Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8520. 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 08-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\regioDA\psrwexoopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt am1 scf=qc 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=2,8=3,35=1,38=5/8; 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=2,8=3,35=1,38=5/8; 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; ------------- psrwexotsopt1 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.32447 -1.00504 0.24177 C -0.93805 -1.2593 -0.38707 C -1.24714 1.12934 0.44144 C -2.31158 0.14719 0.96891 H -3.1723 -1.64917 0.13601 H -2.97036 0.35502 1.78604 C -0.73944 -0.33885 -1.56099 H 0.31613 -0.30943 -1.73361 H -1.23262 -0.62902 -2.46514 C -1.30832 1.02134 -1.10485 H -0.76901 1.79097 -1.61644 H -2.35027 1.0979 -1.33588 H -1.44327 2.13892 0.73669 H -0.81179 -2.28617 -0.66002 C 0.12303 0.63312 0.93945 H 0.29483 0.89013 1.96382 C 0.10255 -0.86675 0.67814 H -0.14752 -1.42805 1.5541 C 1.53275 -1.07456 0.13598 C 1.3078 1.16194 0.12299 O 1.95295 0.10623 -0.62078 O 1.72078 2.35002 0.1614 O 2.22341 -2.11326 0.30228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5435 estimate D2E/DX2 ! ! R2 R(1,4) 1.3625 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5049 estimate D2E/DX2 ! ! R5 R(2,14) 1.07 estimate D2E/DX2 ! ! R6 R(2,17) 1.54 estimate D2E/DX2 ! ! R7 R(3,4) 1.5414 estimate D2E/DX2 ! ! R8 R(3,10) 1.5513 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(3,15) 1.54 estimate D2E/DX2 ! ! R11 R(4,6) 1.07 estimate D2E/DX2 ! ! R12 R(7,8) 1.07 estimate D2E/DX2 ! ! R13 R(7,9) 1.07 estimate D2E/DX2 ! ! R14 R(7,10) 1.5433 estimate D2E/DX2 ! ! R15 R(10,11) 1.07 estimate D2E/DX2 ! ! R16 R(10,12) 1.07 estimate D2E/DX2 ! ! R17 R(15,16) 1.07 estimate D2E/DX2 ! ! R18 R(15,17) 1.5226 estimate D2E/DX2 ! ! R19 R(15,20) 1.5329 estimate D2E/DX2 ! ! R20 R(17,18) 1.07 estimate D2E/DX2 ! ! R21 R(17,19) 1.5436 estimate D2E/DX2 ! ! R22 R(19,21) 1.4641 estimate D2E/DX2 ! ! R23 R(19,23) 1.2584 estimate D2E/DX2 ! ! R24 R(20,21) 1.4436 estimate D2E/DX2 ! ! R25 R(20,22) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.3793 estimate D2E/DX2 ! ! A2 A(2,1,5) 124.9113 estimate D2E/DX2 ! ! A3 A(4,1,5) 124.7025 estimate D2E/DX2 ! ! A4 A(1,2,7) 109.6089 estimate D2E/DX2 ! ! A5 A(1,2,14) 111.5932 estimate D2E/DX2 ! ! A6 A(1,2,17) 106.4494 estimate D2E/DX2 ! ! A7 A(7,2,14) 111.8643 estimate D2E/DX2 ! ! A8 A(7,2,17) 107.1264 estimate D2E/DX2 ! ! A9 A(14,2,17) 109.9589 estimate D2E/DX2 ! ! A10 A(4,3,10) 105.6353 estimate D2E/DX2 ! ! A11 A(4,3,13) 112.3458 estimate D2E/DX2 ! ! A12 A(4,3,15) 107.3639 estimate D2E/DX2 ! ! A13 A(10,3,13) 109.4823 estimate D2E/DX2 ! ! A14 A(10,3,15) 109.5725 estimate D2E/DX2 ! ! A15 A(13,3,15) 112.2023 estimate D2E/DX2 ! ! A16 A(1,4,3) 111.2688 estimate D2E/DX2 ! ! A17 A(1,4,6) 124.4696 estimate D2E/DX2 ! ! A18 A(3,4,6) 124.2464 estimate D2E/DX2 ! ! A19 A(2,7,8) 105.8344 estimate D2E/DX2 ! ! A20 A(2,7,9) 115.6234 estimate D2E/DX2 ! ! A21 A(2,7,10) 105.0615 estimate D2E/DX2 ! ! A22 A(8,7,9) 109.0165 estimate D2E/DX2 ! ! A23 A(8,7,10) 112.7732 estimate D2E/DX2 ! ! A24 A(9,7,10) 108.5936 estimate D2E/DX2 ! ! A25 A(3,10,7) 109.9643 estimate D2E/DX2 ! ! A26 A(3,10,11) 113.9933 estimate D2E/DX2 ! ! A27 A(3,10,12) 104.3969 estimate D2E/DX2 ! ! A28 A(7,10,11) 107.8684 estimate D2E/DX2 ! ! A29 A(7,10,12) 110.9891 estimate D2E/DX2 ! ! A30 A(11,10,12) 109.641 estimate D2E/DX2 ! ! A31 A(3,15,16) 112.0275 estimate D2E/DX2 ! ! A32 A(3,15,17) 104.4744 estimate D2E/DX2 ! ! A33 A(3,15,20) 113.8442 estimate D2E/DX2 ! ! A34 A(16,15,17) 113.7701 estimate D2E/DX2 ! ! A35 A(16,15,20) 107.6341 estimate D2E/DX2 ! ! A36 A(17,15,20) 104.9991 estimate D2E/DX2 ! ! A37 A(2,17,15) 112.2649 estimate D2E/DX2 ! ! A38 A(2,17,18) 105.9391 estimate D2E/DX2 ! ! A39 A(2,17,19) 110.4152 estimate D2E/DX2 ! ! A40 A(15,17,18) 112.2961 estimate D2E/DX2 ! ! A41 A(15,17,19) 100.3955 estimate D2E/DX2 ! ! A42 A(18,17,19) 115.6879 estimate D2E/DX2 ! ! A43 A(17,19,21) 109.8099 estimate D2E/DX2 ! ! A44 A(17,19,23) 124.9767 estimate D2E/DX2 ! ! A45 A(21,19,23) 125.2037 estimate D2E/DX2 ! ! A46 A(15,20,21) 111.5637 estimate D2E/DX2 ! ! A47 A(15,20,22) 124.2687 estimate D2E/DX2 ! ! A48 A(21,20,22) 124.0218 estimate D2E/DX2 ! ! A49 A(19,21,20) 101.2581 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -75.6375 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 159.8783 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 39.9023 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 105.2819 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -19.2023 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -139.1783 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 26.6016 estimate D2E/DX2 ! ! D8 D(2,1,4,6) -154.7685 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -154.3155 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 24.3144 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 160.7859 estimate D2E/DX2 ! ! D12 D(1,2,7,9) -78.4393 estimate D2E/DX2 ! ! D13 D(1,2,7,10) 41.2488 estimate D2E/DX2 ! ! D14 D(14,2,7,8) -74.8876 estimate D2E/DX2 ! ! D15 D(14,2,7,9) 45.8872 estimate D2E/DX2 ! ! D16 D(14,2,7,10) 165.5753 estimate D2E/DX2 ! ! D17 D(17,2,7,8) 45.6777 estimate D2E/DX2 ! ! D18 D(17,2,7,9) 166.4524 estimate D2E/DX2 ! ! D19 D(17,2,7,10) -73.8595 estimate D2E/DX2 ! ! D20 D(1,2,17,15) -68.353 estimate D2E/DX2 ! ! D21 D(1,2,17,18) 54.554 estimate D2E/DX2 ! ! D22 D(1,2,17,19) -179.4796 estimate D2E/DX2 ! ! D23 D(7,2,17,15) 48.8495 estimate D2E/DX2 ! ! D24 D(7,2,17,18) 171.7565 estimate D2E/DX2 ! ! D25 D(7,2,17,19) -62.277 estimate D2E/DX2 ! ! D26 D(14,2,17,15) 170.6185 estimate D2E/DX2 ! ! D27 D(14,2,17,18) -66.4745 estimate D2E/DX2 ! ! D28 D(14,2,17,19) 59.4919 estimate D2E/DX2 ! ! D29 D(10,3,4,1) 39.8497 estimate D2E/DX2 ! ! D30 D(10,3,4,6) -138.7838 estimate D2E/DX2 ! ! D31 D(13,3,4,1) 159.157 estimate D2E/DX2 ! ! D32 D(13,3,4,6) -19.4766 estimate D2E/DX2 ! ! D33 D(15,3,4,1) -77.022 estimate D2E/DX2 ! ! D34 D(15,3,4,6) 104.3445 estimate D2E/DX2 ! ! D35 D(4,3,10,7) -70.7837 estimate D2E/DX2 ! ! D36 D(4,3,10,11) 167.9504 estimate D2E/DX2 ! ! D37 D(4,3,10,12) 48.34 estimate D2E/DX2 ! ! D38 D(13,3,10,7) 168.0322 estimate D2E/DX2 ! ! D39 D(13,3,10,11) 46.7663 estimate D2E/DX2 ! ! D40 D(13,3,10,12) -72.8441 estimate D2E/DX2 ! ! D41 D(15,3,10,7) 44.5835 estimate D2E/DX2 ! ! D42 D(15,3,10,11) -76.6824 estimate D2E/DX2 ! ! D43 D(15,3,10,12) 163.7072 estimate D2E/DX2 ! ! D44 D(4,3,15,16) -78.5515 estimate D2E/DX2 ! ! D45 D(4,3,15,17) 45.056 estimate D2E/DX2 ! ! D46 D(4,3,15,20) 159.0299 estimate D2E/DX2 ! ! D47 D(10,3,15,16) 167.1888 estimate D2E/DX2 ! ! D48 D(10,3,15,17) -69.2037 estimate D2E/DX2 ! ! D49 D(10,3,15,20) 44.7702 estimate D2E/DX2 ! ! D50 D(13,3,15,16) 45.3571 estimate D2E/DX2 ! ! D51 D(13,3,15,17) 168.9646 estimate D2E/DX2 ! ! D52 D(13,3,15,20) -77.0615 estimate D2E/DX2 ! ! D53 D(2,7,10,3) 25.6031 estimate D2E/DX2 ! ! D54 D(2,7,10,11) 150.4695 estimate D2E/DX2 ! ! D55 D(2,7,10,12) -89.402 estimate D2E/DX2 ! ! D56 D(8,7,10,3) -89.1953 estimate D2E/DX2 ! ! D57 D(8,7,10,11) 35.6712 estimate D2E/DX2 ! ! D58 D(8,7,10,12) 155.7996 estimate D2E/DX2 ! ! D59 D(9,7,10,3) 149.8688 estimate D2E/DX2 ! ! D60 D(9,7,10,11) -85.2648 estimate D2E/DX2 ! ! D61 D(9,7,10,12) 34.8636 estimate D2E/DX2 ! ! D62 D(3,15,17,2) 20.8402 estimate D2E/DX2 ! ! D63 D(3,15,17,18) -98.4083 estimate D2E/DX2 ! ! D64 D(3,15,17,19) 138.119 estimate D2E/DX2 ! ! D65 D(16,15,17,2) 143.3159 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 24.0674 estimate D2E/DX2 ! ! D67 D(16,15,17,19) -99.4052 estimate D2E/DX2 ! ! D68 D(20,15,17,2) -99.252 estimate D2E/DX2 ! ! D69 D(20,15,17,18) 141.4995 estimate D2E/DX2 ! ! D70 D(20,15,17,19) 18.0269 estimate D2E/DX2 ! ! D71 D(3,15,20,21) -111.9578 estimate D2E/DX2 ! ! D72 D(3,15,20,22) 72.2865 estimate D2E/DX2 ! ! D73 D(16,15,20,21) 123.2391 estimate D2E/DX2 ! ! D74 D(16,15,20,22) -52.5166 estimate D2E/DX2 ! ! D75 D(17,15,20,21) 1.7035 estimate D2E/DX2 ! ! D76 D(17,15,20,22) -174.0522 estimate D2E/DX2 ! ! D77 D(2,17,19,21) 85.0407 estimate D2E/DX2 ! ! D78 D(2,17,19,23) -93.8764 estimate D2E/DX2 ! ! D79 D(15,17,19,21) -33.5997 estimate D2E/DX2 ! ! D80 D(15,17,19,23) 147.4833 estimate D2E/DX2 ! ! D81 D(18,17,19,21) -154.682 estimate D2E/DX2 ! ! D82 D(18,17,19,23) 26.401 estimate D2E/DX2 ! ! D83 D(17,19,21,20) 34.5839 estimate D2E/DX2 ! ! D84 D(23,19,21,20) -146.5021 estimate D2E/DX2 ! ! D85 D(15,20,21,19) -21.7657 estimate D2E/DX2 ! ! D86 D(22,20,21,19) 154.0024 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 -2.324471 -1.005038 0.241765 2 6 0 -0.938046 -1.259301 -0.387066 3 6 0 -1.247141 1.129341 0.441438 4 6 0 -2.311579 0.147194 0.968908 5 1 0 -3.172296 -1.649173 0.136010 6 1 0 -2.970364 0.355017 1.786044 7 6 0 -0.739440 -0.338853 -1.560993 8 1 0 0.316134 -0.309428 -1.733615 9 1 0 -1.232622 -0.629021 -2.465135 10 6 0 -1.308318 1.021341 -1.104853 11 1 0 -0.769007 1.790968 -1.616439 12 1 0 -2.350272 1.097895 -1.335876 13 1 0 -1.443274 2.138924 0.736693 14 1 0 -0.811794 -2.286169 -0.660020 15 6 0 0.123026 0.633125 0.939446 16 1 0 0.294827 0.890132 1.963815 17 6 0 0.102554 -0.866752 0.678137 18 1 0 -0.147520 -1.428051 1.554098 19 6 0 1.532745 -1.074561 0.135978 20 6 0 1.307801 1.161941 0.122993 21 8 0 1.952949 0.106229 -0.620782 22 8 0 1.720782 2.350024 0.161404 23 8 0 2.223413 -2.113258 0.302280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543455 0.000000 3 C 2.399184 2.547071 0.000000 4 C 1.362549 2.388197 1.541385 0.000000 5 H 1.070000 2.327548 3.394061 2.159047 0.000000 6 H 2.156786 3.385077 2.318845 1.070000 2.603875 7 C 2.491197 1.504917 2.534381 3.017990 3.242768 8 H 3.370281 2.070850 3.040516 3.796973 4.178463 9 H 2.942929 2.191439 3.397089 3.682296 3.401323 10 C 2.636696 2.419432 1.551265 2.463971 3.485083 11 H 3.700005 3.293034 2.213869 3.430093 4.547685 12 H 2.629058 2.907060 2.092063 2.493463 3.223128 13 H 3.302417 3.614695 1.070000 2.185146 4.207138 14 H 2.177775 1.070000 3.615030 3.289987 2.571263 15 C 3.026645 2.542987 1.540000 2.482800 4.088219 16 H 3.663038 3.415652 2.180027 2.887066 4.670105 17 C 2.469817 1.540000 2.421176 2.634515 3.410385 18 H 2.576873 2.102742 2.997905 2.739890 3.348005 19 C 3.859293 2.532294 3.560654 4.118894 4.739999 20 C 4.231230 3.341617 2.574917 3.852946 5.289026 21 O 4.502801 3.205799 3.523584 4.551372 5.470128 22 O 5.256137 4.516350 3.221343 4.665239 6.319528 23 O 4.681353 3.346530 4.751690 5.110791 5.418182 6 7 8 9 10 6 H 0.000000 7 C 4.081805 0.000000 8 H 4.861127 1.070000 0.000000 9 H 4.696871 1.070000 1.742386 0.000000 10 C 3.400540 1.543313 2.192061 2.140045 0.000000 11 H 4.299397 2.130748 2.367050 2.606064 1.070000 12 H 3.268450 2.170185 3.041131 2.346616 1.070000 13 H 2.572054 3.451684 3.897738 4.237640 2.158355 14 H 4.197441 2.146864 2.516413 2.486298 3.374024 15 C 3.219182 2.817940 2.840942 3.875818 2.525593 16 H 3.313521 3.873549 3.887208 4.925092 3.464681 17 C 3.487550 2.449762 2.484507 3.423357 2.955421 18 H 3.346876 3.352687 3.503619 4.239119 3.796972 19 C 5.004438 2.929812 2.358166 3.822506 3.742206 20 C 4.660425 3.046208 2.568136 4.044713 2.893346 21 O 5.485774 2.886355 2.022456 3.753677 3.421639 22 O 5.350361 4.031055 3.554830 4.949345 3.541786 23 O 5.938793 3.924130 3.322105 4.669660 4.927358 11 12 13 14 15 11 H 0.000000 12 H 1.749132 0.000000 13 H 2.472435 2.490366 0.000000 14 H 4.188032 3.778305 4.683056 0.000000 15 C 2.944295 3.392684 2.182163 3.457522 0.000000 16 H 3.842065 4.234108 2.467044 4.265913 1.070000 17 C 3.617758 3.732619 3.380399 2.154400 1.522607 18 H 4.560771 4.425434 3.882066 2.465754 2.167818 19 C 4.071889 4.686549 4.420863 2.756533 2.355644 20 C 2.781085 3.938768 2.983209 4.122530 1.532950 21 O 3.352420 4.473529 4.184366 3.656352 2.461818 22 O 3.110035 4.514770 3.222851 5.346304 2.471016 23 O 5.280061 5.823543 5.631550 3.188793 3.515711 16 17 18 19 20 16 H 0.000000 17 C 2.185539 0.000000 18 H 2.395311 1.070000 0.000000 19 C 2.955241 1.543557 2.226951 0.000000 20 C 2.118637 2.424129 3.297586 2.247823 0.000000 21 O 3.169230 2.461269 3.390588 1.464077 1.443588 22 O 2.722741 3.637764 4.438919 3.429837 1.258400 23 O 3.937067 2.488592 2.767287 1.258400 3.405498 21 22 23 21 O 0.000000 22 O 2.387537 0.000000 23 O 2.418949 4.493703 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 2.323496 -1.009961 -0.238789 2 6 0 0.936032 -1.260674 0.389175 3 6 0 1.250512 1.126249 -0.442253 4 6 0 2.313486 0.141319 -0.967483 5 1 0 3.169969 -1.655608 -0.131436 6 1 0 2.973384 0.346761 -1.784324 7 6 0 0.738208 -0.338268 1.561697 8 1 0 -0.317456 -0.306551 1.733362 9 1 0 1.230039 -0.628188 2.466655 10 6 0 1.310138 1.020201 1.104234 11 1 0 0.771889 1.791563 1.614320 12 1 0 2.352039 1.095029 1.336059 13 1 0 1.448874 2.135050 -0.738687 14 1 0 0.807538 -2.286926 0.663393 15 6 0 -0.120189 0.632043 -0.940788 16 1 0 -0.290600 0.888014 -1.965649 17 6 0 -0.102875 -0.867520 -0.677456 18 1 0 0.146861 -1.430479 -1.552447 19 6 0 -1.533939 -1.071809 -0.136263 20 6 0 -1.304636 1.164264 -0.126073 21 8 0 -1.952490 0.110811 0.618552 22 8 0 -1.715261 2.353100 -0.166432 23 8 0 -2.226491 -2.109377 -0.301776 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2838787 0.9036681 0.6870375 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 476.2298184904 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. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 6.73D-02 DF= -1.64D-04 DXR= 6.31D-02 DFR= 3.92D-03 which will be used. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 1 and 2. LinEq1: Iter= 0 NonCon= 1 RMS=3.01D-04 Max=3.28D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.05D-04 Max=1.11D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.28D-05 Max=1.10D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.82D-06 Max=9.81D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.37D-07 Max=1.81D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.24D-08 Max=3.97D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.34D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.26D-09 Max=6.73D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -2.61D-03 DF= -1.13D-09 DXR= 2.62D-03 DFR= 6.87D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.41D-06 Max=1.63D-05 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.21D-07 Max=1.47D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.02D-08 Max=6.34D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.24D-08 Max=8.36D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.79D-09 Max=2.61D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.74D-10 Max=4.70D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=8.59D-11 Max=5.97D-10 NDo= 1 Linear equations converged to 3.576D-10 3.576D-09 after 6 iterations. SCF Done: E(RAM1) = -0.795087910164E-01 a.u. after 7 cycles Convg = 0.4234D-07 30 Fock formations. S**2 = 0.0000 -V/T = 0.9983 ********************************************************************** 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 -- -1.59549 -1.45325 -1.42185 -1.36265 -1.22386 Alpha occ. eigenvalues -- -1.20563 -1.18132 -0.96156 -0.90801 -0.87170 Alpha occ. eigenvalues -- -0.82755 -0.80374 -0.69492 -0.68908 -0.67403 Alpha occ. eigenvalues -- -0.66250 -0.62961 -0.60367 -0.57265 -0.56649 Alpha occ. eigenvalues -- -0.55568 -0.54141 -0.52913 -0.52197 -0.51068 Alpha occ. eigenvalues -- -0.50628 -0.49158 -0.46663 -0.45282 -0.44888 Alpha occ. eigenvalues -- -0.43222 -0.42591 -0.42219 -0.37421 Alpha virt. eigenvalues -- -0.00228 0.00778 0.01233 0.03822 0.06744 Alpha virt. eigenvalues -- 0.08888 0.09645 0.10161 0.11658 0.11923 Alpha virt. eigenvalues -- 0.12164 0.12292 0.12870 0.13811 0.13885 Alpha virt. eigenvalues -- 0.14962 0.15147 0.15677 0.16059 0.16290 Alpha virt. eigenvalues -- 0.16558 0.16886 0.17283 0.17730 0.18015 Alpha virt. eigenvalues -- 0.19170 0.20348 0.20977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160661 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.069067 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.060556 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.182391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848051 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851648 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.174834 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896677 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897373 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164011 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.905033 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.881403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.883015 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.133023 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.859783 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.130832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855514 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.706856 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.703065 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.224434 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.261274 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.249413 Mulliken charges: 1 1 C -0.160661 2 C -0.069067 3 C -0.060556 4 C -0.182391 5 H 0.151949 6 H 0.148352 7 C -0.174834 8 H 0.103323 9 H 0.102627 10 C -0.164011 11 H 0.098916 12 H 0.094967 13 H 0.118597 14 H 0.116985 15 C -0.133023 16 H 0.140217 17 C -0.130832 18 H 0.144486 19 C 0.293144 20 C 0.296935 21 O -0.224434 22 O -0.261274 23 O -0.249413 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008712 2 C 0.047918 3 C 0.058040 4 C -0.034039 7 C 0.031115 10 C 0.029872 15 C 0.007194 17 C 0.013653 19 C 0.293144 20 C 0.296935 21 O -0.224434 22 O -0.261274 23 O -0.249413 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4958 Y= -0.6101 Z= -1.0342 Tot= 4.6534 N-N= 4.762298184904D+02 E-N=-8.541350500845D+02 KE=-4.730530796454D+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 0.038061382 0.022547050 0.016460931 2 6 -0.034695727 0.010970118 0.012043697 3 6 0.001435955 -0.030128374 0.001324018 4 6 0.016861274 -0.005792841 -0.036710828 5 1 -0.004246736 -0.016874660 0.001215462 6 1 -0.011499331 0.012460439 0.005820432 7 6 -0.030923721 0.025762953 0.026681273 8 1 0.030143262 0.007077351 -0.020251322 9 1 -0.017301294 -0.014301438 -0.026225207 10 6 0.021375620 -0.023610868 0.022351175 11 1 0.017890042 0.028177121 -0.009994203 12 1 -0.034587901 0.002303231 -0.015425692 13 1 -0.005796326 0.029663604 0.011939865 14 1 0.002226061 -0.033736241 -0.007549384 15 6 -0.015049676 0.003591350 -0.042883082 16 1 0.003145871 0.007534591 0.033402907 17 6 0.035141672 0.003245237 -0.026331774 18 1 0.003538294 -0.019509957 0.030255809 19 6 0.022667858 -0.057304085 -0.003088461 20 6 0.016871186 0.053236389 -0.000108464 21 8 -0.009324108 -0.004628061 0.071104059 22 8 -0.013225245 -0.083313822 -0.019074524 23 8 -0.032708411 0.082630916 -0.024956687 ------------------------------------------------------------------- Cartesian Forces: Max 0.083313822 RMS 0.027666373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089454466 RMS 0.015542369 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 --- 0.00375 0.00484 0.00540 0.00664 0.00808 Eigenvalues --- 0.01165 0.01345 0.01684 0.02203 0.02910 Eigenvalues --- 0.03051 0.03741 0.04261 0.04475 0.04561 Eigenvalues --- 0.05031 0.05116 0.05166 0.05269 0.05322 Eigenvalues --- 0.05648 0.06505 0.07100 0.07251 0.07372 Eigenvalues --- 0.07711 0.08392 0.08664 0.09244 0.10428 Eigenvalues --- 0.11830 0.15201 0.15995 0.15998 0.18545 Eigenvalues --- 0.20864 0.23654 0.24667 0.24921 0.24994 Eigenvalues --- 0.25480 0.26061 0.26284 0.27093 0.28187 Eigenvalues --- 0.28397 0.28686 0.30286 0.34607 0.37009 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.47138 0.80209 0.80209 RFO step: Lambda=-8.77097699D-02 EMin= 3.75411399D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.05344912 RMS(Int)= 0.00198009 Iteration 2 RMS(Cart)= 0.00186579 RMS(Int)= 0.00056297 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00056295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91671 -0.02183 0.00000 -0.04342 -0.04335 2.87335 R2 2.57485 -0.00890 0.00000 -0.01324 -0.01293 2.56192 R3 2.02201 0.01340 0.00000 0.02140 0.02140 2.04340 R4 2.84388 0.02552 0.00000 0.05325 0.05362 2.89751 R5 2.02201 0.03456 0.00000 0.05518 0.05518 2.07719 R6 2.91018 0.02033 0.00000 0.04117 0.04082 2.95099 R7 2.91280 -0.01728 0.00000 -0.03880 -0.03862 2.87418 R8 2.93147 0.00411 0.00000 0.00282 0.00263 2.93410 R9 2.02201 0.03235 0.00000 0.05164 0.05164 2.07364 R10 2.91018 -0.00033 0.00000 0.00123 0.00140 2.91157 R11 2.02201 0.01395 0.00000 0.02226 0.02226 2.04427 R12 2.02201 0.03320 0.00000 0.05300 0.05300 2.07501 R13 2.02201 0.03401 0.00000 0.05430 0.05430 2.07631 R14 2.91644 -0.00164 0.00000 -0.00214 -0.00213 2.91431 R15 2.02201 0.03406 0.00000 0.05438 0.05438 2.07639 R16 2.02201 0.03718 0.00000 0.05935 0.05935 2.08136 R17 2.02201 0.03429 0.00000 0.05475 0.05475 2.07675 R18 2.87731 0.01832 0.00000 0.04332 0.04266 2.91997 R19 2.89685 -0.01020 0.00000 -0.01791 -0.01779 2.87907 R20 2.02201 0.03418 0.00000 0.05456 0.05456 2.07657 R21 2.91690 -0.01476 0.00000 -0.02720 -0.02742 2.88948 R22 2.76670 -0.04660 0.00000 -0.08062 -0.08057 2.68613 R23 2.37803 -0.08945 0.00000 -0.07383 -0.07383 2.30420 R24 2.72799 -0.03963 0.00000 -0.06503 -0.06484 2.66315 R25 2.37803 -0.08358 0.00000 -0.06898 -0.06898 2.30905 A1 1.92648 0.00807 0.00000 0.02517 0.02431 1.95079 A2 2.18011 -0.01156 0.00000 -0.03466 -0.03442 2.14570 A3 2.17647 0.00356 0.00000 0.00992 0.01015 2.18662 A4 1.91304 -0.00785 0.00000 -0.02156 -0.02124 1.89180 A5 1.94767 0.00510 0.00000 0.00432 0.00440 1.95207 A6 1.85789 -0.00891 0.00000 -0.02801 -0.02792 1.82997 A7 1.95240 0.00161 0.00000 0.01135 0.01113 1.96353 A8 1.86971 0.01369 0.00000 0.04152 0.04098 1.91069 A9 1.91915 -0.00382 0.00000 -0.00808 -0.00836 1.91079 A10 1.84368 -0.00499 0.00000 -0.01349 -0.01331 1.83037 A11 1.96080 0.00411 0.00000 0.00161 0.00174 1.96254 A12 1.87385 -0.00833 0.00000 -0.02259 -0.02281 1.85104 A13 1.91083 -0.00479 0.00000 -0.00612 -0.00627 1.90456 A14 1.91240 0.01482 0.00000 0.03961 0.03954 1.95194 A15 1.95830 -0.00061 0.00000 0.00131 0.00115 1.95945 A16 1.94201 0.00595 0.00000 0.01977 0.01919 1.96120 A17 2.17240 0.00413 0.00000 0.01127 0.01147 2.18387 A18 2.16851 -0.01005 0.00000 -0.03059 -0.03040 2.13811 A19 1.84716 0.00500 0.00000 0.02138 0.02177 1.86892 A20 2.01801 -0.00061 0.00000 -0.00916 -0.00927 2.00874 A21 1.83367 -0.00111 0.00000 0.01237 0.01202 1.84569 A22 1.90270 -0.00297 0.00000 -0.01379 -0.01385 1.88885 A23 1.96826 -0.00436 0.00000 -0.02173 -0.02192 1.94634 A24 1.89532 0.00383 0.00000 0.01039 0.01063 1.90594 A25 1.91924 0.00262 0.00000 0.00330 0.00237 1.92161 A26 1.98956 -0.00103 0.00000 -0.00381 -0.00378 1.98578 A27 1.82207 -0.00087 0.00000 0.00071 0.00107 1.82314 A28 1.88266 0.00211 0.00000 0.01683 0.01733 1.89999 A29 1.93712 -0.00303 0.00000 -0.01588 -0.01583 1.92129 A30 1.91360 -0.00007 0.00000 -0.00277 -0.00285 1.91075 A31 1.95525 -0.00496 0.00000 -0.01545 -0.01548 1.93977 A32 1.82342 0.00498 0.00000 0.02355 0.02347 1.84689 A33 1.98696 