Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7556. 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 22-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Prod uct.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=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 -1.85743 0.13932 -0.02432 C -0.33119 0.13932 -0.02432 C -1.2017 2.54745 -0.02432 C -2.37516 1.57156 -0.02353 H -2.23075 -0.40837 0.87827 H -3.01127 1.75337 0.87996 C 0.1673 0.87122 -1.26738 H -0.18319 0.33177 -2.18397 C -0.35106 2.30324 -1.26776 H -0.96636 2.49256 -2.18403 H -1.58279 3.6017 -0.02428 H 0.04988 -0.91493 -0.02431 C -0.34977 2.30371 1.21833 H 0.50663 3.02512 1.23119 H -0.96373 2.49447 2.1352 C 0.16742 0.87126 1.21866 H 1.28713 0.86331 1.23257 H -0.1839 0.33243 2.1353 O 1.85336 2.26067 -1.44612 C 0.8258 3.29631 -1.28793 O 0.91661 4.18653 -2.12791 C 1.70716 0.86164 -1.28579 O 2.34814 0.13851 -2.04246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(2,7) 1.5262 estimate D2E/DX2 ! ! R5 R(2,12) 1.121 estimate D2E/DX2 ! ! R6 R(2,16) 1.5262 estimate D2E/DX2 ! ! R7 R(3,4) 1.5262 estimate D2E/DX2 ! ! R8 R(3,9) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.121 estimate D2E/DX2 ! ! R10 R(3,13) 1.5262 estimate D2E/DX2 ! ! R11 R(4,6) 1.1198 estimate D2E/DX2 ! ! R12 R(7,8) 1.1198 estimate D2E/DX2 ! ! R13 R(7,9) 1.5229 estimate D2E/DX2 ! ! R14 R(7,22) 1.54 estimate D2E/DX2 ! ! R15 R(9,10) 1.1198 estimate D2E/DX2 ! ! R16 R(9,20) 1.54 estimate D2E/DX2 ! ! R17 R(13,14) 1.1198 estimate D2E/DX2 ! ! R18 R(13,15) 1.1198 estimate D2E/DX2 ! ! R19 R(13,16) 1.523 estimate D2E/DX2 ! ! R20 R(16,17) 1.1198 estimate D2E/DX2 ! ! R21 R(16,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,20) 1.4675 estimate D2E/DX2 ! ! R23 R(19,22) 1.4158 estimate D2E/DX2 ! ! R24 R(20,21) 1.2273 estimate D2E/DX2 ! ! R25 R(22,23) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.474 estimate D2E/DX2 ! ! A3 A(4,1,5) 110.2554 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.0637 estimate D2E/DX2 ! ! A5 A(1,2,12) 109.8732 estimate D2E/DX2 ! ! A6 A(1,2,16) 109.0686 estimate D2E/DX2 ! ! A7 A(7,2,12) 109.8745 estimate D2E/DX2 ! ! A8 A(7,2,16) 109.0639 estimate D2E/DX2 ! ! A9 A(12,2,16) 109.8744 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.0642 estimate D2E/DX2 ! ! A11 A(4,3,11) 109.8742 estimate D2E/DX2 ! ! A12 A(4,3,13) 109.0651 estimate D2E/DX2 ! ! A13 A(9,3,11) 109.8752 estimate D2E/DX2 ! ! A14 A(9,3,13) 109.0672 estimate D2E/DX2 ! ! A15 A(11,3,13) 109.8724 estimate D2E/DX2 ! ! A16 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A17 A(1,4,6) 110.2558 estimate D2E/DX2 ! ! A18 A(3,4,6) 109.4724 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.4757 estimate D2E/DX2 ! ! A20 A(2,7,9) 109.8738 estimate D2E/DX2 ! ! A21 A(2,7,22) 109.4716 estimate D2E/DX2 ! ! A22 A(8,7,9) 110.2569 estimate D2E/DX2 ! ! A23 A(8,7,22) 107.4686 estimate D2E/DX2 ! ! A24 A(9,7,22) 110.2543 estimate D2E/DX2 ! ! A25 A(3,9,7) 109.8742 estimate D2E/DX2 ! ! A26 A(3,9,10) 109.4711 estimate D2E/DX2 ! ! A27 A(3,9,20) 109.4759 estimate D2E/DX2 ! ! A28 A(7,9,10) 110.2551 estimate D2E/DX2 ! ! A29 A(7,9,20) 110.2576 estimate D2E/DX2 ! ! A30 A(10,9,20) 107.4672 estimate D2E/DX2 ! ! A31 A(3,13,14) 109.4719 estimate D2E/DX2 ! ! A32 A(3,13,15) 109.4747 estimate D2E/DX2 ! ! A33 A(3,13,16) 109.8738 estimate D2E/DX2 ! ! A34 A(14,13,15) 107.4666 estimate D2E/DX2 ! ! A35 A(14,13,16) 110.2564 estimate D2E/DX2 ! ! A36 A(15,13,16) 110.2576 estimate D2E/DX2 ! ! A37 A(2,16,13) 109.8743 estimate D2E/DX2 ! ! A38 A(2,16,17) 109.4741 estimate D2E/DX2 ! ! A39 A(2,16,18) 109.4742 estimate D2E/DX2 ! ! A40 A(13,16,17) 110.2578 estimate D2E/DX2 ! ! A41 A(13,16,18) 110.2562 estimate D2E/DX2 ! ! A42 A(17,16,18) 107.4643 estimate D2E/DX2 ! ! A43 A(20,19,22) 127.7983 estimate D2E/DX2 ! ! A44 A(9,20,19) 94.6707 estimate D2E/DX2 ! ! A45 A(9,20,21) 122.2249 estimate D2E/DX2 ! ! A46 A(19,20,21) 112.725 estimate D2E/DX2 ! ! A47 A(7,22,19) 95.6502 estimate D2E/DX2 ! ! A48 A(7,22,23) 122.2249 estimate D2E/DX2 ! ! A49 A(19,22,23) 117.2894 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,12) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 179.2401 estimate D2E/DX2 ! ! D5 D(5,1,2,12) 58.7508 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -61.7415 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -120.693 estimate D2E/DX2 ! ! D9 D(5,1,4,3) 120.8001 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0547 estimate D2E/DX2 ! ! D11 D(1,2,7,8) -61.7407 estimate D2E/DX2 ! ! D12 D(1,2,7,9) 59.4798 estimate D2E/DX2 ! ! D13 D(1,2,7,22) -179.3055 estimate D2E/DX2 ! ! D14 D(12,2,7,8) 58.7478 estimate D2E/DX2 ! ! D15 D(12,2,7,9) 179.9683 estimate D2E/DX2 ! ! D16 D(12,2,7,22) -58.817 estimate D2E/DX2 ! ! D17 D(16,2,7,8) 179.2379 estimate D2E/DX2 ! ! D18 D(16,2,7,9) -59.5415 estimate D2E/DX2 ! ! D19 D(16,2,7,22) 61.6732 estimate D2E/DX2 ! ! D20 D(1,2,16,13) -59.5342 estimate D2E/DX2 ! ! D21 D(1,2,16,17) 179.245 estimate D2E/DX2 ! ! D22 D(1,2,16,18) 61.6849 estimate D2E/DX2 ! ! D23 D(7,2,16,13) 59.4841 estimate D2E/DX2 ! ! D24 D(7,2,16,17) -61.7367 estimate D2E/DX2 ! ! D25 D(7,2,16,18) -179.2968 estimate D2E/DX2 ! ! D26 D(12,2,16,13) 179.9743 estimate D2E/DX2 ! ! D27 D(12,2,16,17) 58.7535 estimate D2E/DX2 ! ! D28 D(12,2,16,18) -58.8066 estimate D2E/DX2 ! ! D29 D(9,3,4,1) 59.4794 estimate D2E/DX2 ! ! D30 D(9,3,4,6) -179.3038 estimate D2E/DX2 ! ! D31 D(11,3,4,1) 179.9705 estimate D2E/DX2 ! ! D32 D(11,3,4,6) -58.8127 estimate D2E/DX2 ! ! D33 D(13,3,4,1) -59.5413 estimate D2E/DX2 ! ! D34 D(13,3,4,6) 61.6755 estimate D2E/DX2 ! ! D35 D(4,3,9,7) -59.5417 estimate D2E/DX2 ! ! D36 D(4,3,9,10) 61.6739 estimate D2E/DX2 ! ! D37 D(4,3,9,20) 179.2366 estimate D2E/DX2 ! ! D38 D(11,3,9,7) 179.9679 estimate D2E/DX2 ! ! D39 D(11,3,9,10) -58.8166 estimate D2E/DX2 ! ! D40 D(11,3,9,20) 58.7461 estimate D2E/DX2 ! ! D41 D(13,3,9,7) 59.4778 estimate D2E/DX2 ! ! D42 D(13,3,9,10) -179.3067 estimate D2E/DX2 ! ! D43 D(13,3,9,20) -61.744 estimate D2E/DX2 ! ! D44 D(4,3,13,14) -179.299 estimate D2E/DX2 ! ! D45 D(4,3,13,15) -61.737 estimate D2E/DX2 ! ! D46 D(4,3,13,16) 59.4837 estimate D2E/DX2 ! ! D47 D(9,3,13,14) 61.6822 estimate D2E/DX2 ! ! D48 D(9,3,13,15) 179.2441 estimate D2E/DX2 ! ! D49 D(9,3,13,16) -59.5352 estimate D2E/DX2 ! ! D50 D(11,3,13,14) -58.8097 estimate D2E/DX2 ! ! D51 D(11,3,13,15) 58.7523 estimate D2E/DX2 ! ! D52 D(11,3,13,16) 179.973 estimate D2E/DX2 ! ! D53 D(2,7,9,3) 0.0517 estimate D2E/DX2 ! ! D54 D(2,7,9,10) -120.692 estimate D2E/DX2 ! ! D55 D(2,7,9,20) 120.8031 estimate D2E/DX2 ! ! D56 D(8,7,9,3) 120.8021 estimate D2E/DX2 ! ! D57 D(8,7,9,10) 0.0584 estimate D2E/DX2 ! ! D58 D(8,7,9,20) -118.4465 estimate D2E/DX2 ! ! D59 D(22,7,9,3) -120.6921 estimate D2E/DX2 ! ! D60 D(22,7,9,10) 118.5642 estimate D2E/DX2 ! ! D61 D(22,7,9,20) 0.0593 estimate D2E/DX2 ! ! D62 D(2,7,22,19) -127.183 estimate D2E/DX2 ! ! D63 D(2,7,22,23) 105.4457 estimate D2E/DX2 ! ! D64 D(8,7,22,19) 114.0012 estimate D2E/DX2 ! ! D65 D(8,7,22,23) -13.3701 estimate D2E/DX2 ! ! D66 D(9,7,22,19) -6.1987 estimate D2E/DX2 ! ! D67 D(9,7,22,23) -133.57 estimate D2E/DX2 ! ! D68 D(3,9,20,19) 126.8758 estimate D2E/DX2 ! ! D69 D(3,9,20,21) -112.4823 estimate D2E/DX2 ! ! D70 D(7,9,20,19) 5.8862 estimate D2E/DX2 ! ! D71 D(7,9,20,21) 126.5281 estimate D2E/DX2 ! ! D72 D(10,9,20,19) -114.3125 estimate D2E/DX2 ! ! D73 D(10,9,20,21) 6.3294 estimate D2E/DX2 ! ! D74 D(3,13,16,2) 0.0447 estimate D2E/DX2 ! ! D75 D(3,13,16,17) 120.794 estimate D2E/DX2 ! ! D76 D(3,13,16,18) -120.7038 estimate D2E/DX2 ! ! D77 D(14,13,16,2) -120.7007 estimate D2E/DX2 ! ! D78 D(14,13,16,17) 0.0487 estimate D2E/DX2 ! ! D79 D(14,13,16,18) 118.5509 estimate D2E/DX2 ! ! D80 D(15,13,16,2) 120.7943 estimate D2E/DX2 ! ! D81 D(15,13,16,17) -118.4563 estimate D2E/DX2 ! ! D82 D(15,13,16,18) 0.0458 estimate D2E/DX2 ! ! D83 D(22,19,20,9) -12.9449 estimate D2E/DX2 ! ! D84 D(22,19,20,21) -140.8437 estimate D2E/DX2 ! ! D85 D(20,19,22,7) 12.9982 estimate D2E/DX2 ! ! D86 D(20,19,22,23) 143.8418 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857426 0.139319 -0.024315 2 6 0 -0.331193 0.139319 -0.024315 3 6 0 -1.201699 2.547450 -0.024315 4 6 0 -2.375164 1.571561 -0.023534 5 1 0 -2.230750 -0.408365 0.878272 6 1 0 -3.011275 1.753370 0.879963 7 6 0 0.167304 0.871224 -1.267379 8 1 0 -0.183193 0.331771 -2.183966 9 6 0 -0.351060 2.303237 -1.267761 10 1 0 -0.966364 2.492563 -2.184033 11 1 0 -1.582787 3.601705 -0.024283 12 1 0 0.049883 -0.914932 -0.024313 13 6 0 -0.349768 2.303706 1.218333 14 1 0 0.506625 3.025119 1.231189 15 1 0 -0.963730 2.494466 2.135203 16 6 0 0.167423 0.871264 1.218660 17 1 0 1.287133 0.863313 1.232575 18 1 0 -0.183900 0.332426 2.135297 19 8 0 1.853356 2.260669 -1.446120 20 6 0 0.825802 3.296307 -1.287933 21 8 0 0.916615 4.186526 -2.127915 22 6 0 1.707164 0.861639 -1.285788 23 8 0 2.348136 0.138510 -2.042456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 2.739377 2.173254 3.257404 3.318024 3.757338 9 C 2.915105 2.495815 1.526232 2.486051 3.935921 10 H 3.316041 3.256621 2.173195 2.738744 4.403608 11 H 3.473261 3.681658 1.121018 2.179300 4.161144 12 H 2.179283 1.121010 3.681650 3.473255 2.504507 13 C 2.915781 2.495815 1.526228 2.486061 3.317991 14 H 3.936098 3.256696 2.173207 3.462928 4.405291 15 H 3.317970 3.257351 2.173236 2.739351 3.407586 16 C 2.486110 1.526220 2.495813 2.915169 2.739443 17 H 3.462974 2.173228 3.257357 3.935968 3.757419 18 H 2.738960 2.173226 3.256712 3.316270 2.513658 19 O 4.504616 3.360642 3.381884 4.514311 5.404301 20 C 4.331630 3.591927 2.503653 3.849628 5.268733 21 O 5.338569 4.728852 3.405724 4.701305 6.328988 22 C 3.849592 2.503589 3.590927 4.331591 4.669393 23 O 4.664724 3.354355 4.741014 5.332846 5.458564 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.405298 1.119817 0.000000 9 C 3.462920 1.522945 2.180433 0.000000 10 H 3.757145 2.180412 2.298343 1.119820 0.000000 11 H 2.504911 3.473274 4.161197 2.179314 2.504934 12 H 4.160317 2.179301 2.504535 3.473259 4.160309 13 C 2.738792 2.915156 3.935977 2.486094 3.462940 14 H 3.757170 3.316209 4.403777 2.738884 3.757267 15 H 2.513422 3.935952 4.893027 3.462961 4.319237 16 C 3.316165 2.486039 3.462925 2.915761 3.936039 17 H 4.403731 2.739316 3.757279 3.317942 4.405214 18 H 3.404261 3.462925 4.319263 3.936095 4.892346 19 O 5.415963 2.192095 2.900448 2.212030 2.923887 20 C 4.669431 2.512980 3.257211 1.540000 2.158903 21 O 5.513247 3.506169 4.008972 2.427683 2.533431 22 C 5.267763 1.540000 2.158920 2.512930 3.257992 23 O 6.314396 2.427683 2.542637 3.545681 4.067864 11 12 13 14 15 11 H 0.000000 12 H 4.802668 0.000000 13 C 2.179273 3.473258 0.000000 14 H 2.504856 4.160397 1.119826 0.000000 15 H 2.504514 4.161119 1.119817 1.805762 0.000000 16 C 3.473248 2.179287 1.522950 2.180437 2.180446 17 H 4.161120 2.504538 2.180454 2.298391 2.922633 18 H 4.160391 2.504890 2.180431 2.923154 2.298380 19 O 3.953110 3.918992 3.457589 3.092904 4.562512 20 C 2.737039 4.464675 2.940849 2.553702 3.945026 21 O 3.318779 5.585807 4.043033 3.577784 4.957110 22 C 4.463534 2.737536 3.546991 3.529464 4.637130 23 O 5.614169 3.234905 4.753894 4.737133 5.828535 16 17 18 19 20 16 C 0.000000 17 H 1.119825 0.000000 18 H 1.119820 1.805737 0.000000 19 O 3.445848 3.073861 4.549185 0.000000 20 C 3.549268 3.533447 4.639245 1.467459 0.000000 21 O 4.769886 4.740667 5.851512 2.247500 1.227317 22 C 2.939924 2.553151 3.944618 1.415756 2.589288 23 O 3.990904 3.518081 4.889012 2.259199 3.585873 21 22 23 21 O 0.000000 22 C 3.519805 0.000000 23 O 4.294530 1.227317 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255218 0.758671 -0.963226 2 6 0 1.102095 1.276960 -0.108200 3 6 0 1.119472 -1.283529 -0.086543 4 6 0 2.266023 -0.764179 -0.949721 5 1 0 3.223302 1.156780 -0.565337 6 1 0 3.239224 -1.141396 -0.544031 7 6 0 -0.213395 0.744407 -0.669684 8 1 0 -0.353919 1.122811 -1.714219 9 6 0 -0.202753 -0.778453 -0.657510 10 1 0 -0.336799 -1.175396 -1.696002 11 1 0 1.127091 -2.404481 -0.077030 12 1 0 1.094504 2.397905 -0.117692 13 6 0 1.284614 -0.751513 1.334393 14 1 0 0.453452 -1.139051 1.977040 15 1 0 2.246708 -1.129482 1.765095 16 6 0 1.274940 0.771351 1.321427 17 1 0 0.439404 1.159220 1.958173 18 1 0 2.232461 1.168764 1.744764 19 8 0 -1.963737 0.008242 0.425599 20 6 0 -1.368049 -1.313018 0.195675 21 8 0 -2.176283 -2.128545 -0.237894 22 6 0 -1.385288 1.276139 0.176205 23 8 0 -2.130317 2.165716 -0.223661 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2894553 0.8677352 0.6540911 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 473.0230399285 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) = 0.694053627875E-01 A.U. after 17 cycles NFock= 16 Conv=0.51D-08 -V/T= 1.0015 ********************************************************************** 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 -- -1.57629 -1.46110 -1.45138 -1.34892 -1.21717 Alpha occ. eigenvalues -- -1.19287 -1.13898 -0.98753 -0.87410 -0.86718 Alpha occ. eigenvalues -- -0.82491 -0.79719 -0.68092 -0.67451 -0.66347 Alpha occ. eigenvalues -- -0.63842 -0.63313 -0.58239 -0.56692 -0.56269 Alpha occ. eigenvalues -- -0.55982 -0.54893 -0.51638 -0.50873 -0.50773 Alpha occ. eigenvalues -- -0.49932 -0.48264 -0.45831 -0.45129 -0.43709 Alpha occ. eigenvalues -- -0.43525 -0.41501 -0.40628 -0.34996 Alpha virt. eigenvalues -- -0.03886 -0.03637 -0.01995 0.06200 0.09068 Alpha virt. eigenvalues -- 0.09537 0.09731 0.10320 0.11180 0.11778 Alpha virt. eigenvalues -- 0.11957 0.12369 0.12607 0.12953 0.13256 Alpha virt. eigenvalues -- 0.13744 0.14324 0.14429 0.14832 0.14884 Alpha virt. eigenvalues -- 0.15539 0.15668 0.15890 0.16755 0.17026 Alpha virt. eigenvalues -- 0.20373 0.21470 0.22102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.164986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087977 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.089897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.171260 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857328 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857077 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 O 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 C 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 4.131646 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846029 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.103422 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.844804 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.885060 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882442 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 O 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 C 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 4.165973 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900285 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.906504 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.165882 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.898731 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.906850 19 O 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 C 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 O 6.396830 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.646354 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.211749 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.642660 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.236252 Mulliken charges: 1 1 C -0.164986 2 C -0.087977 3 C -0.089897 4 C -0.171260 5 H 0.142672 6 H 0.142923 7 C -0.131646 8 H 0.153971 9 C -0.103422 10 H 0.155196 11 H 0.114940 12 H 0.117558 13 C -0.165973 14 H 0.099715 15 H 0.093496 16 C -0.165882 17 H 0.101269 18 H 0.093150 19 O -0.396830 20 C 0.353646 21 O -0.211749 22 C 0.357340 23 O -0.236252 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022313 2 C 0.029581 3 C 0.025042 4 C -0.028338 7 C 0.022324 9 C 0.051775 13 C 0.027238 16 C 0.028537 19 O -0.396830 20 C 0.353646 21 O -0.211749 22 C 0.357340 23 O -0.236252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2777 Y= -0.4253 Z= 1.4260 Tot= 5.4835 N-N= 4.730230399285D+02 E-N=-8.482672642048D+02 KE=-4.700636934916D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007402796 0.151406059 0.058731542 2 6 -0.027663852 -0.015560931 -0.026407589 3 6 -0.031142437 -0.005309619 -0.025796840 4 6 0.090861605 -0.121169526 0.057814674 5 1 -0.014560165 -0.015212694 -0.031202790 6 1 -0.020737885 0.002461054 -0.031151675 7 6 -0.010884443 -0.041669727 0.036948517 8 1 0.000737612 -0.000775122 -0.002978328 9 6 -0.033395051 0.026121554 0.039294787 10 1 0.000443979 0.001931719 -0.003274173 11 1 0.000042088 0.000924054 -0.000440940 12 1 0.000797885 -0.000617983 -0.000600383 13 6 -0.001925487 -0.006153450 0.005318226 14 1 0.000072379 0.000953990 -0.000949490 15 1 -0.000084558 0.000371229 0.000141530 16 6 -0.005570668 0.003472109 0.005352284 17 1 0.000629691 -0.000714118 -0.000970211 18 1 0.000174750 -0.000301908 0.000175756 19 8 0.100135194 0.046024624 0.010412292 20 6 -0.004739910 -0.116405441 -0.090548295 21 8 0.021208021 0.010721513 0.043044944 22 6 -0.081187486 0.072019536 -0.079840178 23 8 0.024191534 0.007483079 0.036926339 ------------------------------------------------------------------- Cartesian Forces: Max 0.151406059 RMS 0.042089472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110860406 RMS 0.019348413 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00417 0.00663 0.00815 0.00829 0.02057 Eigenvalues --- 0.02206 0.02449 0.02854 0.03220 0.03434 Eigenvalues --- 0.03936 0.04164 0.04572 0.04687 0.04806 Eigenvalues --- 0.04944 0.05081 0.05157 0.05272 0.05435 Eigenvalues --- 0.05611 0.06288 0.07636 0.07900 0.07901 Eigenvalues --- 0.08049 0.08136 0.08388 0.09040 0.09279 Eigenvalues --- 0.10139 0.11191 0.12633 0.14789 0.16255 Eigenvalues --- 0.16582 0.19066 0.22588 0.24668 0.25611 Eigenvalues --- 0.26222 0.27462 0.27901 0.28032 0.28162 Eigenvalues --- 0.29447 0.29774 0.29836 0.29932 0.31461 Eigenvalues --- 0.31462 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.34358 Eigenvalues --- 0.41086 0.92213 0.92213 RFO step: Lambda=-1.72239808D-01 EMin= 4.16916311D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03301481 RMS(Int)= 0.00215169 Iteration 2 RMS(Cart)= 0.00200968 RMS(Int)= 0.00141730 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.00141729 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.01572 0.00000 -0.02208 -0.02194 2.86222 R2 2.87795 -0.11086 0.00000 -0.14005 -0.13961 2.73834 R3 2.11615 -0.01286 0.00000 -0.01455 -0.01455 2.10160 R4 2.88417 0.00373 0.00000 0.00551 0.00530 2.88946 R5 2.11840 0.00085 0.00000 0.00097 0.00097 2.11937 R6 2.88414 -0.00003 0.00000 0.00255 0.00260 2.88674 R7 2.88416 -0.01569 0.00000 -0.02210 -0.02192 2.86223 R8 2.88416 0.00426 0.00000 0.00596 0.00581 2.88997 R9 2.11842 0.00085 0.00000 0.00097 0.00097 2.11939 R10 2.88415 -0.00010 0.00000 0.00249 0.00251 2.88667 R11 2.11615 -0.01295 0.00000 -0.01466 -0.01466 2.10149 R12 2.11615 0.00258 0.00000 0.00292 0.00292 2.11907 R13 2.87795 -0.02388 0.00000 -0.01610 -0.01750 2.86045 R14 2.91018 0.01452 0.00000 0.02094 0.02043 2.93061 R15 2.11615 0.00276 0.00000 0.00313 0.00313 2.11928 R16 2.91018 0.01171 0.00000 0.01700 0.01697 2.92715 R17 2.11617 0.00066 0.00000 0.00075 0.00075 2.11691 R18 2.11615 0.00023 0.00000 0.00026 0.00026 2.11640 R19 2.87796 -0.01004 0.00000 -0.00412 -0.00402 2.87393 R20 2.11616 0.00062 0.00000 0.00070 0.00070 2.11687 R21 2.11615 0.00023 0.00000 0.00027 0.00027 2.11642 R22 2.77310 -0.02950 0.00000 -0.03772 -0.03685 2.73624 R23 2.67539 -0.01629 0.00000 -0.02094 -0.02032 2.65507 R24 2.31929 -0.02011 0.00000 -0.01015 -0.01015 2.30914 R25 2.31929 -0.01454 0.00000 -0.00734 -0.00734 2.31195 A1 1.91767 0.01416 0.00000 0.02118 0.02118 1.93885 A2 1.91068 0.01592 0.00000 0.04085 0.03992 1.95060 A3 1.92432 -0.00099 0.00000 0.00929 0.00769 1.93201 A4 1.90352 -0.00707 0.00000 -0.00414 -0.00403 1.89949 A5 1.91765 0.01323 0.00000 0.01788 0.01789 1.93554 A6 1.90361 -0.01355 0.00000 -0.02252 -0.02250 1.88110 A7 1.91767 -0.00595 0.00000 -0.00937 -0.00938 1.90829 A8 1.90352 0.01706 0.00000 0.01758 0.01748 1.92100 A9 1.91767 -0.00377 0.00000 0.00043 0.00057 1.91824 A10 1.90353 -0.00718 0.00000 -0.00444 -0.00432 1.89921 A11 1.91767 0.01315 0.00000 0.01767 0.01767 1.93534 A12 1.90355 -0.01346 0.00000 -0.02226 -0.02227 1.88128 A13 1.91768 -0.00590 0.00000 -0.00915 -0.00919 1.90850 A14 1.90358 0.01715 0.00000 0.01767 0.01759 1.92117 A15 1.91763 -0.00380 0.00000 0.00038 0.00052 1.91816 A16 1.91766 0.01419 0.00000 0.02109 0.02115 1.93880 A17 1.92433 -0.00103 0.00000 0.00920 0.00761 1.93194 A18 1.91065 0.01575 0.00000 0.04048 0.03955 1.95020 A19 1.91071 -0.00723 0.00000 -0.00859 -0.00861 1.90210 A20 1.91766 -0.00414 0.00000 -0.00515 -0.00491 1.91275 A21 1.91064 0.02649 0.00000 0.03632 0.03635 1.94699 A22 1.92435 0.00524 0.00000 0.00719 0.00684 1.93118 A23 1.87568 0.00407 0.00000 0.00775 0.00749 1.88317 A24 1.92430 -0.02399 0.00000 -0.03685 -0.03662 1.88768 A25 1.91767 -0.00452 0.00000 -0.00525 -0.00513 1.91254 A26 1.91063 -0.00717 0.00000 -0.00853 -0.00850 1.90213 A27 1.91071 0.02681 0.00000 0.03629 0.03636 1.94708 A28 1.92431 0.00575 0.00000 0.00816 0.00777 1.93208 A29 1.92436 -0.02362 0.00000 -0.03648 -0.03602 1.88834 A30 1.87566 0.00318 0.00000 0.00645 0.00607 1.88173 A31 1.91065 0.00095 0.00000 0.00011 0.00014 1.91079 A32 1.91069 0.00213 0.00000 0.00211 0.00216 1.91286 A33 1.91766 -0.00642 0.00000 -0.00707 -0.00720 1.91046 A34 1.87565 -0.00096 0.00000 -0.00041 -0.00043 1.87521 A35 1.92434 0.00319 0.00000 0.00433 0.00439 1.92873 A36 1.92436 0.00128 0.00000 0.00111 0.00111 1.92547 A37 1.91767 -0.00632 0.00000 -0.00695 -0.00706 1.91061 A38 1.91068 0.00092 0.00000 0.00000 0.00005 1.91073 A39 1.91069 0.00211 0.00000 0.00218 0.00220 1.91288 A40 1.92436 0.00313 0.00000 0.00429 0.00432 1.92868 A41 1.92433 0.00127 0.00000 0.00106 0.00109 1.92542 A42 1.87561 -0.00095 0.00000 -0.00040 -0.00042 1.87518 A43 2.23050 -0.08648 0.00000 -0.12555 -0.12235 2.10815 A44 1.65232 0.07098 0.00000 0.10750 0.10461 1.75692 A45 2.13323 0.04251 0.00000 0.08144 0.07783 2.21106 A46 1.96742 -0.03606 0.00000 -0.03096 -0.03976 1.92766 A47 1.66941 0.06997 0.00000 0.10651 0.10338 1.77279 A48 2.13323 0.03446 0.00000 0.06780 0.06482 2.19804 A49 2.04709 -0.04017 0.00000 -0.03877 -0.04635 2.00074 D1 -1.03920 -0.00096 0.00000 0.00411 0.00447 -1.03473 D2 3.14105 0.00262 0.00000 0.00722 0.00756 -3.13458 D3 1.03806 0.00758 0.00000 0.00974 0.01015 1.04820 D4 3.12833 -0.01884 0.00000 -0.04680 -0.04721 3.08112 D5 1.02539 -0.01525 0.00000 -0.04369 -0.04412 0.98127 D6 -1.07759 -0.01030 0.00000 -0.04117 -0.04154 -1.11913 D7 0.00091 -0.00010 0.00000 -0.00026 -0.00026 0.00065 D8 -2.10649 -0.02817 0.00000 -0.07007 -0.07010 -2.17659 D9 2.10836 0.02819 0.00000 0.07012 0.07014 2.17850 D10 0.00095 0.00012 0.00000 0.00031 0.00030 0.00126 D11 -1.07758 -0.00964 0.00000 -0.02051 -0.02045 -1.09803 D12 1.03812 -0.01038 0.00000 -0.02034 -0.02052 1.01760 D13 -3.12947 -0.02581 0.00000 -0.04607 -0.04607 3.10764 D14 1.02534 -0.00145 0.00000 -0.00689 -0.00678 1.01857 D15 3.14104 -0.00219 0.00000 -0.00673 -0.00685 3.13419 D16 -1.02655 -0.01762 0.00000 -0.03245 -0.03240 -1.05895 D17 3.12829 0.00089 0.00000 -0.00116 -0.00101 3.12728 D18 -1.03920 0.00015 0.00000 -0.00099 -0.00108 -1.04028 D19 1.07640 -0.01528 0.00000 -0.02672 -0.02664 1.04976 D20 -1.03907 0.00505 0.00000 0.00764 0.00774 -1.03133 D21 3.12841 0.00459 0.00000 0.00673 0.00682 3.13523 D22 1.07660 0.00397 0.00000 0.00594 0.00602 1.08262 D23 1.03819 -0.00145 0.00000 -0.00027 -0.00032 1.03787 D24 -1.07751 -0.00191 0.00000 -0.00117 -0.00124 -1.07875 D25 -3.12932 -0.00253 0.00000 -0.00196 -0.00204 -3.13136 D26 3.14114 -0.00044 0.00000 -0.00055 -0.00055 3.14060 D27 1.02544 -0.00090 0.00000 -0.00146 -0.00146 1.02398 D28 -1.02637 -0.00152 0.00000 -0.00225 -0.00226 -1.02863 D29 1.03811 0.00114 0.00000 -0.00371 -0.00406 1.03406 D30 -3.12944 0.01888 0.00000 0.04680 0.04722 -3.08222 D31 3.14108 -0.00250 0.00000 -0.00687 -0.00722 3.13386 D32 -1.02647 0.01523 0.00000 0.04364 0.04406 -0.98241 D33 -1.03919 -0.00749 0.00000 -0.00942 -0.00984 -1.04903 D34 1.07644 0.01025 0.00000 0.04109 0.04144 1.11788 D35 -1.03920 0.01023 0.00000 0.01981 0.02006 -1.01913 D36 1.07641 0.00993 0.00000 0.02114 0.02107 1.09748 D37 3.12827 0.02523 0.00000 0.04515 0.04501 -3.10991 D38 3.14103 0.00219 0.00000 0.00650 0.00671 -3.13544 D39 -1.02654 0.00189 0.00000 0.00784 0.00772 -1.01883 D40 1.02531 0.01719 0.00000 0.03184 0.03165 1.05697 D41 1.03808 -0.00020 0.00000 0.00065 0.00081 1.03889 D42 -3.12949 -0.00050 0.00000 0.00198 0.00181 -3.12768 D43 -1.07764 0.01480 0.00000 0.02598 0.02575 -1.05189 D44 -3.12936 -0.00462 0.00000 -0.00680 -0.00689 -3.13625 D45 -1.07751 -0.00399 0.00000 -0.00600 -0.00607 -1.08358 D46 1.03819 -0.00511 0.00000 -0.00776 -0.00787 1.03032 D47 1.07656 0.00191 0.00000 0.00127 0.00131 1.07786 D48 3.12840 0.00254 0.00000 0.00207 0.00213 3.13053 D49 -1.03909 0.00142 0.00000 0.00031 0.00033 -1.03876 D50 -1.02642 0.00080 0.00000 0.00126 0.00125 -1.02518 D51 1.02542 0.00143 0.00000 0.00206 0.00207 1.02749 D52 3.14112 0.00031 0.00000 0.00031 0.00027 3.14139 D53 0.00090 0.00008 0.00000 0.00027 0.00024 0.00115 D54 -2.10647 0.00822 0.00000 0.00905 0.00917 -2.09730 D55 2.10841 0.01539 0.00000 0.01866 0.01912 2.12753 D56 2.10839 -0.00822 0.00000 -0.00912 -0.00926 2.09913 D57 0.00102 -0.00008 0.00000 -0.00035 -0.00033 0.00069 D58 -2.06728 0.00709 0.00000 0.00926 0.00962 -2.05767 D59 -2.10647 -0.01483 0.00000 -0.01797 -0.01839 -2.12486 D60 2.06934 -0.00669 0.00000 -0.00919 -0.00946 2.05988 D61 0.00104 0.00047 0.00000 0.00042 0.00049 0.00153 D62 -2.21976 0.01370 0.00000 0.03312 0.03669 -2.18307 D63 1.84037 -0.01461 0.00000 -0.04900 -0.05059 1.78978 D64 1.98970 0.00533 0.00000 0.01881 0.02168 2.01137 D65 -0.23335 -0.02298 0.00000 -0.06330 -0.06561 -0.29896 D66 -0.10819 0.01038 0.00000 0.02670 0.02990 -0.07829 D67 -2.33124 -0.01792 0.00000 -0.05541 -0.05739 -2.38862 D68 2.21440 -0.01373 0.00000 -0.03231 -0.03601 2.17839 D69 -1.96319 0.01578 0.00000 0.05044 0.05228 -1.91091 D70 0.10273 -0.01038 0.00000 -0.02599 -0.02934 0.07339 D71 2.20833 0.01913 0.00000 0.05676 0.05895 2.26728 D72 -1.99513 -0.00563 0.00000 -0.01870 -0.02177 -2.01690 D73 0.11047 0.02388 0.00000 0.06404 0.06652 0.17699 D74 0.00078 0.00000 0.00000 0.00007 0.00006 0.00084 D75 2.10825 -0.00093 0.00000 -0.00166 -0.00168 2.10657 D76 -2.10668 0.00064 0.00000 0.00116 0.00117 -2.10551 D77 -2.10662 0.00092 0.00000 0.00172 0.00172 -2.10491 D78 0.00085 -0.00001 0.00000 -0.00001 -0.00002 0.00083 D79 2.06910 0.00155 0.00000 0.00281 0.00283 2.07194 D80 2.10826 -0.00066 0.00000 -0.00115 -0.00118 2.10708 D81 -2.06745 -0.00159 0.00000 -0.00288 -0.00291 -2.07037 D82 0.00080 -0.00003 0.00000 -0.00006 -0.00006 0.00074 D83 -0.22593 0.04111 0.00000 0.08395 0.08036 -0.14557 D84 -2.45819 -0.03517 0.00000 -0.06163 -0.06052 -2.51871 D85 0.22686 -0.04070 0.00000 -0.08352 -0.07998 0.14688 D86 2.51051 0.03340 0.00000 0.06159 0.05975 2.57027 Item Value Threshold Converged? Maximum Force 0.110860 0.000450 NO RMS Force 0.019348 0.000300 NO Maximum Displacement 0.160727 0.001800 NO RMS Displacement 0.033373 0.001200 NO Predicted change in Energy=-8.318063D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.857031 0.178884 0.008657 2 6 0 -0.342982 0.146248 -0.017313 3 6 0 -1.205341 2.534237 -0.017813 4 6 0 -2.349221 1.541804 0.008899 5 1 0 -2.266858 -0.387150 0.873790 6 1 0 -3.024976 1.715394 0.874871 7 6 0 0.144759 0.867039 -1.274502 8 1 0 -0.222055 0.313251 -2.177950 9 6 0 -0.370080 2.290481 -1.275468 10 1 0 -1.006684 2.481168 -2.178839 11 1 0 -1.590056 3.587691 -0.025651 12 1 0 0.034330 -0.909873 -0.024779 13 6 0 -0.355314 2.300330 1.229654 14 1 0 0.498475 3.025454 1.241294 15 1 0 -0.971121 2.492110 2.145237 16 6 0 0.160641 0.869706 1.230291 17 1 0 1.280688 0.856518 1.243135 18 1 0 -0.191924 0.329549 2.145846 19 8 0 1.928700 2.291409 -1.479507 20 6 0 0.847766 3.245218 -1.343827 21 8 0 1.001668 4.177814 -2.118248 22 6 0 1.693493 0.913269 -1.340092 23 8 0 2.404257 0.201614 -2.036619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514623 0.000000 3 C 2.443990 2.538929 0.000000 4 C 1.449070 2.444025 1.514628 0.000000 5 H 1.112119 2.186293 3.233617 2.115581 0.000000 6 H 2.115487 3.232848 2.185969 1.112063 2.235047 7 C 2.475321 1.529037 2.486279 2.884851 3.464686 8 H 2.733578 2.170452 3.250511 3.288843 3.739639 9 C 2.884240 2.486247 1.529305 2.475301 3.922599 10 H 3.287664 3.250314 2.170786 2.733315 4.374224 11 H 3.419418 3.660437 1.121531 2.182471 4.131152 12 H 2.182603 1.121522 3.660428 3.419528 2.525101 13 C 2.871675 2.489006 1.527558 2.457900 3.317106 14 H 3.894966 3.252994 2.174772 3.439387 4.407720 15 H 3.271212 3.251808 2.176103 2.714071 3.403771 16 C 2.457768 1.527595 2.488843 2.871049 2.756725 17 H 3.439244 2.174746 3.253470 3.894765 3.777328 18 H 2.713459 2.176161 3.251013 3.269562 2.537151 19 O 4.583574 3.449677 3.466660 4.591065 5.505942 20 C 4.306686 3.575072 2.545399 3.866810 5.273785 21 O 5.356055 4.740838 3.461800 4.764637 6.361954 22 C 3.868418 2.546624 3.574800 4.307942 4.719824 23 O 4.726758 3.409983 4.748253 5.345635 5.535020 6 7 8 9 10 6 H 0.000000 7 C 3.922592 0.000000 8 H 4.375167 1.121362 0.000000 9 C 3.464557 1.513686 2.178491 0.000000 10 H 3.739660 2.179233 2.305539 1.121474 0.000000 11 H 2.524962 3.459936 4.150395 2.175578 2.490167 12 H 4.130467 2.175183 2.489560 3.459774 4.150041 13 C 2.755925 2.928342 3.946898 2.505184 3.474882 14 H 3.776934 3.333631 4.423396 2.762003 3.776116 15 H 2.536818 3.947234 4.898824 3.478955 4.324236 16 C 3.315068 2.504845 3.474508 2.929009 3.947357 17 H 4.405908 2.762053 3.775870 3.335362 4.425094 18 H 3.400313 3.478654 4.323932 3.947453 4.898591 19 O 5.514871 2.292008 3.004443 2.307818 3.023500 20 C 4.718169 2.480878 3.230589 1.548982 2.172556 21 O 5.588930 3.522418 4.054123 2.480725 2.629782 22 C 5.273842 1.550811 2.175167 2.481777 3.233072 23 O 6.343885 2.475671 2.632480 3.555230 4.105010 11 12 13 14 15 11 H 0.000000 12 H 4.781916 0.000000 13 C 2.181211 3.468548 0.000000 14 H 2.506636 4.159948 1.120221 0.000000 15 H 2.509210 4.158533 1.119952 1.805901 0.000000 16 C 3.468397 2.181297 1.520820 2.182087 2.179497 17 H 4.160564 2.506223 2.182034 2.305676 2.925678 18 H 4.157603 2.509775 2.179468 2.926221 2.298656 19 O 4.021901 3.994131 3.543494 3.160241 4.646290 20 C 2.792464 4.434676 2.993830 2.617853 4.006132 21 O 3.382934 5.585957 4.071215 3.587152 4.991072 22 C 4.434183 2.794050 3.567231 3.543013 4.662662 23 O 5.609282 3.301433 4.763232 4.727662 5.841872 16 17 18 19 20 16 C 0.000000 17 H 1.120198 0.000000 18 H 1.119961 1.805871 0.000000 19 O 3.534159 3.145093 4.635637 0.000000 20 C 3.569494 3.547630 4.664751 1.447956 0.000000 21 O 4.781592 4.733683 5.866541 2.196794 1.221945 22 C 2.993059 2.616618 4.005906 1.405001 2.480575 23 O 4.019062 3.528186 4.924382 2.214446 3.488000 21 22 23 21 O 0.000000 22 C 3.426573 0.000000 23 O 4.217118 1.223434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.282091 0.719664 -0.927011 2 6 0 1.128995 1.265463 -0.110582 3 6 0 1.142226 -1.273342 -0.089322 4 6 0 2.289963 -0.729330 -0.914458 5 1 0 3.259437 1.121037 -0.579875 6 1 0 3.271114 -1.113885 -0.559289 7 6 0 -0.182385 0.741172 -0.696549 8 1 0 -0.294684 1.127941 -1.743091 9 6 0 -0.174290 -0.772447 -0.684859 10 1 0 -0.281612 -1.177491 -1.725112 11 1 0 1.146770 -2.394864 -0.088451 12 1 0 1.121651 2.386819 -0.128430 13 6 0 1.304555 -0.751563 1.337152 14 1 0 0.470887 -1.142605 1.975102 15 1 0 2.265007 -1.132318 1.769413 16 6 0 1.297343 0.769186 1.324310 17 1 0 0.460485 1.162971 1.956326 18 1 0 2.254447 1.166226 1.749307 19 8 0 -2.036633 0.007126 0.433159 20 6 0 -1.392752 -1.256256 0.140140 21 8 0 -2.220424 -2.088489 -0.199711 22 6 0 -1.406467 1.224228 0.123997 23 8 0 -2.169091 2.128303 -0.188799 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3303547 0.8435840 0.6484123 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 472.7003274821 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.001445 0.000485 Ang= -0.17 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) = -0.898900796699E-02 A.U. after 14 cycles NFock= 13 Conv=0.93D-08 -V/T= 0.9998 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 -0.003657604 0.107662127 0.050487316 2 6 -0.012868715 -0.019736116 -0.025208239 3 6 -0.022575571 0.007204859 -0.024878391 4 6 0.065863697 -0.085165591 0.049945797 5 1 -0.012088544 -0.020072718 -0.026820386 6 1 -0.022066348 0.007767413 -0.026754295 7 6 0.012311475 -0.032418412 0.028918962 8 1 0.002688080 -0.000793261 -0.002052742 9 6 -0.011340433 0.034243598 0.031032243 10 1 0.001796780 0.002835458 -0.002291296 11 1 -0.000314470 0.000419309 -0.000002682 12 1 0.000150967 -0.000488434 -0.000103563 13 6 0.000914950 -0.002687324 0.003686332 14 1 -0.000084613 0.000470325 -0.000884494 15 1 -0.000196811 0.000495003 -0.000227306 16 6 -0.001115055 0.002603059 0.003749100 17 1 0.000238564 -0.000442266 -0.000904337 18 1 0.000168483 -0.000477025 -0.000206270 19 8 0.049425367 0.028080118 0.023842269 20 6 -0.002314010 -0.100238609 -0.075376988 21 8 0.006834127 0.018690546 0.032054958 22 6 -0.068640793 0.056520837 -0.067297577 23 8 0.016870477 -0.004472897 0.029291588 ------------------------------------------------------------------- Cartesian Forces: Max 0.107662127 RMS 0.032320036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065980571 RMS 0.012203121 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.84D-02 DEPred=-8.32D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2224D+00 Trust test= 9.42D-01 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00655 0.00751 0.00791 0.01890 Eigenvalues --- 0.02072 0.02123 0.02843 0.02874 0.03389 Eigenvalues --- 0.03480 0.03941 0.04568 0.04594 0.04628 Eigenvalues --- 0.04949 0.05011 0.05156 0.05282 0.05457 Eigenvalues --- 0.05463 0.06205 0.07659 0.07837 0.07838 Eigenvalues --- 0.07937 0.08046 0.08651 0.09050 0.09323 Eigenvalues --- 0.10105 0.11422 0.12695 0.15960 0.17443 Eigenvalues --- 0.18693 0.19077 0.22716 0.24684 0.25566 Eigenvalues --- 0.25916 0.27436 0.27836 0.27901 0.27942 Eigenvalues --- 0.29620 0.29767 0.29847 0.31461 0.31461 Eigenvalues --- 0.31534 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.34105 0.39602 Eigenvalues --- 0.41117 0.92213 0.92722 RFO step: Lambda=-5.43602718D-02 EMin= 4.12550682D-03 Quartic linear search produced a step of 1.53060. Iteration 1 RMS(Cart)= 0.05295973 RMS(Int)= 0.01806267 Iteration 2 RMS(Cart)= 0.01447709 RMS(Int)= 0.00870767 Iteration 3 RMS(Cart)= 0.00050112 RMS(Int)= 0.00869231 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00869231 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00869231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86222 -0.00575 -0.03358 0.02177 -0.01003 2.85220 R2 2.73834 -0.06598 -0.21369 0.00005 -0.20892 2.52943 R3 2.10160 -0.00619 -0.02227 0.01018 -0.01209 2.08951 R4 2.88946 -0.00020 0.00811 -0.01441 -0.00777 2.88169 R5 2.11937 0.00051 0.00148 -0.00004 0.00144 2.12081 R6 2.88674 0.00232 0.00398 0.01753 0.02141 2.90814 R7 2.86223 -0.00565 -0.03356 0.02203 -0.00948 2.85275 R8 2.88997 0.00040 0.00889 -0.01387 -0.00635 2.88362 R9 2.11939 0.00050 0.00148 -0.00011 0.00137 2.12076 R10 2.88667 0.00230 0.00385 0.01749 0.02105 2.90771 R11 2.10149 -0.00621 -0.02244 0.01043 -0.01201 2.08949 R12 2.11907 0.00117 0.00447 -0.00252 0.00194 2.12101 R13 2.86045 -0.00919 -0.02678 0.04546 0.01146 2.87191 R14 2.93061 -0.01003 0.03127 -0.12381 -0.09526 2.83535 R15 2.11928 0.00131 0.00478 -0.00233 0.00246 2.12173 R16 2.92715 -0.01028 0.02598 -0.12015 -0.09308 2.83407 R17 2.11691 0.00023 0.00114 -0.00107 0.00008 2.11699 R18 2.11640 0.00001 0.00039 -0.00082 -0.00042 2.11598 R19 2.87393 -0.00124 -0.00616 0.03796 0.03121 2.90515 R20 2.11687 0.00023 0.00108 -0.00091 0.00017 2.11703 R21 2.11642 0.00001 0.00041 -0.00084 -0.00044 2.11598 R22 2.73624 -0.02295 -0.05641 -0.03502 -0.08774 2.64850 R23 2.65507 -0.01037 -0.03111 -0.00583 -0.03553 2.61954 R24 2.30914 -0.00519 -0.01554 0.01612 0.00058 2.30972 R25 2.31195 -0.00427 -0.01123 0.01041 -0.00082 2.31113 A1 1.93885 0.00948 0.03242 0.01790 0.04909 1.98794 A2 1.95060 0.01128 0.06111 0.06377 0.10176 2.05236 A3 1.93201 0.00272 0.01177 0.10512 0.09083 2.02284 A4 1.89949 -0.00333 -0.00617 0.00367 -0.00156 1.89793 A5 1.93554 0.00890 0.02738 0.01766 0.04436 1.97990 A6 1.88110 -0.00953 -0.03444 -0.01752 -0.05171 1.82939 A7 1.90829 -0.00411 -0.01436 -0.00292 -0.01793 1.89036 A8 1.92100 0.00873 0.02675 -0.03125 -0.00556 1.91544 A9 1.91824 -0.00056 0.00087 0.02954 0.03131 1.94955 A10 1.89921 -0.00329 -0.00661 0.00359 -0.00196 1.89725 A11 1.93534 0.00883 0.02705 0.01728 0.04356 1.97890 A12 1.88128 -0.00958 -0.03408 -0.01787 -0.05172 1.82956 A13 1.90850 -0.00419 -0.01406 -0.00327 -0.01803 1.89047 A14 1.92117 0.00886 0.02692 -0.03046 -0.00461 1.91657 A15 1.91816 -0.00055 0.00080 0.02993 0.03171 1.94987 A16 1.93880 0.00960 0.03237 0.01837 0.04979 1.98859 A17 1.93194 0.00265 0.01165 0.10528 0.09085 2.02279 A18 1.95020 0.01120 0.06054 0.06414 0.10134 2.05155 A19 1.90210 -0.00453 -0.01317 0.00061 -0.01195 1.89016 A20 1.91275 -0.00146 -0.00751 0.01488 0.00803 1.92078 A21 1.94699 0.01463 0.05564 -0.02125 0.03445 1.98144 A22 1.93118 0.00318 0.01047 0.01346 0.02212 1.95330 A23 1.88317 0.00236 0.01147 -0.00896 0.00137 1.88454 A24 1.88768 -0.01399 -0.05605 0.00105 -0.05343 1.83425 A25 1.91254 -0.00222 -0.00785 0.01328 0.00594 1.91847 A26 1.90213 -0.00445 -0.01302 -0.00055 -0.01261 1.88951 A27 1.94708 0.01534 0.05565 -0.01427 0.04032 1.98739 A28 1.93208 0.00370 0.01189 0.01532 0.02447 1.95655 A29 1.88834 -0.01343 -0.05513 -0.00037 -0.05193 1.83641 A30 1.88173 0.00126 0.00930 -0.01360 -0.00546 1.87627 A31 1.91079 0.00032 0.00022 -0.00556 -0.00508 1.90571 A32 1.91286 0.00100 0.00331 -0.00648 -0.00286 1.90999 A33 1.91046 -0.00358 -0.01102 0.01163 -0.00030 1.91016 A34 1.87521 -0.00047 -0.00067 0.00105 0.00021 1.87542 A35 1.92873 0.00188 0.00672 -0.00209 0.00465 1.93338 A36 1.92547 0.00093 0.00170 0.00105 0.00325 1.92872 A37 1.91061 -0.00356 -0.01080 0.01153 0.00002 1.91063 A38 1.91073 0.00037 0.00008 -0.00571 -0.00536 1.90538 A39 1.91288 0.00095 0.00336 -0.00635 -0.00283 1.91006 A40 1.92868 0.00180 0.00661 -0.00221 0.00426 1.93295 A41 1.92542 0.00100 0.00166 0.00128 0.00348 1.92890 A42 1.87518 -0.00047 -0.00065 0.00106 0.00027 1.87545 A43 2.10815 -0.04716 -0.18728 0.00520 -0.16227 1.94588 A44 1.75692 0.03969 0.16011 0.00576 0.14247 1.89939 A45 2.21106 0.02433 0.11913 0.02317 0.10408 2.31514 A46 1.92766 -0.02058 -0.06086 0.11631 0.00808 1.93574 A47 1.77279 0.03836 0.15823 0.00020 0.13508 1.90787 A48 2.19804 0.02047 0.09921 0.02311 0.09327 2.29132 A49 2.00074 -0.02360 -0.07094 0.08642 -0.02266 1.97807 D1 -1.03473 0.00163 0.00684 0.03130 0.04055 -0.99418 D2 -3.13458 0.00335 0.01157 0.02162 0.03592 -3.09866 D3 1.04820 0.00475 0.01553 -0.01402 0.00507 1.05327 D4 3.08112 -0.01729 -0.07226 -0.16621 -0.24281 2.83831 D5 0.98127 -0.01557 -0.06754 -0.17588 -0.24744 0.73383 D6 -1.11913 -0.01417 -0.06358 -0.21153 -0.27829 -1.39742 D7 0.00065 -0.00002 -0.00040 0.00048 0.00004 0.00070 D8 -2.17659 -0.02344 -0.10730 -0.17293 -0.28495 -2.46154 D9 2.17850 0.02348 0.10736 0.17306 0.28504 2.46354 D10 0.00126 0.00006 0.00047 -0.00035 0.00005 0.00131 D11 -1.09803 -0.00867 -0.03130 -0.06007 -0.09016 -1.18819 D12 1.01760 -0.00850 -0.03141 -0.03396 -0.06551 0.95209 D13 3.10764 -0.01763 -0.07052 -0.03636 -0.10532 3.00232 D14 1.01857 -0.00235 -0.01037 -0.03797 -0.04789 0.97067 D15 3.13419 -0.00218 -0.01048 -0.01186 -0.02325 3.11095 D16 -1.05895 -0.01132 -0.04959 -0.01426 -0.06305 -1.12200 D17 3.12728 -0.00019 -0.00155 -0.02290 -0.02413 3.10315 D18 -1.04028 -0.00002 -0.00166 0.00320 0.00051 -1.03977 D19 1.04976 -0.00916 -0.04077 0.00081 -0.03930 1.01047 D20 -1.03133 0.00367 0.01184 0.01783 0.02807 -1.00326 D21 3.13523 0.00345 0.01043 0.01691 0.02617 -3.12179 D22 1.08262 0.00326 0.00921 0.02269 0.03060 1.11322 D23 1.03787 -0.00105 -0.00049 -0.00570 -0.00569 1.03218 D24 -1.07875 -0.00127 -0.00190 -0.00663 -0.00760 -1.08634 D25 -3.13136 -0.00146 -0.00312 -0.00085 -0.00316 -3.13452 D26 3.14060 -0.00096 -0.00083 -0.01035 -0.01159 3.12901 D27 1.02398 -0.00118 -0.00224 -0.01128 -0.01350 1.01048 D28 -1.02863 -0.00138 -0.00347 -0.00550 -0.00906 -1.03769 D29 1.03406 -0.00143 -0.00621 -0.03109 -0.03976 0.99429 D30 -3.08222 0.01740 0.07228 0.16712 0.24373 -2.83849 D31 3.13386 -0.00327 -0.01104 -0.02216 -0.03608 3.09778 D32 -0.98241 0.01557 0.06744 0.17605 0.24741 -0.73501 D33 -1.04903 -0.00472 -0.01506 0.01352 -0.00520 -1.05423 D34 1.11788 0.01412 0.06342 0.21173 0.27829 1.39617 D35 -1.01913 0.00852 0.03071 0.03264 0.06418 -0.95495 D36 1.09748 0.00891 0.03225 0.05933 0.09000 1.18748 D37 -3.10991 0.01699 0.06889 0.03343 0.09976 -3.01015 D38 -3.13544 0.00231 0.01027 0.01128 0.02321 -3.11223 D39 -1.01883 0.00269 0.01181 0.03797 0.04904 -0.96979 D40 1.05697 0.01078 0.04845 0.01207 0.05879 1.11576 D41 1.03889 0.00009 0.00124 -0.00453 -0.00156 1.03733 D42 -3.12768 0.00048 0.00278 0.02216 0.02426 -3.10342 D43 -1.05189 0.00857 0.03941 -0.00374 0.03402 -1.01787 D44 -3.13625 -0.00344 -0.01055 -0.01705 -0.02644 3.12050 D45 -1.08358 -0.00325 -0.00929 -0.02283 -0.03081 -1.11439 D46 1.03032 -0.00372 -0.01204 -0.01829 -0.02879 1.00153 D47 1.07786 0.00118 0.00200 0.00637 0.00736 1.08523 D48 3.13053 0.00138 0.00326 0.00059 0.00299 3.13352 D49 -1.03876 0.00090 0.00050 0.00512 0.00501 -1.03375 D50 -1.02518 0.00109 0.00191 0.01070 0.01248 -1.01270 D51 1.02749 0.00129 0.00316 0.00492 0.00811 1.03560 D52 3.14139 0.00082 0.00041 0.00946 0.01013 -3.13167 D53 0.00115 0.00000 0.00037 0.00107 0.00110 0.00224 D54 -2.09730 0.00462 0.01404 -0.01649 -0.00284 -2.10014 D55 2.12753 0.00905 0.02927 -0.00855 0.02146 2.14899 D56 2.09913 -0.00456 -0.01418 0.01990 0.00573 2.10486 D57 0.00069 0.00006 -0.00051 0.00234 0.00179 0.00248 D58 -2.05767 0.00449 0.01472 0.01028 0.02609 -2.03158 D59 -2.12486 -0.00829 -0.02814 0.01737 -0.01246 -2.13732 D60 2.05988 -0.00368 -0.01447 -0.00019 -0.01640 2.04348 D61 0.00153 0.00076 0.00075 0.00775 0.00789 0.00942 D62 -2.18307 0.01203 0.05616 0.03029 0.09929 -2.08378 D63 1.78978 -0.01538 -0.07744 -0.12568 -0.20879 1.58099 D64 2.01137 0.00736 0.03318 0.04794 0.09217 2.10355 D65 -0.29896 -0.02004 -0.10042 -0.10803 -0.21592 -0.51487 D66 -0.07829 0.01008 0.04576 0.03635 0.09442 0.01613 D67 -2.38862 -0.01733 -0.08783 -0.11963 -0.21366 -2.60229 D68 2.17839 -0.01274 -0.05512 -0.03865 -0.10824 2.07015 D69 -1.91091 0.01759 0.08002 0.15547 0.24186 -1.66904 D70 0.07339 -0.01066 -0.04491 -0.04608 -0.10516 -0.03177 D71 2.26728 0.01966 0.09022 0.14804 0.24495 2.51223 D72 -2.01690 -0.00828 -0.03332 -0.05648 -0.10309 -2.11999 D73 0.17699 0.02204 0.10181 0.13764 0.24701 0.42400 D74 0.00084 -0.00004 0.00008 0.00017 0.00019 0.00102 D75 2.10657 -0.00074 -0.00257 -0.00089 -0.00375 2.10282 D76 -2.10551 0.00044 0.00179 -0.00016 0.00148 -2.10403 D77 -2.10491 0.00067 0.00263 0.00089 0.00375 -2.10116 D78 0.00083 -0.00002 -0.00003 -0.00017 -0.00019 0.00064 D79 2.07194 0.00115 0.00434 0.00057 0.00504 2.07698 D80 2.10708 -0.00051 -0.00180 0.00024 -0.00151 2.10557 D81 -2.07037 -0.00120 -0.00446 -0.00082 -0.00545 -2.07581 D82 0.00074 -0.00003 -0.00010 -0.00009 -0.00022 0.00052 D83 -0.14557 0.02578 0.12300 0.08138 0.18977 0.04420 D84 -2.51871 -0.02022 -0.09263 -0.02823 -0.11971 -2.63842 D85 0.14688 -0.02531 -0.12241 -0.07714 -0.18486 -0.03798 D86 2.57027 0.01896 0.09146 0.02722 0.11210 2.68236 Item Value Threshold Converged? Maximum Force 0.065981 0.000450 NO RMS Force 0.012203 0.000300 NO Maximum Displacement 0.234534 0.001800 NO RMS Displacement 0.060302 0.001200 NO Predicted change in Energy=-1.088284D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839394 0.244701 0.093769 2 6 0 -0.337978 0.133911 -0.013528 3 6 0 -1.203897 2.545704 -0.014818 4 6 0 -2.291599 1.504516 0.093591 5 1 0 -2.356988 -0.454148 0.776652 6 1 0 -3.134688 1.715084 0.777298 7 6 0 0.116992 0.850847 -1.280178 8 1 0 -0.254065 0.270370 -2.166251 9 6 0 -0.397577 2.280829 -1.282967 10 1 0 -1.055085 2.491479 -2.168366 11 1 0 -1.595875 3.596347 -0.059123 12 1 0 0.029528 -0.925612 -0.056763 13 6 0 -0.318152 2.320133 1.222987 14 1 0 0.533599 3.047550 1.203775 15 1 0 -0.913321 2.524279 2.149209 16 6 0 0.200616 0.872968 1.224210 17 1 0 1.320578 0.852797 1.206298 18 1 0 -0.130170 0.338252 2.150739 19 8 0 1.956947 2.312654 -1.441992 20 6 0 0.825258 3.138989 -1.414935 21 8 0 1.039385 4.191210 -1.998787 22 6 0 1.607919 0.971860 -1.397245 23 8 0 2.439104 0.237447 -1.912509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509317 0.000000 3 C 2.389616 2.562531 0.000000 4 C 1.338516 2.388864 1.509610 0.000000 5 H 1.105722 2.246464 3.309858 2.075383 0.000000 6 H 2.075338 3.308641 2.246182 1.105710 2.304428 7 C 2.466291 1.524925 2.493677 2.848831 3.471907 8 H 2.760728 2.158675 3.272307 3.283526 3.688887 9 C 2.849572 2.494852 1.525947 2.466758 3.944797 10 H 3.283353 3.273484 2.159365 2.760346 4.364035 11 H 3.363958 3.684135 1.122257 2.209777 4.205274 12 H 2.210240 1.122283 3.684173 3.363891 2.571443 13 C 2.810112 2.511758 1.538696 2.415628 3.471700 14 H 3.836558 3.275785 2.180759 3.405174 4.560682 15 H 3.206075 3.274494 2.183553 2.676776 3.583171 16 C 2.415421 1.538923 2.511154 2.808610 2.915971 17 H 3.404839 2.180730 3.275673 3.835451 3.926474 18 H 2.676065 2.183802 3.273434 3.203718 2.733996 19 O 4.587723 3.471903 3.475928 4.589253 5.584587 20 C 4.213486 3.513909 2.535702 3.829093 5.276398 21 O 5.314235 4.722294 3.417036 4.763594 6.388878 22 C 3.825683 2.530483 3.506337 4.208629 4.741288 23 O 4.725542 3.365863 4.711766 5.292396 5.541876 6 7 8 9 10 6 H 0.000000 7 C 3.943798 0.000000 8 H 4.364593 1.122391 0.000000 9 C 3.472253 1.519750 2.200621 0.000000 10 H 3.688425 2.203251 2.361136 1.122774 0.000000 11 H 2.570350 3.458708 4.159635 2.159699 2.441740 12 H 4.204902 2.158750 2.441462 3.459373 4.160741 13 C 2.915064 2.934960 3.961385 2.507521 3.474724 14 H 3.926026 3.342019 4.437367 2.763845 3.768882 15 H 2.733387 3.952545 4.913035 3.479237 4.320026 16 C 3.468883 2.505881 3.473483 2.936979 3.963071 17 H 4.558177 2.762460 3.767335 3.344813 4.440429 18 H 3.578985 3.477791 4.319300 3.954168 4.913910 19 O 5.586331 2.355525 3.095812 2.360103 3.103535 20 C 4.744952 2.399040 3.155691 1.499727 2.126645 21 O 5.591130 3.539101 4.132075 2.495358 2.702711 22 C 5.270042 1.500404 2.133177 2.397597 3.161560 23 O 6.362832 2.483607 2.705296 3.552252 4.165991 11 12 13 14 15 11 H 0.000000 12 H 4.805211 0.000000 13 C 2.214747 3.506209 0.000000 14 H 2.535892 4.198698 1.120261 0.000000 15 H 2.547929 4.202026 1.119727 1.805889 0.000000 16 C 3.505869 2.214735 1.537338 2.200023 2.196203 17 H 4.199292 2.534733 2.199725 2.331584 2.945036 18 H 4.200829 2.548709 2.196340 2.945781 2.322076 19 O 4.022777 4.014993 3.504033 3.092908 4.602168 20 C 2.812346 4.358761 2.989406 2.636488 4.012935 21 O 3.325771 5.565351 3.965308 3.438050 4.878278 22 C 4.352332 2.808667 3.520398 3.496850 4.619956 23 O 5.567612 3.256156 4.665981 4.608564 5.741594 16 17 18 19 20 16 C 0.000000 17 H 1.120286 0.000000 18 H 1.119730 1.805933 0.000000 19 O 3.502289 3.090241 4.600221 0.000000 20 C 3.534135 3.513243 4.633681 1.401528 0.000000 21 O 4.701273 4.636448 5.782016 2.163542 1.222253 22 C 2.976962 2.622056 4.001325 1.386200 2.304196 23 O 3.905601 3.369973 4.808463 2.181822 3.357234 21 22 23 21 O 0.000000 22 C 3.324049 0.000000 23 O 4.195104 1.223000 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.311739 0.650826 -0.824098 2 6 0 1.133103 1.273349 -0.116059 3 6 0 1.127616 -1.288997 -0.085716 4 6 0 2.309075 -0.687588 -0.807784 5 1 0 3.298498 1.133427 -0.697510 6 1 0 3.293753 -1.170808 -0.668136 7 6 0 -0.151474 0.746931 -0.747045 8 1 0 -0.224852 1.155267 -1.789945 9 6 0 -0.155026 -0.772733 -0.731328 10 1 0 -0.227726 -1.205732 -1.764695 11 1 0 1.110971 -2.410720 -0.116063 12 1 0 1.119805 2.394158 -0.171988 13 6 0 1.235774 -0.759897 1.355097 14 1 0 0.373207 -1.147786 1.955518 15 1 0 2.174406 -1.149153 1.825456 16 6 0 1.239950 0.777327 1.336810 17 1 0 0.379763 1.183632 1.928449 18 1 0 2.180895 1.172744 1.797315 19 8 0 -2.054743 0.010733 0.429422 20 6 0 -1.402890 -1.155877 0.007061 21 8 0 -2.197691 -2.074136 -0.130757 22 6 0 -1.391814 1.148264 -0.004281 23 8 0 -2.124446 2.120321 -0.122958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3618461 0.8549311 0.6591383 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 474.8671217703 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000876 0.007749 0.002374 Ang= 0.93 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) = -0.104360493889 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 0.9978 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 0.016504262 -0.007754181 0.032952877 2 6 -0.005418302 -0.012171537 -0.007152003 3 6 -0.011689826 0.006119745 -0.007669382 4 6 0.007845184 0.016664336 0.032795653 5 1 -0.002494958 -0.015206690 -0.021424102 6 1 -0.011632927 0.010149112 -0.021433836 7 6 -0.005145169 -0.022820145 0.012393280 8 1 -0.000391106 0.000288608 -0.002651258 9 6 -0.019696758 0.017117238 0.013544015 10 1 -0.000309008 -0.000806478 -0.002593308 11 1 -0.001029801 -0.002390996 0.003408608 12 1 -0.002300094 0.001175786 0.003357065 13 6 0.004440827 -0.005267579 -0.001145133 14 1 0.000219462 -0.001223964 -0.000325165 15 1 0.000247431 -0.000675883 -0.000898694 16 6 0.000143324 0.006834347 -0.001005499 17 1 -0.000582637 0.001040085 -0.000303699 18 1 -0.000239277 0.000707555 -0.000902823 19 8 0.022909148 0.011288697 0.019598978 20 6 0.010390509 -0.013994763 -0.045646188 21 8 -0.005783980 0.016747759 0.018796662 22 6 -0.002750846 0.004605255 -0.041359879 23 8 0.006764542 -0.010426309 0.017663830 ------------------------------------------------------------------- Cartesian Forces: Max 0.045646188 RMS 0.013569253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027323453 RMS 0.005457967 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.54D-02 DEPred=-1.09D-01 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 8.4853D-01 3.4589D+00 Trust test= 8.76D-01 RLast= 1.15D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00608 0.00672 0.00691 0.01084 Eigenvalues --- 0.01242 0.01788 0.01963 0.02117 0.02944 Eigenvalues --- 0.03270 0.03584 0.04345 0.04528 0.04571 Eigenvalues --- 0.04969 0.05059 0.05157 0.05174 0.05526 Eigenvalues --- 0.05537 0.06280 0.07636 0.07837 0.07842 Eigenvalues --- 0.07849 0.08145 0.08925 0.09197 0.10303 Eigenvalues --- 0.10965 0.12061 0.13453 0.16352 0.19062 Eigenvalues --- 0.21268 0.22183 0.22827 0.25223 0.25549 Eigenvalues --- 0.26768 0.27349 0.27592 0.27761 0.29094 Eigenvalues --- 0.29751 0.29843 0.31232 0.31461 0.31474 Eigenvalues --- 0.31573 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32084 0.36043 0.37544 Eigenvalues --- 0.42420 0.92213 0.92825 RFO step: Lambda=-4.68587269D-02 EMin= 4.05237890D-03 Quartic linear search produced a step of 0.40025. Iteration 1 RMS(Cart)= 0.05753453 RMS(Int)= 0.01573427 Iteration 2 RMS(Cart)= 0.01245933 RMS(Int)= 0.00623933 Iteration 3 RMS(Cart)= 0.00027357 RMS(Int)= 0.00623191 Iteration 4 RMS(Cart)= 0.00000079 RMS(Int)= 0.00623191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85220 -0.00378 -0.00401 -0.00500 -0.00748 2.84472 R2 2.52943 0.02732 -0.08362 0.18901 0.10929 2.63871 R3 2.08951 -0.00245 -0.00484 -0.00033 -0.00517 2.08435 R4 2.88169 0.00552 -0.00311 0.02259 0.01868 2.90037 R5 2.12081 -0.00199 0.00058 -0.00725 -0.00668 2.11413 R6 2.90814 0.00185 0.00857 -0.00117 0.00700 2.91514 R7 2.85275 -0.00381 -0.00380 -0.00573 -0.00791 2.84484 R8 2.88362 0.00519 -0.00254 0.01980 0.01627 2.89989 R9 2.12076 -0.00201 0.00055 -0.00731 -0.00676 2.11400 R10 2.90771 0.00182 0.00842 -0.00118 0.00673 2.91444 R11 2.08949 -0.00245 -0.00481 -0.00031 -0.00512 2.08437 R12 2.12101 0.00207 0.00078 0.00539 0.00617 2.12718 R13 2.87191 0.01452 0.00459 0.06336 0.06512 2.93704 R14 2.83535 0.01551 -0.03813 0.07937 0.04036 2.87571 R15 2.12173 0.00207 0.00098 0.00519 0.00618 2.12791 R16 2.83407 0.01548 -0.03726 0.07475 0.03825 2.87232 R17 2.11699 -0.00062 0.00003 -0.00229 -0.00226 2.11473 R18 2.11598 -0.00100 -0.00017 -0.00324 -0.00341 2.11257 R19 2.90515 -0.00062 0.01249 -0.01218 -0.00100 2.90415 R20 2.11703 -0.00060 0.00007 -0.00222 -0.00215 2.11488 R21 2.11598 -0.00101 -0.00017 -0.00329 -0.00347 2.11252 R22 2.64850 0.01256 -0.03512 0.06774 0.03346 2.68196 R23 2.61954 0.01655 -0.01422 0.05544 0.04078 2.66032 R24 2.30972 0.00443 0.00023 0.00816 0.00839 2.31812 R25 2.31113 0.00342 -0.00033 0.00652 0.00619 2.31732 A1 1.98794 -0.00166 0.01965 -0.01944 -0.00126 1.98668 A2 2.05236 0.00112 0.04073 0.01868 0.03516 2.08752 A3 2.02284 0.00750 0.03635 0.08482 0.09876 2.12160 A4 1.89793 0.00322 -0.00062 0.00800 0.00851 1.90644 A5 1.97990 -0.00124 0.01776 -0.02044 -0.00402 1.97588 A6 1.82939 -0.00139 -0.02070 0.01427 -0.00561 1.82378 A7 1.89036 -0.00090 -0.00718 0.00817 0.00065 1.89101 A8 1.91544 -0.00279 -0.00222 -0.02113 -0.02390 1.89154 A9 1.94955 0.00305 0.01253 0.01038 0.02305 1.97260 A10 1.89725 0.00334 -0.00079 0.00748 0.00779 1.90504 A11 1.97890 -0.00130 0.01744 -0.02061 -0.00456 1.97434 A12 1.82956 -0.00148 -0.02070 0.01441 -0.00541 1.82415 A13 1.89047 -0.00103 -0.00722 0.00814 0.00067 1.89114 A14 1.91657 -0.00266 -0.00184 -0.02068 -0.02318 1.89339 A15 1.94987 0.00310 0.01269 0.01052 0.02339 1.97326 A16 1.98859 -0.00157 0.01993 -0.01984 -0.00133 1.98726 A17 2.02279 0.00744 0.03636 0.08502 0.09896 2.12175 A18 2.05155 0.00112 0.04056 0.01901 0.03519 2.08674 A19 1.89016 -0.00043 -0.00478 0.00547 0.00153 1.89169 A20 1.92078 -0.00034 0.00321 -0.00015 0.00281 1.92359 A21 1.98144 0.00076 0.01379 -0.01819 -0.00515 1.97629 A22 1.95330 0.00117 0.00885 0.00105 0.00903 1.96233 A23 1.88454 0.00066 0.00055 0.00419 0.00383 1.88837 A24 1.83425 -0.00175 -0.02139 0.00744 -0.01209 1.82216 A25 1.91847 -0.00052 0.00238 0.00177 0.00424 1.92272 A26 1.88951 -0.00056 -0.00505 0.00403 -0.00002 1.88950 A27 1.98739 0.00096 0.01614 -0.01793 -0.00337 1.98402 A28 1.95655 0.00138 0.00979 0.00176 0.00988 1.96644 A29 1.83641 -0.00155 -0.02079 0.00360 -0.01443 1.82197 A30 1.87627 0.00038 -0.00219 0.00661 0.00375 1.88001 A31 1.90571 -0.00049 -0.00203 0.00052 -0.00132 1.90439 A32 1.90999 -0.00090 -0.00115 -0.00417 -0.00516 1.90483 A33 1.91016 0.00284 -0.00012 0.01767 0.01710 1.92726 A34 1.87542 0.00085 0.00008 0.00418 0.00413 1.87955 A35 1.93338 -0.00165 0.00186 -0.01144 -0.00960 1.92378 A36 1.92872 -0.00070 0.00130 -0.00704 -0.00548 1.92324 A37 1.91063 0.00272 0.00001 0.01705 0.01674 1.92737 A38 1.90538 -0.00043 -0.00214 0.00042 -0.00158 1.90379 A39 1.91006 -0.00089 -0.00113 -0.00369 -0.00470 1.90536 A40 1.93295 -0.00165 0.00171 -0.01114 -0.00948 1.92346 A41 1.92890 -0.00063 0.00139 -0.00697 -0.00536 1.92354 A42 1.87545 0.00082 0.00011 0.00406 0.00406 1.87951 A43 1.94588 -0.00704 -0.06495 0.02160 -0.03242 1.91346 A44 1.89939 0.00540 0.05702 -0.01724 0.02187 1.92126 A45 2.31514 0.00015 0.04166 0.00526 0.01709 2.33223 A46 1.93574 0.00295 0.00323 0.09612 0.07049 2.00623 A47 1.90787 0.00455 0.05407 -0.01874 0.01832 1.92619 A48 2.29132 0.00316 0.03733 0.01480 0.02858 2.31990 A49 1.97807 -0.00059 -0.00907 0.07535 0.04212 2.02019 D1 -0.99418 0.00086 0.01623 -0.00654 0.01015 -0.98403 D2 -3.09866 0.00054 0.01438 -0.00924 0.00595 -3.09271 D3 1.05327 -0.00157 0.00203 -0.01981 -0.01640 1.03688 D4 2.83831 -0.01145 -0.09719 -0.15275 -0.25083 2.58747 D5 0.73383 -0.01177 -0.09904 -0.15545 -0.25503 0.47880 D6 -1.39742 -0.01388 -0.11139 -0.16602 -0.27738 -1.67480 D7 0.00070 0.00004 0.00002 0.00020 0.00016 0.00086 D8 -2.46154 -0.00953 -0.11405 -0.11738 -0.23962 -2.70116 D9 2.46354 0.00958 0.11409 0.11748 0.23964 2.70318 D10 0.00131 0.00001 0.00002 -0.00009 -0.00014 0.00117 D11 -1.18819 -0.00092 -0.03609 0.01260 -0.02202 -1.21021 D12 0.95209 0.00003 -0.02622 0.01734 -0.00805 0.94404 D13 3.00232 -0.00193 -0.04215 0.01503 -0.02464 2.97768 D14 0.97067 -0.00100 -0.01917 -0.00234 -0.02120 0.94947 D15 3.11095 -0.00005 -0.00930 0.00239 -0.00723 3.10371 D16 -1.12200 -0.00201 -0.02524 0.00008 -0.02383 -1.14583 D17 3.10315 0.00046 -0.00966 0.00254 -0.00727 3.09587 D18 -1.03977 0.00142 0.00020 0.00727 0.00670 -1.03307 D19 1.01047 -0.00054 -0.01573 0.00496 -0.00990 1.00057 D20 -1.00326 -0.00126 0.01124 -0.00571 0.00405 -0.99921 D21 -3.12179 -0.00066 0.01047 -0.00290 0.00627 -3.11551 D22 1.11322 -0.00089 0.01225 -0.00592 0.00498 1.11820 D23 1.03218 0.00042 -0.00228 0.00117 -0.00012 1.03206 D24 -1.08634 0.00102 -0.00304 0.00398 0.00210 -1.08424 D25 -3.13452 0.00079 -0.00127 0.00096 0.00081 -3.13371 D26 3.12901 -0.00060 -0.00464 0.00400 -0.00075 3.12826 D27 1.01048 0.00000 -0.00540 0.00681 0.00147 1.01196 D28 -1.03769 -0.00023 -0.00363 0.00379 0.00018 -1.03751 D29 0.99429 -0.00070 -0.01592 0.00697 -0.00952 0.98477 D30 -2.83849 0.01160 0.09755 0.15336 0.25170 -2.58679 D31 3.09778 -0.00051 -0.01444 0.00918 -0.00617 3.09161 D32 -0.73501 0.01179 0.09903 0.15557 0.25505 -0.47996 D33 -1.05423 0.00156 -0.00208 0.01990 0.01641 -1.03782 D34 1.39617 0.01387 0.11139 0.16629 0.27763 1.67380 D35 -0.95495 -0.00011 0.02569 -0.02041 0.00482 -0.95013 D36 1.18748 0.00090 0.03602 -0.01454 0.01974 1.20722 D37 -3.01015 0.00160 0.03993 -0.01469 0.02233 -2.98782 D38 -3.11223 0.00005 0.00929 -0.00491 0.00512 -3.10711 D39 -0.96979 0.00106 0.01963 0.00096 0.02003 -0.94976 D40 1.11576 0.00176 0.02353 0.00082 0.02263 1.13839 D41 1.03733 -0.00146 -0.00063 -0.01022 -0.00966 1.02767 D42 -3.10342 -0.00045 0.00971 -0.00434 0.00525 -3.09817 D43 -1.01787 0.00025 0.01362 -0.00449 0.00784 -1.01003 D44 3.12050 0.00070 -0.01058 0.00269 -0.00662 3.11388 D45 -1.11439 0.00092 -0.01233 0.00563 -0.00536 -1.11975 D46 1.00153 0.00126 -0.01152 0.00542 -0.00465 0.99687 D47 1.08523 -0.00113 0.00295 -0.00388 -0.00204 1.08318 D48 3.13352 -0.00091 0.00120 -0.00093 -0.00078 3.13274 D49 -1.03375 -0.00056 0.00200 -0.00114 -0.00007 -1.03382 D50 -1.01270 -0.00006 0.00500 -0.00706 -0.00216 -1.01486 D51 1.03560 0.00016 0.00325 -0.00411 -0.00090 1.03470 D52 -3.13167 0.00051 0.00405 -0.00432 -0.00019 -3.13186 D53 0.00224 0.00004 0.00044 0.00183 0.00208 0.00432 D54 -2.10014 0.00020 -0.00114 -0.00564 -0.00747 -2.10761 D55 2.14899 -0.00004 0.00859 -0.01653 -0.00834 2.14065 D56 2.10486 0.00004 0.00229 0.00934 0.01201 2.11687 D57 0.00248 0.00020 0.00072 0.00187 0.00246 0.00494 D58 -2.03158 -0.00005 0.01044 -0.00903 0.00159 -2.02998 D59 -2.13732 0.00038 -0.00499 0.01924 0.01396 -2.12337 D60 2.04348 0.00054 -0.00656 0.01177 0.00441 2.04789 D61 0.00942 0.00030 0.00316 0.00087 0.00354 0.01296 D62 -2.08378 0.00583 0.03974 0.04796 0.09179 -1.99199 D63 1.58099 -0.01043 -0.08357 -0.13591 -0.22083 1.36016 D64 2.10355 0.00544 0.03689 0.04959 0.09046 2.19400 D65 -0.51487 -0.01082 -0.08642 -0.13428 -0.22216 -0.73704 D66 0.01613 0.00468 0.03779 0.04238 0.08448 0.10061 D67 -2.60229 -0.01158 -0.08552 -0.14149 -0.22814 -2.83043 D68 2.07015 -0.00635 -0.04332 -0.04872 -0.09636 1.97378 D69 -1.66904 0.01253 0.09681 0.15395 0.25105 -1.41799 D70 -0.03177 -0.00522 -0.04209 -0.04302 -0.09010 -0.12187 D71 2.51223 0.01367 0.09804 0.15965 0.25732 2.76955 D72 -2.11999 -0.00620 -0.04126 -0.05017 -0.09588 -2.21588 D73 0.42400 0.01268 0.09887 0.15250 0.25153 0.67554 D74 0.00102 -0.00002 0.00007 0.00048 0.00056 0.00158 D75 2.10282 0.00016 -0.00150 0.00499 0.00334 2.10617 D76 -2.10403 -0.00027 0.00059 -0.00152 -0.00097 -2.10500 D77 -2.10116 -0.00020 0.00150 -0.00437 -0.00271 -2.10387 D78 0.00064 -0.00002 -0.00008 0.00014 0.00007 0.00071 D79 2.07698 -0.00045 0.00202 -0.00637 -0.00424 2.07273 D80 2.10557 0.00024 -0.00060 0.00224 0.00167 2.10724 D81 -2.07581 0.00043 -0.00218 0.00674 0.00445 -2.07136 D82 0.00052 -0.00001 -0.00009 0.00024 0.00014 0.00066 D83 0.04420 0.00839 0.07596 0.07403 0.14790 0.19209 D84 -2.63842 -0.00483 -0.04792 -0.05737 -0.11211 -2.75054 D85 -0.03798 -0.00818 -0.07399 -0.07370 -0.14537 -0.18335 D86 2.68236 0.00580 0.04487 0.06040 0.10513 2.78749 Item Value Threshold Converged? Maximum Force 0.027323 0.000450 NO RMS Force 0.005458 0.000300 NO Maximum Displacement 0.286542 0.001800 NO RMS Displacement 0.066172 0.001200 NO Predicted change in Energy=-4.791115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.828700 0.219513 0.162256 2 6 0 -0.336385 0.106593 -0.000078 3 6 0 -1.215794 2.567681 -0.002776 4 6 0 -2.298338 1.534514 0.161422 5 1 0 -2.385638 -0.592060 0.660005 6 1 0 -3.243032 1.810585 0.659369 7 6 0 0.087010 0.819485 -1.291654 8 1 0 -0.294323 0.223810 -2.167357 9 6 0 -0.439033 2.281964 -1.295012 10 1 0 -1.115989 2.497658 -2.168612 11 1 0 -1.610389 3.613262 -0.052825 12 1 0 0.023077 -0.951753 -0.047929 13 6 0 -0.273672 2.334285 1.195760 14 1 0 0.583759 3.050631 1.132771 15 1 0 -0.826389 2.548517 2.143580 16 6 0 0.242484 0.886749 1.198241 17 1 0 1.359903 0.874694 1.137235 18 1 0 -0.051443 0.373541 2.146880 19 8 0 1.968714 2.316049 -1.380966 20 6 0 0.810281 3.132436 -1.456918 21 8 0 1.009438 4.278225 -1.847156 22 6 0 1.595689 0.959588 -1.433105 23 8 0 2.479905 0.176201 -1.762067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505360 0.000000 3 C 2.432443 2.613489 0.000000 4 C 1.396348 2.431933 1.505422 0.000000 5 H 1.102989 2.263462 3.433916 2.185983 0.000000 6 H 2.186085 3.433228 2.263034 1.103002 2.551045 7 C 2.478662 1.534812 2.532724 2.883154 3.451871 8 H 2.789521 2.170854 3.320881 3.340244 3.610154 9 C 2.882448 2.533699 1.534557 2.477276 3.983889 10 H 3.336292 3.320770 2.169264 2.784718 4.377150 11 H 3.407558 3.731300 1.118682 2.200084 4.335190 12 H 2.201163 1.118748 3.731388 3.407978 2.536229 13 C 2.821082 2.529145 1.542258 2.410137 3.648414 14 H 3.844097 3.285935 2.181995 3.398325 4.723348 15 H 3.217845 3.286086 2.181479 2.669042 3.807292 16 C 2.410035 1.542628 2.528745 2.819639 3.063266 17 H 3.398093 2.181938 3.286343 3.843215 4.050703 18 H 2.668539 2.182174 3.284964 3.215344 2.931151 19 O 4.604058 3.478797 3.479054 4.604073 5.619879 20 C 4.251008 3.548655 2.557041 3.851739 5.344823 21 O 5.344708 4.756622 3.358475 4.743808 6.444538 22 C 3.849588 2.552269 3.540655 4.246940 4.758117 23 O 4.719001 3.322791 4.740514 5.326953 5.489094 6 7 8 9 10 6 H 0.000000 7 C 3.984714 0.000000 8 H 4.382137 1.125655 0.000000 9 C 3.450248 1.554212 2.240072 0.000000 10 H 3.604700 2.243329 2.417751 1.126042 0.000000 11 H 2.534243 3.495862 4.206145 2.165054 2.442449 12 H 4.335695 2.165230 2.444313 3.496524 4.206329 13 C 3.062527 2.934610 3.970528 2.496804 3.472058 14 H 4.050450 3.332057 4.433147 2.744282 3.754205 15 H 2.930458 3.952806 4.926614 3.470592 4.322205 16 C 3.645912 2.495650 3.472016 2.937244 3.971923 17 H 4.721362 2.742774 3.752392 3.336526 4.437644 18 H 3.803160 3.470094 4.323662 3.954608 4.926318 19 O 5.619676 2.405928 3.180756 2.409522 3.188850 20 C 4.759760 2.429028 3.191391 1.519968 2.149411 21 O 5.518642 3.622477 4.270902 2.527447 2.791271 22 C 5.340025 1.521759 2.156998 2.430605 3.203097 23 O 6.425462 2.522112 2.804081 3.629404 4.299406 11 12 13 14 15 11 H 0.000000 12 H 4.848463 0.000000 13 C 2.231941 3.526027 0.000000 14 H 2.556653 4.210402 1.119065 0.000000 15 H 2.563695 4.216182 1.117923 1.806203 0.000000 16 C 3.525929 2.231853 1.536810 2.191607 2.190349 17 H 4.211726 2.554922 2.191438 2.310221 2.931601 18 H 4.214832 2.564984 2.190555 2.932355 2.308911 19 O 4.031960 4.030014 3.415867 2.962530 4.504338 20 C 2.839422 4.391530 2.974677 2.600864 3.997904 21 O 3.244271 5.618077 3.832051 3.250870 4.721030 22 C 4.384757 2.836378 3.506456 3.461240 4.602589 23 O 5.609403 3.201023 4.581294 4.498644 5.640349 16 17 18 19 20 16 C 0.000000 17 H 1.119148 0.000000 18 H 1.117896 1.806221 0.000000 19 O 3.416881 2.964708 4.505560 0.000000 20 C 3.523546 3.482688 4.619679 1.419233 0.000000 21 O 4.622204 4.540203 5.685451 2.233312 1.226696 22 C 2.959805 2.582528 3.984067 1.407783 2.310563 23 O 3.778141 3.185631 4.661173 2.232824 3.408825 21 22 23 21 O 0.000000 22 C 3.395362 0.000000 23 O 4.358454 1.226275 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357652 0.675202 -0.725183 2 6 0 1.136798 1.298701 -0.103192 3 6 0 1.123490 -1.314487 -0.065815 4 6 0 2.350690 -0.720977 -0.704580 5 1 0 3.299742 1.247213 -0.768237 6 1 0 3.286988 -1.303506 -0.729501 7 6 0 -0.118025 0.764770 -0.807454 8 1 0 -0.143044 1.181717 -1.852743 9 6 0 -0.124221 -0.789315 -0.788505 10 1 0 -0.147513 -1.235834 -1.821969 11 1 0 1.106781 -2.432478 -0.101402 12 1 0 1.129637 2.415451 -0.169637 13 6 0 1.127340 -0.755846 1.371705 14 1 0 0.221756 -1.129666 1.912522 15 1 0 2.027932 -1.139498 1.911610 16 6 0 1.136513 0.780782 1.349894 17 1 0 0.235756 1.180291 1.880480 18 1 0 2.041941 1.169129 1.878173 19 8 0 -2.056631 0.015676 0.404633 20 6 0 -1.428279 -1.153503 -0.097779 21 8 0 -2.126173 -2.162244 -0.084768 22 6 0 -1.411528 1.156975 -0.108329 23 8 0 -2.062517 2.195740 -0.077849 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3079633 0.8701395 0.6547492 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 472.9041032715 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000799 0.012197 0.000072 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) = -0.137668750017 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9971 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 -0.013498664 0.057326749 0.018707507 2 6 -0.006599483 0.007294311 -0.005358553 3 6 -0.000488387 -0.009558231 -0.005371288 4 6 0.025719895 -0.052912091 0.018802591 5 1 0.000588131 -0.000482878 -0.015925734 6 1 0.000124904 0.000696264 -0.015956241 7 6 0.001570257 0.001320726 0.002116600 8 1 0.000244794 0.004139089 0.000686147 9 6 0.001835532 0.000856312 0.002057067 10 1 0.002584939 -0.003552536 0.000610419 11 1 -0.000096958 -0.000733840 0.004285436 12 1 -0.000631772 0.000569497 0.004216854 13 6 0.002626705 -0.003456408 -0.002449289 14 1 0.000722279 -0.000108654 -0.000201076 15 1 -0.000239889 -0.000138921 0.000220820 16 6 -0.000085169 0.004299799 -0.002499318 17 1 0.000497237 0.000506167 -0.000140049 18 1 -0.000301976 -0.000036092 0.000190661 19 8 -0.011290615 0.000638921 -0.001425314 20 6 0.010840354 -0.009017007 -0.016431739 21 8 -0.003225926 -0.014923935 0.015191604 22 6 -0.001029595 0.007981805 -0.013658462 23 8 -0.009866591 0.009290954 0.012331360 ------------------------------------------------------------------- Cartesian Forces: Max 0.057326749 RMS 0.012147013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053051515 RMS 0.006018703 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.33D-02 DEPred=-4.79D-02 R= 6.95D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 1.4270D+00 3.0738D+00 Trust test= 6.95D-01 RLast= 1.02D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00392 0.00491 0.00587 0.00608 0.00714 Eigenvalues --- 0.00789 0.01361 0.02073 0.02584 0.02940 Eigenvalues --- 0.03203 0.03549 0.04266 0.04494 0.04580 Eigenvalues --- 0.04968 0.05041 0.05134 0.05164 0.05528 Eigenvalues --- 0.05571 0.06426 0.07682 0.07947 0.07976 Eigenvalues --- 0.07980 0.08112 0.08943 0.09193 0.10586 Eigenvalues --- 0.12251 0.12930 0.14389 0.16271 0.18944 Eigenvalues --- 0.21256 0.24292 0.24662 0.25391 0.25566 Eigenvalues --- 0.26742 0.27315 0.27576 0.27717 0.29239 Eigenvalues --- 0.29756 0.29844 0.31434 0.31461 0.31494 Eigenvalues --- 0.31558 0.31578 0.31581 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32985 0.35847 0.39751 Eigenvalues --- 0.56921 0.92219 0.96241 RFO step: Lambda=-2.76680165D-02 EMin= 3.92019286D-03 Quartic linear search produced a step of 0.28172. Iteration 1 RMS(Cart)= 0.04856071 RMS(Int)= 0.00856407 Iteration 2 RMS(Cart)= 0.00705822 RMS(Int)= 0.00294423 Iteration 3 RMS(Cart)= 0.00011564 RMS(Int)= 0.00294124 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00294124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84472 -0.00406 -0.00211 -0.01611 -0.01715 2.82757 R2 2.63871 -0.05305 0.03079 -0.14412 -0.11070 2.52802 R3 2.08435 -0.00713 -0.00146 -0.02112 -0.02258 2.06177 R4 2.90037 -0.00534 0.00526 -0.01103 -0.00615 2.89423 R5 2.11413 -0.00092 -0.00188 -0.00434 -0.00623 2.10790 R6 2.91514 -0.00322 0.00197 -0.00779 -0.00627 2.90888 R7 2.84484 -0.00391 -0.00223 -0.01581 -0.01693 2.82790 R8 2.89989 -0.00524 0.00458 -0.01101 -0.00689 2.89301 R9 2.11400 -0.00084 -0.00190 -0.00412 -0.00603 2.10798 R10 2.91444 -0.00322 0.00190 -0.00762 -0.00622 2.90823 R11 2.08437 -0.00714 -0.00144 -0.02111 -0.02255 2.06182 R12 2.12718 -0.00281 0.00174 -0.00761 -0.00587 2.12131 R13 2.93704 -0.02114 0.01835 -0.03859 -0.02111 2.91592 R14 2.87571 -0.00982 0.01137 -0.03071 -0.01948 2.85622 R15 2.12791 -0.00271 0.00174 -0.00732 -0.00558 2.12233 R16 2.87232 -0.00929 0.01078 -0.02861 -0.01752 2.85481 R17 2.11473 0.00050 -0.00064 0.00091 0.00028 2.11500 R18 2.11257 0.00028 -0.00096 0.00006 -0.00090 2.11167 R19 2.90415 -0.01084 -0.00028 -0.03064 -0.03230 2.87185 R20 2.11488 0.00050 -0.00061 0.00096 0.00035 2.11524 R21 2.11252 0.00026 -0.00098 -0.00002 -0.00099 2.11152 R22 2.68196 -0.01692 0.00943 -0.03883 -0.02951 2.65245 R23 2.66032 -0.01168 0.01149 -0.01845 -0.00747 2.65285 R24 2.31812 -0.01930 0.00236 -0.01876 -0.01639 2.30173 R25 2.31732 -0.01636 0.00174 -0.01627 -0.01453 2.30279 A1 1.98668 0.00420 -0.00036 0.00905 0.00754 1.99422 A2 2.08752 -0.00094 0.00990 0.01210 0.00585 2.09337 A3 2.12160 -0.00050 0.02782 0.04045 0.05366 2.17526 A4 1.90644 -0.00407 0.00240 -0.01591 -0.01289 1.89355 A5 1.97588 0.00218 -0.00113 -0.00573 -0.00787 1.96802 A6 1.82378 0.00130 -0.00158 0.02599 0.02539 1.84917 A7 1.89101 -0.00066 0.00018 0.00420 0.00425 1.89526 A8 1.89154 0.00460 -0.00673 0.00844 0.00160 1.89314 A9 1.97260 -0.00325 0.00649 -0.01653 -0.01033 1.96228 A10 1.90504 -0.00411 0.00220 -0.01581 -0.01303 1.89202 A11 1.97434 0.00218 -0.00128 -0.00547 -0.00779 1.96656 A12 1.82415 0.00131 -0.00152 0.02586 0.02536 1.84951 A13 1.89114 -0.00063 0.00019 0.00413 0.00423 1.89537 A14 1.89339 0.00459 -0.00653 0.00840 0.00172 1.89511 A15 1.97326 -0.00325 0.00659 -0.01668 -0.01036 1.96290 A16 1.98726 0.00415 -0.00038 0.00875 0.00719 1.99445 A17 2.12175 -0.00048 0.02788 0.04060 0.05380 2.17555 A18 2.08674 -0.00090 0.00991 0.01258 0.00625 2.09299 A19 1.89169 0.00098 0.00043 0.01325 0.01410 1.90579 A20 1.92359 -0.00179 0.00079 -0.01175 -0.01137 1.91222 A21 1.97629 0.00162 -0.00145 -0.00340 -0.00540 1.97089 A22 1.96233 -0.00089 0.00254 -0.00984 -0.00730 1.95503 A23 1.88837 0.00088 0.00108 0.01060 0.01124 1.89961 A24 1.82216 -0.00082 -0.00341 0.00050 -0.00215 1.82000 A25 1.92272 -0.00180 0.00120 -0.01195 -0.01099 1.91173 A26 1.88950 0.00095 0.00000 0.01251 0.01294 1.90244 A27 1.98402 0.00141 -0.00095 -0.00526 -0.00693 1.97709 A28 1.96644 -0.00101 0.00278 -0.01128 -0.00879 1.95764 A29 1.82197 -0.00058 -0.00407 0.00148 -0.00164 1.82033 A30 1.88001 0.00103 0.00106 0.01397 0.01464 1.89466 A31 1.90439 0.00135 -0.00037 0.00843 0.00814 1.91253 A32 1.90483 0.00123 -0.00145 0.00138 -0.00008 1.90476 A33 1.92726 -0.00395 0.00482 -0.01352 -0.00894 1.91833 A34 1.87955 -0.00044 0.00116 0.00381 0.00491 1.88447 A35 1.92378 0.00238 -0.00271 0.00425 0.00159 1.92537 A36 1.92324 -0.00045 -0.00154 -0.00379 -0.00526 1.91797 A37 1.92737 -0.00391 0.00472 -0.01382 -0.00930 1.91808 A38 1.90379 0.00134 -0.00045 0.00862 0.00824 1.91204 A39 1.90536 0.00121 -0.00132 0.00134 0.00000 1.90535 A40 1.92346 0.00237 -0.00267 0.00450 0.00186 1.92533 A41 1.92354 -0.00045 -0.00151 -0.00375 -0.00520 1.91834 A42 1.87951 -0.00045 0.00114 0.00369 0.00479 1.88430 A43 1.91346 -0.00418 -0.00913 -0.00066 -0.00690 1.90656 A44 1.92126 0.00318 0.00616 0.00571 0.00758 1.92884 A45 2.33223 -0.00046 0.00481 -0.01116 -0.01459 2.31764 A46 2.00623 -0.00166 0.01986 0.01416 0.02629 2.03252 A47 1.92619 0.00225 0.00516 0.00176 0.00302 1.92922 A48 2.31990 0.00057 0.00805 -0.00290 -0.00103 2.31887 A49 2.02019 -0.00203 0.01187 0.00598 0.01173 2.03192 D1 -0.98403 -0.00250 0.00286 -0.02135 -0.01923 -1.00326 D2 -3.09271 -0.00023 0.00168 -0.01165 -0.01056 -3.10327 D3 1.03688 0.00161 -0.00462 -0.00555 -0.01040 1.02647 D4 2.58747 -0.00884 -0.07066 -0.17421 -0.24366 2.34381 D5 0.47880 -0.00657 -0.07185 -0.16451 -0.23499 0.24381 D6 -1.67480 -0.00472 -0.07814 -0.15841 -0.23484 -1.90964 D7 0.00086 0.00000 0.00005 0.00032 0.00034 0.00120 D8 -2.70116 -0.00641 -0.06751 -0.14879 -0.22334 -2.92450 D9 2.70318 0.00638 0.06751 0.14852 0.22303 2.92622 D10 0.00117 -0.00003 -0.00004 -0.00058 -0.00064 0.00052 D11 -1.21021 0.00044 -0.00620 0.01891 0.01377 -1.19643 D12 0.94404 -0.00117 -0.00227 0.00789 0.00662 0.95066 D13 2.97768 -0.00238 -0.00694 -0.00141 -0.00678 2.97090 D14 0.94947 0.00014 -0.00597 0.00449 -0.00126 0.94821 D15 3.10371 -0.00147 -0.00204 -0.00654 -0.00841 3.09530 D16 -1.14583 -0.00268 -0.00671 -0.01583 -0.02182 -1.16765 D17 3.09587 -0.00142 -0.00205 -0.00793 -0.01027 3.08560 D18 -1.03307 -0.00302 0.00189 -0.01895 -0.01742 -1.05049 D19 1.00057 -0.00423 -0.00279 -0.02825 -0.03083 0.96975 D20 -0.99921 0.00363 0.00114 0.01887 0.01921 -0.98000 D21 -3.11551 0.00230 0.00177 0.01645 0.01749 -3.09802 D22 1.11820 0.00138 0.00140 0.00633 0.00696 1.12516 D23 1.03206 0.00170 -0.00003 0.01742 0.01795 1.05001 D24 -1.08424 0.00036 0.00059 0.01500 0.01623 -1.06801 D25 -3.13371 -0.00055 0.00023 0.00488 0.00570 -3.12801 D26 3.12826 0.00197 -0.00021 0.01804 0.01787 -3.13706 D27 1.01196 0.00064 0.00042 0.01562 0.01615 1.02811 D28 -1.03751 -0.00028 0.00005 0.00549 0.00562 -1.03189 D29 0.98477 0.00247 -0.00268 0.02107 0.01907 1.00384 D30 -2.58679 0.00882 0.07091 0.17464 0.24429 -2.34251 D31 3.09161 0.00021 -0.00174 0.01161 0.01041 3.10202 D32 -0.47996 0.00656 0.07185 0.16518 0.23563 -0.24433 D33 -1.03782 -0.00162 0.00462 0.00537 0.01021 -1.02761 D34 1.67380 0.00472 0.07821 0.15894 0.23543 1.90923 D35 -0.95013 0.00119 0.00136 -0.00823 -0.00776 -0.95789 D36 1.20722 -0.00059 0.00556 -0.02165 -0.01726 1.18996 D37 -2.98782 0.00225 0.00629 0.00131 0.00588 -2.98194 D38 -3.10711 0.00149 0.00144 0.00581 0.00723 -3.09987 D39 -0.94976 -0.00029 0.00564 -0.00760 -0.00227 -0.95203 D40 1.13839 0.00256 0.00637 0.01536 0.02087 1.15925 D41 1.02767 0.00303 -0.00272 0.01846 0.01622 1.04389 D42 -3.09817 0.00125 0.00148 0.00504 0.00672 -3.09145 D43 -1.01003 0.00409 0.00221 0.02800 0.02986 -0.98017 D44 3.11388 -0.00234 -0.00187 -0.01694 -0.01809 3.09578 D45 -1.11975 -0.00141 -0.00151 -0.00677 -0.00751 -1.12726 D46 0.99687 -0.00367 -0.00131 -0.01912 -0.01964 0.97723 D47 1.08318 -0.00037 -0.00058 -0.01557 -0.01676 1.06642 D48 3.13274 0.00056 -0.00022 -0.00539 -0.00618 3.12656 D49 -1.03382 -0.00169 -0.00002 -0.01775 -0.01831 -1.05213 D50 -1.01486 -0.00067 -0.00061 -0.01596 -0.01669 -1.03155 D51 1.03470 0.00026 -0.00025 -0.00578 -0.00611 1.02859 D52 -3.13186 -0.00199 -0.00005 -0.01814 -0.01824 3.13308 D53 0.00432 -0.00001 0.00058 0.00020 0.00071 0.00503 D54 -2.10761 0.00073 -0.00211 0.00033 -0.00218 -2.10979 D55 2.14065 0.00036 -0.00235 -0.01161 -0.01426 2.12639 D56 2.11687 -0.00062 0.00338 0.00218 0.00583 2.12270 D57 0.00494 0.00012 0.00069 0.00231 0.00294 0.00788 D58 -2.02998 -0.00025 0.00045 -0.00963 -0.00915 -2.03913 D59 -2.12337 -0.00050 0.00393 0.01020 0.01429 -2.10908 D60 2.04789 0.00024 0.00124 0.01033 0.01140 2.05929 D61 0.01296 -0.00013 0.00100 -0.00161 -0.00069 0.01227 D62 -1.99199 0.00244 0.02586 -0.00800 0.01866 -1.97332 D63 1.36016 -0.00224 -0.06221 -0.03871 -0.10078 1.25938 D64 2.19400 -0.00042 0.02548 -0.02981 -0.00350 2.19051 D65 -0.73704 -0.00510 -0.06259 -0.06052 -0.12294 -0.85997 D66 0.10061 0.00061 0.02380 -0.02381 0.00066 0.10127 D67 -2.83043 -0.00406 -0.06427 -0.05452 -0.11878 -2.94921 D68 1.97378 -0.00251 -0.02715 0.00876 -0.01885 1.95493 D69 -1.41799 0.00293 0.07073 0.05706 0.12681 -1.29117 D70 -0.12187 -0.00071 -0.02538 0.02530 -0.00068 -0.12254 D71 2.76955 0.00473 0.07249 0.07360 0.14499 2.91454 D72 -2.21588 0.00027 -0.02701 0.03085 0.00330 -2.21258 D73 0.67554 0.00571 0.07086 0.07915 0.14896 0.82450 D74 0.00158 0.00000 0.00016 0.00019 0.00035 0.00194 D75 2.10617 0.00068 0.00094 0.00493 0.00581 2.11198 D76 -2.10500 0.00132 -0.00027 0.00994 0.00963 -2.09537 D77 -2.10387 -0.00067 -0.00076 -0.00434 -0.00504 -2.10891 D78 0.00071 0.00002 0.00002 0.00040 0.00042 0.00114 D79 2.07273 0.00066 -0.00120 0.00541 0.00424 2.07698 D80 2.10724 -0.00132 0.00047 -0.00932 -0.00881 2.09843 D81 -2.07136 -0.00064 0.00125 -0.00458 -0.00335 -2.07471 D82 0.00066 0.00001 0.00004 0.00043 0.00047 0.00113 D83 0.19209 0.00057 0.04167 -0.04236 0.00019 0.19229 D84 -2.75054 -0.00379 -0.03158 -0.07699 -0.11316 -2.86369 D85 -0.18335 -0.00061 -0.04095 0.04148 -0.00037 -0.18372 D86 2.78749 0.00342 0.02962 0.06530 0.09584 2.88333 Item Value Threshold Converged? Maximum Force 0.053052 0.000450 NO RMS Force 0.006019 0.000300 NO Maximum Displacement 0.327431 0.001800 NO RMS Displacement 0.053749 0.001200 NO Predicted change in Energy=-1.833259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.820535 0.254812 0.190208 2 6 0 -0.338687 0.129531 0.024988 3 6 0 -1.200053 2.548485 0.019825 4 6 0 -2.269209 1.515095 0.188363 5 1 0 -2.410408 -0.612936 0.489267 6 1 0 -3.274812 1.816000 0.486101 7 6 0 0.063758 0.814618 -1.284350 8 1 0 -0.335898 0.221211 -2.149367 9 6 0 -0.457673 2.266879 -1.289093 10 1 0 -1.148800 2.466107 -2.151637 11 1 0 -1.607258 3.586295 -0.018337 12 1 0 0.003528 -0.931585 -0.009074 13 6 0 -0.223700 2.342551 1.191467 14 1 0 0.631472 3.058408 1.097315 15 1 0 -0.752235 2.561139 2.151446 16 6 0 0.284982 0.910500 1.195715 17 1 0 1.400507 0.894115 1.104912 18 1 0 0.010154 0.411869 2.157148 19 8 0 1.935125 2.307747 -1.395737 20 6 0 0.784489 3.108697 -1.463989 21 8 0 0.956381 4.283299 -1.736636 22 6 0 1.560641 0.955488 -1.439190 23 8 0 2.449364 0.153839 -1.668281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496285 0.000000 3 C 2.382218 2.567745 0.000000 4 C 1.337768 2.381889 1.496461 0.000000 5 H 1.091042 2.249186 3.417589 2.153833 0.000000 6 H 2.154014 3.417255 2.249127 1.091067 2.578164 7 C 2.457288 1.531559 2.510853 2.846452 3.362309 8 H 2.771081 2.176289 3.296719 3.298001 3.458581 9 C 2.845020 2.511817 1.530914 2.455549 3.907566 10 H 3.290181 3.294476 2.173629 2.763212 4.248121 11 H 3.344810 3.682441 1.115493 2.184210 4.305375 12 H 2.185053 1.115454 3.682434 3.345229 2.485350 13 C 2.812659 2.504266 1.538966 2.423841 3.742950 14 H 3.833449 3.266407 2.185289 3.409099 4.806404 15 H 3.210430 3.256618 2.178189 2.692417 3.948053 16 C 2.423669 1.539311 2.504204 2.811438 3.175697 17 H 3.408886 2.185319 3.267608 3.833079 4.144067 18 H 2.691643 2.178879 3.255438 3.207603 3.113065 19 O 4.564509 3.454462 3.448348 4.562246 5.564825 20 C 4.203234 3.514827 2.540462 3.820328 5.279500 21 O 5.258583 4.694072 3.277948 4.666155 6.345315 22 C 3.818146 2.536428 3.505395 4.198790 4.684883 23 O 4.657920 3.262051 4.679986 5.250246 5.372182 6 7 