 D49 -1.45159 -0.00188 0.00000 0.08899 0.08922 -1.36237 D50 -1.16237 0.00204 0.00000 0.14141 0.14103 -1.02135 D51 0.85754 0.00185 0.00000 0.13951 0.13994 0.99748 D52 2.99425 0.00095 0.00000 0.12792 0.12831 3.12256 D53 0.18346 -0.00023 0.00000 -0.02704 -0.02671 0.15675 D54 1.91514 -0.00031 0.00000 -0.01840 -0.01870 1.89644 D55 -1.74132 -0.00071 0.00000 -0.01769 -0.01807 -1.75939 D56 -1.61544 -0.00072 0.00000 -0.03164 -0.03086 -1.64630 D57 0.11624 -0.00081 0.00000 -0.02301 -0.02285 0.09340 D58 2.74297 -0.00121 0.00000 -0.02229 -0.02222 2.72075 D59 1.99516 -0.00045 0.00000 -0.03317 -0.03241 1.96275 D60 -2.55634 -0.00054 0.00000 -0.02454 -0.02440 -2.58074 D61 0.07039 -0.00094 0.00000 -0.02382 -0.02378 0.04661 D62 -1.23774 -0.00054 0.00000 -0.00773 -0.00835 -1.24609 D63 1.91417 -0.00055 0.00000 -0.00626 -0.00701 1.90715 D64 0.36420 0.00066 0.00000 0.01308 0.01337 0.37758 D65 -2.76708 0.00065 0.00000 0.01455 0.01471 -2.75236 D66 3.05830 0.00061 0.00000 0.01875 0.01896 3.07725 D67 -0.07298 0.00059 0.00000 0.02022 0.02030 -0.05269 D68 1.24042 -0.00202 0.00000 -0.04143 -0.04085 1.19957 D69 -1.95338 -0.00119 0.00000 -0.01426 -0.01381 -1.96719 D70 -3.13430 -0.00011 0.00000 -0.00835 -0.00805 3.14084 D71 -0.04490 0.00071 0.00000 0.01881 0.01899 -0.02591 D72 -0.46446 -0.00040 0.00000 -0.01078 -0.01066 -0.47512 D73 2.62493 0.00043 0.00000 0.01638 0.01638 2.64131 D74 0.45712 -0.00047 0.00000 -0.16673 -0.16799 0.28913 D75 2.64699 -0.00057 0.00000 -0.17369 -0.17488 2.47211 D76 -1.58437 -0.00066 0.00000 -0.18624 -0.18652 -1.77089 D77 -1.68172 0.00021 0.00000 -0.17151 -0.17182 -1.85353 D78 0.50815 0.00011 0.00000 -0.17846 -0.17871 0.32944 D79 2.55998 0.00002 0.00000 -0.19101 -0.19035 2.36963 D80 2.58981 -0.00106 0.00000 -0.18284 -0.18377 2.40604 D81 -1.50350 -0.00116 0.00000 -0.18980 -0.19067 -1.69417 D82 0.54832 -0.00124 0.00000 -0.20235 -0.20230 0.34602 D83 0.04424 -0.00011 0.00000 -0.00806 -0.00810 0.03614 D84 -3.08915 -0.00012 0.00000 -0.00693 -0.00708 -3.09623 D85 -0.00089 -0.00031 0.00000 -0.00621 -0.00628 -0.00718 D86 3.10289 -0.00028 0.00000 0.01063 0.01192 3.11481 Item Value Threshold Converged? Maximum Force 0.010478 0.000450 NO RMS Force 0.001707 0.000300 NO Maximum Displacement 0.366592 0.001800 NO RMS Displacement 0.069497 0.001200 NO Predicted change in Energy=-4.577288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857837 -0.652289 1.404663 2 6 0 1.246262 -1.352351 0.259914 3 6 0 1.328503 1.356740 0.178237 4 6 0 0.938142 0.742962 1.369567 5 1 0 0.366174 -1.162476 2.246118 6 1 0 0.552582 1.343077 2.207981 7 6 0 -0.345932 -0.666613 -1.012795 8 1 0 0.088144 -1.236845 -1.837868 9 6 0 -0.423517 0.736666 -0.935074 10 1 0 -0.138618 1.446495 -1.716115 11 1 0 1.234628 2.450492 0.075946 12 1 0 1.030490 -2.427939 0.161042 13 6 0 2.295846 0.695667 -0.745267 14 1 0 2.008686 0.903142 -1.811733 15 1 0 3.309179 1.160867 -0.599668 16 6 0 2.389589 -0.806489 -0.527118 17 1 0 2.494292 -1.336879 -1.508531 18 1 0 3.322303 -1.028660 0.065720 19 6 0 -1.462156 -1.218376 -0.198059 20 6 0 -1.553039 1.056295 -0.015154 21 8 0 -1.889003 -2.338787 0.031085 22 8 0 -2.063815 2.079424 0.410912 23 8 0 -2.148719 -0.149263 0.410986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396929 0.000000 3 C 2.400385 2.711570 0.000000 4 C 1.398001 2.390942 1.395841 0.000000 5 H 1.100032 2.180737 3.398332 2.173979 0.000000 6 H 2.172553 3.397277 2.173040 1.100788 2.512768 7 C 2.700624 2.150606 2.883790 3.051457 3.372460 8 H 3.383510 2.399014 3.511389 3.863906 4.094114 9 C 3.007563 2.929189 2.166455 2.676850 3.788183 10 H 3.890640 3.695420 2.397722 3.343024 4.770832 11 H 3.396279 3.807309 1.102529 2.162641 4.303184 12 H 2.174703 1.101463 3.796433 3.394653 2.527895 13 C 2.916686 2.511254 1.491854 2.513587 4.015559 14 H 3.753535 3.155989 2.151367 3.360415 4.840535 15 H 3.648829 3.363150 2.136956 3.110361 4.707197 16 C 2.470186 1.491503 2.510576 2.846912 3.451343 17 H 3.410769 2.164536 3.385237 3.876956 4.319339 18 H 2.829844 2.110079 3.110953 3.243900 3.675696 19 C 2.876028 2.750130 3.815835 3.473575 3.052853 20 C 3.278332 3.703150 2.903609 2.867335 3.704007 21 O 3.503730 3.294739 4.902134 4.391065 3.372818 22 O 4.121389 4.770376 3.476238 3.422995 4.447779 23 O 3.206214 3.605015 3.796483 3.353155 3.273988 6 7 8 9 10 6 H 0.000000 7 C 3.901228 0.000000 8 H 4.820851 1.092855 0.000000 9 C 3.346536 1.407569 2.229704 0.000000 10 H 3.985849 2.236708 2.695656 1.093184 0.000000 11 H 2.497424 3.660583 4.309706 2.590137 2.470891 12 H 4.317282 2.524817 2.510451 3.651072 4.461141 13 C 3.489955 2.984354 3.130868 2.726288 2.726336 14 H 4.297893 2.940520 2.875537 2.590725 2.217046 15 H 3.938899 4.107334 4.202051 3.771666 3.635291 16 C 3.933954 2.781820 2.683267 3.234396 3.589079 17 H 4.976431 2.960048 2.430642 3.625196 3.836988 18 H 4.229158 3.840601 3.758560 4.260179 4.612950 19 C 4.050832 1.488016 2.256711 2.333270 3.340327 20 C 3.075421 2.328262 3.357716 1.491387 2.246355 21 O 4.925072 2.503382 2.935365 3.541118 4.521605 22 O 3.258404 3.538189 4.548140 2.511027 2.937895 23 O 3.571176 2.354749 3.353167 2.360734 3.333393 11 12 13 14 15 11 H 0.000000 12 H 4.883442 0.000000 13 C 2.209069 3.489905 0.000000 14 H 2.560623 3.993095 1.123768 0.000000 15 H 2.534433 4.318638 1.124479 1.796330 0.000000 16 C 3.507927 2.224817 1.520806 2.172133 2.172878 17 H 4.294357 2.473985 2.180183 2.312021 2.780073 18 H 4.057461 2.686908 2.164398 2.997044 2.288436 19 C 4.561613 2.793793 4.252714 4.376246 5.346748 20 C 3.118200 4.341146 3.934086 3.992122 4.898342 21 O 5.718065 2.923744 5.227198 5.394262 6.298136 22 O 3.336109 5.472977 4.717858 4.786341 5.543833 23 O 4.279954 3.919465 4.669581 4.830326 5.703201 16 17 18 19 20 16 C 0.000000 17 H 1.120468 0.000000 18 H 1.127285 1.805233 0.000000 19 C 3.887656 4.169515 4.795478 0.000000 20 C 4.390488 4.933390 5.303068 2.283821 0.000000 21 O 4.578851 4.752632 5.373578 1.220666 3.411977 22 O 5.388989 6.010967 6.228130 3.407098 1.220335 23 O 4.680622 5.162608 5.551992 1.409009 1.410602 21 22 23 21 O 0.000000 22 O 4.437951 0.000000 23 O 2.237363 2.230303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773616 0.533275 1.473896 2 6 0 -1.226914 1.316240 0.409519 3 6 0 -1.377170 -1.379148 0.154728 4 6 0 -0.888342 -0.854701 1.352382 5 1 0 -0.211252 0.976255 2.309112 6 1 0 -0.457569 -1.517154 2.118753 7 6 0 0.253687 0.689510 -1.018814 8 1 0 -0.225196 1.322132 -1.770342 9 6 0 0.304308 -0.716986 -1.040136 10 1 0 -0.052143 -1.366967 -1.843578 11 1 0 -1.316087 -2.464979 -0.026405 12 1 0 -0.994075 2.391957 0.366632 13 6 0 -2.392772 -0.639553 -0.649747 14 1 0 -2.187692 -0.779467 -1.745749 15 1 0 -3.403498 -1.095066 -0.461609 16 6 0 -2.436009 0.845823 -0.326265 17 1 0 -2.598585 1.443310 -1.260088 18 1 0 -3.318439 1.044217 0.346585 19 6 0 1.437878 1.164429 -0.253088 20 6 0 1.489235 -1.118682 -0.228456 21 8 0 1.905750 2.258798 0.017980 22 8 0 2.005554 -2.177440 0.090393 23 8 0 2.141548 0.044208 0.231948 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642603 0.8582826 0.6507591 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.8968070058 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002254 0.003127 0.008074 Ang= 1.03 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) = -0.497993206069E-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 0.001078854 0.001552173 -0.000298282 2 6 -0.000818335 0.001132047 0.001413672 3 6 -0.001051030 -0.000085745 0.001941707 4 6 0.000986054 -0.001173288 -0.000474056 5 1 -0.000172539 -0.000074052 -0.000251590 6 1 -0.000529792 -0.000035275 -0.000436721 7 6 0.001471966 -0.003495826 -0.001267160 8 1 -0.000617586 -0.000103759 -0.000436556 9 6 0.001230542 0.003453752 0.001815474 10 1 0.000599793 -0.000052882 0.000211193 11 1 -0.000696021 -0.000231087 -0.000721531 12 1 0.001075791 -0.000351537 0.000585151 13 6 -0.001925353 0.000012584 -0.001140368 14 1 0.000147039 0.000728230 0.000018879 15 1 -0.000030475 -0.000302518 0.001355599 16 6 0.000250882 -0.001050560 -0.000104099 17 1 -0.001224328 0.000309122 -0.000281235 18 1 0.000521978 -0.000658179 -0.001014716 19 6 0.000128087 0.002267848 0.000049277 20 6 -0.001283255 -0.002003525 -0.000983408 21 8 0.000233870 0.000112325 0.000379670 22 8 0.001217151 0.000421406 -0.000381061 23 8 -0.000593293 -0.000371251 0.000020159 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495826 RMS 0.001066041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001928931 RMS 0.000554040 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07109 0.00012 0.00082 0.00705 0.01118 Eigenvalues --- 0.01131 0.01346 0.01564 0.01767 0.01811 Eigenvalues --- 0.02102 0.02376 0.02519 0.02719 0.03228 Eigenvalues --- 0.03313 0.03452 0.03696 0.03801 0.04056 Eigenvalues --- 0.04124 0.04283 0.04393 0.04697 0.05135 Eigenvalues --- 0.06323 0.06653 0.06907 0.07398 0.08203 Eigenvalues --- 0.08232 0.09015 0.10052 0.10110 0.10434 Eigenvalues --- 0.12064 0.12897 0.13864 0.16041 0.25965 Eigenvalues --- 0.28028 0.29351 0.31025 0.31682 0.32254 Eigenvalues --- 0.32360 0.32707 0.32959 0.33357 0.33936 Eigenvalues --- 0.35514 0.36373 0.36500 0.38848 0.39929 Eigenvalues --- 0.41148 0.44746 0.49479 0.55680 0.66683 Eigenvalues --- 0.89083 1.13135 1.15582 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D73 1 0.56369 0.52910 -0.17080 -0.15028 0.14202 D58 D34 D6 D65 D33 1 0.13988 0.13967 -0.13690 -0.13569 0.11975 RFO step: Lambda0=4.980758503D-06 Lambda=-2.08480387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08500059 RMS(Int)= 0.00323392 Iteration 2 RMS(Cart)= 0.00451076 RMS(Int)= 0.00081022 Iteration 3 RMS(Cart)= 0.00001051 RMS(Int)= 0.00081018 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00081018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63981 -0.00025 0.00000 -0.00307 -0.00276 2.63706 R2 2.64184 -0.00096 0.00000 -0.00402 -0.00384 2.63800 R3 2.07876 -0.00008 0.00000 -0.00005 -0.00005 2.07871 R4 4.06406 -0.00002 0.00000 -0.06179 -0.06182 4.00224 R5 2.08146 0.00008 0.00000 0.00257 0.00257 2.08403 R6 2.81853 -0.00058 0.00000 -0.00203 -0.00212 2.81642 R7 2.63776 -0.00097 0.00000 -0.01000 -0.01014 2.62762 R8 4.09401 -0.00192 0.00000 0.02724 0.02700 4.12101 R9 2.08348 -0.00010 0.00000 -0.00073 -0.00073 2.08275 R10 2.81920 -0.00055 0.00000 -0.00965 -0.00931 2.80988 R11 2.08019 -0.00017 0.00000 -0.00019 -0.00019 2.08000 R12 2.06520 0.00014 0.00000 0.00118 0.00118 2.06637 R13 2.65992 0.00170 0.00000 0.00458 0.00372 2.66364 R14 2.81194 -0.00015 0.00000 0.00653 0.00638 2.81832 R15 2.06582 -0.00003 0.00000 -0.00026 -0.00026 2.06556 R16 2.81831 -0.00095 0.00000 -0.01219 -0.01226 2.80605 R17 2.12361 0.00008 0.00000 -0.00095 -0.00095 2.12266 R18 2.12496 0.00002 0.00000 0.00228 0.00228 2.12724 R19 2.87391 0.00055 0.00000 0.00434 0.00460 2.87851 R20 2.11738 -0.00001 0.00000 0.00307 0.00307 2.12044 R21 2.13026 0.00003 0.00000 -0.00261 -0.00261 2.12765 R22 2.30673 -0.00011 0.00000 0.00009 0.00009 2.30682 R23 2.66264 -0.00048 0.00000 -0.00482 -0.00454 2.65810 R24 2.30610 -0.00029 0.00000 0.00013 0.00013 2.30623 R25 2.66565 -0.00049 0.00000 0.00283 0.00317 2.66882 A1 2.05287 0.00042 0.00000 -0.00005 -0.00078 2.05208 A2 2.11612 -0.00040 0.00000 -0.00667 -0.00641 2.10971 A3 2.10338 -0.00006 0.00000 0.00330 0.00343 2.10681 A4 1.69039 0.00089 0.00000 0.03668 0.03674 1.72713 A5 2.10419 0.00002 0.00000 -0.00941 -0.00979 2.09440 A6 2.05122 0.00026 0.00000 0.02069 0.02075 2.07197 A7 1.68426 0.00031 0.00000 0.00469 0.00552 1.68978 A8 1.70979 -0.00132 0.00000 -0.03194 -0.03369 1.67610 A9 2.04900 -0.00025 0.00000 -0.01573 -0.01523 2.03377 A10 1.65748 0.00132 0.00000 0.04490 0.04444 1.70192 A11 2.08471 0.00026 0.00000 0.01001 0.01056 2.09527 A12 2.11160 -0.00010 0.00000 0.00716 0.00712 2.11871 A13 1.73899 -0.00041 0.00000 -0.03614 -0.03549 1.70350 A14 1.65032 -0.00147 0.00000 -0.04779 -0.04880 1.60152 A15 2.02347 0.00003 0.00000 -0.00329 -0.00449 2.01898 A16 2.06729 0.00010 0.00000 -0.00230 -0.00345 2.06384 A17 2.10001 0.00006 0.00000 0.00272 0.00318 2.10319 A18 2.10399 -0.00018 0.00000 -0.00265 -0.00214 2.10185 A19 1.55714 -0.00003 0.00000 -0.02131 -0.01990 1.53724 A20 1.90288 -0.00048 0.00000 -0.00307 -0.00587 1.89701 A21 1.68415 0.00069 0.00000 0.03817 0.03938 1.72352 A22 2.19416 0.00067 0.00000 0.00940 0.00912 2.20328 A23 2.11512 0.00029 0.00000 -0.00397 -0.00392 2.11120 A24 1.87349 -0.00099 0.00000 -0.00985 -0.00951 1.86398 A25 1.84330 0.00014 0.00000 0.01382 0.01062 1.85392 A26 1.54134 -0.00021 0.00000 0.00353 0.00457 1.54590 A27 1.80716 0.00028 0.00000 -0.06010 -0.05816 1.74900 A28 2.20623 0.00031 0.00000 0.00081 0.00077 2.20701 A29 1.86447 -0.00029 0.00000 0.01048 0.01059 1.87505 A30 2.09314 -0.00009 0.00000 0.00807 0.00739 2.10053 A31 1.91767 -0.00072 0.00000 -0.00508 -0.00439 1.91328 A32 1.89743 -0.00021 0.00000 -0.00696 -0.00661 1.89081 A33 1.97019 0.00061 0.00000 0.00379 0.00196 1.97215 A34 1.85123 0.00034 0.00000 0.00455 0.00427 1.85550 A35 1.91160 0.00060 0.00000 0.01174 0.01174 1.92333 A36 1.91188 -0.00065 0.00000 -0.00818 -0.00709 1.90479 A37 1.97136 -0.00074 0.00000 0.00597 0.00315 1.97450 A38 1.93969 -0.00003 0.00000 -0.01486 -0.01418 1.92551 A39 1.85940 0.00044 0.00000 0.01372 0.01451 1.87392 A40 1.92589 0.00061 0.00000 -0.01115 -0.01060 1.91529 A41 1.89769 -0.00013 0.00000 0.01016 0.01101 1.90870 A42 1.86505 -0.00014 0.00000 -0.00269 -0.00298 1.86206 A43 2.35385 -0.00044 0.00000 -0.00598 -0.00577 2.34808 A44 1.89741 0.00110 0.00000 0.00222 0.00174 1.89915 A45 2.03188 -0.00066 0.00000 0.00385 0.00407 2.03595 A46 2.36319 -0.00193 0.00000 0.02965 0.02979 2.39299 A47 1.89970 0.00103 0.00000 -0.00443 -0.00475 1.89495 A48 2.02006 0.00091 0.00000 -0.02518 -0.02500 1.99506 A49 1.88823 -0.00083 0.00000 0.00297 0.00300 1.89123 D1 -1.16672 0.00081 0.00000 0.01687 0.01809 -1.14863 D2 -2.94233 -0.00012 0.00000 -0.00943 -0.00892 -2.95125 D3 0.62587 -0.00014 0.00000 0.00561 0.00549 0.63136 D4 1.81809 0.00055 0.00000 -0.00742 -0.00654 1.81155 D5 0.04248 -0.00039 0.00000 -0.03372 -0.03356 0.00892 D6 -2.67250 -0.00041 0.00000 -0.01868 -0.01914 -2.69165 D7 0.06012 -0.00012 0.00000 -0.04851 -0.04849 0.01163 D8 3.03754 -0.00029 0.00000 -0.06409 -0.06446 2.97308 D9 -2.92590 0.00018 0.00000 -0.02347 -0.02297 -2.94886 D10 0.05153 0.00000 0.00000 -0.03905 -0.03894 0.01259 D11 3.10902 -0.00005 0.00000 0.08732 0.08722 -3.08695 D12 0.87855 -0.00063 0.00000 0.08694 0.08697 0.96552 D13 -1.05689 0.00027 0.00000 0.08269 0.08253 -0.97436 D14 -1.04580 0.00023 0.00000 0.08631 0.08663 -0.95917 D15 3.00691 -0.00036 0.00000 0.08594 0.08639 3.09330 D16 1.07147 0.00055 0.00000 0.08168 0.08194 1.15342 D17 1.02977 -0.00023 0.00000 0.06451 0.06541 1.09518 D18 -1.20070 -0.00082 0.00000 0.06414 0.06516 -1.13554 D19 -3.13614 0.00009 0.00000 0.05988 0.06072 -3.07542 D20 -0.78993 0.00076 0.00000 0.08264 0.08268 -0.70726 D21 -2.96541 0.00054 0.00000 0.10452 0.10519 -2.86022 D22 1.29235 0.00047 0.00000 0.10754 0.10790 1.40025 D23 0.99116 0.00112 0.00000 0.11233 0.11105 1.10222 D24 -1.18431 0.00090 0.00000 0.13420 0.13357 -1.05074 D25 3.07345 0.00082 0.00000 0.13723 0.13628 -3.07346 D26 2.76462 0.00068 0.00000 0.09600 0.09565 2.86027 D27 0.58914 0.00046 0.00000 0.11787 0.11816 0.70731 D28 -1.43628 0.00038 0.00000 0.12090 0.12087 -1.31541 D29 1.14671 -0.00029 0.00000 -0.01991 -0.02113 1.12558 D30 -1.83033 -0.00014 0.00000 -0.00481 -0.00569 -1.83602 D31 2.96195 0.00009 0.00000 -0.03284 -0.03300 2.92895 D32 -0.01509 0.00024 0.00000 -0.01774 -0.01756 -0.03265 D33 -0.56980 0.00064 0.00000 0.00738 0.00753 -0.56227 D34 2.73635 0.00079 0.00000 0.02247 0.02298 2.75932 D35 -1.14176 0.00071 0.00000 0.11080 0.11117 -1.03059 D36 2.91671 0.00043 0.00000 0.10633 0.10684 3.02355 D37 0.81501 0.00055 0.00000 0.10351 0.10359 0.91860 D38 3.02931 0.00020 0.00000 0.09656 0.09721 3.12652 D39 0.80460 -0.00008 0.00000 0.09209 0.09288 0.89747 D40 -1.29710 0.00004 0.00000 0.08927 0.08963 -1.20747 D41 0.98213 0.00058 0.00000 0.11745 0.11635 1.09848 D42 -1.24258 0.00030 0.00000 0.11298 0.11201 -1.13057 D43 2.93891 0.00042 0.00000 0.11016 0.10876 3.04767 D44 2.49742 0.00028 0.00000 0.09206 0.09157 2.58899 D45 -1.76693 0.00017 0.00000 0.09078 0.09058 -1.67635 D46 0.35815 -0.00040 0.00000 0.07798 0.07826 0.43641 D47 0.77690 -0.00035 0.00000 0.06749 0.06844 0.84534 D48 2.79573 -0.00045 0.00000 0.06621 0.06745 2.86318 D49 -1.36237 -0.00103 0.00000 0.05341 0.05512 -1.30725 D50 -1.02135 0.00086 0.00000 0.13367 0.13351 -0.88783 D51 0.99748 0.00076 0.00000 0.13239 0.13253 1.13001 D52 3.12256 0.00019 0.00000 0.11959 0.12020 -3.04042 D53 0.15675 -0.00030 0.00000 -0.11668 -0.11616 0.04059 D54 1.89644 -0.00034 0.00000 -0.10073 -0.10134 1.79510 D55 -1.75939 -0.00055 0.00000 -0.05940 -0.05967 -1.81906 D56 -1.64630 -0.00021 0.00000 -0.09057 -0.08939 -1.73568 D57 0.09340 -0.00025 0.00000 -0.07462 -0.07457 0.01883 D58 2.72075 -0.00046 0.00000 -0.03329 -0.03290 2.68785 D59 1.96275 -0.00014 0.00000 -0.07893 -0.07808 1.88467 D60 -2.58074 -0.00017 0.00000 -0.06298 -0.06326 -2.64401 D61 0.04661 -0.00039 0.00000 -0.02165 -0.02159 0.02502 D62 -1.24609 -0.00013 0.00000 0.04471 0.04282 -1.20328 D63 1.90715 -0.00013 0.00000 0.03371 0.03144 1.93860 D64 0.37758 0.00030 0.00000 0.04240 0.04274 0.42031 D65 -2.75236 0.00030 0.00000 0.03140 0.03136 -2.72100 D66 3.07725 0.00038 0.00000 0.03582 0.03648 3.11374 D67 -0.05269 0.00037 0.00000 0.02482 0.02511 -0.02758 D68 1.19957 -0.00028 0.00000 0.01609 0.01792 1.21748 D69 -1.96719 0.00006 0.00000 0.01758 0.01990 -1.94729 D70 3.14084 -0.00011 0.00000 0.01025 0.00936 -3.13298 D71 -0.02591 0.00023 0.00000 0.01174 0.01135 -0.01456 D72 -0.47512 -0.00016 0.00000 0.04574 0.04557 -0.42955 D73 2.64131 0.00018 0.00000 0.04723 0.04756 2.68887 D74 0.28913 -0.00025 0.00000 -0.11505 -0.11478 0.17435 D75 2.47211 -0.00037 0.00000 -0.13886 -0.13917 2.33294 D76 -1.77089 -0.00027 0.00000 -0.14247 -0.14241 -1.91330 D77 -1.85353 -0.00019 0.00000 -0.11970 -0.11913 -1.97267 D78 0.32944 -0.00031 0.00000 -0.14352 -0.14352 0.18592 D79 2.36963 -0.00020 0.00000 -0.14713 -0.14676 2.22287 D80 2.40604 -0.00057 0.00000 -0.12719 -0.12689 2.27916 D81 -1.69417 -0.00069 0.00000 -0.15101 -0.15127 -1.84544 D82 0.34602 -0.00059 0.00000 -0.15462 -0.15451 0.19151 D83 0.03614 -0.00021 0.00000 -0.01688 -0.01763 0.01851 D84 -3.09623 -0.00021 0.00000 -0.02551 -0.02663 -3.12286 D85 -0.00718 0.00002 0.00000 0.00352 0.00425 -0.00293 D86 3.11481 0.00024 0.00000 0.00551 0.00655 3.12136 Item Value Threshold Converged? Maximum Force 0.001929 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.344666 0.001800 NO RMS Displacement 0.085204 0.001200 NO Predicted change in Energy=-1.696939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.900639 -0.685309 1.429825 2 6 0 1.262486 -1.350418 0.257632 3 6 0 1.297727 1.349426 0.237447 4 6 0 0.927778 0.710323 1.415627 5 1 0 0.445825 -1.229831 2.270448 6 1 0 0.504094 1.285917 2.252701 7 6 0 -0.335617 -0.724644 -0.983312 8 1 0 0.076426 -1.360308 -1.771885 9 6 0 -0.379938 0.684191 -0.986702 10 1 0 -0.024757 1.343207 -1.783130 11 1 0 1.139291 2.434293 0.124827 12 1 0 1.085724 -2.434763 0.161876 13 6 0 2.280728 0.741302 -0.697885 14 1 0 2.033929 1.041134 -1.751884 15 1 0 3.295786 1.174149 -0.475476 16 6 0 2.349352 -0.776210 -0.585133 17 1 0 2.330980 -1.233541 -1.609632 18 1 0 3.329590 -1.071736 -0.116669 19 6 0 -1.473832 -1.189654 -0.139228 20 6 0 -1.515508 1.095620 -0.122913 21 8 0 -1.912564 -2.283354 0.179336 22 8 0 -2.031561 2.141095 0.237728 23 8 0 -2.148724 -0.066028 0.371193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395471 0.000000 3 C 2.391566 2.700149 0.000000 4 C 1.395968 2.387390 1.390475 0.000000 5 H 1.100004 2.175524 3.392844 2.174211 0.000000 6 H 2.172580 3.392008 2.166826 1.100686 2.516485 7 C 2.711661 2.117893 2.908578 3.067605 3.384202 8 H 3.374299 2.350697 3.587707 3.895195 4.061273 9 C 3.058595 2.895783 2.180742 2.735322 3.867091 10 H 3.910794 3.616258 2.414898 3.397044 4.824258 11 H 3.389968 3.789043 1.102144 2.164018 4.302370 12 H 2.168535 1.102824 3.790876 3.389455 2.511456 13 C 2.909814 2.514980 1.486927 2.509655 4.007897 14 H 3.793181 3.217577 2.143473 3.371370 4.884518 15 H 3.581129 3.323431 2.128667 3.065757 4.630497 16 C 2.483362 1.490384 2.510155 2.869441 3.461723 17 H 3.403635 2.154533 3.339316 3.860022 4.313797 18 H 2.905301 2.119123 3.180548 3.360412 3.746922 19 C 2.890398 2.769618 3.777612 3.434417 3.081110 20 C 3.379418 3.720910 2.847555 2.912938 3.870753 21 O 3.468657 3.310203 4.848344 4.307907 3.323351 22 O 4.243518 4.800188 3.422119 3.491739 4.651079 23 O 3.286764 3.646767 3.728192 3.340423 3.419545 6 7 8 9 10 6 H 0.000000 7 C 3.901185 0.000000 8 H 4.835566 1.093478 0.000000 9 C 3.411351 1.409536 2.237131 0.000000 10 H 4.070736 2.238828 2.705431 1.093048 0.000000 11 H 2.500017 3.658169 4.373350 2.570293 2.487122 12 H 4.307355 2.501234 2.431577 3.632530 4.391956 13 C 3.486975 3.012594 3.229425 2.676904 2.618264 14 H 4.293835 3.053428 3.098248 2.557277 2.080964 15 H 3.904996 4.129213 4.297490 3.743308 3.572751 16 C 3.963666 2.714822 2.629779 3.121386 3.400518 17 H 4.960121 2.786035 2.263936 3.378581 3.495601 18 H 4.376742 3.782233 3.661432 4.195335 4.456533 19 C 3.970135 1.491391 2.257873 2.329402 3.349272 20 C 3.123867 2.333622 3.359307 1.484899 2.244985 21 O 4.783176 2.503616 2.935193 3.537643 4.535090 22 O 3.349774 3.546776 4.554335 2.519852 2.957660 23 O 3.522111 2.357078 3.349513 2.352724 3.337407 11 12 13 14 15 11 H 0.000000 12 H 4.869492 0.000000 13 C 2.201352 3.500660 0.000000 14 H 2.502661 4.079637 1.123264 0.000000 15 H 2.568813 4.279584 1.125684 1.799776 0.000000 16 C 3.503658 2.214854 1.523242 2.182554 2.170636 17 H 4.228649 2.476255 2.175733 2.298396 2.830924 18 H 4.141010 2.640146 2.173714 2.969324 2.274616 19 C 4.475615 2.862217 4.258804 4.458864 5.333844 20 C 2.983518 4.394442 3.855845 3.905767 4.824834 21 O 5.618984 3.002159 5.244212 5.509686 6.285700 22 O 3.186379 5.537300 4.629322 4.657969 5.461160 23 O 4.138036 4.014520 4.627608 4.819528 5.647794 16 17 18 19 20 16 C 0.000000 17 H 1.122091 0.000000 18 H 1.125904 1.803425 0.000000 19 C 3.871240 4.079290 4.804922 0.000000 20 C 4.319090 4.736116 5.307772 2.285713 0.000000 21 O 4.584738 4.723365 5.388490 1.220716 3.415622 22 O 5.327303 5.816585 6.260177 3.398094 1.220405 23 O 4.653128 5.035325 5.591188 1.406608 1.412278 21 22 23 21 O 0.000000 22 O 4.426434 0.000000 23 O 2.238106 2.214256 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834974 0.658249 1.460149 2 6 0 -1.260719 1.333997 0.315839 3 6 0 -1.324482 -1.365200 0.283023 4 6 0 -0.877070 -0.736938 1.439972 5 1 0 -0.324357 1.193163 2.274486 6 1 0 -0.409090 -1.321740 2.246516 7 6 0 0.252488 0.700195 -1.023552 8 1 0 -0.200312 1.344653 -1.782064 9 6 0 0.282241 -0.708960 -1.037365 10 1 0 -0.127404 -1.359604 -1.814286 11 1 0 -1.184196 -2.450858 0.155011 12 1 0 -1.079130 2.417125 0.215446 13 6 0 -2.356362 -0.741801 -0.587350 14 1 0 -2.177207 -1.037604 -1.656054 15 1 0 -3.360341 -1.166045 -0.305908 16 6 0 -2.402615 0.775595 -0.462302 17 1 0 -2.441983 1.238959 -1.483493 18 1 0 -3.349486 1.077834 0.066610 19 6 0 1.444610 1.148897 -0.247821 20 6 0 1.464039 -1.136733 -0.246615 21 8 0 1.912975 2.236291 0.049427 22 8 0 1.990459 -2.189384 0.076182 23 8 0 2.137888 0.015633 0.214373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566870 0.8632757 0.6566553 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.2722191597 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.018818 0.002605 -0.001754 Ang= 2.19 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) = -0.503582099972E-01 A.U. after 15 cycles NFock= 14 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 -0.001895861 0.001497559 0.000409293 2 6 0.001062672 -0.003037508 -0.000218316 3 6 -0.003114962 0.003996528 -0.004273943 4 6 -0.001094070 -0.000973934 0.002062982 5 1 0.000211607 0.000058047 0.000400478 6 1 0.000419099 -0.000189596 0.000520210 7 6 -0.000062730 -0.000972877 0.001595554 8 1 -0.002104354 0.000647565 -0.001853287 9 6 0.002164140 0.004184317 0.001983270 10 1 -0.000949007 -0.000260446 -0.000210903 11 1 0.000152952 0.000732318 0.000934350 12 1 0.000892767 -0.000394066 0.000789646 13 6 0.003924904 -0.001820853 0.000778731 14 1 0.001876051 -0.000333535 -0.000389065 15 1 -0.000123041 -0.000154696 0.000459308 16 6 0.000882827 0.000240457 -0.002430194 17 1 0.000054344 -0.000118705 0.000060535 18 1 0.000112660 0.000217018 -0.000216822 19 6 0.000282082 0.001499389 -0.000146805 20 6 -0.005369714 -0.004227318 0.001085785 21 8 -0.000258145 0.000288330 -0.000035387 22 8 0.003626049 0.003179594 -0.002081339 23 8 -0.000690271 -0.004057589 0.000775921 ------------------------------------------------------------------- Cartesian Forces: Max 0.005369714 RMS 0.001845923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006382781 RMS 0.001082775 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07120 -0.00087 0.00124 0.00711 0.01116 Eigenvalues --- 0.01132 0.01344 0.01562 0.01760 0.01844 Eigenvalues --- 0.02123 0.02402 0.02621 0.02717 0.03275 Eigenvalues --- 0.03313 0.03450 0.03696 0.03806 0.04058 Eigenvalues --- 0.04163 0.04313 0.04395 0.04708 0.05145 Eigenvalues --- 0.06312 0.06720 0.06917 0.07463 0.08213 Eigenvalues --- 0.08301 0.09009 0.10004 0.10040 0.10398 Eigenvalues --- 0.12096 0.12922 0.13842 0.16192 0.25997 Eigenvalues --- 0.28083 0.29459 0.31041 0.31699 0.32255 Eigenvalues --- 0.32362 0.32710 0.32978 0.33361 0.33930 Eigenvalues --- 0.35565 0.36385 0.36524 0.38889 0.40064 Eigenvalues --- 0.41181 0.44773 0.49652 0.55709 0.66719 Eigenvalues --- 0.89162 1.13138 1.15583 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D60 D58 1 0.56375 0.53090 -0.17313 -0.14867 0.14210 D73 D34 D6 D65 D33 1 0.14172 0.13926 -0.13753 -0.13506 0.11927 RFO step: Lambda0=1.886600923D-05 Lambda=-4.20467219D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.963 Iteration 1 RMS(Cart)= 0.07943573 RMS(Int)= 0.00773220 Iteration 2 RMS(Cart)= 0.00749600 RMS(Int)= 0.00136932 Iteration 3 RMS(Cart)= 0.00007471 RMS(Int)= 0.00136740 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63706 0.00184 0.00000 -0.00962 -0.00911 2.62795 R2 2.63800 -0.00030 0.00000 0.00745 0.00841 2.64640 R3 2.07871 0.00019 0.00000 0.00236 0.00236 2.08106 R4 4.00224 0.00225 0.00000 0.12529 0.12568 4.12792 R5 2.08403 0.00018 0.00000 0.00030 0.00030 2.08433 R6 2.81642 0.00259 0.00000 -0.00282 -0.00328 2.81314 R7 2.62762 0.00264 0.00000 -0.00622 -0.00582 2.62180 R8 4.12101 0.00031 0.00000 -0.01669 -0.01734 4.10366 R9 2.08275 0.00060 0.00000 0.00345 0.00345 2.08620 R10 2.80988 0.00458 0.00000 0.01643 0.01648 2.82636 R11 2.08000 0.00014 0.00000 0.00129 0.00129 2.08129 R12 2.06637 0.00017 0.00000 0.00014 0.00014 2.06651 R13 2.66364 0.00092 0.00000 -0.01326 -0.01404 2.64960 R14 2.81832 0.00027 0.00000 -0.00983 -0.01009 2.80823 R15 2.06556 -0.00031 0.00000 -0.00106 -0.00106 2.06450 R16 2.80605 0.00008 0.00000 0.01019 0.01024 2.81630 R17 2.12266 -0.00014 0.00000 -0.00166 -0.00166 2.12100 R18 2.12724 -0.00008 0.00000 0.00214 0.00214 2.12937 R19 2.87851 0.00052 0.00000 -0.00141 -0.00193 2.87658 R20 2.12044 -0.00001 0.00000 0.00143 0.00143 2.12187 R21 2.12765 -0.00005 0.00000 0.00245 0.00245 2.13010 R22 2.30682 -0.00017 0.00000 -0.00043 -0.00043 2.30639 R23 2.65810 -0.00061 0.00000 0.01542 0.01559 2.67369 R24 2.30623 0.00058 0.00000 0.00054 0.00054 2.30678 R25 2.66882 0.00259 0.00000 -0.01967 -0.01929 2.64953 A1 2.05208 0.00059 0.00000 0.01488 0.01303 2.06511 A2 2.10971 -0.00002 0.00000 0.00146 0.00222 2.11193 A3 2.10681 -0.00049 0.00000 -0.01292 -0.01197 2.09484 A4 1.72713 -0.00199 0.00000 -0.07908 -0.07753 1.64960 A5 2.09440 0.00013 0.00000 -0.01322 -0.01203 2.08238 A6 2.07197 -0.00025 0.00000 0.03767 0.03420 2.10617 A7 1.68978 0.00064 0.00000 0.04731 0.04679 1.73656 A8 1.67610 0.00191 0.00000 -0.00570 -0.00554 1.67056 A9 2.03377 -0.00008 0.00000 -0.00760 -0.00627 2.02749 A10 1.70192 -0.00180 0.00000 -0.06055 -0.05946 1.64246 A11 2.09527 -0.00014 0.00000 -0.01481 -0.01433 2.08094 A12 2.11871 -0.00115 0.00000 -0.02708 -0.02753 2.09118 A13 1.70350 0.00043 0.00000 0.01597 0.01423 1.71774 A14 1.60152 0.00228 0.00000 0.09307 0.09124 1.69276 A15 2.01898 0.00102 0.00000 0.02722 0.02615 2.04513 A16 2.06384 0.00024 0.00000 0.00418 0.00221 2.06605 A17 2.10319 -0.00046 0.00000 -0.01307 -0.01215 2.09104 A18 2.10185 0.00027 0.00000 0.01172 0.01267 2.11452 A19 1.53724 0.00088 0.00000 0.02499 0.02549 1.56273 A20 1.89701 -0.00015 0.00000 -0.02866 -0.02962 1.86739 A21 1.72352 0.00005 0.00000 0.02557 0.02664 1.75017 A22 2.20328 -0.00063 0.00000 0.00166 0.00155 2.20482 A23 2.11120 0.00001 0.00000 -0.01460 -0.01517 2.09604 A24 1.86398 0.00020 0.00000 0.00145 0.00169 1.86567 A25 1.85392 0.00067 0.00000 0.03565 0.03478 1.88871 A26 1.54590 -0.00010 0.00000 -0.02096 -0.02033 1.52558 A27 1.74900 0.00052 0.00000 0.01112 0.01177 1.76077 A28 2.20701 -0.00018 0.00000 -0.00871 -0.00905 2.19796 A29 1.87505 -0.00075 0.00000 -0.01130 -0.01142 1.86364 A30 2.10053 0.00046 0.00000 0.00963 0.00970 2.11023 A31 1.91328 0.00085 0.00000 0.01181 0.01394 1.92722 A32 1.89081 -0.00004 0.00000 -0.02385 -0.02164 1.86917 A33 1.97215 0.00005 0.00000 0.02036 0.01316 1.98531 A34 1.85550 -0.00027 0.00000 -0.00587 -0.00690 1.84860 A35 1.92333 -0.00097 0.00000 -0.00462 -0.00279 1.92054 A36 1.90479 0.00038 0.00000 0.00014 0.00239 1.90719 A37 1.97450 0.00017 0.00000 0.01464 0.00696 1.98147 A38 1.92551 0.00046 0.00000 -0.00023 0.00216 1.92767 A39 1.87392 -0.00041 0.00000 -0.00946 -0.00728 1.86664 A40 1.91529 -0.00016 0.00000 0.00363 0.00569 1.92098 A41 1.90870 -0.00004 0.00000 -0.00068 0.00175 1.91045 A42 1.86206 -0.00002 0.00000 -0.00963 -0.01080 1.85127 A43 2.34808 -0.00018 0.00000 0.00831 0.00855 2.35664 A44 1.89915 0.00104 0.00000 0.01327 0.01271 1.91186 A45 2.03595 -0.00086 0.00000 -0.02158 -0.02134 2.01461 A46 2.39299 -0.00638 0.00000 -0.13329 -0.13345 2.25954 A47 1.89495 0.00083 0.00000 0.02161 0.02125 1.91620 A48 1.99506 0.00555 0.00000 0.11246 0.11212 2.10719 A49 1.89123 -0.00132 0.00000 -0.02406 -0.02393 1.86730 D1 -1.14863 -0.00073 0.00000 -0.02320 -0.02287 -1.17150 D2 -2.95125 -0.00028 0.00000 -0.02582 -0.02739 -2.97864 D3 0.63136 0.00026 0.00000 -0.06637 -0.06834 0.56303 D4 1.81155 -0.00033 0.00000 -0.00347 -0.00243 1.80911 D5 0.00892 0.00013 0.00000 -0.00608 -0.00696 0.00197 D6 -2.69165 0.00066 0.00000 -0.04664 -0.04791 -2.73955 D7 0.01163 0.00017 0.00000 -0.01624 -0.01642 -0.00479 D8 2.97308 0.00052 0.00000 0.00265 0.00278 2.97586 D9 -2.94886 -0.00028 0.00000 -0.03751 -0.03816 -2.98703 D10 0.01259 0.00006 0.00000 -0.01862 -0.01896 -0.00638 D11 -3.08695 -0.00002 0.00000 0.04875 0.04825 -3.03870 D12 0.96552 0.00034 0.00000 0.04321 0.04325 1.00877 D13 -0.97436 0.00014 0.00000 0.03931 0.03950 -0.93486 D14 -0.95917 -0.00020 0.00000 0.02840 0.02775 -0.93142 D15 3.09330 0.00016 0.00000 0.02287 0.02275 3.11605 D16 1.15342 -0.00004 0.00000 0.01896 0.01900 1.17242 D17 1.09518 0.00020 0.00000 0.02816 0.02907 1.12425 D18 -1.13554 0.00056 0.00000 0.02262 0.02407 -1.11147 D19 -3.07542 0.00036 0.00000 0.01872 0.02031 -3.05510 D20 -0.70726 0.00025 0.00000 0.19645 0.19631 -0.51095 D21 -2.86022 -0.00001 0.00000 0.18127 0.18206 -2.67816 D22 1.40025 0.00001 0.00000 0.19818 0.19781 1.59805 D23 1.10222 -0.00101 0.00000 0.11003 0.10957 1.21179 D24 -1.05074 -0.00126 0.00000 0.09485 0.09531 -0.95543 D25 -3.07346 -0.00125 0.00000 0.11176 0.11106 -2.96240 D26 2.86027 0.00071 0.00000 0.15921 0.15845 3.01872 D27 0.70731 0.00046 0.00000 0.14404 0.14419 0.85150 D28 -1.31541 0.00047 0.00000 0.16094 0.15994 -1.15547 D29 1.12558 0.00077 0.00000 0.05335 0.05337 1.17894 D30 -1.83602 0.00051 0.00000 0.03713 0.03657 -1.79945 D31 2.92895 0.00012 0.00000 0.03038 0.03070 2.95965 D32 -0.03265 -0.00015 0.00000 0.01416 0.01390 -0.01874 D33 -0.56227 -0.00058 0.00000 -0.01365 -0.01232 -0.57459 D34 2.75932 -0.00084 0.00000 -0.02987 -0.02912 2.73020 D35 -1.03059 -0.00034 0.00000 -0.00111 -0.00041 -1.03100 D36 3.02355 -0.00024 0.00000 0.00851 0.00989 3.03344 D37 0.91860 -0.00074 0.00000 0.00191 0.00316 0.92176 D38 3.12652 0.00013 0.00000 0.02490 0.02488 -3.13178 D39 0.89747 0.00022 0.00000 0.03453 0.03519 0.93266 D40 -1.20747 -0.00027 0.00000 0.02793 0.02846 -1.17901 D41 1.09848 -0.00132 0.00000 -0.01954 -0.02231 1.07617 D42 -1.13057 -0.00123 0.00000 -0.00991 -0.01201 -1.14258 D43 3.04767 -0.00172 0.00000 -0.01652 -0.01874 3.02893 D44 2.58899 0.00022 0.00000 0.15828 0.15722 2.74621 D45 -1.67635 0.00034 0.00000 0.14443 0.14437 -1.53198 D46 0.43641 0.00082 0.00000 0.14112 0.14064 0.57705 D47 0.84534 0.00107 0.00000 0.17527 0.17609 1.02143 D48 2.86318 0.00119 0.00000 0.16143 0.16324 3.02642 D49 -1.30725 0.00167 0.00000 0.15812 0.15951 -1.14774 D50 -0.88783 -0.00064 0.00000 0.10866 0.10768 -0.78016 D51 1.13001 -0.00052 0.00000 0.09482 0.09482 1.22483 D52 -3.04042 -0.00004 0.00000 0.09150 0.09110 -2.94932 D53 0.04059 0.00005 0.00000 -0.02940 -0.02933 0.01127 D54 1.79510 0.00038 0.00000 -0.03206 -0.03233 1.76278 D55 -1.81906 -0.00052 0.00000 -0.05214 -0.05235 -1.87141 D56 -1.73568 -0.00070 0.00000 -0.04015 -0.03977 -1.77545 D57 0.01883 -0.00037 0.00000 -0.04280 -0.04277 -0.02394 D58 2.68785 -0.00126 0.00000 -0.06288 -0.06280 2.62505 D59 1.88467 0.00014 0.00000 -0.01153 -0.01068 1.87399 D60 -2.64401 0.00047 0.00000 -0.01419 -0.01368 -2.65769 D61 0.02502 -0.00043 0.00000 -0.03427 -0.03371 -0.00869 D62 -1.20328 -0.00035 0.00000 -0.00696 -0.00735 -1.21063 D63 1.93860 0.00005 0.00000 0.00805 0.00718 1.94578 D64 0.42031 0.00073 0.00000 0.03540 0.03561 0.45592 D65 -2.72100 0.00113 0.00000 0.05042 0.05014 -2.67086 D66 3.11374 -0.00027 0.00000 0.01369 0.01385 3.12759 D67 -0.02758 0.00014 0.00000 0.02871 0.02838 0.00081 D68 1.21748 -0.00054 0.00000 -0.06083 -0.05851 1.15898 D69 -1.94729 -0.00016 0.00000 -0.01145 -0.01053 -1.95781 D70 -3.13298 0.00018 0.00000 -0.02088 -0.01932 3.13088 D71 -0.01456 0.00056 0.00000 0.02850 0.02866 0.01409 D72 -0.42955 -0.00084 0.00000 -0.04494 -0.04378 -0.47333 D73 2.68887 -0.00046 0.00000 0.00444 0.00420 2.69307 D74 0.17435 -0.00079 0.00000 -0.21816 -0.21826 -0.04391 D75 2.33294 -0.00020 0.00000 -0.20525 -0.20601 2.12693 D76 -1.91330 -0.00034 0.00000 -0.21519 -0.21477 -2.12807 D77 -1.97267 -0.00120 0.00000 -0.24463 -0.24400 -2.21667 D78 0.18592 -0.00061 0.00000 -0.23172 -0.23175 -0.04583 D79 2.22287 -0.00075 0.00000 -0.24165 -0.24052 1.98235 D80 2.27916 -0.00054 0.00000 -0.23498 -0.23548 2.04368 D81 -1.84544 0.00005 0.00000 -0.22207 -0.22323 -2.06867 D82 0.19151 -0.00009 0.00000 -0.23201 -0.23199 -0.04048 D83 0.01851 0.00019 0.00000 -0.01113 -0.01056 0.00795 D84 -3.12286 0.00051 0.00000 0.00084 0.00081 -3.12205 D85 -0.00293 -0.00045 0.00000 -0.01003 -0.01050 -0.01343 D86 3.12136 -0.00033 0.00000 0.02348 0.02909 -3.13274 Item Value Threshold Converged? Maximum Force 0.006383 0.000450 NO RMS Force 0.001083 0.000300 NO Maximum Displacement 0.467071 0.001800 NO RMS Displacement 0.082386 0.001200 NO Predicted change in Energy=-4.146525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.897770 -0.678793 1.390879 2 6 0 1.326035 -1.355626 0.254045 3 6 0 1.274956 1.362876 0.198352 4 6 0 0.869244 0.720981 1.359486 5 1 0 0.447682 -1.220279 2.237618 6 1 0 0.390400 1.277375 2.180552 7 6 0 -0.387259 -0.753781 -0.960043 8 1 0 -0.032808 -1.402451 -1.765925 9 6 0 -0.409432 0.648106 -0.971108 10 1 0 -0.054582 1.288546 -1.781937 11 1 0 1.097311 2.447219 0.091610 12 1 0 1.210011 -2.451257 0.202109 13 6 0 2.351932 0.760615 -0.646850 14 1 0 2.281092 1.140309 -1.700681 15 1 0 3.335952 1.137843 -0.247952 16 6 0 2.357369 -0.761583 -0.640122 17 1 0 2.241117 -1.151842 -1.686528 18 1 0 3.358653 -1.131957 -0.278418 19 6 0 -1.502266 -1.196445 -0.083023 20 6 0 -1.549565 1.067173 -0.107664 21 8 0 -1.946678 -2.277106 0.269494 22 8 0 -1.935161 2.189721 0.177458 23 8 0 -2.183920 -0.064781 0.423439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390650 0.000000 3 C 2.394328 2.719553 0.000000 4 C 1.400417 2.396446 1.387394 0.000000 5 H 1.101250 2.173566 3.393476 2.171939 0.000000 6 H 2.169700 3.394044 2.172295 1.101370 2.498962 7 C 2.680253 2.184400 2.930030 3.022240 3.337631 8 H 3.369728 2.434938 3.635336 3.884695 4.036386 9 C 3.008059 2.920238 2.171566 2.659322 3.810699 10 H 3.852812 3.611505 2.386366 3.323270 4.764797 11 H 3.391145 3.813178 1.103970 2.153931 4.298593 12 H 2.156918 1.102981 3.814688 3.393926 2.497950 13 C 2.887702 2.518442 1.495648 2.495059 3.983750 14 H 3.844536 3.311008 2.160596 3.396141 4.944084 15 H 3.454080 3.241782 2.120738 2.973596 4.481172 16 C 2.502449 1.488647 2.527446 2.900163 3.484063 17 H 3.390987 2.155162 3.287864 3.829844 4.315092 18 H 3.007965 2.113073 3.285315 3.509026 3.848635 19 C 2.863655 2.852760 3.787117 3.373635 3.031211 20 C 3.359088 3.777547 2.856397 2.850090 3.836897 21 O 3.450071 3.400002 4.861425 4.255117 3.274654 22 O 4.210256 4.817754 3.314960 3.379212 4.642230 23 O 3.287821 3.743630 3.748693 3.288681 3.398787 6 7 8 9 10 6 H 0.000000 7 C 3.820168 0.000000 8 H 4.789076 1.093551 0.000000 9 C 3.311898 1.402106 2.231225 0.000000 10 H 3.987412 2.226496 2.691132 1.092486 0.000000 11 H 2.496385 3.681891 4.421263 2.576131 2.485872 12 H 4.299848 2.604475 2.552988 3.688507 4.418343 13 C 3.479777 3.145576 3.408543 2.782613 2.712645 14 H 4.319430 3.355028 3.438607 2.830806 2.341783 15 H 3.820127 4.236462 4.483957 3.845867 3.724451 16 C 3.997814 2.763221 2.718655 3.122813 3.365156 17 H 4.927530 2.755828 2.289070 3.282842 3.351839 18 H 4.545540 3.826158 3.713199 4.224560 4.446299 19 C 3.850420 1.486054 2.243637 2.320635 3.340251 20 C 3.007255 2.322365 3.339075 1.490320 2.255475 21 O 4.663519 2.502811 2.927601 3.529742 4.527943 22 O 3.202029 3.514842 4.505484 2.454308 2.861455 23 O 3.393516 2.369966 3.348128 2.366807 3.351009 11 12 13 14 15 11 H 0.000000 12 H 4.901018 0.000000 13 C 2.228010 3.512953 0.000000 14 H 2.514291 4.203233 1.122384 0.000000 15 H 2.615583 4.195690 1.126816 1.795315 0.000000 16 C 3.524143 2.209249 1.522223 2.178944 2.172381 17 H 4.174123 2.513684 2.179611 2.292543 2.917331 18 H 4.249834 2.566733 2.175100 2.889146 2.270118 19 C 4.479351 3.002049 4.359223 4.731916 5.374425 20 C 2.991687 4.482250 3.950490 4.149335 4.888041 21 O 5.622878 3.162206 5.342797 5.782244 6.311560 22 O 3.044596 5.606370 4.593581 4.733441 5.391850 23 O 4.145689 4.154879 4.732943 5.089250 5.689117 16 17 18 19 20 16 C 0.000000 17 H 1.122845 0.000000 18 H 1.127199 1.797792 0.000000 19 C 3.923805 4.072607 4.865272 0.000000 20 C 4.346492 4.667559 5.381071 2.264246 0.000000 21 O 4.652851 4.757085 5.455099 1.220491 3.388827 22 O 5.272992 5.664078 6.266245 3.423648 1.220694 23 O 4.715931 5.021416 5.687845 1.414856 1.402069 21 22 23 21 O 0.000000 22 O 4.467790 0.000000 23 O 2.230328 2.281484 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801734 0.700125 1.415314 2 6 0 -1.294033 1.375569 0.303862 3 6 0 -1.331455 -1.343668 0.286107 4 6 0 -0.818992 -0.700133 1.403295 5 1 0 -0.272050 1.237826 2.217227 6 1 0 -0.296562 -1.260909 2.194251 7 6 0 0.302575 0.703555 -1.026867 8 1 0 -0.091872 1.352767 -1.813498 9 6 0 0.280467 -0.698350 -1.018106 10 1 0 -0.154633 -1.337530 -1.789897 11 1 0 -1.196067 -2.434430 0.182864 12 1 0 -1.148455 2.466162 0.226534 13 6 0 -2.450415 -0.718220 -0.484416 14 1 0 -2.471666 -1.113575 -1.534648 15 1 0 -3.412463 -1.058572 -0.006567 16 6 0 -2.408234 0.803332 -0.500608 17 1 0 -2.359843 1.176113 -1.558660 18 1 0 -3.367188 1.210208 -0.069986 19 6 0 1.494181 1.121602 -0.243497 20 6 0 1.469423 -1.142499 -0.236974 21 8 0 1.997320 2.191951 0.057837 22 8 0 1.840667 -2.273035 0.035352 23 8 0 2.177027 -0.024659 0.227276 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623296 0.8591539 0.6475826 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5759973656 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.003870 -0.003857 0.012336 Ang= 1.55 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) = -0.496256063454E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 0.002490795 -0.001716543 -0.000716674 2 6 0.000354626 -0.001697001 0.005300473 3 6 0.004896642 0.000827268 0.000446306 4 6 0.000357503 -0.000965971 0.003257815 5 1 -0.000022182 -0.000103333 -0.000773670 6 1 -0.000148935 0.000330892 -0.000708584 7 6 -0.001692276 -0.001415669 -0.004168752 8 1 0.002131836 -0.000264333 0.001916831 9 6 -0.000609393 -0.005411157 -0.007511362 10 1 0.000486799 0.000938592 0.000405707 11 1 0.000968758 -0.001233849 -0.001871544 12 1 -0.000908031 0.000379558 -0.001576483 13 6 -0.003226863 0.002919066 0.000768191 14 1 -0.001479000 -0.000243223 0.000232309 15 1 -0.000351381 -0.000413757 0.000395984 16 6 -0.000712164 0.000404595 0.000184435 17 1 -0.000922669 0.000191965 0.000343648 18 1 0.000041401 0.000987368 -0.000191382 19 6 -0.002748620 -0.004833314 0.002613020 20 6 0.010402996 0.009288622 -0.002284433 21 8 0.000364557 0.000021317 -0.000205954 22 8 -0.010371729 -0.003496646 0.005977422 23 8 0.000697331 0.005505553 -0.001833305 ------------------------------------------------------------------- Cartesian Forces: Max 0.010402996 RMS 0.003088495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015641430 RMS 0.001987755 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 6 7 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07538 -0.00566 0.00114 0.00352 0.00884 Eigenvalues --- 0.01125 0.01235 0.01611 0.01681 0.01830 Eigenvalues --- 0.02127 0.02445 0.02696 0.02794 0.03252 Eigenvalues --- 0.03456 0.03692 0.03744 0.03860 0.03998 Eigenvalues --- 0.04285 0.04362 0.04481 0.04825 0.05234 Eigenvalues --- 0.06334 0.06872 0.06942 0.07882 0.08222 Eigenvalues --- 0.08491 0.09409 0.10110 0.10251 0.10465 Eigenvalues --- 0.12556 0.12999 0.14986 0.16590 0.26273 Eigenvalues --- 0.28559 0.29589 0.31052 0.31699 0.32256 Eigenvalues --- 0.32363 0.32726 0.33081 0.33386 0.33922 Eigenvalues --- 0.35715 0.36394 0.36559 0.38945 0.40308 Eigenvalues --- 0.41321 0.44986 0.49777 0.55689 0.66758 Eigenvalues --- 0.89467 1.13153 1.15593 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56553 0.53291 -0.18565 0.15098 -0.14349 D6 D73 D65 D3 R1 1 -0.12615 0.12359 -0.12246 -0.11750 -0.11632 RFO step: Lambda0=7.556096232D-05 Lambda=-6.98777216D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.950 Iteration 1 RMS(Cart)= 0.06105325 RMS(Int)= 0.00513498 Iteration 2 RMS(Cart)= 0.00551775 RMS(Int)= 0.00081367 Iteration 3 RMS(Cart)= 0.00007451 RMS(Int)= 0.00080964 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00080964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62795 -0.00165 0.00000 0.00154 0.00174 2.62969 R2 2.64640 0.00181 0.00000 -0.00385 -0.00416 2.64225 R3 2.08106 -0.00053 0.00000 -0.00065 -0.00065 2.08041 R4 4.12792 0.00118 0.00000 -0.09594 -0.09561 4.03231 R5 2.08433 -0.00021 0.00000 0.00092 0.00092 2.08525 R6 2.81314 -0.00047 0.00000 0.00627 0.00594 2.81908 R7 2.62180 0.00287 0.00000 0.01184 0.01134 2.63314 R8 4.10366 0.00254 0.00000 0.03264 0.03261 4.13627 R9 2.08620 -0.00119 0.00000 -0.00109 -0.00109 2.08511 R10 2.82636 -0.00573 0.00000 -0.01361 -0.01345 2.81292 R11 2.08129 -0.00030 0.00000 0.00009 0.00009 2.08138 R12 2.06651 -0.00056 0.00000 -0.00500 -0.00500 2.06151 R13 2.64960 0.00366 0.00000 0.01385 0.01447 2.66406 R14 2.80823 0.00187 0.00000 0.01434 0.01421 2.82244 R15 2.06450 0.00041 0.00000 0.00167 0.00167 2.06617 R16 2.81630 0.00484 0.00000 -0.00761 -0.00742 2.80888 R17 2.12100 -0.00021 0.00000 0.00121 0.00121 2.12220 R18 2.12937 -0.00031 0.00000 -0.00002 -0.00002 2.12936 R19 2.87658 -0.00026 0.00000 0.00108 0.00090 2.87749 R20 2.12187 -0.00029 0.00000 0.00088 0.00088 2.12275 R21 2.13010 -0.00035 0.00000 -0.00409 -0.00409 2.12600 R22 2.30639 -0.00021 0.00000 0.00132 0.00132 2.30771 R23 2.67369 0.00106 0.00000 -0.01349 -0.01375 2.65994 R24 2.30678 0.00146 0.00000 0.00348 0.00348 2.31026 R25 2.64953 -0.00197 0.00000 0.01535 0.01541 2.66494 A1 2.06511 0.00008 0.00000 -0.00481 -0.00534 2.05977 A2 2.11193 -0.00054 0.00000 -0.00808 -0.00998 2.10195 A3 2.09484 0.00041 0.00000 -0.00130 -0.00337 2.09147 A4 1.64960 0.00284 0.00000 0.05859 0.05895 1.70855 A5 2.08238 0.00033 0.00000 -0.00630 -0.00943 2.07295 A6 2.10617 -0.00074 0.00000 0.00115 0.00168 2.10785 A7 1.73656 -0.00062 0.00000 0.04491 0.04453 1.78109 A8 1.67056 -0.00300 0.00000 -0.04334 -0.04377 1.62679 A9 2.02749 0.00067 0.00000 -0.01840 -0.01782 2.00967 A10 1.64246 0.00220 0.00000 0.01960 0.01938 1.66183 A11 2.08094 0.00111 0.00000 0.01901 0.01898 2.09992 A12 2.09118 -0.00011 0.00000 -0.00762 -0.00733 2.08385 A13 1.71774 -0.00039 0.00000 -0.01662 -0.01668 1.70105 A14 1.69276 -0.00216 0.00000 -0.01791 -0.01798 1.67478 A15 2.04513 -0.00088 0.00000 -0.00579 -0.00612 2.03901 A16 2.06605 -0.00050 0.00000 0.00097 0.00014 2.06619 A17 2.09104 0.00085 0.00000 -0.00089 -0.00219 2.08886 A18 2.11452 -0.00039 0.00000 -0.01245 -0.01368 2.10084 A19 1.56273 -0.00074 0.00000 0.03761 0.03690 1.59963 A20 1.86739 0.00010 0.00000 0.02676 0.02556 1.89296 A21 1.75017 -0.00011 0.00000 -0.09790 -0.09811 1.65206 A22 2.20482 0.00016 0.00000 0.01901 0.01782 2.22265 A23 2.09604 -0.00002 0.00000 0.00388 0.00489 2.10093 A24 1.86567 0.00026 0.00000 -0.01130 -0.01144 1.85423 A25 1.88871 -0.00097 0.00000 -0.02728 -0.02674 1.86196 A26 1.52558 -0.00004 0.00000 0.07397 0.07359 1.59917 A27 1.76077 0.00005 0.00000 -0.06762 -0.06696 1.69381 A28 2.19796 0.00064 0.00000 -0.01552 -0.01513 2.18284 A29 1.86364 0.00024 0.00000 0.02314 0.02088 1.88452 A30 2.11023 -0.00044 0.00000 -0.00354 -0.00179 2.10843 A31 1.92722 -0.00108 0.00000 -0.01001 -0.00976 1.91745 A32 1.86917 0.00004 0.00000 0.00702 0.00711 1.87628 A33 1.98531 0.00080 0.00000 0.00417 0.00363 1.98894 A34 1.84860 0.00066 0.00000 -0.00353 -0.00359 1.84502 A35 1.92054 0.00039 0.00000 0.00432 0.00440 1.92495 A36 1.90719 -0.00083 0.00000 -0.00243 -0.00221 1.90498 A37 1.98147 0.00083 0.00000 -0.00715 -0.00830 1.97316 A38 1.92767 -0.00079 0.00000 -0.01633 -0.01617 1.91150 A39 1.86664 0.00047 0.00000 0.01893 0.01936 1.88600 A40 1.92098 0.00005 0.00000 -0.00319 -0.00308 1.91790 A41 1.91045 -0.00102 0.00000 0.00439 0.00467 1.91512 A42 1.85127 0.00044 0.00000 0.00506 0.00500 1.85627 A43 2.35664 0.00079 0.00000 -0.00513 -0.00390 2.35273 A44 1.91186 -0.00242 0.00000 -0.01139 -0.01381 1.89805 A45 2.01461 0.00162 0.00000 0.01649 0.01768 2.03229 A46 2.25954 0.01564 0.00000 0.15195 0.15259 2.41213 A47 1.91620 -0.00292 0.00000 -0.03156 -0.03328 1.88292 A48 2.10719 -0.01270 0.00000 -0.11972 -0.11906 1.98813 A49 1.86730 0.00485 0.00000 0.02937 0.02593 1.89322 D1 -1.17150 0.00110 0.00000 0.04868 0.04858 -1.12291 D2 -2.97864 0.00006 0.00000 -0.03732 -0.03715 -3.01580 D3 0.56303 -0.00081 0.00000 0.03389 0.03371 0.59673 D4 1.80911 0.00081 0.00000 -0.05172 -0.05151 1.75761 D5 0.00197 -0.00023 0.00000 -0.13772 -0.13724 -0.13527 D6 -2.73955 -0.00110 0.00000 -0.06650 -0.06638 -2.80593 D7 -0.00479 -0.00018 0.00000 -0.05080 -0.05052 -0.05531 D8 2.97586 -0.00047 0.00000 -0.13735 -0.13743 2.83843 D9 -2.98703 0.00020 0.00000 0.04922 0.04957 -2.93745 D10 -0.00638 -0.00009 0.00000 -0.03733 -0.03733 -0.04371 D11 -3.03870 -0.00044 0.00000 0.01531 0.01528 -3.02342 D12 1.00877 -0.00035 0.00000 -0.02555 -0.02666 0.98211 D13 -0.93486 -0.00062 0.00000 0.01746 0.01729 -0.91757 D14 -0.93142 0.00046 0.00000 0.03157 0.03322 -0.89819 D15 3.11605 0.00055 0.00000 -0.00929 -0.00872 3.10733 D16 1.17242 0.00028 0.00000 0.03371 0.03524 1.20765 D17 1.12425 0.00030 0.00000 0.01111 0.01192 1.13617 D18 -1.11147 0.00039 0.00000 -0.02975 -0.03003 -1.14150 D19 -3.05510 0.00012 0.00000 0.01325 0.01393 -3.04117 D20 -0.51095 0.00007 0.00000 0.02409 0.02401 -0.48694 D21 -2.67816 0.00001 0.00000 0.04636 0.04627 -2.63189 D22 1.59805 -0.00037 0.00000 0.03824 0.03810 1.63615 D23 1.21179 0.00143 0.00000 0.06669 0.06674 1.27853 D24 -0.95543 0.00137 0.00000 0.08896 0.08900 -0.86643 D25 -2.96240 0.00098 0.00000 0.08083 0.08083 -2.88157 D26 3.01872 -0.00071 0.00000 0.09069 0.09080 3.10952 D27 0.85150 -0.00077 0.00000 0.11296 0.11307 0.96457 D28 -1.15547 -0.00116 0.00000 0.10483 0.10489 -1.05057 D29 1.17894 -0.00086 0.00000 0.00206 0.00204 1.18098 D30 -1.79945 -0.00068 0.00000 0.08870 0.08844 -1.71101 D31 2.95965 0.00020 0.00000 -0.00207 -0.00195 2.95770 D32 -0.01874 0.00037 0.00000 0.08456 0.08445 0.06571 D33 -0.57459 0.00037 0.00000 0.01264 0.01287 -0.56172 D34 2.73020 0.00054 0.00000 0.09927 0.09927 2.82948 D35 -1.03100 0.00106 0.00000 0.00333 0.00287 -1.02813 D36 3.03344 0.00058 0.00000 -0.00282 -0.00339 3.03005 D37 0.92176 0.00103 0.00000 -0.00954 -0.00904 0.91273 D38 -3.13178 -0.00048 0.00000 -0.01753 -0.01771 3.13370 D39 0.93266 -0.00097 0.00000 -0.02367 -0.02397 0.90869 D40 -1.17901 -0.00052 0.00000 -0.03039 -0.02962 -1.20863 D41 1.07617 0.00103 0.00000 -0.00361 -0.00402 1.07215 D42 -1.14258 0.00054 0.00000 -0.00975 -0.01028 -1.15286 D43 3.02893 0.00099 0.00000 -0.01647 -0.01593 3.01300 D44 2.74621 -0.00021 0.00000 0.04646 0.04642 2.79264 D45 -1.53198 0.00004 0.00000 0.04104 0.04107 -1.49091 D46 0.57705 -0.00048 0.00000 0.04547 0.04556 0.62261 D47 1.02143 -0.00147 0.00000 0.03583 0.03597 1.05740 D48 3.02642 -0.00122 0.00000 0.03042 0.03062 3.05703 D49 -1.14774 -0.00174 0.00000 0.03484 0.03510 -1.11264 D50 -0.78016 0.00040 0.00000 0.06635 0.06630 -0.71386 D51 1.22483 0.00065 0.00000 0.06094 0.06095 1.28578 D52 -2.94932 0.00013 0.00000 0.06536 0.06543 -2.88389 D53 0.01127 0.00022 0.00000 0.01161 0.01237 0.02364 D54 1.76278 -0.00029 0.00000 0.08029 0.08078 1.84356 D55 -1.87141 0.00047 0.00000 0.08960 0.09023 -1.78119 D56 -1.77545 0.00105 0.00000 -0.06932 -0.06903 -1.84448 D57 -0.02394 0.00053 0.00000 -0.00064 -0.00062 -0.02456 D58 2.62505 0.00130 0.00000 0.00867 0.00883 2.63388 D59 1.87399 0.00025 0.00000 -0.09201 -0.09210 1.78189 D60 -2.65769 -0.00027 0.00000 -0.02333 -0.02369 -2.68138 D61 -0.00869 0.00050 0.00000 -0.01402 -0.01424 -0.02294 D62 -1.21063 0.00024 0.00000 -0.08404 -0.08264 -1.29327 D63 1.94578 0.00017 0.00000 -0.08108 -0.07975 1.86603 D64 0.45592 -0.00071 0.00000 -0.09745 -0.09704 0.35888 D65 -2.67086 -0.00077 0.00000 -0.09449 -0.09415 -2.76501 D66 3.12759 0.00009 0.00000 -0.07078 -0.07094 3.05665 D67 0.00081 0.00002 0.00000 -0.06782 -0.06805 -0.06724 D68 1.15898 0.00112 0.00000 0.17133 0.17200 1.33097 D69 -1.95781 0.00007 0.00000 0.14203 0.14081 -1.81700 D70 3.13088 0.00016 0.00000 0.12153 0.12229 -3.03002 D71 0.01409 -0.00089 0.00000 0.09223 0.09110 0.10519 D72 -0.47333 0.00124 0.00000 0.12563 0.12630 -0.34703 D73 2.69307 0.00018 0.00000 0.09633 0.09511 2.78818 D74 -0.04391 0.00003 0.00000 -0.06083 -0.06071 -0.10462 D75 2.12693 -0.00036 0.00000 -0.09012 -0.09015 2.03678 D76 -2.12807 -0.00039 0.00000 -0.08329 -0.08316 -2.21123 D77 -2.21667 0.00056 0.00000 -0.05409 -0.05395 -2.27062 D78 -0.04583 0.00016 0.00000 -0.08338 -0.08339 -0.12923 D79 1.98235 0.00013 0.00000 -0.07655 -0.07640 1.90595 D80 2.04368 0.00002 0.00000 -0.05088 -0.05083 1.99285 D81 -2.06867 -0.00038 0.00000 -0.08018 -0.08028 -2.14894 D82 -0.04048 -0.00041 0.00000 -0.07334 -0.07328 -0.11376 D83 0.00795 -0.00053 0.00000 0.12449 0.12662 0.13457 D84 -3.12205 -0.00059 0.00000 0.12695 0.12906 -2.99300 D85 -0.01343 0.00086 0.00000 -0.13322 -0.13411 -0.14754 D86 -3.13274 -0.00054 0.00000 -0.16391 -0.16104 2.98940 Item Value Threshold Converged? Maximum Force 0.015641 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.374449 0.001800 NO RMS Displacement 0.062771 0.001200 NO Predicted change in Energy=-4.864650D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886949 -0.674298 1.407267 2 6 0 1.278729 -1.348082 0.254445 3 6 0 1.275711 1.366673 0.210514 4 6 0 0.852874 0.723054 1.371772 5 1 0 0.384707 -1.213774 2.225016 6 1 0 0.288298 1.274559 2.140026 7 6 0 -0.340111 -0.748583 -0.999783 8 1 0 -0.009462 -1.414292 -1.798266 9 6 0 -0.387017 0.660169 -1.025258 10 1 0 -0.069014 1.284206 -1.864843 11 1 0 1.102667 2.448416 0.078748 12 1 0 1.195503 -2.448085 0.227965 13 6 0 2.352553 0.753286 -0.614041 14 1 0 2.321347 1.172475 -1.655427 15 1 0 3.339631 1.082865 -0.181900 16 6 0 2.308680 -0.768211 -0.655716 17 1 0 2.119521 -1.116392 -1.706818 18 1 0 3.310614 -1.185290 -0.359283 19 6 0 -1.401839 -1.184639 -0.044091 20 6 0 -1.483941 1.098995 -0.123283 21 8 0 -1.853418 -2.263670 0.306728 22 8 0 -2.049358 2.137982 0.185600 23 8 0 -1.985771 -0.042502 0.535418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391573 0.000000 3 C 2.397689 2.715112 0.000000 4 C 1.398218 2.391522 1.393397 0.000000 5 H 1.100906 2.168055 3.392758 2.167604 0.000000 6 H 2.166416 3.378552 2.169444 1.101417 2.491649 7 C 2.702792 2.133807 2.924039 3.035326 3.337828 8 H 3.409778 2.424344 3.663418 3.919313 4.047514 9 C 3.053025 2.906100 2.188822 2.699451 3.830339 10 H 3.931451 3.638233 2.474307 3.411810 4.813805 11 H 3.400417 3.804637 1.103392 2.170525 4.305063 12 H 2.152273 1.103465 3.815641 3.388482 2.483773 13 C 2.876052 2.514580 1.488531 2.488655 3.975171 14 H 3.853332 3.329846 2.147745 3.394455 4.950010 15 H 3.410092 3.216709 2.119978 2.954204 4.449649 16 C 2.507197 1.491792 2.524898 2.907567 3.492680 17 H 3.378196 2.146431 3.248660 3.803376 4.298649 18 H 3.042362 2.128783 3.313309 3.560732 3.903888 19 C 2.757796 2.702089 3.707194 3.275316 2.888155 20 C 3.332906 3.709880 2.792624 2.799505 3.788833 21 O 3.353640 3.263645 4.793755 4.168795 3.129108 22 O 4.245383 4.820118 3.413446 3.439764 4.617159 23 O 3.067866 3.527101 3.567716 3.056709 3.137799 6 7 8 9 10 6 H 0.000000 7 C 3.787665 0.000000 8 H 4.777941 1.090904 0.000000 9 C 3.294320 1.409762 2.245769 0.000000 10 H 4.020789 2.225770 2.699977 1.093368 0.000000 11 H 2.507988 3.669556 4.436274 2.576008 2.550641 12 H 4.282181 2.598805 2.574157 3.706235 4.461934 13 C 3.481058 3.107224 3.417587 2.771824 2.776755 14 H 4.306876 3.347192 3.484888 2.827509 2.402117 15 H 3.839105 4.190899 4.479382 3.844194 3.806797 16 C 4.008869 2.671116 2.663949 3.073046 3.365685 17 H 4.885513 2.585531 2.151669 3.146971 3.252312 18 H 4.629449 3.732123 3.625744 4.185894 4.448259 19 C 3.697916 1.493573 2.251352 2.322901 3.344661 20 C 2.879969 2.343105 3.360992 1.486395 2.251522 21 O 4.524046 2.508497 2.924485 3.531763 4.526283 22 O 3.167004 3.557936 4.551433 2.532486 2.975736 23 O 3.079091 2.358726 3.351669 2.342108 3.345947 11 12 13 14 15 11 H 0.000000 12 H 4.899654 0.000000 13 C 2.217123 3.506639 0.000000 14 H 2.473979 4.233574 1.123022 0.000000 15 H 2.633757 4.151251 1.126806 1.793381 0.000000 16 C 3.512918 2.200462 1.522700 2.183082 2.171139 17 H 4.114620 2.524005 2.178110 2.298323 2.941220 18 H 4.274426 2.532431 2.177352 2.866653 2.275266 19 C 4.414378 2.901120 4.263315 4.691963 5.257577 20 C 2.924431 4.459212 3.883174 4.102814 4.823955 21 O 5.567240 3.055508 5.257378 5.752027 6.197242 22 O 3.169077 5.618089 4.683334 4.839901 5.503592 23 O 3.993954 4.000233 4.558024 4.982694 5.490073 16 17 18 19 20 16 C 0.000000 17 H 1.123311 0.000000 18 H 1.125032 1.799806 0.000000 19 C 3.783577 3.894779 4.722982 0.000000 20 C 4.260741 4.516687 5.316146 2.286481 0.000000 21 O 4.526119 4.599441 5.317301 1.221189 3.410123 22 O 5.305305 5.617094 6.330112 3.392911 1.222538 23 O 4.515281 4.799405 5.491643 1.407581 1.410225 21 22 23 21 O 0.000000 22 O 4.407675 0.000000 23 O 2.236829 2.209281 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771648 0.683423 1.424845 2 6 0 -1.273113 1.324973 0.296385 3 6 0 -1.257178 -1.389962 0.322915 4 6 0 -0.732265 -0.714239 1.422651 5 1 0 -0.198954 1.246258 2.177994 6 1 0 -0.095271 -1.243065 2.149081 7 6 0 0.225850 0.698697 -1.087097 8 1 0 -0.181759 1.341783 -1.868357 9 6 0 0.279012 -0.710045 -1.080215 10 1 0 -0.111744 -1.357285 -1.870052 11 1 0 -1.090358 -2.474143 0.203764 12 1 0 -1.199604 2.424201 0.233700 13 6 0 -2.409831 -0.802723 -0.413472 14 1 0 -2.472941 -1.249191 -1.441996 15 1 0 -3.350379 -1.124525 0.117099 16 6 0 -2.379558 0.717296 -0.498568 17 1 0 -2.291114 1.038271 -1.571406 18 1 0 -3.352191 1.138238 -0.121088 19 6 0 1.369068 1.163937 -0.246046 20 6 0 1.457762 -1.120662 -0.273176 21 8 0 1.844532 2.253588 0.033055 22 8 0 2.055944 -2.148946 0.008620 23 8 0 2.011488 0.039769 0.306066 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2611887 0.8864815 0.6701659 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 471.1855649540 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 0.003390 -0.005919 -0.021891 Ang= 2.63 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) = -0.478994271431E-01 A.U. after 16 cycles NFock= 15 Conv=0.21D-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 -0.005220474 0.003032165 -0.001732528 2 6 0.009671589 -0.004089058 0.000692898 3 6 -0.000870834 -0.001753550 0.001663489 4 6 -0.003422416 0.002401459 -0.002540549 5 1 0.002421860 -0.000522346 0.001732229 6 1 0.003124974 0.000688041 0.002041218 7 6 -0.008701883 0.001287031 0.007298408 8 1 0.001111129 0.000533428 -0.000949177 9 6 0.002069905 0.003580856 -0.006097389 10 1 0.001876539 0.000682411 0.001974843 11 1 0.000445198 -0.001241660 0.000065530 12 1 -0.003278433 -0.000046759 -0.002502461 13 6 0.002327602 0.002087453 -0.002424150 14 1 -0.000995951 -0.001163870 -0.000281863 15 1 -0.000149112 -0.000281144 0.000734568 16 6 -0.000615326 0.001612802 0.000382924 17 1 0.001407340 0.000070720 -0.000116133 18 1 0.000196646 0.000991831 0.000458971 19 6 -0.001006229 0.000325641 -0.001048168 20 6 -0.001600793 -0.003092514 0.005805349 21 8 0.001034907 0.000663357 0.000557472 22 8 0.006807301 0.000550605 -0.004936451 23 8 -0.006633538 -0.006316900 -0.000779029 ------------------------------------------------------------------- Cartesian Forces: Max 0.009671589 RMS 0.003066256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010307516 RMS 0.001614837 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07523 -0.00006 0.00247 0.00834 0.00890 Eigenvalues --- 0.01124 0.01369 0.01612 0.01695 0.01988 Eigenvalues --- 0.02124 0.02473 0.02691 0.02832 0.03361 Eigenvalues --- 0.03468 0.03687 0.03721 0.03841 0.03974 Eigenvalues --- 0.04290 0.04307 0.04438 0.04835 0.05226 Eigenvalues --- 0.06315 0.06871 0.06941 0.07921 0.08215 Eigenvalues --- 0.08449 0.09573 0.09604 0.10161 0.10373 Eigenvalues --- 0.12533 0.13154 0.15283 0.16659 0.25957 Eigenvalues --- 0.28589 0.29577 0.30913 0.31689 0.32256 Eigenvalues --- 0.32363 0.32726 0.33083 0.33374 0.33910 Eigenvalues --- 0.35723 0.36391 0.36564 0.38914 0.40268 Eigenvalues --- 0.41454 0.44972 0.49750 0.55216 0.66748 Eigenvalues --- 0.89458 1.13158 1.15607 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56653 0.53002 -0.18504 0.15090 -0.14358 D6 D73 D65 D34 R1 1 -0.12995 0.12865 -0.12649 0.12025 -0.11680 RFO step: Lambda0=3.798228306D-05 Lambda=-5.68095633D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05333531 RMS(Int)= 0.00219114 Iteration 2 RMS(Cart)= 0.00212428 RMS(Int)= 0.00045951 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00045946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62969 0.00266 0.00000 0.00331 0.00349 2.63319 R2 2.64225 0.00028 0.00000 0.00052 0.00050 2.64275 R3 2.08041 0.00044 0.00000 0.00015 0.00015 2.08056 R4 4.03231 0.00324 0.00000 0.05640 0.05690 4.08921 R5 2.08525 0.00035 0.00000 -0.00126 -0.00126 2.08399 R6 2.81908 0.00120 0.00000 -0.00144 -0.00172 2.81736 R7 2.63314 -0.00212 0.00000 0.00573 0.00553 2.63867 R8 4.13627 0.00019 0.00000 -0.03144 -0.03162 4.10465 R9 2.08511 -0.00129 0.00000 -0.00261 -0.00261 2.08250 R10 2.81292 0.00060 0.00000 0.00061 0.00047 2.81339 R11 2.08138 0.00017 0.00000 -0.00154 -0.00154 2.07984 R12 2.06151 0.00071 0.00000 0.00465 0.00465 2.06616 R13 2.66406 -0.00067 0.00000 -0.00619 -0.00550 2.65856 R14 2.82244 0.00119 0.00000 -0.00872 -0.00877 2.81368 R15 2.06617 -0.00058 0.00000 -0.00224 -0.00224 2.06392 R16 2.80888 -0.00217 0.00000 0.00634 0.00647 2.81535 R17 2.12220 -0.00015 0.00000 -0.00167 -0.00167 2.12053 R18 2.12936 0.00007 0.00000 -0.00033 -0.00033 2.12902 R19 2.87749 -0.00150 0.00000 -0.00061 -0.00112 2.87637 R20 2.12275 -0.00015 0.00000 -0.00065 -0.00065 2.12210 R21 2.12600 -0.00007 0.00000 0.00103 0.00103 2.12703 R22 2.30771 -0.00081 0.00000 -0.00113 -0.00113 2.30658 R23 2.65994 -0.00101 0.00000 0.00267 0.00248 2.66242 R24 2.31026 -0.00393 0.00000 -0.00285 -0.00285 2.30741 R25 2.66494 0.00489 0.00000 -0.00117 -0.00122 2.66372 A1 2.05977 0.00038 0.00000 0.00663 0.00647 2.06624 A2 2.10195 0.00014 0.00000 0.00196 0.00102 2.10297 A3 2.09147 -0.00016 0.00000 0.00680 0.00591 2.09738 A4 1.70855 -0.00073 0.00000 -0.01435 -0.01421 1.69434 A5 2.07295 0.00104 0.00000 0.01392 0.01308 2.08603 A6 2.10785 -0.00117 0.00000 -0.00647 -0.00629 2.10156 A7 1.78109 -0.00126 0.00000 -0.04033 -0.04032 1.74077 A8 1.62679 0.00104 0.00000 0.01466 0.01471 1.64150 A9 2.00967 0.00053 0.00000 0.01035 0.01018 2.01985 A10 1.66183 0.00064 0.00000 0.01630 0.01599 1.67782 A11 2.09992 -0.00054 0.00000 0.00190 0.00180 2.10172 A12 2.08385 0.00122 0.00000 0.00332 0.00360 2.08745 A13 1.70105 0.00027 0.00000 0.00345 0.00361 1.70467 A14 1.67478 -0.00029 0.00000 -0.00642 -0.00641 1.66836 A15 2.03901 -0.00090 0.00000 -0.01023 -0.01050 2.02851 A16 2.06619 -0.00077 0.00000 -0.00796 -0.00835 2.05785 A17 2.08886 0.00037 0.00000 0.01202 0.01146 2.10031 A18 2.10084 0.00070 0.00000 0.00882 0.00827 2.10911 A19 1.59963 -0.00068 0.00000 -0.03506 -0.03603 1.56361 A20 1.89296 -0.00193 0.00000 -0.02875 -0.03007 1.86289 A21 1.65206 0.00328 0.00000 0.09956 0.09951 1.75157 A22 2.22265 -0.00103 0.00000 -0.02044 -0.02152 2.20113 A23 2.10093 -0.00073 0.00000 -0.00644 -0.00575 2.09518 A24 1.85423 0.00164 0.00000 0.01697 0.01700 1.87123 A25 1.86196 0.00175 0.00000 0.02905 0.02945 1.89141 A26 1.59917 -0.00260 0.00000 -0.05457 -0.05483 1.54434 A27 1.69381 0.00119 0.00000 0.03842 0.03853 1.73234 A28 2.18284 0.00162 0.00000 0.02287 0.02348 2.20632 A29 1.88452 -0.00229 0.00000 -0.01861 -0.01985 1.86468 A30 2.10843 0.00070 0.00000 -0.00724 -0.00648 2.10195 A31 1.91745 0.00070 0.00000 0.00653 0.00661 1.92406 A32 1.87628 -0.00052 0.00000 -0.00465 -0.00476 1.87151 A33 1.98894 -0.00014 0.00000 -0.00651 -0.00656 1.98238 A34 1.84502 0.00059 0.00000 0.01239 0.01239 1.85741 A35 1.92495 -0.00075 0.00000 -0.00435 -0.00451 1.92044 A36 1.90498 0.00018 0.00000 -0.00201 -0.00187 1.90311 A37 1.97316 0.00032 0.00000 0.00766 0.00752 1.98068 A38 1.91150 0.00043 0.00000 0.00656 0.00651 1.91801 A39 1.88600 0.00033 0.00000 -0.00421 -0.00408 1.88192 A40 1.91790 -0.00055 0.00000 -0.00170 -0.00175 1.91615 A41 1.91512 -0.00049 0.00000 -0.00749 -0.00743 1.90770 A42 1.85627 -0.00004 0.00000 -0.00140 -0.00143 1.85484 A43 2.35273 -0.00061 0.00000 -0.00028 0.00021 2.35294 A44 1.89805 0.00118 0.00000 0.00328 0.00230 1.90035 A45 2.03229 -0.00057 0.00000 -0.00313 -0.00268 2.02961 A46 2.41213 -0.01031 0.00000 -0.05914 -0.05885 2.35328 A47 1.88292 0.00352 0.00000 0.02095 0.02024 1.90316 A48 1.98813 0.00678 0.00000 0.03809 0.03835 2.02648 A49 1.89322 -0.00375 0.00000 -0.00809 -0.00964 1.88358 D1 -1.12291 -0.00083 0.00000 -0.01726 -0.01749 -1.14041 D2 -3.01580 0.00078 0.00000 0.03501 0.03514 -2.98066 D3 0.59673 -0.00032 0.00000 -0.01029 -0.01028 0.58645 D4 1.75761 0.00069 0.00000 0.04943 0.04920 1.80681 D5 -0.13527 0.00230 0.00000 0.10170 0.10183 -0.03344 D6 -2.80593 0.00119 0.00000 0.05640 0.05641 -2.74952 D7 -0.05531 0.00021 0.00000 0.01977 0.01978 -0.03553 D8 2.83843 0.00165 0.00000 0.07840 0.07851 2.91694 D9 -2.93745 -0.00134 0.00000 -0.04576 -0.04593 -2.98339 D10 -0.04371 0.00010 0.00000 0.01287 0.01280 -0.03091 D11 -3.02342 -0.00104 0.00000 -0.00875 -0.00824 -3.03165 D12 0.98211 0.00104 0.00000 0.03934 0.03835 1.02046 D13 -0.91757 -0.00158 0.00000 -0.01101 -0.01080 -0.92838 D14 -0.89819 -0.00054 0.00000 -0.01067 -0.00983 -0.90803 D15 3.10733 0.00154 0.00000 0.03741 0.03676 -3.13910 D16 1.20765 -0.00109 0.00000 -0.01293 -0.01240 1.19525 D17 1.13617 0.00007 0.00000 -0.00287 -0.00246 1.13371 D18 -1.14150 0.00215 0.00000 0.04522 0.04413 -1.09737 D19 -3.04117 -0.00048 0.00000 -0.00513 -0.00503 -3.04620 D20 -0.48694 0.00013 0.00000 -0.00569 -0.00585 -0.49279 D21 -2.63189 0.00030 0.00000 -0.01366 -0.01377 -2.64566 D22 1.63615 -0.00005 0.00000 -0.01317 -0.01327 1.62288 D23 1.27853 -0.00029 0.00000 -0.01464 -0.01464 1.26389 D24 -0.86643 -0.00012 0.00000 -0.02262 -0.02256 -0.88898 D25 -2.88157 -0.00048 0.00000 -0.02212 -0.02206 -2.90363 D26 3.10952 -0.00109 0.00000 -0.05056 -0.05059 3.05893 D27 0.96457 -0.00092 0.00000 -0.05854 -0.05851 0.90606 D28 -1.05057 -0.00127 0.00000 -0.05804 -0.05801 -1.10858 D29 1.18098 -0.00039 0.00000 -0.01702 -0.01709 1.16388 D30 -1.71101 -0.00178 0.00000 -0.07652 -0.07658 -1.78759 D31 2.95770 0.00021 0.00000 -0.00251 -0.00248 2.95522 D32 0.06571 -0.00118 0.00000 -0.06200 -0.06197 0.00374 D33 -0.56172 -0.00065 0.00000 -0.01976 -0.01979 -0.58151 D34 2.82948 -0.00205 0.00000 -0.07926 -0.07928 2.75019 D35 -1.02813 0.00039 0.00000 0.03592 0.03593 -0.99220 D36 3.03005 -0.00077 0.00000 0.02537 0.02534 3.05539 D37 0.91273 -0.00119 0.00000 0.03738 0.03775 0.95048 D38 3.13370 0.00076 0.00000 0.02991 0.02989 -3.11960 D39 0.90869 -0.00040 0.00000 0.01936 0.01929 0.92799 D40 -1.20863 -0.00082 0.00000 0.03137 0.03170 -1.17693 D41 1.07215 0.00170 0.00000 0.04107 0.04130 1.11344 D42 -1.15286 0.00053 0.00000 0.03052 0.03070 -1.12215 D43 3.01300 0.00012 0.00000 0.04253 0.04311 3.05612 D44 2.79264 0.00008 0.00000 -0.00245 -0.00249 2.79014 D45 -1.49091 0.00085 0.00000 0.01299 0.01295 -1.47796 D46 0.62261 0.00061 0.00000 0.00300 0.00316 0.62576 D47 1.05740 -0.00073 0.00000 -0.01832 -0.01807 1.03933 D48 3.05703 0.00004 0.00000 -0.00287 -0.00262 3.05441 D49 -1.11264 -0.00020 0.00000 -0.01286 -0.01242 -1.12505 D50 -0.71386 -0.00070 0.00000 -0.01666 -0.01663 -0.73049 D51 1.28578 0.00007 0.00000 -0.00121 -0.00119 1.28459 D52 -2.88389 -0.00016 0.00000 -0.01120 -0.01098 -2.89488 D53 0.02364 -0.00190 0.00000 -0.04388 -0.04332 -0.01968 D54 1.84356 -0.00314 0.00000 -0.08126 -0.08055 1.76301 D55 -1.78119 -0.00307 0.00000 -0.09149 -0.09055 -1.87174 D56 -1.84448 0.00138 0.00000 0.04254 0.04233 -1.80215 D57 -0.02456 0.00014 0.00000 0.00516 0.00509 -0.01946 D58 2.63388 0.00022 0.00000 -0.00508 -0.00491 2.62897 D59 1.78189 0.00171 0.00000 0.06339 0.06315 1.84504 D60 -2.68138 0.00047 0.00000 0.02601 0.02592 -2.65546 D61 -0.02294 0.00054 0.00000 0.01577 0.01591 -0.00703 D62 -1.29327 -0.00040 0.00000 0.03710 0.03857 -1.25470 D63 1.86603 -0.00015 0.00000 0.04661 0.04848 1.91451 D64 0.35888 0.00066 0.00000 0.05458 0.05464 0.41352 D65 -2.76501 0.00092 0.00000 0.06409 0.06455 -2.70045 D66 3.05665 0.00020 0.00000 0.03013 0.02947 3.08612 D67 -0.06724 0.00045 0.00000 0.03965 0.03939 -0.02785 D68 1.33097 -0.00164 0.00000 -0.08598 -0.08630 1.24468 D69 -1.81700 -0.00322 0.00000 -0.10670 -0.10701 -1.92402 D70 -3.03002 0.00014 0.00000 -0.04423 -0.04473 -3.07475 D71 0.10519 -0.00144 0.00000 -0.06495 -0.06545 0.03975 D72 -0.34703 0.00056 0.00000 -0.04380 -0.04379 -0.39082 D73 2.78818 -0.00101 0.00000 -0.06452 -0.06451 2.72367 D74 -0.10462 0.00059 0.00000 0.01120 0.01132 -0.09330 D75 2.03678 0.00096 0.00000 0.02382 0.02381 2.06059 D76 -2.21123 0.00030 0.00000 0.01675 0.01678 -2.19445 D77 -2.27062 0.00035 0.00000 0.01084 0.01098 -2.25964 D78 -0.12923 0.00072 0.00000 0.02346 0.02347 -0.10575 D79 1.90595 0.00006 0.00000 0.01639 0.01644 1.92239 D80 1.99285 -0.00005 0.00000 -0.00049 -0.00034 1.99251 D81 -2.14894 0.00033 0.00000 0.01214 0.01215 -2.13679 D82 -0.11376 -0.00033 0.00000 0.00507 0.00512 -0.10864 D83 0.13457 -0.00186 0.00000 -0.08265 -0.08185 0.05271 D84 -2.99300 -0.00166 0.00000 -0.07513 -0.07403 -3.06702 D85 -0.14754 0.00189 0.00000 0.09011 0.09033 -0.05721 D86 2.98940 0.00067 0.00000 0.07462 0.07358 3.06298 Item Value Threshold Converged? Maximum Force 0.010308 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.286392 0.001800 NO RMS Displacement 0.052838 0.001200 NO Predicted change in Energy=-3.383813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930249 -0.679010 1.421984 2 6 0 1.315787 -1.351997 0.264368 3 6 0 1.271595 1.362059 0.217479 4 6 0 0.884811 0.718468 1.394724 5 1 0 0.495988 -1.230313 2.270307 6 1 0 0.389840 1.274520 2.205362 7 6 0 -0.372041 -0.768787 -0.957778 8 1 0 -0.017706 -1.433390 -1.750363 9 6 0 -0.377966 0.637537 -0.995776 10 1 0 -0.015165 1.265559 -1.812367 11 1 0 1.088737 2.440723 0.085281 12 1 0 1.212733 -2.448796 0.213596 13 6 0 2.344404 0.768314 -0.626922 14 1 0 2.285247 1.173700 -1.671602 15 1 0 3.330422 1.114792 -0.206189 16 6 0 2.324232 -0.753380 -0.656188 17 1 0 2.143834 -1.111074 -1.705266 18 1 0 3.336971 -1.144691 -0.359270 19 6 0 -1.497425 -1.190572 -0.078840 20 6 0 -1.516042 1.087414 -0.146093 21 8 0 -1.970658 -2.264307 0.257287 22 8 0 -2.012670 2.169360 0.125309 23 8 0 -2.137323 -0.041267 0.425749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393422 0.000000 3 C 2.394433 2.714821 0.000000 4 C 1.398482 2.397972 1.396322 0.000000 5 H 1.100986 2.170407 3.396477 2.171537 0.000000 6 H 2.173017 3.394617 2.176427 1.100602 2.507922 7 C 2.714274 2.163917 2.936541 3.053829 3.374464 8 H 3.395805 2.417430 3.653661 3.916197 4.058436 9 C 3.047996 2.900863 2.172089 2.704745 3.862635 10 H 3.890524 3.596646 2.405273 3.375604 4.812367 11 H 3.397738 3.803728 1.102012 2.173106 4.313025 12 H 2.161514 1.102799 3.811312 3.396198 2.495693 13 C 2.879686 2.519557 1.488780 2.493982 3.975560 14 H 3.852119 3.326707 2.152115 3.401590 4.951703 15 H 3.410206 3.219508 2.116461 2.949748 4.434700 16 C 2.503501 1.490881 2.519211 2.905944 3.483434 17 H 3.382182 2.150155 3.251790 3.813437 4.305205 18 H 3.030187 2.125344 3.298820 3.544142 3.872103 19 C 2.899615 2.838663 3.777724 3.389819 3.081196 20 C 3.400508 3.760114 2.824630 2.876514 3.906291 21 O 3.504989 3.410729 4.864598 4.283037 3.347497 22 O 4.295969 4.847465 3.383287 3.480216 4.738371 23 O 3.287735 3.697029 3.692346 3.263342 3.427908 6 7 8 9 10 6 H 0.000000 7 C 3.842007 0.000000 8 H 4.811094 1.093362 0.000000 9 C 3.352992 1.406850 2.233367 0.000000 10 H 4.038101 2.235229 2.699663 1.092181 0.000000 11 H 2.518577 3.677336 4.427477 2.563471 2.490116 12 H 4.302019 2.589605 2.530250 3.676732 4.405530 13 C 3.478275 3.138665 3.418945 2.750355 2.687024 14 H 4.316664 3.368083 3.479471 2.799449 2.306544 15 H 3.806326 4.221492 4.481927 3.821435 3.714228 16 C 4.005337 2.713131 2.672883 3.058078 3.299340 17 H 4.905157 2.646796 2.185904 3.149681 3.212652 18 H 4.595161 3.775749 3.643122 4.169200 4.376940 19 C 3.854351 1.488933 2.245555 2.331510 3.351834 20 C 3.032612 2.326596 3.342625 1.489821 2.249630 21 O 4.678701 2.503704 2.921489 3.539425 4.535127 22 O 3.301426 3.535173 4.525244 2.505109 2.926000 23 O 3.359296 2.357891 3.341593 2.361534 3.349703 11 12 13 14 15 11 H 0.000000 12 H 4.892774 0.000000 13 C 2.209273 3.512399 0.000000 14 H 2.474595 4.222172 1.122138 0.000000 15 H 2.620726 4.166532 1.126630 1.800915 0.000000 16 C 3.504072 2.205990 1.522109 2.178583 2.169098 17 H 4.115161 2.517634 2.176041 2.289394 2.934230 18 H 4.255277 2.557587 2.171731 2.864136 2.264673 19 C 4.461106 3.002267 4.347099 4.736589 5.351545 20 C 2.944461 4.481113 3.903340 4.096879 4.846914 21 O 5.614872 3.189032 5.347744 5.801141 6.303537 22 O 3.113513 5.633684 4.638198 4.763646 5.456248 23 O 4.084562 4.130869 4.674335 5.043228 5.624238 16 17 18 19 20 16 C 0.000000 17 H 1.122966 0.000000 18 H 1.125577 1.799002 0.000000 19 C 3.889669 3.988778 4.842739 0.000000 20 C 4.289105 4.545224 5.345977 2.279054 0.000000 21 O 4.643642 4.702191 5.459359 1.220589 3.406380 22 O 5.287898 5.602569 6.311609 3.405333 1.221027 23 O 4.645768 4.900410 5.639298 1.408893 1.409579 21 22 23 21 O 0.000000 22 O 4.435830 0.000000 23 O 2.235635 2.234429 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851725 0.710386 1.436017 2 6 0 -1.295556 1.367481 0.290214 3 6 0 -1.320218 -1.347189 0.304557 4 6 0 -0.841998 -0.688058 1.438826 5 1 0 -0.349833 1.268843 2.241251 6 1 0 -0.308803 -1.238712 2.228642 7 6 0 0.294340 0.714429 -1.024431 8 1 0 -0.094755 1.370355 -1.807889 9 6 0 0.263734 -0.692079 -1.029571 10 1 0 -0.166658 -1.328349 -1.805961 11 1 0 -1.172534 -2.432836 0.186274 12 1 0 -1.169519 2.459893 0.207044 13 6 0 -2.431141 -0.744765 -0.482464 14 1 0 -2.450089 -1.174371 -1.518936 15 1 0 -3.395709 -1.056486 0.009200 16 6 0 -2.376098 0.774900 -0.548835 17 1 0 -2.255916 1.104728 -1.615523 18 1 0 -3.357541 1.198516 -0.196356 19 6 0 1.484541 1.126362 -0.230295 20 6 0 1.443592 -1.152277 -0.244894 21 8 0 2.004542 2.194708 0.049123 22 8 0 1.930536 -2.240404 0.019255 23 8 0 2.127989 -0.027645 0.258810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578824 0.8563138 0.6504420 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5427492082 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999795 -0.001206 0.009024 0.018085 Ang= -2.32 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) = -0.510521748159E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 -0.001802187 -0.000085234 -0.001681575 2 6 0.002739463 -0.000411896 0.002417178 3 6 -0.001748419 -0.001801580 0.004408262 4 6 0.000505780 0.001397300 -0.005160284 5 1 0.000618324 0.000092658 0.000230572 6 1 0.001149102 0.000115673 0.000308114 7 6 0.000553745 -0.001089185 -0.000768087 8 1 0.000889376 -0.000084154 0.000641583 9 6 -0.002292621 0.000683930 0.000138543 10 1 0.000724836 -0.000069239 -0.000176530 11 1 -0.000234932 -0.000023672 0.000679585 12 1 -0.001516556 0.000271253 -0.001047530 13 6 0.000766842 0.000088026 -0.000346188 14 1 -0.000434274 -0.000204507 -0.000095678 15 1 0.000071153 0.000089188 -0.000154483 16 6 -0.000408233 0.000005485 -0.000408927 17 1 0.000388671 -0.000233369 -0.000034544 18 1 0.000026695 0.000304719 0.000437553 19 6 -0.000382831 0.000421680 0.000257623 20 6 -0.000377548 0.000680100 0.000426979 21 8 0.000694232 0.000359791 0.000605816 22 8 0.001125775 -0.000648525 0.000374208 23 8 -0.001056391 0.000141557 -0.001052192 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160284 RMS 0.001189786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004845696 RMS 0.000517392 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 6 7 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07176 0.00032 0.00243 0.00816 0.00937 Eigenvalues --- 0.01130 0.01328 0.01634 0.01665 0.01989 Eigenvalues --- 0.02129 0.02475 0.02706 0.02879 0.03431 Eigenvalues --- 0.03547 0.03712 0.03773 0.03849 0.04026 Eigenvalues --- 0.04314 0.04365 0.04456 0.04840 0.05308 Eigenvalues --- 0.06380 0.06877 0.06949 0.07988 0.08218 Eigenvalues --- 0.08480 0.09713 0.09958 0.10272 0.10424 Eigenvalues --- 0.12583 0.13234 0.15313 0.16687 0.26307 Eigenvalues --- 0.28623 0.29594 0.31049 0.31724 0.32256 Eigenvalues --- 0.32363 0.32732 0.33105 0.33415 0.33970 Eigenvalues --- 0.35775 0.36396 0.36570 0.39005 0.40418 Eigenvalues --- 0.41528 0.45076 0.49809 0.55616 0.66857 Eigenvalues --- 0.89438 1.13191 1.15612 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56700 0.54482 -0.17726 0.14639 -0.13653 D6 D73 D34 D65 D54 1 -0.12551 0.12016 0.11923 -0.11840 -0.11782 RFO step: Lambda0=3.704126890D-05 Lambda=-1.00750198D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02710648 RMS(Int)= 0.00050866 Iteration 2 RMS(Cart)= 0.00062692 RMS(Int)= 0.00014727 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00014727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.00133 0.00000 -0.00068 -0.00073 2.63245 R2 2.64275 -0.00006 0.00000 -0.00078 -0.00087 2.64188 R3 2.08056 -0.00011 0.00000 -0.00148 -0.00148 2.07909 R4 4.08921 -0.00030 0.00000 -0.03813 -0.03817 4.05104 R5 2.08399 -0.00008 0.00000 -0.00105 -0.00105 2.08294 R6 2.81736 -0.00009 0.00000 0.00167 0.00169 2.81905 R7 2.63867 -0.00485 0.00000 -0.01396 -0.01399 2.62468 R8 4.10465 0.00011 0.00000 -0.00489 -0.00484 4.09981 R9 2.08250 -0.00007 0.00000 0.00044 0.00044 2.08294 R10 2.81339 0.00074 0.00000 0.00454 0.00457 2.81796 R11 2.07984 -0.00023 0.00000 -0.00025 -0.00025 2.07958 R12 2.06616 -0.00013 0.00000 -0.00170 -0.00170 2.06445 R13 2.65856 0.00065 0.00000 0.00156 0.00157 2.66013 R14 2.81368 0.00041 0.00000 0.00793 0.00795 2.82162 R15 2.06392 0.00033 0.00000 0.00101 0.00101 2.06494 R16 2.81535 -0.00018 0.00000 -0.00393 -0.00396 2.81140 R17 2.12053 0.00004 0.00000 -0.00046 -0.00046 2.12008 R18 2.12902 0.00003 0.00000 -0.00056 -0.00056 2.12847 R19 2.87637 -0.00006 0.00000 0.00122 0.00129 2.87766 R20 2.12210 0.00004 0.00000 -0.00074 -0.00074 2.12135 R21 2.12703 0.00003 0.00000 0.00056 0.00056 2.12759 R22 2.30658 -0.00042 0.00000 -0.00048 -0.00048 2.30610 R23 2.66242 0.00013 0.00000 -0.00170 -0.00168 2.66075 R24 2.30741 -0.00095 0.00000 -0.00120 -0.00120 2.30621 R25 2.66372 -0.00031 0.00000 -0.00364 -0.00364 2.66008 A1 2.06624 -0.00002 0.00000 -0.00552 -0.00562 2.06063 A2 2.10297 0.00021 0.00000 0.00740 0.00721 2.11018 A3 2.09738 -0.00010 0.00000 0.00385 0.00363 2.10101 A4 1.69434 -0.00053 0.00000 -0.00868 -0.00857 1.68577 A5 2.08603 0.00038 0.00000 0.01066 0.01018 2.09621 A6 2.10156 -0.00022 0.00000 -0.00676 -0.00681 2.09475 A7 1.74077 -0.00050 0.00000 -0.03594 -0.03579 1.70499 A8 1.64150 0.00034 0.00000 0.02056 0.02039 1.66189 A9 2.01985 0.00012 0.00000 0.00584 0.00610 2.02596 A10 1.67782 0.00008 0.00000 0.00540 0.00547 1.68329 A11 2.10172 -0.00012 0.00000 -0.00980 -0.00989 2.09183 A12 2.08745 -0.00007 0.00000 0.00079 0.00078 2.08823 A13 1.70467 -0.00008 0.00000 0.00413 0.00424 1.70891 A14 1.66836 0.00018 0.00000 -0.00874 -0.00891 1.65946 A15 2.02851 0.00013 0.00000 0.00866 0.00878 2.03728 A16 2.05785 0.00091 0.00000 0.00883 0.00871 2.06656 A17 2.10031 -0.00032 0.00000 -0.00056 -0.00081 2.09950 A18 2.10911 -0.00051 0.00000 -0.00201 -0.00227 2.10684 A19 1.56361 -0.00065 0.00000 -0.01080 -0.01081 1.55280 A20 1.86289 0.00020 0.00000 0.01282 0.01270 1.87559 A21 1.75157 0.00026 0.00000 0.00467 0.00493 1.75650 A22 2.20113 0.00053 0.00000 0.00930 0.00926 2.21039 A23 2.09518 0.00040 0.00000 0.00147 0.00156 2.09674 A24 1.87123 -0.00077 0.00000 -0.01318 -0.01327 1.85796 A25 1.89141 -0.00060 0.00000 -0.01045 -0.01050 1.88091 A26 1.54434 0.00010 0.00000 -0.00094 -0.00095 1.54340 A27 1.73234 -0.00014 0.00000 -0.01719 -0.01696 1.71538 A28 2.20632 -0.00001 0.00000 -0.00504 -0.00523 2.20109 A29 1.86468 0.00039 0.00000 0.01191 0.01163 1.87631 A30 2.10195 -0.00008 0.00000 0.00671 0.00673 2.10868 A31 1.92406 0.00002 0.00000 0.00131 0.00143 1.92549 A32 1.87151 -0.00002 0.00000 -0.00074 -0.00063 1.87088 A33 1.98238 -0.00004 0.00000 -0.00297 -0.00334 1.97904 A34 1.85741 0.00007 0.00000 0.00228 0.00222 1.85963 A35 1.92044 0.00006 0.00000 0.00004 0.00015 1.92059 A36 1.90311 -0.00009 0.00000 0.00039 0.00050 1.90361 A37 1.98068 -0.00039 0.00000 0.00348 0.00307 1.98375 A38 1.91801 0.00014 0.00000 0.00082 0.00093 1.91893 A39 1.88192 0.00015 0.00000 -0.00361 -0.00349 1.87843 A40 1.91615 0.00022 0.00000 0.00207 0.00217 1.91833 A41 1.90770 -0.00006 0.00000 -0.00502 -0.00490 1.90280 A42 1.85484 -0.00004 0.00000 0.00203 0.00197 1.85681 A43 2.35294 -0.00018 0.00000 -0.00407 -0.00390 2.34904 A44 1.90035 0.00043 0.00000 0.00612 0.00561 1.90596 A45 2.02961 -0.00024 0.00000 -0.00160 -0.00143 2.02818 A46 2.35328 -0.00034 0.00000 0.00113 0.00136 2.35463 A47 1.90316 0.00011 0.00000 -0.00327 -0.00381 1.89935 A48 2.02648 0.00024 0.00000 0.00245 0.00268 2.02916 A49 1.88358 -0.00011 0.00000 0.00231 0.00161 1.88519 D1 -1.14041 -0.00033 0.00000 -0.01460 -0.01447 -1.15488 D2 -2.98066 0.00048 0.00000 0.03030 0.03047 -2.95018 D3 0.58645 -0.00030 0.00000 0.00286 0.00282 0.58927 D4 1.80681 0.00013 0.00000 0.01896 0.01907 1.82588 D5 -0.03344 0.00094 0.00000 0.06387 0.06402 0.03057 D6 -2.74952 0.00016 0.00000 0.03642 0.03637 -2.71316 D7 -0.03553 0.00034 0.00000 0.02004 0.02005 -0.01548 D8 2.91694 0.00073 0.00000 0.05664 0.05662 2.97356 D9 -2.98339 -0.00016 0.00000 -0.01383 -0.01373 -2.99712 D10 -0.03091 0.00024 0.00000 0.02278 0.02284 -0.00807 D11 -3.03165 -0.00016 0.00000 0.02566 0.02557 -3.00608 D12 1.02046 -0.00054 0.00000 0.01691 0.01692 1.03738 D13 -0.92838 0.00013 0.00000 0.02538 0.02538 -0.90299 D14 -0.90803 -0.00004 0.00000 0.02534 0.02555 -0.88248 D15 -3.13910 -0.00042 0.00000 0.01659 0.01690 -3.12220 D16 1.19525 0.00026 0.00000 0.02506 0.02536 1.22061 D17 1.13371 0.00008 0.00000 0.03006 0.03010 1.16381 D18 -1.09737 -0.00030 0.00000 0.02130 0.02145 -1.07592 D19 -3.04620 0.00037 0.00000 0.02978 0.02991 -3.01629 D20 -0.49279 0.00042 0.00000 -0.03831 -0.03831 -0.53110 D21 -2.64566 0.00030 0.00000 -0.04413 -0.04409 -2.68975 D22 1.62288 0.00019 0.00000 -0.04498 -0.04499 1.57789 D23 1.26389 -0.00004 0.00000 -0.03717 -0.03727 1.22661 D24 -0.88898 -0.00015 0.00000 -0.04300 -0.04305 -0.93204 D25 -2.90363 -0.00026 0.00000 -0.04384 -0.04395 -2.94758 D26 3.05893 -0.00040 0.00000 -0.06604 -0.06600 2.99293 D27 0.90606 -0.00051 0.00000 -0.07186 -0.07178 0.83428 D28 -1.10858 -0.00062 0.00000 -0.07271 -0.07268 -1.18126 D29 1.16388 0.00013 0.00000 -0.01643 -0.01659 1.14730 D30 -1.78759 -0.00029 0.00000 -0.05341 -0.05349 -1.84108 D31 2.95522 0.00005 0.00000 -0.01054 -0.01061 2.94461 D32 0.00374 -0.00037 0.00000 -0.04751 -0.04751 -0.04377 D33 -0.58151 -0.00011 0.00000 -0.00960 -0.00959 -0.59111 D34 2.75019 -0.00053 0.00000 -0.04657 -0.04649 2.70370 D35 -0.99220 0.00010 0.00000 0.01950 0.01935 -0.97285 D36 3.05539 0.00021 0.00000 0.02767 0.02764 3.08304 D37 0.95048 0.00028 0.00000 0.02216 0.02201 0.97248 D38 -3.11960 0.00022 0.00000 0.02751 0.02740 -3.09220 D39 0.92799 0.00033 0.00000 0.03569 0.03569 0.96368 D40 -1.17693 0.00040 0.00000 0.03017 0.03006 -1.14687 D41 1.11344 0.00007 0.00000 0.01966 0.01947 1.13291 D42 -1.12215 0.00018 0.00000 0.02784 0.02776 -1.09439 D43 3.05612 0.00025 0.00000 0.02232 0.02212 3.07824 D44 2.79014 -0.00007 0.00000 -0.02941 -0.02945 2.76069 D45 -1.47796 0.00002 0.00000 -0.02644 -0.02642 -1.50438 D46 0.62576 -0.00013 0.00000 -0.02829 -0.02829 0.59747 D47 1.03933 -0.00025 0.00000 -0.03067 -0.03069 1.00864 D48 3.05441 -0.00017 0.00000 -0.02770 -0.02766 3.02676 D49 -1.12505 -0.00031 0.00000 -0.02956 -0.02952 -1.15458 D50 -0.73049 -0.00028 0.00000 -0.03251 -0.03253 -0.76302 D51 1.28459 -0.00019 0.00000 -0.02953 -0.02950 1.25510 D52 -2.89488 -0.00034 0.00000 -0.03139 -0.03136 -2.92624 D53 -0.01968 -0.00011 0.00000 -0.01694 -0.01693 -0.03661 D54 1.76301 -0.00047 0.00000 -0.02934 -0.02932 1.73368 D55 -1.87174 0.00013 0.00000 0.00163 0.00161 -1.87013 D56 -1.80215 0.00034 0.00000 -0.01738 -0.01736 -1.81951 D57 -0.01946 -0.00003 0.00000 -0.02978 -0.02975 -0.04921 D58 2.62897 0.00058 0.00000 0.00119 0.00118 2.63016 D59 1.84504 -0.00004 0.00000 -0.01176 -0.01167 1.83337 D60 -2.65546 -0.00041 0.00000 -0.02416 -0.02406 -2.67952 D61 -0.00703 0.00020 0.00000 0.00682 0.00687 -0.00015 D62 -1.25470 0.00051 0.00000 0.06436 0.06421 -1.19050 D63 1.91451 0.00027 0.00000 0.04283 0.04272 1.95723 D64 0.41352 -0.00001 0.00000 0.05477 0.05477 0.46829 D65 -2.70045 -0.00024 0.00000 0.03323 0.03329 -2.66716 D66 3.08612 0.00042 0.00000 0.05263 0.05259 3.13872 D67 -0.02785 0.00019 0.00000 0.03109 0.03111 0.00326 D68 1.24468 -0.00010 0.00000 -0.04372 -0.04367 1.20100 D69 -1.92402 0.00007 0.00000 -0.02815 -0.02800 -1.95202 D70 -3.07475 -0.00069 0.00000 -0.05828 -0.05841 -3.13315 D71 0.03975 -0.00052 0.00000 -0.04271 -0.04274 -0.00299 D72 -0.39082 -0.00012 0.00000 -0.03366 -0.03362 -0.42444 D73 2.72367 0.00006 0.00000 -0.01809 -0.01795 2.70572 D74 -0.09330 0.00013 0.00000 0.04724 0.04724 -0.04606 D75 2.06059 0.00019 0.00000 0.05237 0.05234 2.11292 D76 -2.19445 0.00024 0.00000 0.05311 0.05313 -2.14131 D77 -2.25964 0.00009 0.00000 0.04766 0.04770 -2.21194 D78 -0.10575 0.00015 0.00000 0.05279 0.05279 -0.05296 D79 1.92239 0.00020 0.00000 0.05353 0.05359 1.97598 D80 1.99251 0.00002 0.00000 0.04466 0.04464 2.03715 D81 -2.13679 0.00009 0.00000 0.04979 0.04974 -2.08705 D82 -0.10864 0.00013 0.00000 0.05053 0.05053 -0.05811 D83 0.05271 -0.00051 0.00000 -0.05765 -0.05786 -0.00515 D84 -3.06702 -0.00069 0.00000 -0.07461 -0.07484 3.14132 D85 -0.05721 0.00065 0.00000 0.06236 0.06224 0.00503 D86 3.06298 0.00077 0.00000 0.07466 0.07461 3.13759 Item Value Threshold Converged? Maximum Force 0.004846 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.121226 0.001800 NO RMS Displacement 0.027083 0.001200 NO Predicted change in Energy=-5.535610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912214 -0.696402 1.406251 2 6 0 1.309158 -1.358459 0.246656 3 6 0 1.255285 1.355083 0.221070 4 6 0 0.876426 0.701020 1.386303 5 1 0 0.492949 -1.251607 2.258551 6 1 0 0.421413 1.256601 2.220163 7 6 0 -0.366841 -0.774733 -0.955770 8 1 0 -0.016580 -1.452315 -1.737863 9 6 0 -0.380508 0.631947 -1.006978 10 1 0 -0.000864 1.250379 -1.823951 11 1 0 1.062423 2.434660 0.110353 12 1 0 1.179173 -2.449656 0.161011 13 6 0 2.329581 0.774479 -0.634772 14 1 0 2.247723 1.166866 -1.682619 15 1 0 3.313713 1.143572 -0.229945 16 6 0 2.336217 -0.748250 -0.646757 17 1 0 2.201990 -1.122910 -1.696414 18 1 0 3.345099 -1.113517 -0.305682 19 6 0 -1.497207 -1.176564 -0.066800 20 6 0 -1.509032 1.099692 -0.157874 21 8 0 -1.944197 -2.243658 0.321437 22 8 0 -1.969087 2.190215 0.139565 23 8 0 -2.161192 -0.021583 0.388857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393034 0.000000 3 C 2.393939 2.714197 0.000000 4 C 1.398023 2.393221 1.388921 0.000000 5 H 1.100205 2.173784 3.395190 2.172699 0.000000 6 H 2.171995 3.394313 2.168274 1.100468 2.509522 7 C 2.687241 2.143720 2.924443 3.034611 3.361325 8 H 3.364449 2.388452 3.651924 3.898041 4.033761 9 C 3.042913 2.896254 2.169527 2.704154 3.869675 10 H 3.880447 3.579050 2.402287 3.373005 4.813585 11 H 3.391971 3.803578 1.102243 2.160591 4.304372 12 H 2.166977 1.102244 3.805975 3.394076 2.511155 13 C 2.887593 2.523410 1.491200 2.490341 3.981150 14 H 3.846618 3.313649 2.155085 3.393486 4.945813 15 H 3.439454 3.241227 2.117847 2.957783 4.459396 16 C 2.499063 1.491775 2.519037 2.892180 3.477329 17 H 3.387028 2.151314 3.273140 3.819291 4.310352 18 H 3.003935 2.123706 3.277007 3.499957 3.837853 19 C 2.864567 2.829668 3.750776 3.357225 3.061635 20 C 3.396303 3.761429 2.801834 2.869466 3.921179 21 O 3.424895 3.372461 4.816399 4.214378 3.267454 22 O 4.270709 4.832333 3.331766 3.445142 4.732638 23 O 3.307007 3.721664 3.687232 3.277831 3.471769 6 7 8 9 10 6 H 0.000000 7 C 3.851521 0.000000 8 H 4.816226 1.092460 0.000000 9 C 3.383447 1.407678 2.238479 0.000000 10 H 4.066105 2.233552 2.704111 1.092717 0.000000 11 H 2.500003 3.671459 4.437198 2.565200 2.504921 12 H 4.307046 2.538253 2.455654 3.645968 4.361516 13 C 3.467593 3.126306 3.417585 2.739240 2.659248 14 H 4.309891 3.336774 3.462691 2.765905 2.254571 15 H 3.792256 4.213455 4.483671 3.809569 3.679495 16 C 3.988124 2.720794 2.687355 3.068436 3.292757 17 H 4.916513 2.696048 2.243274 3.197521 3.240576 18 H 4.532691 3.783634 3.669715 4.173561 4.369051 19 C 3.851181 1.493138 2.249610 2.324148 3.349130 20 C 3.066969 2.335531 3.352092 1.487726 2.252352 21 O 4.631748 2.505405 2.929616 3.532551 4.537348 22 O 3.303788 3.543708 4.539278 2.503267 2.934721 23 O 3.414277 2.365365 3.342049 2.355056 3.343863 11 12 13 14 15 11 H 0.000000 12 H 4.885974 0.000000 13 C 2.217454 3.514506 0.000000 14 H 2.495393 4.197619 1.121896 0.000000 15 H 2.617445 4.197666 1.126336 1.801982 0.000000 16 C 3.510937 2.210435 1.522790 2.179108 2.169844 17 H 4.149617 2.501287 2.177946 2.290275 2.919487 18 H 4.239487 2.587335 2.168895 2.881030 2.258578 19 C 4.429901 2.972486 4.332835 4.703938 5.343651 20 C 2.909719 4.463856 3.881771 4.054943 4.823483 21 O 5.565158 3.134264 5.318709 5.763689 6.278772 22 O 3.041490 5.607175 4.591563 4.706282 5.398146 23 O 4.062312 4.135879 4.674245 5.014175 5.631615 16 17 18 19 20 16 C 0.000000 17 H 1.122572 0.000000 18 H 1.125875 1.800256 0.000000 19 C 3.900634 4.042595 4.848604 0.000000 20 C 4.294163 4.591160 5.336921 2.278108 0.000000 21 O 4.636334 4.745384 5.444920 1.220336 3.405452 22 O 5.271482 5.634315 6.273234 3.405945 1.220394 23 O 4.671962 4.959701 5.656319 1.408006 1.407652 21 22 23 21 O 0.000000 22 O 4.437672 0.000000 23 O 2.233663 2.234077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831673 0.739297 1.414099 2 6 0 -1.300304 1.367471 0.262436 3 6 0 -1.287518 -1.345856 0.329993 4 6 0 -0.817545 -0.658384 1.441572 5 1 0 -0.345029 1.316477 2.214406 6 1 0 -0.312574 -1.192409 2.260628 7 6 0 0.277564 0.714255 -1.033395 8 1 0 -0.117498 1.370209 -1.812574 9 6 0 0.267277 -0.693384 -1.035197 10 1 0 -0.178255 -1.333193 -1.800819 11 1 0 -1.118585 -2.431722 0.244576 12 1 0 -1.161001 2.452699 0.128960 13 6 0 -2.411345 -0.777116 -0.468272 14 1 0 -2.409708 -1.206836 -1.504606 15 1 0 -3.369494 -1.115296 0.017751 16 6 0 -2.396857 0.744181 -0.534102 17 1 0 -2.332054 1.079993 -1.603307 18 1 0 -3.373623 1.138032 -0.136103 19 6 0 1.473832 1.127421 -0.241120 20 6 0 1.446340 -1.150498 -0.251495 21 8 0 1.962584 2.199593 0.076350 22 8 0 1.910566 -2.237704 0.051552 23 8 0 2.151749 -0.022173 0.207595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2602595 0.8641156 0.6540425 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.1535812426 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.004626 -0.002166 -0.003243 Ang= 0.69 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) = -0.513141437936E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.000793876 0.001600142 0.001029314 2 6 0.000343200 -0.000277910 -0.001337250 3 6 0.001094717 0.001310675 -0.004112430 4 6 -0.000077723 -0.002857820 0.005070595 5 1 -0.000496656 -0.000150254 -0.000151555 6 1 -0.000677532 -0.000070638 0.000106444 7 6 -0.003336081 0.000002420 0.002253757 8 1 0.000304062 0.000267414 -0.000642025 9 6 0.002778152 0.002693885 -0.000927859 10 1 -0.000502334 0.000010710 -0.000255244 11 1 0.000504831 0.000148343 -0.000483990 12 1 0.000383148 -0.000314531 0.000545035 13 6 -0.000697729 0.000369341 0.000553529 14 1 -0.000248392 -0.000006402 -0.000008841 15 1 0.000075648 0.000051074 -0.000280780 16 6 -0.000036885 -0.000326907 -0.000110672 17 1 -0.000029534 -0.000027841 -0.000028589 18 1 -0.000083786 -0.000077876 0.000198096 19 6 0.000809779 -0.000956527 -0.000872076 20 6 0.000129165 -0.000696734 -0.001751229 21 8 -0.000351710 -0.000480501 -0.000062896 22 8 -0.000144796 0.000696942 0.000096244 23 8 -0.000533420 -0.000907004 0.001172424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005070595 RMS 0.001234858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035771 RMS 0.000551534 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 6 7 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07037 -0.00026 0.00098 0.00827 0.01121 Eigenvalues --- 0.01253 0.01339 0.01615 0.01686 0.02011 Eigenvalues --- 0.02136 0.02453 0.02709 0.02875 0.03421 Eigenvalues --- 0.03556 0.03715 0.03779 0.03872 0.03994 Eigenvalues --- 0.04305 0.04356 0.04474 0.04827 0.05338 Eigenvalues --- 0.06355 0.06880 0.06962 0.08002 0.08219 Eigenvalues --- 0.08490 0.09800 0.10143 0.10301 0.10468 Eigenvalues --- 0.12589 0.13248 0.15289 0.16678 0.26599 Eigenvalues --- 0.28609 0.29593 0.31138 0.31762 0.32256 Eigenvalues --- 0.32363 0.32731 0.33119 0.33443 0.34007 Eigenvalues --- 0.35828 0.36399 0.36576 0.39054 0.40612 Eigenvalues --- 0.41585 0.45210 0.49868 0.55841 0.66873 Eigenvalues --- 0.89514 1.13210 1.15619 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56739 0.54412 -0.18264 0.14472 -0.13313 D6 D34 D33 D73 D20 1 -0.12500 0.12317 0.12272 0.12056 0.11958 RFO step: Lambda0=1.188910396D-05 Lambda=-9.12267801D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07687705 RMS(Int)= 0.00798131 Iteration 2 RMS(Cart)= 0.00730560 RMS(Int)= 0.00109416 Iteration 3 RMS(Cart)= 0.00007591 RMS(Int)= 0.00109157 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00109157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00136 0.00000 0.00291 0.00303 2.63548 R2 2.64188 -0.00092 0.00000 -0.00187 -0.00222 2.63966 R3 2.07909 0.00015 0.00000 0.00024 0.00024 2.07933 R4 4.05104 0.00102 0.00000 0.05848 0.05893 4.10997 R5 2.08294 0.00022 0.00000 0.00333 0.00333 2.08627 R6 2.81905 -0.00020 0.00000 -0.00647 -0.00608 2.81297 R7 2.62468 0.00504 0.00000 0.02191 0.02146 2.64614 R8 4.09981 0.00015 0.00000 0.02823 0.02766 4.12747 R9 2.08294 0.00011 0.00000 0.00089 0.00089 2.08383 R10 2.81796 -0.00087 0.00000 -0.00760 -0.00753 2.81043 R11 2.07958 0.00033 0.00000 0.00120 0.00120 2.08078 R12 2.06445 0.00039 0.00000 0.00883 0.00883 2.07329 R13 2.66013 0.00114 0.00000 0.00551 0.00467 2.66479 R14 2.82162 -0.00059 0.00000 -0.01866 -0.01884 2.80278 R15 2.06494 0.00002 0.00000 0.00194 0.00194 2.06688 R16 2.81140 -0.00025 0.00000 0.00057 0.00035 2.81174 R17 2.12008 0.00002 0.00000 0.00323 0.00323 2.12331 R18 2.12847 -0.00002 0.00000 -0.00182 -0.00182 2.12665 R19 2.87766 0.00022 0.00000 -0.00066 -0.00014 2.87752 R20 2.12135 0.00004 0.00000 -0.00213 -0.00213 2.11923 R21 2.12759 0.00001 0.00000 0.00282 0.00282 2.13042 R22 2.30610 0.00053 0.00000 0.00151 0.00151 2.30761 R23 2.66075 0.00027 0.00000 -0.00003 0.00053 2.66128 R24 2.30621 0.00070 0.00000 0.00267 0.00267 2.30888 R25 2.66008 0.00167 0.00000 0.00848 0.00901 2.66909 A1 2.06063 0.00030 0.00000 -0.00488 -0.00589 2.05474 A2 2.11018 -0.00030 0.00000 -0.00678 -0.00718 2.10300 A3 2.10101 -0.00002 0.00000 0.00264 0.00224 2.10325 A4 1.68577 0.00062 0.00000 -0.01046 -0.00909 1.67668 A5 2.09621 -0.00025 0.00000 -0.00168 -0.00223 2.09399 A6 2.09475 0.00020 0.00000 -0.01561 -0.01706 2.07770 A7 1.70499 0.00016 0.00000 0.01677 0.01686 1.72185 A8 1.66189 -0.00056 0.00000 0.04433 0.04288 1.70476 A9 2.02596 -0.00004 0.00000 -0.00182 -0.00121 2.02474 A10 1.68329 0.00057 0.00000 0.03818 0.03957 1.72286 A11 2.09183 0.00028 0.00000 0.00855 0.00840 2.10023 A12 2.08823 -0.00013 0.00000 0.02505 0.02404 2.11228 A13 1.70891 -0.00011 0.00000 -0.01969 -0.02001 1.68890 A14 1.65946 -0.00044 0.00000 -0.07116 -0.07324 1.58622 A15 2.03728 -0.00017 0.00000 -0.01406 -0.01435 2.02293 A16 2.06656 -0.00083 0.00000 0.00022 -0.00120 2.06536 A17 2.09950 0.00020 0.00000 0.00085 0.00086 2.10036 A18 2.10684 0.00059 0.00000 -0.00839 -0.00831 2.09852 A19 1.55280 0.00010 0.00000 -0.04030 -0.03979 1.51301 A20 1.87559 -0.00021 0.00000 0.00517 0.00289 1.87848 A21 1.75650 0.00002 0.00000 0.04399 0.04429 1.80079 A22 2.21039 -0.00069 0.00000 -0.01693 -0.01794 2.19245 A23 2.09674 -0.00037 0.00000 -0.00888 -0.00811 2.08863 A24 1.85796 0.00106 0.00000 0.02402 0.02421 1.88217 A25 1.88091 0.00004 0.00000 -0.01569 -0.01694 1.86397 A26 1.54340 -0.00002 0.00000 0.04972 0.05014 1.59353 A27 1.71538 0.00066 0.00000 0.03239 0.03332 1.74870 A28 2.20109 0.00034 0.00000 0.00044 -0.00085 2.20024 A29 1.87631 -0.00089 0.00000 -0.02105 -0.02073 1.85558 A30 2.10868 0.00028 0.00000 -0.01116 -0.01275 2.09593 A31 1.92549 -0.00019 0.00000 -0.01537 -0.01347 1.91202 A32 1.87088 0.00010 0.00000 0.02445 0.02618 1.89706 A33 1.97904 0.00014 0.00000 0.00298 -0.00303 1.97601 A34 1.85963 0.00000 0.00000 -0.00972 -0.01051 1.84912 A35 1.92059 0.00007 0.00000 -0.00149 0.00001 1.92060 A36 1.90361 -0.00013 0.00000 -0.00085 0.00094 1.90455 A37 1.98375 0.00028 0.00000 0.00341 -0.00241 1.98134 A38 1.91893 -0.00012 0.00000 0.01115 0.01294 1.93188 A39 1.87843 -0.00019 0.00000 -0.02108 -0.01948 1.85895 A40 1.91833 -0.00007 0.00000 0.00610 0.00783 1.92616 A41 1.90280 0.00000 0.00000 -0.00682 -0.00539 1.89741 A42 1.85681 0.00009 0.00000 0.00671 0.00595 1.86276 A43 2.34904 0.00016 0.00000 0.00514 0.00542 2.35445 A44 1.90596 -0.00037 0.00000 -0.01055 -0.01118 1.89478 A45 2.02818 0.00020 0.00000 0.00548 0.00576 2.03394 A46 2.35463 -0.00033 0.00000 0.00552 0.00575 2.36038 A47 1.89935 0.00030 0.00000 0.00648 0.00568 1.90503 A48 2.02916 0.00003 0.00000 -0.01174 -0.01152 2.01764 A49 1.88519 -0.00011 0.00000 0.00116 0.00125 1.88644 D1 -1.15488 0.00018 0.00000 -0.01055 -0.01003 -1.16490 D2 -2.95018 -0.00033 0.00000 -0.02346 -0.02376 -2.97394 D3 0.58927 -0.00006 0.00000 0.03180 0.03091 0.62018 D4 1.82588 0.00002 0.00000 -0.07359 -0.07283 1.75305 D5 0.03057 -0.00049 0.00000 -0.08650 -0.08656 -0.05599 D6 -2.71316 -0.00021 0.00000 -0.03124 -0.03189 -2.74505 D7 -0.01548 0.00006 0.00000 0.02003 0.01994 0.00446 D8 2.97356 -0.00023 0.00000 -0.03467 -0.03487 2.93870 D9 -2.99712 0.00025 0.00000 0.08362 0.08366 -2.91346 D10 -0.00807 -0.00004 0.00000 0.02892 0.02885 0.02078 D11 -3.00608 -0.00019 0.00000 0.03917 0.03961 -2.96647 D12 1.03738 0.00055 0.00000 0.07175 0.07287 1.11026 D13 -0.90299 -0.00055 0.00000 0.02569 0.02595 -0.87704 D14 -0.88248 -0.00027 0.00000 0.03870 0.03884 -0.84364 D15 -3.12220 0.00048 0.00000 0.07128 0.07210 -3.05010 D16 1.22061 -0.00063 0.00000 0.02522 0.02518 1.24579 D17 1.16381 -0.00039 0.00000 0.04855 0.05048 1.21429 D18 -1.07592 0.00035 0.00000 0.08113 0.08374 -0.99217 D19 -3.01629 -0.00075 0.00000 0.03507 0.03682 -2.97947 D20 -0.53110 -0.00025 0.00000 -0.14765 -0.14748 -0.67858 D21 -2.68975 -0.00027 0.00000 -0.16670 -0.16612 -2.85587 D22 1.57789 -0.00021 0.00000 -0.16885 -0.16901 1.40888 D23 1.22661 0.00017 0.00000 -0.13623 -0.13628 1.09033 D24 -0.93204 0.00015 0.00000 -0.15529 -0.15493 -1.08697 D25 -2.94758 0.00022 0.00000 -0.15743 -0.15782 -3.10540 D26 2.99293 0.00006 0.00000 -0.09472 -0.09489 2.89804 D27 0.83428 0.00004 0.00000 -0.11378 -0.11353 0.72075 D28 -1.18126 0.00011 0.00000 -0.11592 -0.11643 -1.29769 D29 1.14730 -0.00022 0.00000 -0.01812 -0.01893 1.12836 D30 -1.84108 0.00011 0.00000 0.03597 0.03498 -1.80610 D31 2.94461 0.00007 0.00000 -0.01575 -0.01565 2.92896 D32 -0.04377 0.00040 0.00000 0.03835 0.03827 -0.00550 D33 -0.59111 -0.00002 0.00000 0.03707 0.03808 -0.55303 D34 2.70370 0.00031 0.00000 0.09117 0.09199 2.79569 D35 -0.97285 0.00046 0.00000 0.07655 0.07595 -0.89690 D36 3.08304 0.00010 0.00000 0.06035 0.06122 -3.13893 D37 0.97248 -0.00022 0.00000 0.06224 0.06161 1.03409 D38 -3.09220 0.00006 0.00000 0.06315 0.06272 -3.02949 D39 0.96368 -0.00030 0.00000 0.04695 0.04798 1.01166 D40 -1.14687 -0.00062 0.00000 0.04884 0.04837 -1.09850 D41 1.13291 0.00034 0.00000 0.09553 0.09235 1.22526 D42 -1.09439 -0.00002 0.00000 0.07933 0.07762 -1.01678 D43 3.07824 -0.00034 0.00000 0.08122 0.07801 -3.12694 D44 2.76069 0.00004 0.00000 -0.16239 -0.16315 2.59754 D45 -1.50438 0.00000 0.00000 -0.16826 -0.16825 -1.67263 D46 0.59747 -0.00001 0.00000 -0.15079 -0.15077 0.44671 D47 1.00864 -0.00034 0.00000 -0.16949 -0.16904 0.83960 D48 3.02676 -0.00038 0.00000 -0.17535 -0.17415 2.85261 D49 -1.15458 -0.00039 0.00000 -0.15788 -0.15666 -1.31124 D50 -0.76302 0.00005 0.00000 -0.10654 -0.10712 -0.87014 D51 1.25510 0.00002 0.00000 -0.11240 -0.11223 1.14287 D52 -2.92624 0.00001 0.00000 -0.09493 -0.09474 -3.02098 D53 -0.03661 -0.00022 0.00000 -0.07730 -0.07687 -0.11348 D54 1.73368 -0.00005 0.00000 -0.02389 -0.02450 1.70919 D55 -1.87013 -0.00062 0.00000 -0.09861 -0.09896 -1.96910 D56 -1.81951 0.00015 0.00000 -0.01957 -0.01848 -1.83799 D57 -0.04921 0.00032 0.00000 0.03385 0.03390 -0.01532 D58 2.63016 -0.00025 0.00000 -0.04087 -0.04057 2.58959 D59 1.83337 0.00016 0.00000 -0.01565 -0.01468 1.81869 D60 -2.67952 0.00033 0.00000 0.03777 0.03770 -2.64183 D61 -0.00015 -0.00023 0.00000 -0.03695 -0.03677 -0.03692 D62 -1.19050 -0.00004 0.00000 0.06881 0.06866 -1.12184 D63 1.95723 0.00015 0.00000 0.05505 0.05504 2.01228 D64 0.46829 0.00001 0.00000 0.04546 0.04583 0.51412 D65 -2.66716 0.00020 0.00000 0.03169 0.03221 -2.63495 D66 3.13872 -0.00016 0.00000 0.03811 0.03802 -3.10645 D67 0.00326 0.00003 0.00000 0.02434 0.02440 0.02766 D68 1.20100 0.00007 0.00000 0.01763 0.01819 1.21919 D69 -1.95202 0.00030 0.00000 0.04829 0.04901 -1.90301 D70 -3.13315 0.00013 0.00000 0.00752 0.00671 -3.12645 D71 -0.00299 0.00036 0.00000 0.03818 0.03752 0.03453 D72 -0.42444 -0.00036 0.00000 -0.05856 -0.05841 -0.48285 D73 2.70572 -0.00013 0.00000 -0.02790 -0.02760 2.67812 D74 -0.04606 -0.00004 0.00000 0.19172 0.19159 0.14553 D75 2.11292 -0.00005 0.00000 0.21351 0.21297 2.32590 D76 -2.14131 0.00002 0.00000 0.22111 0.22144 -1.91987 D77 -2.21194 0.00005 0.00000 0.21086 0.21138 -2.00056 D78 -0.05296 0.00004 0.00000 0.23266 0.23277 0.17981 D79 1.97598 0.00011 0.00000 0.24026 0.24124 2.21722 D80 2.03715 0.00009 0.00000 0.22393 0.22350 2.26065 D81 -2.08705 0.00008 0.00000 0.24573 0.24489 -1.84217 D82 -0.05811 0.00015 0.00000 0.25333 0.25335 0.19525 D83 -0.00515 0.00020 0.00000 -0.00047 -0.00046 -0.00561 D84 3.14132 0.00035 0.00000 -0.01141 -0.01126 3.13006 D85 0.00503 -0.00034 0.00000 -0.02252 -0.02249 -0.01746 D86 3.13759 -0.00016 0.00000 0.00180 0.00167 3.13926 Item Value Threshold Converged? Maximum Force 0.005036 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.418724 0.001800 NO RMS Displacement 0.079650 0.001200 NO Predicted change in Energy=-9.037814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.955871 -0.760569 1.418997 2 6 0 1.338147 -1.380982 0.229894 3 6 0 1.274675 1.328245 0.277074 4 6 0 0.926170 0.635754 1.443171 5 1 0 0.491182 -1.343260 2.228482 6 1 0 0.453801 1.167595 2.283668 7 6 0 -0.392279 -0.748604 -0.925929 8 1 0 -0.046306 -1.441002 -1.703485 9 6 0 -0.360847 0.658888 -1.006515 10 1 0 0.022934 1.247425 -1.844737 11 1 0 1.074035 2.409069 0.190200 12 1 0 1.223874 -2.473140 0.116030 13 6 0 2.276844 0.775060 -0.672379 14 1 0 2.026144 1.103424 -1.717280 15 1 0 3.281475 1.225498 -0.439385 16 6 0 2.385054 -0.742690 -0.614129 17 1 0 2.377205 -1.174431 -1.649108 18 1 0 3.377674 -1.017203 -0.155538 19 6 0 -1.534692 -1.128759 -0.059807 20 6 0 -1.527439 1.148585 -0.223482 21 8 0 -1.986427 -2.183792 0.357340 22 8 0 -1.997612 2.245423 0.038611 23 8 0 -2.201630 0.044328 0.343098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394638 0.000000 3 C 2.401826 2.710381 0.000000 4 C 1.396847 2.389349 1.400279 0.000000 5 H 1.100333 2.170974 3.399823 2.173114 0.000000 6 H 2.171992 3.390473 2.173951 1.101101 2.511740 7 C 2.704872 2.174903 2.922200 3.044239 3.329329 8 H 3.349216 2.378711 3.651894 3.893593 3.969738 9 C 3.103500 2.928542 2.184163 2.767292 3.898686 10 H 3.943902 3.597555 2.464846 3.464146 4.849950 11 H 3.401545 3.799450 1.102717 2.176338 4.309790 12 H 2.168513 1.104007 3.805133 3.393398 2.505178 13 C 2.911525 2.518684 1.487217 2.513817 4.011342 14 H 3.802129 3.230650 2.143058 3.378921 4.889930 15 H 3.578614 3.319367 2.133335 3.072340 4.637000 16 C 2.485254 1.488558 2.513156 2.874184 3.468123 17 H 3.406573 2.157070 3.345016 3.865806 4.315239 18 H 2.900026 2.107264 3.179761 3.361251 3.757885 19 C 2.919817 2.898405 3.747386 3.380576 3.063731 20 C 3.536868 3.849135 2.852135 3.010137 4.036862 21 O 3.436539 3.422505 4.793290 4.196676 3.216553 22 O 4.434469 4.930993 3.406750 3.621095 4.885518 23 O 3.431505 3.817636 3.706413 3.367948 3.568096 6 7 8 9 10 6 H 0.000000 7 C 3.832648 0.000000 8 H 4.790854 1.097135 0.000000 9 C 3.427497 1.410147 2.234780 0.000000 10 H 4.151595 2.236234 2.693025 1.093746 0.000000 11 H 2.511684 3.656053 4.434439 2.560107 2.568111 12 H 4.306579 2.582954 2.447305 3.685247 4.373724 13 C 3.495108 3.083839 3.372112 2.661307 2.584117 14 H 4.299298 3.147224 3.281668 2.529926 2.012419 15 H 3.926081 4.198843 4.447730 3.729503 3.548744 16 C 3.971921 2.794788 2.754242 3.107790 3.324840 17 H 4.965007 2.893848 2.438733 3.357217 3.383230 18 H 4.390000 3.857227 3.781453 4.184493 4.385911 19 C 3.836565 1.483169 2.239300 2.338771 3.355357 20 C 3.195540 2.319772 3.330184 1.487911 2.245415 21 O 4.571351 2.499570 2.926227 3.547314 4.545318 22 O 3.494485 3.531519 4.520202 2.507665 2.936938 23 O 3.475465 2.347961 3.322669 2.363815 3.344061 11 12 13 14 15 11 H 0.000000 12 H 4.885070 0.000000 13 C 2.204716 3.504446 0.000000 14 H 2.499939 4.098350 1.123607 0.000000 15 H 2.582635 4.268739 1.125373 1.795487 0.000000 16 C 3.507035 2.208151 1.522717 2.180343 2.169763 17 H 4.233529 2.476395 2.182793 2.305757 2.835629 18 H 4.143142 2.613878 2.165909 2.960191 2.262639 19 C 4.402748 3.073754 4.304367 4.517678 5.374204 20 C 2.920209 4.560907 3.848843 3.855051 4.814372 21 O 5.521661 3.232334 5.290615 5.586642 6.325253 22 O 3.079737 5.713913 4.575855 4.536290 5.397915 23 O 4.042939 4.257144 4.649934 4.820883 5.663204 16 17 18 19 20 16 C 0.000000 17 H 1.121447 0.000000 18 H 1.127367 1.804553 0.000000 19 C 3.977529 4.222665 4.914565 0.000000 20 C 4.363156 4.761832 5.362405 2.283229 0.000000 21 O 4.704293 4.907741 5.513397 1.221135 3.413614 22 O 5.344404 5.803690 6.290956 3.407211 1.221806 23 O 4.751142 5.140037 5.701238 1.408287 1.412420 21 22 23 21 O 0.000000 22 O 4.440682 0.000000 23 O 2.238534 2.231402 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.945196 0.839909 1.373962 2 6 0 -1.406629 1.343547 0.158049 3 6 0 -1.247374 -1.348340 0.431084 4 6 0 -0.866130 -0.547579 1.514697 5 1 0 -0.461704 1.504063 2.105992 6 1 0 -0.334952 -0.990382 2.371551 7 6 0 0.285735 0.666340 -1.028332 8 1 0 -0.121729 1.278276 -1.842711 9 6 0 0.299016 -0.743160 -0.987720 10 1 0 -0.104923 -1.413170 -1.752049 11 1 0 -1.014032 -2.426072 0.425735 12 1 0 -1.335879 2.424754 -0.053652 13 6 0 -2.313486 -0.909694 -0.508496 14 1 0 -2.103230 -1.319291 -1.533443 15 1 0 -3.289299 -1.368486 -0.186374 16 6 0 -2.471064 0.603456 -0.573422 17 1 0 -2.528987 0.944299 -1.640246 18 1 0 -3.448844 0.886411 -0.088820 19 6 0 1.455505 1.154168 -0.257973 20 6 0 1.518885 -1.127980 -0.227646 21 8 0 1.890476 2.254431 0.044340 22 8 0 2.038972 -2.183399 0.101614 23 8 0 2.181552 0.040918 0.207647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2539741 0.8440227 0.6436099 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 467.4469315508 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999534 0.022198 0.006867 -0.019802 Ang= 3.50 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) = -0.491358218630E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004557832 -0.000766786 -0.005485457 2 6 0.001436107 -0.002602045 0.004971438 3 6 -0.004588578 -0.003196542 0.006267278 4 6 0.000509575 0.008125791 -0.009663411 5 1 0.001517386 0.000100212 0.001272786 6 1 0.001697517 -0.000110896 0.000389205 7 6 0.008952221 -0.001117187 -0.009618175 8 1 0.000986086 0.001508188 0.001721390 9 6 -0.008675146 -0.005684145 0.001426775 10 1 0.000414321 0.000166174 0.001865113 11 1 0.000293734 -0.000332158 0.001501006 12 1 -0.001322981 0.001354305 -0.000378215 13 6 0.002975588 -0.001228954 -0.000373715 14 1 0.002433409 -0.000095778 -0.000504239 15 1 -0.000128268 -0.000048741 0.001153250 16 6 0.000297217 0.000462630 -0.000654461 17 1 -0.001012471 0.000540621 0.000046796 18 1 0.000390364 -0.000304294 -0.000991224 19 6 -0.001315499 0.001373669 0.004255147 20 6 -0.000405943 0.002340009 0.006214854 21 8 -0.000394005 0.001480929 -0.001045715 22 8 0.001271215 -0.002212833 -0.001991741 23 8 -0.000774015 0.000247830 -0.000378685 ------------------------------------------------------------------- Cartesian Forces: Max 0.009663411 RMS 0.003238799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010868383 RMS 0.001434829 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07035 -0.00077 0.00406 0.00840 0.01121 Eigenvalues --- 0.01289 0.01337 0.01620 0.01755 0.02012 Eigenvalues --- 0.02125 0.02458 0.02713 0.02881 0.03414 Eigenvalues --- 0.03527 0.03707 0.03780 0.03875 0.03988 Eigenvalues --- 0.04303 0.04353 0.04464 0.04826 0.05391 Eigenvalues --- 0.06349 0.06875 0.06954 0.07957 0.08219 Eigenvalues --- 0.08442 0.09762 0.09829 0.10241 0.10392 Eigenvalues --- 0.12617 0.13167 0.15267 0.16473 0.26501 Eigenvalues --- 0.28524 0.29494 0.31126 0.31730 0.32255 Eigenvalues --- 0.32363 0.32727 0.33117 0.33437 0.33944 Eigenvalues --- 0.35826 0.36386 0.36559 0.38988 0.40602 Eigenvalues --- 0.41625 0.45236 0.49810 0.55811 0.66862 Eigenvalues --- 0.89397 1.13217 1.15628 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56760 0.54559 -0.18510 0.14250 -0.13033 D34 D6 D33 D73 D65 1 0.12850 -0.12470 0.12435 0.11921 -0.11621 RFO step: Lambda0=9.149927201D-05 Lambda=-3.92554143D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11096788 RMS(Int)= 0.00454128 Iteration 2 RMS(Cart)= 0.00632490 RMS(Int)= 0.00179094 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00179092 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00179092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63548 -0.00281 0.00000 -0.00662 -0.00551 2.62997 R2 2.63966 0.00172 0.00000 0.00611 0.00680 2.64646 R3 2.07933 0.00024 0.00000 0.00076 0.00076 2.08009 R4 4.10997 -0.00193 0.00000 -0.03342 -0.03294 4.07703 R5 2.08627 -0.00116 0.00000 -0.00621 -0.00621 2.08006 R6 2.81297 0.00101 0.00000 0.00721 0.00710 2.82007 R7 2.64614 -0.01087 0.00000 -0.00891 -0.00933 2.63681 R8 4.12747 0.00074 0.00000 0.00048 -0.00004 4.12743 R9 2.08383 -0.00050 0.00000 -0.00120 -0.00120 2.08264 R10 2.81043 0.00385 0.00000 0.00900 0.00877 2.81920 R11 2.08078 -0.00048 0.00000 -0.00068 -0.00068 2.08010 R12 2.07329 -0.00186 0.00000 -0.01168 -0.01168 2.06161 R13 2.66479 -0.00320 0.00000 -0.01201 -0.01281 2.65199 R14 2.80278 0.00387 0.00000 0.02551 0.02535 2.82813 R15 2.06688 -0.00119 0.00000 -0.00440 -0.00440 2.06248 R16 2.81174 0.00119 0.00000 0.00223 0.00207 2.81382 R17 2.12331 -0.00010 0.00000 -0.00046 -0.00046 2.12285 R18 2.12665 0.00010 0.00000 -0.00026 -0.00026 2.12639 R19 2.87752 -0.00019 0.00000 0.00016 -0.00048 2.87704 R20 2.11923 -0.00024 0.00000 -0.00197 -0.00197 2.11726 R21 2.13042 0.00001 0.00000 0.00013 0.00013 2.13055 R22 2.30761 -0.00149 0.00000 -0.00114 -0.00114 2.30647 R23 2.66128 -0.00003 0.00000 -0.00049 -0.00004 2.66124 R24 2.30888 -0.00290 0.00000 -0.00180 -0.00180 2.30708 R25 2.66909 -0.00141 0.00000 -0.00933 -0.00888 2.66021 A1 2.05474 0.00015 0.00000 0.00438 0.00352 2.05825 A2 2.10300 0.00066 0.00000 0.01403 0.01317 2.11618 A3 2.10325 -0.00057 0.00000 -0.00281 -0.00406 2.09919 A4 1.67668 -0.00253 0.00000 -0.00017 -0.00220 1.67448 A5 2.09399 0.00104 0.00000 0.01325 0.01283 2.10681 A6 2.07770 -0.00075 0.00000 -0.01664 -0.01567 2.06203 A7 1.72185 -0.00030 0.00000 -0.02018 -0.01726 1.70459 A8 1.70476 0.00204 0.00000 0.00604 0.00437 1.70913 A9 2.02474 0.00009 0.00000 0.00955 0.00931 2.03405 A10 1.72286 -0.00229 0.00000 -0.07133 -0.07299 1.64986 A11 2.10023 -0.00098 0.00000 -0.01874 -0.01755 2.08267 A12 2.11228 0.00002 0.00000 -0.00614 -0.00489 2.10738 A13 1.68890 0.00084 0.00000 0.04484 0.04689 1.73579 A14 1.58622 0.00249 0.00000 0.05740 0.05455 1.64076 A15 2.02293 0.00069 0.00000 0.01669 0.01419 2.03712 A16 2.06536 0.00154 0.00000 0.00885 0.00679 2.07216 A17 2.10036 -0.00082 0.00000 -0.00687 -0.00651 2.09386 A18 2.09852 -0.00059 0.00000 0.00597 0.00659 2.10511 A19 1.51301 -0.00012 0.00000 0.05611 0.05955 1.57256 A20 1.87848 0.00101 0.00000 0.02650 0.01693 1.89541 A21 1.80079 -0.00056 0.00000 -0.09513 -0.09245 1.70834 A22 2.19245 0.00102 0.00000 0.00940 0.00855 2.20099 A23 2.08863 0.00158 0.00000 0.02263 0.02364 2.11228 A24 1.88217 -0.00260 0.00000 -0.02838 -0.02807 1.85410 A25 1.86397 -0.00019 0.00000 0.00520 -0.00343 1.86054 A26 1.59353 -0.00024 0.00000 -0.07214 -0.06992 1.52361 A27 1.74870 -0.00126 0.00000 0.03034 0.03417 1.78287 A28 2.20024 -0.00099 0.00000 -0.00182 -0.00136 2.19888 A29 1.85558 0.00213 0.00000 0.02825 0.02767 1.88325 A30 2.09593 -0.00032 0.00000 -0.00241 -0.00279 2.09314 A31 1.91202 0.00131 0.00000 0.01069 0.01128 1.92330 A32 1.89706 -0.00021 0.00000 -0.00728 -0.00715 1.88991 A33 1.97601 -0.00065 0.00000 0.00169 0.00056 1.97656 A34 1.84912 -0.00037 0.00000 -0.00422 -0.00437 1.84475 A35 1.92060 -0.00073 0.00000 -0.00611 -0.00721 1.91340 A36 1.90455 0.00067 0.00000 0.00477 0.00655 1.91110 A37 1.98134 -0.00031 0.00000 0.00069 -0.00185 1.97950 A38 1.93188 0.00040 0.00000 0.00409 0.00480 1.93667 A39 1.85895 -0.00002 0.00000 -0.00415 -0.00327 1.85568 A40 1.92616 -0.00023 0.00000 -0.00087 -0.00097 1.92519 A41 1.89741 0.00023 0.00000 -0.00045 0.00118 1.89859 A42 1.86276 -0.00004 0.00000 0.00047 0.00009 1.86285 A43 2.35445 -0.00016 0.00000 -0.00278 -0.00242 2.35204 A44 1.89478 0.00151 0.00000 0.01179 0.01093 1.90570 A45 2.03394 -0.00135 0.00000 -0.00891 -0.00853 2.02541 A46 2.36038 -0.00123 0.00000 -0.00041 -0.00023 2.36015 A47 1.90503 0.00014 0.00000 -0.00989 -0.01085 1.89418 A48 2.01764 0.00110 0.00000 0.01086 0.01108 2.02871 A49 1.88644 -0.00115 0.00000 0.00071 0.00027 1.88671 D1 -1.16490 -0.00104 0.00000 -0.02026 -0.01671 -1.18161 D2 -2.97394 0.00062 0.00000 0.00038 0.00197 -2.97196 D3 0.62018 -0.00032 0.00000 -0.01714 -0.01646 0.60372 D4 1.75305 0.00008 0.00000 0.05677 0.05913 1.81218 D5 -0.05599 0.00175 0.00000 0.07741 0.07781 0.02183 D6 -2.74505 0.00080 0.00000 0.05989 0.05937 -2.68568 D7 0.00446 0.00055 0.00000 0.04547 0.04536 0.04982 D8 2.93870 0.00121 0.00000 0.08914 0.08750 3.02619 D9 -2.91346 -0.00074 0.00000 -0.03384 -0.03201 -2.94547 D10 0.02078 -0.00008 0.00000 0.00983 0.01013 0.03091 D11 -2.96647 -0.00089 0.00000 -0.14343 -0.14195 -3.10842 D12 1.11026 -0.00210 0.00000 -0.17748 -0.17805 0.93220 D13 -0.87704 0.00067 0.00000 -0.11324 -0.11307 -0.99011 D14 -0.84364 -0.00050 0.00000 -0.13418 -0.13290 -0.97653 D15 -3.05010 -0.00171 0.00000 -0.16822 -0.16900 3.06409 D16 1.24579 0.00106 0.00000 -0.10398 -0.10402 1.14177 D17 1.21429 0.00002 0.00000 -0.12749 -0.12622 1.08807 D18 -0.99217 -0.00119 0.00000 -0.16154 -0.16232 -1.15450 D19 -2.97947 0.00158 0.00000 -0.09730 -0.09734 -3.07681 D20 -0.67858 0.00110 0.00000 -0.05490 -0.05524 -0.73381 D21 -2.85587 0.00132 0.00000 -0.05751 -0.05633 -2.91220 D22 1.40888 0.00118 0.00000 -0.05783 -0.05703 1.35184 D23 1.09033 -0.00083 0.00000 -0.05567 -0.05914 1.03118 D24 -1.08697 -0.00061 0.00000 -0.05828 -0.06024 -1.14721 D25 -3.10540 -0.00075 0.00000 -0.05860 -0.06094 3.11684 D26 2.89804 -0.00007 0.00000 -0.07304 -0.07416 2.82388 D27 0.72075 0.00015 0.00000 -0.07565 -0.07525 0.64549 D28 -1.29769 0.00001 0.00000 -0.07597 -0.07596 -1.37364 D29 1.12836 0.00071 0.00000 0.01783 0.01378 1.14214 D30 -1.80610 0.00008 0.00000 -0.02422 -0.02703 -1.83313 D31 2.92896 -0.00003 0.00000 0.02050 0.01965 2.94861 D32 -0.00550 -0.00066 0.00000 -0.02155 -0.02116 -0.02666 D33 -0.55303 -0.00082 0.00000 -0.00461 -0.00471 -0.55773 D34 2.79569 -0.00145 0.00000 -0.04666 -0.04551 2.75018 D35 -0.89690 -0.00228 0.00000 -0.19518 -0.19318 -1.09008 D36 -3.13893 -0.00107 0.00000 -0.16551 -0.16514 2.97911 D37 1.03409 -0.00051 0.00000 -0.15101 -0.15024 0.88385 D38 -3.02949 -0.00094 0.00000 -0.17030 -0.16809 3.08561 D39 1.01166 0.00028 0.00000 -0.14063 -0.14005 0.87161 D40 -1.09850 0.00083 0.00000 -0.12613 -0.12515 -1.22365 D41 1.22526 -0.00204 0.00000 -0.19857 -0.19814 1.02712 D42 -1.01678 -0.00083 0.00000 -0.16890 -0.17009 -1.18687 D43 -3.12694 -0.00028 0.00000 -0.15440 -0.15519 3.00106 D44 2.59754 0.00028 0.00000 -0.06650 -0.06750 2.53004 D45 -1.67263 0.00044 0.00000 -0.06975 -0.07060 -1.74323 D46 0.44671 0.00071 0.00000 -0.06773 -0.06698 0.37973 D47 0.83960 0.00144 0.00000 -0.01726 -0.01457 0.82503 D48 2.85261 0.00160 0.00000 -0.02051 -0.01767 2.83494 D49 -1.31124 0.00187 0.00000 -0.01850 -0.01405 -1.32528 D50 -0.87014 -0.00078 0.00000 -0.09692 -0.09703 -0.96718 D51 1.14287 -0.00063 0.00000 -0.10017 -0.10013 1.04274 D52 -3.02098 -0.00035 0.00000 -0.09815 -0.09651 -3.11749 D53 -0.11348 0.00142 0.00000 0.21078 0.21243 0.09894 D54 1.70919 0.00045 0.00000 0.11795 0.11686 1.82605 D55 -1.96910 0.00204 0.00000 0.16357 0.16398 -1.80511 D56 -1.83799 0.00035 0.00000 0.11304 0.11576 -1.72222 D57 -0.01532 -0.00062 0.00000 0.02021 0.02020 0.00488 D58 2.58959 0.00097 0.00000 0.06582 0.06732 2.65691 D59 1.81869 0.00005 0.00000 0.10083 0.10233 1.92102 D60 -2.64183 -0.00092 0.00000 0.00800 0.00677 -2.63506 D61 -0.03692 0.00067 0.00000 0.05362 0.05389 0.01697 D62 -1.12184 -0.00061 0.00000 -0.06430 -0.06718 -1.18902 D63 2.01228 -0.00040 0.00000 -0.04654 -0.04970 1.96257 D64 0.51412 -0.00065 0.00000 -0.04756 -0.04691 0.46721 D65 -2.63495 -0.00044 0.00000 -0.02980 -0.02943 -2.66439 D66 -3.10645 -0.00046 0.00000 -0.03956 -0.03846 3.13828 D67 0.02766 -0.00025 0.00000 -0.02181 -0.02098 0.00668 D68 1.21919 0.00018 0.00000 -0.05476 -0.05076 1.16844 D69 -1.90301 -0.00076 0.00000 -0.09411 -0.08928 -1.99230 D70 -3.12645 0.00015 0.00000 -0.02889 -0.03130 3.12544 D71 0.03453 -0.00079 0.00000 -0.06824 -0.06983 -0.03530 D72 -0.48285 0.00132 0.00000 0.01283 0.01216 -0.47069 D73 2.67812 0.00037 0.00000 -0.02652 -0.02637 2.65176 D74 0.14553 -0.00039 0.00000 0.09053 0.09073 0.23626 D75 2.32590 -0.00028 0.00000 0.09580 0.09492 2.42082 D76 -1.91987 -0.00033 0.00000 0.09562 0.09517 -1.82470 D77 -2.00056 -0.00109 0.00000 0.07999 0.08106 -1.91951 D78 0.17981 -0.00097 0.00000 0.08526 0.08526 0.26506 D79 2.21722 -0.00102 0.00000 0.08508 0.08550 2.30272 D80 2.26065 -0.00062 0.00000 0.08577 0.08664 2.34729 D81 -1.84217 -0.00050 0.00000 0.09104 0.09084 -1.75133 D82 0.19525 -0.00055 0.00000 0.09085 0.09108 0.28633 D83 -0.00561 -0.00030 0.00000 -0.02206 -0.02325 -0.02886 D84 3.13006 -0.00013 0.00000 -0.00800 -0.00943 3.12063 D85 -0.01746 0.00073 0.00000 0.05592 0.05662 0.03916 D86 3.13926 0.00002 0.00000 0.02528 0.02646 -3.11746 Item Value Threshold Converged? Maximum Force 0.010868 0.000450 NO RMS Force 0.001435 0.000300 NO Maximum Displacement 0.551803 0.001800 NO RMS Displacement 0.110775 0.001200 NO Predicted change in Energy=-2.913088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866867 -0.681062 1.390534 2 6 0 1.273050 -1.363262 0.247510 3 6 0 1.316913 1.359571 0.198962 4 6 0 0.920110 0.718261 1.372947 5 1 0 0.386464 -1.207619 2.229323 6 1 0 0.506278 1.294878 2.214305 7 6 0 -0.358708 -0.701541 -0.999155 8 1 0 0.026122 -1.301843 -1.824824 9 6 0 -0.417659 0.699823 -0.952761 10 1 0 -0.090009 1.381875 -1.739301 11 1 0 1.188893 2.450580 0.110075 12 1 0 1.103162 -2.446329 0.149087 13 6 0 2.302286 0.722573 -0.722401 14 1 0 2.052015 0.970119 -1.789188 15 1 0 3.311694 1.181937 -0.532046 16 6 0 2.391774 -0.788051 -0.555356 17 1 0 2.464337 -1.286281 -1.556262 18 1 0 3.340844 -1.036211 0.000343 19 6 0 -1.483423 -1.196081 -0.144633 20 6 0 -1.548556 1.081137 -0.062358 21 8 0 -1.903533 -2.298019 0.169910 22 8 0 -2.025228 2.134150 0.330613 23 8 0 -2.185837 -0.093744 0.379467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391720 0.000000 3 C 2.405529 2.723619 0.000000 4 C 1.400446 2.392470 1.395340 0.000000 5 H 1.100735 2.176658 3.402730 2.174206 0.000000 6 H 2.170935 3.394396 2.173229 1.100739 2.505409 7 C 2.685715 2.157472 2.913996 3.045995 3.351785 8 H 3.380939 2.419332 3.583989 3.886615 4.071219 9 C 3.007969 2.924973 2.184141 2.683073 3.796130 10 H 3.868745 3.652550 2.395159 3.338684 4.762613 11 H 3.398596 3.817245 1.102084 2.160560 4.303199 12 H 2.170989 1.100720 3.812224 3.397936 2.524963 13 C 2.914637 2.520072 1.491856 2.510162 4.013563 14 H 3.773805 3.193680 2.155177 3.368047 4.864672 15 H 3.625500 3.352881 2.131918 3.092517 4.678900 16 C 2.474526 1.492315 2.517262 2.855368 3.457129 17 H 3.406142 2.163026 3.376081 3.870800 4.319073 18 H 2.859951 2.108038 3.142533 3.289705 3.704874 19 C 2.854093 2.789242 3.806744 3.427058 3.021966 20 C 3.324231 3.746007 2.890801 2.878558 3.772865 21 O 3.432140 3.312170 4.873405 4.303278 3.267145 22 O 4.172896 4.808059 3.433251 3.430192 4.537486 23 O 3.268976 3.686867 3.796573 3.360545 3.358485 6 7 8 9 10 6 H 0.000000 7 C 3.880749 0.000000 8 H 4.825772 1.090957 0.000000 9 C 3.352321 1.403371 2.228027 0.000000 10 H 3.999266 2.227249 2.687591 1.091418 0.000000 11 H 2.495876 3.682571 4.379103 2.603032 2.489560 12 H 4.314861 2.549472 2.523130 3.664047 4.432247 13 C 3.489616 3.030773 3.239525 2.729777 2.681761 14 H 4.303804 3.038123 3.044229 2.621442 2.181811 15 H 3.927538 4.151811 4.316876 3.783848 3.615110 16 C 3.945214 2.787400 2.733467 3.203844 3.502792 17 H 4.971272 2.936303 2.453010 3.551721 3.698276 18 H 4.286066 3.846776 3.793306 4.248359 4.543594 19 C 3.965902 1.496583 2.261184 2.320211 3.336229 20 C 3.074285 2.339074 3.356262 1.489009 2.242753 21 O 4.784939 2.510366 2.948711 3.529202 4.524994 22 O 3.265149 3.547776 4.545327 2.507712 2.931814 23 O 3.541523 2.368209 3.348308 2.351815 3.325526 11 12 13 14 15 11 H 0.000000 12 H 4.897815 0.000000 13 C 2.217807 3.498476 0.000000 14 H 2.558113 4.040960 1.123366 0.000000 15 H 2.555006 4.301845 1.125235 1.792223 0.000000 16 C 3.518303 2.215095 1.522465 2.174613 2.174316 17 H 4.285740 2.471179 2.181073 2.305560 2.803414 18 H 4.098859 2.649109 2.166629 2.981419 2.281330 19 C 4.528166 2.887874 4.283298 4.460528 5.366396 20 C 3.065736 4.418069 3.923418 3.994794 4.883932 21 O 5.667086 3.010422 5.254437 5.492281 6.308837 22 O 3.237180 5.549826 4.672126 4.740510 5.489410 23 O 4.234968 4.050339 4.692945 4.877936 5.716735 16 17 18 19 20 16 C 0.000000 17 H 1.120406 0.000000 18 H 1.127438 1.803834 0.000000 19 C 3.918206 4.193524 4.829092 0.000000 20 C 4.388977 4.892824 5.328538 2.279634 0.000000 21 O 4.610388 4.804328 5.396702 1.220531 3.405679 22 O 5.369741 5.951121 6.241393 3.407323 1.220852 23 O 4.723398 5.176225 5.619268 1.408266 1.407722 21 22 23 21 O 0.000000 22 O 4.436751 0.000000 23 O 2.232138 2.234210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.789521 0.624182 1.437166 2 6 0 -1.271697 1.337717 0.343888 3 6 0 -1.348066 -1.382617 0.234106 4 6 0 -0.858840 -0.773764 1.390363 5 1 0 -0.242902 1.125778 2.250325 6 1 0 -0.390185 -1.374440 2.184829 7 6 0 0.256400 0.692221 -1.035583 8 1 0 -0.181924 1.315934 -1.815994 9 6 0 0.303664 -0.710327 -1.026959 10 1 0 -0.088427 -1.369999 -1.803034 11 1 0 -1.238603 -2.472219 0.110109 12 1 0 -1.097998 2.421316 0.258886 13 6 0 -2.391933 -0.714546 -0.596351 14 1 0 -2.223773 -0.938138 -1.684321 15 1 0 -3.389371 -1.169446 -0.342702 16 6 0 -2.452724 0.792276 -0.387327 17 1 0 -2.593678 1.315463 -1.367999 18 1 0 -3.355467 1.035188 0.242883 19 6 0 1.446354 1.155703 -0.255227 20 6 0 1.493091 -1.123334 -0.232079 21 8 0 1.900273 2.245843 0.053398 22 8 0 1.986219 -2.189837 0.099397 23 8 0 2.173753 0.034681 0.189086 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2649590 0.8559513 0.6483645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5626131379 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.038314 -0.007554 0.013668 Ang= -4.74 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) = -0.501680899575E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-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 0.001437878 0.001911609 0.001455645 2 6 0.002589295 0.000673365 0.000376918 3 6 -0.000362148 -0.004109388 0.005940883 4 6 0.001602858 0.001152790 -0.003157190 5 1 -0.000436676 0.000073596 -0.000633773 6 1 -0.000416085 0.000238576 -0.000461128 7 6 -0.007750832 -0.001081631 0.004014353 8 1 0.001503452 -0.001100001 0.000398044 9 6 0.001986748 0.005425385 -0.003051617 10 1 0.000705861 0.001271687 -0.000724646 11 1 0.000047575 -0.000348853 -0.001322601 12 1 -0.000526748 -0.000620985 0.000177975 13 6 -0.001459807 0.000346509 -0.000455803 14 1 -0.000467819 0.000506077 0.000099645 15 1 0.000015782 -0.000597861 0.001389391 16 6 -0.000611614 0.000142987 0.000486464 17 1 -0.001294389 0.000360968 -0.000392292 18 1 0.000469620 -0.000285372 -0.001013558 19 6 0.001731066 -0.000978317 -0.002682884 20 6 -0.000098806 -0.000964066 -0.001378798 21 8 0.000247757 -0.000243921 -0.000496327 22 8 0.000787188 -0.000904923 -0.000771671 23 8 0.000299842 -0.000868233 0.002202971 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750832 RMS 0.001874672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003969588 RMS 0.000824380 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 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07048 -0.00004 0.00362 0.00867 0.01123 Eigenvalues --- 0.01243 0.01371 0.01595 0.01793 0.02009 Eigenvalues --- 0.02134 0.02500 0.02746 0.02873 0.03423 Eigenvalues --- 0.03539 0.03709 0.03785 0.03893 0.03967 Eigenvalues --- 0.04306 0.04376 0.04441 0.04865 0.05438 Eigenvalues --- 0.06359 0.06876 0.06950 0.07970 0.08222 Eigenvalues --- 0.08468 0.09864 0.10161 0.10334 0.10491 Eigenvalues --- 0.12633 0.13194 0.15300 0.16444 0.26721 Eigenvalues --- 0.28520 0.29449 0.31162 0.31775 0.32255 Eigenvalues --- 0.32362 0.32723 0.33110 0.33457 0.34018 Eigenvalues --- 0.35788 0.36384 0.36545 0.38977 0.40580 Eigenvalues --- 0.41611 0.45245 0.49734 0.55943 0.66819 Eigenvalues --- 0.89452 1.13240 1.15631 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56661 0.54981 -0.17872 0.13843 -0.13037 D34 D33 D6 D46 D54 1 0.12760 0.12619 -0.12229 -0.12075 -0.11539 RFO step: Lambda0=5.769483930D-05 Lambda=-1.88857684D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05877211 RMS(Int)= 0.00248366 Iteration 2 RMS(Cart)= 0.00299091 RMS(Int)= 0.00058656 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00058655 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62997 0.00074 0.00000 0.00160 0.00155 2.63152 R2 2.64646 -0.00062 0.00000 -0.00365 -0.00365 2.64281 R3 2.08009 -0.00033 0.00000 -0.00045 -0.00045 2.07963 R4 4.07703 0.00079 0.00000 0.00527 0.00509 4.08212 R5 2.08006 0.00068 0.00000 0.00287 0.00287 2.08293 R6 2.82007 -0.00122 0.00000 -0.00237 -0.00242 2.81765 R7 2.63681 -0.00397 0.00000 -0.00322 -0.00317 2.63364 R8 4.12743 0.00033 0.00000 -0.02240 -0.02226 4.10517 R9 2.08264 -0.00024 0.00000 0.00025 0.00025 2.08289 R10 2.81920 -0.00194 0.00000 -0.00133 -0.00124 2.81796 R11 2.08010 -0.00007 0.00000 -0.00014 -0.00014 2.07996 R12 2.06161 0.00083 0.00000 0.00331 0.00331 2.06492 R13 2.65199 0.00231 0.00000 0.00756 0.00717 2.65916 R14 2.82813 -0.00300 0.00000 -0.00949 -0.00959 2.81854 R15 2.06248 0.00153 0.00000 0.00230 0.00230 2.06478 R16 2.81382 -0.00139 0.00000 0.00119 0.00110 2.81491 R17 2.12285 0.00012 0.00000 -0.00100 -0.00100 2.12185 R18 2.12639 0.00001 0.00000 0.00104 0.00104 2.12742 R19 2.87704 -0.00092 0.00000 0.00010 0.00015 2.87719 R20 2.11726 0.00011 0.00000 0.00267 0.00267 2.11994 R21 2.13055 -0.00004 0.00000 -0.00190 -0.00190 2.12864 R22 2.30647 0.00001 0.00000 -0.00003 -0.00003 2.30644 R23 2.66124 0.00004 0.00000 -0.00036 -0.00009 2.66115 R24 2.30708 -0.00134 0.00000 -0.00011 -0.00011 2.30697 R25 2.66021 0.00143 0.00000 0.00199 0.00227 2.66247 A1 2.05825 -0.00036 0.00000 0.00436 0.00347 2.06172 A2 2.11618 -0.00006 0.00000 -0.00669 -0.00633 2.10984 A3 2.09919 0.00036 0.00000 -0.00040 -0.00003 2.09916 A4 1.67448 0.00100 0.00000 0.01445 0.01504 1.68952 A5 2.10681 0.00025 0.00000 -0.01039 -0.01046 2.09636 A6 2.06203 -0.00025 0.00000 0.02199 0.02124 2.08327 A7 1.70459 -0.00057 0.00000 0.01018 0.01033 1.71491 A8 1.70913 -0.00094 0.00000 -0.03924 -0.03999 1.66914 A9 2.03405 0.00020 0.00000 -0.00586 -0.00506 2.02899 A10 1.64986 0.00179 0.00000 0.02234 0.02286 1.67272 A11 2.08267 0.00006 0.00000 0.00980 0.00996 2.09263 A12 2.10738 0.00054 0.00000 -0.00735 -0.00841 2.09897 A13 1.73579 -0.00054 0.00000 -0.01841 -0.01829 1.71750 A14 1.64076 -0.00152 0.00000 0.00813 0.00741 1.64817 A15 2.03712 -0.00051 0.00000 -0.00710 -0.00627 2.03085 A16 2.07216 0.00047 0.00000 -0.00405 -0.00478 2.06738 A17 2.09386 0.00016 0.00000 0.00371 0.00411 2.09796 A18 2.10511 -0.00062 0.00000 -0.00040 -0.00006 2.10505 A19 1.57256 -0.00056 0.00000 -0.01546 -0.01516 1.55739 A20 1.89541 -0.00074 0.00000 -0.01039 -0.01124 1.88416 A21 1.70834 0.00037 0.00000 0.01948 0.01991 1.72825 A22 2.20099 -0.00001 0.00000 0.00130 0.00091 2.20190 A23 2.11228 -0.00113 0.00000 -0.00754 -0.00734 2.10493 A24 1.85410 0.00157 0.00000 0.01045 0.01063 1.86473 A25 1.86054 -0.00034 0.00000 0.01217 0.01133 1.87187 A26 1.52361 0.00022 0.00000 0.01203 0.01210 1.53571 A27 1.78287 0.00051 0.00000 -0.02190 -0.02132 1.76155 A28 2.19888 0.00103 0.00000 0.00570 0.00538 2.20425 A29 1.88325 -0.00181 0.00000 -0.01250 -0.01239 1.87085 A30 2.09314 0.00070 0.00000 0.00517 0.00540 2.09855 A31 1.92330 -0.00085 0.00000 -0.00461 -0.00359 1.91971 A32 1.88991 -0.00003 0.00000 -0.01124 -0.01021 1.87969 A33 1.97656 0.00051 0.00000 0.01048 0.00709 1.98366 A34 1.84475 0.00054 0.00000 0.00992 0.00940 1.85415 A35 1.91340 0.00060 0.00000 0.00172 0.00262 1.91601 A36 1.91110 -0.00077 0.00000 -0.00650 -0.00534 1.90576 A37 1.97950 -0.00039 0.00000 0.00601 0.00233 1.98183 A38 1.93667 -0.00024 0.00000 -0.01196 -0.01077 1.92590 A39 1.85568 0.00060 0.00000 0.01293 0.01391 1.86958 A40 1.92519 0.00050 0.00000 -0.00603 -0.00501 1.92017 A41 1.89859 -0.00045 0.00000 0.00204 0.00304 1.90163 A42 1.86285 0.00000 0.00000 -0.00244 -0.00293 1.85992 A43 2.35204 -0.00058 0.00000 -0.00138 -0.00116 2.35087 A44 1.90570 -0.00012 0.00000 -0.00223 -0.00267 1.90303 A45 2.02541 0.00070 0.00000 0.00362 0.00384 2.02925 A46 2.36015 -0.00099 0.00000 -0.00534 -0.00513 2.35502 A47 1.89418 0.00086 0.00000 0.00675 0.00632 1.90050 A48 2.02871 0.00014 0.00000 -0.00137 -0.00115 2.02756 A49 1.88671 -0.00048 0.00000 -0.00100 -0.00113 1.88558 D1 -1.18161 0.00033 0.00000 0.02542 0.02561 -1.15600 D2 -2.97196 0.00031 0.00000 0.00669 0.00653 -2.96544 D3 0.60372 -0.00025 0.00000 -0.00679 -0.00736 0.59636 D4 1.81218 -0.00014 0.00000 0.00454 0.00489 1.81707 D5 0.02183 -0.00016 0.00000 -0.01419 -0.01419 0.00763 D6 -2.68568 -0.00071 0.00000 -0.02767 -0.02808 -2.71376 D7 0.04982 -0.00037 0.00000 -0.03708 -0.03709 0.01273 D8 3.02619 -0.00039 0.00000 -0.04215 -0.04199 2.98420 D9 -2.94547 0.00012 0.00000 -0.01585 -0.01594 -2.96141 D10 0.03091 0.00011 0.00000 -0.02092 -0.02084 0.01006 D11 -3.10842 -0.00039 0.00000 0.02664 0.02649 -3.08193 D12 0.93220 0.00006 0.00000 0.03470 0.03466 0.96686 D13 -0.99011 -0.00159 0.00000 0.01815 0.01811 -0.97200 D14 -0.97653 -0.00003 0.00000 0.02129 0.02148 -0.95506 D15 3.06409 0.00043 0.00000 0.02935 0.02965 3.09373 D16 1.14177 -0.00123 0.00000 0.01281 0.01310 1.15487 D17 1.08807 -0.00016 0.00000 0.00864 0.00956 1.09762 D18 -1.15450 0.00029 0.00000 0.01670 0.01773 -1.13677 D19 -3.07681 -0.00137 0.00000 0.00016 0.00118 -3.07563 D20 -0.73381 0.00087 0.00000 0.11051 0.11062 -0.62319 D21 -2.91220 0.00069 0.00000 0.12343 0.12396 -2.78824 D22 1.35184 0.00047 0.00000 0.12510 0.12516 1.47700 D23 1.03118 0.00143 0.00000 0.11026 0.10969 1.14087 D24 -1.14721 0.00125 0.00000 0.12317 0.12303 -1.02417 D25 3.11684 0.00103 0.00000 0.12484 0.12423 -3.04212 D26 2.82388 0.00032 0.00000 0.09911 0.09892 2.92281 D27 0.64549 0.00014 0.00000 0.11202 0.11227 0.75776 D28 -1.37364 -0.00008 0.00000 0.11370 0.11346 -1.26018 D29 1.14214 -0.00006 0.00000 0.00787 0.00762 1.14977 D30 -1.83313 -0.00012 0.00000 0.01257 0.01214 -1.82099 D31 2.94861 0.00039 0.00000 0.00183 0.00229 2.95090 D32 -0.02666 0.00033 0.00000 0.00654 0.00680 -0.01985 D33 -0.55773 0.00055 0.00000 -0.01415 -0.01349 -0.57123 D34 2.75018 0.00048 0.00000 -0.00944 -0.00898 2.74120 D35 -1.09008 0.00096 0.00000 0.04621 0.04614 -1.04393 D36 2.97911 -0.00015 0.00000 0.03413 0.03417 3.01328 D37 0.88385 -0.00095 0.00000 0.02770 0.02759 0.91144 D38 3.08561 0.00057 0.00000 0.03424 0.03409 3.11970 D39 0.87161 -0.00054 0.00000 0.02216 0.02212 0.89373 D40 -1.22365 -0.00134 0.00000 0.01572 0.01554 -1.20811 D41 1.02712 0.00153 0.00000 0.04279 0.04196 1.06908 D42 -1.18687 0.00042 0.00000 0.03070 0.02998 -1.15689 D43 3.00106 -0.00038 0.00000 0.02427 0.02341 3.02446 D44 2.53004 0.00043 0.00000 0.12033 0.11999 2.65003 D45 -1.74323 0.00059 0.00000 0.12337 0.12357 -1.61966 D46 0.37973 -0.00008 0.00000 0.11401 0.11417 0.49389 D47 0.82503 -0.00083 0.00000 0.09027 0.09008 0.91511 D48 2.83494 -0.00066 0.00000 0.09331 0.09366 2.92860 D49 -1.32528 -0.00133 0.00000 0.08395 0.08425 -1.24103 D50 -0.96718 0.00068 0.00000 0.10815 0.10804 -0.85913 D51 1.04274 0.00085 0.00000 0.11120 0.11162 1.15436 D52 -3.11749 0.00018 0.00000 0.10183 0.10222 -3.01527 D53 0.09894 -0.00129 0.00000 -0.05244 -0.05232 0.04663 D54 1.82605 -0.00084 0.00000 -0.02485 -0.02513 1.80092 D55 -1.80511 -0.00094 0.00000 -0.02767 -0.02782 -1.83294 D56 -1.72222 0.00010 0.00000 -0.02357 -0.02311 -1.74533 D57 0.00488 0.00055 0.00000 0.00402 0.00408 0.00896 D58 2.65691 0.00045 0.00000 0.00120 0.00138 2.65829 D59 1.92102 -0.00050 0.00000 -0.03016 -0.02988 1.89114 D60 -2.63506 -0.00005 0.00000 -0.00258 -0.00269 -2.63775 D61 0.01697 -0.00015 0.00000 -0.00539 -0.00539 0.01158 D62 -1.18902 0.00002 0.00000 -0.01736 -0.01772 -1.20673 D63 1.96257 -0.00037 0.00000 -0.01810 -0.01845 1.94412 D64 0.46721 -0.00063 0.00000 -0.02509 -0.02492 0.44229 D65 -2.66439 -0.00102 0.00000 -0.02583 -0.02566 -2.69004 D66 3.13828 0.00027 0.00000 -0.01619 -0.01612 3.12215 D67 0.00668 -0.00012 0.00000 -0.01692 -0.01686 -0.01018 D68 1.16844 0.00059 0.00000 0.02388 0.02409 1.19252 D69 -1.99230 0.00121 0.00000 0.02648 0.02674 -1.96555 D70 3.12544 -0.00023 0.00000 0.02332 0.02324 -3.13451 D71 -0.03530 0.00039 0.00000 0.02592 0.02590 -0.00940 D72 -0.47069 -0.00015 0.00000 0.02130 0.02116 -0.44953 D73 2.65176 0.00047 0.00000 0.02390 0.02382 2.67557 D74 0.23626 -0.00017 0.00000 -0.15205 -0.15211 0.08415 D75 2.42082 -0.00039 0.00000 -0.16813 -0.16852 2.25230 D76 -1.82470 -0.00037 0.00000 -0.17331 -0.17313 -1.99783 D77 -1.91951 0.00013 0.00000 -0.15480 -0.15449 -2.07400 D78 0.26506 -0.00009 0.00000 -0.17089 -0.17091 0.09416 D79 2.30272 -0.00007 0.00000 -0.17607 -0.17552 2.12720 D80 2.34729 -0.00042 0.00000 -0.16403 -0.16423 2.18305 D81 -1.75133 -0.00064 0.00000 -0.18011 -0.18065 -1.93198 D82 0.28633 -0.00062 0.00000 -0.18529 -0.18526 0.10107 D83 -0.02886 0.00038 0.00000 0.03329 0.03313 0.00427 D84 3.12063 0.00008 0.00000 0.03273 0.03258 -3.12998 D85 0.03916 -0.00044 0.00000 -0.03614 -0.03620 0.00296 D86 -3.11746 0.00004 0.00000 -0.03417 -0.03418 3.13155 Item Value Threshold Converged? Maximum Force 0.003970 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.317079 0.001800 NO RMS Displacement 0.058690 0.001200 NO Predicted change in Energy=-1.408690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.898209 -0.677901 1.413528 2 6 0 1.290196 -1.358375 0.263541 3 6 0 1.291640 1.360151 0.210675 4 6 0 0.907018 0.720345 1.387540 5 1 0 0.442501 -1.214192 2.259583 6 1 0 0.466348 1.292398 2.218222 7 6 0 -0.359632 -0.729279 -0.980896 8 1 0 0.025854 -1.360191 -1.785482 9 6 0 -0.396443 0.677389 -0.973965 10 1 0 -0.052582 1.337327 -1.774020 11 1 0 1.137534 2.445911 0.099951 12 1 0 1.139734 -2.447620 0.187160 13 6 0 2.315252 0.742425 -0.680563 14 1 0 2.143484 1.063552 -1.742700 15 1 0 3.320074 1.155496 -0.385442 16 6 0 2.356275 -0.777540 -0.602074 17 1 0 2.304091 -1.216847 -1.632981 18 1 0 3.345832 -1.094907 -0.167447 19 6 0 -1.488939 -1.195318 -0.125284 20 6 0 -1.534996 1.083747 -0.103653 21 8 0 -1.926516 -2.287695 0.198584 22 8 0 -2.017050 2.150262 0.243489 23 8 0 -2.170032 -0.074278 0.387026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392540 0.000000 3 C 2.399021 2.719041 0.000000 4 C 1.398516 2.394009 1.393664 0.000000 5 H 1.100495 2.173375 3.397986 2.172250 0.000000 6 H 2.171662 3.395011 2.171622 1.100666 2.507045 7 C 2.705193 2.160166 2.917577 3.052098 3.373316 8 H 3.385290 2.407709 3.603765 3.895273 4.069087 9 C 3.035302 2.918991 2.172363 2.697696 3.838977 10 H 3.889166 3.636141 2.397179 3.361095 4.798470 11 H 3.397199 3.810861 1.102217 2.165318 4.306209 12 H 2.166614 1.102237 3.810873 3.395743 2.510461 13 C 2.900096 2.520999 1.491199 2.502132 3.997501 14 H 3.813810 3.258656 2.151577 3.383053 4.909148 15 H 3.530307 3.295623 2.124096 3.025833 4.570778 16 C 2.489686 1.491035 2.522644 2.881418 3.470199 17 H 3.398261 2.155182 3.326416 3.850724 4.314810 18 H 2.943507 2.116792 3.223351 3.414812 3.786032 19 C 2.886890 2.810936 3.791426 3.420381 3.068942 20 C 3.365373 3.752400 2.857459 2.884294 3.843944 21 O 3.470821 3.348894 4.864510 4.300097 3.318489 22 O 4.226847 4.821702 3.401879 3.450172 4.629642 23 O 3.291226 3.692876 3.751247 3.331770 3.410455 6 7 8 9 10 6 H 0.000000 7 C 3.873471 0.000000 8 H 4.822853 1.092707 0.000000 9 C 3.363436 1.407166 2.233524 0.000000 10 H 4.026078 2.234768 2.698683 1.092633 0.000000 11 H 2.503628 3.673087 4.390570 2.575666 2.481351 12 H 4.308874 2.562255 2.512876 3.670658 4.426474 13 C 3.481935 3.067755 3.298968 2.728297 2.675107 14 H 4.307442 3.171779 3.218807 2.681661 2.213287 15 H 3.865431 4.176982 4.375006 3.793078 3.651851 16 C 3.976246 2.742624 2.677835 3.135694 3.413021 17 H 4.950290 2.785383 2.287830 3.363824 3.478161 18 H 4.436448 3.811279 3.702792 4.218546 4.477282 19 C 3.937498 1.491509 2.253451 2.328269 3.346004 20 C 3.072461 2.331973 3.352259 1.489589 2.247662 21 O 4.756238 2.504987 2.934030 3.536625 4.532503 22 O 3.286756 3.540891 4.540205 2.505577 2.930928 23 O 3.488779 2.361733 3.345935 2.358583 3.338614 11 12 13 14 15 11 H 0.000000 12 H 4.894309 0.000000 13 C 2.213162 3.508729 0.000000 14 H 2.513606 4.130400 1.122836 0.000000 15 H 2.581522 4.250200 1.125784 1.798601 0.000000 16 C 3.516931 2.211794 1.522543 2.176219 2.170821 17 H 4.216598 2.486653 2.178525 2.288679 2.866459 18 H 4.181564 2.611982 2.168219 2.930189 2.261084 19 C 4.495291 2.928447 4.305236 4.573076 5.359161 20 C 3.006554 4.439517 3.908164 4.027171 4.863770 21 O 5.639606 3.070439 5.286505 5.618215 6.302647 22 O 3.171657 5.577543 4.648088 4.736658 5.465345 23 O 4.168184 4.077652 4.682363 4.943360 5.678936 16 17 18 19 20 16 C 0.000000 17 H 1.121821 0.000000 18 H 1.126430 1.802189 0.000000 19 C 3.897119 4.081751 4.835997 0.000000 20 C 4.342212 4.729711 5.345380 2.279633 0.000000 21 O 4.611282 4.732799 5.417968 1.220513 3.407529 22 O 5.330382 5.790580 6.281759 3.407022 1.220794 23 O 4.686187 5.040205 5.636832 1.408218 1.408920 21 22 23 21 O 0.000000 22 O 4.439108 0.000000 23 O 2.234732 2.234409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.824099 0.655190 1.447014 2 6 0 -1.281623 1.348969 0.329646 3 6 0 -1.329960 -1.368816 0.262613 4 6 0 -0.856927 -0.742557 1.414280 5 1 0 -0.304042 1.178944 2.263293 6 1 0 -0.370577 -1.326659 2.210368 7 6 0 0.270557 0.702209 -1.026361 8 1 0 -0.158048 1.344138 -1.799817 9 6 0 0.285319 -0.704876 -1.029368 10 1 0 -0.122036 -1.354292 -1.807936 11 1 0 -1.200979 -2.456116 0.136021 12 1 0 -1.119290 2.436205 0.249073 13 6 0 -2.401203 -0.729597 -0.554401 14 1 0 -2.306382 -1.046603 -1.627377 15 1 0 -3.390365 -1.128858 -0.194485 16 6 0 -2.412617 0.790293 -0.465286 17 1 0 -2.422870 1.235275 -1.495029 18 1 0 -3.365525 1.120243 0.036654 19 6 0 1.462125 1.145185 -0.246273 20 6 0 1.473191 -1.134412 -0.239852 21 8 0 1.937849 2.228546 0.053173 22 8 0 1.960429 -2.210478 0.068397 23 8 0 2.158163 0.010457 0.213076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2589266 0.8574130 0.6500665 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5558283565 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.004284 0.001633 0.003548 Ang= 0.66 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) = -0.513592922659E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.000056507 0.000831469 -0.000182493 2 6 0.001590975 -0.000092127 0.000582618 3 6 -0.000094124 -0.002255649 0.002023760 4 6 0.000570693 0.000799429 -0.001412888 5 1 -0.000031984 -0.000046562 -0.000022210 6 1 -0.000013648 0.000041800 -0.000001421 7 6 -0.002415023 0.000117119 0.000721655 8 1 0.000487763 -0.000094377 0.000318955 9 6 0.000068709 0.000916928 -0.000695823 10 1 0.000282883 0.000095531 -0.000138209 11 1 0.000070525 -0.000158250 -0.000229534 12 1 -0.000464522 0.000056864 -0.000172873 13 6 -0.000583435 0.000698160 -0.000135132 14 1 -0.000034104 0.000258512 0.000009376 15 1 -0.000014692 -0.000154854 0.000404779 16 6 -0.000397337 0.000030848 0.000264323 17 1 -0.000401424 0.000057931 -0.000042361 18 1 0.000123100 -0.000211205 -0.000293955 19 6 0.001167186 -0.000051756 -0.000816814 20 6 -0.000246181 -0.000186771 -0.000569212 21 8 -0.000065506 -0.000066202 -0.000026912 22 8 0.000523776 -0.000589238 -0.000264470 23 8 -0.000180137 0.000002400 0.000678841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415023 RMS 0.000654307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001835244 RMS 0.000277475 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 7 8 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07025 0.00143 0.00402 0.00841 0.01130 Eigenvalues --- 0.01236 0.01345 0.01534 0.01773 0.02012 Eigenvalues --- 0.02136 0.02461 0.02752 0.02892 0.03420 Eigenvalues --- 0.03530 0.03709 0.03782 0.03902 0.03982 Eigenvalues --- 0.04308 0.04362 0.04452 0.04887 0.05441 Eigenvalues --- 0.06367 0.06880 0.06964 0.07964 0.08223 Eigenvalues --- 0.08553 0.09871 0.10097 0.10331 0.10473 Eigenvalues --- 0.12590 0.13230 0.15316 0.16610 0.26616 Eigenvalues --- 0.28593 0.29570 0.31126 0.31781 0.32256 Eigenvalues --- 0.32363 0.32731 0.33149 0.33445 0.34011 Eigenvalues --- 0.35886 0.36399 0.36573 0.39046 0.40722 Eigenvalues --- 0.41651 0.45438 0.49894 0.55848 0.66852 Eigenvalues --- 0.89436 1.13240 1.15632 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D34 1 0.56801 0.55311 -0.17790 0.14053 0.13053 D33 D6 D60 D46 D65 1 0.12744 -0.12519 -0.12173 -0.11723 -0.11552 RFO step: Lambda0=1.409891805D-05 Lambda=-2.81077688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03131531 RMS(Int)= 0.00056203 Iteration 2 RMS(Cart)= 0.00070585 RMS(Int)= 0.00013253 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63152 -0.00002 0.00000 0.00007 0.00009 2.63161 R2 2.64281 -0.00035 0.00000 -0.00285 -0.00280 2.64001 R3 2.07963 0.00002 0.00000 0.00032 0.00032 2.07996 R4 4.08212 0.00025 0.00000 -0.00029 -0.00033 4.08180 R5 2.08293 0.00002 0.00000 0.00012 0.00012 2.08305 R6 2.81765 -0.00059 0.00000 -0.00131 -0.00132 2.81632 R7 2.63364 -0.00184 0.00000 -0.00170 -0.00167 2.63198 R8 4.10517 0.00032 0.00000 -0.01149 -0.01149 4.09368 R9 2.08289 -0.00014 0.00000 0.00041 0.00041 2.08330 R10 2.81796 -0.00091 0.00000 -0.00306 -0.00304 2.81492 R11 2.07996 0.00003 0.00000 0.00002 0.00002 2.07998 R12 2.06492 -0.00001 0.00000 0.00016 0.00016 2.06508 R13 2.65916 -0.00005 0.00000 0.00267 0.00254 2.66170 R14 2.81854 -0.00102 0.00000 -0.00449 -0.00451 2.81403 R15 2.06478 0.00025 0.00000 0.00053 0.00053 2.06531 R16 2.81491 -0.00061 0.00000 -0.00200 -0.00202 2.81290 R17 2.12185 0.00007 0.00000 -0.00051 -0.00051 2.12135 R18 2.12742 0.00004 0.00000 0.00077 0.00077 2.12819 R19 2.87719 -0.00011 0.00000 0.00176 0.00177 2.87896 R20 2.11994 0.00003 0.00000 0.00114 0.00114 2.12107 R21 2.12864 0.00005 0.00000 -0.00047 -0.00047 2.12818 R22 2.30644 0.00008 0.00000 0.00012 0.00012 2.30656 R23 2.66115 0.00012 0.00000 0.00145 0.00151 2.66266 R24 2.30697 -0.00080 0.00000 -0.00056 -0.00056 2.30641 R25 2.66247 0.00013 0.00000 0.00040 0.00046 2.66294 A1 2.06172 -0.00006 0.00000 0.00116 0.00100 2.06272 A2 2.10984 -0.00002 0.00000 -0.00253 -0.00245 2.10740 A3 2.09916 0.00007 0.00000 0.00133 0.00142 2.10058 A4 1.68952 0.00017 0.00000 0.00294 0.00302 1.69253 A5 2.09636 0.00013 0.00000 -0.00258 -0.00260 2.09376 A6 2.08327 -0.00007 0.00000 0.01013 0.00994 2.09321 A7 1.71491 -0.00028 0.00000 -0.00525 -0.00517 1.70974 A8 1.66914 -0.00021 0.00000 -0.01560 -0.01577 1.65337 A9 2.02899 0.00007 0.00000 -0.00033 -0.00029 2.02871 A10 1.67272 0.00050 0.00000 0.01506 0.01513 1.68786 A11 2.09263 -0.00010 0.00000 -0.00045 -0.00041 2.09222 A12 2.09897 0.00040 0.00000 -0.00207 -0.00235 2.09662 A13 1.71750 -0.00012 0.00000 -0.00607 -0.00601 1.71149 A14 1.64817 -0.00035 0.00000 0.00252 0.00238 1.65054 A15 2.03085 -0.00031 0.00000 -0.00189 -0.00173 2.02912 A16 2.06738 0.00007 0.00000 -0.00396 -0.00411 2.06327 A17 2.09796 0.00001 0.00000 0.00193 0.00200 2.09996 A18 2.10505 -0.00007 0.00000 0.00246 0.00254 2.10759 A19 1.55739 -0.00022 0.00000 -0.00897 -0.00887 1.54853 A20 1.88416 -0.00016 0.00000 -0.00399 -0.00432 1.87984 A21 1.72825 0.00005 0.00000 0.01430 0.01445 1.74270 A22 2.20190 0.00001 0.00000 -0.00139 -0.00146 2.20044 A23 2.10493 -0.00020 0.00000 -0.00053 -0.00049 2.10444 A24 1.86473 0.00035 0.00000 0.00216 0.00221 1.86694 A25 1.87187 -0.00018 0.00000 0.00289 0.00258 1.87445 A26 1.53571 0.00011 0.00000 0.00773 0.00783 1.54353 A27 1.76155 0.00010 0.00000 -0.01132 -0.01115 1.75040 A28 2.20425 0.00019 0.00000 -0.00186 -0.00191 2.20235 A29 1.87085 -0.00034 0.00000 -0.00276 -0.00274 1.86811 A30 2.09855 0.00015 0.00000 0.00451 0.00455 2.10310 A31 1.91971 -0.00020 0.00000 0.00120 0.00146 1.92117 A32 1.87969 0.00001 0.00000 -0.00331 -0.00314 1.87655 A33 1.98366 0.00000 0.00000 -0.00127 -0.00199 1.98166 A34 1.85415 0.00009 0.00000 0.00201 0.00190 1.85605 A35 1.91601 0.00025 0.00000 0.00308 0.00325 1.91926 A36 1.90576 -0.00015 0.00000 -0.00164 -0.00140 1.90436 A37 1.98183 -0.00019 0.00000 0.00028 -0.00048 1.98135 A38 1.92590 -0.00008 0.00000 -0.00497 -0.00477 1.92113 A39 1.86958 0.00012 0.00000 0.00473 0.00498 1.87456 A40 1.92017 0.00019 0.00000 -0.00104 -0.00082 1.91935 A41 1.90163 0.00000 0.00000 0.00298 0.00319 1.90482 A42 1.85992 -0.00003 0.00000 -0.00184 -0.00194 1.85798 A43 2.35087 -0.00005 0.00000 0.00125 0.00128 2.35216 A44 1.90303 0.00011 0.00000 0.00004 -0.00004 1.90299 A45 2.02925 -0.00006 0.00000 -0.00128 -0.00124 2.02801 A46 2.35502 -0.00042 0.00000 -0.00311 -0.00308 2.35194 A47 1.90050 0.00034 0.00000 0.00228 0.00220 1.90270 A48 2.02756 0.00008 0.00000 0.00090 0.00093 2.02849 A49 1.88558 -0.00046 0.00000 -0.00160 -0.00159 1.88400 D1 -1.15600 0.00002 0.00000 0.00648 0.00661 -1.14939 D2 -2.96544 0.00022 0.00000 0.01155 0.01154 -2.95389 D3 0.59636 -0.00014 0.00000 -0.00774 -0.00785 0.58851 D4 1.81707 -0.00002 0.00000 0.00643 0.00654 1.82360 D5 0.00763 0.00017 0.00000 0.01149 0.01147 0.01910 D6 -2.71376 -0.00018 0.00000 -0.00779 -0.00792 -2.72168 D7 0.01273 -0.00006 0.00000 -0.01185 -0.01189 0.00084 D8 2.98420 -0.00002 0.00000 -0.00877 -0.00879 2.97541 D9 -2.96141 -0.00001 0.00000 -0.01141 -0.01143 -2.97284 D10 0.01006 0.00004 0.00000 -0.00833 -0.00833 0.00173 D11 -3.08193 -0.00016 0.00000 0.02266 0.02266 -3.05927 D12 0.96686 -0.00004 0.00000 0.02869 0.02870 0.99556 D13 -0.97200 -0.00040 0.00000 0.02166 0.02167 -0.95033 D14 -0.95506 -0.00006 0.00000 0.01950 0.01950 -0.93555 D15 3.09373 0.00006 0.00000 0.02553 0.02555 3.11928 D16 1.15487 -0.00029 0.00000 0.01850 0.01851 1.17338 D17 1.09762 -0.00008 0.00000 0.01482 0.01502 1.11265 D18 -1.13677 0.00004 0.00000 0.02085 0.02106 -1.11570 D19 -3.07563 -0.00032 0.00000 0.01382 0.01403 -3.06160 D20 -0.62319 0.00032 0.00000 0.05235 0.05242 -0.57077 D21 -2.78824 0.00027 0.00000 0.05738 0.05754 -2.73070 D22 1.47700 0.00028 0.00000 0.05949 0.05955 1.53655 D23 1.14087 0.00037 0.00000 0.04867 0.04854 1.18941 D24 -1.02417 0.00033 0.00000 0.05369 0.05366 -0.97052 D25 -3.04212 0.00033 0.00000 0.05580 0.05567 -2.98645 D26 2.92281 -0.00004 0.00000 0.03445 0.03439 2.95720 D27 0.75776 -0.00009 0.00000 0.03948 0.03951 0.79727 D28 -1.26018 -0.00008 0.00000 0.04159 0.04152 -1.21866 D29 1.14977 0.00001 0.00000 -0.00023 -0.00032 1.14945 D30 -1.82099 -0.00005 0.00000 -0.00326 -0.00338 -1.82437 D31 2.95090 0.00015 0.00000 0.00176 0.00182 2.95272 D32 -0.01985 0.00009 0.00000 -0.00127 -0.00124 -0.02109 D33 -0.57123 0.00004 0.00000 -0.01191 -0.01181 -0.58304 D34 2.74120 -0.00001 0.00000 -0.01494 -0.01487 2.72633 D35 -1.04393 0.00014 0.00000 0.03204 0.03205 -1.01189 D36 3.01328 -0.00007 0.00000 0.03064 0.03067 3.04395 D37 0.91144 -0.00025 0.00000 0.02529 0.02530 0.93674 D38 3.11970 0.00015 0.00000 0.03023 0.03019 -3.13329 D39 0.89373 -0.00005 0.00000 0.02883 0.02882 0.92255 D40 -1.20811 -0.00024 0.00000 0.02348 0.02345 -1.18466 D41 1.06908 0.00057 0.00000 0.03264 0.03246 1.10154 D42 -1.15689 0.00036 0.00000 0.03125 0.03108 -1.12580 D43 3.02446 0.00018 0.00000 0.02589 0.02571 3.05018 D44 2.65003 0.00025 0.00000 0.05987 0.05982 2.70984 D45 -1.61966 0.00026 0.00000 0.06105 0.06110 -1.55857 D46 0.49389 0.00007 0.00000 0.05584 0.05588 0.54977 D47 0.91511 -0.00020 0.00000 0.04108 0.04108 0.95619 D48 2.92860 -0.00019 0.00000 0.04226 0.04236 2.97096 D49 -1.24103 -0.00037 0.00000 0.03704 0.03715 -1.20388 D50 -0.85913 0.00018 0.00000 0.04697 0.04694 -0.81219 D51 1.15436 0.00019 0.00000 0.04815 0.04823 1.20259 D52 -3.01527 0.00001 0.00000 0.04294 0.04301 -2.97226 D53 0.04663 -0.00036 0.00000 -0.03712 -0.03708 0.00955 D54 1.80092 -0.00027 0.00000 -0.02543 -0.02552 1.77540 D55 -1.83294 -0.00025 0.00000 -0.02438 -0.02442 -1.85736 D56 -1.74533 0.00006 0.00000 -0.02118 -0.02105 -1.76638 D57 0.00896 0.00016 0.00000 -0.00949 -0.00949 -0.00053 D58 2.65829 0.00017 0.00000 -0.00844 -0.00839 2.64990 D59 1.89114 -0.00022 0.00000 -0.02171 -0.02163 1.86951 D60 -2.63775 -0.00012 0.00000 -0.01002 -0.01007 -2.64782 D61 0.01158 -0.00011 0.00000 -0.00897 -0.00897 0.00261 D62 -1.20673 0.00004 0.00000 0.00647 0.00631 -1.20043 D63 1.94412 0.00000 0.00000 0.00592 0.00574 1.94986 D64 0.44229 -0.00023 0.00000 0.00443 0.00448 0.44677 D65 -2.69004 -0.00027 0.00000 0.00389 0.00391 -2.68613 D66 3.12215 0.00009 0.00000 0.00458 0.00463 3.12678 D67 -0.01018 0.00005 0.00000 0.00403 0.00406 -0.00612 D68 1.19252 0.00014 0.00000 0.00866 0.00880 1.20132 D69 -1.96555 0.00040 0.00000 0.01355 0.01372 -1.95184 D70 -3.13451 -0.00013 0.00000 0.00624 0.00619 -3.12832 D71 -0.00940 0.00014 0.00000 0.01114 0.01111 0.00171 D72 -0.44953 -0.00009 0.00000 0.00524 0.00520 -0.44433 D73 2.67557 0.00017 0.00000 0.01013 0.01012 2.68569 D74 0.08415 -0.00005 0.00000 -0.07075 -0.07068 0.01347 D75 2.25230 -0.00014 0.00000 -0.07789 -0.07794 2.17437 D76 -1.99783 -0.00008 0.00000 -0.07897 -0.07890 -2.07673 D77 -2.07400 0.00003 0.00000 -0.07376 -0.07364 -2.14764 D78 0.09416 -0.00007 0.00000 -0.08090 -0.08090 0.01326 D79 2.12720 0.00000 0.00000 -0.08198 -0.08186 2.04534 D80 2.18305 -0.00014 0.00000 -0.07697 -0.07697 2.10609 D81 -1.93198 -0.00024 0.00000 -0.08412 -0.08422 -2.01620 D82 0.10107 -0.00017 0.00000 -0.08519 -0.08518 0.01589 D83 0.00427 0.00004 0.00000 0.00296 0.00291 0.00718 D84 -3.12998 0.00000 0.00000 0.00251 0.00244 -3.12754 D85 0.00296 -0.00010 0.00000 -0.00853 -0.00850 -0.00555 D86 3.13155 0.00010 0.00000 -0.00472 -0.00466 3.12689 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.154830 0.001800 NO RMS Displacement 0.031324 0.001200 NO Predicted change in Energy=-1.503102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913921 -0.683372 1.421078 2 6 0 1.303081 -1.357622 0.266417 3 6 0 1.275385 1.355123 0.218840 4 6 0 0.900193 0.713382 1.396653 5 1 0 0.476616 -1.229134 2.271004 6 1 0 0.453258 1.279281 2.228215 7 6 0 -0.360892 -0.746321 -0.967714 8 1 0 0.020739 -1.394271 -1.760627 9 6 0 -0.385300 0.661844 -0.987094 10 1 0 -0.026051 1.302341 -1.796515 11 1 0 1.106558 2.438705 0.106098 12 1 0 1.157593 -2.447595 0.189873 13 6 0 2.318359 0.755684 -0.659655 14 1 0 2.185084 1.113402 -1.715323 15 1 0 3.316882 1.147106 -0.316082 16 6 0 2.340976 -0.767242 -0.625393 17 1 0 2.232996 -1.175729 -1.665253 18 1 0 3.344570 -1.113224 -0.249380 19 6 0 -1.492561 -1.188776 -0.106876 20 6 0 -1.528958 1.089913 -0.135921 21 8 0 -1.936899 -2.271578 0.239409 22 8 0 -2.007831 2.166589 0.181985 23 8 0 -2.169864 -0.053646 0.381052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392588 0.000000 3 C 2.394054 2.713304 0.000000 4 C 1.397035 2.393493 1.392782 0.000000 5 H 1.100666 2.172078 3.395260 2.171929 0.000000 6 H 2.171564 3.394718 2.172379 1.100677 2.508889 7 C 2.708401 2.159994 2.915712 3.051442 3.379915 8 H 3.380295 2.398885 3.612699 3.896672 4.060683 9 C 3.049077 2.915504 2.166284 2.708763 3.864441 10 H 3.896089 3.619072 2.399620 3.376554 4.817235 11 H 3.393176 3.804789 1.102435 2.164453 4.305425 12 H 2.165115 1.102301 3.804652 3.393280 2.505890 13 C 2.893575 2.520805 1.489589 2.498276 3.990022 14 H 3.831614 3.288036 2.151039 3.390480 4.929213 15 H 3.484623 3.266246 2.120642 2.993654 4.517371 16 C 2.496310 1.490335 2.520446 2.890808 3.475384 17 H 3.392317 2.151552 3.297278 3.836714 4.310666 18 H 2.980479 2.119776 3.254765 3.467115 3.819808 19 C 2.895035 2.825504 3.773465 3.406476 3.087653 20 C 3.396533 3.764671 2.839107 2.896779 3.897896 21 O 3.470722 3.366529 4.844807 4.277651 3.322518 22 O 4.265474 4.836252 3.382210 3.470423 4.697597 23 O 3.314805 3.711448 3.725679 3.323406 3.457968 6 7 8 9 10 6 H 0.000000 7 C 3.870384 0.000000 8 H 4.821392 1.092791 0.000000 9 C 3.379738 1.408509 2.234016 0.000000 10 H 4.053236 2.235184 2.697257 1.092913 0.000000 11 H 2.504885 3.667543 4.399473 2.564750 2.488787 12 H 4.305872 2.557369 2.491260 3.665293 4.405538 13 C 3.477434 3.086957 3.333692 2.725031 2.662244 14 H 4.310247 3.240291 3.312833 2.709446 2.220677 15 H 3.832918 4.187567 4.405663 3.793664 3.659369 16 C 3.986830 2.723548 2.658086 3.099305 3.355222 17 H 4.934941 2.720148 2.225069 3.269869 3.355794 18 H 4.496914 3.792238 3.662063 4.196071 4.426021 19 C 3.915377 1.489121 2.251044 2.329293 3.348313 20 C 3.090984 2.329809 3.348492 1.488520 2.249762 21 O 4.719831 2.503468 2.932944 3.537899 4.535331 22 O 3.321345 3.538257 4.535258 2.502722 2.930673 23 O 3.474115 2.360371 3.344071 2.359750 3.343118 11 12 13 14 15 11 H 0.000000 12 H 4.887284 0.000000 13 C 2.210746 3.511420 0.000000 14 H 2.497442 4.167278 1.122569 0.000000 15 H 2.594609 4.223789 1.126189 1.799994 0.000000 16 C 3.512401 2.211027 1.523479 2.179237 2.170898 17 H 4.179794 2.493116 2.179190 2.290180 2.896660 18 H 4.213224 2.599299 2.171232 2.907105 2.261483 19 C 4.467594 2.948898 4.313885 4.627332 5.350781 20 C 2.970481 4.453948 3.897159 4.035984 4.849525 21 O 5.609560 3.099890 5.299043 5.680653 6.292709 22 O 3.127176 5.595594 4.627627 4.721178 5.444262 23 O 4.125816 4.103597 4.677845 4.972159 5.659698 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126184 1.801167 0.000000 19 C 3.891344 4.038376 4.839819 0.000000 20 C 4.320300 4.650192 5.349575 2.279165 0.000000 21 O 4.616397 4.713454 5.429053 1.220578 3.406891 22 O 5.307669 5.706837 6.292173 3.406967 1.220499 23 O 4.676519 4.983133 5.650587 1.409019 1.409166 21 22 23 21 O 0.000000 22 O 4.439105 0.000000 23 O 2.234627 2.235023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845762 0.690365 1.440689 2 6 0 -1.298396 1.354720 0.303563 3 6 0 -1.310461 -1.358536 0.292840 4 6 0 -0.852502 -0.706644 1.435273 5 1 0 -0.347965 1.241038 2.253353 6 1 0 -0.361293 -1.267801 2.244783 7 6 0 0.275328 0.703160 -1.024758 8 1 0 -0.147149 1.345926 -1.801004 9 6 0 0.279413 -0.705343 -1.025655 10 1 0 -0.139199 -1.351319 -1.801502 11 1 0 -1.163810 -2.445840 0.185016 12 1 0 -1.143345 2.441370 0.202486 13 6 0 -2.398979 -0.755889 -0.526198 14 1 0 -2.337941 -1.129507 -1.583007 15 1 0 -3.378838 -1.128291 -0.114500 16 6 0 -2.398779 0.767525 -0.512193 17 1 0 -2.351617 1.160540 -1.562501 18 1 0 -3.371666 1.132891 -0.078271 19 6 0 1.465318 1.140696 -0.243753 20 6 0 1.468981 -1.138465 -0.242696 21 8 0 1.945373 2.221502 0.058265 22 8 0 1.952497 -2.217597 0.059468 23 8 0 2.156863 0.002528 0.216327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572227 0.8579774 0.6511031 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6118910074 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005788 0.000981 -0.000131 Ang= 0.67 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) = -0.514949605142E-01 A.U. after 14 cycles NFock= 13 Conv=0.52D-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 -0.000089530 -0.000248363 0.000284910 2 6 0.000192351 -0.000532631 -0.000215757 3 6 -0.000614875 0.000540078 0.000435961 4 6 0.000170582 0.000418746 -0.000083345 5 1 -0.000031751 0.000026175 -0.000020902 6 1 -0.000026141 0.000026593 -0.000075091 7 6 -0.000505013 0.000544296 -0.000144336 8 1 -0.000012755 -0.000160123 -0.000044324 9 6 0.000388713 -0.000319664 -0.000231536 10 1 -0.000017886 -0.000002789 0.000008291 11 1 0.000032443 0.000013941 -0.000079338 12 1 0.000017250 -0.000130582 0.000033745 13 6 0.000605952 -0.000524004 -0.000206336 14 1 0.000017197 -0.000079237 -0.000004159 15 1 -0.000026465 -0.000121368 0.000095821 16 6 0.000215510 0.000347118 -0.000025643 17 1 0.000089042 0.000092972 -0.000009131 18 1 0.000013166 0.000137487 -0.000069544 19 6 -0.000195034 -0.000109037 0.000230995 20 6 -0.000321872 -0.000053213 0.000094093 21 8 -0.000007183 -0.000040291 -0.000071840 22 8 -0.000091891 0.000110960 0.000087016 23 8 0.000198191 0.000062935 0.000010449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614875 RMS 0.000233203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000662714 RMS 0.000116883 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 6 7 14 16 17 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 --- -0.06870 0.00128 0.00462 0.00651 0.01124 Eigenvalues --- 0.01243 0.01340 0.01528 0.01738 0.01960 Eigenvalues --- 0.02121 0.02449 0.02722 0.02861 0.03399 Eigenvalues --- 0.03522 0.03710 0.03778 0.03916 0.03929 Eigenvalues --- 0.04298 0.04358 0.04438 0.04855 0.05440 Eigenvalues --- 0.06339 0.06878 0.06959 0.07965 0.08221 Eigenvalues --- 0.08490 0.09858 0.10102 0.10307 0.10468 Eigenvalues --- 0.12595 0.13233 0.15339 0.16686 0.26598 Eigenvalues --- 0.28635 0.29601 0.31126 0.31780 0.32256 Eigenvalues --- 0.32363 0.32735 0.33173 0.33443 0.34003 Eigenvalues --- 0.35940 0.36395 0.36590 0.39068 0.40784 Eigenvalues --- 0.41725 0.45591 0.49923 0.55828 0.66776 Eigenvalues --- 0.89401 1.13241 1.15634 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D34 1 0.57220 0.55359 -0.17502 0.13903 0.13241 D33 D6 D60 D65 D73 1 0.12631 -0.12582 -0.12348 -0.11860 0.11464 RFO step: Lambda0=1.257472164D-06 Lambda=-2.09750884D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00618927 RMS(Int)= 0.00002236 Iteration 2 RMS(Cart)= 0.00002781 RMS(Int)= 0.00000611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63161 0.00033 0.00000 0.00129 0.00129 2.63290 R2 2.64001 0.00039 0.00000 0.00027 0.00027 2.64028 R3 2.07996 -0.00002 0.00000 -0.00005 -0.00005 2.07991 R4 4.08180 0.00043 0.00000 0.00288 0.00289 4.08468 R5 2.08305 0.00012 0.00000 0.00018 0.00018 2.08323 R6 2.81632 0.00039 0.00000 0.00010 0.00010 2.81642 R7 2.63198 -0.00019 0.00000 0.00033 0.00034 2.63231 R8 4.09368 0.00016 0.00000 -0.00604 -0.00605 4.08764 R9 2.08330 0.00002 0.00000 -0.00020 -0.00020 2.08310 R10 2.81492 0.00066 0.00000 0.00277 0.00277 2.81768 R11 2.07998 -0.00003 0.00000 -0.00009 -0.00009 2.07989 R12 2.06508 0.00012 0.00000 0.00018 0.00018 2.06526 R13 2.66170 -0.00010 0.00000 0.00049 0.00048 2.66218 R14 2.81403 0.00019 0.00000 0.00038 0.00038 2.81442 R15 2.06531 -0.00001 0.00000 -0.00012 -0.00012 2.06518 R16 2.81290 0.00037 0.00000 0.00159 0.00159 2.81448 R17 2.12135 -0.00002 0.00000 -0.00025 -0.00025 2.12110 R18 2.12819 -0.00004 0.00000 -0.00013 -0.00013 2.12806 R19 2.87896 -0.00029 0.00000 -0.00145 -0.00145 2.87750 R20 2.12107 -0.00003 0.00000 0.00006 0.00006 2.12113 R21 2.12818 -0.00005 0.00000 -0.00012 -0.00012 2.12806 R22 2.30656 0.00002 0.00000 -0.00001 -0.00001 2.30655 R23 2.66266 0.00000 0.00000 -0.00022 -0.00022 2.66244 R24 2.30641 0.00016 0.00000 0.00014 0.00014 2.30655 R25 2.66294 -0.00003 0.00000 -0.00053 -0.00053 2.66241 A1 2.06272 -0.00002 0.00000 0.00094 0.00093 2.06365 A2 2.10740 0.00003 0.00000 -0.00035 -0.00035 2.10705 A3 2.10058 -0.00001 0.00000 -0.00068 -0.00067 2.09990 A4 1.69253 -0.00023 0.00000 -0.00400 -0.00400 1.68853 A5 2.09376 0.00002 0.00000 -0.00051 -0.00051 2.09325 A6 2.09321 -0.00012 0.00000 0.00013 0.00012 2.09333 A7 1.70974 0.00005 0.00000 0.00252 0.00252 1.71226 A8 1.65337 0.00022 0.00000 0.00117 0.00117 1.65454 A9 2.02871 0.00008 0.00000 0.00056 0.00056 2.02927 A10 1.68786 -0.00011 0.00000 -0.00001 -0.00001 1.68785 A11 2.09222 0.00005 0.00000 0.00350 0.00349 2.09571 A12 2.09662 -0.00012 0.00000 -0.00396 -0.00396 2.09266 A13 1.71149 0.00002 0.00000 -0.00018 -0.00017 1.71132 A14 1.65054 0.00013 0.00000 0.00418 0.00417 1.65472 A15 2.02912 0.00006 0.00000 -0.00110 -0.00110 2.02803 A16 2.06327 0.00004 0.00000 0.00012 0.00012 2.06339 A17 2.09996 0.00004 0.00000 0.00030 0.00031 2.10027 A18 2.10759 -0.00008 0.00000 -0.00068 -0.00068 2.10691 A19 1.54853 -0.00001 0.00000 -0.00070 -0.00070 1.54783 A20 1.87984 -0.00003 0.00000 -0.00138 -0.00139 1.87845 A21 1.74270 0.00000 0.00000 0.00224 0.00225 1.74495 A22 2.20044 -0.00003 0.00000 0.00076 0.00076 2.20119 A23 2.10444 -0.00003 0.00000 -0.00134 -0.00133 2.10310 A24 1.86694 0.00007 0.00000 0.00054 0.00053 1.86748 A25 1.87445 0.00014 0.00000 0.00245 0.00243 1.87688 A26 1.54353 -0.00001 0.00000 0.00273 0.00274 1.54627 A27 1.75040 -0.00008 0.00000 -0.00383 -0.00383 1.74657 A28 2.20235 -0.00005 0.00000 -0.00040 -0.00041 2.20194 A29 1.86811 -0.00004 0.00000 -0.00091 -0.00091 1.86721 A30 2.10310 0.00006 0.00000 0.00044 0.00044 2.10353 A31 1.92117 0.00002 0.00000 -0.00058 -0.00057 1.92060 A32 1.87655 -0.00003 0.00000 -0.00160 -0.00159 1.87496 A33 1.98166 0.00012 0.00000 0.00123 0.00120 1.98287 A34 1.85605 0.00006 0.00000 0.00196 0.00195 1.85801 A35 1.91926 -0.00015 0.00000 -0.00013 -0.00012 1.91914 A36 1.90436 -0.00002 0.00000 -0.00086 -0.00085 1.90352 A37 1.98135 0.00003 0.00000 0.00033 0.00031 1.98165 A38 1.92113 0.00009 0.00000 0.00054 0.00055 1.92168 A39 1.87456 0.00006 0.00000 0.00114 0.00114 1.87570 A40 1.91935 -0.00012 0.00000 -0.00035 -0.00034 1.91901 A41 1.90482 -0.00006 0.00000 -0.00087 -0.00086 1.90396 A42 1.85798 0.00000 0.00000 -0.00085 -0.00086 1.85712 A43 2.35216 -0.00002 0.00000 -0.00027 -0.00027 2.35189 A44 1.90299 -0.00007 0.00000 -0.00025 -0.00025 1.90274 A45 2.02801 0.00010 0.00000 0.00051 0.00051 2.02852 A46 2.35194 0.00011 0.00000 -0.00002 -0.00002 2.35192 A47 1.90270 -0.00007 0.00000 0.00019 0.00019 1.90289 A48 2.02849 -0.00003 0.00000 -0.00015 -0.00015 2.02834 A49 1.88400 0.00011 0.00000 0.00042 0.00042 1.88441 D1 -1.14939 -0.00005 0.00000 -0.00035 -0.00035 -1.14974 D2 -2.95389 0.00003 0.00000 -0.00071 -0.00072 -2.95461 D3 0.58851 0.00005 0.00000 -0.00136 -0.00136 0.58714 D4 1.82360 -0.00007 0.00000 -0.00104 -0.00103 1.82257 D5 0.01910 0.00000 0.00000 -0.00140 -0.00140 0.01770 D6 -2.72168 0.00003 0.00000 -0.00205 -0.00205 -2.72373 D7 0.00084 0.00001 0.00000 -0.00097 -0.00096 -0.00012 D8 2.97541 -0.00002 0.00000 -0.00276 -0.00276 2.97266 D9 -2.97284 0.00003 0.00000 -0.00031 -0.00031 -2.97316 D10 0.00173 0.00000 0.00000 -0.00211 -0.00211 -0.00037 D11 -3.05927 0.00003 0.00000 0.00710 0.00710 -3.05218 D12 0.99556 0.00007 0.00000 0.00686 0.00685 1.00242 D13 -0.95033 0.00000 0.00000 0.00578 0.00578 -0.94455 D14 -0.93555 0.00001 0.00000 0.00619 0.00619 -0.92937 D15 3.11928 0.00005 0.00000 0.00595 0.00595 3.12523 D16 1.17338 -0.00002 0.00000 0.00487 0.00487 1.17826 D17 1.11265 0.00015 0.00000 0.00742 0.00743 1.12007 D18 -1.11570 0.00019 0.00000 0.00718 0.00718 -1.10852 D19 -3.06160 0.00012 0.00000 0.00610 0.00611 -3.05549 D20 -0.57077 -0.00002 0.00000 0.00953 0.00952 -0.56125 D21 -2.73070 0.00005 0.00000 0.00933 0.00933 -2.72137 D22 1.53655 -0.00003 0.00000 0.00943 0.00943 1.54598 D23 1.18941 -0.00018 0.00000 0.00558 0.00557 1.19498 D24 -0.97052 -0.00011 0.00000 0.00538 0.00538 -0.96514 D25 -2.98645 -0.00018 0.00000 0.00548 0.00547 -2.98097 D26 2.95720 0.00001 0.00000 0.00914 0.00913 2.96633 D27 0.79727 0.00008 0.00000 0.00894 0.00894 0.80621 D28 -1.21866 0.00000 0.00000 0.00904 0.00904 -1.20962 D29 1.14945 0.00003 0.00000 0.00066 0.00065 1.15010 D30 -1.82437 0.00005 0.00000 0.00236 0.00235 -1.82201 D31 2.95272 0.00000 0.00000 0.00134 0.00135 2.95407 D32 -0.02109 0.00003 0.00000 0.00304 0.00305 -0.01805 D33 -0.58304 -0.00004 0.00000 -0.00340 -0.00339 -0.58643 D34 2.72633 -0.00001 0.00000 -0.00170 -0.00169 2.72464 D35 -1.01189 -0.00002 0.00000 0.00651 0.00651 -1.00538 D36 3.04395 0.00000 0.00000 0.00541 0.00540 3.04936 D37 0.93674 -0.00005 0.00000 0.00472 0.00472 0.94147 D38 -3.13329 -0.00005 0.00000 0.00293 0.00294 -3.13036 D39 0.92255 -0.00003 0.00000 0.00183 0.00183 0.92438 D40 -1.18466 -0.00008 0.00000 0.00115 0.00115 -1.18351 D41 1.10154 -0.00014 0.00000 0.00324 0.00324 1.10479 D42 -1.12580 -0.00011 0.00000 0.00215 0.00214 -1.12367 D43 3.05018 -0.00017 0.00000 0.00146 0.00145 3.05163 D44 2.70984 0.00000 0.00000 0.01178 0.01176 2.72161 D45 -1.55857 0.00007 0.00000 0.01291 0.01290 -1.54566 D46 0.54977 0.00010 0.00000 0.01149 0.01148 0.56126 D47 0.95619 0.00007 0.00000 0.01001 0.01002 0.96620 D48 2.97096 0.00014 0.00000 0.01114 0.01115 2.98212 D49 -1.20388 0.00016 0.00000 0.00972 0.00973 -1.19415 D50 -0.81219 -0.00003 0.00000 0.00824 0.00824 -0.80395 D51 1.20259 0.00003 0.00000 0.00937 0.00938 1.21197 D52 -2.97226 0.00006 0.00000 0.00795 0.00796 -2.96430 D53 0.00955 -0.00011 0.00000 -0.00805 -0.00806 0.00149 D54 1.77540 -0.00003 0.00000 -0.00265 -0.00265 1.77274 D55 -1.85736 -0.00006 0.00000 -0.00436 -0.00437 -1.86172 D56 -1.76638 -0.00006 0.00000 -0.00637 -0.00637 -1.77275 D57 -0.00053 0.00002 0.00000 -0.00096 -0.00097 -0.00150 D58 2.64990 -0.00001 0.00000 -0.00268 -0.00268 2.64722 D59 1.86951 -0.00008 0.00000 -0.00587 -0.00587 1.86364 D60 -2.64782 -0.00001 0.00000 -0.00046 -0.00047 -2.64829 D61 0.00261 -0.00004 0.00000 -0.00218 -0.00218 0.00043 D62 -1.20043 -0.00002 0.00000 -0.00133 -0.00133 -1.20176 D63 1.94986 -0.00001 0.00000 -0.00011 -0.00011 1.94975 D64 0.44677 -0.00004 0.00000 -0.00109 -0.00109 0.44568 D65 -2.68613 -0.00003 0.00000 0.00013 0.00013 -2.68600 D66 3.12678 -0.00001 0.00000 -0.00088 -0.00088 3.12590 D67 -0.00612 0.00000 0.00000 0.00034 0.00034 -0.00578 D68 1.20132 -0.00007 0.00000 0.00078 0.00079 1.20211 D69 -1.95184 -0.00004 0.00000 0.00251 0.00252 -1.94932 D70 -3.12832 0.00004 0.00000 0.00162 0.00162 -3.12670 D71 0.00171 0.00007 0.00000 0.00335 0.00335 0.00506 D72 -0.44433 -0.00003 0.00000 -0.00023 -0.00024 -0.44457 D73 2.68569 0.00000 0.00000 0.00150 0.00150 2.68719 D74 0.01347 -0.00001 0.00000 -0.01358 -0.01359 -0.00012 D75 2.17437 0.00003 0.00000 -0.01290 -0.01291 2.16146 D76 -2.07673 -0.00007 0.00000 -0.01463 -0.01463 -2.09137 D77 -2.14764 -0.00001 0.00000 -0.01363 -0.01363 -2.16127 D78 0.01326 0.00003 0.00000 -0.01295 -0.01295 0.00031 D79 2.04534 -0.00007 0.00000 -0.01468 -0.01467 2.03067 D80 2.10609 0.00001 0.00000 -0.01542 -0.01542 2.09066 D81 -2.01620 0.00006 0.00000 -0.01474 -0.01475 -2.03095 D82 0.01589 -0.00005 0.00000 -0.01647 -0.01647 -0.00058 D83 0.00718 0.00004 0.00000 0.00177 0.00177 0.00895 D84 -3.12754 0.00005 0.00000 0.00274 0.00274 -3.12480 D85 -0.00555 -0.00007 0.00000 -0.00313 -0.00313 -0.00868 D86 3.12689 -0.00004 0.00000 -0.00176 -0.00176 3.12513 Item Value Threshold Converged? Maximum Force 0.000663 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.033962 0.001800 NO RMS Displacement 0.006188 0.001200 NO Predicted change in Energy=-9.897987D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914700 -0.685013 1.418373 2 6 0 1.306528 -1.359012 0.263643 3 6 0 1.270668 1.355491 0.217191 4 6 0 0.896188 0.711836 1.394396 5 1 0 0.478299 -1.231905 2.268005 6 1 0 0.444846 1.276143 2.224600 7 6 0 -0.363784 -0.749297 -0.965373 8 1 0 0.013264 -1.401422 -1.757188 9 6 0 -0.384384 0.659120 -0.988960 10 1 0 -0.025200 1.295780 -1.801343 11 1 0 1.100927 2.438535 0.101700 12 1 0 1.164874 -2.449679 0.188436 13 6 0 2.321504 0.757186 -0.655170 14 1 0 2.198726 1.120814 -1.709952 15 1 0 3.316890 1.144307 -0.298110 16 6 0 2.341605 -0.765170 -0.629229 17 1 0 2.229256 -1.167494 -1.671062 18 1 0 3.346768 -1.113974 -0.260269 19 6 0 -1.494182 -1.186847 -0.100019 20 6 0 -1.527266 1.091793 -0.137601 21 8 0 -1.940272 -2.267829 0.249672 22 8 0 -2.004644 2.170225 0.176876 23 8 0 -2.167455 -0.048725 0.386173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393271 0.000000 3 C 2.394412 2.715138 0.000000 4 C 1.397177 2.394868 1.392960 0.000000 5 H 1.100642 2.172461 3.395336 2.171625 0.000000 6 H 2.171842 3.395863 2.172088 1.100631 2.508647 7 C 2.705716 2.161522 2.915480 3.048106 3.375907 8 H 3.377871 2.399602 3.616602 3.895882 4.055511 9 C 3.047879 2.915657 2.163084 2.706110 3.863680 10 H 3.895321 3.617401 2.399442 3.376788 4.816877 11 H 3.394828 3.806555 1.102331 2.166673 4.307282 12 H 2.165497 1.102395 3.806749 3.394364 2.505786 13 C 2.891127 2.520454 1.491053 2.496859 3.987335 14 H 3.833556 3.292511 2.151801 3.391290 4.931460 15 H 3.473218 3.259406 2.120651 2.985198 4.504324 16 C 2.497030 1.490387 2.522011 2.892376 3.476164 17 H 3.391969 2.152020 3.293911 3.834838 4.311177 18 H 2.986101 2.120638 3.261352 3.475175 3.825466 19 C 2.891378 2.829464 3.769416 3.398844 3.082248 20 C 3.397247 3.768001 2.832639 2.892146 3.899847 21 O 3.467281 3.371625 4.841450 4.270164 3.316066 22 O 4.268052 4.840135 3.375364 3.467575 4.702374 23 O 3.312096 3.714893 3.717669 3.313740 3.455607 6 7 8 9 10 6 H 0.000000 7 C 3.864223 0.000000 8 H 4.817702 1.092887 0.000000 9 C 3.375694 1.408765 2.234755 0.000000 10 H 4.053338 2.235134 2.697838 1.092848 0.000000 11 H 2.507648 3.666919 4.402697 2.561641 2.489101 12 H 4.306524 2.561127 2.492088 3.667574 4.404993 13 C 3.476238 3.094590 3.346940 2.728161 2.666612 14 H 4.310559 3.258553 3.337686 2.721296 2.232670 15 H 3.824929 4.192653 4.418551 3.796329 3.667728 16 C 3.988608 2.726238 2.664260 3.096615 3.350095 17 H 4.932713 2.719695 2.229969 3.260812 3.341746 18 H 4.506482 3.794516 3.665466 4.194800 4.421763 19 C 3.902564 1.489325 2.250476 2.330120 3.349007 20 C 3.082726 2.329916 3.348494 1.489361 2.250744 21 O 4.706258 2.503516 2.931630 3.538648 4.535799 22 O 3.315503 3.538469 4.535330 2.503569 2.931929 23 O 3.458208 2.360235 3.343549 2.360376 3.343976 11 12 13 14 15 11 H 0.000000 12 H 4.889401 0.000000 13 C 2.211242 3.511901 0.000000 14 H 2.494721 4.173864 1.122437 0.000000 15 H 2.597185 4.217183 1.126121 1.801150 0.000000 16 C 3.512444 2.211525 1.522710 2.178373 2.169544 17 H 4.173638 2.496926 2.178289 2.288842 2.900409 18 H 4.218428 2.597326 2.169874 2.900665 2.258795 19 C 4.463034 2.957791 4.318208 4.642710 5.349760 20 C 2.962832 4.460487 3.897803 4.044273 4.847099 21 O 5.605412 3.111070 5.303979 5.696871 6.291303 22 O 3.118046 5.602633 4.626504 4.725432 5.440299 23 O 4.117002 4.111946 4.678102 4.982479 5.654168 16 17 18 19 20 16 C 0.000000 17 H 1.122454 0.000000 18 H 1.126120 1.800565 0.000000 19 C 3.895014 4.041353 4.844149 0.000000 20 C 4.319510 4.644064 5.351323 2.279190 0.000000 21 O 4.622221 4.720691 5.435459 1.220575 3.406995 22 O 5.306245 5.699224 6.294018 3.406931 1.220575 23 O 4.677174 4.981458 5.653255 1.408902 1.408887 21 22 23 21 O 0.000000 22 O 4.439118 0.000000 23 O 2.234875 2.234737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845185 0.696214 1.436618 2 6 0 -1.302806 1.356571 0.298323 3 6 0 -1.304165 -1.358565 0.296256 4 6 0 -0.845830 -0.700962 1.435477 5 1 0 -0.347592 1.250886 2.246651 6 1 0 -0.348561 -1.257760 2.244235 7 6 0 0.276212 0.704128 -1.025760 8 1 0 -0.143326 1.348336 -1.802540 9 6 0 0.277530 -0.704636 -1.026449 10 1 0 -0.141720 -1.349501 -1.802782 11 1 0 -1.155924 -2.445566 0.188613 12 1 0 -1.152648 2.443829 0.195375 13 6 0 -2.401928 -0.760277 -0.516277 14 1 0 -2.352614 -1.142710 -1.570402 15 1 0 -3.376762 -1.127890 -0.088834 16 6 0 -2.401162 0.762432 -0.515229 17 1 0 -2.351784 1.146132 -1.568908 18 1 0 -3.375727 1.130905 -0.087914 19 6 0 1.465925 1.140261 -0.243162 20 6 0 1.467850 -1.138929 -0.243682 21 8 0 1.947372 2.220611 0.058258 22 8 0 1.951085 -2.218505 0.057649 23 8 0 2.155045 0.001133 0.217821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577530 0.8582195 0.6510033 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6264995558 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000899 -0.000421 -0.000157 Ang= 0.12 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) = -0.515035236822E-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 0.000094721 -0.000080680 -0.000086456 2 6 -0.000175314 0.000062124 0.000177110 3 6 0.000225080 -0.000337146 -0.000417117 4 6 -0.000017064 0.000097259 0.000005023 5 1 0.000004370 -0.000014336 -0.000011492 6 1 0.000003955 -0.000014444 0.000025789 7 6 -0.000132166 0.000201721 0.000004667 8 1 0.000029051 -0.000038173 -0.000009975 9 6 -0.000043141 -0.000243931 0.000200863 10 1 -0.000007573 0.000006099 -0.000024124 11 1 -0.000056317 -0.000027839 0.000120459 12 1 -0.000018278 0.000013590 -0.000048246 13 6 -0.000136475 0.000357456 0.000163200 14 1 0.000026624 -0.000024265 -0.000002611 15 1 0.000004047 0.000024758 -0.000024885 16 6 0.000056552 -0.000037441 0.000018631 17 1 -0.000033261 -0.000003686 0.000005040 18 1 0.000010978 0.000010154 0.000034331 19 6 0.000060106 0.000008075 -0.000059343 20 6 0.000141875 0.000054843 -0.000080489 21 8 -0.000009858 0.000016974 -0.000002252 22 8 -0.000009829 0.000001940 -0.000016096 23 8 -0.000018080 -0.000033051 0.000027972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000417117 RMS 0.000110688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000296611 RMS 0.000042705 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 6 7 14 16 17 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 --- -0.06853 0.00051 0.00381 0.00628 0.01119 Eigenvalues --- 0.01222 0.01328 0.01510 0.01710 0.01970 Eigenvalues --- 0.02114 0.02444 0.02694 0.02857 0.03389 Eigenvalues --- 0.03532 0.03708 0.03767 0.03915 0.03921 Eigenvalues --- 0.04294 0.04359 0.04427 0.04845 0.05446 Eigenvalues --- 0.06322 0.06880 0.06970 0.07949 0.08219 Eigenvalues --- 0.08485 0.09879 0.10101 0.10293 0.10469 Eigenvalues --- 0.12601 0.13239 0.15371 0.16712 0.26613 Eigenvalues --- 0.28680 0.29626 0.31128 0.31782 0.32257 Eigenvalues --- 0.32363 0.32738 0.33197 0.33442 0.34006 Eigenvalues --- 0.35976 0.36397 0.36596 0.39079 0.40788 Eigenvalues --- 0.41795 0.45714 0.49942 0.55822 0.66739 Eigenvalues --- 0.89353 1.13242 1.15633 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D34 1 0.57491 0.54779 -0.17688 0.14196 0.13156 D60 D33 D6 D65 D73 1 -0.12567 0.12527 -0.12420 -0.12131 0.11816 RFO step: Lambda0=9.452765362D-09 Lambda=-3.95274100D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526356 RMS(Int)= 0.00001286 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63290 -0.00018 0.00000 -0.00096 -0.00095 2.63195 R2 2.64028 -0.00001 0.00000 -0.00021 -0.00021 2.64008 R3 2.07991 0.00000 0.00000 0.00001 0.00001 2.07992 R4 4.08468 0.00000 0.00000 0.00304 0.00304 4.08773 R5 2.08323 -0.00001 0.00000 -0.00004 -0.00004 2.08319 R6 2.81642 0.00004 0.00000 0.00050 0.00050 2.81692 R7 2.63231 0.00001 0.00000 -0.00005 -0.00005 2.63227 R8 4.08764 -0.00003 0.00000 -0.00239 -0.00238 4.08525 R9 2.08310 -0.00003 0.00000 0.00014 0.00014 2.08324 R10 2.81768 -0.00030 0.00000 -0.00230 -0.00230 2.81538 R11 2.07989 0.00001 0.00000 0.00002 0.00002 2.07991 R12 2.06526 0.00004 0.00000 0.00009 0.00009 2.06535 R13 2.66218 -0.00018 0.00000 0.00003 0.00002 2.66220 R14 2.81442 -0.00007 0.00000 -0.00012 -0.00012 2.81429 R15 2.06518 0.00002 0.00000 0.00027 0.00027 2.06545 R16 2.81448 -0.00012 0.00000 -0.00098 -0.00098 2.81350 R17 2.12110 -0.00001 0.00000 -0.00010 -0.00010 2.12099 R18 2.12806 0.00000 0.00000 0.00014 0.00014 2.12820 R19 2.87750 0.00008 0.00000 0.00101 0.00101 2.87851 R20 2.12113 0.00000 0.00000 0.00008 0.00008 2.12121 R21 2.12806 0.00002 0.00000 -0.00015 -0.00015 2.12791 R22 2.30655 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R23 2.66244 -0.00002 0.00000 0.00023 0.00023 2.66267 R24 2.30655 0.00000 0.00000 0.00003 0.00003 2.30658 R25 2.66241 0.00002 0.00000 0.00054 0.00054 2.66295 A1 2.06365 -0.00002 0.00000 -0.00042 -0.00042 2.06323 A2 2.10705 -0.00001 0.00000 -0.00026 -0.00026 2.10679 A3 2.09990 0.00003 0.00000 0.00057 0.00057 2.10047 A4 1.68853 0.00002 0.00000 -0.00087 -0.00087 1.68766 A5 2.09325 0.00001 0.00000 0.00083 0.00083 2.09408 A6 2.09333 -0.00003 0.00000 0.00103 0.00103 2.09437 A7 1.71226 -0.00002 0.00000 -0.00075 -0.00075 1.71151 A8 1.65454 0.00000 0.00000 -0.00101 -0.00102 1.65353 A9 2.02927 0.00001 0.00000 -0.00085 -0.00084 2.02843 A10 1.68785 -0.00004 0.00000 0.00148 0.00148 1.68933 A11 2.09571 -0.00007 0.00000 -0.00373 -0.00372 2.09199 A12 2.09266 0.00007 0.00000 0.00012 0.00011 2.09277 A13 1.71132 0.00000 0.00000 -0.00089 -0.00089 1.71043 A14 1.65472 0.00008 0.00000 0.00195 0.00195 1.65667 A15 2.02803 -0.00001 0.00000 0.00265 0.00265 2.03068 A16 2.06339 -0.00001 0.00000 -0.00023 -0.00023 2.06316 A17 2.10027 -0.00002 0.00000 -0.00043 -0.00042 2.09985 A18 2.10691 0.00004 0.00000 0.00062 0.00062 2.10753 A19 1.54783 0.00003 0.00000 -0.00189 -0.00189 1.54594 A20 1.87845 -0.00002 0.00000 -0.00159 -0.00160 1.87686 A21 1.74495 -0.00003 0.00000 0.00295 0.00295 1.74790 A22 2.20119 -0.00001 0.00000 -0.00002 -0.00002 2.20118 A23 2.10310 -0.00001 0.00000 0.00080 0.00080 2.10391 A24 1.86748 0.00003 0.00000 -0.00029 -0.00028 1.86719 A25 1.87688 0.00003 0.00000 0.00098 0.00097 1.87785 A26 1.54627 -0.00002 0.00000 0.00093 0.00093 1.54721 A27 1.74657 0.00000 0.00000 -0.00237 -0.00236 1.74420 A28 2.20194 0.00000 0.00000 -0.00039 -0.00039 2.20154 A29 1.86721 0.00003 0.00000 0.00046 0.00046 1.86766 A30 2.10353 -0.00003 0.00000 0.00002 0.00002 2.10356 A31 1.92060 0.00005 0.00000 0.00185 0.00186 1.92246 A32 1.87496 0.00002 0.00000 0.00011 0.00011 1.87508 A33 1.98287 -0.00007 0.00000 -0.00149 -0.00151 1.98136 A34 1.85801 -0.00002 0.00000 -0.00035 -0.00035 1.85766 A35 1.91914 0.00000 0.00000 -0.00036 -0.00036 1.91878 A36 1.90352 0.00004 0.00000 0.00030 0.00031 1.90382 A37 1.98165 0.00002 0.00000 0.00054 0.00052 1.98217 A38 1.92168 -0.00002 0.00000 -0.00128 -0.00128 1.92040 A39 1.87570 -0.00001 0.00000 0.00063 0.00063 1.87634 A40 1.91901 -0.00002 0.00000 -0.00050 -0.00050 1.91851 A41 1.90396 0.00001 0.00000 -0.00002 -0.00002 1.90394 A42 1.85712 0.00002 0.00000 0.00069 0.00069 1.85781 A43 2.35189 0.00002 0.00000 0.00016 0.00016 2.35205 A44 1.90274 -0.00001 0.00000 0.00014 0.00014 1.90288 A45 2.02852 -0.00001 0.00000 -0.00030 -0.00030 2.02822 A46 2.35192 0.00000 0.00000 0.00007 0.00007 2.35199 A47 1.90289 0.00000 0.00000 -0.00003 -0.00003 1.90286 A48 2.02834 0.00000 0.00000 -0.00004 -0.00004 2.02830 A49 1.88441 -0.00005 0.00000 -0.00029 -0.00029 1.88412 D1 -1.14974 0.00001 0.00000 0.00001 0.00001 -1.14973 D2 -2.95461 0.00001 0.00000 0.00122 0.00122 -2.95339 D3 0.58714 0.00002 0.00000 -0.00149 -0.00149 0.58565 D4 1.82257 -0.00001 0.00000 -0.00066 -0.00065 1.82191 D5 0.01770 -0.00001 0.00000 0.00056 0.00056 0.01826 D6 -2.72373 0.00000 0.00000 -0.00215 -0.00216 -2.72589 D7 -0.00012 -0.00002 0.00000 -0.00141 -0.00141 -0.00154 D8 2.97266 -0.00003 0.00000 -0.00156 -0.00156 2.97110 D9 -2.97316 0.00000 0.00000 -0.00067 -0.00067 -2.97382 D10 -0.00037 -0.00001 0.00000 -0.00081 -0.00082 -0.00119 D11 -3.05218 0.00000 0.00000 0.00512 0.00512 -3.04706 D12 1.00242 0.00001 0.00000 0.00620 0.00620 1.00862 D13 -0.94455 -0.00001 0.00000 0.00580 0.00580 -0.93875 D14 -0.92937 0.00002 0.00000 0.00560 0.00560 -0.92377 D15 3.12523 0.00002 0.00000 0.00668 0.00668 3.13191 D16 1.17826 0.00001 0.00000 0.00628 0.00628 1.18454 D17 1.12007 0.00002 0.00000 0.00440 0.00440 1.12447 D18 -1.10852 0.00003 0.00000 0.00548 0.00549 -1.10304 D19 -3.05549 0.00001 0.00000 0.00508 0.00509 -3.05040 D20 -0.56125 -0.00004 0.00000 0.00724 0.00724 -0.55401 D21 -2.72137 -0.00002 0.00000 0.00849 0.00849 -2.71288 D22 1.54598 -0.00003 0.00000 0.00799 0.00799 1.55397 D23 1.19498 -0.00002 0.00000 0.00581 0.00581 1.20079 D24 -0.96514 0.00000 0.00000 0.00706 0.00706 -0.95808 D25 -2.98097 0.00000 0.00000 0.00656 0.00655 -2.97442 D26 2.96633 -0.00003 0.00000 0.00428 0.00428 2.97061 D27 0.80621 -0.00001 0.00000 0.00553 0.00553 0.81174 D28 -1.20962 -0.00002 0.00000 0.00502 0.00502 -1.20460 D29 1.15010 0.00002 0.00000 0.00059 0.00059 1.15069 D30 -1.82201 0.00003 