0.00948 0.00000 0.02244 0.02347 2.01043 A34 1.98566 0.00261 0.00000 0.00342 0.00323 1.98889 A35 1.87857 -0.00098 0.00000 -0.01030 -0.01041 1.86815 A36 1.83258 -0.01101 0.00000 -0.02250 -0.02330 1.80928 A37 1.95939 -0.01061 0.00000 -0.02797 -0.02819 1.93121 A38 1.84899 -0.00149 0.00000 -0.00043 0.00001 1.84900 A39 1.92711 0.01297 0.00000 0.03590 0.03676 1.96387 A40 1.95994 0.00640 0.00000 0.01263 0.01234 1.97227 A41 1.75223 -0.00170 0.00000 0.00848 0.00808 1.76031 A42 2.01914 -0.00580 0.00000 -0.02926 -0.02926 1.98987 A43 1.91654 -0.00146 0.00000 0.00542 0.00346 1.92000 A44 2.18126 0.02780 0.00000 0.05657 0.05677 2.23803 A45 2.18522 -0.02621 0.00000 -0.06101 -0.06063 2.12459 A46 1.94715 -0.00183 0.00000 0.00360 0.00277 1.94993 A47 2.16890 0.02691 0.00000 0.05396 0.05405 2.22295 A48 2.16459 -0.02545 0.00000 -0.05970 -0.05928 2.10531 A49 1.76729 0.02362 0.00000 0.05421 0.05450 1.82179 D1 -1.32012 0.00672 0.00000 0.04607 0.04589 -1.27424 D2 2.79040 0.00675 0.00000 0.04406 0.04390 2.83430 D3 0.69643 0.01408 0.00000 0.06900 0.06872 0.76515 D4 1.83752 0.00180 0.00000 0.01735 0.01739 1.85490 D5 -0.33514 0.00183 0.00000 0.01534 0.01540 -0.31974 D6 -2.42912 0.00917 0.00000 0.04028 0.04022 -2.38889 D7 0.46429 -0.00581 0.00000 -0.05374 -0.05469 0.40960 D8 -2.70122 -0.00466 0.00000 -0.03390 -0.03423 -2.73545 D9 -2.69331 -0.00107 0.00000 -0.02560 -0.02588 -2.71919 D10 0.42437 0.00008 0.00000 -0.00576 -0.00542 0.41895 D11 2.80624 -0.00284 0.00000 0.00324 0.00309 2.80933 D12 -1.36902 -0.00335 0.00000 -0.00435 -0.00450 -1.37352 D13 0.71993 0.00032 0.00000 0.01206 0.01185 0.73178 D14 -1.30703 -0.00086 0.00000 0.00109 0.00100 -1.30603 D15 0.80088 -0.00137 0.00000 -0.00650 -0.00658 0.79430 D16 2.88983 0.00230 0.00000 0.00991 0.00977 2.89960 D17 0.79723 0.00427 0.00000 0.02480 0.02538 0.82260 D18 2.90514 0.00376 0.00000 0.01721 0.01779 2.92293 D19 -1.28909 0.00742 0.00000 0.03362 0.03414 -1.25495 D20 -1.19299 0.00208 0.00000 0.00600 0.00644 -1.18655 D21 0.95215 0.00258 0.00000 0.00443 0.00485 0.95700 D22 -3.13251 0.00250 0.00000 -0.00965 -0.00838 -3.14089 D23 0.85259 -0.00472 0.00000 -0.01251 -0.01276 0.83983 D24 2.99772 -0.00422 0.00000 -0.01408 -0.01435 2.98337 D25 -1.08694 -0.00430 0.00000 -0.02816 -0.02757 -1.11451 D26 2.97785 0.00345 0.00000 0.02220 0.02194 2.99979 D27 -1.16020 0.00395 0.00000 0.02063 0.02035 -1.13985 D28 1.03833 0.00387 0.00000 0.00655 0.00713 1.04546 D29 0.69551 0.01054 0.00000 0.05822 0.05820 0.75371 D30 -2.42224 0.00916 0.00000 0.03775 0.03770 -2.38454 D31 2.77781 0.00386 0.00000 0.04320 0.04329 2.82111 D32 -0.33993 0.00248 0.00000 0.02274 0.02279 -0.31714 D33 -1.34429 -0.00010 0.00000 0.03000 0.03004 -1.31425 D34 1.82115 -0.00148 0.00000 0.00953 0.00954 1.83069 D35 -1.23541 0.00277 0.00000 0.01328 0.01386 -1.22155 D36 2.93129 -0.00119 0.00000 -0.00834 -0.00780 2.92349 D37 0.84369 0.00003 0.00000 -0.00333 -0.00295 0.84074 D38 2.93271 0.00337 0.00000 0.02253 0.02272 2.95543 D39 0.81623 -0.00058 0.00000 0.00091 0.00106 0.81729 D40 -1.27137 0.00063 0.00000 0.00592 0.00591 -1.26546 D41 0.77813 -0.00246 0.00000 -0.00117 -0.00125 0.77688 D42 -1.33836 -0.00642 0.00000 -0.02279 -0.02291 -1.36127 D43 2.85723 -0.00520 0.00000 -0.01778 -0.01805 2.83918 D44 -1.37098 -0.00184 0.00000 0.00327 0.00341 -1.36758 D45 0.78638 0.00175 0.00000 0.01399 0.01367 0.80004 D46 2.77560 -0.00387 0.00000 0.01199 0.01178 2.78737 D47 2.91800 0.00098 0.00000 0.01117 0.01194 2.92994 D48 -1.20783 0.00457 0.00000 0.02189 0.02220 -1.18563 D49 0.78139 -0.00104 0.00000 0.01989 0.02031 0.80170 D50 0.79163 -0.00291 0.00000 -0.00970 -0.00942 0.78221 D51 2.94899 0.00069 0.00000 0.00102 0.00083 2.94982 D52 -1.34498 -0.00493 0.00000 -0.00099 -0.00105 -1.34603 D53 0.44686 -0.00567 0.00000 -0.03448 -0.03442 0.41244 D54 2.62619 -0.00385 0.00000 -0.02586 -0.02582 2.60037 D55 -1.56036 -0.00440 0.00000 -0.02809 -0.02799 -1.58835 D56 -1.55675 -0.00883 0.00000 -0.05653 -0.05637 -1.61312 D57 0.62258 -0.00701 0.00000 -0.04792 -0.04777 0.57481 D58 2.71922 -0.00756 0.00000 -0.05014 -0.04994 2.66928 D59 2.61570 -0.00492 0.00000 -0.03233 -0.03227 2.58344 D60 -1.48815 -0.00310 0.00000 -0.02371 -0.02367 -1.51182 D61 0.60848 -0.00365 0.00000 -0.02594 -0.02583 0.58265 D62 0.36373 -0.00619 0.00000 -0.02899 -0.02867 0.33506 D63 -1.71755 -0.00132 0.00000 -0.01770 -0.01751 -1.73506 D64 2.41063 0.00346 0.00000 0.00563 0.00626 2.41689 D65 2.50134 -0.00739 0.00000 -0.02998 -0.02971 2.47163 D66 0.42006 -0.00253 0.00000 -0.01870 -0.01855 0.40151 D67 -1.73495 0.00226 0.00000 0.00464 0.00522 -1.72973 D68 -1.73227 -0.01420 0.00000 -0.05497 -0.05516 -1.78743 D69 2.46963 -0.00933 0.00000 -0.04368 -0.04400 2.42564 D70 0.31463 -0.00455 0.00000 -0.02035 -0.02023 0.29440 D71 -1.95403 -0.00934 0.00000 -0.05472 -0.05363 -2.00767 D72 1.26164 -0.00281 0.00000 -0.02076 -0.01977 1.24187 D73 2.15093 -0.00875 0.00000 -0.04247 -0.04178 2.10915 D74 -0.91659 -0.00222 0.00000 -0.00851 -0.00791 -0.92450 D75 0.02973 -0.00537 0.00000 -0.02912 -0.02834 0.00139 D76 -3.03778 0.00116 0.00000 0.00484 0.00553 -3.03226 D77 1.48424 0.00428 0.00000 0.05049 0.05004 1.53428 D78 -1.63845 -0.00286 0.00000 -0.00364 -0.00492 -1.64337 D79 -0.58642 0.01196 0.00000 0.06324 0.06257 -0.52385 D80 2.57407 0.00482 0.00000 0.00911 0.00761 2.58168 D81 -2.69971 0.00823 0.00000 0.05689 0.05699 -2.64272 D82 0.46078 0.00109 0.00000 0.00276 0.00203 0.46281 D83 0.60360 -0.00735 0.00000 -0.06718 -0.06737 0.53623 D84 -2.55694 0.00053 0.00000 -0.01133 -0.01512 -2.57206 D85 -0.37988 0.00658 0.00000 0.05552 0.05562 -0.32426 D86 2.68785 0.00270 0.00000 0.02737 0.02982 2.71767 Item Value Threshold Converged? Maximum Force 0.089454 0.000450 NO RMS Force 0.015542 0.000300 NO Maximum Displacement 0.281886 0.001800 NO RMS Displacement 0.054028 0.001200 NO Predicted change in Energy=-4.803315D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.279524 -1.010771 0.261788 2 6 0 -0.936874 -1.269178 -0.403400 3 6 0 -1.244182 1.139674 0.417651 4 6 0 -2.287324 0.163462 0.939330 5 1 0 -3.116708 -1.690244 0.179935 6 1 0 -2.951231 0.404985 1.758564 7 6 0 -0.802845 -0.326237 -1.605019 8 1 0 0.264931 -0.272598 -1.855384 9 1 0 -1.351519 -0.637136 -2.504749 10 6 0 -1.341362 1.038090 -1.128631 11 1 0 -0.805086 1.836693 -1.659622 12 1 0 -2.419177 1.114668 -1.342047 13 1 0 -1.447969 2.173623 0.723498 14 1 0 -0.814965 -2.325495 -0.681922 15 6 0 0.113348 0.632759 0.941125 16 1 0 0.257467 0.903737 1.996368 17 6 0 0.124723 -0.889665 0.677143 18 1 0 -0.126473 -1.481856 1.568059 19 6 0 1.558610 -1.085739 0.183673 20 6 0 1.331972 1.139169 0.179763 21 8 0 2.012644 0.091096 -0.471615 22 8 0 1.789983 2.271975 0.182395 23 8 0 2.279648 -2.058485 0.327329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520513 0.000000 3 C 2.391786 2.563421 0.000000 4 C 1.355710 2.383086 1.520949 0.000000 5 H 1.081323 2.295485 3.401661 2.168129 0.000000 6 H 2.167001 3.396254 2.291688 1.081781 2.628581 7 C 2.476719 1.533294 2.536704 2.986168 3.224987 8 H 3.391397 2.132080 3.072234 3.809801 4.193772 9 H 2.941858 2.233176 3.421841 3.657645 3.381192 10 C 2.647876 2.452153 1.552659 2.436448 3.508277 11 H 3.738160 3.352894 2.234659 3.428014 4.600744 12 H 2.666324 2.959899 2.116076 2.475249 3.266575 13 H 3.323406 3.658415 1.097326 2.189029 4.243774 14 H 2.182663 1.099200 3.660694 3.315299 2.538575 15 C 2.981364 2.555010 1.540738 2.446114 4.050804 16 H 3.620833 3.450637 2.191566 2.853296 4.627442 17 C 2.442865 1.561599 2.461595 2.644956 3.375651 18 H 2.562010 2.142109 3.073293 2.787768 3.303304 19 C 3.839661 2.570165 3.586481 4.113725 4.714238 20 C 4.203793 3.359743 2.587114 3.824690 5.272223 21 O 4.491626 3.248793 3.535141 4.526117 5.468815 22 O 5.229113 4.507624 3.247092 4.652227 6.306727 23 O 4.678467 3.391605 4.759596 5.115548 5.410913 6 7 8 9 10 6 H 0.000000 7 C 4.057578 0.000000 8 H 4.885022 1.098046 0.000000 9 H 4.671288 1.098734 1.779740 0.000000 10 C 3.365768 1.542185 2.196873 2.167992 0.000000 11 H 4.282490 2.163620 2.373261 2.670704 1.098776 12 H 3.224984 2.181259 3.064711 2.358089 1.101407 13 H 2.541503 3.476705 3.945714 4.281501 2.175127 14 H 4.239708 2.202109 2.599533 2.541878 3.433707 15 C 3.179896 2.870876 2.943316 3.953798 2.562101 16 H 3.255925 3.950580 4.027382 5.022268 3.512822 17 C 3.508146 2.527073 2.610387 3.516746 3.021004 18 H 3.402312 3.444032 3.651775 4.336134 3.885643 19 C 5.004119 3.058224 2.548050 3.987194 3.826569 20 C 4.623578 3.144885 2.696940 4.190822 2.978057 21 O 5.450897 3.063617 2.258670 3.997693 3.546522 22 O 5.333768 4.082684 3.599052 5.054969 3.612005 23 O 5.956443 4.029444 3.465936 4.819365 4.981999 11 12 13 14 15 11 H 0.000000 12 H 1.796514 0.000000 13 H 2.491200 2.516169 0.000000 14 H 4.275488 3.852788 4.755834 0.000000 15 C 3.009462 3.443660 2.204391 3.499616 0.000000 16 H 3.919909 4.284149 2.478170 4.330275 1.098971 17 C 3.709184 3.816531 3.443726 2.188990 1.545183 18 H 4.678804 4.524063 3.977709 2.499632 2.218594 19 C 4.186336 4.795039 4.467032 2.814269 2.369757 20 C 2.904633 4.048163 3.015596 4.166021 1.523538 21 O 3.521090 4.631025 4.212014 3.725522 2.428283 22 O 3.211991 4.623885 3.284327 5.354393 2.464509 23 O 5.351259 5.910556 5.653568 3.265963 3.508902 16 17 18 19 20 16 H 0.000000 17 C 2.230306 0.000000 18 H 2.453958 1.098872 0.000000 19 C 2.989456 1.529049 2.216514 0.000000 20 C 2.123686 2.412676 3.305178 2.236424 0.000000 21 O 3.135597 2.417805 3.348174 1.421439 1.409278 22 O 2.740653 3.607469 4.436678 3.365676 1.221896 23 O 3.955966 2.476330 2.767910 1.219331 3.338392 21 22 23 21 O 0.000000 22 O 2.287693 0.000000 23 O 2.308745 4.360466 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 2.269665 -1.045021 -0.323882 2 6 0 0.947257 -1.278950 0.389192 3 6 0 1.263979 1.121181 -0.453535 4 6 0 2.272417 0.126095 -1.006837 5 1 0 3.098243 -1.737566 -0.268214 6 1 0 2.910905 0.353452 -1.849981 7 6 0 0.870614 -0.328961 1.590290 8 1 0 -0.186713 -0.257055 1.877683 9 1 0 1.445523 -0.644914 2.471692 10 6 0 1.413792 1.024499 1.088852 11 1 0 0.909333 1.833860 1.634530 12 1 0 2.499526 1.084566 1.263981 13 1 0 1.473391 2.150422 -0.771235 14 1 0 0.818346 -2.331990 0.676820 15 6 0 -0.119031 0.634055 -0.926679 16 1 0 -0.295789 0.902915 -1.977492 17 6 0 -0.145449 -0.886872 -0.655250 18 1 0 0.064795 -1.486753 -1.551609 19 6 0 -1.564063 -1.057722 -0.110883 20 6 0 -1.301905 1.163236 -0.125465 21 8 0 -1.975931 0.129011 0.554338 22 8 0 -1.741566 2.303264 -0.117404 23 8 0 -2.305154 -2.019299 -0.224558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3074044 0.8844666 0.6829236 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 475.5195143925 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.001696 -0.012799 0.006036 Ang= 1.63 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.09D-01 DF= -5.12D-06 DXR= 7.25D-02 DFR= 5.29D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.25D-04 Max=2.13D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.53D-05 Max=7.05D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.08D-05 Max=9.97D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.89D-06 Max=2.25D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.30D-07 Max=1.90D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.25D-08 Max=3.86D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.76D-09 Max=5.39D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.13D-09 Max=8.68D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.21D-04 DF= -2.17D-11 DXR= 4.21D-04 DFR= 1.77D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.64D-07 Max=8.15D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.05D-07 Max=2.20D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.58D-08 Max=4.60D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.18D-09 Max=7.73D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.42D-09 Max=1.07D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=2.22D-10 Max=1.40D-09 NDo= 1 Linear equations converged to 2.468D-10 2.468D-09 after 5 iterations. SCF Done: E(RAM1) = -0.122214941789 a.u. after 5 cycles Convg = 0.5405D-07 23 Fock formations. S**2 = 0.0000 -V/T = 0.9974 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 0.017786236 0.011456068 0.010390939 2 6 -0.010761333 0.007880509 0.001056788 3 6 0.005759920 -0.012519199 0.000149270 4 6 0.002666011 -0.004248158 -0.017443621 5 1 -0.000018298 -0.010734000 0.004166984 6 1 -0.008079707 0.008210132 -0.000475453 7 6 -0.011884245 0.012847508 0.026286150 8 1 0.013491038 0.004032798 -0.008086614 9 1 -0.007454192 -0.008434989 -0.005710492 10 6 0.013909630 -0.013707696 0.010534485 11 1 0.006374930 0.010711312 -0.000418739 12 1 -0.011835977 0.002344000 -0.009329190 13 1 -0.000885506 0.011372941 0.006207073 14 1 0.001180049 -0.010675580 -0.004018369 15 6 -0.013471183 -0.004093598 -0.026022701 16 1 -0.001167041 0.000680164 0.013411141 17 6 0.010411971 0.005192024 -0.018974501 18 1 0.005270489 -0.006158525 0.012006208 19 6 -0.016372050 -0.010892002 -0.004350487 20 6 -0.007832919 0.009315222 0.005479437 21 8 0.002066938 -0.004300293 0.028655011 22 8 0.005461401 -0.010315413 -0.012358501 23 8 0.005383837 0.012036776 -0.011154820 ------------------------------------------------------------------- Cartesian Forces: Max 0.028655011 RMS 0.010698519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019224737 RMS 0.005364658 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= -4.27D-02 DEPred=-4.80D-02 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 5.0454D-01 1.2221D+00 Trust test= 8.89D-01 RLast= 4.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.00482 0.00529 0.00655 0.00834 Eigenvalues --- 0.01125 0.01366 0.01710 0.02161 0.02867 Eigenvalues --- 0.02999 0.03697 0.04200 0.04414 0.04524 Eigenvalues --- 0.05086 0.05217 0.05276 0.05289 0.05405 Eigenvalues --- 0.05718 0.06429 0.07089 0.07260 0.07417 Eigenvalues --- 0.07766 0.08461 0.08779 0.09269 0.10444 Eigenvalues --- 0.11808 0.15512 0.15931 0.16000 0.18591 Eigenvalues --- 0.21074 0.22473 0.23842 0.24787 0.24921 Eigenvalues --- 0.26068 0.26122 0.26674 0.27152 0.28169 Eigenvalues --- 0.28478 0.28703 0.31218 0.35071 0.36762 Eigenvalues --- 0.37183 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39559 Eigenvalues --- 0.47041 0.80209 0.91310 RFO step: Lambda=-2.72812589D-02 EMin= 3.59626584D-03 Quartic linear search produced a step of 0.51300. Iteration 1 RMS(Cart)= 0.06972217 RMS(Int)= 0.00407879 Iteration 2 RMS(Cart)= 0.00452685 RMS(Int)= 0.00179400 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00179397 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87335 -0.00725 -0.02224 -0.01016 -0.03205 2.84131 R2 2.56192 -0.00360 -0.00663 -0.00533 -0.01078 2.55114 R3 2.04340 0.00644 0.01098 0.01075 0.02173 2.06513 R4 2.89751 -0.00319 0.02751 -0.03280 -0.00516 2.89235 R5 2.07719 0.01141 0.02831 0.00917 0.03747 2.11466 R6 2.95099 -0.00614 0.02094 -0.06031 -0.04011 2.91089 R7 2.87418 -0.00415 -0.01981 -0.00339 -0.02269 2.85149 R8 2.93410 -0.00631 0.00135 -0.03987 -0.03829 2.89581 R9 2.07364 0.01261 0.02649 0.01547 0.04196 2.11561 R10 2.91157 -0.00963 0.00072 -0.03117 -0.03097 2.88060 R11 2.04427 0.00643 0.01142 0.01021 0.02163 2.06590 R12 2.07501 0.01516 0.02719 0.02378 0.05097 2.12597 R13 2.07631 0.01079 0.02786 0.00745 0.03531 2.11161 R14 2.91431 -0.00755 -0.00109 -0.03264 -0.03302 2.88129 R15 2.07639 0.01110 0.02790 0.00852 0.03642 2.11280 R16 2.08136 0.01355 0.03045 0.01443 0.04488 2.12623 R17 2.07675 0.01289 0.02809 0.01470 0.04279 2.11954 R18 2.91997 0.00446 0.02189 0.00262 0.02193 2.94191 R19 2.87907 -0.00182 -0.00912 0.00228 -0.00644 2.87263 R20 2.07657 0.01185 0.02799 0.01109 0.03908 2.11565 R21 2.88948 -0.00871 -0.01406 -0.02114 -0.03633 2.85316 R22 2.68613 -0.01585 -0.04133 -0.01393 -0.05461 2.63152 R23 2.30420 -0.00773 -0.03787 0.02569 -0.01218 2.29202 R24 2.66315 -0.00894 -0.03326 0.00320 -0.02895 2.63420 R25 2.30905 -0.00754 -0.03539 0.02346 -0.01193 2.29712 A1 1.95079 0.00278 0.01247 0.02511 0.03098 1.98177 A2 2.14570 -0.00569 -0.01766 -0.03065 -0.04603 2.09967 A3 2.18662 0.00287 0.00521 0.00496 0.01236 2.19899 A4 1.89180 -0.00064 -0.01090 0.03508 0.02274 1.91454 A5 1.95207 0.00136 0.00226 0.00817 0.01171 1.96378 A6 1.82997 0.00031 -0.01433 0.01391 -0.00099 1.82898 A7 1.96353 0.00219 0.00571 0.00134 0.00666 1.97019 A8 1.91069 -0.00171 0.02102 -0.05235 -0.03151 1.87918 A9 1.91079 -0.00170 -0.00429 -0.00675 -0.01097 1.89982 A10 1.83037 0.00052 -0.00683 0.01282 0.00540 1.83577 A11 1.96254 0.00037 0.00089 -0.00193 0.00048 1.96302 A12 1.85104 -0.00029 -0.01170 0.03223 0.01887 1.86991 A13 1.90456 -0.00021 -0.00322 0.01003 0.00662 1.91117 A14 1.95194 -0.00173 0.02028 -0.05110 -0.03060 1.92134 A15 1.95945 0.00126 0.00059 -0.00191 -0.00105 1.95840 A16 1.96120 0.00090 0.00985 0.01558 0.01899 1.98019 A17 2.18387 0.00360 0.00588 0.00905 0.01727 2.20114 A18 2.13811 -0.00449 -0.01559 -0.02448 -0.03771 2.10040 A19 1.86892 0.00012 0.01117 -0.00443 0.00732 1.87625 A20 2.00874 -0.00345 -0.00476 -0.04195 -0.04637 1.96237 A21 1.84569 0.00455 0.00617 0.04767 0.05189 1.89758 A22 1.88885 0.00068 -0.00711 0.00780 0.00018 1.88903 A23 1.94634 -0.00222 -0.01124 -0.01938 -0.03009 1.91625 A24 1.90594 0.00022 0.00545 0.00920 0.01568 1.92163 A25 1.92161 -0.00092 0.00122 -0.01736 -0.01765 1.90396 A26 1.98578 -0.00177 -0.00194 -0.02271 -0.02374 1.96203 A27 1.82314 0.00215 0.00055 0.03348 0.03417 1.85731 A28 1.89999 0.00371 0.00889 0.02684 0.03629 1.93628 A29 1.92129 -0.00235 -0.00812 -0.00862 -0.01634 1.90495 A30 1.91075 -0.00108 -0.00146 -0.01233 -0.01375 1.89700 A31 1.93977 -0.00150 -0.00794 -0.00555 -0.01273 1.92704 A32 1.84689 0.00455 0.01204 0.04193 0.05214 1.89904 A33 2.01043 -0.00013 0.01204 -0.02874 -0.01370 1.99673 A34 1.98889 -0.00107 0.00166 -0.01714 -0.01561 1.97329 A35 1.86815 0.00160 -0.00534 0.01151 0.00513 1.87329 A36 1.80928 -0.00366 -0.01195 -0.00375 -0.01675 1.79253 A37 1.93121 -0.00457 -0.01446 -0.02119 -0.03574 1.89546 A38 1.84900 0.00201 0.00001 0.02276 0.02237 1.87137 A39 1.96387 0.00018 0.01886 -0.03188 -0.00951 1.95436 A40 1.97227 0.00092 0.00633 0.00098 0.00759 1.97986 A41 1.76031 0.00375 0.00414 0.04328 0.04438 1.80469 A42 1.98987 -0.00257 -0.01501 -0.01664 -0.03113 1.95874 A43 1.92000 -0.00368 0.00177 -0.00370 -0.00894 1.91106 A44 2.23803 0.01917 0.02912 0.05477 0.08519 2.32322 A45 2.12459 -0.01560 -0.03110 -0.05266 -0.08106 2.04353 A46 1.94993 -0.00498 0.00142 -0.01113 -0.01347 1.93645 A47 2.22295 0.01922 0.02773 0.05885 0.08819 2.31114 A48 2.10531 -0.01428 -0.03041 -0.04427 -0.07284 2.03247 A49 1.82179 0.01249 0.02796 0.05245 0.07749 1.89928 D1 -1.27424 0.00822 0.02354 0.14914 0.17302 -1.10122 D2 2.83430 0.00497 0.02252 0.11674 0.13899 2.97330 D3 0.76515 0.00611 0.03525 0.11222 0.14666 0.91181 D4 1.85490 0.00537 0.00892 0.10066 0.11040 1.96530 D5 -0.31974 0.00212 0.00790 0.06827 0.07637 -0.24337 D6 -2.38889 0.00326 0.02064 0.06374 0.08404 -2.30486 D7 0.40960 -0.00584 -0.02806 -0.15500 -0.18598 0.22362 D8 -2.73545 -0.00400 -0.01756 -0.10573 -0.12437 -2.85981 D9 -2.71919 -0.00284 -0.01328 -0.10486 -0.11866 -2.83786 D10 0.41895 -0.00100 -0.00278 -0.05559 -0.05705 0.36190 D11 2.80933 -0.00179 0.00158 -0.01481 -0.01468 2.79465 D12 -1.37352 -0.00301 -0.00231 -0.03452 -0.03770 -1.41123 D13 0.73178 -0.00159 0.00608 -0.01442 -0.01061 0.72117 D14 -1.30603 0.00097 0.00052 0.02207 0.02253 -1.28350 D15 0.79430 -0.00025 -0.00338 0.00236 -0.00048 0.79381 D16 2.89960 0.00117 0.00501 0.02246 0.02661 2.92621 D17 0.82260 -0.00093 0.01302 -0.02275 -0.00878 0.81382 D18 2.92293 -0.00215 0.00913 -0.04247 -0.03180 2.89113 D19 -1.25495 -0.00073 0.01752 -0.02236 -0.00470 -1.25965 D20 -1.18655 0.00228 0.00330 0.02455 0.02920 -1.15735 D21 0.95700 0.00202 0.00249 0.02780 0.03129 0.98829 D22 -3.14089 0.00032 -0.00430 0.00251 0.00174 -3.13915 D23 0.83983 0.00090 -0.00654 0.04799 0.04032 0.88015 D24 2.98337 0.00063 -0.00736 0.05124 0.04241 3.02579 D25 -1.11451 -0.00106 -0.01414 0.02595 0.01286 -1.10165 D26 2.99979 0.00138 0.01126 0.01055 0.02159 3.02138 D27 -1.13985 0.00111 0.01044 0.01380 0.02368 -1.11616 D28 1.04546 -0.00058 0.00366 -0.01149 -0.00587 1.03958 D29 0.75371 0.00439 0.02986 0.10620 0.13515 0.88886 D30 -2.38454 0.00258 0.01934 0.05834 0.07736 -2.30718 D31 2.82111 0.00465 0.02221 0.12512 0.14673 2.96784 D32 -0.31714 0.00285 0.01169 0.07726 0.08894 -0.22820 D33 -1.31425 0.00625 0.01541 0.14349 0.15878 -1.15547 D34 1.83069 0.00444 0.00489 0.09563 0.10099 1.93168 D35 -1.22155 0.00246 0.00711 0.01808 0.02703 -1.19452 D36 2.92349 -0.00042 -0.00400 0.01239 0.00978 2.93327 D37 0.84074 0.00045 -0.00151 0.01801 0.01776 0.85851 D38 2.95543 0.00185 0.01165 0.00800 0.01993 2.97537 D39 0.81729 -0.00104 0.00054 0.00231 0.00269 0.81997 D40 -1.26546 -0.00016 0.00303 0.00793 0.01067 -1.25479 D41 0.77688 0.00159 -0.00064 0.03896 0.03760 0.81448 D42 -1.36127 -0.00130 -0.01175 0.03328 0.02035 -1.34091 D43 2.83918 -0.00042 -0.00926 0.03890 0.02833 2.86751 D44 -1.36758 -0.00093 0.00175 0.00212 0.00294 -1.36464 D45 0.80004 -0.00015 0.00701 0.00534 0.01050 0.81054 D46 2.78737 -0.00178 0.00604 0.01269 0.01602 2.80339 D47 2.92994 -0.00053 0.00613 -0.00616 0.00133 2.93127 D48 -1.18563 0.00025 0.01139 -0.00294 0.00889 -1.17674 D49 0.80170 -0.00137 0.01042 0.00441 0.01441 0.81611 D50 0.78221 0.00010 -0.00483 0.02039 0.01587 0.79808 D51 2.94982 0.00088 0.00043 0.02361 0.02343 2.97326 D52 -1.34603 -0.00075 -0.00054 0.03096 0.02895 -1.31708 D53 0.41244 -0.00191 -0.01766 -0.03437 -0.05306 0.35938 D54 2.60037 -0.00220 -0.01325 -0.05629 -0.07038 2.52999 D55 -1.58835 -0.00264 -0.01436 -0.05999 -0.07500 -1.66335 D56 -1.61312 -0.00355 -0.02892 -0.04677 -0.07566 -1.68878 D57 0.57481 -0.00384 -0.02451 -0.06869 -0.09298 0.48183 D58 2.66928 -0.00428 -0.02562 -0.07240 -0.09761 2.57167 D59 2.58344 -0.00315 -0.01655 -0.05036 -0.06712 2.51631 D60 -1.51182 -0.00344 -0.01214 -0.07228 -0.08444 -1.59626 D61 0.58265 -0.00388 -0.01325 -0.07598 -0.08906 0.49359 D62 0.33506 -0.00279 -0.01471 -0.04817 -0.06332 0.27173 D63 -1.73506 -0.00281 -0.00898 -0.06316 -0.07195 -1.80701 D64 2.41689 -0.00253 0.00321 -0.07069 -0.06674 2.35015 D65 2.47163 -0.00212 -0.01524 -0.03612 -0.05222 2.41941 D66 0.40151 -0.00215 -0.00951 -0.05110 -0.06085 0.34066 D67 -1.72973 -0.00187 0.00268 -0.05863 -0.05563 -1.78536 D68 -1.78743 -0.00297 -0.02830 -0.03298 -0.06341 -1.85084 D69 2.42564 -0.00299 -0.02257 -0.04796 -0.07204 2.35360 D70 0.29440 -0.00271 -0.01038 -0.05549 -0.06682 0.22758 D71 -2.00767 -0.00443 -0.02751 -0.04627 -0.07021 -2.07787 D72 1.24187 -0.00288 -0.01014 -0.07984 -0.08804 1.15383 D73 2.10915 -0.00362 -0.02143 -0.02817 -0.04837 2.06078 D74 -0.92450 -0.00208 -0.00406 -0.06175 -0.06620 -0.99070 D75 0.00139 -0.00131 -0.01454 -0.01203 -0.02464 -0.02324 D76 -3.03226 0.00023 0.00284 -0.04561 -0.04247 -3.07472 D77 1.53428 0.00390 0.02567 0.10569 0.12920 1.66347 D78 -1.64337 -0.00008 -0.00252 0.05369 0.04737 -1.59600 D79 -0.52385 0.00701 0.03210 0.11964 0.15003 -0.37382 D80 2.58168 0.00304 0.00391 0.06764 0.06820 2.64989 D81 -2.64272 0.00478 0.02923 0.09907 0.12876 -2.51396 D82 0.46281 0.00081 0.00104 0.04707 0.04694 0.50975 D83 0.53623 -0.00530 -0.03456 -0.12636 -0.16179 0.37445 D84 -2.57206 -0.00245 -0.00775 -0.08085 -0.09850 -2.67056 D85 -0.32426 0.00329 0.02854 0.07953 0.10963 -0.21463 D86 2.71767 0.00418 0.01530 0.11763 0.13503 2.85269 Item Value