8 9 10 6 H 0.000000 7 C 3.909387 0.000000 8 H 4.257494 1.122547 0.000000 9 C 3.360190 1.543041 2.222534 0.000000 10 H 3.449670 2.224837 2.387545 1.123090 0.000000 11 H 2.483775 3.475238 4.181081 2.162690 2.452749 12 H 4.306034 2.163142 2.454589 3.475820 4.178845 13 C 3.175544 2.923504 3.959020 2.492719 3.470939 14 H 4.144419 3.321027 4.418873 2.740018 3.751784 15 H 3.113198 3.939654 4.913816 3.465641 4.322363 16 C 3.741071 2.491758 3.471338 2.926700 3.959850 17 H 4.805352 2.738940 3.749432 3.326947 4.424392 18 H 3.943981 3.465399 4.324602 3.941637 4.912098 19 O 5.561166 2.396634 3.174766 2.395521 3.179160 20 C 4.685279 2.411331 3.172157 1.510699 2.150207 21 O 5.378765 3.610137 4.282627 2.503157 2.811797 22 C 5.275303 1.511448 2.154153 2.411610 3.182864 23 O 6.338006 2.505024 2.827308 3.613805 4.304301 11 12 13 14 15 11 H 0.000000 12 H 4.796452 0.000000 13 C 2.219180 3.494695 0.000000 14 H 2.556415 4.187893 1.119212 0.000000 15 H 2.547541 4.175900 1.117448 1.809175 0.000000 16 C 3.494907 2.219011 1.519718 2.177899 2.171140 17 H 4.190009 2.554544 2.177959 2.296876 2.916934 18 H 4.174415 2.549005 2.171350 2.917782 2.280490 19 O 4.010036 4.018355 3.369771 2.911754 4.457423 20 C 2.835219 4.364694 2.941916 2.566364 3.966448 21 O 3.163955 5.575609 3.705790 3.104384 4.582836 22 C 4.356094 2.833880 3.468165 3.423374 4.562913 23 O 5.564194 3.148528 4.484850 4.403382 5.534947 16 17 18 19 20 16 C 0.000000 17 H 1.119335 0.000000 18 H 1.117371 1.809100 0.000000 19 O 3.375040 2.921887 4.463503 0.000000 20 C 3.486488 3.447188 4.580951 1.403617 0.000000 21 O 4.519428 4.445022 5.571792 2.230909 1.218021 22 C 2.927807 2.549876 3.953881 1.403828 2.288959 23 O 3.668727 3.055930 4.544252 2.231153 3.397753 21 22 23 21 O 0.000000 22 C 3.395281 0.000000 23 O 4.391596 1.218586 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346534 0.647537 -0.680961 2 6 0 1.129910 1.277793 -0.079738 3 6 0 1.114070 -1.289681 -0.045999 4 6 0 2.338670 -0.690082 -0.662627 5 1 0 3.220666 1.259407 -0.908735 6 1 0 3.205472 -1.318464 -0.872909 7 6 0 -0.103718 0.762512 -0.826946 8 1 0 -0.099878 1.172013 -1.872129 9 6 0 -0.110771 -0.780422 -0.810274 10 1 0 -0.102595 -1.215384 -1.845684 11 1 0 1.116908 -2.404624 -0.080890 12 1 0 1.144705 2.391343 -0.143184 13 6 0 1.055148 -0.746476 1.392707 14 1 0 0.129588 -1.121863 1.897741 15 1 0 1.937550 -1.125747 1.963856 16 6 0 1.066169 0.773075 1.373078 17 1 0 0.146697 1.174772 1.869185 18 1 0 1.954547 1.154475 1.933289 19 8 0 -2.055950 0.010771 0.342467 20 6 0 -1.419952 -1.140380 -0.147939 21 8 0 -2.039276 -2.184840 -0.052467 22 6 0 -1.402064 1.148494 -0.156281 23 8 0 -1.996979 2.206550 -0.048833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3092947 0.8962128 0.6717643 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 475.6050893167 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000220 0.006430 -0.000751 Ang= -0.74 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) = -0.154216864656 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9967 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 -0.000239102 -0.007209709 0.008089186 2 6 0.005689591 -0.002499153 -0.001728589 3 6 0.002664831 0.005715118 -0.001570019 4 6 -0.004824277 0.005456227 0.008104878 5 1 -0.001596515 -0.004273296 -0.006147696 6 1 -0.003927551 0.002248271 -0.006178598 7 6 -0.001367210 -0.002414666 -0.002311792 8 1 -0.000091659 0.001493366 -0.000164245 9 6 -0.003178306 0.000962998 -0.002965042 10 1 0.000894609 -0.001636623 -0.000160915 11 1 -0.000549124 0.002303234 0.003485883 12 1 0.000921834 -0.002123679 0.003445978 13 6 -0.000779307 0.004741349 -0.000749261 14 1 0.000176068 0.000977855 -0.000215608 15 1 -0.000650821 0.001494703 0.000831407 16 6 0.002449519 -0.004171324 -0.000846632 17 1 0.000729237 -0.000657481 -0.000131758 18 1 0.000390851 -0.001581562 0.000831104 19 8 -0.000506866 -0.000572518 -0.005427858 20 6 0.001696346 -0.007530070 -0.001872842 21 8 0.002435245 0.002558916 0.003921389 22 6 -0.002662796 0.006140758 -0.001941309 23 8 0.002325401 0.000577283 0.003702339 ------------------------------------------------------------------- Cartesian Forces: Max 0.008104878 RMS 0.003310953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012244068 RMS 0.001995001 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.65D-02 DEPred=-1.83D-02 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 2.4000D+00 2.3242D+00 Trust test= 9.03D-01 RLast= 7.75D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00373 0.00443 0.00481 0.00527 0.00700 Eigenvalues --- 0.00747 0.01151 0.02095 0.02371 0.02980 Eigenvalues --- 0.03183 0.03544 0.04284 0.04525 0.04595 Eigenvalues --- 0.05046 0.05117 0.05166 0.05188 0.05533 Eigenvalues --- 0.05560 0.06434 0.07591 0.07841 0.07899 Eigenvalues --- 0.07911 0.08217 0.09002 0.09205 0.10540 Eigenvalues --- 0.12179 0.14786 0.15127 0.16145 0.18986 Eigenvalues --- 0.21135 0.24693 0.25024 0.25311 0.25718 Eigenvalues --- 0.26820 0.27151 0.27512 0.27691 0.29282 Eigenvalues --- 0.29752 0.30123 0.31461 0.31475 0.31538 Eigenvalues --- 0.31567 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31718 0.33300 0.36133 0.40595 Eigenvalues --- 0.62270 0.92213 0.97097 RFO step: Lambda=-7.53552910D-03 EMin= 3.72999454D-03 Quartic linear search produced a step of 0.25575. Iteration 1 RMS(Cart)= 0.04553814 RMS(Int)= 0.00394729 Iteration 2 RMS(Cart)= 0.00340319 RMS(Int)= 0.00185573 Iteration 3 RMS(Cart)= 0.00001013 RMS(Int)= 0.00185570 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00185570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82757 0.00612 -0.00439 0.02425 0.02082 2.84839 R2 2.52802 0.01224 -0.02831 0.04766 0.02169 2.54971 R3 2.06177 0.00258 -0.00577 0.00991 0.00413 2.06590 R4 2.89423 0.00386 -0.00157 0.01460 0.01269 2.90692 R5 2.10790 0.00220 -0.00159 0.00830 0.00671 2.11461 R6 2.90888 0.00116 -0.00160 0.00278 0.00070 2.90958 R7 2.82790 0.00616 -0.00433 0.02437 0.02100 2.84890 R8 2.89301 0.00404 -0.00176 0.01590 0.01382 2.90683 R9 2.10798 0.00222 -0.00154 0.00839 0.00685 2.11483 R10 2.90823 0.00117 -0.00159 0.00314 0.00108 2.90930 R11 2.06182 0.00255 -0.00577 0.00982 0.00405 2.06587 R12 2.12131 -0.00063 -0.00150 -0.00214 -0.00364 2.11767 R13 2.91592 0.00172 -0.00540 0.00650 0.00039 2.91632 R14 2.85622 0.00123 -0.00498 0.00692 0.00204 2.85827 R15 2.12233 -0.00072 -0.00143 -0.00246 -0.00389 2.11844 R16 2.85481 0.00159 -0.00448 0.00914 0.00467 2.85948 R17 2.11500 0.00078 0.00007 0.00285 0.00292 2.11793 R18 2.11167 0.00131 -0.00023 0.00483 0.00461 2.11628 R19 2.87185 0.00897 -0.00826 0.03074 0.02110 2.89295 R20 2.11524 0.00075 0.00009 0.00273 0.00282 2.11806 R21 2.11152 0.00132 -0.00025 0.00488 0.00462 2.11615 R22 2.65245 -0.00406 -0.00755 -0.01262 -0.02041 2.63205 R23 2.65285 -0.00438 -0.00191 -0.01318 -0.01527 2.63758 R24 2.30173 0.00193 -0.00419 0.00249 -0.00170 2.30002 R25 2.30279 0.00062 -0.00372 0.00097 -0.00275 2.30005 A1 1.99422 -0.00115 0.00193 -0.00296 -0.00198 1.99224 A2 2.09337 -0.00042 0.00150 0.00686 -0.00240 2.09096 A3 2.17526 0.00205 0.01372 0.02145 0.02451 2.19977 A4 1.89355 -0.00141 -0.00330 -0.01673 -0.02001 1.87354 A5 1.96802 -0.00044 -0.00201 0.00144 -0.00092 1.96709 A6 1.84917 0.00173 0.00649 0.00946 0.01677 1.86594 A7 1.89526 0.00149 0.00109 0.01766 0.01883 1.91409 A8 1.89314 -0.00065 0.00041 0.00061 0.00122 1.89436 A9 1.96228 -0.00081 -0.00264 -0.01328 -0.01644 1.94584 A10 1.89202 -0.00148 -0.00333 -0.01620 -0.01952 1.87250 A11 1.96656 -0.00041 -0.00199 0.00245 0.00012 1.96667 A12 1.84951 0.00177 0.00649 0.00965 0.01694 1.86645 A13 1.89537 0.00155 0.00108 0.01764 0.01880 1.91417 A14 1.89511 -0.00068 0.00044 -0.00016 0.00051 1.89562 A15 1.96290 -0.00084 -0.00265 -0.01422 -0.01739 1.94551 A16 1.99445 -0.00121 0.00184 -0.00335 -0.00244 1.99200 A17 2.17555 0.00206 0.01376 0.02135 0.02448 2.20002 A18 2.09299 -0.00037 0.00160 0.00710 -0.00204 2.09095 A19 1.90579 -0.00030 0.00361 0.00222 0.00576 1.91155 A20 1.91222 0.00124 -0.00291 0.00688 0.00380 1.91602 A21 1.97089 -0.00006 -0.00138 -0.00052 -0.00131 1.96958 A22 1.95503 0.00028 -0.00187 -0.00502 -0.00647 1.94856 A23 1.89961 0.00065 0.00288 0.00005 0.00302 1.90263 A24 1.82000 -0.00184 -0.00055 -0.00406 -0.00555 1.81445 A25 1.91173 0.00127 -0.00281 0.00585 0.00283 1.91455 A26 1.90244 -0.00028 0.00331 0.00368 0.00691 1.90935 A27 1.97709 -0.00019 -0.00177 -0.00519 -0.00624 1.97085 A28 1.95764 0.00024 -0.00225 -0.00551 -0.00728 1.95036 A29 1.82033 -0.00193 -0.00042 -0.00448 -0.00593 1.81441 A30 1.89466 0.00085 0.00374 0.00504 0.00884 1.90350 A31 1.91253 -0.00044 0.00208 -0.00813 -0.00604 1.90648 A32 1.90476 -0.00050 -0.00002 -0.00375 -0.00380 1.90096 A33 1.91833 0.00024 -0.00229 0.00351 0.00118 1.91951 A34 1.88447 -0.00025 0.00126 -0.00599 -0.00479 1.87967 A35 1.92537 -0.00008 0.00041 0.00300 0.00334 1.92871 A36 1.91797 0.00100 -0.00135 0.01109 0.00983 1.92781 A37 1.91808 0.00028 -0.00238 0.00331 0.00089 1.91897 A38 1.91204 -0.00046 0.00211 -0.00745 -0.00534 1.90670 A39 1.90535 -0.00049 0.00000 -0.00421 -0.00424 1.90111 A40 1.92533 -0.00007 0.00048 0.00332 0.00372 1.92905 A41 1.91834 0.00097 -0.00133 0.01085 0.00961 1.92795 A42 1.88430 -0.00025 0.00122 -0.00610 -0.00494 1.87936 A43 1.90656 -0.00074 -0.00177 0.00502 -0.00052 1.90603 A44 1.92884 0.00227 0.00194 0.01704 0.01596 1.94480 A45 2.31764 0.00140 -0.00373 0.00198 -0.00131 2.31633 A46 2.03252 -0.00357 0.00672 -0.02285 -0.01559 2.01692 A47 1.92922 0.00244 0.00077 0.01666 0.01469 1.94391 A48 2.31887 0.00117 -0.00026 0.00051 0.00079 2.31965 A49 2.03192 -0.00353 0.00300 -0.02108 -0.01750 2.01442 D1 -1.00326 -0.00029 -0.00492 -0.00589 -0.01140 -1.01466 D2 -3.10327 -0.00092 -0.00270 -0.01756 -0.02081 -3.12407 D3 1.02647 -0.00084 -0.00266 -0.00842 -0.01127 1.01521 D4 2.34381 -0.00292 -0.06232 -0.13472 -0.19597 2.14784 D5 0.24381 -0.00355 -0.06010 -0.14640 -0.20538 0.03842 D6 -1.90964 -0.00347 -0.06006 -0.13725 -0.19584 -2.10548 D7 0.00120 -0.00001 0.00009 -0.00076 -0.00067 0.00052 D8 -2.92450 -0.00243 -0.05712 -0.13357 -0.19424 -3.11874 D9 2.92622 0.00240 0.05704 0.13285 0.19347 3.11968 D10 0.00052 -0.00002 -0.00016 0.00004 -0.00010 0.00042 D11 -1.19643 0.00063 0.00352 0.01211 0.01630 -1.18013 D12 0.95066 0.00158 0.00169 0.01175 0.01448 0.96514 D13 2.97090 0.00006 -0.00173 0.01082 0.00924 2.98013 D14 0.94821 0.00014 -0.00032 0.01442 0.01420 0.96241 D15 3.09530 0.00109 -0.00215 0.01407 0.01238 3.10768 D16 -1.16765 -0.00043 -0.00558 0.01313 0.00714 -1.16051 D17 3.08560 -0.00033 -0.00263 0.00938 0.00640 3.09201 D18 -1.05049 0.00062 -0.00446 0.00903 0.00458 -1.04591 D19 0.96975 -0.00090 -0.00788 0.00809 -0.00066 0.96909 D20 -0.98000 -0.00019 0.00491 0.00422 0.00867 -0.97133 D21 -3.09802 0.00001 0.00447 0.00277 0.00691 -3.09112 D22 1.12516 0.00087 0.00178 0.01698 0.01839 1.14355 D23 1.05001 -0.00125 0.00459 -0.01003 -0.00536 1.04465 D24 -1.06801 -0.00105 0.00415 -0.01148 -0.00712 -1.07513 D25 -3.12801 -0.00019 0.00146 0.00272 0.00436 -3.12365 D26 -3.13706 -0.00033 0.00457 0.00414 0.00864 -3.12842 D27 1.02811 -0.00013 0.00413 0.00269 0.00688 1.03498 D28 -1.03189 0.00073 0.00144 0.01689 0.01835 -1.01354 D29 1.00384 0.00024 0.00488 0.00659 0.01207 1.01591 D30 -2.34251 0.00287 0.06247 0.13456 0.19602 -2.14649 D31 3.10202 0.00092 0.00266 0.01925 0.02244 3.12446 D32 -0.24433 0.00355 0.06026 0.14723 0.20639 -0.03794 D33 -1.02761 0.00084 0.00261 0.00967 0.01247 -1.01514 D34 1.90923 0.00347 0.06021 0.13765 0.19642 2.10564 D35 -0.95789 -0.00165 -0.00198 -0.00984 -0.01288 -0.97076 D36 1.18996 -0.00072 -0.00441 -0.01054 -0.01561 1.17435 D37 -2.98194 0.00004 0.00150 -0.00494 -0.00359 -2.98553 D38 -3.09987 -0.00119 0.00185 -0.01367 -0.01231 -3.11219 D39 -0.95203 -0.00026 -0.00058 -0.01437 -0.01504 -0.96707 D40 1.15925 0.00050 0.00534 -0.00877 -0.00302 1.15623 D41 1.04389 -0.00070 0.00415 -0.00705 -0.00293 1.04096 D42 -3.09145 0.00023 0.00172 -0.00775 -0.00566 -3.09711 D43 -0.98017 0.00099 0.00764 -0.00215 0.00636 -0.97381 D44 3.09578 -0.00005 -0.00463 -0.00339 -0.00769 3.08809 D45 -1.12726 -0.00090 -0.00192 -0.01759 -0.01915 -1.14641 D46 0.97723 0.00017 -0.00502 -0.00414 -0.00870 0.96853 D47 1.06642 0.00109 -0.00429 0.01052 0.00602 1.07244 D48 3.12656 0.00024 -0.00158 -0.00368 -0.00544 3.12112 D49 -1.05213 0.00131 -0.00468 0.00977 0.00501 -1.04713 D50 -1.03155 0.00013 -0.00427 -0.00251 -0.00684 -1.03840 D51 1.02859 -0.00072 -0.00156 -0.01670 -0.01830 1.01029 D52 3.13308 0.00036 -0.00467 -0.00325 -0.00786 3.12522 D53 0.00503 0.00005 0.00018 -0.00147 -0.00128 0.00375 D54 -2.10979 -0.00062 -0.00056 -0.00652 -0.00714 -2.11693 D55 2.12639 -0.00062 -0.00365 -0.00714 -0.01057 2.11581 D56 2.12270 0.00071 0.00149 0.00276 0.00432 2.12702 D57 0.00788 0.00004 0.00075 -0.00229 -0.00154 0.00634 D58 -2.03913 0.00004 -0.00234 -0.00291 -0.00497 -2.04410 D59 -2.10908 0.00054 0.00365 -0.00207 0.00149 -2.10759 D60 2.05929 -0.00014 0.00292 -0.00712 -0.00437 2.05492 D61 0.01227 -0.00013 -0.00018 -0.00774 -0.00780 0.00447 D62 -1.97332 -0.00074 0.00477 -0.08347 -0.07829 -2.05162 D63 1.25938 -0.00180 -0.02577 -0.02665 -0.05203 1.20734 D64 2.19051 -0.00078 -0.00089 -0.08598 -0.08689 2.10362 D65 -0.85997 -0.00184 -0.03144 -0.02917 -0.06063 -0.92060 D66 0.10127 -0.00042 0.00017 -0.07797 -0.07785 0.02342 D67 -2.94921 -0.00148 -0.03038 -0.02116 -0.05160 -3.00080 D68 1.95493 0.00083 -0.00482 0.09267 0.08764 2.04257 D69 -1.29117 0.00200 0.03243 0.04381 0.07576 -1.21541 D70 -0.12254 0.00062 -0.00017 0.09118 0.09121 -0.03133 D71 2.91454 0.00178 0.03708 0.04232 0.07933 2.99387 D72 -2.21258 0.00096 0.00084 0.09751 0.09857 -2.11401 D73 0.82450 0.00212 0.03810 0.04865 0.08669 0.91119 D74 0.00194 0.00003 0.00009 -0.00012 -0.00004 0.00190 D75 2.11198 -0.00041 0.00149 -0.00512 -0.00371 2.10827 D76 -2.09537 -0.00015 0.00246 -0.00383 -0.00144 -2.09680 D77 -2.10891 0.00047 -0.00129 0.00580 0.00458 -2.10433 D78 0.00114 0.00003 0.00011 0.00080 0.00090 0.00204 D79 2.07698 0.00029 0.00108 0.00209 0.00318 2.08015 D80 2.09843 0.00019 -0.00225 0.00442 0.00223 2.10066 D81 -2.07471 -0.00024 -0.00086 -0.00058 -0.00144 -2.07616 D82 0.00113 0.00001 0.00012 0.00071 0.00083 0.00196 D83 0.19229 -0.00093 0.00005 -0.14496 -0.14482 0.04746 D84 -2.86369 -0.00214 -0.02894 -0.10611 -0.13572 -2.99941 D85 -0.18372 0.00085 -0.00009 0.13965 0.13944 -0.04429 D86 2.88333 0.00193 0.02451 0.09403 0.11887 3.00220 Item Value Threshold Converged? Maximum Force 0.012244 0.000450 NO RMS Force 0.001995 0.000300 NO Maximum Displacement 0.291818 0.001800 NO RMS Displacement 0.045533 0.001200 NO Predicted change in Energy=-5.927021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.822387 0.247740 0.214816 2 6 0 -0.328385 0.125699 0.056618 3 6 0 -1.195997 2.557801 0.048041 4 6 0 -2.275873 1.518488 0.210732 5 1 0 -2.430893 -0.651911 0.339310 6 1 0 -3.316576 1.830605 0.331677 7 6 0 0.049692 0.808167 -1.269121 8 1 0 -0.364062 0.216564 -2.126212 9 6 0 -0.471455 2.260741 -1.275947 10 1 0 -1.169981 2.447387 -2.132649 11 1 0 -1.600357 3.601164 0.030394 12 1 0 0.019327 -0.937852 0.045310 13 6 0 -0.202780 2.357939 1.207243 14 1 0 0.648886 3.077284 1.091882 15 1 0 -0.719205 2.593764 2.172559 16 6 0 0.310497 0.915679 1.213505 17 1 0 1.425721 0.894936 1.103493 18 1 0 0.054816 0.413330 2.181112 19 8 0 1.917551 2.298731 -1.522582 20 6 0 0.776494 3.095357 -1.464968 21 8 0 0.952718 4.281157 -1.675217 22 6 0 1.544289 0.955870 -1.448318 23 8 0 2.439095 0.153524 -1.640615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507303 0.000000 3 C 2.399284 2.582236 0.000000 4 C 1.349248 2.399234 1.507572 0.000000 5 H 1.093229 2.259455 3.451385 2.179724 0.000000 6 H 2.179844 3.451326 2.259673 1.093210 2.635788 7 C 2.453737 1.538274 2.519499 2.846538 3.297299 8 H 2.758277 2.185011 3.301648 3.288059 3.332392 9 C 2.845973 2.520833 1.538229 2.452973 3.864194 10 H 3.282480 3.300213 2.183639 2.752687 4.160064 11 H 3.365823 3.701007 1.119118 2.196903 4.344407 12 H 2.196877 1.119005 3.700892 3.365845 2.484306 13 C 2.839186 2.514479 1.539536 2.448556 3.844085 14 H 3.857818 3.276993 2.182444 3.429357 4.894722 15 H 3.248631 3.274338 2.177660 2.725473 4.101839 16 C 2.448003 1.539683 2.514835 2.838705 3.276702 17 H 3.429113 2.182787 3.279101 3.858450 4.224948 18 H 2.723534 2.177854 3.273115 3.245904 3.271961 19 O 4.605676 3.501452 3.496877 4.604124 5.575114 20 C 4.205328 3.514946 2.543400 3.822490 5.252120 21 O 5.248037 4.680631 3.249085 4.648972 6.312076 22 C 3.821253 2.541835 3.509193 4.202693 4.645713 23 O 4.648841 3.246586 4.673970 5.246097 5.318422 6 7 8 9 10 6 H 0.000000 7 C 3.865191 0.000000 8 H 4.166976 1.120621 0.000000 9 C 3.296087 1.543248 2.216561 0.000000 10 H 3.325838 2.218181 2.371944 1.121032 0.000000 11 H 2.484162 3.494601 4.199392 2.185790 2.489011 12 H 4.344491 2.185688 2.489009 3.495366 4.197356 13 C 3.277258 2.932220 3.965277 2.499573 3.478269 14 H 4.225756 3.329003 4.423338 2.743815 3.755349 15 H 3.273774 3.952812 4.925103 3.473396 4.331217 16 C 3.843224 2.498601 3.478146 2.935645 3.966698 17 H 4.894952 2.744135 3.754265 3.335631 4.429490 18 H 4.098215 3.472756 4.332115 3.954889 4.924028 19 O 5.572567 2.403106 3.147308 2.402004 3.150735 20 C 4.645509 2.407870 3.166317 1.513172 2.157412 21 O 5.315986 3.611376 4.296304 2.503950 2.842148 22 C 5.249910 1.512530 2.155904 2.407410 3.171781 23 O 6.311124 2.505156 2.845605 3.611737 4.304571 11 12 13 14 15 11 H 0.000000 12 H 4.819363 0.000000 13 C 2.209933 3.501664 0.000000 14 H 2.541712 4.196781 1.120759 0.000000 15 H 2.525898 4.188427 1.119885 1.809234 0.000000 16 C 3.501849 2.210211 1.530884 2.191309 2.189986 17 H 4.199090 2.541025 2.191611 2.316517 2.937622 18 H 4.186583 2.527568 2.190042 2.938706 2.313758 19 O 4.060017 4.066572 3.457058 3.008501 4.549021 20 C 2.853308 4.372758 2.939979 2.560097 3.964886 21 O 3.144787 5.574001 3.652742 3.032897 4.521947 22 C 4.367261 2.853527 3.474198 3.428522 4.573494 23 O 5.567374 3.144634 4.466457 4.384035 5.519957 16 17 18 19 20 16 C 0.000000 17 H 1.120829 0.000000 18 H 1.119817 1.809030 0.000000 19 O 3.461449 3.018080 4.554324 0.000000 20 C 3.484590 3.443885 4.583448 1.392819 0.000000 21 O 4.481474 4.405843 5.535124 2.210026 1.217120 22 C 2.934137 2.555290 3.960510 1.395748 2.273146 23 O 3.641127 3.017738 4.511971 2.210848 3.383707 21 22 23 21 O 0.000000 22 C 3.385111 0.000000 23 O 4.387239 1.217134 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353640 0.664887 -0.671556 2 6 0 1.131086 1.288798 -0.048612 3 6 0 1.122390 -1.293385 -0.034565 4 6 0 2.349449 -0.684333 -0.663973 5 1 0 3.151473 1.303404 -1.060024 6 1 0 3.143289 -1.332327 -1.044799 7 6 0 -0.093356 0.768550 -0.820864 8 1 0 -0.080093 1.178181 -1.863850 9 6 0 -0.097176 -0.774684 -0.815435 10 1 0 -0.079365 -1.193747 -1.855042 11 1 0 1.136052 -2.412197 -0.056899 12 1 0 1.151312 2.407067 -0.083779 13 6 0 1.045912 -0.759467 1.407397 14 1 0 0.113530 -1.145433 1.895039 15 1 0 1.920433 -1.151691 1.986635 16 6 0 1.052681 0.771382 1.399406 17 1 0 0.124825 1.171033 1.884812 18 1 0 1.931692 1.161998 1.972774 19 8 0 -2.114044 0.003906 0.231304 20 6 0 -1.412908 -1.134113 -0.160187 21 8 0 -2.000540 -2.189697 -0.012496 22 6 0 -1.403771 1.139013 -0.162596 23 8 0 -1.985521 2.197517 -0.012427 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3041667 0.8943103 0.6712316 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 475.0954184068 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002114 0.002058 -0.001744 Ang= -0.39 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) = -0.158619205441 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9967 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 0.000777146 0.007000048 -0.001408515 2 6 -0.001441983 0.002285533 0.001270540 3 6 0.000106605 -0.002566050 0.001310461 4 6 0.005189401 -0.004839953 -0.001305953 5 1 0.000318981 0.000294277 -0.000317838 6 1 0.000431414 -0.000037581 -0.000334953 7 6 -0.000181442 -0.002566277 0.004503737 8 1 0.000203152 0.000179082 -0.000342982 9 6 -0.001885460 0.002004151 0.004527847 10 1 0.000604185 -0.000162468 -0.000254620 11 1 0.000285442 -0.000891740 0.001334668 12 1 -0.000347655 0.000824708 0.001343083 13 6 -0.000750780 -0.002186711 -0.002113124 14 1 -0.000102084 -0.000640436 0.000129505 15 1 0.000563727 -0.000493647 -0.000570285 16 6 -0.001933395 0.001191058 -0.002161260 17 1 -0.000530189 0.000453531 0.000121926 18 1 0.000102172 0.000714599 -0.000545936 19 8 0.002908060 -0.000635344 0.001496235 20 6 -0.006353786 -0.001546626 -0.006044293 21 8 0.000916614 0.008587196 0.002810468 22 6 -0.004513818 -0.001332645 -0.006487187 23 8 0.005633696 -0.005634704 0.003038476 ------------------------------------------------------------------- Cartesian Forces: Max 0.008587196 RMS 0.002730574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008013448 RMS 0.001588625 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.40D-03 DEPred=-5.93D-03 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 6.89D-01 DXNew= 3.9088D+00 2.0680D+00 Trust test= 7.43D-01 RLast= 6.89D-01 DXMaxT set to 2.32D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00437 0.00443 0.00507 0.00696 Eigenvalues --- 0.01114 0.01236 0.01786 0.02117 0.02957 Eigenvalues --- 0.03161 0.03533 0.04270 0.04520 0.04584 Eigenvalues --- 0.05040 0.05119 0.05163 0.05187 0.05561 Eigenvalues --- 0.05582 0.06473 0.07597 0.07866 0.07912 Eigenvalues --- 0.07952 0.08295 0.08870 0.09196 0.10580 Eigenvalues --- 0.12118 0.15417 0.15644 0.16006 0.19051 Eigenvalues --- 0.21125 0.24622 0.24981 0.25281 0.26195 Eigenvalues --- 0.27037 0.27149 0.27543 0.27733 0.29284 Eigenvalues --- 0.29751 0.30483 0.31461 0.31486 0.31554 Eigenvalues --- 0.31556 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31747 0.34212 0.37719 0.42623 Eigenvalues --- 0.65023 0.92240 0.96918 RFO step: Lambda=-3.38335222D-03 EMin= 3.66126755D-03 Quartic linear search produced a step of 0.01508. Iteration 1 RMS(Cart)= 0.03495100 RMS(Int)= 0.00247740 Iteration 2 RMS(Cart)= 0.00240116 RMS(Int)= 0.00070842 Iteration 3 RMS(Cart)= 0.00001035 RMS(Int)= 0.00070837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84839 -0.00364 0.00031 0.00031 0.00062 2.84901 R2 2.54971 -0.00720 0.00033 -0.01332 -0.01299 2.53672 R3 2.06590 -0.00046 0.00006 0.00074 0.00080 2.06670 R4 2.90692 -0.00255 0.00019 -0.00251 -0.00233 2.90458 R5 2.11461 -0.00091 0.00010 0.00037 0.00047 2.11508 R6 2.90958 -0.00305 0.00001 -0.01148 -0.01145 2.89813 R7 2.84890 -0.00377 0.00032 0.00000 0.00033 2.84923 R8 2.90683 -0.00256 0.00021 -0.00182 -0.00163 2.90521 R9 2.11483 -0.00096 0.00010 0.00031 0.00041 2.11524 R10 2.90930 -0.00305 0.00002 -0.01133 -0.01131 2.89799 R11 2.06587 -0.00046 0.00006 0.00070 0.00076 2.06663 R12 2.11767 0.00009 -0.00005 -0.00275 -0.00281 2.11486 R13 2.91632 0.00265 0.00001 0.00922 0.00912 2.92543 R14 2.85827 0.00034 0.00003 -0.00652 -0.00659 2.85167 R15 2.11844 -0.00021 -0.00006 -0.00377 -0.00383 2.11462 R16 2.85948 -0.00009 0.00007 -0.00624 -0.00610 2.85338 R17 2.11793 -0.00050 0.00004 0.00002 0.00006 2.11799 R18 2.11628 -0.00086 0.00007 -0.00018 -0.00011 2.11617 R19 2.89295 -0.00397 0.00032 -0.00738 -0.00702 2.88593 R20 2.11806 -0.00055 0.00004 -0.00016 -0.00012 2.11794 R21 2.11615 -0.00082 0.00007 -0.00006 0.00001 2.11616 R22 2.63205 0.00608 -0.00031 0.00533 0.00513 2.63718 R23 2.63758 0.00419 -0.00023 0.00156 0.00134 2.63892 R24 2.30002 0.00801 -0.00003 0.00679 0.00677 2.30679 R25 2.30005 0.00738 -0.00004 0.00550 0.00546 2.30551 A1 1.99224 0.00089 -0.00003 0.00035 0.00018 1.99242 A2 2.09096 -0.00056 -0.00004 -0.01064 -0.01077 2.08019 A3 2.19977 -0.00034 0.00037 0.00997 0.01025 2.21002 A4 1.87354 -0.00057 -0.00030 -0.02010 -0.02037 1.85318 A5 1.96709 0.00024 -0.00001 -0.00353 -0.00340 1.96369 A6 1.86594 0.00004 0.00025 0.02032 0.02057 1.88651 A7 1.91409 -0.00014 0.00028 0.01846 0.01871 1.93280 A8 1.89436 0.00077 0.00002 0.00304 0.00315 1.89751 A9 1.94584 -0.00033 -0.00025 -0.01825 -0.01846 1.92738 A10 1.87250 -0.00061 -0.00029 -0.01972 -0.01997 1.85253 A11 1.96667 0.00024 0.00000 -0.00263 -0.00249 1.96418 A12 1.86645 0.00008 0.00026 0.02028 0.02052 1.88697 A13 1.91417 -0.00010 0.00028 0.01848 0.01873 1.93290 A14 1.89562 0.00074 0.00001 0.00213 0.00222 1.89784 A15 1.94551 -0.00034 -0.00026 -0.01863 -0.01885 1.92667 A16 1.99200 0.00091 -0.00004 0.00016 0.00001 1.99201 A17 2.20002 -0.00036 0.00037 0.00991 0.01019 2.21021 A18 2.09095 -0.00056 -0.00003 -0.01037 -0.01049 2.08045 A19 1.91155 0.00051 0.00009 0.00493 0.00519 1.91674 A20 1.91602 -0.00126 0.00006 -0.00391 -0.00396 1.91206 A21 1.96958 -0.00037 -0.00002 -0.00346 -0.00373 1.96585 A22 1.94856 0.00027 -0.00010 -0.00092 -0.00122 1.94734 A23 1.90263 -0.00068 0.00005 -0.00130 -0.00142 1.90122 A24 1.81445 0.00155 -0.00008 0.00446 0.00493 1.81938 A25 1.91455 -0.00111 0.00004 -0.00325 -0.00331 1.91124 A26 1.90935 0.00053 0.00010 0.00670 0.00699 1.91633 A27 1.97085 -0.00038 -0.00009 -0.00639 -0.00682 1.96403 A28 1.95036 0.00020 -0.00011 -0.00214 -0.00250 1.94786 A29 1.81441 0.00143 -0.00009 0.00274 0.00328 1.81769 A30 1.90350 -0.00066 0.00013 0.00190 0.00190 1.90540 A31 1.90648 0.00019 -0.00009 0.00047 0.00041 1.90689 A32 1.90096 0.00020 -0.00006 -0.00019 -0.00020 1.90076 A33 1.91951 0.00007 0.00002 0.00058 0.00047 1.91998 A34 1.87967 0.00008 -0.00007 -0.00144 -0.00153 1.87814 A35 1.92871 0.00038 0.00005 0.00002 0.00017 1.92888 A36 1.92781 -0.00092 0.00015 0.00052 0.00064 1.92845 A37 1.91897 0.00011 0.00001 0.00063 0.00052 1.91949 A38 1.90670 0.00016 -0.00008 0.00083 0.00079 1.90749 A39 1.90111 0.00021 -0.00006 -0.00052 -0.00055 1.90057 A40 1.92905 0.00038 0.00006 0.00007 0.00021 1.92926 A41 1.92795 -0.00094 0.00014 0.00035 0.00048 1.92843 A42 1.87936 0.00010 -0.00007 -0.00140 -0.00150 1.87786 A43 1.90603 0.00171 -0.00001 0.01340 0.01545 1.92148 A44 1.94480 -0.00248 0.00024 -0.00938 -0.01130 1.93350 A45 2.31633 0.00078 -0.00002 0.00580 0.00152 2.31784 A46 2.01692 0.00193 -0.00024 0.01843 0.01388 2.03080 A47 1.94391 -0.00224 0.00022 -0.00953 -0.01125 1.93265 A48 2.31965 0.00055 0.00001 0.00681 0.00314 2.32279 A49 2.01442 0.00193 -0.00026 0.01668 0.01271 2.02713 D1 -1.01466 -0.00137 -0.00017 -0.01946 -0.01949 -1.03415 D2 -3.12407 -0.00097 -0.00031 -0.02674 -0.02703 3.13208 D3 1.01521 -0.00074 -0.00017 -0.01573 -0.01593 0.99928 D4 