0.00000 0.00085 0.00085 -1.82117 D31 2.95407 -0.00003 0.00000 -0.00049 -0.00050 2.95357 D32 -0.01805 -0.00002 0.00000 -0.00024 -0.00024 -0.01829 D33 -0.58643 -0.00007 0.00000 -0.00262 -0.00262 -0.58905 D34 2.72464 -0.00006 0.00000 -0.00236 -0.00236 2.72228 D35 -1.00538 -0.00003 0.00000 0.00555 0.00555 -0.99982 D36 3.04936 -0.00003 0.00000 0.00541 0.00541 3.05476 D37 0.94147 0.00001 0.00000 0.00539 0.00539 0.94685 D38 -3.13036 0.00005 0.00000 0.00925 0.00925 -3.12110 D39 0.92438 0.00005 0.00000 0.00911 0.00911 0.93348 D40 -1.18351 0.00009 0.00000 0.00909 0.00909 -1.17442 D41 1.10479 0.00005 0.00000 0.00629 0.00629 1.11108 D42 -1.12367 0.00005 0.00000 0.00615 0.00615 -1.11752 D43 3.05163 0.00009 0.00000 0.00613 0.00613 3.05776 D44 2.72161 0.00001 0.00000 0.00813 0.00813 2.72974 D45 -1.54566 0.00002 0.00000 0.00874 0.00874 -1.53692 D46 0.56126 0.00003 0.00000 0.00827 0.00827 0.56953 D47 0.96620 -0.00001 0.00000 0.00520 0.00520 0.97140 D48 2.98212 0.00000 0.00000 0.00581 0.00581 2.98793 D49 -1.19415 0.00002 0.00000 0.00534 0.00534 -1.18881 D50 -0.80395 -0.00004 0.00000 0.00469 0.00469 -0.79926 D51 1.21197 -0.00003 0.00000 0.00531 0.00530 1.21727 D52 -2.96430 -0.00001 0.00000 0.00483 0.00483 -2.95947 D53 0.00149 0.00005 0.00000 -0.00657 -0.00657 -0.00508 D54 1.77274 0.00004 0.00000 -0.00473 -0.00473 1.76801 D55 -1.86172 0.00003 0.00000 -0.00450 -0.00450 -1.86622 D56 -1.77275 0.00003 0.00000 -0.00277 -0.00277 -1.77552 D57 -0.00150 0.00002 0.00000 -0.00093 -0.00093 -0.00243 D58 2.64722 0.00001 0.00000 -0.00070 -0.00070 2.64653 D59 1.86364 0.00002 0.00000 -0.00402 -0.00402 1.85962 D60 -2.64829 0.00001 0.00000 -0.00218 -0.00218 -2.65047 D61 0.00043 0.00000 0.00000 -0.00195 -0.00195 -0.00152 D62 -1.20176 -0.00002 0.00000 -0.00006 -0.00006 -1.20182 D63 1.94975 -0.00002 0.00000 0.00031 0.00031 1.95005 D64 0.44568 0.00000 0.00000 -0.00033 -0.00033 0.44536 D65 -2.68600 -0.00001 0.00000 0.00004 0.00004 -2.68596 D66 3.12590 0.00001 0.00000 0.00058 0.00059 3.12649 D67 -0.00578 0.00000 0.00000 0.00095 0.00095 -0.00483 D68 1.20211 -0.00002 0.00000 0.00187 0.00187 1.20398 D69 -1.94932 -0.00003 0.00000 0.00208 0.00209 -1.94723 D70 -3.12670 0.00002 0.00000 0.00213 0.00213 -3.12457 D71 0.00506 0.00000 0.00000 0.00234 0.00234 0.00740 D72 -0.44457 0.00002 0.00000 0.00220 0.00220 -0.44237 D73 2.68719 0.00000 0.00000 0.00241 0.00241 2.68960 D74 -0.00012 0.00001 0.00000 -0.01000 -0.01000 -0.01012 D75 2.16146 -0.00002 0.00000 -0.01168 -0.01168 2.14978 D76 -2.09137 0.00000 0.00000 -0.01114 -0.01113 -2.10250 D77 -2.16127 0.00000 0.00000 -0.01107 -0.01107 -2.17233 D78 0.00031 -0.00002 0.00000 -0.01274 -0.01274 -0.01243 D79 2.03067 0.00000 0.00000 -0.01220 -0.01220 2.01847 D80 2.09066 0.00001 0.00000 -0.01062 -0.01062 2.08005 D81 -2.03095 -0.00001 0.00000 -0.01229 -0.01229 -2.04324 D82 -0.00058 0.00001 0.00000 -0.01175 -0.01175 -0.01233 D83 0.00895 0.00000 0.00000 0.00052 0.00052 0.00946 D84 -3.12480 0.00000 0.00000 0.00081 0.00081 -3.12399 D85 -0.00868 0.00000 0.00000 -0.00174 -0.00174 -0.01042 D86 3.12513 -0.00002 0.00000 -0.00157 -0.00157 3.12356 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.019975 0.001800 NO RMS Displacement 0.005264 0.001200 NO Predicted change in Energy=-1.977399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.917127 -0.687330 1.418456 2 6 0 1.309593 -1.359595 0.263540 3 6 0 1.268179 1.353676 0.217239 4 6 0 0.894853 0.709353 1.394416 5 1 0 0.482528 -1.235898 2.267940 6 1 0 0.441375 1.272071 2.224545 7 6 0 -0.365548 -0.752705 -0.963132 8 1 0 0.010405 -1.408056 -1.752868 9 6 0 -0.383037 0.655687 -0.990971 10 1 0 -0.021220 1.288854 -1.805108 11 1 0 1.093561 2.436355 0.104956 12 1 0 1.170235 -2.450431 0.186802 13 6 0 2.322484 0.760248 -0.652183 14 1 0 2.206437 1.127827 -1.706299 15 1 0 3.316234 1.145209 -0.288062 16 6 0 2.340828 -0.762755 -0.632213 17 1 0 2.220936 -1.160424 -1.675036 18 1 0 3.347745 -1.114181 -0.270839 19 6 0 -1.496235 -1.184692 -0.095475 20 6 0 -1.525356 1.093914 -0.142610 21 8 0 -1.944505 -2.263351 0.258556 22 8 0 -2.001510 2.174491 0.166380 23 8 0 -2.167257 -0.043406 0.386757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392767 0.000000 3 C 2.394131 2.713982 0.000000 4 C 1.397068 2.394042 1.392935 0.000000 5 H 1.100648 2.171855 3.395367 2.171880 0.000000 6 H 2.171491 3.394850 2.172450 1.100640 2.508683 7 C 2.705825 2.163131 2.915335 3.047008 3.375282 8 H 3.376224 2.399196 3.618077 3.895005 4.052090 9 C 3.049502 2.915503 2.161822 2.706650 3.866239 10 H 3.895788 3.614505 2.399300 3.378160 4.818491 11 H 3.393202 3.805398 1.102403 2.164423 4.305497 12 H 2.165538 1.102376 3.805489 3.393877 2.505826 13 C 2.891030 2.521553 1.489836 2.495854 3.987124 14 H 3.836823 3.297251 2.152054 3.392610 4.934940 15 H 3.467869 3.256519 2.119745 2.980568 4.498078 16 C 2.497570 1.490650 2.520204 2.892260 3.476784 17 H 3.390195 2.151346 3.287727 3.830939 4.309851 18 H 2.990622 2.121285 3.263914 3.480665 3.830102 19 C 2.892001 2.834106 3.766044 3.394773 3.082833 20 C 3.402276 3.771153 2.828569 2.892706 3.907732 21 O 3.466720 3.377270 4.837967 4.264868 3.314177 22 O 4.275062 4.843821 3.371527 3.470392 4.713571 23 O 3.315489 3.719680 3.712519 3.310369 3.461538 6 7 8 9 10 6 H 0.000000 7 C 3.861622 0.000000 8 H 4.815457 1.092936 0.000000 9 C 3.376259 1.408776 2.234797 0.000000 10 H 4.056153 2.235050 2.697601 1.092992 0.000000 11 H 2.504707 3.666049 4.405024 2.559722 2.491554 12 H 4.305886 2.561883 2.488789 3.667120 4.401082 13 C 3.475068 3.100198 3.355407 2.728654 2.664884 14 H 4.311355 3.271667 3.354911 2.727634 2.235654 15 H 3.820223 4.196822 4.426435 3.797146 3.668878 16 C 3.988672 2.726551 2.665174 3.091946 3.341265 17 H 4.928549 2.713474 2.225720 3.247596 3.323123 18 H 4.513106 3.794532 3.663415 4.191629 4.413443 19 C 3.895191 1.489259 2.250957 2.329832 3.349170 20 C 3.082724 2.329896 3.348335 1.488843 2.250407 21 O 4.696461 2.503533 2.932410 3.538401 4.536066 22 O 3.319351 3.538453 4.534970 2.503134 2.931326 23 O 3.451508 2.360394 3.344020 2.360150 3.344348 11 12 13 14 15 11 H 0.000000 12 H 4.888072 0.000000 13 C 2.211978 3.512838 0.000000 14 H 2.496274 4.178693 1.122382 0.000000 15 H 2.600345 4.214194 1.126197 1.800930 0.000000 16 C 3.511894 2.211181 1.523244 2.178537 2.170296 17 H 4.168473 2.496904 2.178421 2.288511 2.905051 18 H 4.222425 2.595486 2.170269 2.896503 2.259676 19 C 4.456366 2.965103 4.321496 4.653201 5.350270 20 C 2.953331 4.465098 3.895750 4.046301 4.844046 21 O 5.598274 3.121178 5.308370 5.708858 6.292253 22 O 3.106737 5.608055 4.622451 4.723267 5.435471 23 O 4.106283 4.119781 4.677930 4.988173 5.651271 16 17 18 19 20 16 C 0.000000 17 H 1.122495 0.000000 18 H 1.126043 1.801001 0.000000 19 C 3.897328 4.038931 4.847665 0.000000 20 C 4.316748 4.633041 5.351564 2.279279 0.000000 21 O 4.627022 4.722936 5.441393 1.220569 3.407029 22 O 5.302930 5.686961 6.294526 3.407048 1.220592 23 O 4.677455 4.975435 5.656344 1.409025 1.409171 21 22 23 21 O 0.000000 22 O 4.439165 0.000000 23 O 2.234772 2.234973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.848220 0.704721 1.433887 2 6 0 -1.306772 1.358377 0.292720 3 6 0 -1.300799 -1.355584 0.301553 4 6 0 -0.844205 -0.692335 1.438166 5 1 0 -0.352896 1.264729 2.241644 6 1 0 -0.344547 -1.243929 2.249026 7 6 0 0.277870 0.704346 -1.026481 8 1 0 -0.140706 1.348342 -1.804023 9 6 0 0.276724 -0.704429 -1.025434 10 1 0 -0.144691 -1.349254 -1.800831 11 1 0 -1.146756 -2.442555 0.201268 12 1 0 -1.159694 2.445469 0.183952 13 6 0 -2.402159 -0.766117 -0.510327 14 1 0 -2.359161 -1.156685 -1.561683 15 1 0 -3.374700 -1.130327 -0.074628 16 6 0 -2.401011 0.757085 -0.521607 17 1 0 -2.344320 1.131718 -1.578219 18 1 0 -3.378089 1.129162 -0.103459 19 6 0 1.467554 1.138940 -0.243109 20 6 0 1.466389 -1.140339 -0.243556 21 8 0 1.950684 2.218568 0.058186 22 8 0 1.948678 -2.220596 0.056920 23 8 0 2.154806 -0.001052 0.218904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578438 0.8580748 0.6509466 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6259693349 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001315 0.000067 0.000054 Ang= 0.15 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) = -0.515016555994E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-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 -0.000033410 -0.000181449 0.000137601 2 6 0.000104182 -0.000101954 -0.000299080 3 6 -0.000316490 0.000502406 0.000272074 4 6 -0.000075913 0.000031916 0.000234466 5 1 0.000005069 0.000024255 0.000028615 6 1 0.000013059 0.000032237 -0.000008719 7 6 -0.000057667 0.000353246 -0.000027398 8 1 -0.000052000 -0.000043039 0.000043638 9 6 0.000141556 -0.000357328 -0.000165157 10 1 -0.000013529 -0.000040799 0.000016125 11 1 0.000085099 0.000037837 -0.000148642 12 1 -0.000008715 -0.000000946 0.000016178 13 6 0.000299325 -0.000360557 -0.000190876 14 1 -0.000056020 0.000007469 0.000007177 15 1 0.000006927 -0.000021484 -0.000030896 16 6 -0.000026534 0.000088037 -0.000011664 17 1 0.000084576 -0.000012381 -0.000000119 18 1 -0.000022689 0.000015651 0.000034328 19 6 -0.000015320 0.000005469 -0.000010836 20 6 -0.000196419 -0.000013237 0.000260922 21 8 0.000012112 -0.000007483 -0.000004457 22 8 -0.000005085 -0.000031261 -0.000003854 23 8 0.000127886 0.000073393 -0.000149426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502406 RMS 0.000143929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409447 RMS 0.000060862 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 6 7 14 16 17 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 --- -0.06963 0.00012 0.00415 0.00650 0.01105 Eigenvalues --- 0.01155 0.01307 0.01492 0.01698 0.01973 Eigenvalues --- 0.02117 0.02436 0.02672 0.02850 0.03387 Eigenvalues --- 0.03561 0.03701 0.03767 0.03898 0.03929 Eigenvalues --- 0.04295 0.04371 0.04418 0.04849 0.05446 Eigenvalues --- 0.06296 0.06881 0.06981 0.07963 0.08218 Eigenvalues --- 0.08477 0.09880 0.10101 0.10300 0.10468 Eigenvalues --- 0.12613 0.13245 0.15377 0.16696 0.26616 Eigenvalues --- 0.28716 0.29638 0.31129 0.31784 0.32257 Eigenvalues --- 0.32364 0.32739 0.33205 0.33442 0.34010 Eigenvalues --- 0.35998 0.36397 0.36602 0.39085 0.40783 Eigenvalues --- 0.41851 0.45814 0.49945 0.55819 0.66751 Eigenvalues --- 0.89302 1.13241 1.15630 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D34 1 0.57476 0.54389 -0.18100 0.14441 0.12924 D60 D33 D6 D65 D73 1 -0.12764 0.12379 -0.12364 -0.12191 0.11956 RFO step: Lambda0=6.157968704D-09 Lambda=-8.37973469D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614360 RMS(Int)= 0.00014256 Iteration 2 RMS(Cart)= 0.00018228 RMS(Int)= 0.00003587 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63195 0.00023 0.00000 0.00027 0.00029 2.63224 R2 2.64008 0.00019 0.00000 -0.00081 -0.00078 2.63929 R3 2.07992 0.00001 0.00000 -0.00007 -0.00007 2.07985 R4 4.08773 0.00007 0.00000 -0.00395 -0.00395 4.08377 R5 2.08319 0.00000 0.00000 -0.00008 -0.00008 2.08311 R6 2.81692 0.00001 0.00000 0.00016 0.00016 2.81708 R7 2.63227 0.00020 0.00000 -0.00126 -0.00125 2.63101 R8 4.08525 0.00007 0.00000 -0.00008 -0.00008 4.08517 R9 2.08324 0.00004 0.00000 0.00024 0.00024 2.08348 R10 2.81538 0.00041 0.00000 -0.00099 -0.00099 2.81439 R11 2.07991 0.00000 0.00000 0.00013 0.00013 2.08004 R12 2.06535 -0.00002 0.00000 -0.00009 -0.00009 2.06525 R13 2.66220 -0.00021 0.00000 0.00097 0.00093 2.66313 R14 2.81429 -0.00005 0.00000 -0.00012 -0.00013 2.81417 R15 2.06545 -0.00004 0.00000 0.00017 0.00017 2.06563 R16 2.81350 0.00019 0.00000 -0.00089 -0.00089 2.81261 R17 2.12099 0.00000 0.00000 0.00040 0.00040 2.12139 R18 2.12820 -0.00001 0.00000 -0.00020 -0.00020 2.12801 R19 2.87851 -0.00010 0.00000 0.00044 0.00044 2.87895 R20 2.12121 0.00000 0.00000 -0.00034 -0.00034 2.12087 R21 2.12791 -0.00001 0.00000 0.00014 0.00014 2.12805 R22 2.30654 0.00000 0.00000 0.00010 0.00010 2.30664 R23 2.66267 -0.00005 0.00000 -0.00009 -0.00007 2.66260 R24 2.30658 -0.00003 0.00000 0.00001 0.00001 2.30659 R25 2.66295 -0.00016 0.00000 0.00045 0.00047 2.66342 A1 2.06323 0.00001 0.00000 -0.00125 -0.00129 2.06194 A2 2.10679 0.00003 0.00000 0.00022 0.00025 2.10703 A3 2.10047 -0.00004 0.00000 0.00091 0.00094 2.10141 A4 1.68766 -0.00002 0.00000 0.00223 0.00225 1.68991 A5 2.09408 -0.00003 0.00000 0.00089 0.00091 2.09499 A6 2.09437 0.00003 0.00000 -0.00342 -0.00348 2.09088 A7 1.71151 0.00003 0.00000 -0.00199 -0.00198 1.70953 A8 1.65353 0.00001 0.00000 0.00323 0.00320 1.65672 A9 2.02843 -0.00001 0.00000 0.00116 0.00120 2.02963 A10 1.68933 0.00001 0.00000 -0.00216 -0.00215 1.68718 A11 2.09199 0.00008 0.00000 -0.00255 -0.00254 2.08945 A12 2.09277 -0.00005 0.00000 0.00476 0.00470 2.09747 A13 1.71043 0.00005 0.00000 0.00192 0.00194 1.71237 A14 1.65667 -0.00008 0.00000 -0.00408 -0.00411 1.65256 A15 2.03068 -0.00002 0.00000 -0.00048 -0.00044 2.03024 A16 2.06316 -0.00008 0.00000 0.00125 0.00120 2.06436 A17 2.09985 0.00007 0.00000 -0.00050 -0.00047 2.09937 A18 2.10753 0.00000 0.00000 -0.00077 -0.00074 2.10678 A19 1.54594 -0.00003 0.00000 0.00242 0.00246 1.54841 A20 1.87686 0.00002 0.00000 0.00469 0.00461 1.88146 A21 1.74790 0.00000 0.00000 -0.00882 -0.00877 1.73913 A22 2.20118 0.00001 0.00000 -0.00226 -0.00228 2.19890 A23 2.10391 -0.00004 0.00000 0.00304 0.00305 2.10695 A24 1.86719 0.00003 0.00000 -0.00022 -0.00021 1.86698 A25 1.87785 0.00008 0.00000 -0.00488 -0.00497 1.87289 A26 1.54721 -0.00001 0.00000 -0.00072 -0.00069 1.54652 A27 1.74420 -0.00006 0.00000 0.00853 0.00858 1.75279 A28 2.20154 -0.00005 0.00000 0.00057 0.00056 2.20211 A29 1.86766 0.00000 0.00000 -0.00005 -0.00003 1.86763 A30 2.10356 0.00004 0.00000 -0.00169 -0.00170 2.10186 A31 1.92246 -0.00003 0.00000 -0.00116 -0.00110 1.92136 A32 1.87508 -0.00001 0.00000 0.00216 0.00222 1.87729 A33 1.98136 0.00004 0.00000 0.00012 -0.00009 1.98127 A34 1.85766 0.00001 0.00000 -0.00065 -0.00068 1.85698 A35 1.91878 -0.00003 0.00000 -0.00081 -0.00076 1.91802 A36 1.90382 0.00000 0.00000 0.00039 0.00045 1.90427 A37 1.98217 0.00003 0.00000 -0.00046 -0.00066 1.98151 A38 1.92040 0.00001 0.00000 0.00111 0.00117 1.92157 A39 1.87634 -0.00001 0.00000 -0.00146 -0.00140 1.87493 A40 1.91851 -0.00002 0.00000 0.00025 0.00030 1.91881 A41 1.90394 0.00000 0.00000 -0.00038 -0.00032 1.90362 A42 1.85781 -0.00001 0.00000 0.00100 0.00097 1.85878 A43 2.35205 -0.00001 0.00000 -0.00034 -0.00033 2.35172 A44 1.90288 -0.00001 0.00000 0.00019 0.00016 1.90304 A45 2.02822 0.00002 0.00000 0.00016 0.00017 2.02839 A46 2.35199 0.00005 0.00000 0.00012 0.00013 2.35213 A47 1.90286 -0.00007 0.00000 0.00028 0.00026 1.90312 A48 2.02830 0.00002 0.00000 -0.00042 -0.00041 2.02789 A49 1.88412 0.00005 0.00000 -0.00022 -0.00022 1.88391 D1 -1.14973 0.00002 0.00000 0.00048 0.00051 -1.14922 D2 -2.95339 0.00001 0.00000 0.00123 0.00122 -2.95217 D3 0.58565 0.00003 0.00000 0.00489 0.00486 0.59051 D4 1.82191 0.00001 0.00000 -0.00015 -0.00012 1.82179 D5 0.01826 0.00001 0.00000 0.00059 0.00059 0.01885 D6 -2.72589 0.00002 0.00000 0.00425 0.00423 -2.72166 D7 -0.00154 0.00001 0.00000 0.00532 0.00533 0.00379 D8 2.97110 0.00000 0.00000 0.00513 0.00513 2.97623 D9 -2.97382 0.00001 0.00000 0.00602 0.00602 -2.96780 D10 -0.00119 0.00000 0.00000 0.00583 0.00583 0.00464 D11 -3.04706 0.00005 0.00000 -0.01725 -0.01726 -3.06432 D12 1.00862 0.00004 0.00000 -0.01675 -0.01676 0.99185 D13 -0.93875 0.00001 0.00000 -0.01437 -0.01437 -0.95312 D14 -0.92377 0.00002 0.00000 -0.01624 -0.01624 -0.94000 D15 3.13191 0.00001 0.00000 -0.01574 -0.01574 3.11617 D16 1.18454 -0.00003 0.00000 -0.01336 -0.01334 1.17120 D17 1.12447 0.00002 0.00000 -0.01473 -0.01469 1.10978 D18 -1.10304 0.00001 0.00000 -0.01423 -0.01419 -1.11723 D19 -3.05040 -0.00003 0.00000 -0.01185 -0.01180 -3.06220 D20 -0.55401 -0.00003 0.00000 -0.02745 -0.02745 -0.58146 D21 -2.71288 -0.00003 0.00000 -0.02829 -0.02826 -2.74114 D22 1.55397 -0.00002 0.00000 -0.02924 -0.02925 1.52472 D23 1.20079 -0.00004 0.00000 -0.02355 -0.02358 1.17721 D24 -0.95808 -0.00004 0.00000 -0.02439 -0.02439 -0.98247 D25 -2.97442 -0.00003 0.00000 -0.02534 -0.02537 -2.99979 D26 2.97061 -0.00001 0.00000 -0.02392 -0.02393 2.94668 D27 0.81174 0.00000 0.00000 -0.02475 -0.02474 0.78700 D28 -1.20460 0.00001 0.00000 -0.02570 -0.02572 -1.23032 D29 1.15069 -0.00007 0.00000 0.00081 0.00078 1.15147 D30 -1.82117 -0.00007 0.00000 0.00097 0.00094 -1.82022 D31 2.95357 0.00001 0.00000 0.00108 0.00109 2.95466 D32 -0.01829 0.00002 0.00000 0.00125 0.00126 -0.01703 D33 -0.58905 0.00003 0.00000 0.00587 0.00590 -0.58315 D34 2.72228 0.00003 0.00000 0.00603 0.00606 2.72834 D35 -0.99982 0.00000 0.00000 -0.01686 -0.01684 -1.01667 D36 3.05476 0.00003 0.00000 -0.01614 -0.01613 3.03864 D37 0.94685 0.00000 0.00000 -0.01494 -0.01494 0.93191 D38 -3.12110 -0.00009 0.00000 -0.01414 -0.01414 -3.13524 D39 0.93348 -0.00006 0.00000 -0.01342 -0.01342 0.92006 D40 -1.17442 -0.00009 0.00000 -0.01222 -0.01224 -1.18666 D41 1.11108 -0.00007 0.00000 -0.01314 -0.01318 1.09789 D42 -1.11752 -0.00003 0.00000 -0.01243 -0.01247 -1.12999 D43 3.05776 -0.00006 0.00000 -0.01123 -0.01128 3.04647 D44 2.72974 -0.00001 0.00000 -0.03041 -0.03045 2.69929 D45 -1.53692 -0.00001 0.00000 -0.03059 -0.03060 -1.56752 D46 0.56953 0.00001 0.00000 -0.02854 -0.02854 0.54098 D47 0.97140 0.00003 0.00000 -0.02636 -0.02636 0.94504 D48 2.98793 0.00003 0.00000 -0.02654 -0.02650 2.96143 D49 -1.18881 0.00006 0.00000 -0.02448 -0.02445 -1.21326 D50 -0.79926 0.00002 0.00000 -0.02631 -0.02632 -0.82558 D51 1.21727 0.00002 0.00000 -0.02649 -0.02647 1.19080 D52 -2.95947 0.00005 0.00000 -0.02443 -0.02442 -2.98389 D53 -0.00508 -0.00005 0.00000 0.01961 0.01961 0.01453 D54 1.76801 -0.00001 0.00000 0.01497 0.01494 1.78295 D55 -1.86622 -0.00002 0.00000 0.01203 0.01201 -1.85421 D56 -1.77552 -0.00004 0.00000 0.01367 0.01370 -1.76181 D57 -0.00243 0.00000 0.00000 0.00903 0.00904 0.00661 D58 2.64653 -0.00001 0.00000 0.00609 0.00610 2.65263 D59 1.85962 -0.00003 0.00000 0.01151 0.01153 1.87115 D60 -2.65047 0.00001 0.00000 0.00688 0.00687 -2.64361 D61 -0.00152 0.00001 0.00000 0.00393 0.00393 0.00241 D62 -1.20182 0.00003 0.00000 -0.00211 -0.00215 -1.20397 D63 1.95005 0.00003 0.00000 -0.00315 -0.00320 1.94685 D64 0.44536 -0.00001 0.00000 -0.00390 -0.00389 0.44146 D65 -2.68596 -0.00001 0.00000 -0.00494 -0.00494 -2.69090 D66 3.12649 -0.00001 0.00000 -0.00362 -0.00360 3.12288 D67 -0.00483 -0.00001 0.00000 -0.00466 -0.00465 -0.00948 D68 1.20398 -0.00004 0.00000 0.00109 0.00114 1.20512 D69 -1.94723 -0.00007 0.00000 -0.00007 -0.00001 -1.94724 D70 -3.12457 0.00003 0.00000 -0.00083 -0.00085 -3.12542 D71 0.00740 -0.00001 0.00000 -0.00199 -0.00200 0.00540 D72 -0.44237 0.00000 0.00000 -0.00284 -0.00285 -0.44522 D73 2.68960 -0.00003 0.00000 -0.00400 -0.00400 2.68560 D74 -0.01012 0.00001 0.00000 0.03677 0.03676 0.02665 D75 2.14978 0.00002 0.00000 0.03808 0.03805 2.18783 D76 -2.10250 0.00000 0.00000 0.03920 0.03920 -2.06330 D77 -2.17233 0.00003 0.00000 0.03884 0.03885 -2.13348 D78 -0.01243 0.00005 0.00000 0.04014 0.04014 0.02771 D79 2.01847 0.00003 0.00000 0.04126 0.04129 2.05977 D80 2.08005 0.00003 0.00000 0.03985 0.03984 2.11988 D81 -2.04324 0.00004 0.00000 0.04116 0.04113 -2.00211 D82 -0.01233 0.00003 0.00000 0.04228 0.04228 0.02994 D83 0.00946 0.00000 0.00000 0.00340 0.00339 0.01285 D84 -3.12399 0.00000 0.00000 0.00258 0.00256 -3.12144 D85 -0.01042 0.00000 0.00000 -0.00094 -0.00093 -0.01134 D86 3.12356 -0.00002 0.00000 -0.00186 -0.00184 3.12172 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.074803 0.001800 NO RMS Displacement 0.016144 0.001200 NO Predicted change in Energy=-4.361059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.910996 -0.683856 1.419403 2 6 0 1.301966 -1.359434 0.265730 3 6 0 1.275573 1.353195 0.215631 4 6 0 0.900030 0.712512 1.393304 5 1 0 0.469017 -1.228566 2.267513 6 1 0 0.452649 1.279726 2.223771 7 6 0 -0.360658 -0.742311 -0.969148 8 1 0 0.022781 -1.386395 -1.764465 9 6 0 -0.386196 0.666640 -0.984556 10 1 0 -0.032185 1.309482 -1.794656 11 1 0 1.108926 2.437560 0.106287 12 1 0 1.153877 -2.448966 0.187408 13 6 0 2.316927 0.753044 -0.663831 14 1 0 2.176616 1.102572 -1.721354 15 1 0 3.315619 1.150133 -0.327646 16 6 0 2.345452 -0.769549 -0.620531 17 1 0 2.248572 -1.183869 -1.659061 18 1 0 3.347331 -1.107899 -0.233371 19 6 0 -1.490440 -1.188123 -0.107441 20 6 0 -1.528824 1.090709 -0.130266 21 8 0 -1.934957 -2.272552 0.233643 22 8 0 -2.010134 2.165739 0.189906 23 8 0 -2.165082 -0.054933 0.388523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392920 0.000000 3 C 2.394068 2.713221 0.000000 4 C 1.396655 2.392893 1.392273 0.000000 5 H 1.100611 2.172111 3.395032 2.172049 0.000000 6 H 2.170886 3.394176 2.171458 1.100707 2.508727 7 C 2.706602 2.161038 2.910687 3.047462 3.376504 8 H 3.379275 2.399737 3.604944 3.891848 4.059666 9 C 3.047222 2.918576 2.161777 2.703831 3.859941 10 H 3.897840 3.626054 2.398623 3.374683 4.816026 11 H 3.392150 3.805240 1.102530 2.162369 4.303587 12 H 2.166198 1.102335 3.804213 3.393165 2.507039 13 C 2.895028 2.521268 1.489313 2.498209 3.991782 14 H 3.828508 3.282528 2.150953 3.388645 4.925562 15 H 3.492549 3.271822 2.120889 2.998041 4.527272 16 C 2.495263 1.490733 2.519891 2.888128 3.474551 17 H 3.393532 2.152140 3.301195 3.838198 4.311241 18 H 2.974424 2.120351 3.248194 3.456769 3.814927 19 C 2.890058 2.822435 3.770080 3.402793 3.079207 20 C 3.391648 3.764757 2.837814 2.891995 3.888412 21 O 3.468347 3.363404 4.842919 4.276982 3.317473 22 O 4.262024 4.837624 3.384783 3.468297 4.688704 23 O 3.304619 3.706376 3.721669 3.315639 3.441873 6 7 8 9 10 6 H 0.000000 7 C 3.865855 0.000000 8 H 4.816536 1.092886 0.000000 9 C 3.372373 1.409266 2.233936 0.000000 10 H 4.047679 2.235892 2.696606 1.093084 0.000000 11 H 2.501003 3.664398 4.393410 2.561539 2.487624 12 H 4.306000 2.558146 2.493641 3.667741 4.411491 13 C 3.477236 3.082007 3.324410 2.723454 2.665842 14 H 4.308997 3.226014 3.291781 2.702020 2.219681 15 H 3.837072 4.184242 4.397863 3.790610 3.658592 16 C 3.984004 2.728609 2.661557 3.107580 3.369584 17 H 4.936702 2.734783 2.237471 3.289580 3.381869 18 H 4.485252 3.797921 3.670755 4.201486 4.438746 19 C 3.911575 1.489193 2.252749 2.329986 3.348319 20 C 3.082767 2.329870 3.348750 1.488370 2.248997 21 O 4.720164 2.503350 2.934356 3.538576 4.534921 22 O 3.314652 3.538492 4.535412 2.502765 2.929837 23 O 3.464385 2.360445 3.345877 2.360180 3.343225 11 12 13 14 15 11 H 0.000000 12 H 4.887405 0.000000 13 C 2.211321 3.511433 0.000000 14 H 2.502483 4.159662 1.122592 0.000000 15 H 2.591381 4.229884 1.126092 1.800559 0.000000 16 C 3.513233 2.212026 1.523476 2.178338 2.170756 17 H 4.186883 2.491642 2.178712 2.288421 2.891162 18 H 4.206673 2.605140 2.170285 2.910473 2.260221 19 C 4.466314 2.944329 4.309727 4.615117 5.349218 20 C 2.971143 4.452763 3.897244 4.032615 4.848826 21 O 5.609509 3.094213 5.295112 5.667319 6.292723 22 O 3.131998 5.595218 4.631202 4.723569 5.446371 23 O 4.124476 4.097234 4.674257 4.964045 5.657133 16 17 18 19 20 16 C 0.000000 17 H 1.122315 0.000000 18 H 1.126115 1.801565 0.000000 19 C 3.892626 4.048180 4.840075 0.000000 20 C 4.325614 4.666866 5.349897 2.279270 0.000000 21 O 4.616333 4.719055 5.429280 1.220622 3.407183 22 O 5.314494 5.724956 6.292717 3.406888 1.220597 23 O 4.676941 4.994741 5.646431 1.408985 1.409419 21 22 23 21 O 0.000000 22 O 4.439143 0.000000 23 O 2.234900 2.234914 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841991 0.686578 1.440469 2 6 0 -1.299600 1.352885 0.306073 3 6 0 -1.306974 -1.360272 0.289055 4 6 0 -0.848421 -0.710033 1.431570 5 1 0 -0.339671 1.236093 2.251057 6 1 0 -0.354341 -1.272558 2.238420 7 6 0 0.272108 0.700990 -1.026163 8 1 0 -0.155020 1.340027 -1.803075 9 6 0 0.280771 -0.708250 -1.025180 10 1 0 -0.132400 -1.356485 -1.802298 11 1 0 -1.159979 -2.447800 0.182995 12 1 0 -1.144701 2.439534 0.204376 13 6 0 -2.396550 -0.758257 -0.528537 14 1 0 -2.329287 -1.122145 -1.588383 15 1 0 -3.375641 -1.139228 -0.123166 16 6 0 -2.405103 0.764979 -0.502949 17 1 0 -2.371367 1.165580 -1.550790 18 1 0 -3.375802 1.119993 -0.055910 19 6 0 1.460504 1.143509 -0.245403 20 6 0 1.471739 -1.135729 -0.241532 21 8 0 1.938420 2.226535 0.052204 22 8 0 1.960766 -2.212543 0.060432 23 8 0 2.153228 0.008332 0.220159 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579657 0.8586225 0.6512855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6838736283 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002369 -0.000099 -0.001075 Ang= -0.30 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) = -0.514863543762E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-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 -0.000165218 -0.000413032 0.000196268 2 6 0.000186330 -0.000176367 -0.000640964 3 6 -0.000721320 0.001203728 -0.000255231 4 6 -0.000175390 -0.000071875 0.001098666 5 1 0.000036090 0.000051138 0.000072940 6 1 0.000022470 0.000055942 0.000023369 7 6 -0.000115761 0.000589480 0.000010873 8 1 -0.000182774 -0.000156363 0.000057433 9 6 0.000561072 -0.000606135 -0.000235554 10 1 -0.000014327 -0.000098107 0.000006397 11 1 0.000127134 0.000057198 -0.000301235 12 1 0.000059740 -0.000026931 0.000077399 13 6 0.000674137 -0.000637158 -0.000347999 14 1 0.000072266 0.000068191 0.000021557 15 1 -0.000014248 -0.000085974 0.000064586 16 6 -0.000048864 0.000194433 0.000014661 17 1 0.000016068 0.000020869 0.000001182 18 1 -0.000007621 -0.000036503 -0.000059327 19 6 0.000025604 -0.000070251 -0.000029763 20 6 -0.000566576 0.000026336 0.000504064 21 8 0.000013662 0.000016871 0.000004900 22 8 0.000021320 -0.000048411 0.000023945 23 8 0.000196206 0.000142921 -0.000308169 ------------------------------------------------------------------- Cartesian Forces: Max 0.001203728 RMS 0.000320410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976259 RMS 0.000145757 Search for a saddle point. Step number 24 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 14 17 20 21 22 23 24 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 0 Eigenvalues --- -0.07110 0.00125 0.00439 0.00686 0.01102 Eigenvalues --- 0.01142 0.01298 0.01485 0.01682 0.01983 Eigenvalues --- 0.02113 0.02442 0.02675 0.02866 0.03383 Eigenvalues --- 0.03574 0.03694 0.03767 0.03886 0.03930 Eigenvalues --- 0.04296 0.04373 0.04418 0.04838 0.05433 Eigenvalues --- 0.06275 0.06883 0.06979 0.07966 0.08219 Eigenvalues --- 0.08481 0.09921 0.10098 0.10301 0.10468 Eigenvalues --- 0.12607 0.13240 0.15373 0.16679 0.26600 Eigenvalues --- 0.28719 0.29652 0.31127 0.31784 0.32257 Eigenvalues --- 0.32364 0.32738 0.33208 0.33440 0.34013 Eigenvalues --- 0.35997 0.36400 0.36601 0.39075 0.40788 Eigenvalues --- 0.41891 0.45875 0.49958 0.55821 0.66781 Eigenvalues --- 0.89257 1.13241 1.15629 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.57896 0.53925 -0.18390 0.14332 -0.12969 D34 D33 D6 D73 D65 1 0.12581 0.12361 -0.12170 0.11708 -0.11702 RFO step: Lambda0=7.524086298D-07 Lambda=-3.85456083D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01092654 RMS(Int)= 0.00006712 Iteration 2 RMS(Cart)= 0.00008528 RMS(Int)= 0.00001739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63224 0.00049 0.00000 0.00034 0.00035 2.63259 R2 2.63929 0.00040 0.00000 0.00119 0.00120 2.64050 R3 2.07985 0.00002 0.00000 0.00004 0.00004 2.07990 R4 4.08377 0.00012 0.00000 0.00268 0.00267 4.08644 R5 2.08311 0.00001 0.00000 0.00006 0.00006 2.08317 R6 2.81708 0.00005 0.00000 -0.00052 -0.00052 2.81656 R7 2.63101 0.00098 0.00000 0.00154 0.00154 2.63256 R8 4.08517 0.00004 0.00000 0.00271 0.00270 4.08787 R9 2.08348 0.00007 0.00000 -0.00037 -0.00037 2.08311 R10 2.81439 0.00084 0.00000 0.00291 0.00291 2.81730 R11 2.08004 0.00004 0.00000 -0.00014 -0.00014 2.07989 R12 2.06525 -0.00001 0.00000 0.00003 0.00003 2.06529 R13 2.66313 -0.00027 0.00000 -0.00123 -0.00125 2.66188 R14 2.81417 -0.00010 0.00000 -0.00005 -0.00006 2.81411 R15 2.06563 -0.00007 0.00000 -0.00037 -0.00037 2.06526 R16 2.81261 0.00050 0.00000 0.00201 0.00201 2.81462 R17 2.12139 -0.00001 0.00000 -0.00031 -0.00031 2.12108 R18 2.12801 -0.00002 0.00000 0.00002 0.00002 2.12803 R19 2.87895 -0.00014 0.00000 -0.00121 -0.00121 2.87774 R20 2.12087 -0.00001 0.00000 0.00021 0.00021 2.12107 R21 2.12805 -0.00002 0.00000 0.00004 0.00004 2.12809 R22 2.30664 -0.00002 0.00000 -0.00010 -0.00010 2.30654 R23 2.66260 -0.00004 0.00000 -0.00005 -0.00005 2.66255 R24 2.30659 -0.00004 0.00000 -0.00006 -0.00006 2.30654 R25 2.66342 -0.00027 0.00000 -0.00107 -0.00106 2.66235 A1 2.06194 0.00008 0.00000 0.00161 0.00159 2.06353 A2 2.10703 0.00004 0.00000 0.00012 0.00013 2.10716 A3 2.10141 -0.00012 0.00000 -0.00155 -0.00154 2.09987 A4 1.68991 -0.00001 0.00000 -0.00128 -0.00127 1.68863 A5 2.09499 -0.00010 0.00000 -0.00119 -0.00118 2.09381 A6 2.09088 0.00008 0.00000 0.00204 0.00201 2.09289 A7 1.70953 0.00006 0.00000 0.00156 0.00157 1.71110 A8 1.65672 0.00002 0.00000 -0.00132 -0.00134 1.65539 A9 2.02963 0.00000 0.00000 -0.00042 -0.00040 2.02923 A10 1.68718 0.00001 0.00000 0.00110 0.00111 1.68829 A11 2.08945 0.00015 0.00000 0.00553 0.00554 2.09498 A12 2.09747 -0.00014 0.00000 -0.00450 -0.00452 2.09295 A13 1.71237 0.00011 0.00000 -0.00125 -0.00124 1.71114 A14 1.65256 -0.00011 0.00000 0.00218 0.00216 1.65472 A15 2.03024 -0.00002 0.00000 -0.00190 -0.00188 2.02837 A16 2.06436 -0.00027 0.00000 -0.00110 -0.00113 2.06323 A17 2.09937 0.00017 0.00000 0.00078 0.00079 2.10017 A18 2.10678 0.00009 0.00000 0.00033 0.00034 2.10712 A19 1.54841 -0.00004 0.00000 -0.00158 -0.00155 1.54685 A20 1.88146 0.00003 0.00000 -0.00354 -0.00358 1.87788 A21 1.73913 0.00002 0.00000 0.00609 0.00612 1.74525 A22 2.19890 0.00002 0.00000 0.00297 0.00297 2.20187 A23 2.10695 -0.00010 0.00000 -0.00402 -0.00401 2.10294 A24 1.86698 0.00007 0.00000 0.00064 0.00064 1.86763 A25 1.87289 0.00020 0.00000 0.00441 0.00437 1.87726 A26 1.54652 -0.00005 0.00000 -0.00007 -0.00006 1.54646 A27 1.75279 -0.00008 0.00000 -0.00653 -0.00650 1.74628 A28 2.20211 -0.00009 0.00000 -0.00017 -0.00017 2.20193 A29 1.86763 -0.00003 0.00000 -0.00045 -0.00044 1.86719 A30 2.10186 0.00009 0.00000 0.00153 0.00153 2.10339 A31 1.92136 -0.00003 0.00000 -0.00046 -0.00043 1.92092 A32 1.87729 0.00000 0.00000 -0.00191 -0.00187 1.87542 A33 1.98127 0.00006 0.00000 0.00123 0.00113 1.98240 A34 1.85698 0.00001 0.00000 0.00081 0.00080 1.85777 A35 1.91802 -0.00006 0.00000 0.00095 0.00097 1.91900 A36 1.90427 0.00002 0.00000 -0.00071 -0.00068 1.90360 A37 1.98151 0.00012 0.00000 0.00046 0.00037 1.98188 A38 1.92157 0.00000 0.00000 -0.00002 0.00001 1.92158 A39 1.87493 -0.00005 0.00000 0.00036 0.00039 1.87532 A40 1.91881 -0.00009 0.00000 0.00014 0.00016 1.91898 A41 1.90362 0.00002 0.00000 0.00015 0.00018 1.90380 A42 1.85878 0.00000 0.00000 -0.00120 -0.00121 1.85756 A43 2.35172 0.00001 0.00000 0.00045 0.00045 2.35217 A44 1.90304 -0.00002 0.00000 -0.00032 -0.00033 1.90271 A45 2.02839 0.00001 0.00000 -0.00013 -0.00013 2.02826 A46 2.35213 0.00011 0.00000 -0.00024 -0.00023 2.35189 A47 1.90312 -0.00016 0.00000 -0.00030 -0.00031 1.90281 A48 2.02789 0.00006 0.00000 0.00055 0.00055 2.02845 A49 1.88391 0.00014 0.00000 0.00048 0.00048 1.88439 D1 -1.14922 0.00004 0.00000 -0.00075 -0.00074 -1.14996 D2 -2.95217 0.00000 0.00000 -0.00149 -0.00150 -2.95367 D3 0.59051 0.00007 0.00000 -0.00262 -0.00264 0.58788 D4 1.82179 0.00004 0.00000 0.00028 0.00029 1.82209 D5 0.01885 0.00000 0.00000 -0.00046 -0.00046 0.01838 D6 -2.72166 0.00007 0.00000 -0.00159 -0.00160 -2.72326 D7 0.00379 0.00003 0.00000 -0.00367 -0.00366 0.00012 D8 2.97623 0.00000 0.00000 -0.00362 -0.00361 2.97261 D9 -2.96780 0.00002 0.00000 -0.00487 -0.00486 -2.97266 D10 0.00464 -0.00002 0.00000 -0.00482 -0.00481 -0.00017 D11 -3.06432 0.00016 0.00000 0.01311 0.01310 -3.05122 D12 0.99185 0.00015 0.00000 0.01131 0.01130 1.00315 D13 -0.95312 0.00005 0.00000 0.00920 0.00919 -0.94393 D14 -0.94000 0.00007 0.00000 0.01193 0.01193 -0.92807 D15 3.11617 0.00005 0.00000 0.01013 0.01013 3.12630 D16 1.17120 -0.00005 0.00000 0.00802 0.00802 1.17922 D17 1.10978 0.00008 0.00000 0.01150 0.01152 1.12130 D18 -1.11723 0.00006 0.00000 0.00970 0.00971 -1.10751 D19 -3.06220 -0.00003 0.00000 0.00758 0.00761 -3.05459 D20 -0.58146 -0.00008 0.00000 0.01835 0.01835 -0.56311 D21 -2.74114 -0.00005 0.00000 0.01785 0.01786 -2.72329 D22 1.52472 -0.00002 0.00000 0.01908 0.01908 1.54380 D23 1.17721 -0.00006 0.00000 0.01647 0.01645 1.19366 D24 -0.98247 -0.00004 0.00000 0.01596 0.01596 -0.96651 D25 -2.99979 0.00000 0.00000 0.01720 0.01718 -2.98261 D26 2.94668 0.00001 0.00000 0.01746 0.01745 2.96413 D27 0.78700 0.00004 0.00000 0.01695 0.01696 0.80396 D28 -1.23032 0.00007 0.00000 0.01819 0.01818 -1.21214 D29 1.15147 -0.00016 0.00000 -0.00158 -0.00160 1.14987 D30 -1.82022 -0.00013 0.00000 -0.00168 -0.00169 -1.82192 D31 2.95466 0.00002 0.00000 -0.00097 -0.00096 2.95371 D32 -0.01703 0.00004 0.00000 -0.00106 -0.00105 -0.01808 D33 -0.58315 -0.00001 0.00000 -0.00385 -0.00384 -0.58699 D34 2.72834 0.00002 0.00000 -0.00395 -0.00393 2.72441 D35 -1.01667 0.00002 0.00000 0.01188 0.01189 -1.00477 D36 3.03864 0.00009 0.00000 0.01117 0.01117 3.04981 D37 0.93191 0.00002 0.00000 0.01015 0.01014 0.94205 D38 -3.13524 -0.00017 0.00000 0.00617 0.00618 -3.12906 D39 0.92006 -0.00010 0.00000 0.00546 0.00546 0.92552 D40 -1.18666 -0.00017 0.00000 0.00444 0.00443 -1.18224 D41 1.09789 -0.00015 0.00000 0.00788 0.00787 1.10576 D42 -1.12999 -0.00007 0.00000 0.00717 0.00715 -1.12284 D43 3.04647 -0.00015 0.00000 0.00614 0.00612 3.05259 D44 2.69929 0.00005 0.00000 0.02145 0.02143 2.72072 D45 -1.56752 0.00004 0.00000 0.02111 0.02111 -1.54641 D46 0.54098 0.00011 0.00000 0.01967 0.01966 0.56065 D47 0.94504 0.00013 0.00000 0.01970 0.01970 0.96474 D48 2.96143 0.00012 0.00000 0.01936 0.01938 2.98080 D49 -1.21326 0.00019 0.00000 0.01791 0.01793 -1.19533 D50 -0.82558 0.00006 0.00000 0.02032 0.02032 -0.80526 D51 1.19080 0.00006 0.00000 0.01998 0.02000 1.21080 D52 -2.98389 0.00013 0.00000 0.01854 0.01855 -2.96533 D53 0.01453 -0.00009 0.00000 -0.01368 -0.01368 0.00085 D54 1.78295 -0.00003 0.00000 -0.01028 -0.01030 1.77266 D55 -1.85421 -0.00007 0.00000 -0.00797 -0.00797 -1.86219 D56 -1.76181 -0.00007 0.00000 -0.01015 -0.01013 -1.77195 D57 0.00661 -0.00001 0.00000 -0.00675 -0.00675 -0.00014 D58 2.65263 -0.00005 0.00000 -0.00444 -0.00443 2.64820 D59 1.87115 -0.00003 0.00000 -0.00799 -0.00798 1.86317 D60 -2.64361 0.00003 0.00000 -0.00460 -0.00460 -2.64821 D61 0.00241 -0.00001 0.00000 -0.00228 -0.00228 0.00013 D62 -1.20397 0.00005 0.00000 0.00136 0.00134 -1.20263 D63 1.94685 0.00007 0.00000 0.00249 0.00247 1.94932 D64 0.44146 -0.00001 0.00000 0.00234 0.00234 0.44380 D65 -2.69090 0.00001 0.00000 0.00347 0.00347 -2.68743 D66 3.12288 -0.00001 0.00000 0.00259 0.00260 3.12548 D67 -0.00948 0.00001 0.00000 0.00373 0.00373 -0.00575 D68 1.20512 -0.00012 0.00000 -0.00279 -0.00277 1.20235 D69 -1.94724 -0.00017 0.00000 -0.00192 -0.00189 -1.94914 D70 -3.12542 0.00006 0.00000 -0.00075 -0.00075 -3.12617 D71 0.00540 0.00001 0.00000 0.00013 0.00013 0.00553 D72 -0.44522 -0.00003 0.00000 0.00088 0.00087 -0.44435 D73 2.68560 -0.00009 0.00000 0.00175 0.00175 2.68735 D74 0.02665 -0.00005 0.00000 -0.02508 -0.02508 0.00156 D75 2.18783 -0.00003 0.00000 -0.02466 -0.02468 2.16315 D76 -2.06330 -0.00007 0.00000 -0.02594 -0.02594 -2.08924 D77 -2.13348 -0.00001 0.00000 -0.02609 -0.02608 -2.15956 D78 0.02771 0.00001 0.00000 -0.02568 -0.02568 0.00203 D79 2.05977 -0.00003 0.00000 -0.02696 -0.02694 2.03282 D80 2.11988 0.00000 0.00000 -0.02719 -0.02720 2.09268 D81 -2.00211 0.00002 0.00000 -0.02678 -0.02680 -2.02891 D82 0.02994 -0.00002 0.00000 -0.02806 -0.02806 0.00188 D83 0.01285 -0.00001 0.00000 -0.00364 -0.00364 0.00921 D84 -3.12144 0.00001 0.00000 -0.00274 -0.00275 -3.12419 D85 -0.01134 0.00000 0.00000 0.00221 0.00222 -0.00913 D86 3.12172 -0.00004 0.00000 0.00290 0.00291 3.12463 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.052903 0.001800 NO RMS Displacement 0.010925 0.001200 NO Predicted change in Energy=-1.918646D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915245 -0.685667 1.418312 2 6 0 1.306808 -1.359171 0.263404 3 6 0 1.270629 1.355085 0.217188 4 6 0 0.896670 0.711300 1.394639 5 1 0 0.478850 -1.232728 2.267830 6 1 0 0.445437 1.275310 2.225104 7 6 0 -0.364720 -0.749406 -0.965573 8 1 0 0.012565 -1.402335 -1.756634 9 6 0 -0.384501 0.658862 -0.989163 10 1 0 -0.025237 1.295323 -1.801722 11 1 0 1.100215 2.438108 0.102448 12 1 0 1.164650 -2.449658 0.186952 13 6 0 2.321363 0.757601 -0.655518 14 1 0 2.197697 1.120358 -1.710486 15 1 0 3.316809 1.145620 -0.299651 16 6 0 2.342407 -0.764853 -0.628663 17 1 0 2.231455 -1.167816 -1.670366 18 1 0 3.347296 -1.112635 -0.257951 19 6 0 -1.494938 -1.186454 -0.100008 20 6 0 -1.527191 1.092200 -0.137759 21 8 0 -1.941888 -2.267092 0.249626 22 8 0 -2.004206 2.170895 0.176338 23 8 0 -2.167561 -0.047984 0.386443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393106 0.000000 3 C 2.394508 2.714891 0.000000 4 C 1.397291 2.394735 1.393088 0.000000 5 H 1.100635 2.172378 3.395413 2.171700 0.000000 6 H 2.171881 3.395692 2.172333 1.100633 2.508625 7 C 2.706526 2.162453 2.915849 3.048831 3.376405 8 H 3.377681 2.399475 3.616913 3.896102 4.054935 9 C 3.048448 2.915803 2.163207 2.706780 3.864129 10 H 3.895825 3.617379 2.399758 3.377531 4.817303 11 H 3.394655 3.806299 1.102335 2.166345 4.306972 12 H 2.165667 1.102368 3.806339 3.394403 2.506251 13 C 2.891532 2.520806 1.490853 2.497005 3.987759 14 H 3.833509 3.292110 2.151855 3.391430 4.931374 15 H 3.474553 3.260539 2.120813 2.986021 4.505831 16 C 2.496632 1.490457 2.521570 2.891873 3.475834 17 H 3.391874 2.151988 3.294097 3.834968 4.311059 18 H 2.984465 2.120420 3.260053 3.473234 3.823869 19 C 2.892242 2.830491 3.769402 3.399298 3.082959 20 C 3.398186 3.768515 2.832471 2.892825 3.900815 21 O 3.468421 3.373209 4.841641 4.270748 3.317082 22 O 4.269150 4.840637 3.375168 3.468394 4.703675 23 O 3.312867 3.715588 3.717310 3.313983 3.456404 6 7 8 9 10 6 H 0.000000 7 C 3.864745 0.000000 8 H 4.817821 1.092903 0.000000 9 C 3.376436 1.408604 2.234995 0.000000 10 H 4.054289 2.235020 2.698300 1.092889 0.000000 11 H 2.507289 3.667008 4.403199 2.561584 2.489671 12 H 4.306590 2.560887 2.490323 3.666880 4.404037 13 C 3.476363 3.095520 3.347883 2.728144 2.666357 14 H 4.310835 3.258358 3.337800 2.720484 2.231675 15 H 3.825700 4.193832 4.419604 3.796321 3.667137 16 C 3.988076 2.728055 2.665870 3.097250 3.350542 17 H 4.932891 2.722484 2.232916 3.262517 3.343197 18 H 4.504290 3.796278 3.667480 4.195138 4.422157 19 C 3.902754 1.489163 2.250240 2.329990 3.348891 20 C 3.083491 2.329835 3.348777 1.489433 2.250755 21 O 4.706427 2.503506 2.931343 3.538539 4.535680 22 O 3.316665 3.538366 4.535605 2.503613 2.931837 23 O 3.458257 2.360122 3.343650 2.360343 3.343963 11 12 13 14 15 11 H 0.000000 12 H 4.888920 0.000000 13 C 2.211293 3.512015 0.000000 14 H 2.495529 4.172825 1.122428 0.000000 15 H 2.597209 4.218364 1.126105 1.800973 0.000000 16 C 3.512339 2.211539 1.522837 2.178372 2.169704 17 H 4.174357 2.496161 2.178355 2.288774 2.899800 18 H 4.217468 2.597982 2.169880 2.901326 2.258846 19 C 4.462427 2.958283 4.318806 4.642260 5.350825 20 C 2.961829 4.460516 3.897614 4.043397 4.846999 21 O 5.604905 3.112529 5.305032 5.696756 6.293028 22 O 3.116776 5.602791 4.626006 4.724376 5.439757 23 O 4.115781 4.112355 4.678149 4.981727 5.654531 16 17 18 19 20 16 C 0.000000 17 H 1.122424 0.000000 18 H 1.126135 1.800851 0.000000 19 C 3.896465 4.043807 4.845371 0.000000 20 C 4.320119 4.645856 5.351296 2.279195 0.000000 21 O 4.624208 4.723512 5.437451 1.220569 3.406888 22 O 5.306571 5.700713 6.293548 3.406980 1.220567 23 O 4.678050 4.983555 5.653527 1.408961 1.408857 21 22 23 21 O 0.000000 22 O 4.439030 0.000000 23 O 2.234746 2.234782 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846028 0.697303 1.436353 2 6 0 -1.303245 1.356905 0.297660 3 6 0 -1.304225 -1.357986 0.296392 4 6 0 -0.846571 -0.699987 1.435816 5 1 0 -0.348575 1.252325 2.246223 6 1 0 -0.349499 -1.256300 2.245030 7 6 0 0.277194 0.704134 -1.026087 8 1 0 -0.142417 1.348986 -1.802315 9 6 0 0.277719 -0.704470 -1.026422 10 1 0 -0.141496 -1.349314 -1.802851 11 1 0 -1.155230 -2.444983 0.189713 12 1 0 -1.152668 2.443935 0.193227 13 6 0 -2.401807 -0.760718 -0.516768 14 1 0 -2.351447 -1.142523 -1.571061 15 1 0 -3.376847 -1.129171 -0.090561 16 6 0 -2.401946 0.762117 -0.515079 17 1 0 -2.353796 1.146249 -1.568625 18 1 0 -3.376206 1.129671 -0.086239 19 6 0 1.466612 1.139958 -0.243177 20 6 0 1.467734 -1.139237 -0.243317 21 8 0 1.948849 2.220025 0.057974 22 8 0 1.950550 -2.219005 0.057968 23 8 0 2.155045 0.000606 0.218461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577501 0.8579365 0.6508645 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6054859222 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001167 0.000108 0.001097 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) = -0.515044051842E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 0.000016879 -0.000053548 -0.000063865 2 6 -0.000023033 0.000042697 0.000163116 3 6 0.000164615 -0.000245827 -0.000063018 4 6 0.000031024 0.000120819 -0.000199504 5 1 -0.000002831 -0.000011885 -0.000006932 6 1 0.000010842 -0.000006883 0.000002968 7 6 -0.000023061 0.000199565 -0.000061639 8 1 0.000046068 0.000009389 -0.000012782 9 6 -0.000156657 -0.000231477 0.000102067 10 1 0.000014183 0.000002294 0.000014205 11 1 -0.000043562 -0.000017573 0.000072772 12 1 -0.000002673 0.000004033 -0.000009663 13 6 -0.000125495 0.000173975 0.000108513 14 1 0.000010299 -0.000005792 -0.000006355 15 1 -0.000005499 0.000020377 0.000003577 16 6 -0.000004679 -0.000025982 0.000000293 17 1 -0.000024183 -0.000001517 0.000001085 18 1 0.000006106 0.000000365 -0.000000113 19 6 -0.000038281 0.000014694 0.000019360 20 6 0.000173033 0.000036099 -0.000071947 21 8 0.000016131 -0.000011832 -0.000002751 22 8 -0.000009555 0.000005192 -0.000010740 23 8 -0.000029669 -0.000017184 0.000021354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245827 RMS 0.000078669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000216806 RMS 0.000035121 Search for a saddle point. Step number 25 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 14 16 17 20 21 22 23 24 25 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 0 0 Eigenvalues --- -0.06988 0.00096 0.00514 0.00663 0.01012 Eigenvalues --- 0.01126 0.01267 0.01481 0.01683 0.02009 Eigenvalues --- 0.02116 0.02435 0.02675 0.02884 0.03378 Eigenvalues --- 0.03561 0.03654 0.03732 0.03863 0.03907 Eigenvalues --- 0.04295 0.04371 0.04453 0.04837 0.05432 Eigenvalues --- 0.06140 0.06895 0.06993 0.07907 0.08220 Eigenvalues --- 0.08502 0.09961 0.10106 0.10279 0.10469 Eigenvalues --- 0.12586 0.13230 0.15385 0.16700 0.26589 Eigenvalues --- 0.28720 0.29697 0.31139 0.31774 0.32257 Eigenvalues --- 0.32364 0.32738 0.33219 0.33445 0.34019 Eigenvalues --- 0.36013 0.36409 0.36601 0.39085 0.40792 Eigenvalues --- 0.41910 0.45837 0.49975 0.55778 0.66546 Eigenvalues --- 0.88991 1.13239 1.15623 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.57738 0.54344 -0.18012 0.14527 -0.12965 D34 D65 D6 D33 D73 1 0.12580 -0.12268 -0.12075 0.11984 0.11937 RFO step: Lambda0=1.055447255D-07 Lambda=-1.42423625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197840 RMS(Int)= 0.00000190 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 -0.00013 0.00000 -0.00022 -0.00022 2.63237 R2 2.64050 0.00001 0.00000 -0.00010 -0.00010 2.64040 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R4 4.08644 0.00002 0.00000 0.00009 0.00009 4.08653 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08318 R6 2.81656 -0.00001 0.00000 0.00021 0.00021 2.81676 R7 2.63256 -0.00018 0.00000 -0.00012 -0.00012 2.63243 R8 4.08787 0.00000 0.00000 -0.00207 -0.00207 4.08580 R9 2.08311 -0.00002 0.00000 0.00007 0.00007 2.08319 R10 2.81730 -0.00022 0.00000 -0.00099 -0.00099 2.81631 R11 2.07989 -0.00001 0.00000 0.00000 0.00000 2.07989 R12 2.06529 0.00002 0.00000 0.00007 0.00007 2.06536 R13 2.66188 -0.00019 0.00000 -0.00021 -0.00021 2.66166 R14 2.81411 0.00003 0.00000 0.00026 0.00026 2.81437 R15 2.06526 0.00000 0.00000 0.00009 0.00009 2.06535 R16 2.81462 -0.00012 0.00000 -0.00077 -0.00077 2.81385 R17 2.12108 0.00000 0.00000 -0.00001 -0.00001 2.12107 R18 2.12803 0.00000 0.00000 0.00005 0.00005 2.12808 R19 2.87774 0.00003 0.00000 0.00036 0.00036 2.87811 R20 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 R21 2.12809 0.00001 0.00000 -0.00005 -0.00005 2.12803 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66255 -0.00001 0.00000 -0.00002 -0.00002 2.66253 R24 2.30654 0.00001 0.00000 0.00001 0.00001 2.30655 R25 2.66235 0.00003 0.00000 0.00037 0.00037 2.66272 A1 2.06353 -0.00004 0.00000 -0.00033 -0.00033 2.06320 A2 2.10716 0.00000 