Threshold Converged? Maximum Force 0.019225 0.000450 NO RMS Force 0.005365 0.000300 NO Maximum Displacement 0.383527 0.001800 NO RMS Displacement 0.069194 0.001200 NO Predicted change in Energy=-2.416399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249458 -1.032273 0.336387 2 6 0 -0.945609 -1.281808 -0.369578 3 6 0 -1.264087 1.145956 0.410714 4 6 0 -2.340129 0.199072 0.882358 5 1 0 -3.042120 -1.784188 0.312538 6 1 0 -3.064289 0.517695 1.636825 7 6 0 -0.805885 -0.318386 -1.550648 8 1 0 0.285536 -0.267952 -1.818820 9 1 0 -1.371557 -0.662376 -2.450820 10 6 0 -1.295676 1.059460 -1.118913 11 1 0 -0.694269 1.867476 -1.604145 12 1 0 -2.372501 1.180010 -1.422044 13 1 0 -1.453866 2.202280 0.729325 14 1 0 -0.816261 -2.353484 -0.664555 15 6 0 0.064051 0.614978 0.937730 16 1 0 0.185734 0.873002 2.022457 17 6 0 0.137123 -0.915650 0.663076 18 1 0 -0.048003 -1.540722 1.573246 19 6 0 1.530155 -1.106338 0.112918 20 6 0 1.286881 1.144624 0.206324 21 8 0 2.003047 0.105118 -0.384994 22 8 0 1.773872 2.255082 0.120476 23 8 0 2.305399 -2.039052 0.124375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503555 0.000000 3 C 2.391896 2.569888 0.000000 4 C 1.350006 2.388522 1.508942 0.000000 5 H 1.092821 2.261200 3.428817 2.179634 0.000000 6 H 2.181168 3.428217 2.266890 1.093230 2.655728 7 C 2.480814 1.530566 2.490219 2.922530 3.258954 8 H 3.413986 2.154977 3.061256 3.795865 4.232606 9 H 2.945515 2.212848 3.386738 3.576353 3.418390 10 C 2.720835 2.483060 1.532396 2.415830 3.631177 11 H 3.820055 3.391949 2.214710 3.416888 4.745601 12 H 2.828677 3.033852 2.142136 2.504707 3.499090 13 H 3.354057 3.688466 1.119531 2.195843 4.311402 14 H 2.191240 1.119031 3.688202 3.351216 2.496649 15 C 2.902994 2.515207 1.524347 2.440518 3.974313 16 H 3.521799 3.412474 2.184994 2.852016 4.517026 17 C 2.411658 1.540375 2.505453 2.725338 3.314336 18 H 2.575800 2.155759 3.169949 2.959400 3.257821 19 C 3.786938 2.528438 3.601291 4.156348 4.626557 20 C 4.154695 3.347125 2.559143 3.808713 5.227759 21 O 4.460701 3.258585 3.520037 4.525283 5.432287 22 O 5.200049 4.488354 3.247090 4.661829 6.288590 23 O 4.669612 3.374383 4.792441 5.211973 5.356895 6 7 8 9 10 6 H 0.000000 7 C 3.994923 0.000000 8 H 4.876480 1.125016 0.000000 9 H 4.578947 1.117417 1.816852 0.000000 10 C 3.318975 1.524714 2.179937 2.178177 0.000000 11 H 4.235894 2.189364 2.359270 2.752404 1.118048 12 H 3.205295 2.171639 3.052735 2.335521 1.125154 13 H 2.500969 3.460046 3.952292 4.280929 2.178771 14 H 4.312035 2.219660 2.625972 2.521694 3.476272 15 C 3.206979 2.796424 2.902963 3.895495 2.505236 16 H 3.292052 3.894842 4.008384 4.979231 3.478153 17 C 3.640289 2.479227 2.569309 3.469382 3.021499 18 H 3.652274 3.439070 3.638310 4.326245 3.945295 19 C 5.105751 2.974123 2.446135 3.897407 3.767415 20 C 4.622992 3.099520 2.664446 4.170486 2.903981 21 O 5.471369 3.070539 2.268233 4.030463 3.511550 22 O 5.359630 4.008809 3.513078 5.001685 3.519620 23 O 6.136612 3.930202 3.315516 4.695409 4.910630 11 12 13 14 15 11 H 0.000000 12 H 1.822700 0.000000 13 H 2.476724 2.552903 0.000000 14 H 4.325993 3.934622 4.806706 0.000000 15 C 2.933416 3.438690 2.206136 3.486263 0.000000 16 H 3.862075 4.301559 2.475370 4.316739 1.121612 17 C 3.684738 3.877851 3.501017 2.176904 1.556790 18 H 4.704177 4.666630 4.086406 2.501710 2.250217 19 C 4.091447 4.776424 4.497921 2.768665 2.406804 20 C 2.779436 4.005485 2.983934 4.173535 1.520129 21 O 3.444960 4.623450 4.194049 3.751183 2.401929 22 O 3.035832 4.552753 3.285084 5.344524 2.506259 23 O 5.219842 5.885280 5.699731 3.235126 3.567781 16 17 18 19 20 16 H 0.000000 17 C 2.247121 0.000000 18 H 2.466270 1.119551 0.000000 19 C 3.061306 1.509826 2.193588 0.000000 20 C 2.141178 2.403184 3.295675 2.265996 0.000000 21 O 3.112570 2.371095 3.278765 1.392540 1.393960 22 O 2.837227 3.609280 4.453975 3.370252 1.215585 23 O 4.071333 2.500730 2.808213 1.212885 3.343634 21 22 23 21 O 0.000000 22 O 2.220443 0.000000 23 O 2.224486 4.326907 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 2.222620 -1.099748 -0.355819 2 6 0 0.913944 -1.313919 0.352823 3 6 0 1.310677 1.111041 -0.399835 4 6 0 2.352425 0.134365 -0.887451 5 1 0 2.989668 -1.878056 -0.344416 6 1 0 3.083871 0.437607 -1.641229 7 6 0 0.811357 -0.360681 1.545905 8 1 0 -0.276679 -0.276913 1.819438 9 1 0 1.368732 -0.734289 2.439422 10 6 0 1.345429 1.005076 1.128499 11 1 0 0.773434 1.826890 1.625967 12 1 0 2.426892 1.085776 1.428326 13 1 0 1.534560 2.164175 -0.706648 14 1 0 0.749849 -2.384137 0.635556 15 6 0 -0.036631 0.631304 -0.927325 16 1 0 -0.153893 0.906340 -2.008352 17 6 0 -0.159978 -0.899216 -0.670636 18 1 0 0.000427 -1.519112 -1.589001 19 6 0 -1.556429 -1.049706 -0.116694 20 6 0 -1.238062 1.192795 -0.184301 21 8 0 -1.986381 0.170829 0.397704 22 8 0 -1.687136 2.317843 -0.083078 23 8 0 -2.362603 -1.955690 -0.135883 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3272431 0.8979491 0.6832387 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 477.0210767090 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.003256 0.010443 0.009790 Ang= -1.68 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.12D-01 DF= -1.19D-05 DXR= 7.40D-02 DFR= 5.51D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=3.09D-04 Max=3.25D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.23D-05 Max=4.28D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.15D-06 Max=8.80D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.51D-06 Max=1.14D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.15D-07 Max=2.31D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=8.84D-08 Max=8.95D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.01D-08 Max=7.74D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.66D-09 Max=1.48D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.31D-03 DF= -3.92D-10 DXR= 1.31D-03 DFR= 1.70D-06 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.00D-06 Max=8.29D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.59D-07 Max=2.63D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.38D-08 Max=7.30D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=9.02D-09 Max=1.04D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.51D-09 Max=1.19D-08 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=2.81D-10 Max=2.10D-09 NDo= 1 Linear equations converged to 2.938D-10 2.938D-09 after 5 iterations. SCF Done: E(RAM1) = -0.143729803304 a.u. after 5 cycles Convg = 0.6803D-07 24 Fock formations. S**2 = 0.0000 -V/T = 0.9970 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 -0.003724952 0.006606275 -0.001103094 2 6 -0.003158236 -0.005251308 -0.002428924 3 6 -0.002733623 0.004609430 0.003637654 4 6 0.000487592 -0.005668014 0.001970441 5 1 0.003087644 -0.003082822 0.006163224 6 1 -0.003846350 0.002535938 -0.005950872 7 6 -0.000258086 0.001381492 -0.001586863 8 1 -0.003227697 0.000322545 -0.005440395 9 1 -0.000299680 -0.002226408 0.002107332 10 6 -0.002834296 -0.001257922 -0.004957055 11 1 0.000514001 -0.000549854 0.002583962 12 1 0.002747078 0.002675883 -0.003541314 13 1 0.001606549 -0.001327602 0.002589637 14 1 -0.001907423 0.001258516 -0.002914712 15 6 0.006224521 -0.003035035 -0.001241449 16 1 -0.001559358 -0.003195162 -0.000072174 17 6 -0.001409160 -0.000489285 0.003704553 18 1 0.005304808 0.002728921 0.002054525 19 6 -0.012377583 0.002479732 0.009016760 20 6 -0.010330358 -0.000448417 0.006608358 21 8 0.017523173 0.005270408 -0.000164882 22 8 0.002862966 0.008023234 -0.004640233 23 8 0.007308471 -0.011360544 -0.006394481 ------------------------------------------------------------------- Cartesian Forces: Max 0.017523173 RMS 0.004820050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013347286 RMS 0.002596817 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= -2.15D-02 DEPred=-2.42D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-01 DXNew= 8.4853D-01 2.3304D+00 Trust test= 8.90D-01 RLast= 7.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00463 0.00488 0.00640 0.00873 Eigenvalues --- 0.00896 0.01357 0.01809 0.02151 0.02879 Eigenvalues --- 0.03055 0.03626 0.04183 0.04475 0.04605 Eigenvalues --- 0.05011 0.05113 0.05181 0.05235 0.05361 Eigenvalues --- 0.05738 0.06539 0.07220 0.07416 0.07685 Eigenvalues --- 0.07753 0.08591 0.08964 0.09402 0.10522 Eigenvalues --- 0.12202 0.15460 0.15963 0.16000 0.18783 Eigenvalues --- 0.20576 0.22338 0.24102 0.24824 0.24878 Eigenvalues --- 0.26079 0.26257 0.26901 0.27395 0.28265 Eigenvalues --- 0.28769 0.29806 0.34006 0.36201 0.36601 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37575 0.38999 Eigenvalues --- 0.47220 0.80232 0.92878 RFO step: Lambda=-1.48938110D-02 EMin= 3.40853661D-03 Quartic linear search produced a step of 0.26325. Iteration 1 RMS(Cart)= 0.07176448 RMS(Int)= 0.00363328 Iteration 2 RMS(Cart)= 0.00431540 RMS(Int)= 0.00126176 Iteration 3 RMS(Cart)= 0.00002101 RMS(Int)= 0.00126162 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84131 0.00221 -0.00844 0.01835 0.01012 2.85143 R2 2.55114 -0.00405 -0.00284 -0.00433 -0.00670 2.54444 R3 2.06513 -0.00025 0.00572 -0.00518 0.00053 2.06567 R4 2.89235 0.00351 -0.00136 0.00746 0.00621 2.89856 R5 2.11466 -0.00066 0.00987 -0.01181 -0.00194 2.11272 R6 2.91089 0.01160 -0.01056 0.03552 0.02459 2.93548 R7 2.85149 0.00160 -0.00597 0.01041 0.00463 2.85612 R8 2.89581 0.00695 -0.01008 0.02705 0.01710 2.91291 R9 2.11561 -0.00079 0.01105 -0.01211 -0.00107 2.11454 R10 2.88060 0.00571 -0.00815 0.02531 0.01708 2.89768 R11 2.06590 -0.00082 0.00570 -0.00685 -0.00115 2.06475 R12 2.12597 -0.00182 0.01342 -0.01589 -0.00247 2.12350 R13 2.11161 -0.00086 0.00929 -0.01208 -0.00278 2.10883 R14 2.88129 0.00114 -0.00869 0.00772 -0.00078 2.88051 R15 2.11280 -0.00124 0.00959 -0.01323 -0.00365 2.10916 R16 2.12623 -0.00139 0.01181 -0.01497 -0.00315 2.12308 R17 2.11954 -0.00097 0.01126 -0.01308 -0.00182 2.11772 R18 2.94191 0.00033 0.00577 -0.01294 -0.00849 2.93341 R19 2.87263 0.00126 -0.00170 0.00195 0.00088 2.87350 R20 2.11565 -0.00073 0.01029 -0.01207 -0.00178 2.11386 R21 2.85316 0.00274 -0.00956 0.01956 0.00901 2.86217 R22 2.63152 0.01082 -0.01438 0.04981 0.03550 2.66702 R23 2.29202 0.01335 -0.00321 0.02798 0.02477 2.31679 R24 2.63420 0.00683 -0.00762 0.02997 0.02330 2.65750 R25 2.29712 0.00880 -0.00314 0.02140 0.01826 2.31538 A1 1.98177 0.00096 0.00816 0.00576 0.00946 1.99124 A2 2.09967 -0.00104 -0.01212 -0.00120 -0.01133 2.08834 A3 2.19899 0.00013 0.00325 -0.00309 0.00208 2.20107 A4 1.91454 -0.00059 0.00599 -0.00466 0.00036 1.91490 A5 1.96378 0.00039 0.00308 -0.01144 -0.00757 1.95621 A6 1.82898 -0.00112 -0.00026 -0.00364 -0.00465 1.82433 A7 1.97019 -0.00160 0.00175 -0.02350 -0.02190 1.94828 A8 1.87918 0.00248 -0.00829 0.02623 0.01785 1.89703 A9 1.89982 0.00062 -0.00289 0.02088 0.01854 1.91836 A10 1.83577 -0.00213 0.00142 -0.00606 -0.00534 1.83042 A11 1.96302 -0.00008 0.00013 -0.00708 -0.00592 1.95710 A12 1.86991 0.00087 0.00497 0.00889 0.01287 1.88278 A13 1.91117 0.00115 0.00174 0.01589 0.01785 1.92902 A14 1.92134 0.00233 -0.00806 0.01263 0.00455 1.92589 A15 1.95840 -0.00207 -0.00028 -0.02292 -0.02285 1.93554 A16 1.98019 0.00102 0.00500 0.00182 0.00230 1.98249 A17 2.20114 0.00011 0.00455 -0.00111 0.00547 2.20661 A18 2.10040 -0.00112 -0.00993 0.00000 -0.00787 2.09252 A19 1.87625 0.00151 0.00193 0.01636 0.01899 1.89524 A20 1.96237 -0.00068 -0.01221 -0.01056 -0.02248 1.93990 A21 1.89758 -0.00079 0.01366 0.00345 0.01510 1.91267 A22 1.88903 -0.00138 0.00005 -0.01879 -0.01900 1.87002 A23 1.91625 -0.00036 -0.00792 -0.00199 -0.00988 1.90638 A24 1.92163 0.00170 0.00413 0.01156 0.01684 1.93846 A25 1.90396 -0.00003 -0.00465 0.00525 -0.00142 1.90254 A26 1.96203 -0.00005 -0.00625 -0.00499 -0.01061 1.95142 A27 1.85731 0.00047 0.00900 0.00975 0.01941 1.87672 A28 1.93628 0.00067 0.00955 0.00086 0.01117 1.94745 A29 1.90495 -0.00021 -0.00430 0.00208 -0.00185 1.90310 A30 1.89700 -0.00088 -0.00362 -0.01252 -0.01633 1.88066 A31 1.92704 0.00013 -0.00335 -0.00305 -0.00631 1.92072 A32 1.89904 -0.00044 0.01373 0.00427 0.01652 1.91556 A33 1.99673 -0.00045 -0.00361 -0.00318 -0.00474 1.99198 A34 1.97329 -0.00082 -0.00411 -0.01666 -0.01999 1.95330 A35 1.87329 -0.00093 0.00135 -0.00514 -0.00402 1.86927 A36 1.79253 0.00261 -0.00441 0.02455 0.01865 1.81118 A37 1.89546 -0.00105 -0.00941 0.00146 -0.00889 1.88657 A38 1.87137 0.00099 0.00589 0.00682 0.01254 1.88390 A39 1.95436 0.00227 -0.00250 0.03091 0.03053 1.98489 A40 1.97986 -0.00037 0.00200 -0.01880 -0.01615 1.96371 A41 1.80469 0.00008 0.01168 0.00221 0.01152 1.81622 A42 1.95874 -0.00189 -0.00819 -0.02156 -0.02935 1.92939 A43 1.91106 0.00101 -0.00235 0.02140 0.01282 1.92388 A44 2.32322 0.00144 0.02243 -0.01493 0.01003 2.33325 A45 2.04353 -0.00237 -0.02134 -0.00205 -0.02062 2.02291 A46 1.93645 0.00077 -0.00355 0.00530 -0.00180 1.93466 A47 2.31114 0.00162 0.02322 -0.00796 0.01696 2.32809 A48 2.03247 -0.00242 -0.01918 0.00318 -0.01428 2.01819 A49 1.89928 -0.00358 0.02040 -0.00607 0.00850 1.90778 D1 -1.10122 -0.00020 0.04555 0.02633 0.07275 -1.02847 D2 2.97330 0.00208 0.03659 0.06957 0.10665 3.07994 D3 0.91181 0.00181 0.03861 0.05267 0.09117 1.00298 D4 1.96530 0.00046 0.02906 0.04617 0.07594 2.04124 D5 -0.24337 0.00274 0.02011 0.08940 0.10983 -0.13353 D6 -2.30486 0.00247 0.02212 0.07250 0.09436 -2.21050 D7 0.22362 -0.00290 -0.04896 -0.08118 -0.13060 0.09302 D8 -2.85981 -0.00311 -0.03274 -0.09531 -0.12832 -2.98813 D9 -2.83786 -0.00355 -0.03124 -0.10247 -0.13338 -2.97124 D10 0.36190 -0.00376 -0.01502 -0.11661 -0.13110 0.23080 D11 2.79465 0.00109 -0.00387 0.06526 0.06062 2.85526 D12 -1.41123 -0.00004 -0.00992 0.04647 0.03612 -1.37511 D13 0.72117 0.00111 -0.00279 0.05657 0.05296 0.77413 D14 -1.28350 -0.00006 0.00593 0.02872 0.03494 -1.24856 D15 0.79381 -0.00119 -0.00013 0.00993 0.01044 0.80425 D16 2.92621 -0.00005 0.00700 0.02004 0.02728 2.95349 D17 0.81382 0.00140 -0.00231 0.05801 0.05638 0.87020 D18 2.89113 0.00027 -0.00837 0.03922 0.03188 2.92301 D19 -1.25965 0.00141 -0.00124 0.04932 0.04872 -1.21093 D20 -1.15735 0.00070 0.00769 0.02424 0.03262 -1.12473 D21 0.98829 0.00023 0.00824 0.00650 0.01538 1.00366 D22 -3.13915 -0.00001 0.00046 0.00393 0.00710 -3.13205 D23 0.88015 0.00060 0.01061 0.02909 0.03891 0.91906 D24 3.02579 0.00014 0.01117 0.01135 0.02167 3.04746 D25 -1.10165 -0.00011 0.00339 0.00878 0.01340 -1.08825 D26 3.02138 0.00054 0.00568 0.02905 0.03466 3.05605 D27 -1.11616 0.00008 0.00623 0.01131 0.01742 -1.09874 D28 1.03958 -0.00017 -0.00155 0.00874 0.00915 1.04873 D29 0.88886 0.00244 0.03558 0.05914 0.09399 0.98285 D30 -2.30718 0.00267 0.02036 0.07233 0.09234 -2.21483 D31 2.96784 0.00245 0.03863 0.07075 0.10903 3.07687 D32 -0.22820 0.00269 0.02341 0.08393 0.10738 -0.12081 D33 -1.15547 0.00040 0.04180 0.04352 0.08541 -1.07006 D34 1.93168 0.00064 0.02658 0.05670 0.08376 2.01544 D35 -1.19452 0.00023 0.00712 0.03034 0.03847 -1.15606 D36 2.93327 -0.00057 0.00257 0.02889 0.03248 2.96575 D37 0.85851 0.00023 0.00468 0.04079 0.04624 0.90475 D38 2.97537 0.00094 0.00525 0.03381 0.03914 3.01450 D39 0.81997 0.00014 0.00071 0.03235 0.03316 0.85313 D40 -1.25479 0.00094 0.00281 0.04426 0.04691 -1.20788 D41 0.81448 0.00121 0.00990 0.04342 0.05276 0.86724 D42 -1.34091 0.00041 0.00536 0.04197 0.04678 -1.29413 D43 2.86751 0.00121 0.00746 0.05387 0.06054 2.92805 D44 -1.36464 0.00112 0.00077 0.05347 0.05365 -1.31099 D45 0.81054 -0.00013 0.00276 0.03337 0.03549 0.84603 D46 2.80339 0.00256 0.00422 0.06476 0.06689 2.87028 D47 2.93127 0.00199 0.00035 0.04953 0.05065 2.98192 D48 -1.17674 0.00074 0.00234 0.02943 0.03250 -1.14424 D49 0.81611 0.00344 0.00379 0.06082 0.06389 0.88000 D50 0.79808 0.00029 0.00418 0.03597 0.04039 0.83847 D51 2.97326 -0.00096 0.00617 0.01587 0.02224 2.99549 D52 -1.31708 0.00174 0.00762 0.04726 0.05363 -1.26345 D53 0.35938 -0.00165 -0.01397 -0.07567 -0.08973 0.26965 D54 2.52999 -0.00128 -0.01853 -0.07775 -0.09661 2.43338 D55 -1.66335 -0.00209 -0.01974 -0.09137 -0.11112 -1.77447 D56 -1.68878 -0.00281 -0.01992 -0.09626 -0.11582 -1.80461 D57 0.48183 -0.00244 -0.02448 -0.09834 -0.12271 0.35912 D58 2.57167 -0.00325 -0.02569 -0.11196 -0.13722 2.43445 D59 2.51631 -0.00193 -0.01767 -0.07903 -0.09657 2.41974 D60 -1.59626 -0.00156 -0.02223 -0.08111 -0.10346 -1.69972 D61 0.49359 -0.00236 -0.02345 -0.09473 -0.11797 0.37561 D62 0.27173 -0.00108 -0.01667 -0.05152 -0.06798 0.20376 D63 -1.80701 -0.00138 -0.01894 -0.04932 -0.06773 -1.87474 D64 2.35015 0.00108 -0.01757 -0.01413 -0.03086 2.31929 D65 2.41941 -0.00180 -0.01375 -0.06371 -0.07784 2.34157 D66 0.34066 -0.00210 -0.01602 -0.06150 -0.07759 0.26307 D67 -1.78536 0.00036 -0.01465 -0.02632 -0.04072 -1.82608 D68 -1.85084 -0.00176 -0.01669 -0.06309 -0.08105 -1.93189 D69 2.35360 -0.00206 -0.01896 -0.06088 -0.08081 2.27279 D70 0.22758 0.00041 -0.01759 -0.02570 -0.04394 0.18364 D71 -2.07787 -0.00249 -0.01848 -0.06588 -0.08291 -2.16078 D72 1.15383 -0.00187 -0.02318 -0.07365 -0.09576 1.05807 D73 2.06078 -0.00166 -0.01273 -0.05603 -0.06880 1.99198 D74 -0.99070 -0.00104 -0.01743 -0.06380 -0.08165 -1.07235 D75 -0.02324 -0.00159 -0.00649 -0.04682 -0.05336 -0.07661 D76 -3.07472 -0.00098 -0.01118 -0.05458 -0.06622 -3.14094 D77 1.66347 0.00127 0.03401 0.11048 0.14371 1.80718 D78 -1.59600 0.00203 0.01247 0.15921 0.17040 -1.42560 D79 -0.37382 0.00139 0.03949 0.09297 0.13246 -0.24136 D80 2.64989 0.00215 0.01795 0.14170 0.15915 2.80904 D81 -2.51396 0.00282 0.03390 0.12604 0.16033 -2.35363 D82 0.50975 0.00358 0.01236 0.17478 0.18702 0.69678 D83 0.37445 -0.00312 -0.04259 -0.12905 -0.17242 0.20203 D84 -2.67056 -0.00399 -0.02593 -0.16767 -0.19573 -2.86629 D85 -0.21463 0.00322 0.02886 0.11129 0.14065 -0.07398 D86 2.85269 0.00292 0.03555 0.11703 0.15267 3.00536 Item Value Threshold Converged? Maximum Force 0.013347 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.303381 0.001800 NO RMS Displacement 0.071520 0.001200 NO Predicted change in Energy=-1.193030D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.240072 -1.038013 0.387828 2 6 0 -0.955217 -1.292255 -0.361386 3 6 0 -1.261087 1.145453 0.394164 4 6 0 -2.371094 0.222690 0.842164 5 1 0 -2.990799 -1.829431 0.458124 6 1 0 -3.146716 0.591675 1.517500 7 6 0 -0.863105 -0.347430 -1.566178 8 1 0 0.200625 -0.330992 -1.928012 9 1 0 -1.492849 -0.711551 -2.412448 10 6 0 -1.271804 1.059312 -1.144835 11 1 0 -0.614953 1.833715 -1.608050 12 1 0 -2.324103 1.253289 -1.487265 13 1 0 -1.428358 2.199880 0.729260 14 1 0 -0.852239 -2.362412 -0.668125 15 6 0 0.059129 0.597913 0.949594 16 1 0 0.133047 0.813297 2.046866 17 6 0 0.164888 -0.921313 0.648948 18 1 0 0.025576 -1.549678 1.563844 19 6 0 1.564774 -1.090443 0.096032 20 6 0 1.299886 1.183864 0.294321 21 8 0 2.113679 0.166751 -0.235653 22 8 0 1.746432 2.321236 0.203706 23 8 0 2.312448 -2.053029 -0.036167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508911 0.000000 3 C 2.392901 2.570376 0.000000 4 C 1.346462 2.397561 1.511394 0.000000 5 H 1.093104 2.259148 3.441792 2.177779 0.000000 6 H 2.180377 3.447038 2.263659 1.092620 2.647327 7 C 2.488189 1.533853 2.496003 2.898134 3.289561 8 H 3.438022 2.171247 3.115926 3.820233 4.257247 9 H 2.916584 2.198436 3.373314 3.498087 3.425447 10 C 2.772250 2.498777 1.541444 2.420029 3.724145 11 H 3.856341 3.382549 2.213607 3.418038 4.830358 12 H 2.961943 3.101814 2.163656 2.547662 3.705696 13 H 3.355505 3.688954 1.118967 2.193350 4.330137 14 H 2.189783 1.118003 3.687917 3.357178 2.475064 15 C 2.877179 2.514021 1.533386 2.461366 3.928818 16 H 3.436779 3.378956 2.187548 2.840924 4.389366 17 C 2.421907 1.553387 2.523855 2.788778 3.289294 18 H 2.603454 2.175944 3.207396 3.066943 3.224810 19 C 3.816379 2.569108 3.615744 4.215696 4.629305 20 C 4.180524 3.412713 2.563207 3.834069 5.245642 21 O 4.560190 3.400387 3.569814 4.612809 5.524651 22 O 5.216384 4.547038 3.234796 4.665356 6.303501 23 O 4.683531 3.370783 4.815145 5.280713 5.330924 6 7 8 9 10 6 H 0.000000 7 C 3.950426 0.000000 8 H 4.891581 1.123706 0.000000 9 H 4.458493 1.115946 1.802043 0.000000 10 C 3.289682 1.524299 2.171258 2.188986 0.000000 11 H 4.209698 2.195614 2.335272 2.810006 1.116119 12 H 3.184814 2.168650 3.013048 2.325413 1.123486 13 H 2.482016 3.475246 4.014972 4.283798 2.199463 14 H 4.332229 2.206076 2.611993 2.485636 3.480156 15 C 3.255764 2.841355 3.027128 3.927679 2.524065 16 H 3.329593 3.923480 4.136861 4.985397 3.495867 17 C 3.743025 2.508565 2.643952 3.487727 3.033911 18 H 3.827660 3.468745 3.702552 4.338083 3.978312 19 C 5.200792 3.034734 2.556252 3.973046 3.769267 20 C 4.649638 3.238031 2.905499 4.326496 2.949622 21 O 5.561103 3.300897 2.602230 4.303127 3.617288 22 O 5.353535 4.130853 3.737386 5.151214 3.538469 23 O 6.261854 3.915883 3.317270 4.682580 4.874697 11 12 13 14 15 11 H 0.000000 12 H 1.809055 0.000000 13 H 2.501745 2.571260 0.000000 14 H 4.306651 3.988818 4.806154 0.000000 15 C 2.919441 3.470965 2.197149 3.494444 0.000000 16 H 3.867709 4.326808 2.469147 4.292679 1.120652 17 C 3.645870 3.935401 3.505243 2.201363 1.552295 18 H 4.681724 4.763075 4.107267 2.532347 2.233960 19 C 4.025643 4.808667 4.492889 2.836159 2.417868 20 C 2.776316 4.038833 2.943600 4.258406 1.520592 21 O 3.479608 4.737195 4.196511 3.921781 2.410786 22 O 3.016003 4.535322 3.220283 5.426762 2.524516 23 O 5.113440 5.876651 5.715483 3.241964 3.616167 16 17 18 19 20 16 H 0.000000 17 C 2.228017 0.000000 18 H 2.414231 1.118608 0.000000 19 C 3.078932 1.514597 2.175890 0.000000 20 C 2.137814 2.417799 3.272279 2.298251 0.000000 21 O 3.090440 2.400872 3.247228 1.411328 1.406289 22 O 2.876479 3.635058 4.449190 3.418208 1.225247 23 O 4.159884 2.522336 2.836050 1.225995 3.407635 21 22 23 21 O 0.000000 22 O 2.229286 0.000000 23 O 2.237571 4.417251 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 2.234646 -1.054732 -0.471504 2 6 0 0.955171 -1.333430 0.278219 3 6 0 1.292843 1.140591 -0.331722 4 6 0 2.381323 0.229072 -0.850042 5 1 0 2.970897 -1.852417 -0.599990 6 1 0 3.154553 0.626008 -1.512142 7 6 0 0.894236 -0.462552 1.539394 8 1 0 -0.164436 -0.451038 1.915955 9 1 0 1.528288 -0.887792 2.353324 10 6 0 1.321419 0.960496 1.198899 11 1 0 0.683668 1.715694 1.717234 12 1 0 2.381074 1.116167 1.538188 13 1 0 1.473758 2.210667 -0.604293 14 1 0 0.837912 -2.418512 0.520659 15 6 0 -0.043342 0.649399 -0.901470 16 1 0 -0.127366 0.932534 -1.982504 17 6 0 -0.171077 -0.883439 -0.692391 18 1 0 -0.053943 -1.456950 -1.645622 19 6 0 -1.566578 -1.063352 -0.131847 20 6 0 -1.265655 1.214237 -0.194993 21 8 0 -2.089868 0.179958 0.283117 22 8 0 -1.691667 2.351027 -0.029309 23 8 0 -2.328756 -2.019998 -0.048317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3000299 0.8837384 0.6668763 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 474.1672097021 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.015919 -0.002415 -0.005628 Ang= -1.95 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 6.52D-02 DF= -3.12D-06 DXR= 4.45D-02 DFR= 1.99D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.55D-04 Max=3.82D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.76D-05 Max=5.66D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.06D-05 Max=1.04D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-06 Max=2.70D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.81D-07 Max=2.91D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.44D-08 Max=5.73D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.13D-09 