2.14784 -0.00075 -0.00295 -0.00401 -0.00690 2.14094 D5 0.03842 -0.00035 -0.00310 -0.01130 -0.01444 0.02398 D6 -2.10548 -0.00012 -0.00295 -0.00028 -0.00334 -2.10882 D7 0.00052 0.00000 -0.00001 0.00034 0.00032 0.00084 D8 -3.11874 0.00065 -0.00293 0.01580 0.01292 -3.10582 D9 3.11968 -0.00067 0.00292 -0.01654 -0.01368 3.10600 D10 0.00042 -0.00002 0.00000 -0.00107 -0.00109 -0.00066 D11 -1.18013 0.00014 0.00025 0.01627 0.01655 -1.16358 D12 0.96514 0.00000 0.00022 0.01580 0.01584 0.98097 D13 2.98013 0.00089 0.00014 0.01676 0.01720 2.99733 D14 0.96241 0.00000 0.00021 0.01049 0.01067 0.97308 D15 3.10768 -0.00014 0.00019 0.01002 0.00996 3.11764 D16 -1.16051 0.00075 0.00011 0.01097 0.01132 -1.14919 D17 3.09201 0.00000 0.00010 0.00140 0.00157 3.09358 D18 -1.04591 -0.00015 0.00007 0.00093 0.00085 -1.04505 D19 0.96909 0.00075 -0.00001 0.00189 0.00222 0.97131 D20 -0.97133 0.00120 0.00013 0.01399 0.01416 -0.95717 D21 -3.09112 0.00056 0.00010 0.01298 0.01306 -3.07805 D22 1.14355 0.00024 0.00028 0.01449 0.01473 1.15827 D23 1.04465 0.00095 -0.00008 0.00256 0.00262 1.04727 D24 -1.07513 0.00031 -0.00011 0.00155 0.00152 -1.07361 D25 -3.12365 -0.00002 0.00007 0.00305 0.00318 -3.12047 D26 -3.12842 0.00108 0.00013 0.01610 0.01631 -3.11211 D27 1.03498 0.00044 0.00010 0.01509 0.01521 1.05020 D28 -1.01354 0.00011 0.00028 0.01659 0.01688 -0.99666 D29 1.01591 0.00133 0.00018 0.01804 0.01809 1.03400 D30 -2.14649 0.00072 0.00296 0.00391 0.00679 -2.13970 D31 3.12446 0.00094 0.00034 0.02618 0.02648 -3.13225 D32 -0.03794 0.00034 0.00311 0.01205 0.01518 -0.02276 D33 -1.01514 0.00073 0.00019 0.01522 0.01544 -0.99971 D34 2.10564 0.00012 0.00296 0.00108 0.00413 2.10978 D35 -0.97076 -0.00003 -0.00019 -0.01395 -0.01393 -0.98469 D36 1.17435 -0.00015 -0.00024 -0.01434 -0.01464 1.15971 D37 -2.98553 -0.00087 -0.00005 -0.01145 -0.01185 -2.99738 D38 -3.11219 0.00011 -0.00019 -0.00950 -0.00942 -3.12160 D39 -0.96707 -0.00001 -0.00023 -0.00990 -0.01012 -0.97720 D40 1.15623 -0.00072 -0.00005 -0.00700 -0.00734 1.14889 D41 1.04096 0.00012 -0.00004 0.00059 0.00073 1.04169 D42 -3.09711 0.00000 -0.00009 0.00019 0.00002 -3.09709 D43 -0.97381 -0.00071 0.00010 0.00309 0.00281 -0.97100 D44 3.08809 -0.00056 -0.00012 -0.01305 -0.01316 3.07493 D45 -1.14641 -0.00025 -0.00029 -0.01462 -0.01488 -1.16129 D46 0.96853 -0.00121 -0.00013 -0.01374 -0.01392 0.95460 D47 1.07244 -0.00027 0.00009 -0.00161 -0.00160 1.07084 D48 3.12112 0.00005 -0.00008 -0.00318 -0.00332 3.11780 D49 -1.04713 -0.00091 0.00008 -0.00230 -0.00237 -1.04950 D50 -1.03840 -0.00042 -0.00010 -0.01432 -0.01447 -1.05286 D51 1.01029 -0.00010 -0.00028 -0.01589 -0.01619 0.99410 D52 3.12522 -0.00106 -0.00012 -0.01501 -0.01523 3.10999 D53 0.00375 0.00002 -0.00002 -0.00117 -0.00121 0.00253 D54 -2.11693 -0.00003 -0.00011 -0.00599 -0.00612 -2.12305 D55 2.11581 -0.00019 -0.00016 -0.00878 -0.00904 2.10677 D56 2.12702 -0.00002 0.00007 0.00176 0.00182 2.12883 D57 0.00634 -0.00006 -0.00002 -0.00306 -0.00309 0.00326 D58 -2.04410 -0.00022 -0.00007 -0.00585 -0.00601 -2.05011 D59 -2.10759 0.00020 0.00002 0.00234 0.00238 -2.10521 D60 2.05492 0.00016 -0.00007 -0.00248 -0.00252 2.05240 D61 0.00447 0.00000 -0.00012 -0.00527 -0.00544 -0.00097 D62 -2.05162 0.00104 -0.00118 -0.01106 -0.01217 -2.06379 D63 1.20734 -0.00167 -0.00078 -0.16881 -0.16949 1.03786 D64 2.10362 0.00112 -0.00131 -0.01411 -0.01528 2.08834 D65 -0.92060 -0.00159 -0.00091 -0.17185 -0.17260 -1.09320 D66 0.02342 0.00030 -0.00117 -0.01479 -0.01582 0.00760 D67 -3.00080 -0.00241 -0.00078 -0.17254 -0.17313 3.10925 D68 2.04257 -0.00091 0.00132 0.01868 0.01994 2.06251 D69 -1.21541 0.00171 0.00114 0.18741 0.18837 -1.02703 D70 -0.03133 -0.00026 0.00138 0.02419 0.02540 -0.00593 D71 2.99387 0.00235 0.00120 0.19293 0.19384 -3.09548 D72 -2.11401 -0.00095 0.00149 0.02429 0.02562 -2.08839 D73 0.91119 0.00166 0.00131 0.19303 0.19406 1.10525 D74 0.00190 0.00002 0.00000 0.00001 0.00000 0.00190 D75 2.10827 0.00054 -0.00006 0.00150 0.00146 2.10973 D76 -2.09680 0.00030 -0.00002 0.00002 0.00004 -2.09676 D77 -2.10433 -0.00051 0.00007 -0.00097 -0.00093 -2.10525 D78 0.00204 0.00001 0.00001 0.00052 0.00054 0.00258 D79 2.08015 -0.00024 0.00005 -0.00095 -0.00089 2.07927 D80 2.10066 -0.00027 0.00003 0.00048 0.00047 2.10113 D81 -2.07616 0.00025 -0.00002 0.00197 0.00193 -2.07423 D82 0.00196 0.00001 0.00001 0.00049 0.00050 0.00246 D83 0.04746 0.00050 -0.00218 -0.03416 -0.03635 0.01111 D84 -2.99941 -0.00160 -0.00205 -0.17094 -0.17368 3.11010 D85 -0.04429 -0.00051 0.00210 0.03041 0.03250 -0.01179 D86 3.00220 0.00164 0.00179 0.15788 0.16010 -3.12088 Item Value Threshold Converged? Maximum Force 0.008013 0.000450 NO RMS Force 0.001589 0.000300 NO Maximum Displacement 0.282160 0.001800 NO RMS Displacement 0.034785 0.001200 NO Predicted change in Energy=-2.198770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.821056 0.251485 0.195105 2 6 0 -0.324633 0.130949 0.056759 3 6 0 -1.191942 2.556347 0.046214 4 6 0 -2.273163 1.515425 0.190231 5 1 0 -2.419955 -0.655192 0.318926 6 1 0 -3.311523 1.837546 0.308715 7 6 0 0.037329 0.800464 -1.278615 8 1 0 -0.385918 0.206886 -2.127728 9 6 0 -0.485671 2.257496 -1.286216 10 1 0 -1.189563 2.438151 -2.137142 11 1 0 -1.597009 3.599784 0.054972 12 1 0 0.022997 -0.932813 0.073889 13 6 0 -0.188623 2.363080 1.189798 14 1 0 0.661096 3.082605 1.061595 15 1 0 -0.693326 2.604249 2.159914 16 6 0 0.324487 0.924711 1.197190 17 1 0 1.438433 0.903982 1.075497 18 1 0 0.080953 0.426633 2.170131 19 8 0 1.888682 2.284692 -1.576754 20 6 0 0.755724 3.094141 -1.483416 21 8 0 0.945668 4.299225 -1.525905 22 6 0 1.527248 0.939784 -1.473384 23 8 0 2.440898 0.132537 -1.518711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507630 0.000000 3 C 2.393814 2.575829 0.000000 4 C 1.342375 2.394026 1.507747 0.000000 5 H 1.093652 2.253247 3.449112 2.179378 0.000000 6 H 2.179447 3.449271 2.253488 1.093614 2.647403 7 C 2.434507 1.537040 2.519803 2.829674 3.272509 8 H 2.730781 2.186665 3.300859 3.262960 3.296452 9 C 2.828718 2.520261 1.537369 2.434275 3.847296 10 H 3.258784 3.299165 2.186555 2.728055 4.137017 11 H 3.358712 3.694829 1.119337 2.195458 4.341859 12 H 2.194945 1.119254 3.694738 3.358535 2.470856 13 C 2.848347 2.506927 1.533553 2.462308 3.853210 14 H 3.863563 3.270112 2.177543 3.438779 4.900567 15 H 3.266152 3.267478 2.172243 2.749741 4.122432 16 C 2.461861 1.533622 2.507297 2.847928 3.286245 17 H 3.438766 2.178029 3.272401 3.864390 4.229726 18 H 2.747552 2.172158 3.266033 3.263025 3.294214 19 O 4.586455 3.493671 3.492573 4.586389 5.549853 20 C 4.187830 3.509960 2.534245 3.803630 5.233629 21 O 5.196233 4.636056 3.174674 4.588631 6.267141 22 C 3.803782 2.534762 3.509481 4.188330 4.619171 23 O 4.595167 3.182808 4.639113 5.201465 5.255979 6 7 8 9 10 6 H 0.000000 7 C 3.848372 0.000000 8 H 4.141796 1.119136 0.000000 9 C 3.271942 1.548072 2.218804 0.000000 10 H 3.293275 2.219088 2.371598 1.119006 0.000000 11 H 2.471726 3.505098 4.212206 2.198999 2.514114 12 H 4.341550 2.198573 2.512617 3.505239 4.209794 13 C 3.287096 2.930168 3.961574 2.496003 3.475061 14 H 4.230686 3.327738 4.420156 2.740091 3.751291 15 H 3.296927 3.951074 4.921963 3.469751 4.328803 16 C 3.852691 2.495498 3.474914 2.932572 3.962401 17 H 4.901182 2.741469 3.751646 3.333447 4.425053 18 H 4.118791 3.469223 4.328724 3.952146 4.920673 19 O 5.549511 2.391511 3.129641 2.392218 3.132599 20 C 4.618795 2.412258 3.170918 1.509942 2.154489 21 O 5.248749 3.623197 4.345405 2.504963 2.897657 22 C 5.234077 1.509041 2.150700 2.413140 3.172813 23 O 6.271913 2.506175 2.892631 3.624129 4.344946 11 12 13 14 15 11 H 0.000000 12 H 4.813441 0.000000 13 C 2.191077 3.486107 0.000000 14 H 2.525826 4.184055 1.120792 0.000000 15 H 2.497701 4.168385 1.119828 1.808200 0.000000 16 C 3.486090 2.191597 1.527167 2.188195 2.187151 17 H 4.186016 2.525964 2.188457 2.313190 2.934496 18 H 4.166335 2.499137 2.187133 2.935917 2.311196 19 O 4.067190 4.069120 3.460513 3.017370 4.553194 20 C 2.856163 4.379320 2.927852 2.546796 3.951404 21 O 3.074669 5.548413 3.522827 2.873378 4.375443 22 C 4.378636 2.857175 3.473114 3.430456 4.571898 23 O 5.550042 3.085059 4.384714 4.304484 5.428168 16 17 18 19 20 16 C 0.000000 17 H 1.120765 0.000000 18 H 1.119824 1.807993 0.000000 19 O 3.462805 3.023825 4.556250 0.000000 20 C 3.475347 3.436703 4.573765 1.395533 0.000000 21 O 4.380463 4.305553 5.422673 2.224906 1.220701 22 C 2.928964 2.550680 3.953518 1.396458 2.288362 23 O 3.533108 2.886170 4.389008 2.222629 3.407660 21 22 23 21 O 0.000000 22 C 3.409815 0.000000 23 O 4.426855 1.220023 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.340485 0.674452 -0.649528 2 6 0 1.113739 1.289501 -0.025222 3 6 0 1.116047 -1.286325 -0.027875 4 6 0 2.342127 -0.667922 -0.650455 5 1 0 3.135928 1.328122 -1.018391 6 1 0 3.138782 -1.319278 -1.020682 7 6 0 -0.084547 0.775260 -0.838953 8 1 0 -0.043477 1.189292 -1.877873 9 6 0 -0.082283 -0.772807 -0.842617 10 1 0 -0.036637 -1.182291 -1.883008 11 1 0 1.149552 -2.405143 -0.034128 12 1 0 1.145465 2.408295 -0.030255 13 6 0 0.995413 -0.763421 1.408719 14 1 0 0.051291 -1.156660 1.867165 15 1 0 1.853751 -1.156326 2.011128 16 6 0 0.995646 0.763745 1.410616 17 1 0 0.052987 1.156523 1.872390 18 1 0 1.855590 1.154869 2.011884 19 8 0 -2.128418 -0.002966 0.128665 20 6 0 -1.406899 -1.145235 -0.220831 21 8 0 -1.917811 -2.216910 0.063056 22 6 0 -1.409490 1.143124 -0.217335 23 8 0 -1.931854 2.209923 0.061110 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2914576 0.9134123 0.6800965 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 475.9691402691 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.001848 0.005213 -0.002128 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.159402402250 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9966 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 0.003157665 -0.001915023 0.002713738 2 6 -0.002271787 -0.001100741 -0.001482651 3 6 -0.002577626 -0.000597636 -0.001555126 4 6 0.001371821 0.003562764 0.002578131 5 1 -0.000431860 0.000719930 -0.000878709 6 1 0.000120325 -0.000829001 -0.000845528 7 6 -0.000619132 -0.001889413 -0.000436237 8 1 -0.000986482 -0.000319044 -0.000647280 9 6 -0.000948661 0.000934304 -0.000204715 10 1 -0.000721702 -0.000279183 -0.000675012 11 1 0.000125811 -0.000740276 -0.000927224 12 1 -0.000315563 0.000604516 -0.000878924 13 6 -0.000447715 -0.002042280 0.000715378 14 1 0.000093196 -0.000241878 0.000152200 15 1 0.000468920 -0.000430065 -0.000166936 16 6 -0.001681081 0.001248265 0.000691533 17 1 -0.000109509 0.000270930 0.000090516 18 1 0.000090363 0.000622094 -0.000152988 19 8 0.005843198 0.002255554 -0.004379479 20 6 -0.001373163 0.001875972 0.005974712 21 8 0.001119824 -0.002217680 -0.002606634 22 6 -0.000018383 -0.000665330 0.005041005 23 8 0.000111542 0.001173218 -0.002119769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974712 RMS 0.001822855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985268 RMS 0.000863528 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -7.83D-04 DEPred=-2.20D-03 R= 3.56D-01 Trust test= 3.56D-01 RLast= 5.23D-01 DXMaxT set to 2.32D+00 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00441 0.00443 0.00680 0.00691 Eigenvalues --- 0.01108 0.01235 0.02093 0.02616 0.03142 Eigenvalues --- 0.03191 0.03527 0.04269 0.04528 0.04579 Eigenvalues --- 0.05053 0.05149 0.05169 0.05204 0.05560 Eigenvalues --- 0.05575 0.06466 0.07603 0.07875 0.07921 Eigenvalues --- 0.07946 0.08216 0.08994 0.09513 0.10585 Eigenvalues --- 0.12072 0.15411 0.15619 0.16012 0.19097 Eigenvalues --- 0.21490 0.24619 0.24817 0.25232 0.26340 Eigenvalues --- 0.27004 0.27114 0.27554 0.27748 0.29290 Eigenvalues --- 0.29706 0.30071 0.31461 0.31464 0.31529 Eigenvalues --- 0.31561 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31583 0.31695 0.34251 0.35759 0.40816 Eigenvalues --- 0.64119 0.92181 0.95507 RFO step: Lambda=-5.98420556D-04 EMin= 3.77127517D-03 Quartic linear search produced a step of -0.34879. Iteration 1 RMS(Cart)= 0.01545520 RMS(Int)= 0.00038201 Iteration 2 RMS(Cart)= 0.00031570 RMS(Int)= 0.00012269 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00012269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84901 -0.00218 -0.00022 -0.01117 -0.01136 2.83764 R2 2.53672 0.00122 0.00453 -0.00682 -0.00223 2.53449 R3 2.06670 -0.00046 -0.00028 -0.00126 -0.00154 2.06517 R4 2.90458 0.00041 0.00081 -0.00271 -0.00191 2.90267 R5 2.11508 -0.00069 -0.00016 -0.00293 -0.00309 2.11199 R6 2.89813 0.00026 0.00399 -0.00516 -0.00117 2.89695 R7 2.84923 -0.00225 -0.00012 -0.01158 -0.01167 2.83756 R8 2.90521 0.00034 0.00057 -0.00293 -0.00236 2.90284 R9 2.11524 -0.00074 -0.00014 -0.00314 -0.00329 2.11195 R10 2.89799 0.00030 0.00394 -0.00514 -0.00121 2.89679 R11 2.06663 -0.00045 -0.00027 -0.00124 -0.00151 2.06512 R12 2.11486 0.00103 0.00098 0.00256 0.00354 2.11840 R13 2.92543 0.00060 -0.00318 0.00901 0.00583 2.93126 R14 2.85167 0.00292 0.00230 0.00718 0.00938 2.86105 R15 2.11462 0.00092 0.00134 0.00177 0.00310 2.11772 R16 2.85338 0.00256 0.00213 0.00531 0.00756 2.86093 R17 2.11799 -0.00010 -0.00002 -0.00115 -0.00117 2.11682 R18 2.11617 -0.00045 0.00004 -0.00248 -0.00244 2.11373 R19 2.88593 -0.00181 0.00245 -0.01102 -0.00861 2.87732 R20 2.11794 -0.00012 0.00004 -0.00128 -0.00124 2.11670 R21 2.11616 -0.00043 0.00000 -0.00236 -0.00237 2.11380 R22 2.63718 0.00197 -0.00179 0.01487 0.01312 2.65030 R23 2.63892 0.00200 -0.00047 0.01037 0.00982 2.64874 R24 2.30679 -0.00192 -0.00236 0.00445 0.00209 2.30888 R25 2.30551 -0.00061 -0.00190 0.00479 0.00289 2.30840 A1 1.99242 0.00009 -0.00006 0.00262 0.00255 1.99496 A2 2.08019 0.00070 0.00376 0.00104 0.00452 2.08471 A3 2.21002 -0.00075 -0.00357 -0.00266 -0.00651 2.20351 A4 1.85318 0.00095 0.00710 -0.00072 0.00639 1.85957 A5 1.96369 0.00013 0.00119 0.00036 0.00151 1.96521 A6 1.88651 -0.00140 -0.00717 -0.00506 -0.01222 1.87429 A7 1.93280 -0.00055 -0.00652 0.00095 -0.00559 1.92721 A8 1.89751 0.00015 -0.00110 0.00237 0.00126 1.89877 A9 1.92738 0.00071 0.00644 0.00194 0.00837 1.93575 A10 1.85253 0.00098 0.00696 -0.00003 0.00694 1.85947 A11 1.96418 0.00010 0.00087 0.00053 0.00137 1.96555 A12 1.88697 -0.00141 -0.00716 -0.00484 -0.01199 1.87498 A13 1.93290 -0.00058 -0.00653 0.00088 -0.00567 1.92722 A14 1.89784 0.00015 -0.00077 0.00110 0.00032 1.89816 A15 1.92667 0.00074 0.00657 0.00218 0.00874 1.93541 A16 1.99201 0.00017 0.00000 0.00291 0.00294 1.99495 A17 2.21021 -0.00079 -0.00355 -0.00289 -0.00668 2.20353 A18 2.08045 0.00065 0.00366 0.00083 0.00425 2.08471 A19 1.91674 -0.00030 -0.00181 -0.00234 -0.00421 1.91252 A20 1.91206 -0.00014 0.00138 -0.00208 -0.00067 1.91139 A21 1.96585 0.00106 0.00130 0.00736 0.00876 1.97461 A22 1.94734 -0.00007 0.00043 -0.00229 -0.00179 1.94554 A23 1.90122 0.00008 0.00049 -0.00139 -0.00083 1.90039 A24 1.81938 -0.00061 -0.00172 0.00094 -0.00102 1.81836 A25 1.91124 -0.00014 0.00115 -0.00116 -0.00001 1.91123 A26 1.91633 -0.00025 -0.00244 -0.00102 -0.00350 1.91283 A27 1.96403 0.00099 0.00238 0.00607 0.00851 1.97254 A28 1.94786 -0.00016 0.00087 -0.00298 -0.00206 1.94580 A29 1.81769 -0.00039 -0.00115 0.00135 0.00009 1.81778 A30 1.90540 -0.00004 -0.00066 -0.00216 -0.00279 1.90260 A31 1.90689 0.00005 -0.00014 0.00214 0.00199 1.90888 A32 1.90076 0.00022 0.00007 0.00323 0.00330 1.90406 A33 1.91998 0.00029 -0.00016 0.00220 0.00206 1.92203 A34 1.87814 0.00006 0.00053 0.00024 0.00076 1.87890 A35 1.92888 -0.00043 -0.00006 -0.00340 -0.00348 1.92540 A36 1.92845 -0.00018 -0.00022 -0.00430 -0.00452 1.92392 A37 1.91949 0.00034 -0.00018 0.00249 0.00234 1.92183 A38 1.90749 0.00004 -0.00028 0.00222 0.00194 1.90943 A39 1.90057 0.00019 0.00019 0.00289 0.00307 1.90363 A40 1.92926 -0.00046 -0.00007 -0.00344 -0.00355 1.92571 A41 1.92843 -0.00018 -0.00017 -0.00455 -0.00470 1.92373 A42 1.87786 0.00008 0.00052 0.00049 0.00100 1.87886 A43 1.92148 -0.00271 -0.00539 -0.00151 -0.00748 1.91400 A44 1.93350 0.00188 0.00394 -0.00032 0.00337 1.93688 A45 2.31784 0.00119 -0.00053 0.00564 0.00517 2.32302 A46 2.03080 -0.00299 -0.00484 -0.00364 -0.00841 2.02239 A47 1.93265 0.00186 0.00393 0.00032 0.00425 1.93690 A48 2.32279 0.00053 -0.00109 0.00300 0.00270 2.32549 A49 2.02713 -0.00233 -0.00443 -0.00297 -0.00661 2.02053 D1 -1.03415 0.00058 0.00680 0.00028 0.00707 -1.02709 D2 3.13208 0.00056 0.00943 -0.00063 0.00882 3.14090 D3 0.99928 0.00056 0.00556 0.00020 0.00579 1.00507 D4 2.14094 -0.00019 0.00241 -0.02947 -0.02715 2.11379 D5 0.02398 -0.00022 0.00504 -0.03038 -0.02539 -0.00141 D6 -2.10882 -0.00022 0.00116 -0.02955 -0.02842 -2.13724 D7 0.00084 -0.00001 -0.00011 -0.00245 -0.00257 -0.00173 D8 -3.10582 -0.00087 -0.00451 -0.03156 -0.03594 3.14142 D9 3.10600 0.00087 0.00477 0.03001 0.03464 3.14064 D10 -0.00066 0.00001 0.00038 0.00090 0.00127 0.00060 D11 -1.16358 -0.00024 -0.00577 0.00643 0.00064 -1.16294 D12 0.98097 -0.00063 -0.00552 0.00066 -0.00477 0.97620 D13 2.99733 -0.00085 -0.00600 0.00487 -0.00124 2.99609 D14 0.97308 0.00019 -0.00372 0.00697 0.00325 0.97633 D15 3.11764 -0.00019 -0.00347 0.00121 -0.00217 3.11547 D16 -1.14919 -0.00041 -0.00395 0.00541 0.00137 -1.14782 D17 3.09358 0.00082 -0.00055 0.01153 0.01093 3.10451 D18 -1.04505 0.00043 -0.00030 0.00576 0.00552 -1.03954 D19 0.97131 0.00021 -0.00077 0.00996 0.00905 0.98036 D20 -0.95717 -0.00058 -0.00494 0.00275 -0.00224 -0.95941 D21 -3.07805 -0.00025 -0.00456 0.00401 -0.00056 -3.07862 D22 1.15827 -0.00048 -0.00514 0.00052 -0.00463 1.15364 D23 1.04727 -0.00012 -0.00091 0.00048 -0.00048 1.04679 D24 -1.07361 0.00021 -0.00053 0.00174 0.00119 -1.07242 D25 -3.12047 -0.00002 -0.00111 -0.00175 -0.00288 -3.12334 D26 -3.11211 -0.00026 -0.00569 0.00441 -0.00131 -3.11341 D27 1.05020 0.00007 -0.00531 0.00567 0.00036 1.05056 D28 -0.99666 -0.00016 -0.00589 0.00218 -0.00370 -1.00037 D29 1.03400 -0.00056 -0.00631 0.00153 -0.00477 1.02923 D30 -2.13970 0.00020 -0.00237 0.02820 0.02590 -2.11380 D31 -3.13225 -0.00057 -0.00924 0.00291 -0.00636 -3.13860 D32 -0.02276 0.00019 -0.00529 0.02957 0.02431 0.00155 D33 -0.99971 -0.00055 -0.00538 0.00263 -0.00279 -1.00250 D34 2.10978 0.00021 -0.00144 0.02930 0.02787 2.13765 D35 -0.98469 0.00072 0.00486 0.00499 0.00981 -0.97489 D36 1.15971 0.00026 0.00511 -0.00016 0.00495 1.16467 D37 -2.99738 0.00070 0.00413 0.00048 0.00467 -2.99271 D38 -3.12160 0.00031 0.00328 0.00385 0.00708 -3.11452 D39 -0.97720 -0.00015 0.00353 -0.00130 0.00223 -0.97497 D40 1.14889 0.00029 0.00256 -0.00066 0.00194 1.15084 D41 1.04169 -0.00034 -0.00025 -0.00012 -0.00040 1.04130 D42 -3.09709 -0.00080 -0.00001 -0.00527 -0.00525 -3.10233 D43 -0.97100 -0.00036 -0.00098 -0.00463 -0.00554 -0.97653 D44 3.07493 0.00026 0.00459 -0.00200 0.00261 3.07754 D45 -1.16129 0.00049 0.00519 0.00134 0.00654 -1.15474 D46 0.95460 0.00058 0.00486 -0.00055 0.00434 0.95894 D47 1.07084 -0.00022 0.00056 0.00001 0.00058 1.07141 D48 3.11780 0.00000 0.00116 0.00335 0.00451 3.12231 D49 -1.04950 0.00009 0.00083 0.00146 0.00231 -1.04719 D50 -1.05286 -0.00007 0.00505 -0.00315 0.00189 -1.05097 D51 0.99410 0.00016 0.00565 0.00019 0.00583 0.99993 D52 3.10999 0.00025 0.00531 -0.00170 0.00363 3.11362 D53 0.00253 -0.00005 0.00042 -0.00415 -0.00374 -0.00121 D54 -2.12305 0.00046 0.00213 -0.00009 0.00204 -2.12100 D55 2.10677 0.00083 0.00315 0.00315 0.00630 2.11307 D56 2.12883 -0.00058 -0.00063 -0.01005 -0.01069 2.11815 D57 0.00326 -0.00007 0.00108 -0.00599 -0.00491 -0.00165 D58 -2.05011 0.00029 0.00210 -0.00276 -0.00065 -2.05076 D59 -2.10521 -0.00088 -0.00083 -0.01227 -0.01313 -2.11834 D60 2.05240 -0.00037 0.00088 -0.00822 -0.00735 2.04505 D61 -0.00097 0.00000 0.00190 -0.00498 -0.00309 -0.00406 D62 -2.06379 -0.00074 0.00425 -0.03468 -0.03050 -2.09429 D63 1.03786 0.00117 0.05911 -0.02312 0.03599 1.07385 D64 2.08834 -0.00112 0.00533 -0.03562 -0.03039 2.05794 D65 -1.09320 0.00080 0.06020 -0.02406 0.03610 -1.05710 D66 0.00760 -0.00074 0.00552 -0.03280 -0.02737 -0.01977 D67 3.10925 0.00117 0.06039 -0.02124 0.03912 -3.13482 D68 2.06251 0.00086 -0.00695 0.04402 0.03717 2.09969 D69 -1.02703 -0.00132 -0.06570 0.00204 -0.06370 -1.09074 D70 -0.00593 0.00075 -0.00886 0.04147 0.03274 0.02681 D71 -3.09548 -0.00143 -0.06761 -0.00050 -0.06814 3.11957 D72 -2.08839 0.00118 -0.00894 0.04526 0.03644 -2.05195 D73 1.10525 -0.00100 -0.06768 0.00328 -0.06444 1.04081 D74 0.00190 -0.00001 0.00000 -0.00188 -0.00189 0.00001 D75 2.10973 -0.00004 -0.00051 0.00029 -0.00024 2.10949 D76 -2.09676 -0.00035 -0.00001 -0.00417 -0.00420 -2.10097 D77 -2.10525 0.00002 0.00032 -0.00378 -0.00345 -2.10871 D78 0.00258 -0.00002 -0.00019 -0.00161 -0.00180 0.00077 D79 2.07927 -0.00032 0.00031 -0.00608 -0.00577 2.07350 D80 2.10113 0.00033 -0.00016 0.00081 0.00065 2.10177 D81 -2.07423 0.00030 -0.00067 0.00298 0.00230 -2.07193 D82 0.00246 -0.00001 -0.00018 -0.00149 -0.00167 0.00080 D83 0.01111 -0.00129 0.01268 -0.06462 -0.05175 -0.04064 D84 3.11010 0.00061 0.06058 -0.02997 0.03048 3.14058 D85 -0.01179 0.00128 -0.01134 0.06110 0.04957 0.03778 D86 -3.12088 -0.00033 -0.05584 0.05156 -0.00440 -3.12528 Item Value Threshold Converged? Maximum Force 0.002985 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.102770 0.001800 NO RMS Displacement 0.015413 0.001200 NO Predicted change in Energy=-6.286456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.814143 0.253930 0.208068 2 6 0 -0.324703 0.130330 0.062660 3 6 0 -1.193659 2.556571 0.053137 4 6 0 -2.266465 1.516534 0.201886 5 1 0 -2.421191 -0.649525 0.305840 6 1 0 -3.309323 1.829848 0.294227 7 6 0 0.041924 0.801337 -1.269525 8 1 0 -0.387175 0.209066 -2.119085 9 6 0 -0.480141 2.261989 -1.274933 10 1 0 -1.183924 2.443187 -2.127993 11 1 0 -1.600861 3.597344 0.054560 12 1 0 0.020998 -0.932436 0.072119 13 6 0 -0.198600 2.357350 1.202047 14 1 0 0.653279 3.075161 1.084429 15 1 0 -0.706930 2.590036 2.170854 16 6 0 0.314842 0.923929 1.207770 17 1 0 1.429051 0.909109 1.093904 18 1 0 0.066567 0.428185 2.179265 19 8 0 1.899198 2.286530 -1.617253 20 6 0 0.764965 3.099322 -1.476438 21 8 0 0.954513 4.301859 -1.580288 22 6 0 1.535548 0.940439 -1.474321 23 8 0 2.447366 0.132070 -1.559865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501616 0.000000 3 C 2.389803 2.577173 0.000000 4 C 1.341194 2.389851 1.501571 0.000000 5 H 1.092838 2.250015 3.442345 2.174064 0.000000 6 H 2.174053 3.442375 2.249952 1.092815 2.633667 7 C 2.434731 1.536028 2.521299 2.829349 3.264001 8 H 2.730182 2.184059 3.298446 3.260079 3.279430 9 C 2.830399 2.521366 1.536118 2.434678 3.839718 10 H 3.263005 3.299474 2.184097 2.731102 4.125437 11 H 3.353725 3.694433 1.117598 2.189636 4.332664 12 H 2.189449 1.117618 3.694445 3.353622 2.469605 13 C 2.832376 2.504741 1.532914 2.446091 3.845048 14 H 3.849095 3.266878 2.178000 3.425363 4.892019 15 H 3.245896 3.262014 2.173188 2.731555 4.112386 16 C 2.445584 1.533002 2.504849 2.833042 3.282546 17 H 3.425241 2.178444 3.267405 3.849871 4.227854 18 H 2.730028 2.172977 3.261689 3.246162 3.295470 19 O 4.610007 3.523783 3.525464 4.610305 5.566369 20 C 4.193520 3.517259 2.543695 3.809404 5.232776 21 O 5.220096 4.662331 3.213838 4.616155 6.282440 22 C 3.810795 2.545412 3.520452 4.194861 4.620902 23 O 4.615289 3.212002 4.662301 5.219264 5.272057 6 7 8 9 10 6 H 0.000000 7 C 3.838491 0.000000 8 H 4.121889 1.121010 0.000000 9 C 3.263937 1.551157 2.221650 0.000000 10 H 3.280344 2.221563 2.371958 1.120649 0.000000 11 H 2.469884 3.502799 4.204545 2.192428 2.503888 12 H 4.332503 2.192354 2.504199 3.502862 4.205611 13 C 3.283138 2.930478 3.959875 2.494753 3.473816 14 H 4.228173 3.329434 4.422618 2.740891 3.754246 15 H 3.297281 3.949232 4.916792 3.468789 4.327721 16 C 3.845754 2.495296 3.474453 2.930225 3.960020 17 H 4.892795 2.742541 3.756599 3.329668 4.422856 18 H 4.112744 3.469005 4.327784 3.948824 4.916953 19 O 5.566957 2.403369 3.129727 2.403963 3.129064 20 C 4.620243 2.417920 3.177105 1.513941 2.157129 21 O 5.273040 3.630847 4.340666 2.512477 2.885751 22 C 5.233698 1.514003 2.155803 2.418523 3.175070 23 O 6.281686 2.513636 2.890203 3.631534 4.341693 11 12 13 14 15 11 H 0.000000 12 H 4.811408 0.000000 13 C 2.195597 3.485349 0.000000 14 H 2.532678 4.181553 1.120172 0.000000 15 H 2.508482 4.164418 1.118538 1.807162 0.000000 16 C 3.485249 2.195937 1.522613 2.181181 2.178867 17 H 4.181772 2.533367 2.181364 2.300803 2.923654 18 H 4.163923 2.508671 2.178749 2.923932 2.296077 19 O 4.094339 4.091865 3.514859 3.077879 4.608012 20 C 2.861663 4.382532 2.941643 2.563415 3.965927 21 O 3.114323 5.567742 3.584993 2.948940 4.445424 22 C 4.385623 2.862342 3.489679 3.447121 4.586630 23 O 5.568001 3.111882 4.425062 4.344287 5.468953 16 17 18 19 20 16 C 0.000000 17 H 1.120111 0.000000 18 H 1.118573 1.807114 0.000000 19 O 3.513918 3.077125 4.607117 0.000000 20 C 3.484238 3.441613 4.581145 1.402478 0.000000 21 O 4.426382 4.345946 5.470652 2.226061 1.221806 22 C 2.946864 2.570623 3.971020 1.401654 2.292287 23 O 3.582528 2.946735 4.442632 2.223843 3.412040 21 22 23 21 O 0.000000 22 C 3.412913 0.000000 23 O 4.429014 1.221552 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.339610 0.671232 -0.661225 2 6 0 1.123656 1.288668 -0.032670 3 6 0 1.125092 -1.288505 -0.032308 4 6 0 2.339775 -0.669962 -0.662122 5 1 0 3.122196 1.317836 -1.065898 6 1 0 3.122739 -1.315831 -1.067172 7 6 0 -0.087350 0.774867 -0.825673 8 1 0 -0.054671 1.184504 -1.868647 9 6 0 -0.087145 -0.776289 -0.824631 10 1 0 -0.056095 -1.187453 -1.866665 11 1 0 1.155813 -2.405603 -0.045445 12 1 0 1.153387 2.405804 -0.046551 13 6 0 1.033713 -0.761048 1.404099 14 1 0 0.099550 -1.150475 1.884171 15 1 0 1.903502 -1.147355 1.991772 16 6 0 1.032869 0.761566 1.403999 17 1 0 0.098804 1.150327 1.884661 18 1 0 1.902786 1.148721 1.990990 19 8 0 -2.152237 0.000578 0.129784 20 6 0 -1.409858 -1.146157 -0.187729 21 8 0 -1.951151 -2.215009 0.051784 22 6 0 -1.412590 1.146117 -0.194708 23 8 0 -1.950942 2.214004 0.054257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2938692 0.9026461 0.6731883 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 475.2104849665 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000354 -0.003611 0.000703 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) = -0.159731360667 A.U. after 13 cycles NFock= 12 Conv=0.29D-08 -V/T= 0.9966 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 -0.001313577 -0.004158727 -0.000637620 2 6 0.001504478 -0.000711701 -0.000708149 3 6 0.000555126 0.001381999 -0.000864418 4 6 -0.003605256 0.002407246 -0.000319364 5 1 -0.000507664 -0.000175297 0.000496935 6 1 -0.000526429 -0.000183845 0.000476784 7 6 0.002506552 0.001456282 -0.000272247 8 1 0.000117431 0.000468663 -0.000094853 9 6 0.003292071 0.000252278 0.000913886 10 1 0.000439950 -0.000140645 -0.000265867 11 1 -0.000042823 0.000522819 -0.000156669 12 1 0.000338514 -0.000405684 -0.000134847 13 6 0.000684938 0.001598071 0.000758653 14 1 0.000231712 0.000544598 0.000030626 15 1 -0.000281780 0.000412685 0.000464706 16 6 0.001478118 -0.000855489 0.000749663 17 1 0.000519530 -0.000268321 -0.000031959 18 1 0.000064110 -0.000493633 0.000471740 19 8 -0.003797556 -0.000429987 0.001983746 20 6 0.001183706 -0.000513130 -0.003691705 21 8 0.000012639 -0.005415061 0.001383677 22 6 0.000440667 0.001356963 -0.000992335 23 8 -0.003294457 0.003349914 0.000439616 ------------------------------------------------------------------- Cartesian Forces: Max 0.005415061 RMS 0.001551243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005445311 RMS 0.001066593 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.29D-04 DEPred=-6.29D-04 R= 5.23D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 3.9088D+00 5.9854D-01 Trust test= 5.23D-01 RLast= 2.00D-01 DXMaxT set to 2.32D+00 ITU= 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00442 0.00445 0.00648 0.00699 Eigenvalues --- 0.01107 0.01398 0.02085 0.02798 0.03126 Eigenvalues --- 0.03378 0.03536 0.04269 0.04532 0.04595 Eigenvalues --- 0.05042 0.05153 0.05167 0.05196 0.05555 Eigenvalues --- 0.05581 0.06465 0.07594 0.07885 0.07936 Eigenvalues --- 0.07951 0.08272 0.09009 0.09347 0.10599 Eigenvalues --- 0.12099 0.15431 0.15711 0.16000 0.19099 Eigenvalues --- 0.21203 0.24296 0.24843 0.25257 0.26375 Eigenvalues --- 0.27078 0.27129 0.27543 0.27741 0.29291 Eigenvalues --- 0.29788 0.30529 0.31461 0.31469 0.31529 Eigenvalues --- 0.31561 0.31579 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31806 0.34647 0.39527 0.51361 Eigenvalues --- 0.66913 0.92208 1.03539 RFO step: Lambda=-1.81402185D-04 EMin= 3.74747142D-03 Quartic linear search produced a step of -0.32060. Iteration 1 RMS(Cart)= 0.00505752 RMS(Int)= 0.00006045 Iteration 2 RMS(Cart)= 0.00004361 RMS(Int)= 0.00003814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83764 0.00301 0.00364 0.00126 0.00490 2.84255 R2 2.53449 0.00382 0.00072 0.00518 0.00588 2.54037 R3 2.06517 0.00047 0.00049 -0.00027 0.00023 2.06539 R4 2.90267 0.00073 0.00061 0.00011 0.00072 2.90339 R5 2.11199 0.00049 0.00099 -0.00046 0.00053 2.11252 R6 2.89695 0.00174 0.00038 0.00311 0.00349 2.90044 R7 2.83756 0.00300 0.00374 0.00108 0.00481 2.84237 R8 2.90284 0.00088 0.00076 0.00024 0.00101 2.90385 R9 2.11195 0.00050 0.00105 -0.00051 0.00054 2.11249 R10 2.89679 0.00186 0.00039 0.00317 0.00355 2.90034 R11 2.06512 0.00049 0.00048 -0.00022 0.00026 2.06538 R12 2.11840 -0.00022 -0.00114 0.00092 -0.00021 2.11819 R13 2.93126 -0.00151 -0.00187 -0.00264 -0.00450 2.92676 R14 2.86105 -0.00317 -0.00301 -0.00220 -0.00520 2.85585 R15 2.11772 -0.00010 -0.00100 0.00099 -0.00001 2.11771 R16 2.86093 -0.00295 -0.00242 -0.00262 -0.00504 2.85589 R17 2.11682 0.00052 0.00038 0.00050 0.00087 2.11769 R18 2.11373 0.00062 0.00078 0.00014 0.00092 2.11465 R19 2.87732 0.00242 0.00276 0.00096 0.00371 2.88104 R20 2.11670 0.00052 0.00040 0.00048 0.00087 2.11758 R21 2.11380 0.00061 0.00076 0.00016 0.00092 2.11472 R22 2.65030 -0.00499 -0.00421 -0.00404 -0.00824 2.64206 R23 2.64874 -0.00408 -0.00315 -0.00221 -0.00536 2.64339 R24 2.30888 -0.00545 -0.00067 -0.00327 -0.00394 2.30494 R25 2.30840 -0.00471 -0.00093 -0.00237 -0.00330 2.30510 A1 1.99496 -0.00066 -0.00082 -0.00057 -0.00139 1.99358 A2 2.08471 0.00069 -0.00145 0.00341 0.00199 2.08670 A3 2.20351 -0.00003 0.00209 -0.00284 -0.00074 2.20278 A4 1.85957 -0.00011 -0.00205 0.00339 0.00134 1.86091 A5 1.96521 -0.00027 -0.00049 0.00099 0.00049 1.96570 A6 1.87429 0.00082 0.00392 -0.00249 0.00143 1.87572 A7 1.92721 0.00039 0.00179 -0.00304 -0.00124 1.92597 A8 1.89877 -0.00065 -0.00040 -0.00145 -0.00187 1.89690 A9 1.93575 -0.00019 -0.00268 0.00256 -0.00013 1.93562 A10 1.85947 -0.00003 -0.00222 0.00343 0.00120 1.86067 A11 1.96555 -0.00029 -0.00044 0.00055 0.00010 1.96565 A12 1.87498 0.00077 0.00384 -0.00338 0.00047 1.87544 A13 1.92722 0.00037 0.00182 -0.00306 -0.00123 1.92599 A14 1.89816 -0.00066 -0.00010 -0.00070 -0.00081 1.89735 A15 1.93541 -0.00016 -0.00280 0.00311 0.00031 1.93571 A16 1.99495 -0.00065 -0.00094 -0.00050 -0.00144 1.99352 A17 2.20353 -0.00004 0.00214 -0.00288 -0.00070 2.20283 A18 2.08471 0.00069 -0.00136 0.00338 0.00206 2.08676 A19 1.91252 -0.00017 0.00135 0.00051 0.00186 1.91438 A20 1.91139 0.00080 0.00021 0.00082 0.00104 1.91243 A21 1.97461 0.00005 -0.00281 0.00275 -0.00005 1.97455 A22 1.94554 -0.00014 0.00057 -0.00330 -0.00272 1.94282 A23 1.90039 0.00028 0.00027 0.00099 0.00125 1.90163 A24 1.81836 -0.00086 0.00033 -0.00198 -0.00165 1.81671 A25 1.91123 0.00061 0.00000 0.00133 0.00133 1.91257 A26 1.91283 -0.00010 0.00112 0.00016 0.00128 1.91412 A27 1.97254 0.00032 -0.00273 0.00565 0.00292 1.97546 A28 1.94580 -0.00009 0.00066 -0.00356 -0.00289 1.94291 A29 1.81778 -0.00077 -0.00003 -0.00092 -0.00095 1.81683 A30 1.90260 0.00001 0.00090 -0.00280 -0.00191 1.90069 A31 1.90888 -0.00005 -0.00064 0.00072 0.00008 1.90896 A32 1.90406 -0.00005 -0.00106 0.00086 -0.00020 1.90386 A33 1.92203 -0.00014 -0.00066 -0.00012 -0.00078 1.92125 A34 1.87890 -0.00014 -0.00024 -0.00057 -0.00081 1.87809 A35 1.92540 -0.00006 0.00112 -0.00022 0.00089 1.92629 A36 1.92392 0.00044 0.00145 -0.00065 0.00080 1.92472 A37 1.92183 -0.00014 -0.00075 0.00022 -0.00053 1.92130 A38 1.90943 -0.00006 -0.00062 -0.00003 -0.00065 1.90878 A39 1.90363 -0.00007 -0.00098 0.00126 0.00027 1.90391 A40 1.92571 -0.00007 0.00114 -0.00070 0.00044 1.92615 A41 1.92373 0.00045 0.00151 -0.00033 0.00118 1.92490 A42 1.87886 -0.00012 -0.00032 -0.00041 -0.00072 1.87814 A43 1.91400 -0.00007 0.00240 -0.00445 -0.00203 1.91197 A44 1.93688 0.00091 -0.00108 0.00356 0.00265 1.93952 A45 2.32302 0.00044 -0.00166 0.00264 0.00113 2.32415 A46 2.02239 -0.00131 0.00270 -0.00574 -0.00289 2.01950 A47 1.93690 0.00082 -0.00136 0.00350 0.00232 1.93922 A48 2.32549 -0.00005 -0.00087 0.00031 -0.00040 2.32509 A49 2.02053 -0.00077 0.00212 -0.00448 -0.00221 2.01832 D1 -1.02709 0.00041 -0.00227 0.00103 -0.00125 -1.02834 D2 3.14090 0.00016 -0.00283 0.00194 -0.00091 3.13999 D3 1.00507 0.00000 -0.00186 -0.00018 -0.00205 1.00302 D4 2.11379 0.00047 0.00870 0.00732 0.01605 2.12984 D5 -0.00141 0.00022 0.00814 0.00823 0.01640 0.01499 D6 -2.13724 0.00006 0.00911 0.00611 0.01526 -2.12198 D7 -0.00173 0.00006 0.00082 0.00375 0.00457 0.00284 D8 3.14142 0.00005 0.01152 0.00491 0.01636 -3.12540 D9 3.14064 -0.00001 -0.01111 -0.00305 -0.01409 3.12655 D10 0.00060 -0.00001 -0.00041 -0.00189 -0.00229 -0.00169 D11 -1.16294 0.00022 -0.00021 -0.00046 -0.00066 -1.16360 D12 0.97620 0.00046 0.00153 -0.00370 -0.00217 0.97403 D13 2.99609 -0.00006 0.00040 -0.00397 -0.00357 2.99252 D14 0.97633 0.00006 -0.00104 0.00109 0.00005 0.97638 D15 3.11547 0.00029 0.00069 -0.00215 -0.00145 3.11402 D16 -1.14782 -0.00022 -0.00044 -0.00242 -0.00286 -1.15068 D17 3.10451 -0.00036 -0.00350 0.00140 -0.00210 3.10241 D18 -1.03954 -0.00012 -0.00177 -0.00184 -0.00361 -1.04315 D19 0.98036 -0.00063 -0.00290 -0.00211 -0.00501 0.97534 D20 -0.95941 -0.00037 0.00072 -0.00286 -0.00214 -0.96155 D21 -3.07862 -0.00015 0.00018 -0.00212 -0.00193 -3.08055 D22 1.15364 0.00007 0.00148 -0.00234 -0.00085 1.15280 D23 1.04679 -0.00040 0.00015 -0.00092 -0.00077 1.04602 D24 -1.07242 -0.00018 -0.00038 -0.00018 -0.00056 -1.07298 D25 -3.12334 0.00004 0.00092 -0.00040 0.00052 -3.12282 D26 -3.11341 -0.00046 0.00042 -0.00404 -0.00362 -3.11704 D27 1.05056 -0.00025 -0.00012 -0.00329 -0.00341 1.04715 D28 -1.00037 -0.00003 0.00119 -0.00351 -0.00233 -1.00269 D29 1.02923 -0.00046 0.00153 -0.00584 -0.00429 1.02494 D30 -2.11380 -0.00046 -0.00830 -0.00692 -0.01524 -2.12904 D31 -3.13860 -0.00020 0.00204 -0.00701 -0.00496 3.13963 D32 0.00155 -0.00020 -0.00779 -0.00809 -0.01590 -0.01435 D33 -1.00250 -0.00005 0.00090 -0.00509 -0.00418 -1.00669 D34 2.13765 -0.00005 -0.00894 -0.00617 -0.01513 2.12252 D35 -0.97489 -0.00038 -0.00314 0.00057 -0.00258 -0.97746 D36 1.16467 -0.00017 -0.00159 -0.00289 -0.00448 1.16019 D37 -2.99271 -0.00001 -0.00150 -0.00251 -0.00401 -2.99672 D38 -3.11452 -0.00023 -0.00227 -0.00046 -0.00273 -3.11726 D39 -0.97497 -0.00001 -0.00071 -0.00392 -0.00463 -0.97960 D40 1.15084 0.00014 -0.00062 -0.00354 -0.00416 1.14667 D41 1.04130 0.00017 0.00013 -0.00193 -0.00181 1.03949 D42 -3.10233 0.00038 0.00168 -0.00539 -0.00371 -3.10604 D43 -0.97653 0.00054 0.00177 -0.00502 -0.00324 -0.97977 D44 3.07754 0.00019 -0.00084 0.00244 0.00160 3.07914 D45 -1.15474 -0.00004 -0.00210 0.00266 0.00056 -1.15419 D46 0.95894 0.00038 -0.00139 0.00233 0.00093 0.95987 D47 1.07141 0.00016 -0.00018 0.00054 0.00036 1.07177 D48 3.12231 -0.00006 -0.00145 0.00077 -0.00068 3.12163 D49 -1.04719 0.00036 -0.00074 0.00043 -0.00031 -1.04749 D50 -1.05097 0.00024 -0.00061 0.00283 0.00223 -1.04874 D51 0.99993 0.00002 -0.00187 0.00306 0.00119 1.00112 D52 3.11362 0.00044 -0.00116 0.00272 0.00156 3.11518 D53 -0.00121 -0.00005 0.00120 0.00278 0.00399 0.00278 D54 -2.12100 -0.00028 -0.00065 0.00401 0.00337 -2.11764 D55 2.11307 0.00020 -0.00202 0.00959 0.00757 2.12064 D56 2.11815 0.00019 0.00343 0.00182 0.00525 2.12339 D57 -0.00165 -0.00004 0.00157 0.00305 0.00463 0.00297 D58 -2.05076 0.00044 0.00021 0.00862 0.00883 -2.04193 D59 -2.11834 -0.00003 0.00421 0.00024 0.00445 -2.11388 D60 2.04505 -0.00026 0.00236 0.00147 0.00383 2.04888 D61 -0.00406 0.00022 0.00099 0.00705 0.00803 0.00398 D62 -2.09429 -0.00024 0.00978 -0.01179 -0.00201 -2.09630 D63 1.07385 -0.00036 -0.01154 0.02139 0.00985 1.08370 D64 2.05794 -0.00027 0.00974 -0.01500 -0.00525 2.05269 D65 -1.05710 -0.00039 -0.01157 0.01818 0.00661 -1.05049 D66 -0.01977 0.00021 0.00878 -0.01059 -0.00181 -0.02158 D67 -3.13482 0.00009 -0.01254 0.02259 0.01005 -3.12477 D68 2.09969 -0.00015 -0.01192 0.00235 -0.00960 2.09008 D69 -1.09074 0.00070 0.02042 0.01454 0.03501 -1.05572 D70 0.02681 -0.00058 -0.01050 -0.00163 -0.01214 0.01467 D71 3.11957 0.00027 0.02185 0.01057 0.03247 -3.13114 D72 -2.05195 -0.00006 -0.01168 0.00435 -0.00737 -2.05932 D73 1.04081 0.00079 0.02066 0.01654 0.03725 1.07806 D74 0.00001 -0.00001 0.00060 0.00108 0.00169 0.00170 D75 2.10949 -0.00022 0.00008 0.00074 0.00081 2.11030 D76 -2.10097 -0.00013 0.00135 -0.00041 0.00093 -2.10003 D77 -2.10871 0.00018 0.00111 0.00040 0.00151 -2.10720 D78 0.00077 -0.00002 0.00058 0.00006 0.00064 0.00141 D79 2.07350 0.00006 0.00185 -0.00109 0.00076 2.07426 D80 2.10177 0.00011 -0.00021 0.00165 0.00145 2.10322 D81 -2.07193 -0.00009 -0.00074 0.00131 0.00058 -2.07136 D82 0.00080 -0.00001 0.00053 0.00016 0.00070 0.00149 D83 -0.04064 0.00074 0.01659 -0.00496 0.01156 -0.02908 D84 3.14058 0.00001 -0.00977 -0.01506 -0.02465 3.11592 D85 0.03778 -0.00059 -0.01589 0.00991 -0.00590 0.03188 D86 -3.12528 -0.00048 0.00141 -0.01688 -0.01548 -3.14076 Item Value Threshold Converged? Maximum Force 0.005445 0.000450 NO RMS Force 0.001067 0.000300 NO Maximum Displacement 0.029231 0.001800 NO RMS Displacement 0.005065 0.001200 NO Predicted change in Energy=-1.829154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818007 0.251804 0.204538 2 6 0 -0.325763 0.129017 0.060371 3 6 0 -1.193489 2.557142 0.049804 4 6 0 -2.270165 1.517784 0.201046 5 1 0 -2.425007 -0.650292 0.315591 6 1 0 -3.311649 1.831754 0.307262 7 6 0 0.044067 0.801927 -1.270408 8 1 0 -0.381693 0.211866 -2.123033 9 6 0 -0.479178 2.259618 -1.277801 10 1 0 -1.182488 2.435737 -2.132307 11 1 0 -1.598706 3.598996 0.048282 12 1 0 0.021078 -0.933684 0.068225 13 6 0 -0.197132 2.358648 1.200222 14 1 0 0.655492 3.076126 1.081572 15 1 0 -0.705286 2.594048 2.169029 16 6 0 0.314839 0.922621 1.207358 17 1 0 1.429517 0.905549 1.093830 18 1 0 0.065885 0.426726 2.179162 19 8 0 1.897571 2.288782 -1.612471 20 6 0 0.762676 3.095411 -1.485625 21 8 0 0.956086 4.297094 -1.564820 22 6 0 1.535339 0.945323 -1.468947 23 8 0 2.447148 0.140166 -1.559815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504212 0.000000 3 C 2.393439 2.578537 0.000000 4 C 1.344308 2.393567 1.504118 0.000000 5 H 1.092959 2.253727 3.446000 2.176614 0.000000 6 H 2.176640 3.446126 2.253680 1.092954 2.635671 7 C 2.438324 1.536410 2.520969 2.834307 3.274242 8 H 2.735358 2.185691 3.298569 3.266970 3.296261 9 C 2.832157 2.520655 1.536651 2.438226 3.846132 10 H 3.261027 3.295872 2.185513 2.733170 4.130331 11 H 3.358006 3.696118 1.117883 2.192177 4.337128 12 H 2.192304 1.117897 3.696131 3.358144 2.474840 13 C 2.838559 2.507402 1.534793 2.450076 3.847041 14 H 3.855410 3.269735 2.180051 3.429757 4.895140 15 H 3.253226 3.266015 2.175044 2.734986 4.113200 16 C 2.450444 1.534848 2.507319 2.837099 3.282691 17 H 3.429961 2.179919 3.270766 3.854808 4.228906 18 H 2.734737 2.175154 3.264791 3.249689 3.292021 19 O 4.610459 3.522244 3.519919 4.610132 5.571379 20 C 4.195555 3.517712 2.544378 3.812072 5.237938 21 O 5.214461 4.653736 3.202362 4.609941 6.280476 22 C 3.811358 2.543397 3.514409 4.195051 4.627623 23 O 4.617029 3.211567 4.656918 5.220297 5.280138 6 7 8 9 10 6 H 0.000000 7 C 3.848431 0.000000 8 H 4.137030 1.120898 0.000000 9 C 3.273895 1.548774 2.217478 0.000000 10 H 3.293877 2.217350 2.363675 1.120644 0.000000 11 H 2.474750 3.501606 4.203377 2.192208 2.506268 12 H 4.337264 2.191989 2.505219 3.501317 4.200466 13 C 3.282562 2.930114 3.960652 2.495988 3.476006 14 H 4.229212 3.328308 4.421452 2.742409 3.757298 15 H 3.292476 3.950057 4.919481 3.470390 4.330621 16 C 3.845532 2.495438 3.475893 2.931560 3.960413 17 H 4.894405 2.742231 3.756312 3.331854 4.424026 18 H 4.109239 3.469984 4.330747 3.950592 4.917654 19 O 5.570479 2.400671 3.125587 2.400373 3.127074 20 C 4.627246 2.413045 3.167128 1.511272 2.153377 21 O 5.272207 3.624176 4.334783 2.508720 2.891400 22 C 5.237745 1.511248 2.154251 2.412921 3.169852 23 O 6.285793 2.509279 2.885254 3.624222 4.332626 11 12 13 14 15 11 H 0.000000 12 H 4.813449 0.000000 13 C 2.197690 3.488336 0.000000 14 H 2.534264 4.184248 1.120634 0.000000 15 H 2.511113 4.169637 1.119026 1.807395 0.000000 16 C 3.488280 2.197678 1.524579 2.183908 2.181544 17 H 4.185446 2.533445 2.183759 2.304489 2.926510 18 H 4.168310 2.511728 2.181702 2.927740 2.300454 19 O 4.086407 4.090264 3.507693 3.069290 4.600847 20 C 2.860524 4.381555 2.945815 2.569506 3.970236 21 O 3.101033 5.558968 3.568325 2.929934 4.427432 22 C 4.377923 2.861215 3.481868 3.437965 4.579690 23 O 5.560433 3.112794 4.419466 4.336683 5.464764 16 17 18 19 20 16 C 0.000000 17 H 1.120574 0.000000 18 H 1.119059 1.807404 0.000000 19 O 3.510395 3.075138 4.604217 0.000000 20 C 3.489088 3.448733 4.586727 1.398115 0.000000 21 O 4.413983 4.335336 5.457986 2.218554 1.219722 22 C 2.941554 2.565269 3.966981 1.398819 2.284768 23 O 3.579975 2.943334 4.442126 2.218413 3.402414 21 22 23 21 O 0.000000 22 C 3.402808 0.000000 23 O 4.416258 1.219807 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.341759 0.674615 -0.661214 2 6 0 1.122357 1.290702 -0.031809 3 6 0 1.123417 -1.287834 -0.034326 4 6 0 2.343219 -0.669692 -0.660709 5 1 0 3.131651 1.320985 -1.052155 6 1 0 3.133819 -1.314684 -1.052481 7 6 0 -0.088950 0.776321 -0.824716 8 1 0 -0.059321 1.186223 -1.867556 9 6 0 -0.087068 -0.772448 -0.828303 10 1 0 -0.053357 -1.177439 -1.872664 11 1 0 1.151415 -2.405257 -0.049927 12 1 0 1.149583 2.408189 -0.045065 13 6 0 1.028339 -0.762355 1.404570 14 1 0 0.092382 -1.152394 1.881723 15 1 0 1.896275 -1.151275 1.994186 16 6 0 1.029155 0.762223 1.406169 17 1 0 0.094292 1.152092 1.885459 18 1 0 1.898354 1.149178 1.995281 19 8 0 -2.149669 -0.003244 0.128668 20 6 0 -1.411342 -1.143588 -0.201807 21 8 0 -1.941647 -2.210885 0.057762 22 6 0 -1.411629 1.141156 -0.191242 23 8 0 -1.955014 2.205351 0.054010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967159 0.9030716 0.6744732 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 475.3861740131 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 0.000482 -0.000571 Ang= -0.10 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) = -0.159882008762 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 0.9966 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 -0.000154531 0.000308762 0.000460802 2 6 -0.000028385 0.000070725 -0.000404778 3 6 0.000228263 0.000037896 -0.000356703 4 6 -0.000000382 -0.000432295 -0.000082975 5 1 -0.000248662 0.000021338 -0.000105624 6 1 -0.000174598 -0.000173078 -0.000039585 7 6 0.000451617 -0.000060980 0.000973445 8 1 0.000145398 0.000006690 -0.000062309 9 6 0.000159024 0.000294188 -0.000064242 10 1 -0.000129310 -0.000015172 -0.000146604 11 1 0.000002612 0.000179643 -0.000014355 12 1 0.000077453 -0.000140878 0.000001268 13 6 0.000042884 0.000429695 0.000039591 14 1 -0.000056695 0.000146403 -0.000071951 15 1 -0.000115284 0.000156462 0.000071340 16 6 0.000271614 -0.000325995 0.000028384 17 1 0.000092969 -0.000149547 -0.000039744 18 1 0.000008472 -0.000173604 0.000050552 19 8 -0.000357869 -0.000440405 0.000437977 20 6 -0.000217788 0.000111757 0.001490310 21 8 -0.000007452 0.000493666 -0.000682629 22 6 -0.000179037 -0.000165185 -0.002173202 23 8 0.000189686 -0.000180086 0.000691030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002173202 RMS 0.000412554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000721412 RMS 0.000166828 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.51D-04 DEPred=-1.83D-04 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 9.10D-02 DXNew= 3.9088D+00 2.7289D-01 Trust test= 8.24D-01 RLast= 9.10D-02 DXMaxT set to 2.32D+00 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00397 0.00442 0.00575 0.00651 0.00824 Eigenvalues --- 0.01111 0.01421 0.02086 0.02746 0.03222 Eigenvalues --- 0.03380 0.03571 0.04293 0.04534 0.04607 Eigenvalues --- 0.05049 0.05116 0.05153 0.05188 0.05548 Eigenvalues --- 0.05584 0.06451 0.07609 0.07884 0.07931 Eigenvalues --- 0.08025 0.08212 0.09007 0.09081 0.10588 Eigenvalues --- 0.12097 0.15120 0.15717 0.16004 0.19096 Eigenvalues --- 0.21374 0.24067 0.24847 0.25259 0.26695 Eigenvalues --- 0.27019 0.27161 0.27554 0.27740 0.29403 Eigenvalues --- 0.29892 0.30425 0.31460 0.31467 0.31506 Eigenvalues --- 0.31563 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31599 0.31851 0.35446 0.39444 0.48391 Eigenvalues --- 0.65779 0.92229 1.01813 RFO step: Lambda=-1.18901230D-04 EMin= 3.97252217D-03 Quartic linear search produced a step of -0.15267. Iteration 1 RMS(Cart)= 0.00585569 RMS(Int)= 0.00010587 Iteration 2 RMS(Cart)= 0.00008336 RMS(Int)= 0.00006425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84255 0.00034 -0.00075 0.00301 0.00225 2.84480 R2 2.54037 -0.00030 -0.00090 0.00335 0.00244 2.54281 R3 2.06539 0.00011 -0.00003 0.00027 0.00023 2.06562 R4 2.90339 -0.00009 -0.00011 0.00007 -0.00003 2.90336 R5 2.11252 0.00016 -0.00008 0.00034 0.00026 2.11278 R6 2.90044 0.00012 -0.00053 0.00246 0.00193 2.90237 R7 2.84237 0.00041 -0.00073 0.00325 0.00250 2.84488 R8 2.90385 -0.00033 -0.00015 -0.00056 -0.00072 2.90313 R9 2.11249 0.00017 -0.00008 0.00033 0.00025 2.11274 R10 2.90034 0.00008 -0.00054 0.00273 0.00219 2.90253 R11 2.06538 0.00011 -0.00004 0.00031 0.00027 2.06565 R12 2.11819 -0.00001 0.00003 0.00022 0.00026 2.11845 R13 2.92676 0.00038 0.00069 -0.00161 -0.00093 2.92583 R14 2.85585 -0.00022 0.00079 -0.00393 -0.00311 2.85274 R15 2.11771 0.00019 0.00000 0.00074 0.00074 2.11845 R16 2.85589 -0.00024 0.00077 -0.00379 -0.00305 2.85284 R17 2.11769 0.00006 -0.00013 0.00067 0.00054 2.11823 R18 2.11465 0.00015 -0.00014 0.00071 0.00057 2.11523 R19 2.88104 0.00072 -0.00057 0.00351 0.00294 2.88398 R20 2.11758 0.00010 -0.00013 0.00075 0.00062 2.11819 R21 2.11472 0.00012 -0.00014 0.00067 0.00052 2.11524 R22 2.64206 0.00027 0.00126 -0.00389 -0.00263 2.63942 R23 2.64339 -0.00010 0.00082 -0.00302 -0.00217 2.64121 R24 2.30494 0.00053 0.00060 -0.00220 -0.00160 2.30334 R25 2.30510 0.00021 0.00050 -0.00186 -0.00136 2.30374 A1 1.99358 0.00006 0.00021 -0.00065 -0.00045 1.99313 A2 2.08670 0.00019 -0.00030 0.00282 0.00252 2.08922 A3 2.20278 -0.00025 0.00011 -0.00210 -0.00199 2.20079 A4 1.86091 0.00006 -0.00020 0.00153 0.00133 1.86224 A5 1.96570 0.00001 -0.00008 0.00051 0.00043 1.96613 A6 1.87572 0.00002 -0.00022 -0.00055 -0.00076 1.87496 A7 1.92597 0.00000 0.00019 -0.00122 -0.00103 1.92494 A8 1.89690 -0.00006 0.00028 -0.00093 -0.00065 1.89625 A9 1.93562 -0.00003 0.00002 0.00064 0.00067 1.93629 A10 1.86067 -0.00001 -0.00018 0.00187 0.00169 1.86236 A11 1.96565 0.00004 -0.00002 0.00077 0.00075 1.96640 A12 1.87544 0.00005 -0.00007 0.00042 0.00036 1.87580 A13 1.92599 -0.00001 0.00019 -0.00138 -0.00119 1.92480 A14 1.89735 -0.00004 0.00012 -0.00230 -0.00219 1.89516 A15 1.93571 -0.00003 -0.00005 0.00058 0.00054 1.93625 A16 1.99352 0.00006 0.00022 -0.00043 -0.00022 1.99329 A17 2.20283 -0.00025 0.00011 -0.00231 -0.00220 2.20063 A18 2.08676 0.00019 -0.00031 0.00266 0.00234 2.08911 A19 1.91438 0.00005 -0.00028 0.00082 0.00055 1.91493 A20 1.91243 -0.00008 -0.00016 0.00101 0.00083 1.91327 A21 1.97455 0.00013 0.00001 0.00365 0.00363 1.97818 A22 1.94282 -0.00002 0.00042 -0.00269 -0.00229 1.94053 A23 1.90163 -0.00020 -0.00019 -0.00204 -0.00225 1.89938 A24 1.81671 0.00011 0.00025 -0.00093 -0.00062 1.81610 A25 1.91257 0.00011 -0.00020 0.00078 0.00057 1.91314 A26 1.91412 0.00000 -0.00020 0.00147 0.00128 1.91540 A27 1.97546 -0.00019 -0.00045 0.00128 0.00082 1.97627 A28 1.94291 -0.00012 0.00044 -0.00341 -0.00298 1.93993 A29 1.81683 0.00010 0.00014 -0.00020 -0.00003 1.81679 A30 1.90069 0.00010 0.00029 -0.00014 0.00014 1.90083 A31 1.90896 -0.00007 -0.00001 -0.00098 -0.00099 1.90798 A32 1.90386 -0.00004 0.00003 0.00025 0.00028 1.90413 A33 1.92125 -0.00010 0.00012 -0.00035 -0.00024 1.92102 A34 1.87809 -0.00003 0.00012 -0.00082 -0.00070 1.87739 A35 1.92629 0.00015 -0.00014 0.00065 0.00052 1.92681 A36 1.92472 0.00009 -0.00012 0.00123 0.00111 1.92583 A37 1.92130 -0.00007 0.00008 -0.00045 -0.00038 1.92092 A38 1.90878 -0.00006 0.00010 -0.00041 -0.00031 1.90847 A39 1.90391 -0.00004 -0.00004 -0.00027 -0.00030 1.90360 A40 1.92615 0.00014 -0.00007 0.00106 0.00100 1.92714 A41 1.92490 0.00007 -0.00018 0.00078 0.00060 1.92551 A42 1.87814 -0.00004 0.00011 -0.00074 -0.00063 1.87751 A43 1.91197 0.00047 0.00031 -0.00068 -0.00019 1.91179 A44 1.93952 -0.00039 -0.00040 0.00087 0.00033 1.93985 A45 2.32415 0.00019 -0.00017 0.00179 0.00138 2.32553 A46 2.01950 0.00019 0.00044 -0.00278 -0.00257 2.01694 A47 1.93922 -0.00030 -0.00035 0.00131 0.00073 1.93995 A48 2.32509 0.00005 0.00006 0.00090 0.00050 2.32560 A49 2.01832 0.00026 0.00034 -0.00066 -0.00078 2.01753 D1 -1.02834 0.00012 0.00019 0.00597 0.00617 -1.02217 D2 3.13999 0.00008 0.00014 0.00615 0.00630 -3.13689 D3 1.00302 0.00009 0.00031 0.00540 0.00571 1.00873 D4 2.12984 -0.00001 -0.00245 0.00203 -0.00043 2.12941 D5 0.01499 -0.00006 -0.00250 0.00221 -0.00030 0.01469 D6 -2.12198 -0.00005 -0.00233 0.00145 -0.00089 -2.12287 D7 0.00284 -0.00008 -0.00070 -0.00676 -0.00746 -0.00462 D8 -3.12540 -0.00011 -0.00250 0.00059 -0.00191 -3.12731 D9 3.12655 0.00007 0.00215 -0.00245 -0.00031 3.12624 D10 -0.00169 0.00004 0.00035 0.00490 0.00524 0.00355 D11 -1.16360 -0.00007 0.00010 0.00515 0.00525 -1.15835 D12 0.97403 -0.00011 0.00033 0.00298 0.00330 0.97733 D13 2.99252 0.00005 0.00055 0.00467 0.00525 2.99777 D14 0.97638 -0.00002 -0.00001 0.00602 0.00601 0.98239 D15 3.11402 -0.00006 0.00022 0.00385 0.00405 3.11807 D16 -1.15068 0.00011 0.00044 0.00554 0.00601 -1.14467 D17 3.10241 -0.00009 0.00032 0.00545 0.00577 3.10818 D18 -1.04315 -0.00013 0.00055 0.00328 0.00382 -1.03933 D19 0.97534 0.00003 0.00077 0.00497 0.00577 0.98112 D20 -0.96155 0.00003 0.00033 0.00053 0.00086 -0.96069 D21 -3.08055 -0.00005 0.00029 -0.00023 0.00007 -3.08048 D22 1.15280 0.00005 0.00013 0.00105 0.00118 1.15397 D23 1.04602 0.00008 0.00012 0.00157 0.00169 1.04771 D24 -1.07298 -0.00001 0.00009 0.00081 0.00090 -1.07208 D25 -3.12282 0.00010 -0.00008 0.00208 0.00201 -3.12081 D26 -3.11704 0.00002 0.00055 -0.00015 0.00041 -3.11663 D27 1.04715 -0.00007 0.00052 -0.00091 -0.00038 1.04677 D28 -1.00269 0.00004 0.00036 0.00037 0.00073 -1.00197 D29 1.02494 -0.00003 0.00066 0.00202 0.00267 1.02761 D30 -2.12904 0.00000 0.00233 -0.00484 -0.00252 -2.13157 D31 3.13963 -0.00002 0.00076 0.00203 0.00278 -3.14078 D32 -0.01435 0.00001 0.00243 -0.00483 -0.00241 -0.01677 D33 -1.00669 0.00000 0.00064 0.00355 0.00418 -1.00250 D34 2.12252 0.00003 0.00231 -0.00332 -0.00101 2.12151 D35 -0.97746 0.00009 0.00039 0.00485 0.00525 -0.97221 D36 1.16019 0.00000 0.00068 0.00207 0.00275 1.16295 D37 -2.99672 0.00000 0.00061 0.00384 0.00443 -2.99229 D38 -3.11726 0.00005 0.00042 0.00355 0.00397 -3.11328 D39 -0.97960 -0.00004 0.00071 0.00077 0.00147 -0.97813 D40 1.14667 -0.00004 0.00064 0.00253 0.00315 1.14982 D41 1.03949 0.00012 0.00028 0.00518 0.00546 1.04495 D42 -3.10604 0.00003 0.00057 0.00240 0.00296 -3.10308 D43 -0.97977 0.00003 0.00049 0.00416 0.00464 -0.97513 D44 3.07914 0.00001 -0.00024 0.00245 0.00220 3.08134 D45 -1.15419 -0.00009 -0.00009 0.00104 0.00095 -1.15323 D46 0.95987 -0.00006 -0.00014 0.00249 0.00235 0.96222 D47 1.07177 0.00002 -0.00005 0.00120 0.00115 1.07292 D48 3.12163 -0.00008 0.00010 -0.00021 -0.00011 3.12153 D49 -1.04749 -0.00005 0.00005 0.00125 0.00129 -1.04620 D50 -1.04874 0.00008 -0.00034 0.00406 0.00372 -1.04502 D51 1.00112 -0.00002 -0.00018 0.00265 0.00246 1.00358 D52 3.11518 0.00001 -0.00024 0.00410 0.00386 3.11904 D53 0.00278 0.00002 -0.00061 -0.00637 -0.00698 -0.00420 D54 -2.11764 0.00003 -0.00051 -0.00651 -0.00703 -2.12467 D55 2.12064 -0.00009 -0.00116 -0.00458 -0.00575 2.11490 D56 2.12339 0.00002 -0.00080 -0.00643 -0.00723 2.11616 D57 0.00297 0.00003 -0.00071 -0.00657 -0.00728 -0.00431 D58 -2.04193 -0.00009 -0.00135 -0.00464 -0.00600 -2.04793 D59 -2.11388 -0.00016 -0.00068 -0.01066 -0.01133 -2.12521 D60 2.04888 -0.00015 -0.00059 -0.01080 -0.01138 2.03750 D61 0.00398 -0.00027 -0.00123 -0.00887 -0.01009 -0.00611 D62 -2.09630 0.00027 0.00031 0.01085 0.01116 -2.08514 D63 1.08370 -0.00033 -0.00150 -0.04249 -0.04401 1.03969 D64 