0.00000 -0.00005 -0.00005 2.10712 A3 2.09987 0.00003 0.00000 0.00038 0.00038 2.10024 A4 1.68863 0.00000 0.00000 -0.00023 -0.00023 1.68840 A5 2.09381 0.00001 0.00000 0.00010 0.00010 2.09391 A6 2.09289 -0.00001 0.00000 0.00038 0.00038 2.09327 A7 1.71110 0.00000 0.00000 0.00030 0.00030 1.71140 A8 1.65539 -0.00001 0.00000 -0.00050 -0.00050 1.65489 A9 2.02923 0.00000 0.00000 -0.00032 -0.00032 2.02891 A10 1.68829 -0.00002 0.00000 0.00055 0.00055 1.68884 A11 2.09498 -0.00004 0.00000 -0.00151 -0.00151 2.09347 A12 2.09295 0.00005 0.00000 -0.00005 -0.00006 2.09290 A13 1.71114 0.00000 0.00000 -0.00015 -0.00015 1.71098 A14 1.65472 0.00003 0.00000 0.00085 0.00085 1.65557 A15 2.02837 -0.00001 0.00000 0.00110 0.00110 2.02947 A16 2.06323 0.00003 0.00000 0.00005 0.00005 2.06328 A17 2.10017 -0.00002 0.00000 -0.00010 -0.00010 2.10007 A18 2.10712 -0.00001 0.00000 0.00009 0.00009 2.10721 A19 1.54685 0.00001 0.00000 -0.00013 -0.00013 1.54673 A20 1.87788 0.00000 0.00000 -0.00059 -0.00059 1.87730 A21 1.74525 -0.00003 0.00000 0.00099 0.00099 1.74624 A22 2.20187 -0.00001 0.00000 -0.00027 -0.00027 2.20160 A23 2.10294 0.00001 0.00000 0.00055 0.00055 2.10349 A24 1.86763 0.00001 0.00000 -0.00033 -0.00033 1.86729 A25 1.87726 0.00001 0.00000 0.00056 0.00056 1.87782 A26 1.54646 -0.00001 0.00000 0.00029 0.00029 1.54675 A27 1.74628 -0.00002 0.00000 -0.00122 -0.00122 1.74507 A28 2.20193 0.00000 0.00000 -0.00027 -0.00027 2.20166 A29 1.86719 0.00005 0.00000 0.00049 0.00049 1.86768 A30 2.10339 -0.00003 0.00000 -0.00010 -0.00010 2.10329 A31 1.92092 0.00001 0.00000 0.00063 0.00063 1.92155 A32 1.87542 0.00000 0.00000 -0.00006 -0.00006 1.87536 A33 1.98240 -0.00002 0.00000 -0.00059 -0.00060 1.98181 A34 1.85777 -0.00001 0.00000 -0.00006 -0.00006 1.85771 A35 1.91900 0.00000 0.00000 -0.00010 -0.00010 1.91889 A36 1.90360 0.00002 0.00000 0.00022 0.00022 1.90381 A37 1.98188 -0.00001 0.00000 0.00022 0.00022 1.98210 A38 1.92158 0.00000 0.00000 -0.00046 -0.00046 1.92112 A39 1.87532 0.00000 0.00000 0.00026 0.00026 1.87558 A40 1.91898 0.00000 0.00000 -0.00012 -0.00012 1.91886 A41 1.90380 0.00001 0.00000 -0.00006 -0.00006 1.90374 A42 1.85756 0.00000 0.00000 0.00017 0.00017 1.85773 A43 2.35217 -0.00001 0.00000 -0.00040 -0.00040 2.35177 A44 1.90271 -0.00001 0.00000 0.00008 0.00008 1.90279 A45 2.02826 0.00003 0.00000 0.00033 0.00033 2.02859 A46 2.35189 -0.00001 0.00000 0.00025 0.00025 2.35214 A47 1.90281 0.00002 0.00000 -0.00008 -0.00008 1.90273 A48 2.02845 -0.00001 0.00000 -0.00017 -0.00017 2.02828 A49 1.88439 -0.00006 0.00000 -0.00015 -0.00015 1.88424 D1 -1.14996 0.00000 0.00000 0.00005 0.00005 -1.14991 D2 -2.95367 0.00000 0.00000 -0.00019 -0.00019 -2.95386 D3 0.58788 -0.00001 0.00000 -0.00059 -0.00059 0.58729 D4 1.82209 0.00000 0.00000 0.00007 0.00007 1.82216 D5 0.01838 0.00000 0.00000 -0.00017 -0.00017 0.01821 D6 -2.72326 -0.00001 0.00000 -0.00057 -0.00057 -2.72383 D7 0.00012 -0.00001 0.00000 -0.00037 -0.00037 -0.00024 D8 2.97261 0.00000 0.00000 -0.00008 -0.00008 2.97253 D9 -2.97266 0.00000 0.00000 -0.00034 -0.00034 -2.97300 D10 -0.00017 0.00000 0.00000 -0.00006 -0.00006 -0.00023 D11 -3.05122 -0.00002 0.00000 0.00163 0.00163 -3.04959 D12 1.00315 -0.00001 0.00000 0.00210 0.00210 1.00525 D13 -0.94393 -0.00001 0.00000 0.00224 0.00224 -0.94169 D14 -0.92807 -0.00001 0.00000 0.00175 0.00175 -0.92632 D15 3.12630 0.00000 0.00000 0.00222 0.00222 3.12852 D16 1.17922 0.00000 0.00000 0.00236 0.00236 1.18159 D17 1.12130 -0.00001 0.00000 0.00138 0.00138 1.12268 D18 -1.10751 0.00000 0.00000 0.00184 0.00184 -1.10567 D19 -3.05459 0.00000 0.00000 0.00199 0.00199 -3.05260 D20 -0.56311 0.00000 0.00000 0.00276 0.00276 -0.56035 D21 -2.72329 0.00001 0.00000 0.00311 0.00311 -2.72018 D22 1.54380 0.00001 0.00000 0.00300 0.00300 1.54680 D23 1.19366 -0.00001 0.00000 0.00226 0.00226 1.19592 D24 -0.96651 0.00000 0.00000 0.00261 0.00261 -0.96390 D25 -2.98261 -0.00001 0.00000 0.00251 0.00251 -2.98010 D26 2.96413 -0.00001 0.00000 0.00229 0.00229 2.96642 D27 0.80396 0.00000 0.00000 0.00264 0.00264 0.80659 D28 -1.21214 -0.00001 0.00000 0.00253 0.00253 -1.20961 D29 1.14987 0.00002 0.00000 -0.00001 -0.00001 1.14986 D30 -1.82192 0.00001 0.00000 -0.00028 -0.00028 -1.82219 D31 2.95371 -0.00002 0.00000 -0.00024 -0.00025 2.95346 D32 -0.01808 -0.00002 0.00000 -0.00051 -0.00051 -0.01859 D33 -0.58699 -0.00002 0.00000 -0.00133 -0.00133 -0.58832 D34 2.72441 -0.00002 0.00000 -0.00159 -0.00159 2.72282 D35 -1.00477 -0.00003 0.00000 0.00192 0.00192 -1.00286 D36 3.04981 -0.00002 0.00000 0.00198 0.00198 3.05179 D37 0.94205 0.00002 0.00000 0.00213 0.00213 0.94418 D38 -3.12906 0.00002 0.00000 0.00338 0.00338 -3.12568 D39 0.92552 0.00003 0.00000 0.00345 0.00345 0.92897 D40 -1.18224 0.00007 0.00000 0.00359 0.00359 -1.17864 D41 1.10576 0.00002 0.00000 0.00211 0.00211 1.10788 D42 -1.12284 0.00003 0.00000 0.00218 0.00218 -1.12066 D43 3.05259 0.00007 0.00000 0.00232 0.00232 3.05491 D44 2.72072 0.00000 0.00000 0.00337 0.00337 2.72409 D45 -1.54641 0.00000 0.00000 0.00359 0.00359 -1.54281 D46 0.56065 0.00000 0.00000 0.00345 0.00345 0.56410 D47 0.96474 0.00000 0.00000 0.00223 0.00223 0.96697 D48 2.98080 0.00000 0.00000 0.00245 0.00245 2.98325 D49 -1.19533 0.00000 0.00000 0.00231 0.00231 -1.19302 D50 -0.80526 -0.00001 0.00000 0.00175 0.00175 -0.80351 D51 1.21080 -0.00002 0.00000 0.00198 0.00198 1.21278 D52 -2.96533 -0.00001 0.00000 0.00184 0.00184 -2.96350 D53 0.00085 0.00003 0.00000 -0.00219 -0.00219 -0.00134 D54 1.77266 0.00002 0.00000 -0.00148 -0.00148 1.77117 D55 -1.86219 0.00003 0.00000 -0.00125 -0.00125 -1.86344 D56 -1.77195 0.00002 0.00000 -0.00142 -0.00142 -1.77336 D57 -0.00014 0.00001 0.00000 -0.00071 -0.00071 -0.00085 D58 2.64820 0.00002 0.00000 -0.00048 -0.00048 2.64772 D59 1.86317 0.00000 0.00000 -0.00145 -0.00145 1.86172 D60 -2.64821 -0.00001 0.00000 -0.00075 -0.00075 -2.64896 D61 0.00013 0.00001 0.00000 -0.00052 -0.00052 -0.00039 D62 -1.20263 0.00000 0.00000 0.00020 0.00020 -1.20243 D63 1.94932 -0.00001 0.00000 -0.00010 -0.00010 1.94922 D64 0.44380 0.00000 0.00000 0.00077 0.00077 0.44457 D65 -2.68743 -0.00001 0.00000 0.00047 0.00047 -2.68696 D66 3.12548 0.00001 0.00000 0.00055 0.00055 3.12603 D67 -0.00575 0.00000 0.00000 0.00025 0.00025 -0.00550 D68 1.20235 -0.00001 0.00000 0.00086 0.00086 1.20321 D69 -1.94914 -0.00002 0.00000 0.00035 0.00035 -1.94878 D70 -3.12617 0.00000 0.00000 0.00113 0.00113 -3.12504 D71 0.00553 -0.00001 0.00000 0.00063 0.00063 0.00616 D72 -0.44435 0.00003 0.00000 0.00128 0.00128 -0.44307 D73 2.68735 0.00002 0.00000 0.00077 0.00077 2.68812 D74 0.00156 0.00000 0.00000 -0.00397 -0.00397 -0.00241 D75 2.16315 -0.00001 0.00000 -0.00450 -0.00450 2.15865 D76 -2.08924 0.00000 0.00000 -0.00440 -0.00440 -2.09364 D77 -2.15956 0.00000 0.00000 -0.00429 -0.00429 -2.16385 D78 0.00203 -0.00001 0.00000 -0.00482 -0.00482 -0.00279 D79 2.03282 0.00000 0.00000 -0.00472 -0.00472 2.02811 D80 2.09268 -0.00001 0.00000 -0.00428 -0.00428 2.08840 D81 -2.02891 -0.00002 0.00000 -0.00481 -0.00481 -2.03372 D82 0.00188 -0.00001 0.00000 -0.00471 -0.00471 -0.00283 D83 0.00921 0.00000 0.00000 0.00015 0.00015 0.00936 D84 -3.12419 -0.00001 0.00000 -0.00009 -0.00009 -3.12427 D85 -0.00913 0.00001 0.00000 -0.00047 -0.00047 -0.00960 D86 3.12463 0.00000 0.00000 -0.00087 -0.00087 3.12377 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007753 0.001800 NO RMS Displacement 0.001979 0.001200 NO Predicted change in Energy=-6.593985D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915750 -0.686500 1.418298 2 6 0 1.307598 -1.359389 0.263269 3 6 0 1.269358 1.354352 0.216952 4 6 0 0.895925 0.710395 1.394399 5 1 0 0.480179 -1.234166 2.267847 6 1 0 0.444344 1.274046 2.224916 7 6 0 -0.365076 -0.750743 -0.964787 8 1 0 0.011566 -1.404527 -1.755501 9 6 0 -0.383778 0.657404 -0.989755 10 1 0 -0.023591 1.292583 -1.802971 11 1 0 1.097082 2.437256 0.103504 12 1 0 1.166712 -2.450032 0.186667 13 6 0 2.321538 0.758741 -0.654392 14 1 0 2.200590 1.123070 -1.709128 15 1 0 3.316247 1.145989 -0.295548 16 6 0 2.341821 -0.763955 -0.629832 17 1 0 2.228144 -1.165201 -1.671921 18 1 0 3.347364 -1.112754 -0.261946 19 6 0 -1.495578 -1.185630 -0.098271 20 6 0 -1.525833 1.093016 -0.139375 21 8 0 -1.942903 -2.265614 0.252899 22 8 0 -2.002478 2.172487 0.172639 23 8 0 -2.167128 -0.045965 0.386826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392989 0.000000 3 C 2.394441 2.714405 0.000000 4 C 1.397240 2.394355 1.393023 0.000000 5 H 1.100633 2.172242 3.395497 2.171883 0.000000 6 H 2.171773 3.395328 2.172330 1.100630 2.508836 7 C 2.706240 2.162500 2.915357 3.048082 3.376103 8 H 3.377294 2.399409 3.617184 3.895748 4.054127 9 C 3.048536 2.915180 2.162114 2.706407 3.864768 10 H 3.895601 3.615849 2.399088 3.377518 4.817656 11 H 3.394026 3.805832 1.102375 2.165392 4.306308 12 H 2.165627 1.102369 3.805889 3.394148 2.506185 13 C 2.891541 2.521240 1.490327 2.496448 3.987702 14 H 3.834861 3.293993 2.151853 3.391804 4.932820 15 H 3.472416 3.259428 2.120336 2.983894 4.503267 16 C 2.496901 1.490567 2.520802 2.891683 3.476112 17 H 3.391311 2.151760 3.291695 3.833404 4.310674 18 H 2.986244 2.120690 3.260990 3.475183 3.825616 19 C 2.891992 2.831730 3.767724 3.397390 3.082934 20 C 3.399169 3.768918 2.829904 2.892019 3.903150 21 O 3.467514 3.374478 4.839842 4.268325 3.315905 22 O 4.271011 4.841380 3.372866 3.468595 4.707310 23 O 3.313361 3.716728 3.714725 3.312036 3.458077 6 7 8 9 10 6 H 0.000000 7 C 3.863824 0.000000 8 H 4.817236 1.092941 0.000000 9 C 3.376410 1.408492 2.234775 0.000000 10 H 4.055019 2.234803 2.697756 1.092935 0.000000 11 H 2.505895 3.666400 4.403809 2.560476 2.490147 12 H 4.306394 2.561211 2.489871 3.666626 4.402573 13 C 3.475602 3.097221 3.350841 2.727906 2.665305 14 H 4.310905 3.263107 3.344058 2.722738 2.232605 15 H 3.823214 4.194951 4.422387 3.796159 3.667197 16 C 3.987914 2.727574 2.665999 3.094947 3.346756 17 H 4.931248 2.719670 2.231027 3.257204 3.335894 18 H 4.506531 3.795687 3.666522 4.193397 4.418567 19 C 3.900064 1.489299 2.250735 2.329725 3.348774 20 C 3.082894 2.329830 3.348608 1.489025 2.250358 21 O 4.702871 2.503424 2.931739 3.538233 4.535541 22 O 3.317525 3.538375 4.535319 2.503363 2.931426 23 O 3.455544 2.360289 3.343944 2.360094 3.343901 11 12 13 14 15 11 H 0.000000 12 H 4.888491 0.000000 13 C 2.211585 3.512439 0.000000 14 H 2.496087 4.174926 1.122423 0.000000 15 H 2.598327 4.217156 1.126133 1.800951 0.000000 16 C 3.512109 2.211427 1.523029 2.178461 2.170055 17 H 4.172425 2.496353 2.178450 2.288740 2.901719 18 H 4.218991 2.597077 2.169983 2.899713 2.259207 19 C 4.459585 2.961028 4.319748 4.646140 5.350610 20 C 2.957305 4.461983 3.896055 4.043669 4.844887 21 O 5.601858 3.115782 5.306162 5.700989 6.292733 22 O 3.111617 5.604609 4.623827 4.723146 5.437070 23 O 4.111171 4.115106 4.677586 4.983637 5.652769 16 17 18 19 20 16 C 0.000000 17 H 1.122439 0.000000 18 H 1.126107 1.800953 0.000000 19 C 3.896921 4.042635 4.846254 0.000000 20 C 4.318291 4.641184 5.350559 2.279218 0.000000 21 O 4.625262 4.723714 5.438848 1.220568 3.407084 22 O 5.304676 5.695676 6.293050 3.406947 1.220574 23 O 4.677577 4.980919 5.654075 1.408949 1.409051 21 22 23 21 O 0.000000 22 O 4.439226 0.000000 23 O 2.234963 2.234840 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846458 0.700360 1.435412 2 6 0 -1.304165 1.357619 0.295704 3 6 0 -1.302621 -1.356785 0.298129 4 6 0 -0.845526 -0.696879 1.436593 5 1 0 -0.349859 1.257258 2.244515 6 1 0 -0.347949 -1.251576 2.246602 7 6 0 0.277514 0.704322 -1.026377 8 1 0 -0.141586 1.348827 -1.803223 9 6 0 0.277117 -0.704171 -1.025979 10 1 0 -0.142986 -1.348929 -1.802064 11 1 0 -1.151503 -2.443795 0.194182 12 1 0 -1.155061 2.444693 0.189615 13 6 0 -2.401739 -0.762717 -0.514335 14 1 0 -2.354100 -1.147571 -1.567640 15 1 0 -3.375748 -1.129904 -0.084620 16 6 0 -2.401527 0.760310 -0.517197 17 1 0 -2.350842 1.141163 -1.571831 18 1 0 -3.376645 1.129292 -0.091621 19 6 0 1.467228 1.139338 -0.243210 20 6 0 1.466531 -1.139880 -0.243262 21 8 0 1.949764 2.219292 0.057863 22 8 0 1.949040 -2.219934 0.057515 23 8 0 2.154716 -0.000429 0.218774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578037 0.8581802 0.6509951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6294792602 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000457 -0.000025 0.000056 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045656496E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 0.000000999 0.000024681 0.000036996 2 6 0.000024987 -0.000023897 -0.000080117 3 6 -0.000078725 0.000123408 0.000078728 4 6 -0.000032258 -0.000045889 0.000085633 5 1 -0.000000348 0.000009000 0.000004279 6 1 -0.000003312 0.000004314 -0.000000823 7 6 -0.000029043 0.000014972 0.000026834 8 1 -0.000011801 -0.000008908 0.000022904 9 6 0.000105787 0.000007082 -0.000085951 10 1 -0.000004285 -0.000004892 -0.000016632 11 1 0.000019220 0.000011178 -0.000032854 12 1 -0.000011319 0.000002752 -0.000006552 13 6 0.000079424 -0.000096814 -0.000072032 14 1 -0.000007588 -0.000001682 0.000001023 15 1 0.000005492 -0.000007144 -0.000009684 16 6 0.000009387 0.000010023 0.000000177 17 1 0.000013254 0.000000412 -0.000000554 18 1 -0.000003759 0.000001196 0.000003444 19 6 0.000044532 -0.000025985 -0.000024440 20 6 -0.000137865 -0.000004171 0.000082267 21 8 -0.000024168 0.000015328 0.000012951 22 8 0.000011222 -0.000000366 0.000008688 23 8 0.000030166 -0.000004599 -0.000034286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137865 RMS 0.000042546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135802 RMS 0.000019473 Search for a saddle point. Step number 26 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 14 16 17 20 21 22 23 24 25 26 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 0 0 0 Eigenvalues --- -0.06943 0.00043 0.00404 0.00642 0.00974 Eigenvalues --- 0.01119 0.01250 0.01479 0.01676 0.01996 Eigenvalues --- 0.02119 0.02425 0.02668 0.02881 0.03369 Eigenvalues --- 0.03515 0.03660 0.03757 0.03864 0.03930 Eigenvalues --- 0.04302 0.04387 0.04489 0.04850 0.05441 Eigenvalues --- 0.06097 0.06898 0.06997 0.07918 0.08220 Eigenvalues --- 0.08518 0.10039 0.10118 0.10269 0.10485 Eigenvalues --- 0.12600 0.13227 0.15399 0.16701 0.26587 Eigenvalues --- 0.28715 0.29773 0.31173 0.31770 0.32257 Eigenvalues --- 0.32365 0.32739 0.33235 0.33469 0.34034 Eigenvalues --- 0.36036 0.36420 0.36605 0.39089 0.40792 Eigenvalues --- 0.41950 0.45874 0.49996 0.55752 0.66468 Eigenvalues --- 0.88826 1.13238 1.15621 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.57583 0.54745 -0.17853 0.14794 -0.12773 D65 D34 D6 D33 D73 1 -0.12514 0.12364 -0.11893 0.11742 0.11722 RFO step: Lambda0=3.277442977D-09 Lambda=-5.03097200D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178822 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63237 0.00007 0.00000 0.00005 0.00005 2.63242 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64042 R3 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08653 0.00000 0.00000 -0.00002 -0.00002 4.08651 R5 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 2.81676 0.00001 0.00000 -0.00006 -0.00006 2.81670 R7 2.63243 0.00007 0.00000 0.00008 0.00008 2.63251 R8 4.08580 0.00002 0.00000 0.00067 0.00067 4.08648 R9 2.08319 0.00001 0.00000 -0.00001 -0.00001 2.08317 R10 2.81631 0.00014 0.00000 0.00023 0.00023 2.81654 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06536 -0.00002 0.00000 -0.00003 -0.00003 2.06533 R13 2.66166 0.00002 0.00000 0.00006 0.00006 2.66172 R14 2.81437 -0.00002 0.00000 -0.00012 -0.00012 2.81425 R15 2.06535 0.00001 0.00000 -0.00001 -0.00001 2.06534 R16 2.81385 0.00011 0.00000 0.00030 0.00030 2.81414 R17 2.12107 0.00000 0.00000 0.00003 0.00003 2.12110 R18 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12806 R19 2.87811 -0.00002 0.00000 -0.00008 -0.00008 2.87803 R20 2.12110 0.00000 0.00000 -0.00003 -0.00003 2.12107 R21 2.12803 0.00000 0.00000 0.00003 0.00003 2.12806 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66253 -0.00001 0.00000 0.00001 0.00001 2.66254 R24 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R25 2.66272 -0.00003 0.00000 -0.00014 -0.00014 2.66258 A1 2.06320 0.00002 0.00000 0.00006 0.00006 2.06326 A2 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A3 2.10024 -0.00002 0.00000 -0.00008 -0.00008 2.10016 A4 1.68840 0.00000 0.00000 0.00025 0.00025 1.68866 A5 2.09391 0.00000 0.00000 0.00001 0.00002 2.09393 A6 2.09327 0.00001 0.00000 -0.00031 -0.00031 2.09297 A7 1.71140 -0.00001 0.00000 -0.00025 -0.00025 1.71115 A8 1.65489 0.00001 0.00000 0.00024 0.00024 1.65513 A9 2.02891 -0.00001 0.00000 0.00020 0.00020 2.02911 A10 1.68884 0.00001 0.00000 -0.00049 -0.00049 1.68834 A11 2.09347 0.00002 0.00000 0.00031 0.00031 2.09378 A12 2.09290 -0.00001 0.00000 0.00030 0.00030 2.09320 A13 1.71098 0.00001 0.00000 0.00019 0.00019 1.71117 A14 1.65557 -0.00002 0.00000 -0.00042 -0.00042 1.65514 A15 2.02947 0.00000 0.00000 -0.00033 -0.00033 2.02914 A16 2.06328 -0.00002 0.00000 0.00005 0.00005 2.06332 A17 2.10007 0.00002 0.00000 0.00002 0.00003 2.10009 A18 2.10721 0.00001 0.00000 -0.00006 -0.00006 2.10716 A19 1.54673 -0.00001 0.00000 0.00018 0.00018 1.54691 A20 1.87730 0.00000 0.00000 0.00036 0.00036 1.87766 A21 1.74624 0.00001 0.00000 -0.00073 -0.00073 1.74551 A22 2.20160 0.00001 0.00000 0.00000 0.00000 2.20160 A23 2.10349 -0.00002 0.00000 -0.00011 -0.00011 2.10337 A24 1.86729 0.00001 0.00000 0.00015 0.00015 1.86744 A25 1.87782 0.00000 0.00000 -0.00034 -0.00034 1.87747 A26 1.54675 0.00001 0.00000 -0.00038 -0.00038 1.54637 A27 1.74507 0.00000 0.00000 0.00127 0.00127 1.74634 A28 2.20166 0.00000 0.00000 0.00009 0.00009 2.20175 A29 1.86768 -0.00002 0.00000 -0.00019 -0.00019 1.86748 A30 2.10329 0.00002 0.00000 -0.00011 -0.00011 2.10318 A31 1.92155 0.00000 0.00000 -0.00026 -0.00026 1.92129 A32 1.87536 0.00000 0.00000 0.00013 0.00013 1.87549 A33 1.98181 0.00000 0.00000 0.00022 0.00021 1.98202 A34 1.85771 0.00000 0.00000 -0.00003 -0.00003 1.85769 A35 1.91889 0.00000 0.00000 -0.00002 -0.00002 1.91887 A36 1.90381 0.00000 0.00000 -0.00004 -0.00004 1.90377 A37 1.98210 0.00000 0.00000 -0.00008 -0.00008 1.98201 A38 1.92112 0.00000 0.00000 0.00021 0.00021 1.92133 A39 1.87558 0.00000 0.00000 -0.00018 -0.00018 1.87541 A40 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A41 1.90374 0.00000 0.00000 0.00000 0.00000 1.90375 A42 1.85773 0.00000 0.00000 0.00001 0.00001 1.85774 A43 2.35177 0.00003 0.00000 0.00018 0.00018 2.35195 A44 1.90279 0.00001 0.00000 -0.00004 -0.00004 1.90274 A45 2.02859 -0.00004 0.00000 -0.00014 -0.00014 2.02845 A46 2.35214 0.00001 0.00000 -0.00009 -0.00009 2.35205 A47 1.90273 -0.00003 0.00000 0.00003 0.00003 1.90276 A48 2.02828 0.00002 0.00000 0.00006 0.00006 2.02834 A49 1.88424 0.00003 0.00000 0.00006 0.00006 1.88430 D1 -1.14991 0.00000 0.00000 0.00003 0.00003 -1.14989 D2 -2.95386 0.00001 0.00000 0.00017 0.00017 -2.95369 D3 0.58729 0.00001 0.00000 0.00039 0.00039 0.58768 D4 1.82216 0.00000 0.00000 0.00017 0.00017 1.82232 D5 0.01821 0.00001 0.00000 0.00031 0.00031 0.01852 D6 -2.72383 0.00001 0.00000 0.00053 0.00053 -2.72330 D7 -0.00024 0.00000 0.00000 0.00045 0.00045 0.00021 D8 2.97253 0.00000 0.00000 0.00053 0.00053 2.97306 D9 -2.97300 0.00000 0.00000 0.00030 0.00030 -2.97271 D10 -0.00023 0.00000 0.00000 0.00038 0.00038 0.00015 D11 -3.04959 0.00001 0.00000 -0.00192 -0.00192 -3.05151 D12 1.00525 0.00001 0.00000 -0.00208 -0.00208 1.00317 D13 -0.94169 -0.00001 0.00000 -0.00206 -0.00206 -0.94374 D14 -0.92632 0.00001 0.00000 -0.00190 -0.00190 -0.92822 D15 3.12852 0.00000 0.00000 -0.00206 -0.00206 3.12646 D16 1.18159 -0.00001 0.00000 -0.00204 -0.00204 1.17955 D17 1.12268 0.00000 0.00000 -0.00170 -0.00170 1.12098 D18 -1.10567 0.00000 0.00000 -0.00185 -0.00185 -1.10752 D19 -3.05260 -0.00002 0.00000 -0.00183 -0.00183 -3.05443 D20 -0.56035 -0.00001 0.00000 -0.00245 -0.00245 -0.56281 D21 -2.72018 0.00000 0.00000 -0.00261 -0.00261 -2.72279 D22 1.54680 0.00000 0.00000 -0.00263 -0.00263 1.54418 D23 1.19592 0.00000 0.00000 -0.00208 -0.00208 1.19385 D24 -0.96390 0.00000 0.00000 -0.00223 -0.00223 -0.96613 D25 -2.98010 0.00000 0.00000 -0.00225 -0.00225 -2.98235 D26 2.96642 0.00000 0.00000 -0.00220 -0.00220 2.96422 D27 0.80659 0.00000 0.00000 -0.00235 -0.00235 0.80424 D28 -1.20961 0.00000 0.00000 -0.00237 -0.00237 -1.21198 D29 1.14986 -0.00001 0.00000 0.00012 0.00012 1.14998 D30 -1.82219 -0.00001 0.00000 0.00003 0.00003 -1.82217 D31 2.95346 0.00001 0.00000 0.00012 0.00012 2.95358 D32 -0.01859 0.00001 0.00000 0.00003 0.00003 -0.01856 D33 -0.58832 0.00001 0.00000 0.00085 0.00085 -0.58747 D34 2.72282 0.00001 0.00000 0.00076 0.00076 2.72357 D35 -1.00286 0.00001 0.00000 -0.00206 -0.00206 -1.00492 D36 3.05179 0.00001 0.00000 -0.00194 -0.00194 3.04985 D37 0.94418 -0.00001 0.00000 -0.00186 -0.00186 0.94232 D38 -3.12568 -0.00001 0.00000 -0.00231 -0.00231 -3.12799 D39 0.92897 -0.00001 0.00000 -0.00219 -0.00219 0.92678 D40 -1.17864 -0.00003 0.00000 -0.00210 -0.00210 -1.18075 D41 1.10788 -0.00001 0.00000 -0.00192 -0.00192 1.10596 D42 -1.12066 -0.00001 0.00000 -0.00180 -0.00180 -1.12246 D43 3.05491 -0.00003 0.00000 -0.00171 -0.00171 3.05320 D44 2.72409 0.00000 0.00000 -0.00296 -0.00296 2.72113 D45 -1.54281 0.00000 0.00000 -0.00306 -0.00306 -1.54587 D46 0.56410 0.00000 0.00000 -0.00289 -0.00289 0.56121 D47 0.96697 0.00000 0.00000 -0.00219 -0.00218 0.96479 D48 2.98325 0.00000 0.00000 -0.00228 -0.00228 2.98097 D49 -1.19302 0.00000 0.00000 -0.00212 -0.00212 -1.19514 D50 -0.80351 0.00000 0.00000 -0.00211 -0.00211 -0.80562 D51 1.21278 0.00001 0.00000 -0.00221 -0.00221 1.21056 D52 -2.96350 0.00001 0.00000 -0.00205 -0.00205 -2.96554 D53 -0.00134 -0.00002 0.00000 0.00236 0.00236 0.00103 D54 1.77117 -0.00001 0.00000 0.00163 0.00163 1.77280 D55 -1.86344 -0.00002 0.00000 0.00115 0.00115 -1.86229 D56 -1.77336 -0.00001 0.00000 0.00182 0.00182 -1.77154 D57 -0.00085 0.00000 0.00000 0.00109 0.00109 0.00023 D58 2.64772 0.00000 0.00000 0.00061 0.00061 2.64833 D59 1.86172 -0.00001 0.00000 0.00176 0.00176 1.86347 D60 -2.64896 0.00000 0.00000 0.00102 0.00102 -2.64794 D61 -0.00039 0.00000 0.00000 0.00054 0.00054 0.00016 D62 -1.20243 0.00001 0.00000 -0.00004 -0.00004 -1.20247 D63 1.94922 0.00001 0.00000 0.00003 0.00003 1.94925 D64 0.44457 -0.00001 0.00000 -0.00028 -0.00028 0.44429 D65 -2.68696 0.00000 0.00000 -0.00022 -0.00022 -2.68718 D66 3.12603 0.00000 0.00000 -0.00019 -0.00019 3.12584 D67 -0.00550 0.00000 0.00000 -0.00012 -0.00012 -0.00562 D68 1.20321 0.00000 0.00000 -0.00107 -0.00107 1.20213 D69 -1.94878 0.00000 0.00000 -0.00087 -0.00087 -1.94965 D70 -3.12504 0.00000 0.00000 -0.00100 -0.00100 -3.12604 D71 0.00616 0.00000 0.00000 -0.00080 -0.00080 0.00536 D72 -0.44307 -0.00001 0.00000 -0.00137 -0.00137 -0.44444 D73 2.68812 -0.00001 0.00000 -0.00117 -0.00117 2.68696 D74 -0.00241 0.00000 0.00000 0.00347 0.00347 0.00106 D75 2.15865 0.00001 0.00000 0.00371 0.00371 2.16236 D76 -2.09364 0.00000 0.00000 0.00374 0.00374 -2.08990 D77 -2.16385 0.00001 0.00000 0.00367 0.00367 -2.16018 D78 -0.00279 0.00001 0.00000 0.00391 0.00391 0.00112 D79 2.02811 0.00000 0.00000 0.00394 0.00394 2.03205 D80 2.08840 0.00001 0.00000 0.00374 0.00374 2.09214 D81 -2.03372 0.00001 0.00000 0.00398 0.00398 -2.02974 D82 -0.00283 0.00001 0.00000 0.00401 0.00401 0.00118 D83 0.00936 0.00000 0.00000 -0.00037 -0.00037 0.00898 D84 -3.12427 0.00000 0.00000 -0.00033 -0.00033 -3.12460 D85 -0.00960 0.00000 0.00000 0.00071 0.00071 -0.00888 D86 3.12377 0.00000 0.00000 0.00087 0.00087 3.12464 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007335 0.001800 NO RMS Displacement 0.001788 0.001200 NO Predicted change in Energy=-2.499165D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915253 -0.685776 1.418463 2 6 0 1.306873 -1.359230 0.263652 3 6 0 1.270436 1.354696 0.216791 4 6 0 0.896623 0.711140 1.394384 5 1 0 0.479068 -1.232885 2.268052 6 1 0 0.445723 1.275313 2.224918 7 6 0 -0.364659 -0.749596 -0.965449 8 1 0 0.012842 -1.402277 -1.756644 9 6 0 -0.384259 0.658594 -0.988908 10 1 0 -0.024928 1.294945 -1.801577 11 1 0 1.099296 2.437737 0.103003 12 1 0 1.164925 -2.449735 0.187129 13 6 0 2.321257 0.757859 -0.655562 14 1 0 2.197982 1.120483 -1.710632 15 1 0 3.316558 1.146046 -0.299429 16 6 0 2.342258 -0.764747 -0.628683 17 1 0 2.230723 -1.167648 -1.670347 18 1 0 3.347290 -1.112494 -0.258370 19 6 0 -1.495204 -1.186345 -0.100035 20 6 0 -1.526731 1.092339 -0.137860 21 8 0 -1.942130 -2.266979 0.249641 22 8 0 -2.003613 2.171138 0.176088 23 8 0 -2.167729 -0.047718 0.386169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393016 0.000000 3 C 2.394514 2.714575 0.000000 4 C 1.397248 2.394429 1.393063 0.000000 5 H 1.100631 2.172290 3.395514 2.171838 0.000000 6 H 2.171796 3.395431 2.172332 1.100631 2.508791 7 C 2.706526 2.162489 2.915351 3.048506 3.376532 8 H 3.377725 2.399576 3.616198 3.895712 4.055149 9 C 3.048196 2.915552 2.162472 2.706196 3.864041 10 H 3.895620 3.617113 2.399030 3.377018 4.817242 11 H 3.394207 3.806028 1.102367 2.165612 4.306459 12 H 2.165657 1.102364 3.806010 3.394198 2.506265 13 C 2.891800 2.521109 1.490450 2.496807 3.988012 14 H 3.833954 3.292544 2.151780 3.391492 4.931829 15 H 3.474621 3.260721 2.120527 2.985671 4.505844 16 C 2.496675 1.490535 2.521045 2.891522 3.475875 17 H 3.391667 2.151872 3.293275 3.834350 4.310863 18 H 2.984738 2.120540 3.259775 3.473184 3.824134 19 C 2.892527 2.830864 3.769089 3.399202 3.083464 20 C 3.398106 3.768384 2.831740 2.892358 3.901066 21 O 3.468572 3.373459 4.841301 4.270614 3.317458 22 O 4.269103 4.840504 3.374556 3.468027 4.703976 23 O 3.313236 3.715903 3.717047 3.314003 3.457114 6 7 8 9 10 6 H 0.000000 7 C 3.864636 0.000000 8 H 4.817645 1.092927 0.000000 9 C 3.376076 1.408521 2.234792 0.000000 10 H 4.053956 2.234877 2.697861 1.092929 0.000000 11 H 2.506174 3.666585 4.402770 2.560968 2.489434 12 H 4.306485 2.560964 2.490525 3.666707 4.403786 13 C 3.475996 3.095576 3.347738 2.727781 2.665782 14 H 4.310793 3.258776 3.337855 2.720697 2.231599 15 H 3.825014 4.193852 4.419498 3.795924 3.666626 16 C 3.987697 2.727827 2.665506 3.096701 3.349863 17 H 4.932278 2.721701 2.231926 3.261541 3.342087 18 H 4.504157 3.796080 3.667062 4.194627 4.421437 19 C 3.902866 1.489235 2.250596 2.329827 3.348695 20 C 3.083306 2.329815 3.348710 1.489181 2.250426 21 O 4.706527 2.503460 2.931690 3.538353 4.535467 22 O 3.316543 3.538356 4.535509 2.503460 2.931564 23 O 3.458546 2.360204 3.343855 2.360186 3.343737 11 12 13 14 15 11 H 0.000000 12 H 4.888637 0.000000 13 C 2.211471 3.512249 0.000000 14 H 2.496306 4.173148 1.122437 0.000000 15 H 2.597435 4.218519 1.126119 1.800933 0.000000 16 C 3.512296 2.211527 1.522987 2.178421 2.169976 17 H 4.174171 2.495974 2.178431 2.288720 2.900282 18 H 4.217607 2.597961 2.169959 2.901062 2.259122 19 C 4.461684 2.958869 4.319017 4.642747 5.350968 20 C 2.960427 4.460597 3.897038 4.043253 4.846281 21 O 5.604117 3.113053 5.305234 5.697201 6.293172 22 O 3.115198 5.602876 4.625311 4.724086 5.438856 23 O 4.114745 4.112893 4.678157 4.982038 5.654425 16 17 18 19 20 16 C 0.000000 17 H 1.122423 0.000000 18 H 1.126121 1.800956 0.000000 19 C 3.896579 4.043360 4.845645 0.000000 20 C 4.319578 4.644838 5.350878 2.279216 0.000000 21 O 4.624299 4.723090 5.437727 1.220568 3.407012 22 O 5.306003 5.699685 6.293104 3.406966 1.220568 23 O 4.678038 4.982959 5.653726 1.408955 1.408977 21 22 23 21 O 0.000000 22 O 4.439153 0.000000 23 O 2.234872 2.234814 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.845978 0.697665 1.436444 2 6 0 -1.303170 1.357124 0.297767 3 6 0 -1.304148 -1.357451 0.296146 4 6 0 -0.846603 -0.699582 1.435659 5 1 0 -0.348701 1.252792 2.246343 6 1 0 -0.349923 -1.255998 2.245041 7 6 0 0.277242 0.704203 -1.025997 8 1 0 -0.142528 1.348752 -1.802424 9 6 0 0.277482 -0.704318 -1.026029 10 1 0 -0.141840 -1.349109 -1.802501 11 1 0 -1.154452 -2.444485 0.190499 12 1 0 -1.152718 2.444151 0.193154 13 6 0 -2.401737 -0.760829 -0.516737 14 1 0 -2.351780 -1.142623 -1.571063 15 1 0 -3.376656 -1.129319 -0.090248 16 6 0 -2.401708 0.762158 -0.515204 17 1 0 -2.352922 1.146096 -1.568791 18 1 0 -3.376116 1.129800 -0.086816 19 6 0 1.466991 1.139716 -0.243280 20 6 0 1.467201 -1.139500 -0.243184 21 8 0 1.949287 2.219776 0.057799 22 8 0 1.949780 -2.219377 0.058098 23 8 0 2.155209 0.000204 0.218266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578034 0.8580232 0.6509036 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6160947265 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000418 0.000026 0.000015 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047512142E-01 A.U. after 12 cycles NFock= 11 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 0.000007690 -0.000000033 0.000013802 2 6 0.000012457 -0.000004899 -0.000022926 3 6 -0.000061102 0.000003785 0.000078274 4 6 0.000015105 0.000020475 -0.000014150 5 1 -0.000005519 0.000004204 0.000000372 6 1 -0.000004059 0.000002216 -0.000003276 7 6 -0.000028091 0.000060586 -0.000005412 8 1 0.000005746 -0.000006844 0.000013138 9 6 0.000019290 -0.000056824 -0.000036552 10 1 0.000002913 -0.000002976 -0.000006550 11 1 0.000004169 0.000001752 -0.000007677 12 1 -0.000002416 0.000000925 -0.000005834 13 6 0.000035531 -0.000030024 -0.000023866 14 1 0.000003480 0.000000469 -0.000000581 15 1 0.000001684 -0.000003054 -0.000000298 16 6 0.000002031 0.000006644 0.000003204 17 1 -0.000000011 0.000001009 -0.000000891 18 1 -0.000000075 -0.000001132 -0.000003471 19 6 0.000014058 -0.000008437 -0.000008218 20 6 -0.000030015 0.000009496 0.000027857 21 8 -0.000008570 0.000002802 0.000003572 22 8 -0.000001009 0.000003292 -0.000002486 23 8 0.000016712 -0.000003432 0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078274 RMS 0.000019766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051805 RMS 0.000007729 Search for a saddle point. Step number 27 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 14 16 17 20 21 22 23 24 25 26 27 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 0 0 0 0 Eigenvalues --- -0.06900 0.00109 0.00436 0.00642 0.00716 Eigenvalues --- 0.01118 0.01255 0.01483 0.01678 0.01995 Eigenvalues --- 0.02127 0.02413 0.02694 0.02845 0.03353 Eigenvalues --- 0.03489 0.03649 0.03761 0.03844 0.03951 Eigenvalues --- 0.04305 0.04406 0.04591 0.04904 0.05458 Eigenvalues --- 0.06074 0.06909 0.07005 0.07890 0.08221 Eigenvalues --- 0.08559 0.10110 0.10236 0.10300 0.10532 Eigenvalues --- 0.12573 0.13229 0.15396 0.16728 0.26596 Eigenvalues --- 0.28693 0.29915 0.31237 0.31760 0.32257 Eigenvalues --- 0.32366 0.32739 0.33268 0.33537 0.34056 Eigenvalues --- 0.36100 0.36456 0.36620 0.39094 0.40808 Eigenvalues --- 0.41983 0.45934 0.50062 0.55743 0.66443 Eigenvalues --- 0.88671 1.13239 1.15619 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D60 1 0.56900 0.55700 -0.17582 0.14911 -0.12464 D65 D34 D6 R1 D33 1 -0.12318 0.11988 -0.11884 -0.11721 0.11634 RFO step: Lambda0=4.939741428D-09 Lambda=-1.25506129D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069203 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63242 0.00002 0.00000 0.00007 0.00007 2.63249 R2 2.64042 0.00000 0.00000 -0.00001 -0.00001 2.64041 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08651 0.00000 0.00000 -0.00004 -0.00004 4.08647 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08316 R6 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81669 R7 2.63251 -0.00003 0.00000 -0.00002 -0.00002 2.63249 R8 4.08648 0.00001 0.00000 -0.00030 -0.00030 4.08618 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08318 R10 2.81654 0.00005 0.00000 0.00023 0.00023 2.81677 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 R13 2.66172 -0.00004 0.00000 -0.00005 -0.00005 2.66167 R14 2.81425 0.00000 0.00000 -0.00003 -0.00003 2.81421 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81414 0.00003 0.00000 0.00016 0.00016 2.81431 R17 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R18 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12804 R19 2.87803 -0.00002 0.00000 -0.00004 -0.00004 2.87799 R20 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R21 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66254 0.00000 0.00000 0.00002 0.00002 2.66256 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66258 -0.00001 0.00000 -0.00006 -0.00006 2.66252 A1 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A2 2.10716 0.00000 0.00000 0.00003 0.00003 2.10718 A3 2.10016 -0.00001 0.00000 -0.00004 -0.00004 2.10012 A4 1.68866 -0.00001 0.00000 -0.00006 -0.00006 1.68860 A5 2.09393 0.00000 0.00000 0.00003 0.00003 2.09396 A6 2.09297 0.00000 0.00000 0.00005 0.00005 2.09302 A7 1.71115 0.00000 0.00000 -0.00018 -0.00018 1.71097 A8 1.65513 0.00001 0.00000 0.00008 0.00008 1.65521 A9 2.02911 0.00000 0.00000 -0.00003 -0.00003 2.02908 A10 1.68834 0.00000 0.00000 0.00044 0.00044 1.68878 A11 2.09378 0.00000 0.00000 0.00004 0.00004 2.09383 A12 2.09320 0.00000 0.00000 -0.00022 -0.00022 2.09298 A13 1.71117 0.00000 0.00000 -0.00002 -0.00002 1.71115 A14 1.65514 -0.00001 0.00000 0.00004 0.00004 1.65518 A15 2.02914 0.00000 0.00000 -0.00001 -0.00001 2.02913 A16 2.06332 0.00000 0.00000 -0.00006 -0.00006 2.06327 A17 2.10009 0.00000 0.00000 0.00005 0.00005 2.10014 A18 2.10716 0.00000 0.00000 0.00000 0.00000 2.10715 A19 1.54691 -0.00001 0.00000 -0.00040 -0.00040 1.54651 A20 1.87766 0.00000 0.00000 -0.00008 -0.00008 1.87758 A21 1.74551 0.00000 0.00000 0.00026 0.00026 1.74577 A22 2.20160 0.00000 0.00000 0.00013 0.00013 2.20173 A23 2.10337 0.00000 0.00000 -0.00004 -0.00004 2.10334 A24 1.86744 0.00001 0.00000 0.00004 0.00004 1.86749 A25 1.87747 0.00000 0.00000 0.00009 0.00009 1.87756 A26 1.54637 0.00001 0.00000 0.00049 0.00049 1.54686 A27 1.74634 -0.00001 0.00000 -0.00069 -0.00069 1.74565 A28 2.20175 -0.00001 0.00000 -0.00009 -0.00009 2.20166 A29 1.86748 0.00000 0.00000 -0.00002 -0.00002 1.86746 A30 2.10318 0.00000 0.00000 0.00013 0.00013 2.10330 A31 1.92129 0.00000 0.00000 0.00002 0.00002 1.92132 A32 1.87549 0.00000 0.00000 -0.00002 -0.00002 1.87547 A33 1.98202 0.00000 0.00000 -0.00005 -0.00005 1.98197 A34 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A35 1.91887 0.00000 0.00000 0.00000 0.00000 1.91887 A36 1.90377 0.00000 0.00000 0.00003 0.00003 1.90381 A37 1.98201 0.00000 0.00000 -0.00001 -0.00001 1.98200 A38 1.92133 0.00000 0.00000 -0.00005 -0.00005 1.92128 A39 1.87541 0.00000 0.00000 0.00005 0.00005 1.87545 A40 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90375 0.00000 0.00000 0.00002 0.00002 1.90377 A42 1.85774 0.00000 0.00000 0.00000 0.00000 1.85773 A43 2.35195 0.00001 0.00000 0.00014 0.00014 2.35209 A44 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A45 2.02845 -0.00001 0.00000 -0.00012 -0.00012 2.02833 A46 2.35205 0.00000 0.00000 -0.00004 -0.00004 2.35201 A47 1.90276 -0.00001 0.00000 -0.00005 -0.00005 1.90271 A48 2.02834 0.00001 0.00000 0.00009 0.00009 2.02843 A49 1.88430 0.00000 0.00000 0.00005 0.00005 1.88435 D1 -1.14989 0.00000 0.00000 0.00001 0.00001 -1.14987 D2 -2.95369 0.00001 0.00000 0.00025 0.00025 -2.95344 D3 0.58768 0.00001 0.00000 0.00009 0.00009 0.58776 D4 1.82232 -0.00001 0.00000 -0.00013 -0.00013 1.82219 D5 0.01852 0.00000 0.00000 0.00011 0.00011 0.01862 D6 -2.72330 0.00000 0.00000 -0.00006 -0.00006 -2.72336 D7 0.00021 0.00000 0.00000 -0.00008 -0.00008 0.00013 D8 2.97306 0.00000 0.00000 -0.00016 -0.00016 2.97290 D9 -2.97271 0.00000 0.00000 0.00006 0.00006 -2.97265 D10 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00013 D11 -3.05151 0.00000 0.00000 0.00095 0.00095 -3.05056 D12 1.00317 0.00000 0.00000 0.00098 0.00098 1.00415 D13 -0.94374 0.00000 0.00000 0.00085 0.00085 -0.94289 D14 -0.92822 0.00000 0.00000 0.00093 0.00093 -0.92729 D15 3.12646 0.00000 0.00000 0.00096 0.00096 3.12742 D16 1.17955 0.00000 0.00000 0.00083 0.00083 1.18038 D17 1.12098 0.00000 0.00000 0.00089 0.00089 1.12187 D18 -1.10752 0.00000 0.00000 0.00092 0.00092 -1.10660 D19 -3.05443 -0.00001 0.00000 0.00079 0.00079 -3.05364 D20 -0.56281 0.00000 0.00000 0.00055 0.00055 -0.56225 D21 -2.72279 0.00000 0.00000 0.00060 0.00060 -2.72219 D22 1.54418 0.00000 0.00000 0.00061 0.00061 1.54479 D23 1.19385 0.00000 0.00000 0.00055 0.00055 1.19439 D24 -0.96613 0.00000 0.00000 0.00059 0.00059 -0.96554 D25 -2.98235 0.00000 0.00000 0.00060 0.00060 -2.98175 D26 2.96422 0.00000 0.00000 0.00038 0.00038 2.96460 D27 0.80424 0.00000 0.00000 0.00043 0.00043 0.80467 D28 -1.21198 0.00000 0.00000 0.00043 0.00043 -1.21155 D29 1.14998 0.00000 0.00000 -0.00022 -0.00022 1.14976 D30 -1.82217 0.00000 0.00000 -0.00014 -0.00014 -1.82231 D31 2.95358 0.00000 0.00000 0.00005 0.00005 2.95362 D32 -0.01856 0.00000 0.00000 0.00012 0.00012 -0.01844 D33 -0.58747 0.00000 0.00000 -0.00048 -0.00048 -0.58794 D34 2.72357 0.00000 0.00000 -0.00040 -0.00040 2.72317 D35 -1.00492 0.00000 0.00000 0.00108 0.00108 -1.00383 D36 3.04985 0.00000 0.00000 0.00098 0.00098 3.05082 D37 0.94232 0.00000 0.00000 0.00081 0.00081 0.94313 D38 -3.12799 0.00000 0.00000 0.00094 0.00094 -3.12705 D39 0.92678 0.00000 0.00000 0.00083 0.00083 0.92761 D40 -1.18075 0.00000 0.00000 0.00066 0.00066 -1.18009 D41 1.10596 0.00000 0.00000 0.00094 0.00094 1.10690 D42 -1.12246 0.00000 0.00000 0.00083 0.00083 -1.12163 D43 3.05320 0.00000 0.00000 0.00066 0.00066 3.05386 D44 2.72113 0.00000 0.00000 0.00107 0.00107 2.72220 D45 -1.54587 0.00000 0.00000 0.00109 0.00109 -1.54477 D46 0.56121 0.00001 0.00000 0.00109 0.00109 0.56230 D47 0.96479 0.00000 0.00000 0.00058 0.00058 0.96536 D48 2.98097 0.00000 0.00000 0.00060 0.00060 2.98157 D49 -1.19514 0.00001 0.00000 0.00060 0.00060 -1.19454 D50 -0.80562 0.00000 0.00000 0.00058 0.00058 -0.80504 D51 1.21056 0.00000 0.00000 0.00060 0.00060 1.21117 D52 -2.96554 0.00001 0.00000 0.00060 0.00060 -2.96494 D53 0.00103 -0.00001 0.00000 -0.00120 -0.00120 -0.00017 D54 1.77280 0.00000 0.00000 -0.00052 -0.00052 1.77228 D55 -1.86229 0.00000 0.00000 -0.00045 -0.00045 -1.86274 D56 -1.77154 -0.00001 0.00000 -0.00066 -0.00066 -1.77220 D57 0.00023 0.00000 0.00000 0.00002 0.00002 0.00025 D58 2.64833 0.00001 0.00000 0.00009 0.00009 2.64842 D59 1.86347 -0.00001 0.00000 -0.00092 -0.00092 1.86255 D60 -2.64794 0.00000 0.00000 -0.00024 -0.00024 -2.64818 D61 0.00016 0.00000 0.00000 -0.00017 -0.00017 -0.00001 D62 -1.20247 0.00000 0.00000 -0.00007 -0.00007 -1.20253 D63 1.94925 0.00000 0.00000 0.00001 0.00001 1.94926 D64 0.44429 -0.00001 0.00000 -0.00039 -0.00039 0.44389 D65 -2.68718 -0.00001 0.00000 -0.00032 -0.00032 -2.68750 D66 3.12584 0.00000 0.00000 -0.00010 -0.00010 3.12575 D67 -0.00562 0.00000 0.00000 -0.00002 -0.00002 -0.00565 D68 1.20213 0.00000 0.00000 0.00047 0.00047 1.20261 D69 -1.94965 0.00000 0.00000 0.00050 0.00050 -1.94916 D70 -3.12604 0.00000 0.00000 0.00029 0.00029 -3.12575 D71 0.00536 0.00000 0.00000 0.00031 0.00031 0.00567 D72 -0.44444 0.00000 0.00000 0.00028 0.00028 -0.44416 D73 2.68696 0.00000 0.00000 0.00031 0.00031 2.68726 D74 0.00106 0.00000 0.00000 -0.00106 -0.00106 0.00000 D75 2.16236 0.00000 0.00000 -0.00113 -0.00113 2.16123 D76 -2.08990 0.00000 0.00000 -0.00112 -0.00112 -2.09102 D77 -2.16018 0.00000 0.00000 -0.00105 -0.00105 -2.16123 D78 0.00112 0.00000 0.00000 -0.00112 -0.00112 0.00000 D79 2.03205 0.00000 0.00000 -0.00112 -0.00112 2.03093 D80 2.09214 0.00000 0.00000 -0.00109 -0.00109 2.09105 D81 -2.02974 0.00000 0.00000 -0.00117 -0.00117 -2.03091 D82 0.00118 0.00000 0.00000 -0.00116 -0.00116 0.00002 D83 0.00898 0.00000 0.00000 0.00022 0.00022 0.00920 D84 -3.12460 0.00000 0.00000 0.00027 0.00027 -3.12432 D85 -0.00888 0.00000 0.00000 -0.00032 -0.00032 -0.00921 D86 3.12464 0.00000 0.00000 -0.00030 -0.00030 3.12434 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002585 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-6.028099D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915504 -0.686141 1.418384 2 6 0 1.307149 -1.359298 0.263363 3 6 0 1.269832 1.354557 0.216949 4 6 0 0.896374 0.710768 1.394514 5 1 0 0.479549 -1.233491 2.267935 6 1 0 0.445314 1.274701 2.225123 7 6 0 -0.364855 -0.749991 -0.965216 8 1 0 0.012446 -1.403298 -1.755983 9 6 0 -0.384054 0.658164 -0.989404 10 1 0 -0.024508 1.293913 -1.802451 11 1 0 1.098371 2.437559 0.103256 12 1 0 1.165370 -2.449804 0.186574 13 6 0 2.321304 0.758170 -0.655133 14 1 0 2.198731 1.121373 -1.710077 15 1 0 3.316358 1.146151 -0.298106 16 6 0 2.342217 -0.764427 -0.629072 17 1 0 2.230160 -1.166770 -1.670903 18 1 0 3.347389 -1.112458 -0.259419 19 6 0 -1.495294 -1.186018 -0.099333 20 6 0 -1.526422 1.092672 -0.138453 21 8 0 -1.942586 -2.266286 0.251009 22 8 0 -2.003112 2.171768 0.174759 23 8 0 -2.167383 -0.046953 0.386476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.394461 2.714508 0.000000 4 C 1.397245 2.394454 1.393052 0.000000 5 H 1.100630 2.172339 3.395450 2.171809 0.000000 6 H 2.171822 3.395469 2.172319 1.100631 2.508791 7 C 2.706464 2.162466 2.915277 3.048416 3.376398 8 H 3.377342 2.399156 3.616524 3.895669 4.054496 9 C 3.048516 2.915432 2.162311 2.706534 3.864509 10 H 3.895897 3.616687 2.399369 3.377671 4.817664 11 H 3.394187 3.805961 1.102370 2.165630 4.306435 12 H 2.165709 1.102362 3.805916 3.394215 2.506359 13 C 2.891675 2.521075 1.490569 2.496743 3.987870 14 H 3.834194 3.292888 2.151896 3.391638 4.932094 15 H 3.473864 3.260283 2.120609 2.985103 4.504969 16 C 2.496741 1.490530 2.521082 2.891637 3.475946 17 H 3.391610 2.151837 3.292917 3.834177 4.310862 18 H 2.985101 2.120568 3.260265 3.473776 3.824483 19 C 2.892281 2.831124 3.768352 3.398449 3.083216 20 C 3.398665 3.768651 2.830889 2.892366 3.902007 21 O 3.468184 3.373952 4.840588 4.269678 3.316835 22 O 4.269962 4.840879 3.373690 3.468335 4.705400 23 O 3.313245 3.716151 3.715834 3.313139 3.457458 6 7 8 9 10 6 H 0.000000 7 C 3.864455 0.000000 8 H 4.817495 1.092923 0.000000 9 C 3.376559 1.408493 2.234834 0.000000 10 H 4.054929 2.234802 2.697865 1.092930 0.000000 11 H 2.506201 3.666488 4.403202 2.560808 2.490080 12 H 4.306519 2.560777 2.489566 3.666484 4.403118 13 C 3.475920 3.096151 3.348827 2.727765 2.665744 14 H 4.310891 3.260183 3.340047 2.721159 2.231836 15 H 3.824409 4.194249 4.420513 3.795929 3.666916 16 C 3.987821 2.727901 2.665693 3.096153 3.348876 17 H 4.932086 2.721360 2.231914 3.260206 3.340029 18 H 4.504832 3.796089 3.666897 4.194240 4.420549 19 C 3.901819 1.489217 2.250552 2.329826 3.348714 20 C 3.083402 2.329846 3.348789 1.489268 2.250585 21 O 4.705080 2.503515 2.931709 3.538369 4.535498 22 O 3.317154 3.538376 4.535564 2.503522 2.931700 23 O 3.457395 2.360178 3.343869 2.360190 3.343836 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211575 3.512229 0.000000 14 H 2.496259 4.173539 1.122429 0.000000 15 H 2.597747 4.218123 1.126113 1.800935 0.000000 16 C 3.512289 2.211502 1.522965 2.178395 2.169977 17 H 4.173700 2.496031 2.178415 2.288695 2.900691 18 H 4.218084 2.597808 2.169952 2.900660 2.259154 19 C 4.460768 2.959398 4.319167 4.643745 5.350750 20 C 2.959169 4.461001 3.896646 4.043215 4.845706 21 O 5.603160 3.114036 5.305581 5.698473 6.293071 22 O 3.113673 5.603424 4.624669 4.723497 5.438038 23 O 4.113170 4.113502 4.677765 4.982316 5.653633 16 17 18 19 20 16 C 0.000000 17 H 1.122430 0.000000 18 H 1.126117 1.800955 0.000000 19 C 3.896775 4.043416 4.845887 0.000000 20 C 4.319247 4.643855 5.350819 2.279238 0.000000 21 O 4.624896 4.723821 5.438353 1.220569 3.406974 22 O 5.305590 5.698500 6.293053 3.407013 1.220567 23 O 4.677885 4.982488 5.653777 1.408965 1.408945 21 22 23 21 O 0.000000 22 O 4.439122 0.000000 23 O 2.234799 2.234845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846264 0.698790 1.436015 2 6 0 -1.303659 1.357257 0.296800 3 6 0 -1.303263 -1.357251 0.297029 4 6 0 -0.846137 -0.698454 1.436158 5 1 0 -0.349279 1.254682 2.245567 6 1 0 -0.349160 -1.254109 2.245879 7 6 0 0.277319 0.704223 -1.026196 8 1 0 -0.142360 1.348913 -1.802549 9 6 0 0.277354 -0.704270 -1.026170 10 1 0 -0.142122 -1.348952 -1.802650 11 1 0 -1.153058 -2.444281 0.192033 12 1 0 -1.153585 2.444252 0.191340 13 6 0 -2.401626 -0.761694 -0.515810 14 1 0 -2.352347 -1.144614 -1.569751 15 1 0 -3.376156 -1.129903 -0.088209 16 6 0 -2.401824 0.761271 -0.515919 17 1 0 -2.352644 1.144081 -1.569905 18 1 0 -3.376456 1.129250 -0.088342 19 6 0 1.466942 1.139650 -0.243274 20 6 0 1.467060 -1.139588 -0.243216 21 8 0 1.949467 2.219595 0.057851 22 8 0 1.949595 -2.219527 0.057911 23 8 0 2.154907 0.000066 0.218500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577900 0.8580747 0.6509455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6202604310 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000175 -0.000011 -0.000033 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) = -0.515047919502E-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 0.000002905 0.000003040 -0.000004429 2 6 -0.000009723 