Max=6.65D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.08D-09 Max=5.93D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.49D-04 DF= -1.95D-11 DXR= 3.49D-04 DFR= 1.22D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.03D-06 Max=8.23D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.35D-07 Max=2.97D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.20D-08 Max=5.22D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.02D-08 Max=1.17D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.54D-09 Max=8.91D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=2.50D-10 Max=2.49D-09 NDo= 1 Linear equations converged to 2.948D-10 2.948D-09 after 5 iterations. SCF Done: E(RAM1) = -0.152946863633 a.u. after 5 cycles Convg = 0.6470D-07 23 Fock formations. S**2 = 0.0000 -V/T = 0.9968 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 -0.001111969 0.004591288 -0.007105946 2 6 0.002495681 -0.001584790 0.005224655 3 6 -0.002723651 0.001277797 -0.001885490 4 6 0.007830097 -0.003544860 0.004440357 5 1 0.002122085 -0.001356534 0.003944553 6 1 -0.002525533 0.001203401 -0.004027329 7 6 0.003968405 0.000895090 0.002746987 8 1 -0.000459870 -0.001000926 -0.000704441 9 1 -0.002166962 -0.000894183 0.001138288 10 6 -0.003097362 -0.002192653 0.002537888 11 1 0.002144885 -0.000401478 0.001885233 12 1 0.001627419 0.002063929 -0.000886900 13 1 0.001159691 -0.000763783 0.000295345 14 1 0.000056634 0.000732668 -0.000928895 15 6 0.003706352 0.001267924 -0.005540853 16 1 -0.001519512 -0.001562081 0.000762562 17 6 -0.001928876 0.000602199 -0.007761939 18 1 0.002920644 0.000905700 0.001337085 19 6 0.006540974 0.001678030 0.000069755 20 6 0.004415248 0.001197713 -0.000470547 21 8 -0.005723828 -0.004006653 0.008113291 22 8 -0.005962675 -0.012658237 -0.001106323 23 8 -0.011767876 0.013550439 -0.002077334 ------------------------------------------------------------------- Cartesian Forces: Max 0.013550439 RMS 0.004109949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017591726 RMS 0.002602699 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= -9.22D-03 DEPred=-1.19D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-01 DXNew= 1.4270D+00 2.5095D+00 Trust test= 7.73D-01 RLast= 8.37D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00341 0.00456 0.00472 0.00634 0.00863 Eigenvalues --- 0.00882 0.01184 0.02030 0.02127 0.02836 Eigenvalues --- 0.03035 0.03555 0.04174 0.04478 0.04666 Eigenvalues --- 0.04934 0.05068 0.05167 0.05196 0.05391 Eigenvalues --- 0.05681 0.06419 0.07236 0.07555 0.07779 Eigenvalues --- 0.07897 0.08705 0.08972 0.09545 0.10439 Eigenvalues --- 0.12372 0.15526 0.15965 0.16086 0.18889 Eigenvalues --- 0.20441 0.22659 0.24291 0.24884 0.24922 Eigenvalues --- 0.26132 0.26371 0.26921 0.27604 0.28365 Eigenvalues --- 0.28815 0.30007 0.34118 0.36460 0.37187 Eigenvalues --- 0.37228 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37264 0.38956 0.44296 Eigenvalues --- 0.47157 0.80260 1.03516 RFO step: Lambda=-9.08313828D-03 EMin= 3.41209971D-03 Quartic linear search produced a step of 0.41222. Iteration 1 RMS(Cart)= 0.06774288 RMS(Int)= 0.00906687 Iteration 2 RMS(Cart)= 0.00751196 RMS(Int)= 0.00076875 Iteration 3 RMS(Cart)= 0.00014951 RMS(Int)= 0.00075038 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00075038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85143 -0.00266 0.00417 -0.01489 -0.01057 2.84086 R2 2.54444 -0.00123 -0.00276 -0.00619 -0.00858 2.53586 R3 2.06567 -0.00022 0.00022 0.00049 0.00071 2.06638 R4 2.89856 -0.00323 0.00256 -0.01196 -0.00947 2.88909 R5 2.11272 -0.00044 -0.00080 0.00070 -0.00010 2.11262 R6 2.93548 -0.00697 0.01014 -0.02794 -0.01793 2.91754 R7 2.85612 -0.00271 0.00191 -0.01339 -0.01134 2.84478 R8 2.91291 -0.00388 0.00705 -0.01390 -0.00688 2.90602 R9 2.11454 -0.00080 -0.00044 -0.00016 -0.00060 2.11394 R10 2.89768 -0.00395 0.00704 -0.01769 -0.01070 2.88698 R11 2.06475 -0.00029 -0.00047 0.00029 -0.00019 2.06457 R12 2.12350 -0.00022 -0.00102 0.00206 0.00104 2.12453 R13 2.10883 0.00065 -0.00115 0.00386 0.00271 2.11154 R14 2.88051 -0.00060 -0.00032 0.00101 0.00058 2.88109 R15 2.10916 0.00020 -0.00150 0.00257 0.00107 2.11023 R16 2.12308 -0.00090 -0.00130 -0.00027 -0.00158 2.12151 R17 2.11772 0.00035 -0.00075 0.00333 0.00259 2.12031 R18 2.93341 -0.00524 -0.00350 -0.01150 -0.01577 2.91764 R19 2.87350 -0.00719 0.00036 -0.02678 -0.02638 2.84712 R20 2.11386 0.00022 -0.00073 0.00276 0.00203 2.11589 R21 2.86217 -0.00794 0.00372 -0.03067 -0.02724 2.83493 R22 2.66702 -0.01127 0.01464 -0.04100 -0.02603 2.64099 R23 2.31679 -0.01759 0.01021 -0.02632 -0.01610 2.30069 R24 2.65750 -0.00851 0.00960 -0.02997 -0.01982 2.63768 R25 2.31538 -0.01384 0.00753 -0.02094 -0.01341 2.30197 A1 1.99124 -0.00008 0.00390 0.00315 0.00538 1.99662 A2 2.08834 -0.00006 -0.00467 -0.00145 -0.00647 2.08187 A3 2.20107 0.00025 0.00086 0.00310 0.00362 2.20469 A4 1.91490 0.00047 0.00015 -0.00650 -0.00656 1.90834 A5 1.95621 0.00052 -0.00312 0.00852 0.00528 1.96149 A6 1.82433 0.00003 -0.00192 0.01536 0.01306 1.83738 A7 1.94828 -0.00034 -0.00903 -0.00556 -0.01441 1.93387 A8 1.89703 -0.00170 0.00736 -0.02037 -0.01330 1.88373 A9 1.91836 0.00097 0.00764 0.00892 0.01681 1.93517 A10 1.83042 0.00103 -0.00220 0.01762 0.01522 1.84564 A11 1.95710 0.00081 -0.00244 0.01204 0.00956 1.96667 A12 1.88278 -0.00099 0.00531 -0.00990 -0.00489 1.87789 A13 1.92902 0.00011 0.00736 0.00626 0.01349 1.94252 A14 1.92589 -0.00153 0.00188 -0.02056 -0.01906 1.90684 A15 1.93554 0.00052 -0.00942 -0.00521 -0.01417 1.92138 A16 1.98249 0.00030 0.00095 0.00592 0.00512 1.98762 A17 2.20661 -0.00005 0.00226 0.00066 0.00253 2.20915 A18 2.09252 -0.00017 -0.00325 -0.00260 -0.00621 2.08631 A19 1.89524 -0.00079 0.00783 -0.00749 0.00061 1.89585 A20 1.93990 -0.00051 -0.00926 -0.01218 -0.02097 1.91892 A21 1.91267 0.00037 0.00622 0.00606 0.01076 1.92343 A22 1.87002 0.00038 -0.00783 0.00674 -0.00136 1.86866 A23 1.90638 0.00059 -0.00407 0.00795 0.00395 1.91033 A24 1.93846 -0.00004 0.00694 -0.00095 0.00677 1.94523 A25 1.90254 -0.00023 -0.00059 0.00563 0.00313 1.90567 A26 1.95142 -0.00073 -0.00438 -0.02027 -0.02403 1.92739 A27 1.87672 0.00020 0.00800 0.00927 0.01750 1.89422 A28 1.94745 0.00008 0.00460 -0.00938 -0.00462 1.94283 A29 1.90310 0.00078 -0.00076 0.01707 0.01679 1.91989 A30 1.88066 -0.00006 -0.00673 -0.00073 -0.00756 1.87310 A31 1.92072 -0.00005 -0.00260 0.00278 0.00035 1.92108 A32 1.91556 0.00076 0.00681 0.00519 0.01105 1.92661 A33 1.99198 -0.00036 -0.00196 -0.01401 -0.01520 1.97678 A34 1.95330 -0.00036 -0.00824 -0.00626 -0.01390 1.93940 A35 1.86927 0.00122 -0.00166 0.01525 0.01376 1.88303 A36 1.81118 -0.00128 0.00769 -0.00356 0.00342 1.81461 A37 1.88657 0.00149 -0.00367 0.01149 0.00654 1.89311 A38 1.88390 0.00032 0.00517 0.01516 0.02029 1.90419 A39 1.98489 -0.00084 0.01259 -0.01646 -0.00240 1.98248 A40 1.96371 -0.00044 -0.00666 -0.00233 -0.00831 1.95540 A41 1.81622 -0.00142 0.00475 -0.00596 -0.00228 1.81394 A42 1.92939 0.00083 -0.01210 -0.00280 -0.01506 1.91433 A43 1.92388 0.00222 0.00529 0.01633 0.01645 1.94033 A44 2.33325 -0.00032 0.00414 0.00357 0.00553 2.33878 A45 2.02291 -0.00184 -0.00850 -0.00982 -0.02043 2.00248 A46 1.93466 0.00100 -0.00074 0.00707 0.00348 1.93813 A47 2.32809 -0.00015 0.00699 0.00403 0.01056 2.33865 A48 2.01819 -0.00081 -0.00589 -0.00563 -0.01197 2.00622 A49 1.90778 -0.00033 0.00350 -0.00360 -0.00207 1.90571 D1 -1.02847 0.00060 0.02999 -0.00919 0.02133 -1.00714 D2 3.07994 0.00031 0.04396 -0.00328 0.04100 3.12094 D3 1.00298 -0.00114 0.03758 -0.02775 0.00966 1.01264 D4 2.04124 0.00210 0.03130 0.05873 0.09017 2.13141 D5 -0.13353 0.00182 0.04528 0.06464 0.10984 -0.02369 D6 -2.21050 0.00037 0.03890 0.04018 0.07850 -2.13199 D7 0.09302 0.00043 -0.05384 0.01649 -0.03741 0.05560 D8 -2.98813 -0.00102 -0.05290 -0.06069 -0.11393 -3.10206 D9 -2.97124 -0.00118 -0.05498 -0.05637 -0.11145 -3.08269 D10 0.23080 -0.00263 -0.05404 -0.13354 -0.18797 0.04283 D11 2.85526 0.00012 0.02499 0.03022 0.05487 2.91013 D12 -1.37511 -0.00020 0.01489 0.02677 0.04160 -1.33351 D13 0.77413 -0.00034 0.02183 0.02151 0.04331 0.81745 D14 -1.24856 0.00089 0.01440 0.03249 0.04686 -1.20170 D15 0.80425 0.00058 0.00430 0.02904 0.03358 0.83783 D16 2.95349 0.00044 0.01125 0.02378 0.03530 2.98879 D17 0.87020 0.00075 0.02324 0.02644 0.04996 0.92016 D18 2.92301 0.00044 0.01314 0.02299 0.03669 2.95970 D19 -1.21093 0.00030 0.02008 0.01773 0.03840 -1.17253 D20 -1.12473 0.00078 0.01344 0.03769 0.05112 -1.07361 D21 1.00366 0.00132 0.00634 0.05051 0.05717 1.06083 D22 -3.13205 0.00206 0.00293 0.04700 0.05113 -3.08092 D23 0.91906 0.00055 0.01604 0.02861 0.04397 0.96304 D24 3.04746 0.00109 0.00893 0.04143 0.05002 3.09748 D25 -1.08825 0.00183 0.00552 0.03792 0.04398 -1.04427 D26 3.05605 -0.00035 0.01429 0.01424 0.02805 3.08410 D27 -1.09874 0.00019 0.00718 0.02706 0.03410 -1.06464 D28 1.04873 0.00093 0.00377 0.02355 0.02806 1.07679 D29 0.98285 -0.00071 0.03875 -0.02546 0.01274 0.99559 D30 -2.21483 0.00064 0.03807 0.04625 0.08366 -2.13117 D31 3.07687 0.00050 0.04495 -0.00041 0.04442 3.12129 D32 -0.12081 0.00185 0.04427 0.07130 0.11535 -0.00547 D33 -1.07006 0.00099 0.03521 -0.00603 0.02937 -1.04069 D34 2.01544 0.00234 0.03453 0.06568 0.10029 2.11574 D35 -1.15606 0.00104 0.01586 0.04161 0.05751 -1.09855 D36 2.96575 0.00159 0.01339 0.06342 0.07722 3.04297 D37 0.90475 0.00196 0.01906 0.07012 0.08949 0.99424 D38 3.01450 -0.00061 0.01613 0.01336 0.02896 3.04347 D39 0.85313 -0.00006 0.01367 0.03516 0.04868 0.90180 D40 -1.20788 0.00031 0.01934 0.04187 0.06094 -1.14693 D41 0.86724 -0.00029 0.02175 0.02982 0.05080 0.91805 D42 -1.29413 0.00027 0.01928 0.05162 0.07052 -1.22362 D43 2.92805 0.00063 0.02496 0.05833 0.08279 3.01083 D44 -1.31099 -0.00007 0.02211 0.02055 0.04251 -1.26848 D45 0.84603 -0.00004 0.01463 0.01805 0.03269 0.87872 D46 2.87028 -0.00136 0.02757 0.00841 0.03492 2.90520 D47 2.98192 0.00004 0.02088 0.01575 0.03695 3.01887 D48 -1.14424 0.00007 0.01340 0.01325 0.02713 -1.11711 D49 0.88000 -0.00125 0.02634 0.00361 0.02936 0.90936 D50 0.83847 0.00061 0.01665 0.02562 0.04227 0.88074 D51 2.99549 0.00064 0.00917 0.02312 0.03245 3.02795 D52 -1.26345 -0.00068 0.02211 0.01348 0.03468 -1.22877 D53 0.26965 -0.00031 -0.03699 -0.03732 -0.07443 0.19523 D54 2.43338 -0.00134 -0.03982 -0.06555 -0.10575 2.32763 D55 -1.77447 -0.00086 -0.04581 -0.06123 -0.10720 -1.88167 D56 -1.80461 0.00008 -0.04774 -0.03656 -0.08407 -1.88868 D57 0.35912 -0.00095 -0.05058 -0.06479 -0.11540 0.24372 D58 2.43445 -0.00047 -0.05657 -0.06047 -0.11684 2.31761 D59 2.41974 -0.00073 -0.03981 -0.04921 -0.08898 2.33076 D60 -1.69972 -0.00176 -0.04265 -0.07743 -0.12031 -1.82003 D61 0.37561 -0.00128 -0.04863 -0.07312 -0.12175 0.25386 D62 0.20376 -0.00043 -0.02802 -0.03451 -0.06266 0.14110 D63 -1.87474 -0.00155 -0.02792 -0.05944 -0.08711 -1.96185 D64 2.31929 -0.00143 -0.01272 -0.05116 -0.06346 2.25583 D65 2.34157 -0.00019 -0.03209 -0.03157 -0.06398 2.27759 D66 0.26307 -0.00131 -0.03199 -0.05650 -0.08843 0.17464 D67 -1.82608 -0.00120 -0.01679 -0.04822 -0.06478 -1.89087 D68 -1.93189 0.00035 -0.03341 -0.01857 -0.05240 -1.98429 D69 2.27279 -0.00077 -0.03331 -0.04350 -0.07685 2.19594 D70 0.18364 -0.00066 -0.01811 -0.03522 -0.05320 0.13044 D71 -2.16078 -0.00003 -0.03418 0.02217 -0.01119 -2.17197 D72 1.05807 -0.00074 -0.03947 -0.07151 -0.11059 0.94749 D73 1.99198 -0.00061 -0.02836 0.01666 -0.01165 1.98033 D74 -1.07235 -0.00133 -0.03366 -0.07703 -0.11104 -1.18339 D75 -0.07661 -0.00013 -0.02200 0.01870 -0.00366 -0.08027 D76 -3.14094 -0.00084 -0.02730 -0.07499 -0.10306 3.03919 D77 1.80718 0.00111 0.05924 0.04084 0.09979 1.90697 D78 -1.42560 0.00195 0.07024 0.18672 0.25662 -1.16898 D79 -0.24136 0.00063 0.05460 0.03909 0.09455 -0.14681 D80 2.80904 0.00147 0.06561 0.18498 0.25138 3.06042 D81 -2.35363 0.00155 0.06609 0.04681 0.11324 -2.24038 D82 0.69678 0.00239 0.07709 0.19269 0.27008 0.96686 D83 0.20203 -0.00066 -0.07107 -0.02829 -0.10037 0.10166 D84 -2.86629 -0.00138 -0.08068 -0.14600 -0.22561 -3.09190 D85 -0.07398 0.00066 0.05798 0.00641 0.06444 -0.00954 D86 3.00536 0.00125 0.06293 0.08225 0.14425 -3.13357 Item Value Threshold Converged? Maximum Force 0.017592 0.000450 NO RMS Force 0.002603 0.000300 NO Maximum Displacement 0.516967 0.001800 NO RMS Displacement 0.071896 0.001200 NO Predicted change in Energy=-5.938300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236577 -1.035298 0.410715 2 6 0 -0.957298 -1.308335 -0.330142 3 6 0 -1.260108 1.143861 0.389582 4 6 0 -2.379004 0.234167 0.821717 5 1 0 -2.949993 -1.849654 0.564220 6 1 0 -3.209457 0.640745 1.403648 7 6 0 -0.868537 -0.384217 -1.544834 8 1 0 0.180913 -0.419079 -1.946565 9 1 0 -1.542480 -0.754485 -2.355539 10 6 0 -1.211676 1.046273 -1.144355 11 1 0 -0.470953 1.772385 -1.557965 12 1 0 -2.219160 1.327929 -1.551778 13 1 0 -1.409332 2.200561 0.724981 14 1 0 -0.863834 -2.378958 -0.638101 15 6 0 0.038361 0.587229 0.971031 16 1 0 0.073170 0.767857 2.077869 17 6 0 0.170899 -0.916802 0.648374 18 1 0 0.095576 -1.551856 1.567461 19 6 0 1.545417 -1.040242 0.060155 20 6 0 1.273277 1.199838 0.363056 21 8 0 2.115232 0.216825 -0.159497 22 8 0 1.667806 2.343407 0.219929 23 8 0 2.225846 -1.979625 -0.309734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503320 0.000000 3 C 2.388027 2.573511 0.000000 4 C 1.341920 2.393185 1.505394 0.000000 5 H 1.093482 2.250276 3.441997 2.175923 0.000000 6 H 2.177506 3.446325 2.254200 1.092521 2.640843 7 C 2.473784 1.528839 2.496060 2.874799 3.305763 8 H 3.432310 2.167746 3.158624 3.826655 4.260652 9 H 2.865796 2.179776 3.349499 3.431058 3.421327 10 C 2.793135 2.504362 1.537801 2.426440 3.785151 11 H 3.856970 3.351852 2.193342 3.416089 4.875293 12 H 3.071893 3.167740 2.173141 2.618271 3.886978 13 H 3.354681 3.691879 1.118649 2.194614 4.336326 14 H 2.188574 1.117948 3.690991 3.354881 2.465318 15 C 2.849893 2.505504 1.527725 2.447570 3.877390 16 H 3.371306 3.342297 2.183878 2.806404 4.275747 17 C 2.422078 1.543898 2.522119 2.802995 3.258414 18 H 2.654022 2.183746 3.239162 3.141585 3.220352 19 C 3.798209 2.547113 3.570686 4.195852 4.595425 20 C 4.161392 3.427378 2.534143 3.805529 5.213049 21 O 4.564120 3.434483 3.543134 4.600134 5.518206 22 O 5.166842 4.530890 3.168655 4.603011 6.246948 23 O 4.617793 3.253222 4.732556 5.233134 5.250713 6 7 8 9 10 6 H 0.000000 7 C 3.901794 0.000000 8 H 4.882803 1.124255 0.000000 9 H 4.342461 1.117381 1.802732 0.000000 10 C 3.263112 1.524607 2.174879 2.195251 0.000000 11 H 4.189411 2.192984 2.319149 2.858210 1.116684 12 H 3.191779 2.180751 2.994703 2.332461 1.122652 13 H 2.476705 3.482183 4.065532 4.270788 2.205871 14 H 4.334661 2.191159 2.577731 2.459485 3.479869 15 C 3.276941 2.845303 3.089554 3.919862 2.499634 16 H 3.353562 3.916384 4.197201 4.958120 3.480097 17 C 3.797789 2.484801 2.642260 3.462010 2.996507 18 H 3.969582 3.461109 3.693081 4.325386 3.976573 19 C 5.219149 2.972126 2.504923 3.930947 3.661413 20 C 4.635766 3.276682 3.024649 4.374772 2.910475 21 O 5.565559 3.344142 2.709164 4.375488 3.567386 22 O 5.299806 4.121572 3.812594 5.151301 3.440239 23 O 6.272522 3.694050 3.048978 4.459436 4.655019 11 12 13 14 15 11 H 0.000000 12 H 1.803832 0.000000 13 H 2.505141 2.569229 0.000000 14 H 4.270146 4.051262 4.809111 0.000000 15 C 2.838981 3.465487 2.181558 3.493068 0.000000 16 H 3.811094 4.329295 2.465920 4.261092 1.122020 17 C 3.537178 3.948654 3.495848 2.205355 1.543950 18 H 4.597806 4.835372 4.129789 2.543436 2.221416 19 C 3.820331 4.730602 4.435689 2.843274 2.397827 20 C 2.657154 3.984986 2.885971 4.286880 1.506633 21 O 3.326233 4.686144 4.140056 3.980198 2.393467 22 O 2.839236 4.390745 3.121580 5.426430 2.510659 23 O 4.786270 5.678086 5.635522 3.132636 3.607519 16 17 18 19 20 16 H 0.000000 17 C 2.211579 0.000000 18 H 2.375308 1.119682 0.000000 19 C 3.083488 1.500179 2.153081 0.000000 20 C 2.137159 2.403499 3.226359 2.276789 0.000000 21 O 3.078873 2.391275 3.192120 1.397553 1.395802 22 O 2.911557 3.612929 4.411443 3.389630 1.218150 23 O 4.228867 2.504071 2.871393 1.217474 3.386594 21 22 23 21 O 0.000000 22 O 2.206016 0.000000 23 O 2.204359 4.390963 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 2.264043 -0.956338 -0.506614 2 6 0 0.983282 -1.338369 0.181626 3 6 0 1.247267 1.187344 -0.235564 4 6 0 2.386728 0.355548 -0.760881 5 1 0 2.993786 -1.733942 -0.748502 6 1 0 3.214829 0.843311 -1.280438 7 6 0 0.866279 -0.568393 1.497223 8 1 0 -0.185995 -0.669336 1.879952 9 1 0 1.539479 -1.021594 2.265305 10 6 0 1.186555 0.905533 1.274975 11 1 0 0.428754 1.563854 1.764192 12 1 0 2.184869 1.153607 1.724616 13 1 0 1.379989 2.279079 -0.440199 14 1 0 0.906818 -2.439667 0.357984 15 6 0 -0.035281 0.682185 -0.894218 16 1 0 -0.063255 0.993724 -1.971757 17 6 0 -0.142927 -0.851763 -0.755651 18 1 0 -0.047424 -1.370519 -1.743304 19 6 0 -1.520273 -1.068626 -0.202092 20 6 0 -1.286857 1.195979 -0.231257 21 8 0 -2.115244 0.142963 0.160145 22 8 0 -1.703776 2.307119 0.043398 23 8 0 -2.186574 -2.057221 0.044816 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3091745 0.9071942 0.6799329 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 476.4161014650 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999676 -0.019993 0.007835 -0.013650 Ang= -2.92 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 4 and 5. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 2.83D-02 DF= -6.83D-07 DXR= 1.98D-02 DFR= 3.95D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.29D-04 Max=2.80D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=5.77D-05 Max=7.44D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.05D-05 Max=1.05D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.35D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.16D-07 Max=2.14D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=7.06D-08 Max=6.47D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.12D-09 Max=8.58D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.46D-09 Max=1.26D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 8.24D-04 DF= -8.72D-11 DXR= 8.23D-04 DFR= 6.77D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=5.18D-07 Max=3.63D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.49D-07 Max=1.27D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.47D-08 Max=3.02D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.78D-09 Max=5.46D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.02D-09 Max=9.17D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.62D-10 Max=1.23D-09 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.16D-11 Max=1.25D-10 NDo= 1 Linear equations converged to 1.514D-10 1.514D-09 after 6 iterations. SCF Done: E(RAM1) = -0.157312605669 a.u. after 5 cycles Convg = 0.9492D-08 25 Fock formations. S**2 = 0.0000 -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 -0.001721481 -0.003225118 -0.001618675 2 6 0.002537342 -0.003135625 0.003016305 3 6 -0.003862355 0.002827143 -0.002245984 4 6 0.000298188 0.002254475 0.002195655 5 1 0.000114158 0.000097116 0.000920018 6 1 -0.000913851 -0.000085144 -0.000697886 7 6 0.002221446 0.001899056 -0.003544052 8 1 -0.000904013 -0.000367299 -0.000776043 9 1 -0.001793264 0.000963164 0.000491579 10 6 -0.003296296 -0.000118055 -0.000040239 11 1 0.002205070 -0.000047009 0.000319753 12 1 0.001417495 0.000135130 0.000270804 13 1 -0.000386833 -0.000126819 -0.000792586 14 1 0.000682937 -0.000192418 0.000566958 15 6 0.000519522 0.002747602 0.006843323 16 1 -0.001389301 -0.000427423 0.000629119 17 6 -0.005537032 -0.004292224 0.003635393 18 1 0.000376005 0.000130502 0.001037251 19 6 0.001063310 0.000360181 -0.011681243 20 6 0.001068701 0.002083921 -0.005128194 21 8 0.003505749 -0.000176304 0.004003056 22 8 0.000650963 0.006341154 0.001848837 23 8 0.003143542 -0.007646007 0.000746850 ------------------------------------------------------------------- Cartesian Forces: Max 0.011681243 RMS 0.002847814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007622791 RMS 0.001663661 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= -4.37D-03 DEPred=-5.94D-03 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 8.46D-01 DXNew= 2.4000D+00 2.5389D+00 Trust test= 7.35D-01 RLast= 8.