2.05269 0.00026 0.00080 0.00881 0.00963 2.06232 D65 -1.05049 -0.00035 -0.00101 -0.04453 -0.04554 -1.09603 D66 -0.02158 0.00032 0.00028 0.01340 0.01368 -0.00791 D67 -3.12477 -0.00029 -0.00153 -0.03995 -0.04149 3.11692 D68 2.09008 0.00024 0.00147 0.00353 0.00500 2.09509 D69 -1.05572 -0.00021 -0.00535 -0.03328 -0.03864 -1.09436 D70 0.01467 0.00014 0.00185 0.00205 0.00390 0.01857 D71 -3.13114 -0.00030 -0.00496 -0.03476 -0.03974 3.11231 D72 -2.05932 0.00018 0.00112 0.00618 0.00730 -2.05202 D73 1.07806 -0.00026 -0.00569 -0.03063 -0.03634 1.04172 D74 0.00170 -0.00001 -0.00026 -0.00339 -0.00364 -0.00194 D75 2.11030 -0.00004 -0.00012 -0.00351 -0.00363 2.10667 D76 -2.10003 0.00005 -0.00014 -0.00327 -0.00341 -2.10344 D77 -2.10720 0.00005 -0.00023 -0.00236 -0.00259 -2.10978 D78 0.00141 0.00002 -0.00010 -0.00248 -0.00258 -0.00117 D79 2.07426 0.00010 -0.00012 -0.00224 -0.00235 2.07191 D80 2.10322 -0.00005 -0.00022 -0.00252 -0.00274 2.10048 D81 -2.07136 -0.00009 -0.00009 -0.00264 -0.00273 -2.07409 D82 0.00149 0.00000 -0.00011 -0.00240 -0.00250 -0.00101 D83 -0.02908 0.00004 -0.00176 0.00643 0.00467 -0.02441 D84 3.11592 0.00041 0.00376 0.03622 0.03989 -3.12737 D85 0.03188 -0.00023 0.00090 -0.01267 -0.01178 0.02010 D86 -3.14076 0.00026 0.00236 0.03048 0.03281 -3.10795 Item Value Threshold Converged? Maximum Force 0.000721 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.039335 0.001800 NO RMS Displacement 0.005863 0.001200 NO Predicted change in Energy=-6.569218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818020 0.249720 0.207460 2 6 0 -0.324878 0.128771 0.058664 3 6 0 -1.195190 2.557480 0.050721 4 6 0 -2.272241 1.516313 0.200026 5 1 0 -2.426080 -0.651833 0.318338 6 1 0 -3.314765 1.827080 0.306912 7 6 0 0.042346 0.804118 -1.271583 8 1 0 -0.389037 0.218659 -2.124732 9 6 0 -0.476806 2.262763 -1.274873 10 1 0 -1.176308 2.441204 -2.132531 11 1 0 -1.600510 3.599436 0.048578 12 1 0 0.023650 -0.933540 0.063361 13 6 0 -0.198555 2.358561 1.202370 14 1 0 0.652110 3.079055 1.085230 15 1 0 -0.707620 2.591599 2.171620 16 6 0 0.317503 0.922328 1.206056 17 1 0 1.432233 0.907059 1.089601 18 1 0 0.072351 0.423629 2.177711 19 8 0 1.897954 2.286824 -1.608213 20 6 0 0.766499 3.095051 -1.476266 21 8 0 0.960528 4.293403 -1.585636 22 6 0 1.530866 0.944302 -1.480309 23 8 0 2.445104 0.140183 -1.541444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505405 0.000000 3 C 2.395463 2.579949 0.000000 4 C 1.345597 2.395304 1.505444 0.000000 5 H 1.093082 2.256507 3.447666 2.176814 0.000000 6 H 2.176740 3.447507 2.256483 1.093095 2.633419 7 C 2.440469 1.536393 2.520767 2.833756 3.277311 8 H 2.735338 2.186186 3.294323 3.261114 3.297861 9 C 2.836990 2.520977 1.536272 2.440512 3.851345 10 H 3.269550 3.297517 2.186428 2.738123 4.139513 11 H 3.360529 3.697682 1.118016 2.193983 4.339081 12 H 2.193768 1.118033 3.697696 3.360294 2.479022 13 C 2.838966 2.509181 1.535951 2.452397 3.847838 14 H 3.857092 3.272999 2.180542 3.431847 4.897234 15 H 3.251970 3.267507 2.176488 2.737054 4.111886 16 C 2.451542 1.535870 2.509335 2.841072 3.285312 17 H 3.431387 2.180827 3.272081 3.858195 4.232207 18 H 2.735990 2.176028 3.268649 3.256119 3.294852 19 O 4.610307 3.518047 3.520349 4.610200 5.571766 20 C 4.196496 3.513678 2.543402 3.812651 5.239494 21 O 5.223687 4.658343 3.215309 4.620781 6.288846 22 C 3.813928 2.545057 3.518207 4.196945 4.630356 23 O 4.609218 3.198949 4.650812 5.213425 5.273946 6 7 8 9 10 6 H 0.000000 7 C 3.848155 0.000000 8 H 4.130350 1.121034 0.000000 9 C 3.278090 1.548282 2.215474 0.000000 10 H 3.301671 2.215040 2.357873 1.121036 0.000000 11 H 2.479245 3.500801 4.197689 2.191101 2.505730 12 H 4.338819 2.191319 2.507115 3.501097 4.201279 13 C 3.285587 2.931684 3.960438 2.494661 3.476262 14 H 4.231940 3.331923 4.423766 2.740596 3.755522 15 H 3.295274 3.951352 4.918432 3.469830 4.332205 16 C 3.849728 2.495671 3.476851 2.929624 3.960381 17 H 4.898268 2.741819 3.758039 3.327627 4.420432 18 H 4.116080 3.470346 4.331963 3.950231 4.920157 19 O 5.572388 2.398962 3.126409 2.398162 3.122472 20 C 4.630787 2.411362 3.166923 1.509659 2.152370 21 O 5.286078 3.621712 4.326141 2.507190 2.880244 22 C 5.239618 1.509605 2.151247 2.410662 3.161471 23 O 6.279978 2.507365 2.894605 3.621321 4.331132 11 12 13 14 15 11 H 0.000000 12 H 4.815183 0.000000 13 C 2.199201 3.490652 0.000000 14 H 2.533721 4.188090 1.120921 0.000000 15 H 2.514020 4.172064 1.119330 1.807408 0.000000 16 C 3.490765 2.199170 1.526137 2.185871 2.183955 17 H 4.186903 2.534774 2.186102 2.307851 2.930428 18 H 4.173418 2.512918 2.183722 2.929321 2.304014 19 O 4.087439 4.083861 3.507117 3.071545 4.600983 20 C 2.860469 4.376279 2.940890 2.564098 3.966556 21 O 3.116273 5.560384 3.586093 2.950133 4.449250 22 C 4.380953 2.860229 3.491102 3.451286 4.589226 23 O 5.555321 3.097050 4.408928 4.330267 5.453068 16 17 18 19 20 16 C 0.000000 17 H 1.120900 0.000000 18 H 1.119337 1.807475 0.000000 19 O 3.504252 3.065754 4.597558 0.000000 20 C 3.480972 3.437176 4.579288 1.396721 0.000000 21 O 4.423931 4.341281 5.470538 2.214867 1.218876 22 C 2.947759 2.572072 3.972339 1.397670 2.282541 23 O 3.561908 2.921712 4.420680 2.216281 3.399001 21 22 23 21 O 0.000000 22 C 3.398950 0.000000 23 O 4.410800 1.219088 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.346317 0.665091 -0.661686 2 6 0 1.125210 1.286673 -0.038167 3 6 0 1.120458 -1.293255 -0.028918 4 6 0 2.342298 -0.680498 -0.659789 5 1 0 3.139150 1.306146 -1.055755 6 1 0 3.132774 -1.327257 -1.049283 7 6 0 -0.086104 0.770088 -0.829598 8 1 0 -0.051989 1.169266 -1.876599 9 6 0 -0.090926 -0.778163 -0.820979 10 1 0 -0.063829 -1.188543 -1.863847 11 1 0 1.144215 -2.410960 -0.040386 12 1 0 1.153219 2.404183 -0.057787 13 6 0 1.027542 -0.760920 1.408834 14 1 0 0.091641 -1.149139 1.888249 15 1 0 1.895609 -1.148523 1.999701 16 6 0 1.028700 0.765207 1.403240 17 1 0 0.092969 1.158692 1.878628 18 1 0 1.896869 1.155479 1.992209 19 8 0 -2.147244 0.006462 0.131442 20 6 0 -1.413237 -1.138166 -0.187762 21 8 0 -1.963528 -2.199294 0.050658 22 6 0 -1.410147 1.144280 -0.208472 23 8 0 -1.935639 2.211411 0.058481 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2978350 0.9026954 0.6746137 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 475.4154401609 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001397 0.000088 0.002263 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) = -0.159808078245 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9966 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 0.000248467 0.002174406 -0.000609589 2 6 -0.000310071 0.000572801 0.000393691 3 6 -0.000102603 -0.000906045 0.000168917 4 6 0.001662885 -0.001390901 0.000430625 5 1 0.000080613 0.000056920 -0.000003128 6 1 0.000082105 0.000000282 -0.000141724 7 6 -0.001158354 -0.000698899 -0.000991868 8 1 -0.000205469 -0.000215634 0.000075998 9 6 -0.001319071 -0.000099039 0.001191420 10 1 -0.000059044 0.000284186 0.000026881 11 1 -0.000072700 -0.000036337 0.000155700 12 1 -0.000016478 0.000001848 0.000131097 13 6 -0.000161385 -0.000316012 -0.000325240 14 1 -0.000155566 -0.000138997 -0.000028795 15 1 -0.000005381 -0.000083203 -0.000188984 16 6 -0.000347733 0.000162150 -0.000275165 17 1 -0.000221107 0.000005331 -0.000088802 18 1 -0.000023593 0.000051980 -0.000160867 19 8 0.001093345 -0.000463577 -0.000345066 20 6 -0.001088560 -0.000074769 -0.002691019 21 8 0.000180065 0.003084087 0.000910765 22 6 0.000555192 -0.000161702 0.003879479 23 8 0.001344443 -0.001808876 -0.001514329 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879479 RMS 0.000943733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002979099 RMS 0.000522568 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= 7.39D-05 DEPred=-6.57D-05 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.22D-01 DXMaxT set to 1.16D+00 ITU= -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00400 0.00442 0.00652 0.00685 0.01106 Eigenvalues --- 0.01399 0.01708 0.02081 0.02728 0.03218 Eigenvalues --- 0.03383 0.03822 0.04385 0.04567 0.04615 Eigenvalues --- 0.04941 0.05086 0.05146 0.05256 0.05496 Eigenvalues --- 0.05656 0.06430 0.07716 0.07928 0.07950 Eigenvalues --- 0.08083 0.08188 0.08677 0.09031 0.10627 Eigenvalues --- 0.12093 0.14558 0.15751 0.16005 0.19126 Eigenvalues --- 0.21156 0.23451 0.24825 0.25310 0.26480 Eigenvalues --- 0.27139 0.27353 0.27554 0.27754 0.29468 Eigenvalues --- 0.29943 0.30498 0.31428 0.31461 0.31506 Eigenvalues --- 0.31570 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.31611 0.31977 0.35782 0.39593 0.50425 Eigenvalues --- 0.66156 0.92260 1.04108 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.20549469D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31775 0.68225 Iteration 1 RMS(Cart)= 0.00393910 RMS(Int)= 0.00004155 Iteration 2 RMS(Cart)= 0.00003641 RMS(Int)= 0.00001726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84480 -0.00100 -0.00154 0.00001 -0.00152 2.84328 R2 2.54281 -0.00199 -0.00166 -0.00168 -0.00334 2.53947 R3 2.06562 -0.00009 -0.00016 0.00026 0.00010 2.06572 R4 2.90336 -0.00067 0.00002 -0.00046 -0.00044 2.90292 R5 2.11278 -0.00001 -0.00018 0.00037 0.00019 2.11297 R6 2.90237 -0.00077 -0.00132 -0.00034 -0.00165 2.90072 R7 2.84488 -0.00110 -0.00171 0.00010 -0.00161 2.84327 R8 2.90313 -0.00039 0.00049 -0.00061 -0.00012 2.90301 R9 2.11274 -0.00001 -0.00017 0.00038 0.00021 2.11296 R10 2.90253 -0.00070 -0.00149 -0.00033 -0.00182 2.90070 R11 2.06565 -0.00009 -0.00018 0.00026 0.00008 2.06573 R12 2.11845 0.00013 -0.00018 -0.00001 -0.00018 2.11827 R13 2.92583 0.00085 0.00063 0.00113 0.00176 2.92759 R14 2.85274 0.00123 0.00212 0.00056 0.00267 2.85541 R15 2.11845 0.00006 -0.00050 0.00025 -0.00026 2.11819 R16 2.85284 0.00121 0.00208 0.00065 0.00273 2.85557 R17 2.11823 -0.00020 -0.00037 -0.00002 -0.00039 2.11785 R18 2.11523 -0.00018 -0.00039 0.00018 -0.00021 2.11501 R19 2.88398 -0.00058 -0.00201 0.00118 -0.00083 2.88315 R20 2.11819 -0.00021 -0.00042 0.00004 -0.00038 2.11781 R21 2.11524 -0.00016 -0.00036 0.00015 -0.00021 2.11503 R22 2.63942 0.00232 0.00180 0.00173 0.00353 2.64295 R23 2.64121 0.00144 0.00148 0.00042 0.00190 2.64311 R24 2.30334 0.00298 0.00109 0.00098 0.00207 2.30541 R25 2.30374 0.00228 0.00093 0.00062 0.00155 2.30529 A1 1.99313 0.00035 0.00030 0.00029 0.00060 1.99373 A2 2.08922 -0.00021 -0.00172 0.00045 -0.00126 2.08796 A3 2.20079 -0.00014 0.00136 -0.00072 0.00064 2.20143 A4 1.86224 -0.00012 -0.00091 -0.00006 -0.00096 1.86127 A5 1.96613 0.00015 -0.00029 0.00008 -0.00022 1.96591 A6 1.87496 -0.00018 0.00052 0.00033 0.00085 1.87581 A7 1.92494 -0.00012 0.00070 0.00029 0.00099 1.92593 A8 1.89625 0.00029 0.00044 -0.00024 0.00020 1.89645 A9 1.93629 -0.00002 -0.00046 -0.00040 -0.00086 1.93543 A10 1.86236 0.00001 -0.00115 -0.00008 -0.00123 1.86113 A11 1.96640 0.00012 -0.00051 0.00009 -0.00042 1.96599 A12 1.87580 -0.00025 -0.00024 0.00039 0.00015 1.87595 A13 1.92480 -0.00012 0.00081 0.00026 0.00107 1.92588 A14 1.89516 0.00026 0.00149 -0.00022 0.00127 1.89643 A15 1.93625 -0.00002 -0.00037 -0.00044 -0.00081 1.93544 A16 1.99329 0.00030 0.00015 0.00028 0.00044 1.99373 A17 2.20063 -0.00012 0.00150 -0.00072 0.00078 2.20141 A18 2.08911 -0.00018 -0.00160 0.00048 -0.00113 2.08798 A19 1.91493 0.00006 -0.00038 -0.00009 -0.00047 1.91446 A20 1.91327 -0.00017 -0.00057 -0.00012 -0.00069 1.91258 A21 1.97818 -0.00050 -0.00248 -0.00044 -0.00292 1.97527 A22 1.94053 -0.00008 0.00156 0.00028 0.00185 1.94238 A23 1.89938 0.00016 0.00154 -0.00037 0.00117 1.90055 A24 1.81610 0.00054 0.00042 0.00080 0.00121 1.81730 A25 1.91314 -0.00044 -0.00039 -0.00020 -0.00060 1.91254 A26 1.91540 0.00012 -0.00088 -0.00006 -0.00094 1.91446 A27 1.97627 0.00015 -0.00056 -0.00045 -0.00100 1.97528 A28 1.93993 0.00015 0.00203 0.00042 0.00246 1.94239 A29 1.81679 0.00034 0.00002 0.00037 0.00038 1.81717 A30 1.90083 -0.00031 -0.00010 -0.00004 -0.00014 1.90069 A31 1.90798 -0.00003 0.00067 -0.00071 -0.00004 1.90794 A32 1.90413 -0.00004 -0.00019 -0.00056 -0.00075 1.90338 A33 1.92102 0.00003 0.00016 -0.00018 -0.00001 1.92100 A34 1.87739 0.00004 0.00048 -0.00002 0.00045 1.87785 A35 1.92681 0.00014 -0.00035 0.00072 0.00037 1.92717 A36 1.92583 -0.00015 -0.00076 0.00074 -0.00002 1.92581 A37 1.92092 -0.00006 0.00026 -0.00022 0.00004 1.92096 A38 1.90847 -0.00003 0.00021 -0.00067 -0.00046 1.90801 A39 1.90360 0.00000 0.00021 -0.00053 -0.00032 1.90328 A40 1.92714 0.00017 -0.00068 0.00074 0.00006 1.92721 A41 1.92551 -0.00012 -0.00041 0.00071 0.00030 1.92581 A42 1.87751 0.00003 0.00043 -0.00006 0.00037 1.87788 A43 1.91179 0.00053 0.00013 0.00190 0.00198 1.91376 A44 1.93985 -0.00075 -0.00023 -0.00152 -0.00170 1.93815 A45 2.32553 -0.00012 -0.00094 0.00017 -0.00070 2.32484 A46 2.01694 0.00091 0.00175 0.00127 0.00310 2.02004 A47 1.93995 -0.00067 -0.00050 -0.00142 -0.00186 1.93809 A48 2.32560 0.00003 -0.00034 0.00009 -0.00014 2.32545 A49 2.01753 0.00065 0.00053 0.00132 0.00196 2.01950 D1 -1.02217 -0.00030 -0.00421 0.00025 -0.00396 -1.02613 D2 -3.13689 -0.00016 -0.00430 -0.00012 -0.00442 -3.14131 D3 1.00873 -0.00011 -0.00390 0.00010 -0.00379 1.00494 D4 2.12941 -0.00014 0.00029 -0.00266 -0.00236 2.12705 D5 0.01469 0.00000 0.00021 -0.00303 -0.00282 0.01187 D6 -2.12287 0.00005 0.00061 -0.00281 -0.00219 -2.12507 D7 -0.00462 0.00014 0.00509 -0.00044 0.00465 0.00003 D8 -3.12731 0.00011 0.00131 -0.00313 -0.00183 -3.12914 D9 3.12624 -0.00003 0.00021 0.00270 0.00291 3.12915 D10 0.00355 -0.00007 -0.00357 0.00000 -0.00356 -0.00002 D11 -1.15835 0.00000 -0.00358 -0.00031 -0.00389 -1.16225 D12 0.97733 -0.00018 -0.00225 -0.00010 -0.00235 0.97498 D13 2.99777 0.00009 -0.00358 0.00054 -0.00305 2.99472 D14 0.98239 0.00003 -0.00410 -0.00008 -0.00418 0.97821 D15 3.11807 -0.00014 -0.00277 0.00013 -0.00263 3.11544 D16 -1.14467 0.00013 -0.00410 0.00077 -0.00333 -1.14800 D17 3.10818 0.00013 -0.00394 -0.00055 -0.00449 3.10369 D18 -1.03933 -0.00005 -0.00261 -0.00033 -0.00294 -1.04226 D19 0.98112 0.00022 -0.00394 0.00031 -0.00364 0.97748 D20 -0.96069 0.00028 -0.00059 0.00054 -0.00004 -0.96073 D21 -3.08048 0.00012 -0.00005 0.00019 0.00015 -3.08033 D22 1.15397 0.00009 -0.00080 0.00095 0.00015 1.15412 D23 1.04771 0.00019 -0.00115 0.00053 -0.00063 1.04708 D24 -1.07208 0.00003 -0.00061 0.00018 -0.00044 -1.07252 D25 -3.12081 0.00001 -0.00137 0.00093 -0.00044 -3.12125 D26 -3.11663 0.00022 -0.00028 0.00048 0.00020 -3.11643 D27 1.04677 0.00006 0.00026 0.00013 0.00039 1.04715 D28 -1.00197 0.00004 -0.00049 0.00088 0.00039 -1.00158 D29 1.02761 0.00015 -0.00182 0.00040 -0.00142 1.02619 D30 -2.13157 0.00018 0.00172 0.00289 0.00462 -2.12695 D31 -3.14078 0.00008 -0.00190 0.00073 -0.00117 3.14124 D32 -0.01677 0.00011 0.00165 0.00322 0.00487 -0.01190 D33 -1.00250 -0.00004 -0.00286 0.00050 -0.00235 -1.00485 D34 2.12151 -0.00001 0.00069 0.00300 0.00369 2.12520 D35 -0.97221 0.00017 -0.00358 0.00033 -0.00326 -0.97547 D36 1.16295 0.00015 -0.00188 0.00068 -0.00120 1.16175 D37 -2.99229 -0.00006 -0.00302 0.00027 -0.00275 -2.99504 D38 -3.11328 0.00009 -0.00271 0.00010 -0.00261 -3.11589 D39 -0.97813 0.00008 -0.00100 0.00046 -0.00055 -0.97867 D40 1.14982 -0.00014 -0.00215 0.00005 -0.00209 1.14773 D41 1.04495 0.00002 -0.00373 0.00063 -0.00310 1.04185 D42 -3.10308 0.00000 -0.00202 0.00098 -0.00104 -3.10412 D43 -0.97513 -0.00021 -0.00317 0.00058 -0.00258 -0.97771 D44 3.08134 -0.00004 -0.00150 -0.00008 -0.00159 3.07976 D45 -1.15323 -0.00003 -0.00065 -0.00084 -0.00149 -1.15473 D46 0.96222 -0.00022 -0.00160 -0.00040 -0.00200 0.96022 D47 1.07292 -0.00006 -0.00078 -0.00008 -0.00086 1.07206 D48 3.12153 -0.00004 0.00007 -0.00084 -0.00077 3.12076 D49 -1.04620 -0.00023 -0.00088 -0.00040 -0.00128 -1.04748 D50 -1.04502 -0.00007 -0.00254 0.00002 -0.00252 -1.04754 D51 1.00358 -0.00006 -0.00168 -0.00074 -0.00242 1.00116 D52 3.11904 -0.00025 -0.00263 -0.00030 -0.00293 3.11611 D53 -0.00420 -0.00002 0.00476 -0.00023 0.00453 0.00033 D54 -2.12467 0.00003 0.00480 -0.00029 0.00450 -2.12017 D55 2.11490 0.00013 0.00392 -0.00066 0.00327 2.11816 D56 2.11616 -0.00011 0.00493 -0.00025 0.00469 2.12085 D57 -0.00431 -0.00006 0.00497 -0.00031 0.00466 0.00035 D58 -2.04793 0.00004 0.00409 -0.00067 0.00342 -2.04451 D59 -2.12521 0.00035 0.00773 -0.00010 0.00763 -2.11758 D60 2.03750 0.00040 0.00776 -0.00016 0.00760 2.04511 D61 -0.00611 0.00050 0.00689 -0.00052 0.00637 0.00025 D62 -2.08514 -0.00041 -0.00761 0.00331 -0.00430 -2.08944 D63 1.03969 0.00066 0.03003 0.00180 0.03182 1.07152 D64 2.06232 -0.00027 -0.00657 0.00400 -0.00257 2.05975 D65 -1.09603 0.00081 0.03107 0.00249 0.03356 -1.06248 D66 -0.00791 -0.00054 -0.00933 0.00343 -0.00590 -0.01381 D67 3.11692 0.00054 0.02831 0.00192 0.03023 -3.13604 D68 2.09509 -0.00059 -0.00341 -0.00279 -0.00620 2.08888 D69 -1.09436 0.00035 0.02636 -0.00494 0.02143 -1.07294 D70 0.01857 -0.00035 -0.00266 -0.00254 -0.00520 0.01337 D71 3.11231 0.00059 0.02711 -0.00469 0.02243 3.13473 D72 -2.05202 -0.00056 -0.00498 -0.00321 -0.00818 -2.06020 D73 1.04172 0.00038 0.02479 -0.00535 0.01945 1.06116 D74 -0.00194 0.00001 0.00248 -0.00019 0.00229 0.00035 D75 2.10667 0.00005 0.00248 -0.00069 0.00179 2.10846 D76 -2.10344 0.00012 0.00232 0.00015 0.00247 -2.10097 D77 -2.10978 -0.00007 0.00176 0.00035 0.00211 -2.10767 D78 -0.00117 -0.00003 0.00176 -0.00015 0.00161 0.00044 D79 2.07191 0.00005 0.00160 0.00069 0.00229 2.07420 D80 2.10048 -0.00012 0.00187 -0.00054 0.00133 2.10182 D81 -2.07409 -0.00008 0.00186 -0.00103 0.00083 -2.07326 D82 -0.00101 0.00000 0.00171 -0.00020 0.00151 0.00050 D83 -0.02441 0.00001 -0.00319 0.00481 0.00163 -0.02279 D84 -3.12737 -0.00072 -0.02722 0.00656 -0.02064 3.13517 D85 0.02010 0.00034 0.00804 -0.00518 0.00286 0.02296 D86 -3.10795 -0.00052 -0.02238 -0.00395 -0.02633 -3.13428 Item Value Threshold Converged? Maximum Force 0.002979 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.026422 0.001800 NO RMS Displacement 0.003937 0.001200 NO Predicted change in Energy=-1.024563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817892 0.251538 0.206012 2 6 0 -0.325401 0.129042 0.060133 3 6 0 -1.194135 2.557218 0.050496 4 6 0 -2.270571 1.516821 0.201012 5 1 0 -2.426126 -0.650229 0.314697 6 1 0 -3.313073 1.828829 0.304888 7 6 0 0.043365 0.802492 -1.270380 8 1 0 -0.384228 0.213666 -2.122995 9 6 0 -0.478739 2.261065 -1.276320 10 1 0 -1.180919 2.438525 -2.131812 11 1 0 -1.599713 3.599195 0.049324 12 1 0 0.021958 -0.933743 0.067361 13 6 0 -0.197240 2.359129 1.200776 14 1 0 0.653996 3.078294 1.081601 15 1 0 -0.705764 2.594432 2.169632 16 6 0 0.316493 0.922537 1.206671 17 1 0 1.431071 0.905363 1.090982 18 1 0 0.069506 0.425025 2.178344 19 8 0 1.897809 2.287589 -1.606267 20 6 0 0.763668 3.096405 -1.481418 21 8 0 0.956662 4.297454 -1.573976 22 6 0 1.534166 0.943679 -1.472270 23 8 0 2.446242 0.137839 -1.555426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504598 0.000000 3 C 2.393621 2.578920 0.000000 4 C 1.343832 2.393629 1.504592 0.000000 5 H 1.093135 2.255019 3.446058 2.175597 0.000000 6 H 2.175589 3.446065 2.255031 1.093137 2.632964 7 C 2.438763 1.536160 2.520950 2.833648 3.274332 8 H 2.735160 2.185560 3.297310 3.264584 3.295149 9 C 2.833521 2.520941 1.536209 2.438662 3.846984 10 H 3.264058 3.297006 2.185574 2.734767 4.132354 11 H 3.358417 3.696748 1.118128 2.193022 4.337163 12 H 2.192981 1.118134 3.696753 3.358395 2.476827 13 C 2.838663 2.508142 1.534986 2.451064 3.848285 14 H 3.855831 3.271192 2.179515 3.430266 4.896649 15 H 3.252965 3.266926 2.175000 2.735933 4.114395 16 C 2.450951 1.534995 2.508171 2.838560 3.284991 17 H 3.430221 2.179568 3.271535 3.855915 4.230892 18 H 2.735409 2.174942 3.266615 3.252356 3.295076 19 O 4.608285 3.518362 3.518193 4.608224 5.569316 20 C 4.195849 3.516773 2.543713 3.812121 5.238137 21 O 5.218807 4.657215 3.208311 4.614925 6.284099 22 C 3.812084 2.543596 3.516526 4.195758 4.627926 23 O 4.615022 3.208132 4.656686 5.218715 5.278103 6 7 8 9 10 6 H 0.000000 7 C 3.847143 0.000000 8 H 4.132977 1.120938 0.000000 9 C 3.274217 1.549214 2.217574 0.000000 10 H 3.294741 2.217553 2.363217 1.120900 0.000000 11 H 2.476916 3.501839 4.202164 2.191919 2.505973 12 H 4.337125 2.191922 2.505832 3.501854 4.201842 13 C 3.285156 2.930465 3.960484 2.494967 3.475640 14 H 4.231085 3.329259 4.421927 2.740573 3.755295 15 H 3.295675 3.950434 4.919154 3.469475 4.330415 16 C 3.848159 2.494954 3.475656 2.930750 3.960547 17 H 4.896696 2.740865 3.755450 3.330078 4.422610 18 H 4.113677 3.469418 4.330366 3.950483 4.918861 19 O 5.569224 2.399437 3.126636 2.399489 3.126907 20 C 4.627900 2.413589 3.168513 1.511103 2.153425 21 O 5.277771 3.625057 4.333212 2.509153 2.887221 22 C 5.238082 1.511020 2.153276 2.413646 3.168793 23 O 6.284100 2.509349 2.887809 3.625121 4.333783 11 12 13 14 15 11 H 0.000000 12 H 4.814320 0.000000 13 C 2.197848 3.489368 0.000000 14 H 2.533009 4.186239 1.120715 0.000000 15 H 2.510856 4.170988 1.119217 1.807452 0.000000 16 C 3.489384 2.197852 1.525698 2.185598 2.183469 17 H 4.186578 2.532925 2.185609 2.307718 2.929591 18 H 4.170656 2.510929 2.183472 2.929899 2.303789 19 O 4.085823 4.086175 3.503404 3.065439 4.596755 20 C 2.860339 4.380747 2.942972 2.565428 3.967540 21 O 3.107687 5.561752 3.576009 2.937694 4.436050 22 C 4.380435 2.860411 3.485175 3.442897 4.583200 23 O 5.561111 3.107873 4.418005 4.337318 5.463153 16 17 18 19 20 16 C 0.000000 17 H 1.120697 0.000000 18 H 1.119227 1.807468 0.000000 19 O 3.503790 3.066520 4.597294 0.000000 20 C 3.485899 3.444319 4.583884 1.398587 0.000000 21 O 4.419488 4.339740 5.464673 2.219540 1.219972 22 C 2.942771 2.565611 3.967520 1.398672 2.286478 23 O 3.575018 2.936518 4.435356 2.219186 3.404357 21 22 23 21 O 0.000000 22 C 3.404653 0.000000 23 O 4.418324 1.219908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343254 0.671138 -0.660597 2 6 0 1.123186 1.289280 -0.033581 3 6 0 1.122610 -1.289639 -0.032265 4 6 0 2.342962 -0.672694 -0.659891 5 1 0 3.133547 1.315333 -1.054796 6 1 0 3.132982 -1.317631 -1.053432 7 6 0 -0.087684 0.774313 -0.826291 8 1 0 -0.056240 1.180955 -1.870396 9 6 0 -0.087904 -0.774902 -0.825764 10 1 0 -0.056212 -1.182262 -1.869540 11 1 0 1.149784 -2.407351 -0.046184 12 1 0 1.150956 2.406968 -0.048648 13 6 0 1.027176 -0.762262 1.406119 14 1 0 0.090995 -1.152635 1.882751 15 1 0 1.894876 -1.151384 1.996310 16 6 0 1.027811 0.763436 1.405378 17 1 0 0.092195 1.155083 1.882030 18 1 0 1.896142 1.152404 1.994763 19 8 0 -2.146359 0.000405 0.132991 20 6 0 -1.411554 -1.143047 -0.196594 21 8 0 -1.949984 -2.208977 0.052836 22 6 0 -1.410955 1.143431 -0.197095 23 8 0 -1.948962 2.209346 0.053002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959315 0.9032410 0.6743507 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 475.3634583358 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Optimization_Exo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000930 0.000048 -0.001503 Ang= -0.20 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) = -0.159908843027 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9966 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 0.000253896 -0.000289405 -0.000031549 2 6 -0.000124819 0.000039677 -0.000038100 3 6 -0.000057495 -0.000119535 -0.000077431 4 6 0.000010092 0.000385498 -0.000017681 5 1 -0.000028617 0.000021469 0.000013632 6 1 -0.000006614 -0.000033454 0.000014298 7 6 0.000056936 -0.000070347 0.000045156 8 1 -0.000011824 0.000006165 -0.000030887 9 6 0.000079495 0.000076801 0.000095615 10 1 -0.000006846 -0.000000189 -0.000044306 11 1 -0.000012776 -0.000004742 0.000009987 12 1 -0.000008963 -0.000000893 0.000006508 13 6 0.000073289 -0.000148668 0.000060533 14 1 -0.000009564 -0.000042648 0.000003847 15 1 0.000020199 -0.000036409 -0.000023550 16 6 -0.000048921 0.000160703 0.000063233 17 1 -0.000028209 0.000026671 0.000000158 18 1 -0.000000383 0.000045019 -0.000023929 19 8 -0.000068744 0.000026009 0.000026921 20 6 -0.000017641 -0.000073806 -0.000076634 21 8 0.000065045 -0.000285991 0.000031306 22 6 -0.000042781 0.000208302 -0.000000110 23 8 -0.000084755 0.000109772 -0.000007016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385498 RMS 0.000094742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273641 RMS 0.000054633 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.01D-04 DEPred=-1.02D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 8.07D-02 DXNew= 1.9544D+00 2.4202D-01 Trust test= 9.83D-01 RLast= 8.07D-02 DXMaxT set to 1.16D+00 ITU= 1 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00400 0.00442 0.00647 0.00657 0.01105 Eigenvalues --- 0.01382 0.01738 0.02087 0.02720 0.03346 Eigenvalues --- 0.03378 0.03852 0.04416 0.04580 0.04617 Eigenvalues --- 0.05031 0.05087 0.05150 0.05269 0.05497 Eigenvalues --- 0.05656 0.06454 0.07731 0.07928 0.08096 Eigenvalues --- 0.08148 0.08170 0.08895 0.09022 0.10632 Eigenvalues --- 0.12076 0.14459 0.15756 0.16004 0.19124 Eigenvalues --- 0.21382 0.23403 0.24815 0.25309 0.26679 Eigenvalues --- 0.27139 0.27536 0.27591 0.27802 0.29471 Eigenvalues --- 0.30037 0.30759 0.31439 0.31461 0.31508 Eigenvalues --- 0.31560 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31586 0.32610 0.37025 0.39565 0.51827 Eigenvalues --- 0.67424 0.92307 1.09695 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-7.12330040D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81991 0.05650 0.12358 Iteration 1 RMS(Cart)= 0.00028717 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84328 -0.00016 0.00000 -0.00046 -0.00046 2.84282 R2 2.53947 0.00022 0.00030 0.00022 0.00052 2.53999 R3 2.06572 0.00000 -0.00005 0.00005 0.00000 2.06573 R4 2.90292 -0.00002 0.00008 -0.00021 -0.00012 2.90280 R5 2.11297 0.00000 -0.00007 0.00006 0.00000 2.11297 R6 2.90072 0.00004 0.00006 0.00004 0.00010 2.90082 R7 2.84327 -0.00015 -0.00002 -0.00043 -0.00045 2.84282 R8 2.90301 -0.00004 0.00011 -0.00033 -0.00022 2.90279 R9 2.11296 0.00000 -0.00007 0.00007 0.00000 2.11296 R10 2.90070 0.00004 0.00006 0.00003 0.00009 2.90079 R11 2.06573 0.00000 -0.00005 0.00005 0.00000 2.06573 R12 2.11827 0.00002 0.00000 0.00010 0.00010 2.11837 R13 2.92759 -0.00006 -0.00020 0.00028 0.00008 2.92767 R14 2.85541 -0.00008 -0.00010 -0.00011 -0.00021 2.85520 R15 2.11819 0.00004 -0.00005 0.00021 0.00017 2.11836 R16 2.85557 -0.00011 -0.00011 -0.00021 -0.00032 2.85525 R17 2.11785 -0.00004 0.00000 -0.00010 -0.00009 2.11775 R18 2.11501 -0.00004 -0.00003 -0.00006 -0.00010 2.11492 R19 2.88315 -0.00021 -0.00021 -0.00037 -0.00058 2.88257 R20 2.11781 -0.00003 -0.00001 -0.00006 -0.00007 2.11774 R21 2.11503 -0.00004 -0.00003 -0.00008 -0.00011 2.11492 R22 2.64295 -0.00023 -0.00031 -0.00006 -0.00037 2.64258 R23 2.64311 -0.00020 -0.00007 -0.00025 -0.00032 2.64278 R24 2.30541 -0.00027 -0.00018 0.00001 -0.00016 2.30525 R25 2.30529 -0.00014 -0.00011 0.00005 -0.00006 2.30523 A1 1.99373 -0.00003 -0.00005 0.00001 -0.00004 1.99369 A2 2.08796 0.00005 -0.00008 0.00041 0.00033 2.08829 A3 2.20143 -0.00002 0.00013 -0.00042 -0.00029 2.20114 A4 1.86127 0.00000 0.00001 -0.00001 0.00000 1.86127 A5 1.96591 -0.00001 -0.00001 -0.00001 -0.00003 1.96589 A6 1.87581 -0.00001 -0.00006 -0.00006 -0.00012 1.87569 A7 1.92593 0.00001 -0.00005 0.00012 0.00007 1.92600 A8 1.89645 -0.00001 0.00004 0.00002 0.00006 1.89652 A9 1.93543 0.00001 0.00007 -0.00005 0.00002 1.93545 A10 1.86113 0.00001 0.00001 0.00006 0.00008 1.86120 A11 1.96599 -0.00001 -0.00002 -0.00005 -0.00007 1.96592 A12 1.87595 -0.00001 -0.00007 -0.00009 -0.00016 1.87579 A13 1.92588 0.00001 -0.00005 0.00014 0.00009 1.92597 A14 1.89643 0.00000 0.00004 0.00001 0.00006 1.89649 A15 1.93544 0.00001 0.00008 -0.00008 0.00000 1.93545 A16 1.99373 -0.00003 -0.00005 0.00002 -0.00003 1.99370 A17 2.20141 -0.00002 0.00013 -0.00042 -0.00029 2.20112 A18 2.08798 0.00005 -0.00009 0.00040 0.00032 2.08830 A19 1.91446 0.00000 0.00002 0.00014 0.00015 1.91461 A20 1.91258 0.00001 0.00002 -0.00003 0.00000 1.91257 A21 1.97527 0.00004 0.00008 0.00016 0.00023 1.97550 A22 1.94238 0.00001 -0.00005 -0.00012 -0.00017 1.94221 A23 1.90055 0.00001 0.00007 -0.00011 -0.00004 1.90051 A24 1.81730 -0.00007 -0.00014 -0.00005 -0.00019 1.81711 A25 1.91254 0.00000 0.00004 -0.00004 0.00000 1.91254 A26 1.91446 0.00000 0.00001 0.00012 0.00013 1.91459 A27 1.97528 0.00004 0.00008 0.00015 0.00023 1.97551 A28 1.94239 0.00002 -0.00007 -0.00007 -0.00014 1.94225 A29 1.81717 -0.00006 -0.00006 -0.00003 -0.00010 1.81708 A30 1.90069 0.00000 0.00001 -0.00014 -0.00013 1.90056 A31 1.90794 0.00000 0.00013 -0.00008 0.00005 1.90798 A32 1.90338 0.00001 0.00010 -0.00003 0.00007 1.90346 A33 1.92100 0.00003 0.00003 0.00005 0.00008 1.92108 A34 1.87785 0.00001 0.00000 0.00010 0.00010 1.87795 A35 1.92717 -0.00003 -0.00013 -0.00001 -0.00014 1.92704 A36 1.92581 -0.00002 -0.00013 -0.00003 -0.00016 1.92565 A37 1.92096 0.00002 0.00004 0.00005 0.00009 1.92105 A38 1.90801 0.00001 0.00012 -0.00009 0.00003 1.90805 A39 1.90328 0.00001 0.00010 0.00002 0.00011 1.90340 A40 1.92721 -0.00003 -0.00013 -0.00001 -0.00015 1.92706 A41 1.92581 -0.00001 -0.00013 -0.00004 -0.00017 1.92564 A42 1.87788 0.00001 0.00001 0.00007 0.00008 1.87796 A43 1.91376 -0.00007 -0.00033 0.00015 -0.00019 1.91357 A44 1.93815 0.00011 0.00027 -0.00003 0.00024 1.93840 A45 2.32484 0.00007 -0.00005 0.00035 0.00032 2.32516 A46 2.02004 -0.00018 -0.00024 -0.00032 -0.00055 2.01949 A47 1.93809 0.00010 0.00024 -0.00001 0.00025 1.93834 A48 2.32545 -0.00002 -0.00004 -0.00001 -0.00003 2.32543 A49 2.01950 -0.00008 -0.00026 0.00002 -0.00022 2.01927 D1 -1.02613 0.00000 -0.00005 0.00009 0.00004 -1.02609 D2 -3.14131 -0.00001 0.00002 -0.00005 -0.00003 -3.14134 D3 1.00494 -0.00001 -0.00002 0.00007 0.00005 1.00499 D4 2.12705 0.00001 0.00048 -0.00023 0.00025 2.12730 D5 0.01187 0.00000 0.00054 -0.00037 0.00018 0.01205 D6 -2.12507 0.00000 0.00050 -0.00025 0.00026 -2.12481 D7 0.00003 0.00000 0.00008 -0.00017 -0.00008 -0.00005 D8 -3.12914 0.00001 0.00057 -0.00024 0.00032 -3.12882 D9 3.12915 -0.00001 -0.00049 0.00019 -0.00030 3.12885 D10 -0.00002 0.00000 -0.00001 0.00011 0.00010 0.00009 D11 -1.16225 0.00001 0.00005 0.00023 0.00028 -1.16197 D12 0.97498 0.00003 0.00002 0.00015 0.00017 0.97515 D13 2.99472 -0.00003 -0.00010 0.00016 0.00006 2.99479 D14 0.97821 0.00000 0.00001 0.00027 0.00028 0.97850 D15 3.11544 0.00002 -0.00003 0.00020 0.00017 3.11561 D16 -1.14800 -0.00003 -0.00014 0.00021 0.00007 -1.14793 D17 3.10369 0.00002 0.00009 0.00030 0.00039 3.10408 D18 -1.04226 0.00004 0.00006 0.00022 0.00028 -1.04198 D19 0.97748 -0.00002 -0.00006 0.00023 0.00018 0.97765 D20 -0.96073 -0.00002 -0.00010 0.00011 0.00001 -0.96072 D21 -3.08033 0.00000 -0.00003 0.00015 0.00011 -3.08022 D22 1.15412 -0.00002 -0.00017 0.00010 -0.00007 1.15404 D23 1.04708 -0.00002 -0.00010 0.00007 -0.00002 1.04706 D24 -1.07252 0.00000 -0.00003 0.00011 0.00008 -1.07244 D25 -3.12125 -0.00002 -0.00017 0.00006 -0.00011 -3.12136 D26 -3.11643 -0.00001 -0.00009 0.00020 0.00011 -3.11631 D27 1.04715 0.00001 -0.00002 0.00024 0.00022 1.04737 D28 -1.00158 -0.00001 -0.00016 0.00019 0.00003 -1.00155 D29 1.02619 0.00001 -0.00007 0.00011 0.00004 1.02622 D30 -2.12695 -0.00001 -0.00052 0.00018 -0.00034 -2.12729 D31 3.14124 0.00001 -0.00013 0.00029 0.00016 3.14140 D32 -0.01190 0.00000 -0.00058 0.00036 -0.00022 -0.01212 D33 -1.00485 0.00001 -0.00009 0.00011 0.00001 -1.00484 D34 2.12520 0.00000 -0.00054 0.00017 -0.00037 2.12483 D35 -0.97547 -0.00002 -0.00006 0.00018 0.00012 -0.97535 D36 1.16175 0.00000 -0.00012 0.00014 0.00002 1.16177 D37 -2.99504 0.00002 -0.00005 0.00015 0.00010 -2.99493 D38 -3.11589 -0.00002 -0.00002 0.00012 0.00010 -3.11579 D39 -0.97867 0.00000 -0.00008 0.00009 0.00000 -0.97867 D40 1.14773 0.00002 -0.00001 0.00010 0.00008 1.14782 D41 1.04185 -0.00003 -0.00012 0.00012 0.00000 1.04185 D42 -3.10412 -0.00001 -0.00018 0.00008 -0.00010 -3.10421 D43 -0.97771 0.00001 -0.00011 0.00010 -0.00001 -0.97773 D44 3.07976 0.00000 0.00001 0.00008 0.00009 3.07985 D45 -1.15473 0.00002 0.00015 0.00013 0.00028 -1.15444 D46 0.96022 0.00002 0.00007 0.00011 0.00018 0.96040 D47 1.07206 0.00000 0.00001 0.00004 0.00005 1.07211 D48 3.12076 0.00002 0.00015 0.00009 0.00025 3.12100 D49 -1.04748 0.00002 0.00007 0.00007 0.00014 -1.04734 D50 -1.04754 -0.00002 -0.00001 -0.00009 -0.00010 -1.04764 D51 1.00116 0.00000 0.00013 -0.00004 0.00010 1.00126 D52 3.11611 0.00001 0.00005 -0.00006 -0.00001 3.11610 D53 0.00033 0.00000 0.00005 -0.00025 -0.00020 0.00013 D54 -2.12017 -0.00001 0.00006 -0.00033 -0.00027 -2.12043 D55 2.11816 0.00002 0.00012 -0.00011 0.00001 2.11817 D56 2.12085 0.00001 0.00005 -0.00017 -0.00012 2.12072 D57 0.00035 0.00000 0.00006 -0.00025 -0.00019 0.00016 D58 -2.04451 0.00003 0.00012 -0.00003 0.00009 -2.04442 D59 -2.11758 -0.00002 0.00003 -0.00039 -0.00037 -2.11795 D60 2.04511 -0.00002 0.00004 -0.00047 -0.00043 2.04468 D61 0.00025 0.00000 0.00010 -0.00025 -0.00015 0.00010 D62 -2.08944 0.00001 -0.00061 0.00081 0.00020 -2.08923 D63 1.07152 0.00002 -0.00029 0.00085 0.00056 1.07208 D64 2.05975 -0.00002 -0.00073 0.00061 -0.00012 2.05964 D65 -1.06248 -0.00001 -0.00042 0.00065 0.00024 -1.06224 D66 -0.01381 0.00000 -0.00063 0.00083 0.00020 -0.01361 D67 -3.13604 0.00001 -0.00032 0.00087 0.00056 -3.13548 D68 2.08888 -0.00002 0.00050 -0.00038 0.00012 2.08901 D69 -1.07294 0.00000 0.00092 -0.00022 0.00069 -1.07224 D70 0.01337 -0.00001 0.00045 -0.00039 0.00006 0.01344 D71 3.13473 0.00001 0.00087 -0.00024 0.00064 3.13537 D72 -2.06020 0.00001 0.00057 -0.00022 0.00035 -2.05985 D73 1.06116 0.00002 0.00099 -0.00007 0.00092 1.06208 D74 0.00035 0.00000 0.00004 -0.00018 -0.00015 0.00020 D75 2.10846 0.00000 0.00013 -0.00027 -0.00014 2.10832 D76 -2.10097 -0.00002 -0.00002 -0.00021 -0.00024 -2.10120 D77 -2.10767 0.00000 -0.00006 -0.00011 -0.00017 -2.10784 D78 0.00044 0.00000 0.00003 -0.00019 -0.00016 0.00028 D79 2.07420 -0.00002 -0.00012 -0.00014 -0.00026 2.07394 D80 2.10182 0.00001 0.00010 -0.00020 -0.00011 2.10171 D81 -2.07326 0.00001 0.00019 -0.00029 -0.00010 -2.07336 D82 0.00050 0.00000 0.00004 -0.00023 -0.00020 0.00030 D83 -0.02279 0.00001 -0.00087 0.00093 0.00006 -0.02273 D84 3.13517 -0.00001 -0.00121 0.00080 -0.00041 3.13476 D85 0.02296 -0.00001 0.00094 -0.00111 -0.00017 0.02279 D86 -3.13428 -0.00001 0.00069 -0.00115 -0.00046 -3.13474 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.001759 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-6.002640D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5046 -DE/DX = -0.0002 ! ! R2 R(1,4) 1.3438 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5362 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,16) 1.535 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5046 -DE/DX = -0.0002 ! ! R8 R(3,9) 1.5362 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,13) 1.535 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1209 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5492 -DE/DX = -0.0001 ! ! R14 R(7,22) 1.511 -DE/DX = -0.0001 ! ! R15 R(9,10) 1.1209 -DE/DX = 0.0 ! ! R16 R(9,20) 1.5111 -DE/DX = -0.0001 ! ! R17 R(13,14) 1.1207 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1192 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5257 -DE/DX = -0.0002 ! ! R20 R(16,17) 1.1207 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1192 -DE/DX = 0.0 ! ! R22 R(19,20) 1.3986 -DE/DX = -0.0002 ! ! R23 R(19,22) 1.3987 -DE/DX = -0.0002 ! ! R24 R(20,21) 1.22 -DE/DX = -0.0003 ! ! R25 R(22,23) 1.2199 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.2325 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6311 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 126.1326 -DE/DX = 0.0 ! ! A4 A(1,2,7) 106.6431 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.6386 -DE/DX = 0.0 ! ! A6 A(1,2,16) 107.4758 -DE/DX = 0.0 ! ! A7 A(7,2,12) 110.3479 -DE/DX = 0.0 ! ! A8 A(7,2,16) 108.6588 -DE/DX = 0.0 ! ! A9 A(12,2,16) 110.8921 -DE/DX = 0.0 ! ! A10 A(4,3,9) 106.6346 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.6427 -DE/DX = 0.0 ! ! A12 A(4,3,13) 107.4838 -DE/DX = 0.0 ! ! A13 A(9,3,11) 110.3446 -DE/DX = 0.0 ! ! A14 A(9,3,13) 108.6576 -DE/DX = 0.0 ! ! A15 A(11,3,13) 110.8928 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2323 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.1315 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6325 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.6905 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5827 -DE/DX = 0.0 ! ! A21 A(2,7,22) 113.1745 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.2901 -DE/DX = 0.0 ! ! A23 A(8,7,22) 108.8935 -DE/DX = 0.0 ! ! A24 A(9,7,22) 104.1238 -DE/DX = -0.0001 ! ! A25 A(3,9,7) 109.5807 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.6905 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.175 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.2908 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.1164 -DE/DX = -0.0001 ! ! A30 A(10,9,20) 108.9016 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.3166 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.0557 -DE/DX = 0.0 ! ! A33 A(3,13,16) 110.0653 -DE/DX = 0.0 ! ! A34 A(14,13,15) 107.5926 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.4188 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.341 -DE/DX = 0.0 ! ! A37 A(2,16,13) 110.0629 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.3212 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.0501 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.4208 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.3406 -DE/DX = 0.0 ! ! A42 A(17,16,18) 107.5946 -DE/DX = 0.0 ! ! A43 A(20,19,22) 109.6506 -DE/DX = -0.0001 ! ! A44 A(9,20,19) 111.0481 -DE/DX = 0.0001 ! ! A45 A(9,20,21) 133.2034 -DE/DX = 0.0001 ! ! A46 A(19,20,21) 115.7397 -DE/DX = -0.0002 ! ! A47 A(7,22,19) 111.0445 -DE/DX = 0.0001 ! ! A48 A(7,22,23) 133.2387 -DE/DX = 0.0 ! ! A49 A(19,22,23) 115.7086 -DE/DX = -0.0001 ! ! D1 D(4,1,2,7) -58.793 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.9838 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.5787 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.8709 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.6801 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -121.7574 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0018 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.2865 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.2873 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -66.5918 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 55.8624 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) 171.5851 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 56.0475 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 178.5016 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) -65.7757 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 177.8286 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -59.7173 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) 56.0054 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -55.0458 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.4902 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.1261 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 59.9935 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -61.4509 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -178.8346 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.5581 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.9975 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.3862 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 58.7961 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -121.8653 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.9797 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.6817 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.5739 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 121.7647 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -55.8904 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 66.5632 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) -171.6029 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -178.5274 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -56.0738 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) 65.7601 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 59.6935 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -177.8528 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) -56.0189 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.4571 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.1609 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 55.0166 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 61.4242 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 178.8062 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -60.0163 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -60.0197 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.3623 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.5398 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0191 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -121.4765 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) 121.3618 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 121.5156 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.02 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) -117.1416 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) -121.3284 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) 117.176 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) 0.0144 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) -119.716 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) 61.3933 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) 118.0152 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) -60.8755 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) -0.791 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) -179.6817 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) 119.6842 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) -61.4748 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) 0.7661 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) 179.6071 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) -118.0408 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) 60.8002 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0199 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 120.8058 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -120.3765 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -120.7606 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0253 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 118.8429 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 120.4252 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -118.7889 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0287 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) -1.3057 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 179.6322 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) 1.3157 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -179.5811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817892 0.251538 0.206012 2 6 0 -0.325401 0.129042 0.060133 3 6 0 -1.194135 2.557218 0.050496 4 6 0 -2.270571 1.516821 0.201012 5 1 0 -2.426126 -0.650229 0.314697 6 1 0 -3.313073 1.828829 0.304888 7 6 0 0.043365 0.802492 -1.270380 8 1 0 -0.384228 0.213666 -2.122995 9 6 0 -0.478739 2.261065 -1.276320 10 1 0 -1.180919 2.438525 -2.131812 11 1 0 -1.599713 3.599195 0.049324 12 1 0 0.021958 -0.933743 0.067361 13 6 0 -0.197240 2.359129 1.200776 14 1 0 0.653996 3.078294 1.081601 15 1 0 -0.705764 2.594432 2.169632 16 6 0 0.316493 0.922537 1.206671 17 1 0 1.431071 0.905363 1.090982 18 1 0 0.069506 0.425025 2.178344 19 8 0 1.897809 2.287589 -1.606267 20 6 0 0.763668 3.096405 -1.481418 21 8 0 0.956662 4.297454 -1.573976 22 6 0 1.534166 0.943679 -1.472270 23 8 0 2.446242 0.137839 -1.555426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504598 0.000000 3 C 2.393621 2.578920 0.000000 4 C 1.343832 2.393629 1.504592 0.000000 5 H 1.093135 2.255019 3.446058 2.175597 0.000000 6 H 2.175589 3.446065 2.255031 1.093137 2.632964 7 C 2.438763 1.536160 2.520950 2.833648 3.274332 8 H 2.735160 2.185560 3.297310 3.264584 3.295149 9 C 2.833521 2.520941 1.536209 2.438662 3.846984 10 H 3.264058 3.297006 2.185574 2.734767 4.132354 11 H 3.358417 3.696748 1.118128 2.193022 4.337163 12 H 2.192981 1.118134 3.696753 3.358395 2.476827 13 C 2.838663 2.508142 1.534986 2.451064 3.848285 14 H 3.855831 3.271192 2.179515 3.430266 4.896649 15 H 3.252965 3.266926 2.175000 2.735933 4.114395 16 C 2.450951 1.534995 2.508171 2.838560 3.284991 17 H 3.430221 2.179568 3.271535 3.855915 4.230892 18 H 2.735409 2.174942 3.266615 3.252356 3.295076 19 O 4.608285 3.518362 3.518193 4.608224 5.569316 20 C 4.195849 3.516773 2.543713 3.812121 5.238137 21 O 5.218807 4.657215 3.208311 4.614925 6.284099 22 C 3.812084 2.543596 3.516526 4.195758 4.627926 23 O 4.615022 3.208132 4.656686 5.218715 5.278103 6 7 8 9 10 6 H 0.000000 7 C 3.847143 0.000000 8 H 4.132977 1.120938 0.000000 9 C 3.274217 1.549214 2.217574 0.000000 10 H 3.294741 2.217553 2.363217 1.120900 0.000000 11 H 2.476916 3.501839 4.202164 2.191919 2.505973 12 H 4.337125 2.191922 2.505832 3.501854 4.201842 13 C 3.285156 2.930465 3.960484 2.494967 3.475640 14 H 4.231085 3.329259 4.421927 2.740573 3.755295 15 H 3.295675 3.950434 4.919154 3.469475 4.330415 16 C 3.848159 2.494954 3.475656 2.930750 3.960547 17 H 4.896696 2.740865 3.755450 3.330078 4.422610 18 H 4.113677 3.469418 4.330366 3.950483 4.918861 19 O 5.569224 2.399437 3.126636 2.399489 3.126907 20 C 4.627900 2.413589 3.168513 1.511103 2.153425 21 O 5.277771 3.625057 4.333212 2.509153 2.887221 22 C 5.238082 1.511020 2.153276 2.413646 3.168793 23 O 6.284100 2.509349 2.887809 3.625121 4.333783 11 12 13 14 15 11 H 0.000000 12 H 4.814320 0.000000 13 C 2.197848 3.489368 0.000000 14 H 2.533009 4.186239 1.120715 0.000000 15 H 2.510856 4.170988 1.119217 1.807452 0.000000 16 C 3.489384 2.197852 1.525698 2.185598 2.183469 17 H 4.186578 2.532925 2.185609 2.307718 2.929591 18 H 4.170656 2.510929 2.183472 2.929899 2.303789 19 O 4.085823 4.086175 3.503404 3.065439 4.596755 20 C 2.860339 4.380747 2.942972 2.565428 3.967540 21 O 3.107687 5.561752 3.576009 2.937694 4.436050 22 C 4.380435 2.860411 3.485175 3.442897 4.583200 23 O 5.561111 3.107873 4.418005 4.337318 5.463153 16 17 18 19 20 16 C 0.000000 17 H 1.120697 0.000000 18 H 1.119227 1.807468 0.000000 19 O 3.503790 3.066520 4.597294 0.000000 20 C 3.485899 3.444319 4.583884 1.398587 0.000000 21 O 4.419488 4.339740 5.464673 2.219540 1.219972 22 C 2.942771 2.565611 3.967520 1.398672 2.286478 23 O 3.575018 2.936518 4.435356 2.219186 3.404357 21 22 23 21 O 0.000000 22 C 3.404653 0.000000 23 O 4.418324 1.219908 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.343254 0.671138 -0.660597 2 6 0 1.123186 1.289280 -0.033581 3 6 0 1.122610 -1.289639 -0.032265 4 6 0 2.342962 -0.672694 -0.659891 5 1 0 3.133547 1.315333 -1.054796 6 1 0 3.132982 -1.317631 -1.053432 7 6 0 -0.087684 0.774313 -0.826291 8 1 0 -0.056240 1.180955 -1.870396 9 6 0 -0.087904 -0.774902 -0.825764 10 1 0 -0.056212 -1.182262 -1.869540 11 1 0 1.149784 -2.407351 -0.046184 12 1 0 1.150956 2.406968 -0.048648 13 6 0 1.027176 -0.762262 1.406119 14 1 0 0.090995 -1.152635 1.882751 15 1 0 1.894876 -1.151384 1.996310 16 6 0 1.027811 0.763436 1.405378 17 1 0 0.092195 1.155083 1.882030 18 1 0 1.896142 1.152404 1.994763 19 8 0 -2.146359 0.000405 0.132991 20 6 0 -1.411554 -1.143047 -0.196594 21 8 0 -1.949984 -2.208977 0.052836 22 6 0 -1.410955 1.143431 -0.197095 23 8 0 -1.948962 2.209346 0.053002 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2959315 0.9032410 0.6743507 ********************************************************************** 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 -- -1.59330 -1.48279 -1.45380 -1.37367 -1.21537 Alpha occ. eigenvalues -- -1.21096 -1.17970 -0.97500 -0.90156 -0.87237 Alpha occ. eigenvalues -- -0.84114 -0.79483 -0.69152 -0.68121 -0.66650 Alpha occ. eigenvalues -- -0.66007 -0.63044 -0.59972 -0.58570 -0.56731 Alpha occ. eigenvalues -- -0.55267 -0.54985 -0.53141 -0.51670 -0.51225 Alpha occ. eigenvalues -- -0.50693 -0.48907 -0.46004 -0.44736 -0.44299 Alpha occ. eigenvalues -- -0.43111 -0.42943 -0.41798 -0.38793 Alpha virt. eigenvalues -- 0.00602 0.02000 0.03488 0.05505 0.07889 Alpha virt. eigenvalues -- 0.08990 0.09102 0.10257 0.11277 0.12025 Alpha virt. eigenvalues -- 0.12497 0.12501 0.12751 0.13202 0.13348 Alpha virt. eigenvalues -- 0.13557 0.14483 0.14962 0.15745 0.16065 Alpha virt. eigenvalues -- 0.16072 0.16578 0.16662 0.17931 0.18795 Alpha virt. eigenvalues -- 0.19316 0.21988 0.22405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163500 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067035 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.067026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163484 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854444 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854444 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 O 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 C 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 4.136891 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857655 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.136925 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857641 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877487 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877500 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 O 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 C 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 4.164484 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.902779 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.901347 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.164493 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.902757 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901353 19 O 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 C 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 O 6.249467 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694713 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.254984 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.694690 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254900 Mulliken charges: 1 1 C -0.163500 2 C -0.067035 3 C -0.067026 4 C -0.163484 5 H 0.145556 6 H 0.145556 7 C -0.136891 8 H 0.142345 9 C -0.136925 10 H 0.142359 11 H 0.122513 12 H 0.122500 13 C -0.164484 14 H 0.097221 15 H 0.098653 16 C -0.164493 17 H 0.097243 18 H 0.098647 19 O -0.249467 20 C 0.305287 21 O -0.254984 22 C 0.305310 23 O -0.254900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017945 2 C 0.055465 3 C 0.055487 4 C -0.017928 7 C 0.005454 9 C 0.005434 13 C 0.031389 16 C 0.031398 19 O -0.249467 20 C 0.305287 21 O -0.254984 22 C 0.305310 23 O -0.254900 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9891 Y= 0.0003 Z= -1.6547 Tot= 5.2563 N-N= 4.753634583358D+02 E-N=-8.523397580501D+02 KE=-4.740160955551D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RAM1|ZDO|C10H10O3|MM5713|22-Jan-20 16|0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.8178921605,0.2515378095,0.2060122414|C,-0.325400908 9,0.1290424971,0.0601332964|C,-1.1941351551,2.5572182306,0.0504961769| C,-2.2705709788,1.5168205923,0.2010121696|H,-2.4261256611,-0.650228612 6,0.3146974152|H,-3.3130727397,1.8288288246,0.3048878351|C,0.043364787 9,0.8024915359,-1.2703804468|H,-0.3842280774,0.2136661369,-2.122995238 1|C,-0.4787386764,2.261065462,-1.2763197675|H,-1.1809190892,2.43852544 69,-2.1318121687|H,-1.599713028,3.5991952591,0.049324333|H,0.021958278 7,-0.9337434944,0.0673609451|C,-0.1972399241,2.3591291046,1.2007761226 |H,0.6539958723,3.0782939844,1.0816009699|H,-0.7057643355,2.5944319994 ,2.1696317013|C,0.3164932999,0.9225367191,1.2066708327|H,1.4310708287, 0.905362734,1.0909818529|H,0.069505949,0.4250253082,2.1783440185|O,1.8 978088727,2.2875887028,-1.6062668928|C,0.7636681395,3.0964052246,-1.48 14180176|O,0.9566617387,4.2974536115,-1.5739761926|C,1.5341656819,0.94 36789993,-1.4722703132|O,2.4462415354,0.1378391342,-1.5554255335||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.1599088|RMSD=3.257e-009|RMSF=9.47 4e-005|Dipole=-1.8806356,-0.6716421,0.5373574|PG=C01 [X(C10H10O3)]||@ The hours that make us happy make us wise. -- John Masefield Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:47:58 2016.