0.000005570 0.000002834 3 6 0.000026673 0.000000113 -0.000014833 4 6 -0.000004095 -0.000011222 0.000004781 5 1 -0.000000220 -0.000001449 -0.000000503 6 1 -0.000004234 -0.000001810 -0.000000712 7 6 0.000008738 0.000005177 0.000005794 8 1 -0.000007040 -0.000000652 -0.000007578 9 6 -0.000015276 -0.000001175 0.000019357 10 1 0.000001176 0.000003319 0.000004744 11 1 0.000002280 -0.000003696 -0.000010908 12 1 0.000004507 -0.000001935 0.000005638 13 6 -0.000022539 0.000011158 0.000008901 14 1 -0.000000654 0.000002728 0.000001514 15 1 -0.000000382 -0.000001580 0.000001549 16 6 -0.000001198 -0.000000012 0.000002376 17 1 0.000002301 0.000000532 -0.000000634 18 1 0.000000365 -0.000001029 -0.000001458 19 6 -0.000006805 -0.000000611 0.000001049 20 6 0.000020648 -0.000004905 -0.000020699 21 8 0.000006477 -0.000003528 -0.000002982 22 8 0.000000650 -0.000002433 0.000000946 23 8 -0.000004554 0.000004399 0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026673 RMS 0.000007785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026995 RMS 0.000003805 Search for a saddle point. Step number 28 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 14 16 17 20 21 22 23 24 25 26 27 28 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 0 0 0 0 0 Eigenvalues --- -0.06979 0.00083 0.00375 0.00685 0.00898 Eigenvalues --- 0.01117 0.01247 0.01486 0.01680 0.01969 Eigenvalues --- 0.02133 0.02416 0.02687 0.02890 0.03343 Eigenvalues --- 0.03476 0.03645 0.03765 0.03862 0.03945 Eigenvalues --- 0.04305 0.04430 0.04580 0.04906 0.05471 Eigenvalues --- 0.06045 0.06904 0.07016 0.07881 0.08221 Eigenvalues --- 0.08567 0.10113 0.10240 0.10306 0.10550 Eigenvalues --- 0.12588 0.13229 0.15403 0.16713 0.26625 Eigenvalues --- 0.28662 0.29929 0.31265 0.31754 0.32257 Eigenvalues --- 0.32366 0.32739 0.33263 0.33549 0.34072 Eigenvalues --- 0.36105 0.36460 0.36622 0.39097 0.40819 Eigenvalues --- 0.42017 0.45979 0.50079 0.55732 0.66434 Eigenvalues --- 0.88609 1.13239 1.15618 Eigenvectors required to have negative eigenvalues: R8 R4 R7 D58 D65 1 0.57007 0.55716 -0.17714 0.14891 -0.12336 D60 D34 D6 R1 R2 1 -0.12332 0.12053 -0.11893 -0.11712 0.11670 RFO step: Lambda0=1.716476614D-10 Lambda=-2.90980099D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018815 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 -0.00001 -0.00001 2.63248 R2 2.64041 -0.00001 0.00000 0.00000 0.00000 2.64041 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 4.08647 0.00000 0.00000 -0.00019 -0.00019 4.08627 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R8 4.08618 -0.00001 0.00000 0.00022 0.00022 4.08639 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08316 R10 2.81677 -0.00003 0.00000 -0.00014 -0.00014 2.81663 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06532 0.00000 0.00000 0.00003 0.00003 2.06535 R13 2.66167 -0.00001 0.00000 0.00001 0.00001 2.66168 R14 2.81421 0.00000 0.00000 0.00004 0.00004 2.81425 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81431 -0.00002 0.00000 -0.00014 -0.00014 2.81417 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12804 0.00000 0.00000 0.00001 0.00001 2.12806 R19 2.87799 0.00000 0.00000 0.00001 0.00001 2.87799 R20 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66252 0.00000 0.00000 0.00006 0.00006 2.66258 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06327 A2 2.10718 0.00000 0.00000 -0.00004 -0.00004 2.10714 A3 2.10012 0.00000 0.00000 0.00002 0.00002 2.10014 A4 1.68860 0.00000 0.00000 -0.00003 -0.00003 1.68856 A5 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A6 2.09302 0.00000 0.00000 0.00002 0.00002 2.09304 A7 1.71097 0.00000 0.00000 0.00016 0.00016 1.71113 A8 1.65521 0.00000 0.00000 0.00004 0.00004 1.65524 A9 2.02908 0.00000 0.00000 -0.00004 -0.00004 2.02905 A10 1.68878 -0.00001 0.00000 -0.00018 -0.00018 1.68860 A11 2.09383 0.00000 0.00000 0.00016 0.00016 2.09398 A12 2.09298 0.00000 0.00000 0.00005 0.00005 2.09303 A13 1.71115 0.00000 0.00000 -0.00015 -0.00015 1.71100 A14 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A15 2.02913 0.00000 0.00000 -0.00009 -0.00009 2.02904 A16 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06325 A17 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A18 2.10715 0.00000 0.00000 0.00003 0.00003 2.10718 A19 1.54651 0.00001 0.00000 0.00020 0.00020 1.54671 A20 1.87758 0.00000 0.00000 -0.00005 -0.00005 1.87753 A21 1.74577 0.00000 0.00000 0.00008 0.00008 1.74585 A22 2.20173 0.00000 0.00000 0.00000 0.00000 2.20173 A23 2.10334 0.00000 0.00000 -0.00009 -0.00009 2.10324 A24 1.86749 0.00000 0.00000 -0.00003 -0.00003 1.86746 A25 1.87756 0.00000 0.00000 0.00004 0.00004 1.87761 A26 1.54686 0.00000 0.00000 -0.00016 -0.00016 1.54670 A27 1.74565 0.00000 0.00000 -0.00004 -0.00004 1.74561 A28 2.20166 0.00000 0.00000 0.00005 0.00005 2.20171 A29 1.86746 0.00000 0.00000 0.00004 0.00004 1.86750 A30 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A31 1.92132 0.00000 0.00000 0.00000 0.00000 1.92131 A32 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A33 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91887 0.00000 0.00000 0.00005 0.00005 1.91893 A36 1.90381 0.00000 0.00000 -0.00007 -0.00007 1.90374 A37 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A38 1.92128 0.00000 0.00000 0.00003 0.00003 1.92131 A39 1.87545 0.00000 0.00000 0.00000 0.00000 1.87546 A40 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90377 0.00000 0.00000 0.00000 0.00000 1.90376 A42 1.85773 0.00000 0.00000 -0.00004 -0.00004 1.85769 A43 2.35209 -0.00001 0.00000 -0.00010 -0.00010 2.35199 A44 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A45 2.02833 0.00001 0.00000 0.00009 0.00009 2.02842 A46 2.35201 0.00000 0.00000 0.00004 0.00004 2.35205 A47 1.90271 0.00001 0.00000 0.00002 0.00002 1.90273 A48 2.02843 0.00000 0.00000 -0.00006 -0.00006 2.02837 A49 1.88435 -0.00001 0.00000 -0.00003 -0.00003 1.88432 D1 -1.14987 0.00000 0.00000 -0.00002 -0.00002 -1.14989 D2 -2.95344 0.00000 0.00000 -0.00017 -0.00017 -2.95361 D3 0.58776 0.00000 0.00000 0.00001 0.00001 0.58777 D4 1.82219 0.00000 0.00000 -0.00008 -0.00008 1.82211 D5 0.01862 0.00000 0.00000 -0.00023 -0.00023 0.01839 D6 -2.72336 0.00000 0.00000 -0.00005 -0.00005 -2.72341 D7 0.00013 0.00000 0.00000 -0.00024 -0.00024 -0.00012 D8 2.97290 0.00000 0.00000 -0.00030 -0.00030 2.97261 D9 -2.97265 0.00000 0.00000 -0.00018 -0.00018 -2.97282 D10 0.00013 0.00000 0.00000 -0.00023 -0.00023 -0.00010 D11 -3.05056 0.00000 0.00000 0.00023 0.00023 -3.05033 D12 1.00415 0.00000 0.00000 0.00016 0.00016 1.00431 D13 -0.94289 0.00000 0.00000 0.00018 0.00018 -0.94271 D14 -0.92729 0.00000 0.00000 0.00021 0.00021 -0.92708 D15 3.12742 0.00000 0.00000 0.00014 0.00014 3.12757 D16 1.18038 0.00000 0.00000 0.00016 0.00016 1.18054 D17 1.12187 0.00000 0.00000 0.00021 0.00021 1.12208 D18 -1.10660 0.00000 0.00000 0.00014 0.00014 -1.10646 D19 -3.05364 0.00000 0.00000 0.00016 0.00016 -3.05349 D20 -0.56225 0.00000 0.00000 0.00025 0.00025 -0.56201 D21 -2.72219 0.00000 0.00000 0.00022 0.00022 -2.72197 D22 1.54479 0.00000 0.00000 0.00024 0.00024 1.54503 D23 1.19439 0.00000 0.00000 0.00023 0.00023 1.19463 D24 -0.96554 0.00000 0.00000 0.00021 0.00021 -0.96533 D25 -2.98175 0.00000 0.00000 0.00023 0.00023 -2.98152 D26 2.96460 0.00000 0.00000 0.00042 0.00042 2.96502 D27 0.80467 0.00000 0.00000 0.00039 0.00039 0.80506 D28 -1.21155 0.00000 0.00000 0.00042 0.00042 -1.21113 D29 1.14976 0.00000 0.00000 0.00012 0.00012 1.14988 D30 -1.82231 0.00000 0.00000 0.00018 0.00018 -1.82213 D31 2.95362 0.00000 0.00000 -0.00012 -0.00012 2.95350 D32 -0.01844 0.00000 0.00000 -0.00006 -0.00006 -0.01851 D33 -0.58794 0.00000 0.00000 0.00019 0.00019 -0.58775 D34 2.72317 0.00000 0.00000 0.00025 0.00025 2.72342 D35 -1.00383 0.00000 0.00000 0.00007 0.00007 -1.00376 D36 3.05082 0.00000 0.00000 0.00007 0.00007 3.05089 D37 0.94313 0.00000 0.00000 0.00011 0.00011 0.94323 D38 -3.12705 0.00000 0.00000 -0.00002 -0.00002 -3.12707 D39 0.92761 0.00000 0.00000 -0.00002 -0.00002 0.92759 D40 -1.18009 0.00000 0.00000 0.00002 0.00002 -1.18007 D41 1.10690 0.00000 0.00000 0.00010 0.00010 1.10700 D42 -1.12163 0.00000 0.00000 0.00010 0.00010 -1.12153 D43 3.05386 0.00000 0.00000 0.00013 0.00013 3.05399 D44 2.72220 0.00000 0.00000 0.00016 0.00016 2.72236 D45 -1.54477 0.00000 0.00000 0.00016 0.00016 -1.54462 D46 0.56230 0.00000 0.00000 0.00008 0.00008 0.56238 D47 0.96536 0.00000 0.00000 0.00034 0.00034 0.96571 D48 2.98157 0.00000 0.00000 0.00034 0.00034 2.98191 D49 -1.19454 0.00000 0.00000 0.00026 0.00026 -1.19427 D50 -0.80504 0.00000 0.00000 0.00052 0.00052 -0.80453 D51 1.21117 0.00000 0.00000 0.00051 0.00051 1.21168 D52 -2.96494 0.00000 0.00000 0.00044 0.00044 -2.96451 D53 -0.00017 0.00000 0.00000 -0.00015 -0.00015 -0.00032 D54 1.77228 0.00000 0.00000 -0.00030 -0.00030 1.77198 D55 -1.86274 0.00000 0.00000 -0.00014 -0.00014 -1.86287 D56 -1.77220 0.00000 0.00000 -0.00038 -0.00038 -1.77258 D57 0.00025 0.00000 0.00000 -0.00053 -0.00053 -0.00028 D58 2.64842 0.00000 0.00000 -0.00037 -0.00037 2.64805 D59 1.86255 0.00000 0.00000 -0.00009 -0.00009 1.86246 D60 -2.64818 0.00000 0.00000 -0.00025 -0.00025 -2.64843 D61 -0.00001 0.00000 0.00000 -0.00008 -0.00008 -0.00009 D62 -1.20253 0.00000 0.00000 0.00009 0.00009 -1.20244 D63 1.94926 0.00000 0.00000 0.00003 0.00003 1.94929 D64 0.44389 0.00000 0.00000 0.00036 0.00036 0.44425 D65 -2.68750 0.00000 0.00000 0.00030 0.00030 -2.68720 D66 3.12575 0.00000 0.00000 0.00012 0.00012 3.12587 D67 -0.00565 0.00000 0.00000 0.00006 0.00006 -0.00558 D68 1.20261 0.00000 0.00000 0.00000 0.00000 1.20260 D69 -1.94916 0.00000 0.00000 0.00003 0.00003 -1.94913 D70 -3.12575 0.00000 0.00000 0.00004 0.00004 -3.12571 D71 0.00567 0.00000 0.00000 0.00007 0.00007 0.00574 D72 -0.44416 0.00000 0.00000 0.00021 0.00021 -0.44394 D73 2.68726 0.00000 0.00000 0.00024 0.00024 2.68751 D74 0.00000 0.00000 0.00000 -0.00026 -0.00026 -0.00026 D75 2.16123 0.00000 0.00000 -0.00022 -0.00022 2.16101 D76 -2.09102 0.00000 0.00000 -0.00027 -0.00027 -2.09129 D77 -2.16123 0.00000 0.00000 -0.00031 -0.00031 -2.16154 D78 0.00000 0.00000 0.00000 -0.00027 -0.00027 -0.00027 D79 2.03093 0.00000 0.00000 -0.00031 -0.00031 2.03062 D80 2.09105 0.00000 0.00000 -0.00030 -0.00030 2.09074 D81 -2.03091 0.00000 0.00000 -0.00026 -0.00026 -2.03117 D82 0.00002 0.00000 0.00000 -0.00031 -0.00031 -0.00028 D83 0.00920 0.00000 0.00000 -0.00002 -0.00002 0.00918 D84 -3.12432 0.00000 0.00000 -0.00006 -0.00006 -3.12439 D85 -0.00921 0.00000 0.00000 -0.00003 -0.00003 -0.00924 D86 3.12434 0.00000 0.00000 -0.00001 -0.00001 3.12433 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000748 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-1.446361D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1623 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4906 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4893 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4089 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7328 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3281 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7495 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9752 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9212 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0314 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8364 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2579 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.76 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9674 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9187 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0418 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8349 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2607 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3292 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.731 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6085 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5773 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0254 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1498 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5122 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9991 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5763 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6286 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0184 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1459 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9977 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5105 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0833 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4563 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5585 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4388 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9434 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5603 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0814 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4556 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9449 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0779 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4402 -DE/DX = 0.0 ! ! A43 A(7,19,21) 134.7649 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0179 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2149 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.7605 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.017 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2203 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9655 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8828 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2197 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6764 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4038 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0669 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.037 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3201 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7844 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5337 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0237 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.13 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.188 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6306 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2784 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4035 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9609 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2148 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9697 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5097 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4337 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3213 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8418 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8589 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.104 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4166 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8765 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4105 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2302 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0568 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6868 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0262 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5155 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7993 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0371 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1667 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1481 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.614 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4207 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2645 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9733 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9706 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.509 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2175 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3112 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8315 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.442 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1255 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3948 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8787 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0097 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5442 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.727 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5395 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0144 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7432 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7165 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7297 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0008 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -68.9001 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6842 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 25.4333 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9824 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.0922 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3235 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) 68.9042 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6785 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -179.0924 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3249 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) -25.4484 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9689 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8293 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8067 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8293 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.364 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8081 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3627 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0013 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.527 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.0106 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5275 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.0113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915504 -0.686141 1.418384 2 6 0 1.307149 -1.359298 0.263363 3 6 0 1.269832 1.354557 0.216949 4 6 0 0.896374 0.710768 1.394514 5 1 0 0.479549 -1.233491 2.267935 6 1 0 0.445314 1.274701 2.225123 7 6 0 -0.364855 -0.749991 -0.965216 8 1 0 0.012446 -1.403298 -1.755983 9 6 0 -0.384054 0.658164 -0.989404 10 1 0 -0.024508 1.293913 -1.802451 11 1 0 1.098371 2.437559 0.103256 12 1 0 1.165370 -2.449804 0.186574 13 6 0 2.321304 0.758170 -0.655133 14 1 0 2.198731 1.121373 -1.710077 15 1 0 3.316358 1.146151 -0.298106 16 6 0 2.342217 -0.764427 -0.629072 17 1 0 2.230160 -1.166770 -1.670903 18 1 0 3.347389 -1.112458 -0.259419 19 6 0 -1.495294 -1.186018 -0.099333 20 6 0 -1.526422 1.092672 -0.138453 21 8 0 -1.942586 -2.266286 0.251009 22 8 0 -2.003112 2.171768 0.174759 23 8 0 -2.167383 -0.046953 0.386476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.394461 2.714508 0.000000 4 C 1.397245 2.394454 1.393052 0.000000 5 H 1.100630 2.172339 3.395450 2.171809 0.000000 6 H 2.171822 3.395469 2.172319 1.100631 2.508791 7 C 2.706464 2.162466 2.915277 3.048416 3.376398 8 H 3.377342 2.399156 3.616524 3.895669 4.054496 9 C 3.048516 2.915432 2.162311 2.706534 3.864509 10 H 3.895897 3.616687 2.399369 3.377671 4.817664 11 H 3.394187 3.805961 1.102370 2.165630 4.306435 12 H 2.165709 1.102362 3.805916 3.394215 2.506359 13 C 2.891675 2.521075 1.490569 2.496743 3.987870 14 H 3.834194 3.292888 2.151896 3.391638 4.932094 15 H 3.473864 3.260283 2.120609 2.985103 4.504969 16 C 2.496741 1.490530 2.521082 2.891637 3.475946 17 H 3.391610 2.151837 3.292917 3.834177 4.310862 18 H 2.985101 2.120568 3.260265 3.473776 3.824483 19 C 2.892281 2.831124 3.768352 3.398449 3.083216 20 C 3.398665 3.768651 2.830889 2.892366 3.902007 21 O 3.468184 3.373952 4.840588 4.269678 3.316835 22 O 4.269962 4.840879 3.373690 3.468335 4.705400 23 O 3.313245 3.716151 3.715834 3.313139 3.457458 6 7 8 9 10 6 H 0.000000 7 C 3.864455 0.000000 8 H 4.817495 1.092923 0.000000 9 C 3.376559 1.408493 2.234834 0.000000 10 H 4.054929 2.234802 2.697865 1.092930 0.000000 11 H 2.506201 3.666488 4.403202 2.560808 2.490080 12 H 4.306519 2.560777 2.489566 3.666484 4.403118 13 C 3.475920 3.096151 3.348827 2.727765 2.665744 14 H 4.310891 3.260183 3.340047 2.721159 2.231836 15 H 3.824409 4.194249 4.420513 3.795929 3.666916 16 C 3.987821 2.727901 2.665693 3.096153 3.348876 17 H 4.932086 2.721360 2.231914 3.260206 3.340029 18 H 4.504832 3.796089 3.666897 4.194240 4.420549 19 C 3.901819 1.489217 2.250552 2.329826 3.348714 20 C 3.083402 2.329846 3.348789 1.489268 2.250585 21 O 4.705080 2.503515 2.931709 3.538369 4.535498 22 O 3.317154 3.538376 4.535564 2.503522 2.931700 23 O 3.457395 2.360178 3.343869 2.360190 3.343836 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211575 3.512229 0.000000 14 H 2.496259 4.173539 1.122429 0.000000 15 H 2.597747 4.218123 1.126113 1.800935 0.000000 16 C 3.512289 2.211502 1.522965 2.178395 2.169977 17 H 4.173700 2.496031 2.178415 2.288695 2.900691 18 H 4.218084 2.597808 2.169952 2.900660 2.259154 19 C 4.460768 2.959398 4.319167 4.643745 5.350750 20 C 2.959169 4.461001 3.896646 4.043215 4.845706 21 O 5.603160 3.114036 5.305581 5.698473 6.293071 22 O 3.113673 5.603424 4.624669 4.723497 5.438038 23 O 4.113170 4.113502 4.677765 4.982316 5.653633 16 17 18 19 20 16 C 0.000000 17 H 1.122430 0.000000 18 H 1.126117 1.800955 0.000000 19 C 3.896775 4.043416 4.845887 0.000000 20 C 4.319247 4.643855 5.350819 2.279238 0.000000 21 O 4.624896 4.723821 5.438353 1.220569 3.406974 22 O 5.305590 5.698500 6.293053 3.407013 1.220567 23 O 4.677885 4.982488 5.653777 1.408965 1.408945 21 22 23 21 O 0.000000 22 O 4.439122 0.000000 23 O 2.234799 2.234845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846264 0.698790 1.436015 2 6 0 -1.303659 1.357257 0.296800 3 6 0 -1.303263 -1.357251 0.297029 4 6 0 -0.846137 -0.698454 1.436158 5 1 0 -0.349279 1.254682 2.245567 6 1 0 -0.349160 -1.254109 2.245879 7 6 0 0.277319 0.704223 -1.026196 8 1 0 -0.142360 1.348913 -1.802549 9 6 0 0.277354 -0.704270 -1.026170 10 1 0 -0.142122 -1.348952 -1.802650 11 1 0 -1.153058 -2.444281 0.192033 12 1 0 -1.153585 2.444252 0.191340 13 6 0 -2.401626 -0.761694 -0.515810 14 1 0 -2.352347 -1.144614 -1.569751 15 1 0 -3.376156 -1.129903 -0.088209 16 6 0 -2.401824 0.761271 -0.515919 17 1 0 -2.352644 1.144081 -1.569905 18 1 0 -3.376456 1.129250 -0.088342 19 6 0 1.466942 1.139650 -0.243274 20 6 0 1.467060 -1.139588 -0.243216 21 8 0 1.949467 2.219595 0.057851 22 8 0 1.949595 -2.219527 0.057911 23 8 0 2.154907 0.000066 0.218500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577900 0.8580747 0.6509455 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083409 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206840 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900625 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140044 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900617 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678876 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265262 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken charges: 1 1 C -0.150357 2 C -0.083409 3 C -0.083459 4 C -0.150347 5 H 0.152715 6 H 0.152711 7 C -0.206935 8 H 0.173271 9 C -0.206840 10 H 0.173266 11 H 0.138724 12 H 0.138724 13 C -0.140025 14 H 0.090098 15 H 0.099375 16 C -0.140044 17 H 0.090103 18 H 0.099383 19 C 0.321124 20 C 0.321112 21 O -0.265262 22 O -0.265264 23 O -0.258665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002359 2 C 0.055315 3 C 0.055265 4 C 0.002364 7 C -0.033664 9 C -0.033573 13 C 0.049449 16 C 0.049442 19 C 0.321124 20 C 0.321112 21 O -0.265262 22 O -0.265264 23 O -0.258665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686202604310D+02 E-N=-8.394440266137D+02 KE=-4.711700578703D+01 1|1| IMPERIAL COLLEGE-CHWS-123|FTS|RAM1|ZDO|C10H10O3|JD1711|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,0.9155042088,-0.6861413008,1.4183840319|C,1.3071486304 ,-1.35929755,0.2633631248|C,1.2698324721,1.3545567399,0.2169489886|C,0 .8963742568,0.7107683038,1.3945135202|H,0.479549432,-1.2334910332,2.26 79352055|H,0.4453139118,1.2747011103,2.2251229317|C,-0.3648552239,-0.7 499906304,-0.9652164721|H,0.0124463294,-1.4032982,-1.7559834241|C,-0.3 840539989,0.6581638323,-0.9894038379|H,-0.0245078591,1.2939131898,-1.8 024509468|H,1.0983710302,2.4375589061,0.1032556793|H,1.165370443,-2.44 98043006,0.1865735345|C,2.3213040985,0.7581704769,-0.655133222|H,2.198 7305417,1.1213733981,-1.7100769661|H,3.3163580315,1.146151306,-0.29810 56276|C,2.3422174079,-0.764427447,-0.6290720804|H,2.2301599987,-1.1667 704625,-1.6709028869|H,3.3473888313,-1.1124579213,-0.2594187316|C,-1.4 952943309,-1.1860179965,-0.0993329703|C,-1.5264221401,1.0926716688,-0. 1384528948|O,-1.9425855588,-2.2662862331,0.2510088395|O,-2.0031124696, 2.171768295,0.1747591339|O,-2.1673831526,-0.0469529515,0.386476171||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0515048|RMSD=5.798e-009|RMSF=7. 785e-006|Dipole=2.2502802,0.0150346,-0.9063514|PG=C01 [X(C10H10O3)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:30:04 2014. 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9155042088,-0.6861413008,1.4183840319 C,0,1.3071486304,-1.35929755,0.2633631248 C,0,1.2698324721,1.3545567399,0.2169489886 C,0,0.8963742568,0.7107683038,1.3945135202 H,0,0.479549432,-1.2334910332,2.2679352055 H,0,0.4453139118,1.2747011103,2.2251229317 C,0,-0.3648552239,-0.7499906304,-0.9652164721 H,0,0.0124463294,-1.4032982,-1.7559834241 C,0,-0.3840539989,0.6581638323,-0.9894038379 H,0,-0.0245078591,1.2939131898,-1.8024509468 H,0,1.0983710302,2.4375589061,0.1032556793 H,0,1.165370443,-2.4498043006,0.1865735345 C,0,2.3213040985,0.7581704769,-0.655133222 H,0,2.1987305417,1.1213733981,-1.7100769661 H,0,3.3163580315,1.146151306,-0.2981056276 C,0,2.3422174079,-0.764427447,-0.6290720804 H,0,2.2301599987,-1.1667704625,-1.6709028869 H,0,3.3473888313,-1.1124579213,-0.2594187316 C,0,-1.4952943309,-1.1860179965,-0.0993329703 C,0,-1.5264221401,1.0926716688,-0.1384528948 O,0,-1.9425855588,-2.2662862331,0.2510088395 O,0,-2.0031124696,2.171768295,0.1747591339 O,0,-2.1673831526,-0.0469529515,0.386476171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3931 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1623 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4906 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4893 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2206 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4089 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7328 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3281 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7495 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9752 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9212 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0314 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8364 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2579 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.76 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9674 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.9187 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0418 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8349 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2607 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2164 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3292 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.731 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6085 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5773 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 100.0254 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1498 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 120.5122 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 106.9991 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5763 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6286 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.0184 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1459 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9977 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.5105 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0833 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4563 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5585 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.4388 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.9434 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5603 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0814 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4556 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9449 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0779 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4402 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 134.7649 calculate D2E/DX2 analytically ! ! A44 A(7,19,23) 109.0179 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.2149 calculate D2E/DX2 analytically ! ! A46 A(9,20,22) 134.7605 calculate D2E/DX2 analytically ! ! A47 A(9,20,23) 109.017 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.2203 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9655 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8828 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2197 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6764 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.4038 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0669 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.037 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0073 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3348 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3201 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0074 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7844 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5337 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -54.0237 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.13 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.188 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 67.6306 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2784 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.4035 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -174.9609 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2148 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9697 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5097 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4337 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3213 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8418 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8589 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.104 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.4166 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.8765 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.4105 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2302 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0568 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6868 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0262 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5155 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.7993 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0371 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1667 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1481 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.614 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4207 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2645 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9733 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.9706 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.509 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2175 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.3112 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8315 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.442 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1255 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.3948 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8787 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0097 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5442 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -106.727 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5395 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0144 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 151.7432 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 106.7165 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -151.7297 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.0008 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) -68.9001 calculate D2E/DX2 analytically ! ! D63 D(2,7,19,23) 111.6842 calculate D2E/DX2 analytically ! ! D64 D(8,7,19,21) 25.4333 calculate D2E/DX2 analytically ! ! D65 D(8,7,19,23) -153.9824 calculate D2E/DX2 analytically ! ! D66 D(9,7,19,21) 179.0922 calculate D2E/DX2 analytically ! ! D67 D(9,7,19,23) -0.3235 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,22) 68.9042 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,23) -111.6785 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,22) -179.0924 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,23) 0.3249 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,22) -25.4484 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,23) 153.9689 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0001 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.8293 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.8067 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8293 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.364 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.8081 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.3627 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0013 calculate D2E/DX2 analytically ! ! D83 D(7,19,23,20) 0.527 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -179.0106 calculate D2E/DX2 analytically ! ! D85 D(9,20,23,19) -0.5275 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 179.0113 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915504 -0.686141 1.418384 2 6 0 1.307149 -1.359298 0.263363 3 6 0 1.269832 1.354557 0.216949 4 6 0 0.896374 0.710768 1.394514 5 1 0 0.479549 -1.233491 2.267935 6 1 0 0.445314 1.274701 2.225123 7 6 0 -0.364855 -0.749991 -0.965216 8 1 0 0.012446 -1.403298 -1.755983 9 6 0 -0.384054 0.658164 -0.989404 10 1 0 -0.024508 1.293913 -1.802451 11 1 0 1.098371 2.437559 0.103256 12 1 0 1.165370 -2.449804 0.186574 13 6 0 2.321304 0.758170 -0.655133 14 1 0 2.198731 1.121373 -1.710077 15 1 0 3.316358 1.146151 -0.298106 16 6 0 2.342217 -0.764427 -0.629072 17 1 0 2.230160 -1.166770 -1.670903 18 1 0 3.347389 -1.112458 -0.259419 19 6 0 -1.495294 -1.186018 -0.099333 20 6 0 -1.526422 1.092672 -0.138453 21 8 0 -1.942586 -2.266286 0.251009 22 8 0 -2.003112 2.171768 0.174759 23 8 0 -2.167383 -0.046953 0.386476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.394461 2.714508 0.000000 4 C 1.397245 2.394454 1.393052 0.000000 5 H 1.100630 2.172339 3.395450 2.171809 0.000000 6 H 2.171822 3.395469 2.172319 1.100631 2.508791 7 C 2.706464 2.162466 2.915277 3.048416 3.376398 8 H 3.377342 2.399156 3.616524 3.895669 4.054496 9 C 3.048516 2.915432 2.162311 2.706534 3.864509 10 H 3.895897 3.616687 2.399369 3.377671 4.817664 11 H 3.394187 3.805961 1.102370 2.165630 4.306435 12 H 2.165709 1.102362 3.805916 3.394215 2.506359 13 C 2.891675 2.521075 1.490569 2.496743 3.987870 14 H 3.834194 3.292888 2.151896 3.391638 4.932094 15 H 3.473864 3.260283 2.120609 2.985103 4.504969 16 C 2.496741 1.490530 2.521082 2.891637 3.475946 17 H 3.391610 2.151837 3.292917 3.834177 4.310862 18 H 2.985101 2.120568 3.260265 3.473776 3.824483 19 C 2.892281 2.831124 3.768352 3.398449 3.083216 20 C 3.398665 3.768651 2.830889 2.892366 3.902007 21 O 3.468184 3.373952 4.840588 4.269678 3.316835 22 O 4.269962 4.840879 3.373690 3.468335 4.705400 23 O 3.313245 3.716151 3.715834 3.313139 3.457458 6 7 8 9 10 6 H 0.000000 7 C 3.864455 0.000000 8 H 4.817495 1.092923 0.000000 9 C 3.376559 1.408493 2.234834 0.000000 10 H 4.054929 2.234802 2.697865 1.092930 0.000000 11 H 2.506201 3.666488 4.403202 2.560808 2.490080 12 H 4.306519 2.560777 2.489566 3.666484 4.403118 13 C 3.475920 3.096151 3.348827 2.727765 2.665744 14 H 4.310891 3.260183 3.340047 2.721159 2.231836 15 H 3.824409 4.194249 4.420513 3.795929 3.666916 16 C 3.987821 2.727901 2.665693 3.096153 3.348876 17 H 4.932086 2.721360 2.231914 3.260206 3.340029 18 H 4.504832 3.796089 3.666897 4.194240 4.420549 19 C 3.901819 1.489217 2.250552 2.329826 3.348714 20 C 3.083402 2.329846 3.348789 1.489268 2.250585 21 O 4.705080 2.503515 2.931709 3.538369 4.535498 22 O 3.317154 3.538376 4.535564 2.503522 2.931700 23 O 3.457395 2.360178 3.343869 2.360190 3.343836 11 12 13 14 15 11 H 0.000000 12 H 4.888532 0.000000 13 C 2.211575 3.512229 0.000000 14 H 2.496259 4.173539 1.122429 0.000000 15 H 2.597747 4.218123 1.126113 1.800935 0.000000 16 C 3.512289 2.211502 1.522965 2.178395 2.169977 17 H 4.173700 2.496031 2.178415 2.288695 2.900691 18 H 4.218084 2.597808 2.169952 2.900660 2.259154 19 C 4.460768 2.959398 4.319167 4.643745 5.350750 20 C 2.959169 4.461001 3.896646 4.043215 4.845706 21 O 5.603160 3.114036 5.305581 5.698473 6.293071 22 O 3.113673 5.603424 4.624669 4.723497 5.438038 23 O 4.113170 4.113502 4.677765 4.982316 5.653633 16 17 18 19 20 16 C 0.000000 17 H 1.122430 0.000000 18 H 1.126117 1.800955 0.000000 19 C 3.896775 4.043416 4.845887 0.000000 20 C 4.319247 4.643855 5.350819 2.279238 0.000000 21 O 4.624896 4.723821 5.438353 1.220569 3.406974 22 O 5.305590 5.698500 6.293053 3.407013 1.220567 23 O 4.677885 4.982488 5.653777 1.408965 1.408945 21 22 23 21 O 0.000000 22 O 4.439122 0.000000 23 O 2.234799 2.234845 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.846264 0.698790 1.436015 2 6 0 -1.303659 1.357257 0.296800 3 6 0 -1.303263 -1.357251 0.297029 4 6 0 -0.846137 -0.698454 1.436158 5 1 0 -0.349279 1.254682 2.245567 6 1 0 -0.349160 -1.254109 2.245879 7 6 0 0.277319 0.704223 -1.026196 8 1 0 -0.142360 1.348913 -1.802549 9 6 0 0.277354 -0.704270 -1.026170 10 1 0 -0.142122 -1.348952 -1.802650 11 1 0 -1.153058 -2.444281 0.192033 12 1 0 -1.153585 2.444252 0.191340 13 6 0 -2.401626 -0.761694 -0.515810 14 1 0 -2.352347 -1.144614 -1.569751 15 1 0 -3.376156 -1.129903 -0.088209 16 6 0 -2.401824 0.761271 -0.515919 17 1 0 -2.352644 1.144081 -1.569905 18 1 0 -3.376456 1.129250 -0.088342 19 6 0 1.466942 1.139650 -0.243274 20 6 0 1.467060 -1.139588 -0.243216 21 8 0 1.949467 2.219595 0.057851 22 8 0 1.949595 -2.219527 0.057911 23 8 0 2.154907 0.000066 0.218500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577900 0.8580747 0.6509455 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6202604310 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:\3rd Year Computational\Diels Alder\Gaussian Stuff\4endo_TSopt_v3.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) = -0.515047919587E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18302 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47291 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150357 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083409 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083459 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150347 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847289 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.206935 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206840 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826734 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140025 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909902 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900625 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140044 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900617 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678876 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678888 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265262 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265264 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258665 Mulliken charges: 1 1 C -0.150357 2 C -0.083409 3 C -0.083459 4 C -0.150347 5 H 0.152715 6 H 0.152711 7 C -0.206935 8 H 0.173271 9 C -0.206840 10 H 0.173266 11 H 0.138724 12 H 0.138724 13 C -0.140025 14 H 0.090098 15 H 0.099375 16 C -0.140044 17 H 0.090103 18 H 0.099383 19 C 0.321124 20 C 0.321112 21 O -0.265262 22 O -0.265264 23 O -0.258665 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002359 2 C 0.055315 3 C 0.055265 4 C 0.002364 7 C -0.033664 9 C -0.033573 13 C 0.049449 16 C 0.049442 19 C 0.321124 20 C 0.321112 21 O -0.265262 22 O -0.265264 23 O -0.258665 APT charges: 1 1 C -0.189055 2 C -0.066427 3 C -0.066683 4 C -0.188896 5 H 0.147455 6 H 0.147451 7 C -0.150816 8 H 0.116800 9 C -0.150550 10 H 0.116787 11 H 0.098178 12 H 0.098162 13 C -0.041841 14 H 0.036075 15 H 0.050491 16 C -0.041932 17 H 0.036086 18 H 0.050507 19 C 1.115045 20 C 1.114980 21 O -0.711028 22 O -0.711029 23 O -0.809762 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041600 2 C 0.031736 3 C 0.031494 4 C -0.041444 7 C -0.034016 9 C -0.033764 13 C 0.044725 16 C 0.044661 19 C 1.115045 20 C 1.114980 21 O -0.711028 22 O -0.711029 23 O -0.809762 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1663 N-N= 4.686202604310D+02 E-N=-8.394440266178D+02 KE=-4.711700578725D+01 Exact polarizability: 98.589 -0.003 121.594 -0.851 -0.002 82.630 Approx polarizability: 66.325 -0.004 116.029 -0.817 -0.002 72.227 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.4128 -1.3783 -0.6089 -0.2318 -0.0104 1.0055 Low frequencies --- 2.0095 62.4489 111.7468 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5139792 23.5669084 8.9842802 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.4128 62.4489 111.7468 Red. masses -- 6.7020 4.3329 6.8015 Frc consts -- 2.5678 0.0100 0.0500 IR Inten -- 71.5803 1.5331 3.