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00316 0.00425 0.00589 0.00622 0.00772 Eigenvalues --- 0.00879 0.01249 0.02024 0.02137 0.02827 Eigenvalues --- 0.03077 0.03529 0.04180 0.04468 0.04736 Eigenvalues --- 0.04945 0.05024 0.05055 0.05188 0.05453 Eigenvalues --- 0.05640 0.06429 0.07371 0.07677 0.07811 Eigenvalues --- 0.08022 0.08660 0.08918 0.09443 0.10542 Eigenvalues --- 0.12390 0.15686 0.15906 0.16004 0.18992 Eigenvalues --- 0.20682 0.22854 0.24458 0.24976 0.25067 Eigenvalues --- 0.26113 0.26408 0.27095 0.27775 0.28523 Eigenvalues --- 0.29619 0.29986 0.34156 0.36508 0.37177 Eigenvalues --- 0.37215 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37259 0.38947 0.46882 Eigenvalues --- 0.48769 0.80265 1.08173 RFO step: Lambda=-4.12351019D-03 EMin= 3.16163664D-03 Quartic linear search produced a step of -0.01266. Iteration 1 RMS(Cart)= 0.05167109 RMS(Int)= 0.00275387 Iteration 2 RMS(Cart)= 0.00253724 RMS(Int)= 0.00133020 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00133019 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00133019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84086 0.00171 0.00013 0.00158 0.00197 2.84284 R2 2.53586 0.00319 0.00011 0.00329 0.00405 2.53991 R3 2.06638 -0.00002 -0.00001 -0.00282 -0.00282 2.06356 R4 2.88909 0.00445 0.00012 -0.00053 -0.00062 2.88846 R5 2.11262 0.00009 0.00000 -0.00674 -0.00674 2.10587 R6 2.91754 -0.00056 0.00023 -0.02118 -0.02090 2.89665 R7 2.84478 0.00094 0.00014 0.00047 0.00088 2.84566 R8 2.90602 0.00017 0.00009 -0.00726 -0.00725 2.89877 R9 2.11394 -0.00031 0.00001 -0.00798 -0.00797 2.10597 R10 2.88698 0.00451 0.00014 0.00575 0.00565 2.89263 R11 2.06457 0.00029 0.00000 -0.00243 -0.00243 2.06214 R12 2.12453 -0.00056 -0.00001 -0.00774 -0.00776 2.11678 R13 2.11154 0.00041 -0.00003 -0.00383 -0.00387 2.10768 R14 2.88109 0.00096 -0.00001 0.00318 0.00279 2.88388 R15 2.11023 0.00131 -0.00001 -0.00268 -0.00270 2.10753 R16 2.12151 -0.00134 0.00002 -0.01148 -0.01146 2.11004 R17 2.12031 0.00051 -0.00003 -0.00424 -0.00427 2.11604 R18 2.91764 0.00588 0.00020 0.00267 0.00199 2.91963 R19 2.84712 0.00572 0.00033 0.00057 0.00045 2.84757 R20 2.11589 0.00075 -0.00003 -0.00386 -0.00389 2.11200 R21 2.83493 0.00762 0.00034 0.00826 0.00879 2.84371 R22 2.64099 0.00512 0.00033 -0.00002 0.00104 2.64203 R23 2.30069 0.00743 0.00020 0.00117 0.00137 2.30207 R24 2.63768 0.00581 0.00025 0.00382 0.00434 2.64202 R25 2.30197 0.00595 0.00017 0.00206 0.00223 2.30420 A1 1.99662 0.00012 -0.00007 0.00026 -0.00015 1.99648 A2 2.08187 0.00039 0.00008 0.00368 0.00369 2.08556 A3 2.20469 -0.00051 -0.00005 -0.00383 -0.00394 2.20075 A4 1.90834 -0.00099 0.00008 -0.00741 -0.00726 1.90108 A5 1.96149 -0.00006 -0.00007 0.00327 0.00337 1.96486 A6 1.83738 0.00075 -0.00017 0.01666 0.01601 1.85340 A7 1.93387 0.00085 0.00018 -0.00338 -0.00331 1.93056 A8 1.88373 0.00015 0.00017 -0.01283 -0.01256 1.87117 A9 1.93517 -0.00071 -0.00021 0.00379 0.00364 1.93881 A10 1.84564 0.00003 -0.00019 0.01521 0.01497 1.86061 A11 1.96667 0.00004 -0.00012 0.00601 0.00609 1.97275 A12 1.87789 -0.00004 0.00006 -0.00797 -0.00833 1.86957 A13 1.94252 -0.00006 -0.00017 0.00147 0.00101 1.94352 A14 1.90684 -0.00038 0.00024 -0.01341 -0.01312 1.89372 A15 1.92138 0.00038 0.00018 -0.00170 -0.00122 1.92016 A16 1.98762 0.00020 -0.00006 0.00456 0.00406 1.99168 A17 2.20915 -0.00057 -0.00003 -0.00672 -0.00690 2.20225 A18 2.08631 0.00036 0.00008 0.00156 0.00148 2.08780 A19 1.89585 -0.00008 -0.00001 -0.00440 -0.00436 1.89149 A20 1.91892 0.00066 0.00027 -0.00413 -0.00359 1.91533 A21 1.92343 -0.00020 -0.00014 0.00361 0.00285 1.92628 A22 1.86866 0.00016 0.00002 0.00641 0.00636 1.87502 A23 1.91033 0.00038 -0.00005 0.00894 0.00895 1.91928 A24 1.94523 -0.00091 -0.00009 -0.01021 -0.00999 1.93524 A25 1.90567 0.00120 -0.00004 0.00898 0.00825 1.91392 A26 1.92739 -0.00026 0.00030 -0.01418 -0.01358 1.91382 A27 1.89422 -0.00061 -0.00022 0.00269 0.00239 1.89661 A28 1.94283 -0.00066 0.00006 -0.01302 -0.01305 1.92979 A29 1.91989 -0.00023 -0.00021 0.01235 0.01252 1.93241 A30 1.87310 0.00053 0.00010 0.00350 0.00356 1.87666 A31 1.92108 0.00039 0.00000 0.00092 0.00069 1.92177 A32 1.92661 -0.00092 -0.00014 -0.00310 -0.00357 1.92304 A33 1.97678 0.00002 0.00019 -0.00402 -0.00278 1.97400 A34 1.93940 0.00005 0.00018 -0.00748 -0.00685 1.93255 A35 1.88303 0.00000 -0.00017 0.00972 0.00994 1.89297 A36 1.81461 0.00047 -0.00004 0.00406 0.00261 1.81721 A37 1.89311 0.00016 -0.00008 0.01455 0.01375 1.90686 A38 1.90419 0.00014 -0.00026 0.00840 0.00788 1.91207 A39 1.98248 -0.00094 0.00003 -0.02202 -0.02065 1.96183 A40 1.95540 -0.00038 0.00011 -0.01062 -0.00981 1.94559 A41 1.81394 0.00084 0.00003 0.00403 0.00301 1.81694 A42 1.91433 0.00018 0.00019 0.00477 0.00505 1.91938 A43 1.94033 -0.00212 -0.00021 0.00911 -0.00138 1.93895 A44 2.33878 -0.00198 -0.00007 -0.01296 -0.02013 2.31865 A45 2.00248 0.00426 0.00026 0.01640 0.00878 2.01126 A46 1.93813 -0.00131 -0.00004 0.00102 -0.00366 1.93447 A47 2.33865 -0.00215 -0.00013 -0.01399 -0.01443 2.32422 A48 2.00622 0.00348 0.00015 0.01492 0.01466 2.02088 A49 1.90571 0.00237 0.00003 0.00438 0.00201 1.90773 D1 -1.00714 0.00048 -0.00027 0.00410 0.00399 -1.00315 D2 3.12094 0.00016 -0.00052 0.01156 0.01118 3.13212 D3 1.01264 0.00058 -0.00012 -0.00560 -0.00575 1.00689 D4 2.13141 0.00050 -0.00114 0.03670 0.03572 2.16713 D5 -0.02369 0.00018 -0.00139 0.04416 0.04291 0.01922 D6 -2.13199 0.00060 -0.00099 0.02699 0.02598 -2.10602 D7 0.05560 0.00016 0.00047 -0.01452 -0.01410 0.04151 D8 -3.10206 -0.00029 0.00144 -0.05822 -0.05679 3.12434 D9 -3.08269 0.00014 0.00141 -0.04982 -0.04830 -3.13099 D10 0.04283 -0.00032 0.00238 -0.09352 -0.09099 -0.04816 D11 2.91013 0.00053 -0.00069 0.05314 0.05220 2.96233 D12 -1.33351 0.00105 -0.00053 0.05600 0.05532 -1.27819 D13 0.81745 0.00022 -0.00055 0.04276 0.04224 0.85968 D14 -1.20170 0.00033 -0.00059 0.04978 0.04917 -1.15253 D15 0.83783 0.00086 -0.00043 0.05264 0.05229 0.89013 D16 2.98879 0.00003 -0.00045 0.03940 0.03921 3.02800 D17 0.92016 0.00008 -0.00063 0.04410 0.04365 0.96382 D18 2.95970 0.00060 -0.00046 0.04696 0.04678 3.00648 D19 -1.17253 -0.00023 -0.00049 0.03373 0.03369 -1.13883 D20 -1.07361 0.00036 -0.00065 0.04910 0.04834 -1.02527 D21 1.06083 0.00008 -0.00072 0.05030 0.04988 1.11071 D22 -3.08092 -0.00024 -0.00065 0.04746 0.04789 -3.03303 D23 0.96304 -0.00034 -0.00056 0.04289 0.04196 1.00500 D24 3.09748 -0.00062 -0.00063 0.04409 0.04350 3.14098 D25 -1.04427 -0.00094 -0.00056 0.04124 0.04151 -1.00276 D26 3.08410 0.00037 -0.00036 0.03275 0.03204 3.11614 D27 -1.06464 0.00008 -0.00043 0.03395 0.03358 -1.03107 D28 1.07679 -0.00023 -0.00036 0.03111 0.03159 1.10838 D29 0.99559 -0.00017 -0.00016 -0.00500 -0.00542 0.99017 D30 -2.13117 0.00026 -0.00106 0.03542 0.03430 -2.09687 D31 3.12129 -0.00021 -0.00056 0.01050 0.00973 3.13102 D32 -0.00547 0.00022 -0.00146 0.05092 0.04946 0.04399 D33 -1.04069 0.00027 -0.00037 0.00668 0.00630 -1.03439 D34 2.11574 0.00069 -0.00127 0.04710 0.04603 2.16177 D35 -1.09855 0.00037 -0.00073 0.05181 0.05098 -1.04757 D36 3.04297 0.00056 -0.00098 0.07137 0.07061 3.11358 D37 0.99424 0.00043 -0.00113 0.07362 0.07262 1.06686 D38 3.04347 0.00034 -0.00037 0.03380 0.03306 3.07652 D39 0.90180 0.00054 -0.00062 0.05336 0.05268 0.95449 D40 -1.14693 0.00040 -0.00077 0.05562 0.05470 -1.09224 D41 0.91805 0.00016 -0.00064 0.04404 0.04269 0.96074 D42 -1.22362 0.00035 -0.00089 0.06360 0.06232 -1.16130 D43 3.01083 0.00022 -0.00105 0.06586 0.06433 3.07516 D44 -1.26848 0.00041 -0.00054 0.05041 0.04971 -1.21877 D45 0.87872 0.00012 -0.00041 0.03948 0.03915 0.91787 D46 2.90520 0.00011 -0.00044 0.04001 0.03833 2.94353 D47 3.01887 0.00058 -0.00047 0.04355 0.04308 3.06195 D48 -1.11711 0.00029 -0.00034 0.03262 0.03252 -1.08459 D49 0.90936 0.00029 -0.00037 0.03315 0.03171 0.94107 D50 0.88074 0.00066 -0.00054 0.05163 0.05111 0.93185 D51 3.02795 0.00037 -0.00041 0.04070 0.04054 3.06849 D52 -1.22877 0.00037 -0.00044 0.04123 0.03973 -1.18904 D53 0.19523 -0.00059 0.00094 -0.06412 -0.06334 0.13188 D54 2.32763 -0.00054 0.00134 -0.08440 -0.08333 2.24430 D55 -1.88167 -0.00044 0.00136 -0.08027 -0.07914 -1.96081 D56 -1.88868 -0.00062 0.00106 -0.06648 -0.06534 -1.95403 D57 0.24372 -0.00056 0.00146 -0.08676 -0.08533 0.15839 D58 2.31761 -0.00047 0.00148 -0.08263 -0.08114 2.23647 D59 2.33076 -0.00051 0.00113 -0.07385 -0.07272 2.25804 D60 -1.82003 -0.00045 0.00152 -0.09413 -0.09270 -1.91273 D61 0.25386 -0.00036 0.00154 -0.09000 -0.08852 0.16534 D62 0.14110 -0.00034 0.00079 -0.06264 -0.06200 0.07910 D63 -1.96185 -0.00038 0.00110 -0.07617 -0.07480 -2.03665 D64 2.25583 -0.00090 0.00080 -0.07892 -0.07766 2.17817 D65 2.27759 -0.00045 0.00081 -0.06875 -0.06821 2.20937 D66 0.17464 -0.00049 0.00112 -0.08228 -0.08102 0.09362 D67 -1.89087 -0.00101 0.00082 -0.08504 -0.08388 -1.97475 D68 -1.98429 -0.00017 0.00066 -0.05864 -0.05837 -2.04266 D69 2.19594 -0.00021 0.00097 -0.07217 -0.07117 2.12477 D70 0.13044 -0.00073 0.00067 -0.07492 -0.07403 0.05641 D71 -2.17197 0.00037 0.00014 -0.03468 -0.03391 -2.20589 D72 0.94749 0.00151 0.00140 0.08438 0.08600 1.03349 D73 1.98033 -0.00014 0.00015 -0.04012 -0.04005 1.94028 D74 -1.18339 0.00101 0.00141 0.07894 0.07986 -1.10353 D75 -0.08027 -0.00043 0.00005 -0.03799 -0.03806 -0.11833 D76 3.03919 0.00071 0.00130 0.08107 0.08185 3.12104 D77 1.90697 0.00221 -0.00126 0.17697 0.17505 2.08202 D78 -1.16898 -0.00109 -0.00325 -0.08253 -0.08516 -1.25414 D79 -0.14681 0.00197 -0.00120 0.16814 0.16720 0.02039 D80 3.06042 -0.00133 -0.00318 -0.09135 -0.09301 2.96742 D81 -2.24038 0.00187 -0.00143 0.17599 0.17453 -2.06585 D82 0.96686 -0.00144 -0.00342 -0.08351 -0.08568 0.88118 D83 0.10166 -0.00228 0.00127 -0.19904 -0.19839 -0.09673 D84 -3.09190 0.00014 0.00286 0.00526 0.01093 -3.08097 D85 -0.00954 0.00157 -0.00082 0.14585 0.14571 0.13617 D86 -3.13357 0.00072 -0.00183 0.05175 0.04899 -3.08458 Item Value Threshold Converged? Maximum Force 0.007623 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.264135 0.001800 NO RMS Displacement 0.051044 0.001200 NO Predicted change in Energy=-2.934933D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241131 -1.037190 0.431331 2 6 0 -0.966221 -1.322990 -0.314348 3 6 0 -1.264763 1.147116 0.372495 4 6 0 -2.384446 0.242825 0.815416 5 1 0 -2.938075 -1.852354 0.636789 6 1 0 -3.237016 0.662896 1.351569 7 6 0 -0.897646 -0.417810 -1.544098 8 1 0 0.128665 -0.498986 -1.985499 9 1 0 -1.621701 -0.773306 -2.314382 10 6 0 -1.184516 1.029647 -1.154857 11 1 0 -0.385714 1.705057 -1.541554 12 1 0 -2.153953 1.371295 -1.591013 13 1 0 -1.407098 2.205476 0.691201 14 1 0 -0.874044 -2.393582 -0.609608 15 6 0 0.028748 0.589056 0.971233 16 1 0 0.034515 0.737245 2.081128 17 6 0 0.176914 -0.907867 0.618665 18 1 0 0.162740 -1.547404 1.535112 19 6 0 1.522746 -0.995906 -0.048789 20 6 0 1.268393 1.226058 0.398377 21 8 0 2.148247 0.253893 -0.086837 22 8 0 1.673985 2.375305 0.359703 23 8 0 2.219458 -1.935946 -0.387803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504365 0.000000 3 C 2.393314 2.581144 0.000000 4 C 1.344060 2.395726 1.505859 0.000000 5 H 1.091987 2.252353 3.444800 2.174440 0.000000 6 H 2.174608 3.446089 2.254514 1.091236 2.631874 7 C 2.467976 1.528509 2.501419 2.866063 3.313237 8 H 3.427341 2.161134 3.195533 3.835509 4.255924 9 H 2.827060 2.175302 3.321857 3.377859 3.406845 10 C 2.811449 2.507789 1.533964 2.437395 3.819803 11 H 3.854188 3.318447 2.178901 3.418824 4.890286 12 H 3.146153 3.209322 2.167090 2.667859 3.996231 13 H 3.358277 3.695344 1.114431 2.196051 4.337377 14 H 2.189127 1.114380 3.695095 3.355986 2.471165 15 C 2.844033 2.509702 1.530715 2.442879 3.856731 16 H 3.324006 3.314264 2.185302 2.774500 4.198623 17 C 2.428736 1.532840 2.522298 2.814848 3.255079 18 H 2.693928 2.178398 3.263416 3.195471 3.242689 19 C 3.794600 2.524374 3.541219 4.188968 4.593740 20 C 4.176139 3.463975 2.534518 3.805772 5.218030 21 O 4.604566 3.498319 3.557734 4.621632 5.552529 22 O 5.194072 4.593737 3.185098 4.607169 6.262665 23 O 4.623374 3.244944 4.714140 5.233613 5.258984 6 7 8 9 10 6 H 0.000000 7 C 3.876270 0.000000 8 H 4.879938 1.120151 0.000000 9 H 4.255715 1.115334 1.801998 0.000000 10 C 3.260281 1.526084 2.179708 2.187754 0.000000 11 H 4.193588 2.183722 2.306399 2.875276 1.115257 12 H 3.214598 2.186642 2.977233 2.325052 1.116585 13 H 2.482788 3.483925 4.103340 4.237065 2.200011 14 H 4.332656 2.185750 2.547154 2.467901 3.480256 15 C 3.288665 2.863368 3.152155 3.921133 2.487246 16 H 3.352715 3.917313 4.251421 4.934098 3.470323 17 C 3.828755 2.464220 2.636509 3.443238 2.958519 18 H 4.059243 3.447019 3.673560 4.313011 3.961342 19 C 5.231440 2.903178 2.437465 3.882011 3.557460 20 C 4.639444 3.341742 3.155570 4.439501 2.909962 21 O 5.589038 3.442711 2.872361 4.497734 3.584658 22 O 5.294721 4.247262 4.018648 5.284509 3.503672 23 O 6.289077 3.654872 2.998150 4.451735 4.579318 11 12 13 14 15 11 H 0.000000 12 H 1.800142 0.000000 13 H 2.505761 2.542076 0.000000 14 H 4.231528 4.095805 4.809114 0.000000 15 C 2.780528 3.455602 2.180111 3.494313 0.000000 16 H 3.773206 4.321578 2.483113 4.227010 1.119759 17 C 3.436636 3.938299 3.493889 2.195568 1.545004 18 H 4.510563 4.864003 4.154598 2.527996 2.213679 19 C 3.628466 4.636832 4.402319 2.830657 2.405116 20 C 2.594002 3.961215 2.864133 4.325259 1.506870 21 O 3.262367 4.692554 4.129709 4.051747 2.392514 22 O 2.882078 4.412079 3.103515 5.493114 2.504288 23 O 4.623307 5.613580 5.609592 3.135025 3.608577 16 17 18 19 20 16 H 0.000000 17 C 2.205780 0.000000 18 H 2.352487 1.117624 0.000000 19 C 3.123330 1.504829 2.159285 0.000000 20 C 2.143139 2.406967 3.194797 2.280741 0.000000 21 O 3.066197 2.394488 3.133309 1.398104 1.398099 22 O 2.886937 3.617665 4.364985 3.399236 1.219331 23 O 4.244472 2.498381 2.842297 1.218200 3.394241 21 22 23 21 O 0.000000 22 O 2.219169 0.000000 23 O 2.211571 4.409443 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 2.301669 -0.848135 -0.579648 2 6 0 1.044703 -1.328654 0.092849 3 6 0 1.203914 1.235664 -0.154599 4 6 0 2.372806 0.484935 -0.735726 5 1 0 3.043426 -1.575662 -0.915708 6 1 0 3.200501 1.037900 -1.182882 7 6 0 0.925033 -0.654784 1.459567 8 1 0 -0.095178 -0.867730 1.870129 9 1 0 1.667781 -1.097368 2.164134 10 6 0 1.130077 0.851792 1.328720 11 1 0 0.294449 1.404927 1.818174 12 1 0 2.078658 1.166105 1.826881 13 1 0 1.286532 2.339408 -0.284528 14 1 0 1.012856 -2.437597 0.198074 15 6 0 -0.056014 0.718673 -0.853449 16 1 0 -0.069873 1.055858 -1.921144 17 6 0 -0.119782 -0.822529 -0.765878 18 1 0 -0.069444 -1.292314 -1.778721 19 6 0 -1.458670 -1.098982 -0.137020 20 6 0 -1.329665 1.177452 -0.191641 21 8 0 -2.153520 0.088849 0.109834 22 8 0 -1.799296 2.278473 0.040670 23 8 0 -2.101449 -2.120587 0.027814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3054678 0.9055182 0.6755117 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 476.0850418993 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.018378 -0.000602 -0.016920 Ang= -2.86 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 3.98D-02 DF= -7.80D-07 DXR= 2.76D-02 DFR= 7.64D-04 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.92D-04 Max=2.26D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.48D-05 Max=2.97D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=7.54D-06 Max=6.86D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.24D-06 Max=1.51D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.75D-07 Max=3.36D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.58D-08 Max=4.94D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.56D-09 Max=5.06D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=1.16D-09 Max=7.88D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -5.88D-04 DF= -3.17D-11 DXR= 5.89D-04 DFR= 3.47D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.13D-07 Max=5.49D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.47D-07 Max=1.82D-06 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.69D-08 Max=3.04D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.50D-09 Max=6.84D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.83D-10 Max=7.11D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.34D-10 Max=1.32D-09 NDo= 1 Linear equations converged to 1.764D-10 1.764D-09 after 5 iterations. SCF Done: E(RAM1) = -0.157460041891 a.u. after 5 cycles Convg = 0.3331D-07 23 Fock formations. S**2 = 0.0000 -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 0.001292188 -0.000219433 0.001512243 2 6 -0.004170204 -0.000062152 0.002113358 3 6 -0.002127274 -0.002641902 0.000425126 4 6 -0.000413808 0.000770199 -0.003300078 5 1 -0.001084495 -0.000410673 -0.000548149 6 1 -0.000525495 0.000207691 0.001550278 7 6 -0.001820849 0.003020768 -0.003558599 8 1 0.000800092 0.000354756 -0.002486436 9 1 -0.002168971 0.000102589 -0.001081390 10 6 -0.000509682 -0.001383399 0.000001796 11 1 0.002677460 0.001656643 -0.001093854 12 1 -0.001643293 0.000040252 -0.001415804 13 1 -0.001238285 0.002176676 0.000181889 14 1 0.000461269 -0.002746857 0.000266846 15 6 -0.001920336 0.001204071 0.001309385 16 1 -0.000445023 0.000836822 0.001487641 17 6 -0.004130863 -0.001286474 -0.003004120 18 1 0.001855676 -0.001367740 0.001545915 19 6 0.010824107 -0.001776402 0.016609989 20 6 0.006292880 0.001143131 0.006881831 21 8 -0.002447900 0.002718698 -0.007686560 22 8 -0.000042866 0.001910169 -0.002096342 23 8 0.000485671 -0.004247435 -0.007614966 ------------------------------------------------------------------- Cartesian Forces: Max 0.016609989 RMS 0.003426870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007068879 RMS 0.001738719 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= -1.47D-04 DEPred=-2.93D-03 R= 5.02D-02 Trust test= 5.02D-02 RLast= 6.43D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00457 0.00611 0.00745 0.00876 Eigenvalues --- 0.01159 0.01945 0.02128 0.02582 0.02859 Eigenvalues --- 0.03273 0.03607 0.04235 0.04465 0.04781 Eigenvalues --- 0.04924 0.04982 0.04985 0.05193 0.05532 Eigenvalues --- 0.05623 0.06431 0.07430 0.07769 0.07899 Eigenvalues --- 0.08005 0.08576 0.09043 0.09384 0.10572 Eigenvalues --- 0.12408 0.15505 0.15799 0.15989 0.18990 Eigenvalues --- 0.20157 0.22844 0.23440 0.24550 0.24760 Eigenvalues --- 0.26023 0.26453 0.26687 0.27544 0.28281 Eigenvalues --- 0.28699 0.29996 0.34307 0.36574 0.37059 Eigenvalues --- 0.37186 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37243 0.37250 0.39940 0.43779 Eigenvalues --- 0.47173 0.80321 1.02751 RFO step: Lambda=-2.29102011D-03 EMin= 3.42978785D-03 Quartic linear search produced a step of -0.48076. Iteration 1 RMS(Cart)= 0.02771128 RMS(Int)= 0.00120069 Iteration 2 RMS(Cart)= 0.00104571 RMS(Int)= 0.00031339 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00031339 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84284 0.00008 -0.00095 0.00188 0.00092 2.84376 R2 2.53991 -0.00012 -0.00194 0.00653 0.00440 2.54431 R3 2.06356 0.00090 0.00136 0.00048 0.00184 2.06540 R4 2.88846 0.00707 0.00030 0.01726 0.01761 2.90608 R5 2.10587 0.00261 0.00324 0.00166 0.00490 2.11078 R6 2.89665 0.00704 0.01005 -0.00482 0.00524 2.90189 R7 2.84566 -0.00034 -0.00042 0.00182 0.00125 2.84692 R8 2.89877 0.00312 0.00349 -0.00329 0.00022 2.89899 R9 2.10597 0.00228 0.00383 0.00020 0.00403 2.11000 R10 2.89263 0.00531 -0.00272 0.01795 0.01528 2.90792 R11 2.06214 0.00125 0.00117 0.00187 0.00304 2.06518 R12 2.11678 0.00169 0.00373 -0.00027 0.00346 2.12024 R13 2.10768 0.00212 0.00186 0.00285 0.00471 2.11239 R14 2.88388 -0.00017 -0.00134 -0.00006 -0.00131 2.88257 R15 2.10753 0.00330 0.00130 0.00661 0.00791 2.11544 R16 2.11004 0.00199 0.00551 -0.00313 0.00238 2.11242 R17 2.11604 0.00158 0.00205 0.00238 0.00444 2.12047 R18 2.91963 0.00481 -0.00096 0.02241 0.02181 2.94144 R19 2.84757 0.00497 -0.00022 0.02205 0.02136 2.86893 R20 2.11200 0.00203 0.00187 0.00335 0.00522 2.11723 R21 2.84371 0.00638 -0.00422 0.02725 0.02362 2.86734 R22 2.64203 0.00278 -0.00050 0.00672 0.00633 2.64836 R23 2.30207 0.00567 -0.00066 0.00735 0.00669 2.30876 R24 2.64202 0.00177 -0.00209 0.01159 0.00899 2.65101 R25 2.30420 0.00185 -0.00107 0.00510 0.00402 2.30823 A1 1.99648 0.00045 0.00007 -0.00068 -0.00058 1.99590 A2 2.08556 -0.00009 -0.00177 0.00426 0.00236 2.08792 A3 2.20075 -0.00035 0.00189 -0.00314 -0.00138 2.19937 A4 1.90108 -0.00158 0.00349 -0.01066 -0.00725 1.89383 A5 1.96486 0.00021 -0.00162 -0.00004 -0.00172 1.96314 A6 1.85340 -0.00019 -0.00770 0.00804 0.00060 1.85400 A7 1.93056 0.00020 0.00159 0.00656 0.00825 1.93881 A8 1.87117 0.00255 0.00604 0.00382 0.00982 1.88099 A9 1.93881 -0.00109 -0.00175 -0.00768 -0.00952 1.92929 A10 1.86061 -0.00112 -0.00720 0.00893 0.00172 1.86233 A11 1.97275 0.00005 -0.00293 -0.00004 -0.00299 1.96976 A12 1.86957 -0.00017 0.00400 -0.00554 -0.00144 1.86812 A13 1.94352 -0.00062 -0.00048 -0.00812 -0.00849 1.93503 A14 1.89372 0.00253 0.00631 -0.00205 0.00427 1.89798 A15 1.92016 -0.00055 0.00059 0.00678 0.00727 1.92742 A16 1.99168 0.00060 -0.00195 0.00430 0.00233 1.99401 A17 2.20225 -0.00038 0.00332 -0.00577 -0.00246 2.19979 A18 2.08780 -0.00019 -0.00071 0.00196 0.00125 2.08905 A19 1.89149 0.00107 0.00210 0.00308 0.00519 1.89668 A20 1.91533 0.00070 0.00173 0.00201 0.00369 1.91902 A21 1.92628 -0.00101 -0.00137 0.00119 -0.00013 1.92615 A22 1.87502 -0.00035 -0.00306 0.00664 0.00355 1.87857 A23 1.91928 -0.00029 -0.00430 0.00365 -0.00059 1.91869 A24 1.93524 -0.00007 0.00480 -0.01602 -0.01131 1.92393 A25 1.91392 0.00074 -0.00397 0.00787 0.00400 1.91792 A26 1.91382 0.00034 0.00653 -0.00456 0.00193 1.91574 A27 1.89661 -0.00023 -0.00115 -0.00187 -0.00293 1.89368 A28 1.92979 -0.00031 0.00627 -0.00931 -0.00296 1.92683 A29 1.93241 -0.00080 -0.00602 0.00019 -0.00593 1.92649 A30 1.87666 0.00026 -0.00171 0.00765 0.00592 1.88258 A31 1.92177 -0.00053 -0.00033 -0.00223 -0.00256 1.91921 A32 1.92304 -0.00055 0.00172 -0.00764 -0.00568 1.91737 A33 1.97400 0.00125 0.00134 0.00328 0.00428 1.97827 A34 1.93255 0.00077 0.00329 0.00204 0.00528 1.93783 A35 1.89297 -0.00047 -0.00478 0.00640 0.00163 1.89461 A36 1.81721 -0.00043 -0.00125 -0.00152 -0.00262 1.81460 A37 1.90686 -0.00182 -0.00661 0.00583 -0.00072 1.90614 A38 1.91207 0.00015 -0.00379 0.00183 -0.00181 1.91026 A39 1.96183 0.00265 0.00993 -0.00870 0.00069 1.96252 A40 1.94559 0.00091 0.00472 -0.00264 0.00184 1.94743 A41 1.81694 -0.00006 -0.00145 0.00447 0.00374 1.82068 A42 1.91938 -0.00181 -0.00243 -0.00082 -0.00342 1.91596 A43 1.93895 -0.00104 0.00067 -0.00916 -0.00683 1.93212 A44 2.31865 0.00108 0.00968 -0.00466 0.00426 2.32292 A45 2.01126 0.00085 -0.00422 0.02175 0.01680 2.02807 A46 1.93447 0.00014 0.00176 -0.00087 0.00026 1.93473 A47 2.32422 0.00053 0.00694 -0.00937 -0.00307 2.32115 A48 2.02088 -0.00047 -0.00705 0.01406 0.00637 2.02725 A49 1.90773 0.00171 -0.00097 0.01432 0.01418 1.92191 D1 -1.00315 -0.00045 -0.00192 0.01381 0.01186 -0.99128 D2 3.13212 0.00030 -0.00537 0.01311 0.00769 3.13981 D3 1.00689 0.00165 0.00277 0.01726 0.02007 1.02696 D4 2.16713 -0.00113 -0.01717 -0.00178 -0.01904 2.14809 D5 0.01922 -0.00039 -0.02063 -0.00247 -0.02322 -0.00400 D6 -2.10602 0.00097 -0.01249 0.00167 -0.01083 -2.11685 D7 0.04151 -0.00048 0.00678 -0.03217 -0.02538 0.01613 D8 3.12434 -0.00001 0.02730 -0.02198 0.00527 3.12961 D9 -3.13099 0.00027 0.02322 -0.01524 0.00791 -3.12308 D10 -0.04816 0.00073 0.04374 -0.00504 0.03856 -0.00960 D11 2.96233 0.00047 -0.02509 0.05448 0.02946 2.99180 D12 -1.27819 0.00106 -0.02660 0.06533 0.03882 -1.23937 D13 0.85968 0.00077 -0.02031 0.04736 0.02701 0.88669 D14 -1.15253 -0.00022 -0.02364 0.05150 0.02781 -1.12473 D15 0.89013 0.00037 -0.02514 0.06235 0.03716 0.92729 D16 3.02800 0.00008 -0.01885 0.04437 0.02535 3.05335 D17 0.96382 0.00016 -0.02099 0.04840 0.02732 0.99114 D18 3.00648 0.00075 -0.02249 0.05925 0.03668 3.04316 D19 -1.13883 0.00046 -0.01620 0.04128 0.02487 -1.11397 D20 -1.02527 0.00006 -0.02324 0.03459 0.01150 -1.01377 D21 1.11071 0.00011 -0.02398 0.03623 0.01215 1.12286 D22 -3.03303 -0.00028 -0.02302 0.03054 0.00696 -3.02607 D23 1.00500 -0.00064 -0.02017 0.02809 0.00815 1.01314 D24 3.14098 -0.00059 -0.02091 0.02973 0.00880 -3.13341 D25 -1.00276 -0.00098 -0.01996 0.02403 0.00361 -0.99916 D26 3.11614 0.00057 -0.01540 0.03400 0.01880 3.13494 D27 -1.03107 0.00062 -0.01614 0.03564 0.01946 -1.01161 D28 1.10838 0.00023 -0.01519 0.02995 0.01426 1.12264 D29 0.99017 0.00131 0.00261 0.01262 0.01531 1.00548 D30 -2.09687 0.00088 -0.01649 0.00345 -0.01308 -2.10995 D31 3.13102 -0.00021 -0.00468 0.00863 0.00401 3.13504 D32 0.04399 -0.00063 -0.02378 -0.00055 -0.02438 0.01961 D33 -1.03439 -0.00098 -0.00303 0.01329 0.01025 -1.02413 D34 2.16177 -0.00141 -0.02213 0.00412 -0.01814 2.14363 D35 -1.04757 -0.00013 -0.02451 0.04847 0.02405 -1.02352 D36 3.11358 -0.00043 -0.03395 0.05790 0.02392 3.13750 D37 1.06686 -0.00080 -0.03491 0.05235 0.01740 1.08426 D38 3.07652 0.00093 -0.01589 0.04758 0.03182 3.10835 D39 0.95449 0.00063 -0.02533 0.05701 0.03169 0.98618 D40 -1.09224 0.00026 -0.02630 0.05145 0.02518 -1.06706 D41 0.96074 0.00034 -0.02052 0.04559 0.02534 0.98607 D42 -1.16130 0.00003 -0.02996 0.05502 0.02520 -1.13609 D43 3.07516 -0.00034 -0.03093 0.04947 0.01869 3.09385 D44 -1.21877 0.00018 -0.02390 0.03839 0.01450 -1.20427 D45 0.91787 0.00042 -0.01882 0.03438 0.01565 0.93352 D46 2.94353 0.00030 -0.01843 0.02950 0.01129 2.95482 D47 3.06195 0.00031 -0.02071 0.03184 0.01113 3.07308 D48 -1.08459 0.00056 -0.01563 0.02782 0.01228 -1.07231 D49 0.94107 0.00044 -0.01524 0.02294 0.00792 0.94899 D50 0.93185 -0.00020 -0.02457 0.03893 0.01432 0.94617 D51 3.06849 0.00004 -0.01949 0.03491 0.01548 3.08396 D52 -1.18904 -0.00008 -0.01910 0.03003 0.01112 -1.17792 D53 0.13188 -0.00073 0.03045 -0.06902 -0.03854 0.09334 D54 2.24430 -0.00003 0.04006 -0.07556 -0.03543 2.20887 D55 -1.96081 -0.00042 0.03805 -0.07187 -0.03373 -1.99454 D56 -1.95403 -0.00123 0.03141 -0.07589 -0.04451 -1.99854 D57 0.15839 -0.00053 0.04102 -0.08243 -0.04140 0.11699 D58 2.23647 -0.00092 0.03901 -0.07874 -0.03970 2.19676 D59 2.25804 -0.00057 0.03496 -0.07646 -0.04154 2.21650 D60 -1.91273 0.00013 0.04457 -0.08299 -0.03843 -1.95116 D61 0.16534 -0.00026 0.04256 -0.07931 -0.03673 0.12861 D62 0.07910 -0.00047 0.02981 -0.05374 -0.02393 0.05517 D63 -2.03665 -0.00003 0.03596 -0.05824 -0.02236 -2.05901 D64 2.17817 0.00169 0.03734 -0.05857 -0.02142 2.15675 D65 2.20937 -0.00100 0.03279 -0.06036 -0.02747 2.18190 D66 0.09362 -0.00056 0.03895 -0.06486 -0.02590 0.06772 D67 -1.97475 0.00116 0.04032 -0.06519 -0.02496 -1.99971 D68 -2.04266 -0.00143 0.02806 -0.05276 -0.02453 -2.06719 D69 2.12477 -0.00098 0.03422 -0.05726 -0.02296 2.10181 D70 0.05641 0.00074 0.03559 -0.05758 -0.02202 0.03439 D71 -2.20589 0.00137 0.01630 0.07413 0.09014 -2.11575 D72 1.03349 -0.00126 -0.04135 0.02174 -0.01969 1.01379 D73 1.94028 0.00155 0.01926 0.07020 0.08937 2.02964 D74 -1.10353 -0.00108 -0.03839 0.01781 -0.02047 -1.12400 D75 -0.11833 0.00110 0.01830 0.06566 0.08388 -0.03446 D76 3.12104 -0.00153 -0.03935 0.01327 -0.02596 3.09508 D77 2.08202 -0.00333 -0.08416 0.03983 -0.04386 2.03816 D78 -1.25414 0.00269 0.04094 0.09552 0.13618 -1.11796 D79 0.02039 -0.00246 -0.08038 0.03458 -0.04560 -0.02522 D80 2.96742 0.00355 0.04471 0.09027 0.13444 3.10185 D81 -2.06585 -0.00260 -0.08391 0.03558 -0.04815 -2.11401 D82 0.88118 0.00342 0.04119 0.09127 0.13189 1.01306 D83 -0.09673 0.00316 0.09538 0.00493 0.10092 0.00419 D84 -3.08097 -0.00178 -0.00526 -0.03760 -0.04461 -3.12558 D85 0.13617 -0.00255 -0.07005 -0.04497 -0.11620 0.01997 D86 -3.08458 -0.00037 -0.02355 -0.00384 -0.02722 -3.11180 Item Value Threshold Converged? Maximum Force 0.007069 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.195315 0.001800 NO RMS Displacement 0.027652 0.001200 NO Predicted change in Energy=-2.311625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.236819 -1.041695 0.442358 2 6 0 -0.960330 -1.330844 -0.300300 3 6 0 -1.265880 1.149141 0.365140 4 6 0 -2.391735 0.247212 0.799406 5 1 0 -2.940973 -1.853186 0.642889 6 1 0 -3.247355 0.668098 1.333331 7 6 0 -0.904971 -0.429690 -1.545199 8 1 0 0.109852 -0.526448 -2.013829 9 1 0 -1.658924 -0.770670 -2.296748 10 6 0 -1.163647 1.023516 -1.160365 11 1 0 -0.340298 1.680160 -1.539927 12 1 0 -2.122374 1.380732 -1.610718 13 1 0 -1.421116 2.212823 0.667137 14 1 0 -0.863184 -2.408033 -0.579332 15 6 0 0.024246 0.594790 0.994572 16 1 0 0.001856 0.742067 2.106746 17 6 0 0.184014 -0.910871 0.633621 18 1 0 0.174996 -1.557203 1.548740 19 6 0 1.541219 -0.993322 -0.039790 20 6 0 1.285511 1.238672 0.447332 21 8 0 2.130500 0.275444 -0.123795 22 8 0 1.679512 2.394034 0.404122 23 8 0 2.193989 -1.922200 -0.491159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504850 0.000000 3 C 2.397593 2.585827 0.000000 4 C 1.346389 2.397610 1.506523 0.000000 5 H 1.092960 2.255082 3.449210 2.176656 0.000000 6 H 2.176789 3.448914 2.257219 1.092844 2.632006 7 C 2.469566 1.537830 2.504468 2.857593 3.310495 8 H 3.435871 2.174518 3.218654 3.843277 4.257455 9 H 2.812494 2.188067 3.305421 3.340548 3.384812 10 C 2.825866 2.514768 1.534079 2.439579 3.832235 11 H 3.864550 3.314704 2.183567 3.425523 4.900279 12 H 3.177480 3.228033 2.165925 2.676961 4.025802 13 H 3.362706 3.702140 1.116566 2.196184 4.340851 14 H 2.190343 1.116974 3.702389 3.359719 2.473638 15 C 2.845248 2.520743 1.538803 2.448644 3.861190 16 H 3.311142 3.319131 2.192271 2.771875 4.187894 17 C 2.431898 1.535613 2.533363 2.828979 3.263983 18 H 2.703087 2.181547 3.286538 3.225759 3.258440 19 C 3.808987 2.537624 3.554423 4.208480 4.614701 20 C 4.196059 3.493589 2.554284 3.824798 5.240324 21 O 4.596614 3.487770 3.540876 4.615593 5.553261 22 O 5.209928 4.619490 3.197907 4.619539 6.280507 23 O 4.612895 3.214942 4.705006 5.234574 5.259150 6 7 8 9 10 6 H 0.000000 7 C 3.870121 0.000000 8 H 4.888892 1.121981 0.000000 9 H 4.215524 1.117828 1.807833 0.000000 10 C 3.269049 1.525390 2.180043 2.180773 0.000000 11 H 4.210803 2.184113 2.301377 2.884115 1.119443 12 H 3.231231 2.182657 2.963557 2.305202 1.117846 13 H 2.482970 3.484783 4.127354 4.212173 2.195565 14 H 4.336489 2.201928 2.558308 2.502734 3.493337 15 C 3.289910 2.891961 3.211694 3.940854 2.497728 16 H 3.340811 3.941072 4.312764 4.943412 3.480175 17 C 3.841488 2.482878 2.676243 3.464555 2.962503 18 H 4.087891 3.465555 3.709258 4.332398 3.973829 19 C 5.251307 2.927078 2.482663 3.922289 3.555225 20 C 4.653754 3.398797 3.248867 4.498570 2.937576 21 O 5.585581 3.425155 2.880673 4.491750 3.533482 22 O 5.302481 4.295674 4.103600 5.334342 3.522711 23 O 6.296557 3.597519 2.934327 4.408074 4.516502 11 12 13 14 15 11 H 0.000000 12 H 1.808442 0.000000 13 H 2.514563 2.524433 0.000000 14 H 4.231958 4.123598 4.818432 0.000000 15 C 2.781116 3.466009 2.194155 3.504518 0.000000 16 H 3.780914 4.328947 2.502088 4.229236 1.122107 17 C 3.422376 3.950687 3.512126 2.193028 1.556543 18 H 4.503988 4.887898 4.187827 2.516032 2.227308 19 C 3.596947 4.639598 4.422052 2.841420 2.427594 20 C 2.605257 3.983645 2.884981 4.355386 1.518172 21 O 3.175453 4.638916 4.122255 4.046072 2.406041 22 O 2.892849 4.420486 3.117035 5.521986 2.515118 23 O 4.527640 5.549213 5.613292 3.096791 3.640112 16 17 18 19 20 16 H 0.000000 17 C 2.221595 0.000000 18 H 2.372339 1.120387 0.000000 19 C 3.160511 1.517329 2.169782 0.000000 20 C 2.155932 2.422506 3.203632 2.298798 0.000000 21 O 3.118361 2.402047 3.159108 1.401454 1.402854 22 O 2.905590 3.634774 4.380182 3.419117 1.221460 23 O 4.318897 2.515535 2.893223 1.221743 3.420118 21 22 23 21 O 0.000000 22 O 2.229464 0.000000 23 O 2.229041 4.438028 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 2.316308 -0.798895 -0.599447 2 6 0 1.061410 -1.321523 0.046049 3 6 0 1.185204 1.256832 -0.106458 4 6 0 2.376822 0.543098 -0.689760 5 1 0 3.079618 -1.501246 -0.943865 6 1 0 3.201292 1.122524 -1.112634 7 6 0 0.933692 -0.693777 1.444099 8 1 0 -0.073284 -0.954843 1.864439 9 1 0 1.707427 -1.123113 2.127138 10 6 0 1.085620 0.821767 1.361261 11 1 0 0.214114 1.328459 1.847977 12 1 0 2.013148 1.149605 1.892102 13 1 0 1.262492 2.367757 -0.187654 14 1 0 1.043159 -2.436886 0.103176 15 6 0 -0.057369 0.748374 -0.858386 16 1 0 -0.040897 1.116236 -1.918353 17 6 0 -0.106663 -0.806555 -0.807484 18 1 0 -0.045561 -1.254547 -1.832588 19 6 0 -1.457069 -1.119151 -0.190252 20 6 0 -1.365399 1.177647 -0.218363 21 8 0 -2.139210 0.061579 0.133221 22 8 0 -1.844202 2.269731 0.046334 23 8 0 -2.041194 -2.163915 0.054535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2901422 0.9055227 0.6737339 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 475.1696771214 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.009245 0.001932 -0.007976 Ang= -1.42 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.16D-02 DF= -3.94D-08 DXR= 8.19D-03 DFR= 6.71D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.34D-04 Max=1.32D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.69D-05 Max=2.07D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.03D-06 Max=5.61D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-06 Max=1.09D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.01D-07 Max=2.41D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.17D-08 Max=4.53D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.55D-09 Max=3.40D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=8.88D-10 Max=6.40D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -3.62D-04 DF= -5.92D-12 DXR= 3.62D-04 DFR= 1.31D-07 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.51D-07 Max=2.34D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.71D-08 Max=7.09D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.32D-08 Max=1.39D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.48D-09 Max=2.31D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.78D-10 Max=3.83D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=5.94D-11 Max=5.58D-10 NDo= 1 Linear equations converged to 7.037D-11 7.037D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159175014062 a.u. after 5 cycles Convg = 0.1536D-07 23 Fock formations. S**2 = 0.0000 -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 0.000485557 0.003617700 -0.000535222 2 6 -0.001450699 0.002715182 -0.000480489 3 6 0.002032048 -0.003639508 0.001108821 4 6 0.001897450 -0.002289277 -0.001171422 5 1 -0.000104413 -0.000006111 -0.000079453 6 1 0.000140316 0.000022591 0.000273667 7 6 -0.000706060 -0.000645692 0.000589563 8 1 -0.000599544 -0.000332234 -0.000870770 9 1 -0.000531581 -0.000795349 0.000538052 10 6 0.000753099 -0.000954534 0.000497090 11 1 0.000398438 0.000330465 0.000121335 12 1 -0.000594520 0.000518012 -0.001224650 13 1 -0.000130304 0.000514031 0.000641143 14 1 0.000154601 -0.000418917 -0.000504345 15 6 0.003893412 -0.002296979 -0.001412478 16 1 -0.000513615 -0.000181229 -0.001155931 17 6 0.003366055 0.003828954 -0.000980977 18 1 0.001355847 0.000782124 -0.000121767 19 6 -0.002063890 0.002740380 0.002827742 20 6 -0.003706540 -0.003393100 -0.002669855 21 8 -0.001595548 0.000281241 0.002083711 22 8 0.000018882 -0.005891027 0.000644515 23 8 -0.002498990 0.005493280 0.001881721 ------------------------------------------------------------------- Cartesian Forces: Max 0.005891027 RMS 0.001899253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006453273 RMS 0.001489788 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.71D-03 DEPred=-2.31D-03 R= 7.42D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.0182D+00 1.1879D+00 Trust test= 7.42D-01 RLast= 3.96D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00342 0.00437 0.00604 0.00725 0.00872 Eigenvalues --- 0.01149 0.01972 0.02105 0.02740 0.02937 Eigenvalues --- 0.03198 0.03552 0.04197 0.04477 0.04772 Eigenvalues --- 0.04927 0.05000 0.05024 0.05196 0.05449 Eigenvalues --- 0.05615 0.06406 0.07396 0.07777 0.07902 Eigenvalues --- 0.08038 0.08628 0.08887 0.09404 0.10565 Eigenvalues --- 0.12420 0.15658 0.15904 0.16008 0.19010 Eigenvalues --- 0.20439 0.22862 0.24516 0.24956 0.25020 Eigenvalues --- 0.26075 0.26490 0.27053 0.27693 0.28568 Eigenvalues --- 0.29729 0.30117 0.34031 0.36479 0.37100 Eigenvalues --- 0.37196 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37264 0.38456 0.46797 Eigenvalues --- 0.48985 0.80260 1.07782 RFO step: Lambda=-1.09033502D-03 EMin= 3.41543339D-03 Quartic linear search produced a step of -0.16137. Iteration 1 RMS(Cart)= 0.02015701 RMS(Int)= 0.00038816 Iteration 2 RMS(Cart)= 0.00036589 RMS(Int)= 0.00016476 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84376 -0.00160 -0.00015 -0.00364 -0.00385 2.83991 R2 2.54431 -0.00393 -0.00071 -0.00619 -0.00696 2.53735 R3 2.06540 0.00006 -0.00030 0.00130 0.00100 2.06639 R4 2.90608 -0.00184 -0.00284 -0.00291 -0.00572 2.90036 R5 2.11078 0.00054 -0.00079 0.00274 0.00195 2.11272 R6 2.90189 0.00166 -0.00085 0.00744 0.00656 2.90845 R7 2.84692 -0.00200 -0.00020 -0.00522 -0.00542 2.84150 R8 2.89899 0.00066 -0.00004 0.00406 0.00405 2.90303 R9 2.11000 0.00068 -0.00065 0.00336 0.00271 2.11271 R10 2.90792 -0.00259 -0.00247 -0.00735 -0.00980 2.89812 R11 2.06518 0.00003 -0.00049 0.00143 0.00094 2.06611 R12 2.12024 -0.00015 -0.00056 0.00175 0.00119 2.12143 R13 2.11239 0.00024 -0.00076 0.00170 0.00094 2.11333 R14 2.88257 -0.00088 0.00021 -0.00325 -0.00296 2.87961 R15 2.11544 0.00045 -0.00128 0.00316 0.00188 2.11733 R16 2.11242 0.00117 -0.00038 0.00373 0.00334 2.11577 R17 2.12047 -0.00116 -0.00072 -0.00102 -0.00173 2.11874 R18 2.94144 -0.00641 -0.00352 -0.01286 -0.01637 2.92507 R19 2.86893 -0.00592 -0.00345 -0.01012 -0.01330 2.85563 R20 2.11723 -0.00056 -0.00084 0.00032 -0.00052 2.11671 R21 2.86734 -0.00598 -0.00381 -0.00985 -0.01390 2.85343 R22 2.64836 -0.00544 -0.00102 -0.00862 -0.00981 2.63856 R23 2.30876 -0.00621 -0.00108 -0.00030 -0.00138 2.30738 R24 2.65101 -0.00645 -0.00145 -0.00985 -0.01117 2.63984 R25 2.30823 -0.00559 -0.00065 -0.00134 -0.00199 2.30623 A1 1.99590 -0.00004 0.00009 -0.00142 -0.00135 1.99455 A2 2.08792 0.00004 -0.00038 0.00016 -0.00017 2.08775 A3 2.19937 0.00000 0.00022 0.00125 0.00152 2.20089 A4 1.89383 0.00023 0.00117 -0.00758 -0.00649 1.88734 A5 1.96314 0.00033 0.00028 -0.00094 -0.00071 1.96244 A6 1.85400 -0.00105 -0.00010 0.00174 0.00171 1.85571 A7 1.93881 -0.00109 -0.00133 -0.00382 -0.00511 1.93370 A8 1.88099 0.00111 -0.00158 0.01197 0.01034 1.89133 A9 1.92929 0.00051 0.00154 -0.00065 0.00090 1.93019 A10 1.86233 -0.00025 -0.00028 0.00483 0.00452 1.86685 A11 1.96976 -0.00002 0.00048 -0.00402 -0.00359 1.96617 A12 1.86812 -0.00035 0.00023 0.00145 0.00177 1.86989 A13 1.93503 -0.00012 0.00137 0.00039 0.00186 1.93689 A14 1.89798 0.00128 -0.00069 0.00109 0.00029 1.89827 A15 1.92742 -0.00048 -0.00117 -0.00331 -0.00450 1.92292 A16 1.99401 0.00012 -0.00038 -0.00153 -0.00189 1.99213 A17 2.19979 0.00001 0.00040 0.00206 0.00246 2.20225 A18 2.08905 -0.00012 -0.00020 -0.00018 -0.00038 2.08866 A19 1.89668 0.00035 -0.00084 0.00656 0.00582 1.90249 A20 1.91902 -0.00038 -0.00060 -0.00898 -0.00955 1.90948 A21 1.92615 -0.00067 0.00002 -0.00298 -0.00314 1.92301 A22 1.87857 -0.00025 -0.00057 -0.00004 -0.00063 1.87794 A23 1.91869 -0.00009 0.00010 0.00181 0.00194 1.92063 A24 1.92393 0.00105 0.00182 0.00375 0.00561 1.92954 A25 1.91792 -0.00075 -0.00065 -0.00031 -0.00113 1.91679 A26 1.91574 0.00027 -0.00031 -0.00178 -0.00208 1.91367 A27 1.89368 0.00043 0.00047 0.00673 0.00729 1.90097 A28 1.92683 0.00020 0.00048 0.00189 0.00247 1.92929 A29 1.92649 0.00013 0.00096 -0.00390 -0.00295 1.92354 A30 1.88258 -0.00026 -0.00096 -0.00259 -0.00357 1.87901 A31 1.91921 -0.00054 0.00041 -0.00072 -0.00023 1.91898 A32 1.91737 0.00063 0.00092 -0.00055 0.00031 1.91768 A33 1.97827 0.00015 -0.00069 -0.00658 -0.00739 1.97088 A34 1.93783 0.00009 -0.00085 0.00123 0.00030 1.93813 A35 1.89461 0.00026 -0.00026 0.00685 0.00650 1.90111 A36 1.81460 -0.00058 0.00042 -0.00007 0.00060 1.81520 A37 1.90614 -0.00006 0.00012 -0.00070 -0.00060 1.90553 A38 1.91026 0.00030 0.00029 0.00692 0.00730 1.91756 A39 1.96252 0.00122 -0.00011 0.01377 0.01362 1.97614 A40 1.94743 -0.00010 -0.00030 -0.00443 -0.00477 1.94266 A41 1.82068 -0.00103 -0.00060 -0.00240 -0.00302 1.81766 A42 1.91596 -0.00036 0.00055 -0.01360 -0.01314 1.90283 A43 1.93212 0.00216 0.00110 0.00465 0.00612 1.93824 A44 2.32292 0.00030 -0.00069 0.00514 0.00489 2.32781 A45 2.02807 -0.00246 -0.00271 -0.00899 -0.01125 2.01682 A46 1.93473 0.00209 -0.00004 0.00368 0.00366 1.93838 A47 2.32115 0.00069 0.00049 0.00713 0.00657 2.32772 A48 2.02725 -0.00276 -0.00103 -0.01019 -0.01222 2.01503 A49 1.92191 -0.00266 -0.00229 -0.00599 -0.00784 1.91407 D1 -0.99128 -0.00124 -0.00191 -0.00793 -0.00979 -1.00107 D2 3.13981 -0.00024 -0.00124 0.00297 0.00175 3.14156 D3 1.02696 -0.00037 -0.00324 0.00317 -0.00007 1.02689 D4 2.14809 -0.00092 0.00307 -0.01225 -0.00912 2.13897 D5 -0.00400 0.00008 0.00375 -0.00134 0.00243 -0.00158 D6 -2.11685 -0.00005 0.00175 -0.00114 0.00060 -2.11625 D7 0.01613 -0.00011 0.00410 -0.01010 -0.00599 0.01014 D8 3.12961 0.00016 -0.00085 0.00447 0.00364 3.13325 D9 -3.12308 -0.00045 -0.00128 -0.00546 -0.00671 -3.12979 D10 -0.00960 -0.00018 -0.00622 0.00911 0.00292 -0.00668 D11 2.99180 0.00033 -0.00475 0.03970 0.03493 3.02672 D12 -1.23937 0.00001 -0.00626 0.03836 0.03209 -1.20728 D13 0.88669 0.00063 -0.00436 0.03516 0.03079 0.91748 D14 -1.12473 0.00018 -0.00449 0.03073 0.02625 -1.09848 D15 0.92729 -0.00014 -0.00600 0.02939 0.02342 0.95071 D16 3.05335 0.00048 -0.00409 0.02619 0.02212 3.07547 D17 0.99114 0.00087 -0.00441 0.03533 0.03092 1.02206 D18 3.04316 0.00055 -0.00592 0.03399 0.02808 3.07124 D19 -1.11397 0.00117 -0.00401 0.03079 0.02678 -1.08718 D20 -1.01377 0.00003 -0.00186 0.01053 0.00865 -1.00512 D21 1.12286 0.00005 -0.00196 0.00901 0.00702 1.12988 D22 -3.02607 0.00063 -0.00112 0.00591 0.00478 -3.02129 D23 1.01314 0.00030 -0.00131 0.00841 0.00701 1.02015 D24 -3.13341 0.00033 -0.00142 0.00689 0.00538 -3.12803 D25 -0.99916 0.00090 -0.00058 0.00379 0.00314 -0.99601 D26 3.13494 -0.00001 -0.00303 0.01095 0.00791 -3.14034 D27 -1.01161 0.00001 -0.00314 0.00943 0.00627 -1.00534 D28 1.12264 0.00059 -0.00230 0.00634 0.00404 1.12668 D29 1.00548 0.00057 -0.00247 0.00514 0.00263 1.00811 D30 -2.10995 0.00032 0.00211 -0.00846 -0.00637 -2.11632 D31 3.13504 0.00025 -0.00065 0.00646 0.00583 3.14086 D32 0.01961 -0.00001 0.00393 -0.00714 -0.00317 0.01644 D33 -1.02413 -0.00061 -0.00165 0.00082 -0.00080 -1.02493 D34 2.14363 -0.00087 0.00293 -0.01278 -0.00980 2.13383 D35 -1.02352 -0.00020 -0.00388 0.02451 0.02067 -1.00286 D36 3.13750 -0.00015 -0.00386 0.02351 0.01967 -3.12602 D37 1.08426 -0.00023 -0.00281 0.02372 0.02090 1.10516 D38 3.10835 0.00005 -0.00514 0.02607 0.02099 3.12933 D39 0.98618 0.00011 -0.00511 0.02507 0.01999 1.00617 D40 -1.06706 0.00002 -0.00406 0.02528 0.02123 -1.04583 D41 0.98607 -0.00011 -0.00409 0.02922 0.02522 1.01129 D42 -1.13609 -0.00005 -0.00407 0.02822 0.02422 -1.11188 D43 3.09385 -0.00014 -0.00302 0.02843 0.02546 3.11931 D44 -1.20427 0.00028 -0.00234 0.01288 0.01060 -1.19368 D45 0.93352 0.00045 -0.00253 0.01358 0.01103 0.94455 D46 2.95482 0.00023 -0.00182 0.00913 0.00749 2.96232 D47 3.07308 0.00011 -0.00180 0.00597 0.00425 3.07733 D48 -1.07231 0.00028 -0.00198 0.00667 0.00469 -1.06763 D49 0.94899 0.00006 -0.00128 0.00222 0.00115 0.95014 D50 0.94617 -0.00027 -0.00231 0.00686 0.00460 0.95076 D51 3.08396 -0.00010 -0.00250 0.00756 0.00503 3.08899 D52 -1.17792 -0.00032 -0.00179 0.00311 0.00149 -1.17643 D53 0.09334 -0.00025 0.00622 -0.04160 -0.03531 0.05803 D54 2.20887 -0.00027 0.00572 -0.04280 -0.03704 2.17183 D55 -1.99454 -0.00038 0.00544 -0.04728 -0.04177 -2.03631 D56 -1.99854 -0.00020 0.00718 -0.04900 -0.04177 -2.04031 D57 0.11699 -0.00022 0.00668 -0.05020 -0.04350 0.07349 D58 2.19676 -0.00033 0.00641 -0.05468 -0.04823 2.14853 D59 2.21650 -0.00048 0.00670 -0.05236 -0.04566 2.17084 D60 -1.95116 -0.00050 0.00620 -0.05356 -0.04739 -1.99855 D61 0.12861 -0.00061 0.00593 -0.05805 -0.05212 0.07650 D62 0.05517 -0.00011 0.00386 -0.01681 -0.01291 0.04226 D63 -2.05901 -0.00039 0.00361 -0.02216 -0.01857 -2.07758 D64 2.15675 0.00071 0.00346 -0.00236 0.00107 2.15782 D65 2.18190 -0.00031 0.00443 -0.01728 -0.01278 2.16912 D66 0.06772 -0.00059 0.00418 -0.02263 -0.01845 0.04927 D67 -1.99971 0.00051 0.00403 -0.00283 0.00120 -1.99851 D68 -2.06719 -0.00028 0.00396 -0.00872 -0.00469 -2.07188 D69 2.10181 -0.00056 0.00370 -0.01407 -0.01036 2.09146 D70 0.03439 0.00054 0.00355 0.00573 0.00929 0.04368 D71 -2.11575 -0.00116 -0.01455 0.00734 -0.00723 -2.12298 D72 1.01379 0.00025 0.00318 0.07539 0.07870 1.09249 D73 2.02964 -0.00076 -0.01442 0.00772 -0.00666 2.02299 D74 -1.12400 0.00065 0.00330 0.07577 0.07928 -1.04473 D75 -0.03446 -0.00069 -0.01354 0.00317 -0.01035 -0.04481 D76 3.09508 0.00072 0.00419 0.07122 0.07559 -3.11252 D77 2.03816 -0.00043 0.00708 -0.00854 -0.00160 2.03656 D78 -1.11796 -0.00032 -0.02198 0.06386 0.04199 -1.07598 D79 -0.02522 -0.00035 0.00736 -0.01330 -0.00603 -0.03125 D80 3.10185 -0.00024 -0.02169 0.05910 0.03755 3.13940 D81 -2.11401 0.00053 0.00777 0.00003 0.00759 -2.10641 D82 1.01306 0.00064 -0.02128 0.07243 0.05118 1.06424 D83 0.00419 -0.00006 -0.01629 0.01601 -0.00026 0.00393 D84 -3.12558 -0.00016 0.00720 -0.04302 -0.03549 3.12211 D85 0.01997 0.00048 0.01875 -0.01195 0.00687 0.02685 D86 -3.11180 -0.00069 0.00439 -0.06752 -0.06241 3.10898 Item Value Threshold Converged? Maximum Force 0.006453 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.113639 0.001800 NO RMS Displacement 0.020166 0.001200 NO Predicted change in Energy=-6.636047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235087 -1.039854 0.442658 2 6 0 -0.961114 -1.329360 -0.300062 3 6 0 -1.261948 1.142188 0.359363 4 6 0 -2.389551 0.247048 0.793201 5 1 0 -2.937445 -1.852373 0.648142 6 1 0 -3.242112 0.671943 1.329853 7 6 0 -0.925001 -0.440966 -1.551092 8 1 0 0.072788 -0.556053 -2.052518 9 1 0 -1.707595 -0.783531 -2.272787 10 6 0 -1.151879 1.016289 -1.167728 11 1 0 -0.310167 1.656021 -1.538738 12 1 0 -2.097221 1.395798 -1.632314 13 1 0 -1.416214 2.207031 0.663061 14 1 0 -0.864072 -2.408288 -0.576532 15 6 0 0.021445 0.591923 0.993474 16 1 0 -0.009085 0.735467 2.105017 17 6 0 0.188464 -0.903488 0.630466 18 1 0 0.194157 -1.546726 1.547453 19 6 0 1.545195 -0.973904 -0.028576 20 6 0 1.272358 1.242170 0.449490 21 8 0 2.128603 0.291888 -0.111993 22 8 0 1.696318 2.386474 0.464257 23 8 0 2.197251 -1.887171 -0.509865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502815 0.000000 3 C 2.390658 2.575634 0.000000 4 C 1.342706 2.391803 1.503655 0.000000 5 H 1.093489 2.253557 3.443556 2.174580 0.000000 6 H 2.175193 3.444531 2.254779 1.093340 2.632436 7 C 2.459681 1.534804 2.503946 2.848505 3.298277 8 H 3.433112 2.176708 3.237702 3.847883 4.246824 9 H 2.778055 2.178716 3.291688 3.305668 3.344665 10 C 2.827438 2.508247 1.536220 2.443114 3.835994 11 H 3.859922 3.297052 2.184652 3.427388 4.898353 12 H 3.202643 3.239154 2.174575 2.699668 4.056731 13 H 3.355800 3.693344 1.117999 2.192226 4.335104 14 H 2.188844 1.118006 3.693248 3.354707 2.471385 15 C 2.838667 2.515947 1.533619 2.443758 3.853423 16 H 3.297012 3.309725 2.186869 2.761527 4.170694 17 C 2.434639 1.539084 2.522297 2.827787 3.266804 18 H 2.716379 2.189797 3.280557 3.234512 3.272478 19 C 3.810110 2.545906 3.536721 4.200984 4.617761 20 C 4.184477 3.487548 2.537878 3.810247 5.228585 21 O 4.595973 3.494305 3.527184 4.608156 5.553423 22 O 5.214991 4.631798 3.211011 4.623815 6.282786 23 O 4.612035 3.214101 4.679598 5.224139 5.263773 6 7 8 9 10 6 H 0.000000 7 C 3.861012 0.000000 8 H 4.892543 1.122611 0.000000 9 H 4.177578 1.118324 1.808322 0.000000 10 C 3.274990 1.523822 2.180578 2.183879 0.000000 11 H 4.218238 2.185298 2.303019 2.905692 1.120440 12 H 3.257173 2.180458 2.948767 2.304666 1.119615 13 H 2.476896 3.486496 4.150438 4.200901 2.199893 14 H 4.333266 2.196323 2.546962 2.495726 3.487129 15 C 3.281823 2.904726 3.255542 3.943338 2.495510 16 H 3.325264 3.948421 4.354289 4.935328 3.477887 17 C 3.839268 2.492574 2.707858 3.469627 2.952213 18 H 4.096070 3.475082 3.735767 4.335131 3.969013 19 C 5.241417 2.950245 2.537504 3.956434 3.540161 20 C 4.634721 3.415209 3.306451 4.516013 2.922899 21 O 5.573863 3.454356 2.951444 4.532326 3.521490 22 O 5.298770 4.350559 4.198628 5.396941 3.557107 23 O 6.286518 3.595014 2.943638 4.424222 4.481020 11 12 13 14 15 11 H 0.000000 12 H 1.808324 0.000000 13 H 2.524851 2.527967 0.000000 14 H 4.213224 4.135988 4.810678 0.000000 15 C 2.766653 3.468389 2.187375 3.500047 0.000000 16 H 3.770282 4.331743 2.494945 4.219585 1.121189 17 C 3.391927 3.953637 3.500198 2.197521 1.547878 18 H 4.476215 4.900997 4.179251 2.524569 2.215974 19 C 3.555202 4.631917 4.400756 2.856971 2.412098 20 C 2.574627 3.963782 2.864435 4.352343 1.511132 21 O 3.137524 4.624671 4.102951 4.057444 2.398373 22 O 2.927718 4.446120 3.124032 5.534309 2.511111 23 O 4.460935 5.520894 5.585283 3.106076 3.624924 16 17 18 19 20 16 H 0.000000 17 C 2.213482 0.000000 18 H 2.358090 1.120112 0.000000 19 C 3.144830 1.509971 2.153438 0.000000 20 C 2.153977 2.410690 3.185275 2.283412 0.000000 21 O 3.111528 2.396729 3.142665 1.396264 1.396944 22 O 2.885536 3.622858 4.347397 3.399686 1.220407 23 O 4.310889 2.510620 2.891512 1.221013 3.401259 21 22 23 21 O 0.000000 22 O 2.215000 0.000000 23 O 2.216149 4.411791 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 2.325906 -0.748494 -0.624635 2 6 0 1.087026 -1.305290 0.018489 3 6 0 1.159811 1.267270 -0.084115 4 6 0 2.361601 0.592374 -0.685109 5 1 0 3.097855 -1.430761 -0.991136 6 1 0 3.169574 1.198278 -1.103979 7 6 0 0.976885 -0.717192 1.431865 8 1 0 -0.003914 -1.027291 1.881450 9 1 0 1.790812 -1.137217 2.073542 10 6 0 1.069126 0.802861 1.377416 11 1 0 0.174842 1.268727 1.865894 12 1 0 1.978548 1.155131 1.927320 13 1 0 1.215626 2.382099 -0.147075 14 1 0 1.089340 -2.422771 0.052667 15 6 0 -0.071666 0.755706 -0.841579 16 1 0 -0.059736 1.139759 -1.894873 17 6 0 -0.100943 -0.791656 -0.814391 18 1 0 -0.052961 -1.217878 -1.849130 19 6 0 -1.442471 -1.124699 -0.206609 20 6 0 -1.373564 1.157598 -0.188076 21 8 0 -2.137561 0.035313 0.140919 22 8 0 -1.899358 2.235136 0.039619 23 8 0 -2.006863 -2.175317 0.055187 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2988858 0.9037782 0.6753886 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 475.5854841407 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.006422 -0.001842 -0.007836 Ang= -1.18 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Accept linear search using points 2 and 3. Minimum is close to point 3 DX= -1.03D-01 DF= -4.98D-07 DXR= 7.95D-02 DFR= 3.39D-03 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=6.57D-05 Max=5.51D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.06D-05 Max=2.32D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.07D-06 Max=3.29D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=6.60D-07 Max=5.37D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.90D-08 Max=7.24D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.67D-08 Max=1.24D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.46D-09 Max=7.71D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Minimum is close to point 2 DX= 3.03D-04 DF= -8.80D-13 DXR= 3.03D-04 DFR= 9.18D-08 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=4.53D-08 Max=4.81D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.31D-08 Max=1.00D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.84D-09 Max=2.05D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=5.18D-10 Max=3.46D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=8.68D-11 Max=7.67D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=1.28D-11 Max=1.08D-10 NDo= 1 Linear equations converged to 1.328D-11 1.328D-10 after 5 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=2.85D-08 Max=3.02D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.23D-09 Max=6.31D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.79D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.26D-10 Max=2.18D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.47D-11 Max=4.83D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=8.03D-12 Max=6.77D-11 NDo= 1 Linear equations converged to 8.349D-12 8.349D-11 after 5 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=2.33D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=6.73D-09 Max=5.16D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.46D-09 Max=1.06D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.67D-10 Max=1.78D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.47D-11 Max=3.95D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=6.57D-12 Max=5.54D-11 NDo= 1 Linear equations converged to 6.832D-12 6.832D-11 after 5 iterations. LinEq1: Iter= 0 NonCon= 1 RMS=1.84D-08 Max=1.95D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.31D-09 Max=4.08D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.16D-09 Max=8.37D-09 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.11D-10 Max=1.41D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.53D-11 Max=3.12D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=5.19D-12 Max=4.37D-11 NDo= 1 Linear equations converged to 5.393D-12 5.393D-11 after 5 iterations. Search did not lower the energy significantly. No lower point found -- using Newton-Raphson step. SCF Done: E(RAM1) = -0.159532391546 a.u. after 8 cycles Convg = 0.1439D-08 63 Fock formations. S**2 = 0.0000 -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 -0.000700149 -0.001755333 -0.000010456 2 6 0.001884249 -0.000997113 0.000227799 3 6 -0.000895098 0.001316068 -0.001059171 4 6 -0.000634671 0.001478269 0.001085040 5 1 -0.000045383 0.000129823 -0.000211031 6 1 0.000088431 -0.000074873 -0.000014999 7 6 0.001222170 -0.000710719 -0.000539599 8 1 -0.000864357 -0.000321621 -0.000117856 9 1 -0.000403796 -0.000064844 0.000144716 10 6 -0.000392810 0.000784468 0.000398930 11 1 0.000003537 -0.000087367 0.000315526 12 1 0.000229814 0.000327748 0.000025749 13 1 -0.000220889 0.000219496 -0.000172153 14 1 0.000500758 -0.000096478 0.000132248 15 6 -0.000145096 0.000820959 -0.000806379 16 1 -0.000019244 0.000474993 -0.000124992 17 6 -0.000576300 -0.001456644 0.000614449 18 1 -0.000298959 -0.000428303 0.000168015 19 6 -0.001154122 -0.002519522 -0.006032212 20 6 0.002936828 0.001686152 0.005632180 21 8 0.001860351 0.000453095 -0.000547799 22 8 -0.001685801 0.000050766 -0.001557315 23 8 -0.000689463 0.000770979 0.002449310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006032212 RMS 0.001366741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267681 RMS 0.000565776 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -3.57D-04 DEPred=-6.64D-04 R= 5.39D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 2.0182D+00 7.5776D-01 Trust test= 5.39D-01 RLast= 2.53D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00514 0.00721 0.00866 0.00927 Eigenvalues --- 0.01136 0.01974 0.02064 0.02686 0.02897 Eigenvalues --- 0.03323 0.03813 0.04320 0.04497 0.04760 Eigenvalues --- 0.04917 0.05044 0.05088 0.05237 0.05573 Eigenvalues --- 0.05625 0.06475 0.07504 0.07776 0.07963 Eigenvalues --- 0.08020 0.08679 0.08822 0.09402 0.10561 Eigenvalues --- 0.12353 0.15686 0.15927 0.16007 0.19030 Eigenvalues --- 0.20915 0.22630 0.24731 0.24887 0.25071 Eigenvalues --- 0.26120 0.26508 0.27081 0.27680 0.28931 Eigenvalues --- 0.29641 0.30035 0.34393 0.36430 0.37085 Eigenvalues --- 0.37121 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37252 0.37287 0.38204 0.46727 Eigenvalues --- 0.52149 0.80349 1.05770 RFO step: Lambda=-7.00854603D-04 EMin= 2.36556025D-03 Quartic linear search produced a step of -0.29855. Iteration 1 RMS(Cart)= 0.03066350 RMS(Int)= 0.00062791 Iteration 2 RMS(Cart)= 0.00069464 RMS(Int)= 0.00031629 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00031629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83991 0.00101 0.00115 0.00004 0.00120 2.84111 R2 2.53735 0.00189 0.00208 -0.00292 -0.00073 2.53662 R3 2.06639 -0.00011 -0.00030 0.00020 -0.00010 2.06630 R4 2.90036 0.00029 0.00171 -0.00332 -0.00160 2.89875 R5 2.11272 0.00010 -0.00058 0.00110 0.00052 2.11325 R6 2.90845 -0.00111 -0.00196 0.00404 0.00202 2.91047 R7 2.84150 0.00063 0.00162 -0.00303 -0.00134 2.84016 R8 2.90303 -0.00021 -0.00121 0.00411 0.00289 2.90593 R9 2.11271 0.00019 -0.00081 0.00166 0.00085 2.11356 R10 2.89812 0.00154 0.00292 -0.00325 -0.00034 2.89778 R11 2.06611 -0.00011 -0.00028 0.00036 0.00008 2.06619 R12 2.12143 -0.00068 -0.00036 -0.00162 -0.00198 2.11945 R13 2.11333 0.00021 -0.00028 0.00058 0.00030 2.11363 R14 2.87961 0.00165 0.00089 0.00087 0.00175 2.88136 R15 2.11733 -0.00015 -0.00056 0.00145 0.00089 2.11821 R16 2.11577 -0.00009 -0.00100 0.00116 0.00016 2.11592 R17 2.11874 -0.00006 0.00052 -0.00285 -0.00234 2.11640 R18 2.92507 0.00225 0.00489 -0.00996 -0.00542 2.91965 R19 2.85563 0.00072 0.00397 -0.00933 -0.00514 2.85048 R20 2.11671 0.00038 0.00016 -0.00065 -0.00049 2.11622 R21 2.85343 0.00059 0.00415 -0.00726 -0.00344 2.84999 R22 2.63856 0.00227 0.00293 -0.00304 -0.00008 2.63848 R23 2.30738 -0.00191 0.00041 -0.00153 -0.00111 2.30627 R24 2.63984 0.00203 0.00333 -0.00554 -0.00185 2.63799 R25 2.30623 -0.00056 0.00059 -0.00140 -0.00081 2.30543 A1 1.99455 0.00001 0.00040 -0.00124 -0.00102 1.99353 A2 2.08775 0.00001 0.00005 0.00123 0.00135 2.08909 A3 2.20089 -0.00002 -0.00045 -0.00001 -0.00040 2.20049 A4 1.88734 -0.00024 0.00194 -0.01111 -0.00922 1.87812 A5 1.96244 0.00010 0.00021 0.00070 0.00094 1.96338 A6 1.85571 0.00002 -0.00051 0.00625 0.00567 1.86138 A7 1.93370 0.00016 0.00152 -0.00409 -0.00251 1.93119 A8 1.89133 0.00013 -0.00309 0.00988 0.00670 1.89803 A9 1.93019 -0.00018 -0.00027 -0.00103 -0.00121 1.92899 A10 1.86685 0.00001 -0.00135 0.00713 0.00576 1.87261 A11 1.96617 -0.00005 0.00107 -0.00366 -0.00257 1.96360 A12 1.86989 -0.00010 -0.00053 -0.00473 -0.00532 1.86458 A13 1.93689 0.00005 -0.00056 0.00045 -0.00003 1.93686 A14 1.89827 -0.00010 -0.00009 0.00309 0.00290 1.90117 A15 1.92292 0.00018 0.00134 -0.00201 -0.00059 1.92233 A16 1.99213 -0.00005 0.00056 -0.00117 -0.00073 1.99140 A17 2.20225 -0.00001 -0.00073 0.00059 -0.00011 2.20214 A18 2.08866 0.00005 0.00011 0.00082 0.00097 2.08963 A19 1.90249 -0.00009 -0.00174 0.00606 0.00447 1.90696 A20 1.90948 -0.00007 0.00285 -0.00905 -0.00610 1.90338 A21 1.92301 0.00005 0.00094 -0.00457 -0.00404 1.91897 A22 1.87794 -0.00006 0.00019 -0.00013 0.00000 1.87793 A23 1.92063 0.00017 -0.00058 0.00511 0.00461 1.92524 A24 1.92954 -0.00001 -0.00167 0.00268 0.00115 1.93069 A25 1.91679 0.00024 0.00034 0.00229 0.00220 1.91899 A26 1.91367 -0.00012 0.00062 -0.00332 -0.00258 1.91109 A27 1.90097 -0.00024 -0.00218 0.00479 0.00275 1.90373 A28 1.92929 -0.00005 -0.00074 0.00034 -0.00029 1.92901 A29 1.92354 0.00015 0.00088 -0.00145 -0.00044 1.92310 A30 1.87901 0.00000 0.00106 -0.00270 -0.00170 1.87732 A31 1.91898 0.00000 0.00007 -0.00342 -0.00328 1.91571 A32 1.91768 -0.00056 -0.00009 -0.00302 -0.00344 1.91424 A33 1.97088 0.00057 0.00221 0.00123 0.00361 1.97449 A34 1.93813 0.00039 -0.00009 0.00339 0.00338 1.94151 A35 1.90111 -0.00067 -0.00194 -0.00012 -0.00213 1.89898 A36 1.81520 0.00029 -0.00018 0.00240 0.00229 1.81749 A37 1.90553 0.00058 0.00018 0.00379 0.00374 1.90928 A38 1.91756 -0.00040 -0.00218 0.00490 0.00277 1.92032 A39 1.97614 -0.00062 -0.00407 0.00563 0.00186 1.97800 A40 1.94266 0.00001 0.00142 -0.00441 -0.00287 1.93979 A41 1.81766 0.00003 0.00090 -0.00283 -0.00214 1.81552 A42 1.90283 0.00042 0.00392 -0.00765 -0.00375 1.89908 A43 1.93824 -0.00001 -0.00183 0.00590 0.00355 1.94179 A44 2.32781 -0.00065 -0.00146 -0.00058 -0.00203 2.32577 A45 2.01682 0.00069 0.00336 -0.00464 -0.00128 2.01554 A46 1.93838 -0.00017 -0.00109 0.00470 0.00197 1.94035 A47 2.32772 -0.00060 -0.00196 0.00413 -0.00014 2.32758 A48 2.01503 0.00087 0.00365 -0.00262 -0.00129 2.01375 A49 1.91407 -0.00009 0.00234 -0.00751 -0.00473 1.90934 D1 -1.00107 0.00002 0.00292 -0.00692 -0.00390 -1.00497 D2 3.14156 -0.00008 -0.00052 0.00557 0.00506 -3.13656 D3 1.02689 0.00006 0.00002 0.00231 0.00223 1.02912 D4 2.13897 -0.00002 0.00272 -0.01764 -0.01481 2.12416 D5 -0.00158 -0.00012 -0.00072 -0.00515 -0.00586 -0.00743 D6 -2.11625 0.00002 -0.00018 -0.00841 -0.00869 -2.12494 D7 0.01014 0.00014 0.00179 -0.01702 -0.01521 -0.00508 D8 3.13325 0.00003 -0.00109 -0.00168 -0.00275 3.13050 D9 -3.12979 0.00019 0.00200 -0.00549 -0.00348 -3.13327 D10 -0.00668 0.00008 -0.00087 0.00985 0.00898 0.00231 D11 3.02672 0.00024 -0.01043 0.05739 0.04686 3.07358 D12 -1.20728 0.00008 -0.00958 0.05556 0.04592 -1.16135 D13 0.91748 0.00006 -0.00919 0.05008 0.04086 0.95834 D14 -1.09848 0.00031 -0.00784 0.04814 0.04029 -1.05819 D15 0.95071 0.00015 -0.00699 0.04630 0.03936 0.99006 D16 3.07547 0.00013 -0.00660 0.04083 0.03429 3.10976 D17 1.02206 0.00027 -0.00923 0.05073 0.04158 1.06364 D18 3.07124 0.00011 -0.00838 0.04889 0.04065 3.11189 D19 -1.08718 0.00009 -0.00800 0.04342 0.03558 -1.05160 D20 -1.00512 -0.00004 -0.00258 0.03298 0.03038 -0.97474 D21 1.12988 0.00010 -0.00209 0.03309 0.03103 1.16091 D22 -3.02129 -0.00009 -0.00143 0.03073 0.02952 -2.99177 D23 1.02015 -0.00025 -0.00209 0.02811 0.02588 1.04603 D24 -3.12803 -0.00011 -0.00161 0.02822 0.02653 -3.10150 D25 -0.99601 -0.00029 -0.00094 0.02586 0.02502 -0.97099 D26 -3.14034 -0.00008 -0.00236 0.02879 0.02635 -3.11399 D27 -1.00534 0.00006 -0.00187 0.02891 0.02701 -0.97833 D28 1.12668 -0.00012 -0.00121 0.02654 0.02549 1.15217 D29 1.00811 -0.00015 -0.00078 0.00507 0.00421 1.01232 D30 -2.11632 -0.00005 0.00190 -0.00918 -0.00737 -2.12369 D31 3.14086 -0.00011 -0.00174 0.00824 0.00651 -3.13581 D32 0.01644 -0.00001 0.00095 -0.00601 -0.00507 0.01137 D33 -1.02493 0.00001 0.00024 0.00029 0.00064 -1.02429 D34 2.13383 0.00011 0.00293 -0.01397 -0.01093 2.12289 D35 -1.00286 0.00003 -0.00617 0.04004 0.03390 -0.96896 D36 -3.12602 0.00001 -0.00587 0.04029 0.03451 -3.09152 D37 1.10516 0.00021 -0.00624 0.04265 0.03644 1.14160 D38 3.12933 0.00006 -0.00627 0.03959 0.03330 -3.12056 D39 1.00617 0.00004 -0.00597 0.03984 0.03391 1.04007 D40 -1.04583 0.00024 -0.00634 0.04220 0.03584 -1.00999 D41 1.01129 -0.00013 -0.00753 0.03977 0.03215 1.04344 D42 -1.11188 -0.00015 -0.00723 0.04002 0.03276 -1.07912 D43 3.11931 0.00005 -0.00760 0.04239 0.03469 -3.12919 D44 -1.19368 -0.00006 -0.00316 0.03632 0.03316 -1.16052 D45 0.94455 0.00007 -0.00329 0.03631 0.03297 0.97752 D46 2.96232 0.00041 -0.00224 0.03810 0.03578 2.99810 D47 3.07733 0.00003 -0.00127 0.02889 0.02775 3.10509 D48 -1.06763 0.00016 -0.00140 0.02889 0.02757 -1.04006 D49 0.95014 0.00050 -0.00034 0.03068 0.03037 0.98052 D50 0.95076 -0.00008 -0.00137 0.02761 0.02629 0.97706 D51 3.08899 0.00005 -0.00150 0.02760 0.02611 3.11510 D52 -1.17643 0.00039 -0.00045 0.02939 0.02892 -1.14751 D53 0.05803 -0.00013 0.01054 -0.06280 -0.05223 0.00580 D54 2.17183 -0.00014 0.01106 -0.06522 -0.05420 2.11763 D55 -2.03631 -0.00008 0.01247 -0.06926 -0.05676 -2.09307 D56 -2.04031 -0.00016 0.01247 -0.07067 -0.05813 -2.09844 D57 0.07349 -0.00018 0.01299 -0.07310 -0.06010 0.01338 D58 2.14853 -0.00011 0.01440 -0.07714 -0.06266 2.08587 D59 2.17084 -0.00019 0.01363 -0.07538 -0.06175 2.10909 D60 -1.99855 -0.00021 0.01415 -0.07781 -0.06372 -2.06227 D61 0.07650 -0.00014 0.01556 -0.08185 -0.06628 0.01021 D62 0.04226 0.00007 0.00385 -0.04769 -0.04380 -0.00153 D63 -2.07758 0.00017 0.00554 -0.05352 -0.04791 -2.12550 D64 2.15782 -0.00035 -0.00032 -0.04076 -0.04092 2.11690 D65 2.16912 -0.00005 0.00382 -0.05180 -0.04802 2.12110 D66 0.04927 0.00005 0.00551 -0.05762 -0.05213 -0.00287 D67 -1.99851 -0.00046 -0.00036 -0.04486 -0.04514 -2.04365 D68 -2.07188 -0.00049 0.00140 -0.04898 -0.04761 -2.11948 D69 2.09146 -0.00039 0.00309 -0.05481 -0.05172 2.03973 D70 0.04368 -0.00090 -0.00277 -0.04205 -0.04473 -0.00105 D71 -2.12298 0.00094 0.00216 0.05778 0.06023 -2.06275 D72 1.09249 -0.00084 -0.02350 -0.05379 -0.07711 1.01538 D73 2.02299 0.00103 0.00199 0.06142 0.06352 2.08650 D74 -1.04473 -0.00075 -0.02367 -0.05016 -0.07382 -1.11855 D75 -0.04481 0.00074 0.00309 0.05629 0.05940 0.01459 D76 -3.11252 -0.00104 -0.02257 -0.05529 -0.07794 3.09273 D77 2.03656 0.00126 0.00048 0.02241 0.02263 2.05919 D78 -1.07598 -0.00040 -0.01254 -0.00844 -0.02121 -1.09718 D79 -0.03125 0.00087 0.00180 0.01669 0.01849 -0.01276 D80 3.13940 -0.00079 -0.01121 -0.01416 -0.02535 3.11405 D81 -2.10641 0.00063 -0.00227 0.02697 0.02472 -2.08170 D82 1.06424 -0.00103 -0.01528 -0.00387 -0.01912 1.04512 D83 0.00393 -0.00042 0.00008 0.01875 0.01866 0.02260 D84 3.12211 0.00089 0.01060 0.04364 0.05400 -3.10707 D85 0.02685 -0.00022 -0.00205 -0.04830 -0.05016 -0.02332 D86 3.10898 0.00115 0.01863 0.04175 0.06035 -3.11386 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.120712 0.001800 NO RMS Displacement 0.030720 0.001200 NO Predicted change in Energy=-4.836368D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235114 -1.036421 0.450039 2 6 0 -0.963349 -1.334491 -0.294362 3 6 0 -1.252449 1.139079 0.351510 4 6 0 -2.388032 0.254653 0.784051 5 1 0 -2.941643 -1.843997 0.660378 6 1 0 -3.239521 0.687010 1.316512 7 6 0 -0.948196 -0.461178 -1.555359 8 1 0 0.023207 -0.609011 -2.096124 9 1 0 -1.769419 -0.792246 -2.238725 10 6 0 -1.124353 1.004822 -1.175004 11 1 0 -0.251696 1.611031 -1.531961 12 1 0 -2.044962 1.421232 -1.657505 13 1 0 -1.404353 2.206717 0.648155 14 1 0 -0.867987 -2.415958 -0.562480 15 6 0 0.017438 0.584207 1.007974 16 1 0 -0.044737 0.709992 2.119103 17 6 0 0.196228 -0.901079 0.621942 18 1 0 0.230711 -1.553474 1.531483 19 6 0 1.541998 -0.942582 -0.057544 20 6 0 1.278554 1.247724 0.513368 21 8 0 2.121137 0.326715 -0.111541 22 8 0 1.667616 2.403947 0.501947 23 8 0 2.207012 -1.844166 -0.541626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503451 0.000000 3 C 2.389171 2.572795 0.000000 4 C 1.342319 2.391249 1.502947 0.000000 5 H 1.093437 2.254944 3.442022 2.173963 0.000000 6 H 2.174816 3.444174 2.254783 1.093380 2.631585 7 C 2.451261 1.533955 2.507895 2.838728 3.285652 8 H 3.430108 2.178523 3.267113 3.854270 4.232474 9 H 2.739698 2.173551 3.272092 3.258198 3.299255 10 C 2.835706 2.504763 1.537751 2.448986 3.845379 11 H 3.856330 3.273255 2.184424 3.430394 4.896875 12 H 3.243141 3.259149 2.178033 2.727600 4.103455 13 H 3.353709 3.690932 1.118448 2.190125 4.332632 14 H 2.190286 1.118281 3.690728 3.354973 2.474383 15 C 2.830498 2.517821 1.533441 2.438244 3.843587 16 H 3.260903 3.293717 2.183362 2.735092 4.128293 17 C 2.441166 1.540155 2.516753 2.835559 3.276706 18 H 2.741743 2.192588 3.292710 3.268913 3.302583 19 C 3.812220 2.546849 3.508500 4.193660 4.629362 20 C 4.191324 3.513743 2.538499 3.808321 5.233585 21 O 4.598961 3.508146 3.500777 4.597813 5.562338 22 O 5.202897 4.640259 3.185797 4.598622 6.270199 23 O 4.622590 3.220575 4.654602 5.222728 5.287103 6 7 8 9 10 6 H 0.000000 7 C 3.849174 0.000000 8 H 4.896034 1.121565 0.000000 9 H 4.121784 1.118482 1.807601 0.000000 10 C 3.283685 1.524748 2.183991 2.185650 0.000000 11 H 4.230214 2.186255 2.307041 2.928948 1.120909 12 H 3.287982 2.181009 2.931143 2.305043 1.119699 13 H 2.474682 3.490160 4.182980 4.178652 2.201559 14 H 4.333958 2.193948 2.532065 2.501763 3.484630 15 C 3.273155 2.931886 3.325542 3.953294 2.499199 16 H 3.294134 3.961003 4.417298 4.921575 3.479027 17 C 3.848223 2.498771 2.739184 3.472611 2.933498 18 H 4.136241 3.480161 3.754278 4.335257 3.963098 19 C 5.235123 2.945550 2.563943 3.968077 3.485761 20 C 4.623033 3.486888 3.439885 4.585371 2.946788 21 O 5.559299 3.482268 3.035698 4.573119 3.481952 22 O 5.262260 4.391346 4.304877 5.435084 3.544687 23 O 6.286831 3.591051 2.951453 4.449572 4.428984 11 12 13 14 15 11 H 0.000000 12 H 1.807647 0.000000 13 H 2.537000 2.518618 0.000000 14 H 4.187643 4.160334 4.808582 0.000000 15 C 2.752830 3.472591 2.187122 3.500184 0.000000 16 H 3.766294 4.332381 2.500486 4.200022 1.119953 17 C 3.339257 3.951195 3.495847 2.197786 1.545012 18 H 4.430745 4.919066 4.194370 2.517081 2.211159 19 C 3.451403 4.584079 4.370021 2.869464 2.406386 20 C 2.580122 3.973481 2.852337 4.380371 1.508411 21 O 3.049164 4.576501 4.067018 4.081723 2.396908 22 O 2.906761 4.405928 3.081765 5.549213 2.508108 23 O 4.354814 5.476066 5.555826 3.127778 3.618355 16 17 18 19 20 16 H 0.000000 17 C 2.212488 0.000000 18 H 2.354665 1.119853 0.000000 19 C 3.160145 1.508152 2.148876 0.000000 20 C 2.149102 2.408439 3.159311 2.278768 0.000000 21 O 3.132681 2.398074 3.131829 1.396221 1.395964 22 O 2.901177 3.619749 4.334261 3.395300 1.219980 23 O 4.321293 2.507301 2.878897 1.220424 3.396297 21 22 23 21 O 0.000000 22 O 2.212903 0.000000 23 O 2.214740 4.407546 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 2.339601 -0.688921 -0.648847 2 6 0 1.115848 -1.293964 -0.018994 3 6 0 1.124777 1.278652 -0.048016 4 6 0 2.346303 0.653327 -0.660953 5 1 0 3.128478 -1.340293 -1.034841 6 1 0 3.139713 1.291149 -1.059906 7 6 0 1.017442 -0.756049 1.414178 8 1 0 0.073655 -1.134501 1.887408 9 1 0 1.876901 -1.149888 2.011860 10 6 0 1.027546 0.768595 1.399418 11 1 0 0.097165 1.172396 1.876674 12 1 0 1.901596 1.154842 1.983006 13 1 0 1.155408 2.396293 -0.077441 14 1 0 1.142646 -2.411924 -0.019631 15 6 0 -0.082942 0.762510 -0.839505 16 1 0 -0.046129 1.157453 -1.886863 17 6 0 -0.093486 -0.782387 -0.823903 18 1 0 -0.065170 -1.197022 -1.863781 19 6 0 -1.419648 -1.132435 -0.196782 20 6 0 -1.404327 1.146148 -0.221387 21 8 0 -2.134241 0.015751 0.150290 22 8 0 -1.918001 2.216229 0.060421 23 8 0 -1.976627 -2.190902 0.045822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2992167 0.9050075 0.6768938 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 475.7176538998 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.008546 -0.000308 -0.007458 Ang= -1.30 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. Minimum is close to point 3 DX= 1.01D-02 DF= -1.06D-08 DXR= 7.16D-03 DFR= 5.13D-05 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=7.27D-05 Max=6.56D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.19D-05 Max=9.50D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.08D-06 Max=1.86D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.77D-07 Max=4.01D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.90D-08 Max=8.06D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.69D-08 Max=1.36D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=2.07D-09 Max=1.60D-08 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -1.59D-05 DF= -3.52D-15 DXR= 1.59D-05 DFR= 2.53D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=8.45D-08 Max=7.21D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.05D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.41D-09 Max=4.16D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.07D-10 Max=5.05D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=1.30D-10 Max=1.03D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=2.40D-11 Max=1.80D-10 NDo= 1 Linear equations converged to 2.420D-11 2.420D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159533170541 a.u. after 5 cycles Convg = 0.5377D-08 22 Fock formations. S**2 = 0.0000 -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 -0.000546215 -0.002438462 -0.000266634 2 6 0.002084908 -0.001699857 0.001089852 3 6 -0.001033716 0.002944940 -0.002353837 4 6 -0.000686559 0.001413003 0.001696862 5 1 0.000105466 0.000003559 -0.000135536 6 1 0.000027839 0.000014407 -0.000208799 7 6 0.001526328 0.000264137 0.000161195 8 1 -0.000397691 -0.000017752 0.000067682 9 1 -0.000357337 0.000233323 -0.000196769 10 6 -0.000420634 0.000638367 0.000858852 11 1 -0.000120066 -0.000248519 0.000470609 12 1 0.000248904 0.000146519 0.000408678 13 1 -0.000024657 0.000160690 -0.000501217 14 1 0.000469239 -0.000040188 0.000464589 15 6 0.000462217 0.000900410 0.003699291 16 1 -0.000558359 0.000067893 0.001047515 17 6 -0.002789766 -0.002363859 -0.001093043 18 1 -0.000617986 -0.001013764 0.000215581 19 6 0.001821002 -0.004021684 -0.003109123 20 6 -0.002655346 0.005256195 -0.007448261 21 8 0.003048043 -0.000737317 0.002048807 22 8 0.000933866 0.000875116 0.003055641 23 8 -0.000519479 -0.000337158 0.000028066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007448261 RMS 0.001776189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004241416 RMS 0.000854338 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 Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -7.79D-07 DEPred=-4.84D-04 R= 1.61D-03 Trust test= 1.61D-03 RLast= 3.67D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00193 0.00550 0.00728 0.00874 0.01129 Eigenvalues --- 0.01631 0.01982 0.02070 0.02796 0.03235 Eigenvalues --- 0.03303 0.03829 0.04404 0.04493 0.04756 Eigenvalues --- 0.04899 0.05067 0.05077 0.05243 0.05591 Eigenvalues --- 0.05622 0.06461 0.07464 0.07823 0.07981 Eigenvalues --- 0.08063 0.08718 0.08845 0.09391 0.10524 Eigenvalues --- 0.12307 0.15698 0.15997 0.16090 0.19026 Eigenvalues --- 0.21126 0.22612 0.24599 0.24969 0.25207 Eigenvalues --- 0.26122 0.26596 0.27171 0.27646 0.28747 Eigenvalues --- 0.29928 0.30693 0.35105 0.36447 0.37068 Eigenvalues --- 0.37107 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.37250 0.37453 0.38496 0.46685 Eigenvalues --- 0.57866 0.80441 1.02499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.26239029D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49936 0.50064 Iteration 1 RMS(Cart)= 0.00989775 RMS(Int)= 0.00019887 