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 2 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 3 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 4 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 5 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 6 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.37 0.00 -0.17 7 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 8 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.18 9 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 10 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 11 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 12 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 13 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 14 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 15 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 16 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 17 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 18 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 19 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 20 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 21 8 -0.01 0.00 0.00 0.03 -0.05 0.19 -0.21 0.01 0.15 22 8 -0.01 0.00 0.00 -0.03 -0.05 -0.19 -0.20 -0.01 0.15 23 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6102 166.3669 188.0608 Red. masses -- 7.1833 15.5210 2.2257 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2330 0.9929 0.4170 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 3 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -0.05 0.03 4 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 5 1 0.14 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 6 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 7 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 8 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 9 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 10 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 11 1 -0.24 0.05 0.13 0.01 0.00 -0.01 -0.11 -0.05 -0.03 12 1 0.23 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 13 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 14 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 15 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 16 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 17 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 18 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 19 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 20 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 21 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 22 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 23 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 7 8 9 A A A Frequencies -- 221.7838 241.4621 340.3446 Red. masses -- 4.0735 3.2206 3.0428 Frc consts -- 0.1181 0.1106 0.2077 IR Inten -- 4.6945 0.6170 0.4185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 0.15 0.00 -0.05 2 6 0.10 0.00 0.09 0.16 -0.08 -0.15 -0.08 0.03 0.07 3 6 0.10 0.00 0.09 -0.16 -0.08 0.15 -0.08 -0.03 0.07 4 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 0.15 0.00 -0.05 5 1 -0.24 0.00 0.26 0.23 0.00 -0.17 0.31 0.00 -0.14 6 1 -0.24 0.00 0.26 -0.24 0.00 0.17 0.31 0.00 -0.14 7 6 -0.02 0.00 -0.07 0.00 0.07 0.01 -0.09 0.00 0.14 8 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 -0.07 0.00 0.13 9 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 -0.09 0.00 0.14 10 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 -0.07 0.00 0.13 11 1 0.14 0.00 0.11 -0.16 -0.08 0.20 -0.21 -0.06 0.15 12 1 0.14 0.00 0.11 0.16 -0.08 -0.20 -0.21 0.06 0.15 13 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 0.07 0.00 -0.11 14 1 0.36 0.00 -0.06 0.28 0.01 -0.08 0.28 0.01 -0.11 15 1 0.15 0.01 -0.22 -0.09 -0.13 -0.35 -0.03 0.00 -0.34 16 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 0.07 0.00 -0.11 17 1 0.36 0.00 -0.06 -0.28 0.01 0.08 0.28 -0.01 -0.11 18 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 -0.03 0.00 -0.33 19 6 -0.05 0.00 -0.05 0.03 0.05 0.02 -0.04 0.00 0.06 20 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 -0.04 0.00 0.06 21 8 -0.10 0.02 -0.05 0.05 0.03 0.04 -0.03 0.02 -0.04 22 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 -0.03 -0.02 -0.04 23 8 -0.07 0.00 -0.02 0.00 0.03 0.00 0.03 0.00 -0.03 10 11 12 A A A Frequencies -- 392.2950 447.5298 492.3814 Red. masses -- 10.8449 7.7060 2.1132 Frc consts -- 0.9833 0.9093 0.3019 IR Inten -- 18.4978 0.2208 0.3112 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 -0.08 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 -0.09 0.03 0.06 3 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 0.09 0.03 -0.06 4 6 0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 0.08 5 1 0.07 0.00 0.01 -0.10 0.06 0.02 0.53 -0.06 -0.26 6 1 0.07 0.00 0.01 0.10 0.06 -0.02 -0.53 -0.06 0.26 7 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 0.01 0.02 8 1 -0.20 -0.01 -0.11 -0.08 0.18 0.37 -0.03 0.05 0.07 9 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 0.01 -0.02 10 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 0.03 0.05 -0.07 11 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 0.13 0.03 -0.06 12 1 -0.10 0.02 0.12 0.02 0.02 -0.02 -0.13 0.03 0.06 13 6 0.05 0.00 -0.05 0.00 0.04 0.03 0.01 -0.01 0.01 14 1 0.17 0.01 -0.05 0.03 0.01 0.04 -0.14 -0.04 0.02 15 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 0.09 -0.01 0.19 16 6 0.05 0.00 -0.05 0.00 0.04 -0.03 -0.01 -0.01 -0.01 17 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 0.14 -0.04 -0.02 18 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 -0.09 -0.01 -0.19 19 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 -0.01 0.02 20 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 -0.01 -0.02 21 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 -0.01 0.00 -0.02 22 8 0.32 0.28 0.22 0.03 0.01 0.16 0.01 0.00 0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 549.6608 583.1992 600.5825 Red. masses -- 6.4140 5.5391 5.4331 Frc consts -- 1.1417 1.1100 1.1546 IR Inten -- 11.8646 0.8285 0.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.06 0.10 0.18 0.17 -0.11 0.02 -0.19 2 6 0.04 0.02 0.04 0.09 0.06 0.12 0.05 0.31 -0.02 3 6 -0.04 0.02 -0.04 -0.09 0.06 -0.12 0.05 -0.31 -0.02 4 6 -0.01 0.06 -0.06 -0.10 0.18 -0.17 -0.11 -0.02 -0.19 5 1 -0.05 0.02 0.12 0.09 0.04 0.26 -0.15 -0.19 -0.01 6 1 0.05 0.02 -0.12 -0.09 0.04 -0.26 -0.15 0.19 -0.01 7 6 0.19 0.13 0.01 -0.06 -0.05 0.02 -0.04 -0.01 0.05 8 1 0.32 0.33 0.11 -0.12 -0.09 0.01 -0.06 0.00 0.06 9 6 -0.19 0.13 -0.01 0.06 -0.05 -0.02 -0.04 0.01 0.05 10 1 -0.32 0.33 -0.11 0.12 -0.09 -0.01 -0.06 0.00 0.06 11 1 0.03 0.02 0.02 0.06 0.06 0.06 0.07 -0.30 0.00 12 1 -0.03 0.02 -0.02 -0.06 0.06 -0.06 0.07 0.30 0.00 13 6 -0.06 -0.09 -0.06 -0.18 -0.20 -0.12 0.15 -0.03 0.11 14 1 -0.05 -0.05 -0.07 -0.28 -0.17 -0.12 -0.11 0.03 0.08 15 1 -0.08 -0.10 -0.12 -0.19 -0.14 -0.08 0.16 0.13 0.28 16 6 0.06 -0.09 0.06 0.18 -0.20 0.12 0.15 0.03 0.11 17 1 0.05 -0.05 0.07 0.28 -0.17 0.12 -0.11 -0.03 0.08 18 1 0.08 -0.10 0.12 0.19 -0.14 0.08 0.16 -0.13 0.28 19 6 0.23 -0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 0.08 20 6 -0.23 -0.13 -0.04 0.09 0.04 0.00 -0.07 0.00 0.08 21 8 -0.19 0.09 -0.09 0.05 -0.03 0.02 0.02 -0.01 -0.02 22 8 0.19 0.09 0.09 -0.05 -0.03 -0.02 0.02 0.01 -0.02 23 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8542 698.3455 732.3260 Red. masses -- 7.2713 12.1321 5.9010 Frc consts -- 1.9685 3.4860 1.8646 IR Inten -- 6.6278 1.3978 5.9372 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.01 2 6 -0.03 0.11 0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 3 6 -0.03 -0.11 0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 4 6 -0.01 0.01 -0.05 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 6 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 7 6 -0.05 0.03 0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 8 1 -0.31 -0.09 0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 9 6 -0.05 -0.03 0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 10 1 -0.31 0.09 0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 11 1 -0.21 -0.15 0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 12 1 -0.21 0.15 0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 13 6 0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 14 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 15 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 16 6 0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 17 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 18 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 19 6 0.26 0.04 -0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 20 6 0.26 -0.04 -0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 21 8 -0.05 0.06 0.09 0.13 0.37 0.06 0.09 0.10 -0.03 22 8 -0.05 -0.06 0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 23 8 -0.13 0.00 0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3443 800.3300 801.8307 Red. masses -- 6.3596 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9770 62.5141 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 2 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 5 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 6 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 7 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 8 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 9 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 10 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 11 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 12 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 13 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 14 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 15 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 16 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 17 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 18 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 19 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 21 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6810 895.8426 974.0067 Red. masses -- 1.5252 1.1396 1.5955 Frc consts -- 0.6954 0.5388 0.8918 IR Inten -- 1.6586 15.7475 0.1914 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 2 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 3 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 4 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 5 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.22 0.05 0.21 6 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 7 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 8 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 0.30 -0.15 -0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 10 1 0.01 -0.06 0.00 0.35 0.09 -0.31 -0.30 -0.15 0.31 11 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 12 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 13 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 14 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 15 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 16 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 17 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 18 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 19 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 20 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 21 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 25 26 27 A A A Frequencies -- 980.7602 982.9058 995.1560 Red. masses -- 1.3121 1.4263 1.8999 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7858 6.1665 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 2 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 5 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 6 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 7 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 8 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.33 -0.15 -0.31 9 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 10 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 11 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 12 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.26 0.06 -0.14 13 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 14 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 15 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 16 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 17 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 18 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 19 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 21 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7291 1060.3949 1071.3738 Red. masses -- 2.1780 1.6520 1.9838 Frc consts -- 1.4384 1.0944 1.3416 IR Inten -- 1.7678 2.3176 7.1218 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.02 0.05 0.00 0.04 -0.02 0.00 0.00 2 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 0.04 0.01 -0.02 3 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 -0.04 0.01 0.02 4 6 -0.01 -0.02 -0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 5 1 -0.08 0.16 -0.08 0.03 -0.20 0.18 0.03 -0.02 -0.02 6 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.17 -0.03 -0.02 0.02 7 6 0.03 -0.01 0.05 -0.04 0.02 0.00 -0.06 0.03 -0.09 8 1 0.05 -0.20 -0.11 0.06 -0.19 -0.22 -0.56 -0.30 -0.08 9 6 0.03 0.01 0.05 0.04 0.02 0.00 0.06 0.03 0.09 10 1 0.05 0.19 -0.11 -0.06 -0.19 0.22 0.56 -0.30 0.08 11 1 -0.25 0.09 -0.45 -0.21 -0.01 0.08 0.04 0.03 -0.04 12 1 -0.25 -0.09 -0.45 0.22 -0.01 -0.08 -0.04 0.03 0.04 13 6 0.10 0.14 0.07 -0.01 -0.01 0.12 0.02 0.00 -0.04 14 1 0.08 0.18 0.04 0.40 -0.13 0.16 -0.11 -0.04 -0.02 15 1 0.08 0.17 0.08 -0.11 -0.08 -0.20 0.09 0.00 0.15 16 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 -0.03 0.00 0.04 17 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 0.11 -0.04 0.02 18 1 0.08 -0.17 0.08 0.11 -0.07 0.20 -0.09 0.00 -0.15 19 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 0.03 0.05 20 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.03 -0.05 21 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 0.06 0.00 22 8 -0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 0.06 0.00 23 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.16 0.00 31 32 33 A A A Frequencies -- 1094.0482 1099.5361 1099.6887 Red. masses -- 1.6019 2.3257 1.7803 Frc consts -- 1.1297 1.6566 1.2685 IR Inten -- 5.1886 7.7812 13.9574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 5 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 0.19 6 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 7 6 -0.11 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 8 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.13 0.14 9 6 -0.11 -0.03 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 10 1 0.27 -0.55 0.16 0.42 -0.43 0.29 0.02 0.12 -0.14 11 1 0.03 0.03 -0.16 0.03 0.00 0.06 0.05 0.11 -0.16 12 1 0.03 -0.03 -0.16 0.04 0.00 0.05 -0.05 0.11 0.16 13 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 0.10 -0.01 0.02 14 1 0.06 -0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 0.10 15 1 -0.05 0.19 -0.01 0.00 -0.02 0.03 0.23 -0.18 0.23 16 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 17 1 0.06 0.05 0.05 0.01 0.04 0.01 -0.08 -0.25 -0.10 18 1 -0.05 -0.19 -0.01 0.01 0.03 0.04 -0.23 -0.18 -0.22 19 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 20 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 21 8 0.02 0.06 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 22 8 0.02 -0.06 0.02 -0.04 0.06 -0.02 0.00 -0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 34 35 36 A A A Frequencies -- 1165.4591 1170.7362 1182.0061 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6773 1.5619 0.7489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 3 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 4 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 5 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 6 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 11 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 12 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 13 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 14 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 15 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 16 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 17 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 18 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 19 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5348 1204.1016 1208.9468 Red. masses -- 1.4137 1.1481 3.0784 Frc consts -- 1.2025 0.9808 2.6509 IR Inten -- 1.1212 32.7207 234.4298 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.07 0.01 0.02 0.00 0.00 0.01 0.00 2 6 0.03 0.08 -0.02 0.01 -0.01 0.02 0.02 0.00 0.00 3 6 0.03 -0.08 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.00 4 6 0.02 -0.05 0.07 -0.01 0.02 0.00 0.00 0.01 0.00 5 1 -0.04 0.56 -0.24 -0.06 0.30 -0.15 -0.02 0.14 -0.08 6 1 -0.04 -0.56 -0.24 0.06 0.30 0.15 0.02 0.14 0.08 7 6 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 -0.05 0.02 8 1 -0.07 0.01 0.04 -0.04 -0.08 -0.06 0.33 0.33 0.16 9 6 0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.05 -0.02 10 1 -0.07 -0.01 0.04 0.04 -0.08 0.06 -0.33 0.33 -0.16 11 1 -0.14 -0.09 -0.15 -0.33 -0.01 -0.46 -0.18 0.00 -0.31 12 1 -0.14 0.09 -0.15 0.33 -0.01 0.46 0.18 0.00 0.31 13 6 -0.02 -0.04 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.00 14 1 -0.02 -0.08 0.01 0.06 -0.21 0.06 0.02 -0.13 0.04 15 1 -0.13 0.11 -0.13 0.01 0.01 0.00 0.03 -0.04 0.01 16 6 -0.02 0.04 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 17 1 -0.02 0.08 0.01 -0.06 -0.21 -0.06 -0.02 -0.13 -0.04 18 1 -0.13 -0.12 -0.13 -0.01 0.01 0.00 -0.03 -0.04 -0.01 19 6 0.00 0.00 0.00 0.03 -0.03 0.02 -0.12 0.14 -0.10 20 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 0.12 0.14 0.10 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.01 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.01 23 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.25 0.00 40 41 42 A A A Frequencies -- 1240.4188 1306.5246 1335.6718 Red. masses -- 1.1164 2.8467 1.3215 Frc consts -- 1.0121 2.8630 1.3891 IR Inten -- 2.6943 10.9658 0.0579 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 2 6 0.00 0.02 -0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 6 0.00 -0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 4 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 5 1 0.02 -0.04 0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 6 1 0.02 0.04 0.03 0.01 0.08 0.05 0.07 0.39 0.22 7 6 0.02 0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 8 1 -0.03 0.00 0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 10 1 -0.03 0.00 0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 11 1 0.17 -0.01 0.20 0.05 0.01 0.02 0.21 0.02 0.30 12 1 0.17 0.01 0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 -0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 15 1 -0.19 0.35 -0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 -0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 18 1 -0.19 -0.35 -0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 19 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4376 1391.4846 1403.8454 Red. masses -- 1.1135 8.0288 1.4367 Frc consts -- 1.2702 9.1592 1.6682 IR Inten -- 2.7144 207.5483 10.5435 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 2 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 5 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 8 1 -0.03 -0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 10 1 0.03 -0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 12 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 13 6 0.03 0.05 0.02 0.02 0.00 0.01 -0.08 0.08 -0.06 14 1 -0.43 -0.24 0.08 -0.18 -0.07 0.02 0.48 0.12 -0.03 15 1 -0.07 -0.25 -0.41 -0.03 -0.10 -0.16 0.11 0.17 0.42 16 6 -0.03 0.05 -0.02 0.02 0.01 0.01 -0.08 -0.08 -0.05 17 1 0.44 -0.24 -0.08 -0.13 0.05 0.01 0.48 -0.11 -0.03 18 1 0.07 -0.25 0.41 -0.02 0.07 -0.12 0.11 -0.17 0.41 19 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 20 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 21 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2300 1441.3707 1480.0235 Red. masses -- 2.0948 2.3164 5.6580 Frc consts -- 2.4476 2.8354 7.3022 IR Inten -- 1.5427 3.1182 98.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.05 0.04 0.04 -0.14 0.08 2 6 0.02 0.05 0.01 0.07 0.08 0.04 -0.15 0.06 -0.07 3 6 0.02 -0.05 0.01 -0.07 0.08 -0.04 -0.15 -0.06 -0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 -0.04 0.04 0.14 0.08 5 1 0.00 0.07 -0.03 -0.03 0.24 -0.13 0.05 -0.06 0.01 6 1 0.00 -0.07 -0.03 0.03 0.24 0.13 0.05 0.06 0.01 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 -0.04 8 1 0.02 0.01 0.00 0.00 0.01 0.01 -0.43 0.07 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 -0.01 -0.43 -0.07 -0.01 11 1 0.18 -0.04 0.16 0.01 0.07 0.06 0.12 -0.01 -0.11 12 1 0.18 0.04 0.16 -0.01 0.07 -0.06 0.12 0.01 -0.11 13 6 -0.03 0.21 -0.02 0.14 -0.11 0.11 0.05 0.00 0.02 14 1 -0.21 -0.37 0.16 -0.26 0.35 -0.10 0.08 -0.10 0.05 15 1 0.05 -0.34 -0.25 -0.17 0.30 -0.19 0.13 -0.16 0.09 16 6 -0.03 -0.21 -0.02 -0.14 -0.11 -0.11 0.05 0.00 0.02 17 1 -0.21 0.37 0.16 0.26 0.35 0.10 0.08 0.10 0.05 18 1 0.05 0.34 -0.25 0.17 0.30 0.19 0.13 0.16 0.09 19 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 20 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9354 1672.4828 1695.3674 Red. masses -- 4.5385 9.5410 8.4338 Frc consts -- 6.3824 15.7242 14.2824 IR Inten -- 2.7998 13.5510 18.2358 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 2 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.13 -0.34 3 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.14 0.34 4 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 5 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 6 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 7 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 8 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 9 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 10 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 11 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 12 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 13 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 14 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 15 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 16 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 17 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 18 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 19 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3456 2175.7745 2985.5658 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1666 35.9180 5.7043 IR Inten -- 616.7951 199.8040 0.5080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 8 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 9 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 19 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 20 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 22 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0842 3078.3883 3079.2784 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8771 IR Inten -- 11.2897 6.3384 2.0289 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 14 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.19 0.54 15 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 16 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 17 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 18 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.17 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4588 3165.4277 3179.5224 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6769 10.5174 46.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 2 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 3 6 0.01 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 4 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 5 1 -0.07 -0.08 -0.11 -0.09 -0.10 -0.14 0.31 0.35 0.51 6 1 0.07 -0.08 0.12 -0.08 0.09 -0.13 -0.31 0.35 -0.51 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 11 1 -0.10 0.69 0.07 0.09 -0.65 -0.07 -0.02 0.16 0.02 12 1 0.09 0.66 -0.07 0.10 0.69 -0.07 0.02 0.16 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 61 62 63 A A A Frequencies -- 3189.8921 3220.1923 3227.0027 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6019 6.6720 IR Inten -- 73.8782 52.8091 86.2499 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 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 6 1 0.30 -0.34 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 8 1 0.01 -0.02 0.02 -0.27 0.41 -0.50 0.27 -0.42 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 10 1 0.01 0.02 0.02 0.28 0.42 0.50 0.27 0.41 0.50 11 1 0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 12 1 0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 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 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.850992103.244892772.49206 X 0.99984 0.00000 0.01763 Y 0.00000 1.00000 0.00000 Z -0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25779 0.85807 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.6 (Joules/Mol) 116.08857 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.85 160.78 163.46 239.36 270.58 (Kelvin) 319.10 347.41 489.68 564.42 643.89 708.43 790.84 839.09 864.10 975.28 1004.76 1053.65 1112.67 1151.49 1153.65 1265.66 1288.92 1401.38 1411.09 1414.18 1431.81 1523.27 1525.67 1541.47 1574.09 1581.99 1582.20 1676.83 1684.43 1700.64 1728.74 1732.43 1739.40 1784.68 1879.80 1921.73 2001.97 2002.03 2019.82 2026.13 2073.81 2129.42 2222.81 2406.33 2439.25 3020.49 3130.45 4295.56 4327.96 4429.11 4430.39 4552.94 4554.34 4574.62 4589.54 4633.13 4642.93 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097351 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.560 Vibration 1 0.597 1.972 4.378 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339951D-68 -68.468584 -157.654741 Total V=0 0.421529D+17 16.624827 38.280079 Vib (Bot) 0.351536D-82 -82.454030 -189.857420 Vib (Bot) 1 0.330579D+01 0.519275 1.195675 Vib (Bot) 2 0.183213D+01 0.262957 0.605481 Vib (Bot) 3 0.180135D+01 0.255599 0.588539 Vib (Bot) 4 0.121276D+01 0.083774 0.192896 Vib (Bot) 5 0.106498D+01 0.027341 0.062955 Vib (Bot) 6 0.891208D+00 -0.050021 -0.115178 Vib (Bot) 7 0.811514D+00 -0.090704 -0.208853 Vib (Bot) 8 0.545461D+00 -0.263236 -0.606124 Vib (Bot) 9 0.456890D+00 -0.340188 -0.783312 Vib (Bot) 10 0.383953D+00 -0.415721 -0.957234 Vib (Bot) 11 0.336043D+00 -0.473606 -1.090517 Vib (Bot) 12 0.285601D+00 -0.544240 -1.253160 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345348 Vib (Bot) 14 0.248476D+00 -0.604716 -1.392409 Vib (V=0) 0.435895D+03 2.639382 6.077401 Vib (V=0) 1 0.384339D+01 0.584714 1.346354 Vib (V=0) 2 0.239914D+01 0.380055 0.875108 Vib (V=0) 3 0.236946D+01 0.374649 0.862662 Vib (V=0) 4 0.181178D+01 0.258106 0.594312 Vib (V=0) 5 0.167651D+01 0.224407 0.516716 Vib (V=0) 6 0.152189D+01 0.182382 0.419950 Vib (V=0) 7 0.145318D+01 0.162320 0.373755 Vib (V=0) 8 0.123995D+01 0.093405 0.215072 Vib (V=0) 9 0.117731D+01 0.070891 0.163232 Vib (V=0) 10 0.113041D+01 0.053237 0.122583 Vib (V=0) 11 0.110243D+01 0.042352 0.097519 Vib (V=0) 12 0.107582D+01 0.031739 0.073083 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103545D+07 6.015130 13.850348 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002905 0.000003047 -0.000004425 2 6 -0.000009726 0.000005570 0.000002827 3 6 0.000026671 0.000000113 -0.000014838 4 6 -0.000004098 -0.000011228 0.000004785 5 1 -0.000000219 -0.000001449 -0.000000503 6 1 -0.000004234 -0.000001810 -0.000000712 7 6 0.000008744 0.000005172 0.000005798 8 1 -0.000007041 -0.000000652 -0.000007578 9 6 -0.000015273 -0.000001170 0.000019362 10 1 0.000001175 0.000003319 0.000004743 11 1 0.000002279 -0.000003696 -0.000010908 12 1 0.000004508 -0.000001935 0.000005638 13 6 -0.000022538 0.000011158 0.000008900 14 1 -0.000000655 0.000002728 0.000001514 15 1 -0.000000382 -0.000001580 0.000001549 16 6 -0.000001198 -0.000000013 0.000002377 17 1 0.000002301 0.000000532 -0.000000633 18 1 0.000000365 -0.000001029 -0.000001458 19 6 -0.000006804 -0.000000612 0.000001047 20 6 0.000020648 -0.000004907 -0.000020699 21 8 0.000006476 -0.000003528 -0.000002981 22 8 0.000000651 -0.000002432 0.000000946 23 8 -0.000004555 0.000004400 0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026671 RMS 0.000007786 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026994 RMS 0.000003805 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 --- -0.06635 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25172 Eigenvalues --- 0.30783 0.31501 0.31748 0.32143 0.33624 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36199 Eigenvalues --- 0.37233 0.37826 0.38936 0.39521 0.40344 Eigenvalues --- 0.40583 0.44242 0.49744 0.53869 0.60800 Eigenvalues --- 0.67285 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R8 R4 R13 D58 D60 1 0.57053 0.57030 -0.14524 0.13514 -0.13512 R2 R7 R1 D3 D33 1 0.12683 -0.12596 -0.12594 -0.11273 0.11273 Angle between quadratic step and forces= 67.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 0.00000 0.00000 2.63249 R2 2.64041 -0.00001 0.00000 0.00000 0.00000 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08647 0.00000 0.00000 -0.00015 -0.00015 4.08632 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R8 4.08618 -0.00001 0.00000 0.00014 0.00014 4.08632 R9 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R10 2.81677 -0.00003 0.00000 -0.00007 -0.00007 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06532 0.00000 0.00000 0.00001 0.00001 2.06534 R13 2.66167 -0.00001 0.00000 -0.00001 -0.00001 2.66166 R14 2.81421 0.00000 0.00000 0.00002 0.00002 2.81424 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81431 -0.00002 0.00000 -0.00007 -0.00007 2.81424 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R19 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R20 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R23 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.66252 0.00000 0.00000 0.00003 0.00003 2.66255 A1 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68860 0.00000 0.00000 0.00001 0.00001 1.68861 A5 2.09396 0.00000 0.00000 -0.00004 -0.00004 2.09392 A6 2.09302 0.00000 0.00000 0.00001 0.00001 2.09302 A7 1.71097 0.00000 0.00000 0.00012 0.00012 1.71110 A8 1.65521 0.00000 0.00000 -0.00001 -0.00001 1.65520 A9 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A10 1.68878 -0.00001 0.00000 -0.00017 -0.00017 1.68861 A11 2.09383 0.00000 0.00000 0.00009 0.00009 2.09392 A12 2.09298 0.00000 0.00000 0.00005 0.00005 2.09302 A13 1.71115 0.00000 0.00000 -0.00006 -0.00006 1.71110 A14 1.65518 0.00000 0.00000 0.00002 0.00002 1.65520 A15 2.02913 0.00000 0.00000 -0.00006 -0.00006 2.02907 A16 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A17 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A18 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A19 1.54651 0.00001 0.00000 0.00020 0.00020 1.54671 A20 1.87758 0.00000 0.00000 -0.00001 -0.00001 1.87757 A21 1.74577 0.00000 0.00000 -0.00005 -0.00005 1.74572 A22 2.20173 0.00000 0.00000 -0.00003 -0.00003 2.20170 A23 2.10334 0.00000 0.00000 -0.00005 -0.00005 2.10329 A24 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A25 1.87756 0.00000 0.00000 0.00001 0.00001 1.87757 A26 1.54686 0.00000 0.00000 -0.00015 -0.00015 1.54671 A27 1.74565 0.00000 0.00000 0.00007 0.00007 1.74572 A28 2.20166 0.00000 0.00000 0.00004 0.00004 2.20170 A29 1.86746 0.00000 0.00000 0.00001 0.00001 1.86748 A30 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10329 A31 1.92132 0.00000 0.00000 -0.00001 -0.00001 1.92130 A32 1.87547 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.98197 0.00000 0.00000 0.00002 0.00002 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91887 0.00000 0.00000 0.00002 0.00002 1.91890 A36 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A37 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A38 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A39 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A40 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A41 1.90377 0.00000 0.00000 0.00001 0.00001 1.90377 A42 1.85773 0.00000 0.00000 -0.00002 -0.00002 1.85771 A43 2.35209 -0.00001 0.00000 -0.00006 -0.00006 2.35203 A44 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A45 2.02833 0.00001 0.00000 0.00006 0.00006 2.02839 A46 2.35201 0.00000 0.00000 0.00002 0.00002 2.35203 A47 1.90271 0.00001 0.00000 0.00002 0.00002 1.90272 A48 2.02843 0.00000 0.00000 -0.00004 -0.00004 2.02839 A49 1.88435 -0.00001 0.00000 -0.00002 -0.00002 1.88433 D1 -1.14987 0.00000 0.00000 0.00001 0.00001 -1.14986 D2 -2.95344 0.00000 0.00000 -0.00013 -0.00013 -2.95357 D3 0.58776 0.00000 0.00000 0.00001 0.00001 0.58778 D4 1.82219 0.00000 0.00000 -0.00003 -0.00003 1.82216 D5 0.01862 0.00000 0.00000 -0.00017 -0.00017 0.01845 D6 -2.72336 0.00000 0.00000 -0.00003 -0.00003 -2.72339 D7 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D8 2.97290 0.00000 0.00000 -0.00017 -0.00017 2.97273 D9 -2.97265 0.00000 0.00000 -0.00009 -0.00009 -2.97273 D10 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D11 -3.05056 0.00000 0.00000 -0.00008 -0.00008 -3.05064 D12 1.00415 0.00000 0.00000 -0.00013 -0.00013 1.00402 D13 -0.94289 0.00000 0.00000 -0.00009 -0.00009 -0.94299 D14 -0.92729 0.00000 0.00000 -0.00009 -0.00009 -0.92739 D15 3.12742 0.00000 0.00000 -0.00014 -0.00014 3.12728 D16 1.18038 0.00000 0.00000 -0.00011 -0.00011 1.18027 D17 1.12187 0.00000 0.00000 -0.00009 -0.00009 1.12178 D18 -1.10660 0.00000 0.00000 -0.00014 -0.00014 -1.10674 D19 -3.05364 0.00000 0.00000 -0.00010 -0.00010 -3.05374 D20 -0.56225 0.00000 0.00000 0.00005 0.00005 -0.56220 D21 -2.72219 0.00000 0.00000 0.00004 0.00004 -2.72214 D22 1.54479 0.00000 0.00000 0.00006 0.00006 1.54484 D23 1.19439 0.00000 0.00000 0.00006 0.00006 1.19446 D24 -0.96554 0.00000 0.00000 0.00006 0.00006 -0.96548 D25 -2.98175 0.00000 0.00000 0.00007 0.00007 -2.98168 D26 2.96460 0.00000 0.00000 0.00020 0.00020 2.96480 D27 0.80467 0.00000 0.00000 0.00019 0.00019 0.80486 D28 -1.21155 0.00000 0.00000 0.00021 0.00021 -1.21134 D29 1.14976 0.00000 0.00000 0.00010 0.00010 1.14986 D30 -1.82231 0.00000 0.00000 0.00014 0.00014 -1.82216 D31 2.95362 0.00000 0.00000 -0.00005 -0.00005 2.95357 D32 -0.01844 0.00000 0.00000 0.00000 0.00000 -0.01845 D33 -0.58794 0.00000 0.00000 0.00017 0.00017 -0.58778 D34 2.72317 0.00000 0.00000 0.00021 0.00021 2.72339 D35 -1.00383 0.00000 0.00000 -0.00019 -0.00019 -1.00402 D36 3.05082 0.00000 0.00000 -0.00018 -0.00018 3.05064 D37 0.94313 0.00000 0.00000 -0.00014 -0.00014 0.94299 D38 -3.12705 0.00000 0.00000 -0.00023 -0.00023 -3.12728 D39 0.92761 0.00000 0.00000 -0.00022 -0.00022 0.92739 D40 -1.18009 0.00000 0.00000 -0.00018 -0.00018 -1.18027 D41 1.10690 0.00000 0.00000 -0.00016 -0.00016 1.10674 D42 -1.12163 0.00000 0.00000 -0.00015 -0.00015 -1.12178 D43 3.05386 0.00000 0.00000 -0.00012 -0.00012 3.05374 D44 2.72220 0.00000 0.00000 -0.00006 -0.00006 2.72214 D45 -1.54477 0.00000 0.00000 -0.00007 -0.00007 -1.54484 D46 0.56230 0.00000 0.00000 -0.00010 -0.00010 0.56220 D47 0.96536 0.00000 0.00000 0.00012 0.00012 0.96548 D48 2.98157 0.00000 0.00000 0.00011 0.00011 2.98168 D49 -1.19454 0.00000 0.00000 0.00008 0.00008 -1.19446 D50 -0.80504 0.00000 0.00000 0.00018 0.00018 -0.80486 D51 1.21117 0.00000 0.00000 0.00017 0.00017 1.21134 D52 -2.96494 0.00000 0.00000 0.00015 0.00015 -2.96480 D53 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D54 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D55 -1.86274 0.00000 0.00000 0.00008 0.00008 -1.86265 D56 -1.77220 0.00000 0.00000 -0.00008 -0.00008 -1.77228 D57 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D58 2.64842 0.00000 0.00000 -0.00017 -0.00017 2.64825 D59 1.86255 0.00000 0.00000 0.00010 0.00010 1.86265 D60 -2.64818 0.00000 0.00000 -0.00007 -0.00007 -2.64825 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.20253 0.00000 0.00000 0.00000 0.00000 -1.20254 D63 1.94926 0.00000 0.00000 -0.00005 -0.00005 1.94921 D64 0.44389 0.00000 0.00000 0.00019 0.00019 0.44409 D65 -2.68750 0.00000 0.00000 0.00015 0.00015 -2.68735 D66 3.12575 0.00000 0.00000 0.00003 0.00003 3.12578 D67 -0.00565 0.00000 0.00000 -0.00002 -0.00002 -0.00566 D68 1.20261 0.00000 0.00000 -0.00007 -0.00007 1.20254 D69 -1.94916 0.00000 0.00000 -0.00005 -0.00005 -1.94921 D70 -3.12575 0.00000 0.00000 -0.00002 -0.00002 -3.12578 D71 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D72 -0.44416 0.00000 0.00000 0.00007 0.00007 -0.44409 D73 2.68726 0.00000 0.00000 0.00009 0.00009 2.68735 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 2.16123 0.00000 0.00000 0.00002 0.00002 2.16125 D76 -2.09102 0.00000 0.00000 -0.00001 -0.00001 -2.09103 D77 -2.16123 0.00000 0.00000 -0.00002 -0.00002 -2.16125 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 2.03093 0.00000 0.00000 -0.00003 -0.00003 2.03091 D80 2.09105 0.00000 0.00000 -0.00001 -0.00001 2.09103 D81 -2.03091 0.00000 0.00000 0.00001 0.00001 -2.03091 D82 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D83 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D84 -3.12432 0.00000 0.00000 -0.00002 -0.00002 -3.12435 D85 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D86 3.12434 0.00000 0.00000 0.00001 0.00001 3.12435 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.053337D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1625 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3931 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1623 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4906 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4893 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2206 -DE/DX = 0.0 ! ! R23 R(19,23) 1.409 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4089 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2157 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7328 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3281 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7495 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9752 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9212 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0314 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8364 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2579 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.76 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9674 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.9187 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0418 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8349 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2607 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3292 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.731 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6085 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5773 -DE/DX = 0.0 ! ! A21 A(2,7,19) 100.0254 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1498 -DE/DX = 0.0 ! ! A23 A(8,7,19) 120.5122 -DE/DX = 0.0 ! ! A24 A(9,7,19) 106.9991 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5763 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6286 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0184 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1459 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9977 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5105 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0833 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4563 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5585 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.4388 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.9434 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0801 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5603 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0814 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4556 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9449 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0779 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4402 -DE/DX = 0.0 ! ! A43 A(7,19,21) 134.7649 -DE/DX = 0.0 ! ! A44 A(7,19,23) 109.0179 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.2149 -DE/DX = 0.0 ! ! A46 A(9,20,22) 134.7605 -DE/DX = 0.0 ! ! A47 A(9,20,23) 109.017 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.2203 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9655 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8828 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2197 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6764 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.4038 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0669 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.037 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0073 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3348 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3201 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0074 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7844 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5337 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -54.0237 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.13 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.188 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 67.6306 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2784 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.4035 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -174.9609 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2148 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9697 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5097 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4337 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3213 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8418 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8589 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.104 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4166 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.8765 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4105 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2302 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0568 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6868 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0262 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5155 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.7993 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0371 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1667 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1481 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.614 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4207 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2645 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9733 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9706 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.509 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2175 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.3112 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8315 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.442 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1255 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.3948 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8787 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0097 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5442 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.727 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5395 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0144 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7432 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 106.7165 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -151.7297 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) -0.0008 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) -68.9001 -DE/DX = 0.0 ! ! D63 D(2,7,19,23) 111.6842 -DE/DX = 0.0 ! ! D64 D(8,7,19,21) 25.4333 -DE/DX = 0.0 ! ! D65 D(8,7,19,23) -153.9824 -DE/DX = 0.0 ! ! D66 D(9,7,19,21) 179.0922 -DE/DX = 0.0 ! ! D67 D(9,7,19,23) -0.3235 -DE/DX = 0.0 ! ! D68 D(3,9,20,22) 68.9042 -DE/DX = 0.0 ! ! D69 D(3,9,20,23) -111.6785 -DE/DX = 0.0 ! ! D70 D(7,9,20,22) -179.0924 -DE/DX = 0.0 ! ! D71 D(7,9,20,23) 0.3249 -DE/DX = 0.0 ! ! D72 D(10,9,20,22) -25.4484 -DE/DX = 0.0 ! ! D73 D(10,9,20,23) 153.9689 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0001 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8293 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.8067 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8293 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.364 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8081 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3627 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0013 -DE/DX = 0.0 ! ! D83 D(7,19,23,20) 0.527 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -179.0106 -DE/DX = 0.0 ! ! D85 D(9,20,23,19) -0.5275 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 179.0113 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-123|Freq|RAM1|ZDO|C10H10O3|JD1711|20-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,0.9155042088,-0.6861413008,1.4183840319|C,1. 3071486304,-1.35929755,0.2633631248|C,1.2698324721,1.3545567399,0.2169 489886|C,0.8963742568,0.7107683038,1.3945135202|H,0.479549432,-1.23349 10332,2.2679352055|H,0.4453139118,1.2747011103,2.2251229317|C,-0.36485 52239,-0.7499906304,-0.9652164721|H,0.0124463294,-1.4032982,-1.7559834 241|C,-0.3840539989,0.6581638323,-0.9894038379|H,-0.0245078591,1.29391 31898,-1.8024509468|H,1.0983710302,2.4375589061,0.1032556793|H,1.16537 0443,-2.4498043006,0.1865735345|C,2.3213040985,0.7581704769,-0.6551332 22|H,2.1987305417,1.1213733981,-1.7100769661|H,3.3163580315,1.14615130 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:30:09 2014.