Iteration 2 RMS(Cart)= 0.00016902 RMS(Int)= 0.00007896 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84111 0.00090 -0.00060 0.00168 0.00106 2.84217 R2 2.53662 0.00290 0.00037 0.00314 0.00345 2.54007 R3 2.06630 -0.00010 0.00005 -0.00038 -0.00033 2.06597 R4 2.89875 0.00089 0.00080 -0.00032 0.00048 2.89924 R5 2.11325 -0.00003 -0.00026 -0.00021 -0.00047 2.11278 R6 2.91047 -0.00249 -0.00101 -0.00649 -0.00749 2.90298 R7 2.84016 0.00125 0.00067 0.00184 0.00249 2.84265 R8 2.90593 -0.00158 -0.00145 -0.00294 -0.00439 2.90153 R9 2.11356 0.00002 -0.00042 -0.00005 -0.00047 2.11309 R10 2.89778 0.00121 0.00017 0.00242 0.00262 2.90040 R11 2.06619 -0.00012 -0.00004 -0.00025 -0.00029 2.06590 R12 2.11945 -0.00037 0.00099 -0.00205 -0.00106 2.11839 R13 2.11363 0.00031 -0.00015 0.00039 0.00024 2.11387 R14 2.88136 0.00126 -0.00088 0.00266 0.00178 2.88314 R15 2.11821 -0.00038 -0.00044 -0.00013 -0.00057 2.11764 R16 2.11592 -0.00033 -0.00008 -0.00111 -0.00119 2.11473 R17 2.11640 0.00108 0.00117 -0.00022 0.00095 2.11736 R18 2.91965 0.00424 0.00271 0.00371 0.00660 2.92625 R19 2.85048 0.00264 0.00257 0.00102 0.00364 2.85413 R20 2.11622 0.00075 0.00025 0.00051 0.00075 2.11697 R21 2.84999 0.00264 0.00172 0.00160 0.00334 2.85333 R22 2.63848 0.00321 0.00004 0.00314 0.00307 2.64154 R23 2.30627 -0.00005 0.00056 -0.00176 -0.00120 2.30507 R24 2.63799 0.00371 0.00093 0.00337 0.00422 2.64221 R25 2.30543 0.00110 0.00040 -0.00049 -0.00009 2.30534 A1 1.99353 0.00005 0.00051 -0.00017 0.00042 1.99395 A2 2.08909 -0.00015 -0.00067 0.00049 -0.00021 2.08888 A3 2.20049 0.00010 0.00020 -0.00038 -0.00020 2.20028 A4 1.87812 -0.00038 0.00461 -0.00645 -0.00179 1.87633 A5 1.96338 -0.00004 -0.00047 0.00280 0.00232 1.96570 A6 1.86138 0.00061 -0.00284 0.00333 0.00051 1.86188 A7 1.93119 0.00083 0.00126 0.00188 0.00310 1.93429 A8 1.89803 -0.00058 -0.00336 0.00055 -0.00277 1.89526 A9 1.92899 -0.00046 0.00060 -0.00222 -0.00165 1.92734 A10 1.87261 0.00033 -0.00288 0.00556 0.00266 1.87528 A11 1.96360 0.00014 0.00129 0.00144 0.00273 1.96632 A12 1.86458 -0.00035 0.00266 -0.00531 -0.00261 1.86197 A13 1.93686 -0.00002 0.00001 -0.00110 -0.00113 1.93574 A14 1.90117 -0.00072 -0.00145 -0.00369 -0.00506 1.89611 A15 1.92233 0.00057 0.00030 0.00281 0.00306 1.92539 A16 1.99140 -0.00005 0.00037 0.00145 0.00189 1.99328 A17 2.20214 0.00006 0.00005 -0.00130 -0.00128 2.20086 A18 2.08963 -0.00001 -0.00048 -0.00015 -0.00067 2.08896 A19 1.90696 -0.00022 -0.00224 0.00210 -0.00023 1.90674 A20 1.90338 0.00009 0.00305 -0.00398 -0.00098 1.90240 A21 1.91897 0.00051 0.00203 -0.00018 0.00208 1.92105 A22 1.87793 0.00008 0.00000 0.00067 0.00071 1.87864 A23 1.92524 0.00010 -0.00231 0.00426 0.00190 1.92714 A24 1.93069 -0.00057 -0.00057 -0.00289 -0.00353 1.92716 A25 1.91899 0.00050 -0.00110 0.00263 0.00176 1.92074 A26 1.91109 -0.00029 0.00129 -0.00490 -0.00367 1.90742 A27 1.90373 -0.00040 -0.00138 0.00093 -0.00053 1.90319 A28 1.92901 -0.00010 0.00014 -0.00197 -0.00189 1.92712 A29 1.92310 0.00012 0.00022 0.00314 0.00329 1.92639 A30 1.87732 0.00015 0.00085 0.00009 0.00097 1.87829 A31 1.91571 0.00011 0.00164 -0.00231 -0.00070 1.91500 A32 1.91424 -0.00017 0.00172 -0.00274 -0.00089 1.91335 A33 1.97449 -0.00063 -0.00181 0.00074 -0.00117 1.97332 A34 1.94151 -0.00010 -0.00169 0.00226 0.00052 1.94203 A35 1.89898 0.00037 0.00106 0.00154 0.00262 1.90161 A36 1.81749 0.00043 -0.00115 0.00080 -0.00032 1.81717 A37 1.90928 0.00015 -0.00187 0.00475 0.00304 1.91232 A38 1.92032 -0.00040 -0.00139 -0.00208 -0.00351 1.91681 A39 1.97800 -0.00030 -0.00093 -0.00251 -0.00356 1.97444 A40 1.93979 0.00030 0.00144 0.00090 0.00228 1.94208 A41 1.81552 0.00034 0.00107 0.00001 0.00110 1.81662 A42 1.89908 -0.00005 0.00188 -0.00091 0.00100 1.90008 A43 1.94179 -0.00094 -0.00178 -0.00032 -0.00206 1.93972 A44 2.32577 -0.00023 0.00102 -0.00250 -0.00132 2.32445 A45 2.01554 0.00116 0.00064 0.00265 0.00344 2.01898 A46 1.94035 -0.00113 -0.00098 -0.00085 -0.00153 1.93882 A47 2.32758 -0.00034 0.00007 -0.00199 -0.00157 2.32601 A48 2.01375 0.00158 0.00065 0.00348 0.00447 2.01822 A49 1.90934 0.00132 0.00237 0.00086 0.00297 1.91231 D1 -1.00497 0.00070 0.00195 -0.00086 0.00104 -1.00393 D2 -3.13656 -0.00004 -0.00253 -0.00055 -0.00310 -3.13966 D3 1.02912 0.00015 -0.00112 -0.00172 -0.00279 1.02633 D4 2.12416 0.00063 0.00742 -0.00610 0.00126 2.12542 D5 -0.00743 -0.00012 0.00293 -0.00580 -0.00288 -0.01031 D6 -2.12494 0.00007 0.00435 -0.00696 -0.00257 -2.12751 D7 -0.00508 0.00043 0.00762 -0.00461 0.00299 -0.00209 D8 3.13050 0.00006 0.00138 -0.00595 -0.00459 3.12592 D9 -3.13327 0.00051 0.00174 0.00102 0.00275 -3.13052 D10 0.00231 0.00015 -0.00450 -0.00032 -0.00482 -0.00251 D11 3.07358 0.00001 -0.02346 0.02920 0.00580 3.07938 D12 -1.16135 0.00003 -0.02299 0.02893 0.00596 -1.15539 D13 0.95834 -0.00029 -0.02045 0.02272 0.00228 0.96062 D14 -1.05819 0.00022 -0.02017 0.02960 0.00944 -1.04875 D15 0.99006 0.00025 -0.01970 0.02933 0.00961 0.99967 D16 3.10976 -0.00008 -0.01717 0.02312 0.00593 3.11568 D17 1.06364 -0.00021 -0.02082 0.02839 0.00754 1.07118 D18 3.11189 -0.00018 -0.02035 0.02813 0.00771 3.11960 D19 -1.05160 -0.00051 -0.01781 0.02191 0.00403 -1.04758 D20 -0.97474 -0.00001 -0.01521 0.01677 0.00155 -0.97319 D21 1.16091 0.00021 -0.01554 0.01965 0.00410 1.16502 D22 -2.99177 -0.00035 -0.01478 0.01519 0.00035 -2.99142 D23 1.04603 -0.00042 -0.01296 0.01126 -0.00164 1.04439 D24 -3.10150 -0.00021 -0.01328 0.01414 0.00091 -3.10059 D25 -0.97099 -0.00077 -0.01253 0.00967 -0.00285 -0.97384 D26 -3.11399 -0.00007 -0.01319 0.01255 -0.00063 -3.11462 D27 -0.97833 0.00015 -0.01352 0.01543 0.00192 -0.97641 D28 1.15217 -0.00041 -0.01276 0.01096 -0.00183 1.15034 D29 1.01232 -0.00054 -0.00211 -0.00391 -0.00597 1.00635 D30 -2.12369 -0.00020 0.00369 -0.00266 0.00108 -2.12261 D31 -3.13581 -0.00025 -0.00326 -0.00055 -0.00382 -3.13963 D32 0.01137 0.00009 0.00254 0.00069 0.00323 0.01460 D33 -1.02429 0.00031 -0.00032 0.00027 -0.00012 -1.02441 D34 2.12289 0.00065 0.00547 0.00152 0.00692 2.12982 D35 -0.96896 0.00031 -0.01697 0.02512 0.00813 -0.96083 D36 -3.09152 0.00030 -0.01728 0.02905 0.01172 -3.07980 D37 1.14160 0.00051 -0.01824 0.03121 0.01295 1.15455 D38 -3.12056 -0.00007 -0.01667 0.02034 0.00369 -3.11687 D39 1.04007 -0.00008 -0.01698 0.02426 0.00727 1.04734 D40 -1.00999 0.00013 -0.01794 0.02642 0.00850 -1.00149 D41 1.04344 -0.00029 -0.01609 0.01996 0.00391 1.04735 D42 -1.07912 -0.00030 -0.01640 0.02388 0.00750 -1.07162 D43 -3.12919 -0.00009 -0.01737 0.02605 0.00873 -3.12046 D44 -1.16052 0.00001 -0.01660 0.01576 -0.00084 -1.16136 D45 0.97752 -0.00016 -0.01651 0.01527 -0.00123 0.97629 D46 2.99810 -0.00011 -0.01791 0.01494 -0.00290 2.99520 D47 3.10509 0.00017 -0.01389 0.01389 -0.00007 3.10501 D48 -1.04006 0.00000 -0.01380 0.01341 -0.00046 -1.04052 D49 0.98052 0.00005 -0.01521 0.01307 -0.00213 0.97838 D50 0.97706 0.00030 -0.01316 0.01585 0.00266 0.97972 D51 3.11510 0.00014 -0.01307 0.01537 0.00227 3.11737 D52 -1.14751 0.00018 -0.01448 0.01503 0.00060 -1.14691 D53 0.00580 -0.00005 0.02615 -0.03215 -0.00602 -0.00021 D54 2.11763 -0.00015 0.02713 -0.03782 -0.01067 2.10696 D55 -2.09307 0.00006 0.02842 -0.03697 -0.00858 -2.10165 D56 -2.09844 -0.00016 0.02910 -0.03737 -0.00830 -2.10675 D57 0.01338 -0.00026 0.03009 -0.04304 -0.01296 0.00043 D58 2.08587 -0.00006 0.03137 -0.04219 -0.01087 2.07500 D59 2.10909 0.00003 0.03092 -0.03908 -0.00816 2.10093 D60 -2.06227 -0.00007 0.03190 -0.04476 -0.01281 -2.07509 D61 0.01021 0.00013 0.03318 -0.04391 -0.01072 -0.00051 D62 -0.00153 -0.00007 0.02193 -0.02267 -0.00075 -0.00228 D63 -2.12550 0.00013 0.02399 -0.02384 0.00012 -2.12538 D64 2.11690 -0.00015 0.02049 -0.02320 -0.00276 2.11414 D65 2.12110 -0.00011 0.02404 -0.02594 -0.00189 2.11921 D66 -0.00287 0.00009 0.02610 -0.02711 -0.00102 -0.00389 D67 -2.04365 -0.00019 0.02260 -0.02647 -0.00391 -2.04756 D68 -2.11948 0.00051 0.02383 -0.02259 0.00127 -2.11822 D69 2.03973 0.00072 0.02590 -0.02376 0.00214 2.04187 D70 -0.00105 0.00043 0.02239 -0.02312 -0.00075 -0.00180 D71 -2.06275 -0.00088 -0.03015 0.01018 -0.02010 -2.08285 D72 1.01538 0.00160 0.03860 0.02388 0.06235 1.07773 D73 2.08650 -0.00086 -0.03180 0.01152 -0.02031 2.06620 D74 -1.11855 0.00162 0.03696 0.02522 0.06214 -1.05640 D75 0.01459 -0.00114 -0.02974 0.00776 -0.02199 -0.00740 D76 3.09273 0.00134 0.03902 0.02146 0.06046 -3.13000 D77 2.05919 0.00062 -0.01133 0.03700 0.02580 2.08499 D78 -1.09718 0.00021 0.01062 0.02195 0.03265 -1.06453 D79 -0.01276 0.00038 -0.00926 0.03257 0.02330 0.01054 D80 3.11405 -0.00003 0.01269 0.01751 0.03014 -3.13899 D81 -2.08170 -0.00013 -0.01238 0.03195 0.01961 -2.06209 D82 1.04512 -0.00054 0.00957 0.01690 0.02645 1.07157 D83 0.02260 -0.00111 -0.00934 -0.02899 -0.03831 -0.01572 D84 -3.10707 -0.00076 -0.02704 -0.01680 -0.04382 3.13229 D85 -0.02332 0.00141 0.02511 0.01266 0.03776 0.01444 D86 -3.11386 -0.00053 -0.03022 0.00183 -0.02863 3.14070 Item Value Threshold Converged? Maximum Force 0.004241 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.065969 0.001800 NO RMS Displacement 0.009887 0.001200 NO Predicted change in Energy=-3.491422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233941 -1.039671 0.452888 2 6 0 -0.961134 -1.338022 -0.290754 3 6 0 -1.257199 1.142656 0.347591 4 6 0 -2.389266 0.253636 0.784492 5 1 0 -2.939163 -1.847688 0.664999 6 1 0 -3.243956 0.685136 1.312188 7 6 0 -0.948461 -0.465366 -1.552544 8 1 0 0.019827 -0.616643 -2.096774 9 1 0 -1.774022 -0.794967 -2.231590 10 6 0 -1.123418 1.002631 -1.175572 11 1 0 -0.245328 1.603745 -1.526829 12 1 0 -2.038718 1.423564 -1.662762 13 1 0 -1.411856 2.211338 0.638055 14 1 0 -0.860589 -2.419817 -0.554586 15 6 0 0.015326 0.590646 1.004597 16 1 0 -0.046765 0.718972 2.115947 17 6 0 0.195090 -0.898590 0.620249 18 1 0 0.231400 -1.551559 1.529798 19 6 0 1.539616 -0.941381 -0.065510 20 6 0 1.275784 1.255084 0.503705 21 8 0 2.129804 0.325361 -0.097308 22 8 0 1.685444 2.403699 0.536856 23 8 0 2.189611 -1.840237 -0.572905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504013 0.000000 3 C 2.393253 2.578546 0.000000 4 C 1.344146 2.393551 1.504265 0.000000 5 H 1.093262 2.255177 3.445563 2.175368 0.000000 6 H 2.175657 3.445847 2.255432 1.093229 2.631909 7 C 2.450314 1.534211 2.508299 2.838066 3.284997 8 H 3.429168 2.178160 3.271215 3.855231 4.230660 9 H 2.734561 2.173140 3.267058 3.251899 3.294845 10 C 2.838334 2.507568 1.535425 2.450554 3.848240 11 H 3.855062 3.270206 2.179435 3.429499 4.896248 12 H 3.252939 3.266489 2.175133 2.735081 4.114652 13 H 3.358447 3.696456 1.118199 2.193028 4.336944 14 H 2.192237 1.118033 3.696273 3.358174 2.476932 15 C 2.832228 2.520152 1.534826 2.438049 3.845752 16 H 3.262258 3.295376 2.184431 2.734341 4.130249 17 C 2.438874 1.536190 2.519954 2.834342 3.275108 18 H 2.738553 2.186812 3.297322 3.268348 3.299703 19 C 3.810267 2.542009 3.512269 4.193648 4.627581 20 C 4.193644 3.515561 2.540278 3.809768 5.236315 21 O 4.605247 3.515418 3.512505 4.604857 5.567556 22 O 5.217799 4.657230 3.207054 4.613822 6.283128 23 O 4.610962 3.202971 4.650319 5.214686 5.276058 6 7 8 9 10 6 H 0.000000 7 C 3.847030 0.000000 8 H 4.895704 1.121005 0.000000 9 H 4.112150 1.118612 1.807724 0.000000 10 C 3.284271 1.525691 2.185788 2.183992 0.000000 11 H 4.230323 2.185469 2.307653 2.930429 1.120607 12 H 3.293661 2.183773 2.930600 2.305539 1.119068 13 H 2.477970 3.489728 4.186464 4.171798 2.198502 14 H 4.336590 2.196252 2.530793 2.507357 3.488245 15 C 3.275127 2.929678 3.328072 3.948999 2.493914 16 H 3.296847 3.958981 4.419877 4.916961 3.474729 17 C 3.848896 2.493275 2.737230 3.467149 2.928836 18 H 4.138630 3.474582 3.751114 4.329225 3.959602 19 C 5.237000 2.937412 2.557586 3.961507 3.478961 20 C 4.626719 3.483586 3.441407 4.581033 2.939366 21 O 5.567172 3.495522 3.055690 4.588044 3.493537 22 O 5.277649 4.419794 4.339672 5.464766 3.575627 23 O 6.281300 3.563349 2.920158 4.422014 4.406957 11 12 13 14 15 11 H 0.000000 12 H 1.807538 0.000000 13 H 2.533117 2.511434 0.000000 14 H 4.184836 4.169847 4.813926 0.000000 15 C 2.739056 3.468091 2.190399 3.501595 0.000000 16 H 3.753940 4.329315 2.504955 4.200721 1.120456 17 C 3.326499 3.948980 3.500607 2.192904 1.548503 18 H 4.418844 4.919069 4.201772 2.508181 2.216205 19 C 3.434988 4.576970 4.375595 2.861111 2.411575 20 C 2.560940 3.963318 2.855850 4.380522 1.510339 21 O 3.052711 4.586204 4.079341 4.085041 2.399080 22 O 2.937108 4.434904 3.104917 5.562359 2.509031 23 O 4.324339 5.451510 5.554481 3.104830 3.622875 16 17 18 19 20 16 H 0.000000 17 C 2.216329 0.000000 18 H 2.361410 1.120252 0.000000 19 C 3.167354 1.509917 2.151454 0.000000 20 C 2.153109 2.412426 3.165573 2.284310 0.000000 21 O 3.129038 2.399180 3.126378 1.397844 1.398196 22 O 2.886586 3.623979 4.329462 3.402010 1.219933 23 O 4.333688 2.507675 2.887782 1.219790 3.402233 21 22 23 21 O 0.000000 22 O 2.217906 0.000000 23 O 2.218014 4.415513 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 2.344989 -0.663952 -0.659701 2 6 0 1.125599 -1.287114 -0.037759 3 6 0 1.117981 1.291403 -0.028275 4 6 0 2.341995 0.680176 -0.653579 5 1 0 3.138328 -1.304029 -1.054843 6 1 0 3.133091 1.327837 -1.040687 7 6 0 1.024964 -0.766991 1.402084 8 1 0 0.088087 -1.162939 1.873400 9 1 0 1.891932 -1.157009 1.991612 10 6 0 1.020221 0.758679 1.408450 11 1 0 0.081440 1.144684 1.883267 12 1 0 1.885063 1.148496 2.002086 13 1 0 1.141431 2.409308 -0.038665 14 1 0 1.157107 -2.404564 -0.055453 15 6 0 -0.088080 0.776247 -0.825597 16 1 0 -0.055117 1.185893 -1.867962 17 6 0 -0.085504 -0.772247 -0.830236 18 1 0 -0.055251 -1.175506 -1.874953 19 6 0 -1.407076 -1.143778 -0.201538 20 6 0 -1.412194 1.140522 -0.196987 21 8 0 -2.142721 -0.004154 0.136176 22 8 0 -1.955392 2.204205 0.051509 23 8 0 -1.939822 -2.211280 0.052442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2971153 0.9047774 0.6753981 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 475.5477480498 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003767 0.000142 -0.004819 Ang= -0.70 deg. Keep J ints in memory in canonical form, NReq=916568. Gradient too large for Newton-Raphson -- use scaled steepest descent instead. LinEq1: Iter= 0 NonCon= 1 RMS=1.94D-04 Max=1.84D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.44D-05 Max=3.17D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=5.62D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-06 Max=1.34D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.83D-07 Max=2.24D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=4.40D-08 Max=5.20D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.00D-09 Max=5.15D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.75D-10 Max=7.42D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Minimum is close to point 2 DX= 1.54D-05 DF= -2.41D-14 DXR= 1.54D-05 DFR= 2.39D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.79D-07 Max=2.77D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.07D-08 Max=6.38D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.44D-08 Max=1.51D-07 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=2.49D-09 Max=1.98D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.16D-10 Max=3.60D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=8.00D-11 Max=6.11D-10 NDo= 1 Linear equations converged to 8.169D-11 8.169D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159893721915 a.u. after 4 cycles Convg = 0.1889D-07 21 Fock formations. S**2 = 0.0000 -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 -0.000338108 0.000046967 0.000196890 2 6 0.000096923 -0.000385147 0.000438306 3 6 -0.000785509 0.000327980 -0.000468830 4 6 -0.000110706 -0.000091070 0.000049429 5 1 0.000055869 0.000033664 -0.000062577 6 1 0.000104131 -0.000024164 0.000019449 7 6 0.000282895 0.000486888 -0.000303828 8 1 -0.000180434 0.000121383 -0.000077574 9 1 -0.000244860 0.000094672 -0.000310388 10 6 -0.000054725 -0.000086201 0.000009199 11 1 0.000012555 0.000004407 -0.000081877 12 1 -0.000018970 -0.000044951 -0.000051809 13 1 -0.000098554 0.000007047 -0.000072491 14 1 0.000104343 -0.000136914 0.000124947 15 6 0.000202680 0.000180954 0.000457205 16 1 0.000014730 0.000082363 0.000389562 17 6 -0.000288125 -0.000305495 0.000321267 18 1 -0.000212368 -0.000348889 0.000347240 19 6 0.000094239 -0.000503753 -0.001437342 20 6 0.000589679 0.000812115 -0.000019500 21 8 0.000440005 0.000108023 0.000357960 22 8 -0.000151077 0.000142731 0.000046362 23 8 0.000485386 -0.000522612 0.000128398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001437342 RMS 0.000328633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095705 RMS 0.000223650 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 7 8 9 10 DE= -3.61D-04 DEPred=-3.49D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.0091D+00 4.7787D-01 Trust test= 1.03D+00 RLast= 1.59D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00549 0.00727 0.00875 0.01129 Eigenvalues --- 0.01658 0.01980 0.02069 0.02782 0.03021 Eigenvalues --- 0.03291 0.03842 0.04410 0.04506 0.04770 Eigenvalues --- 0.04913 0.05043 0.05092 0.05228 0.05569 Eigenvalues --- 0.05631 0.06448 0.07506 0.07858 0.08017 Eigenvalues --- 0.08110 0.08697 0.08927 0.09362 0.10572 Eigenvalues --- 0.12340 0.15700 0.15992 0.16089 0.19038 Eigenvalues --- 0.21104 0.22685 0.24592 0.24976 0.25288 Eigenvalues --- 0.26069 0.26582 0.27121 0.27752 0.28893 Eigenvalues --- 0.29989 0.30797 0.35271 0.36562 0.37077 Eigenvalues --- 0.37124 0.37222 0.37228 0.37230 0.37230 Eigenvalues --- 0.37237 0.37249 0.37351 0.39454 0.47035 Eigenvalues --- 0.56075 0.80659 1.06022 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.34465763D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.08464 -0.04607 -0.03856 Iteration 1 RMS(Cart)= 0.00300512 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00001031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84217 0.00028 0.00014 0.00018 0.00032 2.84250 R2 2.54007 -0.00004 0.00026 -0.00077 -0.00050 2.53957 R3 2.06597 -0.00007 -0.00003 -0.00015 -0.00018 2.06579 R4 2.89924 0.00091 -0.00002 0.00216 0.00214 2.90138 R5 2.11278 0.00011 -0.00002 0.00029 0.00027 2.11304 R6 2.90298 0.00019 -0.00056 0.00057 0.00001 2.90299 R7 2.84265 0.00011 0.00016 -0.00019 -0.00003 2.84262 R8 2.90153 0.00012 -0.00026 -0.00007 -0.00033 2.90120 R9 2.11309 0.00000 -0.00001 0.00000 -0.00001 2.11308 R10 2.90040 0.00107 0.00021 0.00265 0.00286 2.90326 R11 2.06590 -0.00008 -0.00002 -0.00017 -0.00019 2.06571 R12 2.11839 -0.00013 -0.00017 -0.00011 -0.00028 2.11811 R13 2.11387 0.00034 0.00003 0.00088 0.00091 2.11478 R14 2.88314 -0.00010 0.00022 -0.00152 -0.00131 2.88183 R15 2.11764 0.00004 -0.00001 0.00016 0.00014 2.11778 R16 2.11473 0.00002 -0.00009 0.00019 0.00009 2.11482 R17 2.11736 0.00040 -0.00001 0.00097 0.00096 2.11831 R18 2.92625 0.00083 0.00035 0.00120 0.00153 2.92778 R19 2.85413 0.00072 0.00011 0.00122 0.00133 2.85546 R20 2.11697 0.00048 0.00004 0.00113 0.00118 2.11815 R21 2.85333 0.00110 0.00015 0.00229 0.00244 2.85576 R22 2.64154 0.00075 0.00026 0.00041 0.00067 2.64221 R23 2.30507 0.00059 -0.00014 0.00049 0.00034 2.30541 R24 2.64221 0.00061 0.00029 0.00020 0.00049 2.64270 R25 2.30534 0.00008 -0.00004 -0.00023 -0.00027 2.30507 A1 1.99395 0.00005 0.00000 -0.00023 -0.00025 1.99371 A2 2.08888 -0.00006 0.00003 -0.00014 -0.00011 2.08877 A3 2.20028 0.00002 -0.00003 0.00042 0.00038 2.20067 A4 1.87633 -0.00021 -0.00051 -0.00013 -0.00064 1.87569 A5 1.96570 0.00002 0.00023 -0.00006 0.00018 1.96588 A6 1.86188 0.00007 0.00026 -0.00016 0.00010 1.86198 A7 1.93429 0.00015 0.00017 0.00087 0.00104 1.93533 A8 1.89526 0.00018 0.00002 0.00086 0.00088 1.89615 A9 1.92734 -0.00021 -0.00019 -0.00135 -0.00153 1.92581 A10 1.87528 -0.00002 0.00045 0.00029 0.00074 1.87601 A11 1.96632 0.00000 0.00013 -0.00066 -0.00053 1.96579 A12 1.86197 -0.00008 -0.00043 -0.00029 -0.00072 1.86125 A13 1.93574 -0.00006 -0.00010 -0.00056 -0.00065 1.93508 A14 1.89611 0.00014 -0.00032 0.00082 0.00050 1.89661 A15 1.92539 0.00001 0.00024 0.00046 0.00070 1.92609 A16 1.99328 0.00009 0.00013 0.00018 0.00031 1.99359 A17 2.20086 -0.00002 -0.00011 0.00008 -0.00003 2.20083 A18 2.08896 -0.00007 -0.00002 -0.00027 -0.00029 2.08868 A19 1.90674 0.00010 0.00015 0.00131 0.00147 1.90821 A20 1.90240 0.00016 -0.00032 0.00124 0.00092 1.90332 A21 1.92105 -0.00005 0.00002 0.00007 0.00006 1.92111 A22 1.87864 -0.00004 0.00006 -0.00034 -0.00028 1.87836 A23 1.92714 -0.00001 0.00034 -0.00071 -0.00037 1.92678 A24 1.92716 -0.00016 -0.00025 -0.00152 -0.00177 1.92539 A25 1.92074 0.00012 0.00023 -0.00010 0.00011 1.92085 A26 1.90742 0.00003 -0.00041 0.00078 0.00038 1.90780 A27 1.90319 -0.00003 0.00006 0.00063 0.00069 1.90389 A28 1.92712 -0.00005 -0.00017 -0.00026 -0.00042 1.92669 A29 1.92639 -0.00009 0.00026 -0.00084 -0.00057 1.92582 A30 1.87829 0.00001 0.00002 -0.00018 -0.00017 1.87812 A31 1.91500 0.00002 -0.00019 -0.00022 -0.00041 1.91460 A32 1.91335 -0.00023 -0.00021 -0.00071 -0.00093 1.91242 A33 1.97332 0.00021 0.00004 0.00160 0.00165 1.97497 A34 1.94203 0.00007 0.00017 -0.00006 0.00011 1.94215 A35 1.90161 -0.00014 0.00014 -0.00030 -0.00016 1.90145 A36 1.81717 0.00006 0.00006 -0.00030 -0.00024 1.81693 A37 1.91232 -0.00006 0.00040 -0.00045 -0.00006 1.91226 A38 1.91681 -0.00011 -0.00019 -0.00091 -0.00110 1.91571 A39 1.97444 0.00006 -0.00023 0.00047 0.00026 1.97470 A40 1.94208 0.00006 0.00008 -0.00004 0.00005 1.94212 A41 1.81662 0.00007 0.00001 0.00042 0.00042 1.81704 A42 1.90008 0.00000 -0.00006 0.00059 0.00053 1.90061 A43 1.93972 -0.00035 -0.00004 -0.00122 -0.00130 1.93842 A44 2.32445 0.00015 -0.00019 0.00119 0.00098 2.32544 A45 2.01898 0.00020 0.00024 -0.00005 0.00018 2.01916 A46 1.93882 -0.00014 -0.00005 -0.00021 -0.00032 1.93851 A47 2.32601 -0.00015 -0.00014 -0.00006 -0.00025 2.32575 A48 2.01822 0.00029 0.00033 0.00027 0.00055 2.01877 A49 1.91231 0.00035 0.00007 0.00123 0.00130 1.91361 D1 -1.00393 0.00004 -0.00006 -0.00186 -0.00192 -1.00585 D2 -3.13966 -0.00002 -0.00007 -0.00283 -0.00289 3.14064 D3 1.02633 0.00018 -0.00015 -0.00101 -0.00117 1.02516 D4 2.12542 0.00001 -0.00046 0.00160 0.00114 2.12656 D5 -0.01031 -0.00004 -0.00047 0.00063 0.00016 -0.01014 D6 -2.12751 0.00016 -0.00055 0.00245 0.00189 -2.12562 D7 -0.00209 0.00008 -0.00033 0.00397 0.00363 0.00154 D8 3.12592 0.00004 -0.00049 0.00338 0.00288 3.12880 D9 -3.13052 0.00011 0.00010 0.00025 0.00035 -3.13017 D10 -0.00251 0.00006 -0.00006 -0.00034 -0.00040 -0.00291 D11 3.07938 -0.00001 0.00230 -0.00231 -0.00002 3.07936 D12 -1.15539 0.00008 0.00228 -0.00127 0.00100 -1.15439 D13 0.96062 -0.00004 0.00177 -0.00232 -0.00055 0.96007 D14 -1.04875 -0.00003 0.00235 -0.00192 0.00043 -1.04832 D15 0.99967 0.00007 0.00233 -0.00088 0.00145 1.00112 D16 3.11568 -0.00005 0.00182 -0.00193 -0.00010 3.11558 D17 1.07118 -0.00008 0.00224 -0.00249 -0.00025 1.07093 D18 3.11960 0.00001 0.00222 -0.00145 0.00078 3.12037 D19 -1.04758 -0.00011 0.00171 -0.00250 -0.00078 -1.04836 D20 -0.97319 -0.00001 0.00130 -0.00313 -0.00183 -0.97502 D21 1.16502 -0.00005 0.00154 -0.00407 -0.00253 1.16249 D22 -2.99142 -0.00009 0.00117 -0.00364 -0.00246 -2.99389 D23 1.04439 -0.00013 0.00086 -0.00294 -0.00209 1.04230 D24 -3.10059 -0.00016 0.00110 -0.00388 -0.00279 -3.10338 D25 -0.97384 -0.00020 0.00072 -0.00346 -0.00273 -0.97657 D26 -3.11462 0.00004 0.00096 -0.00216 -0.00120 -3.11581 D27 -0.97641 0.00000 0.00120 -0.00310 -0.00190 -0.97831 D28 1.15034 -0.00004 0.00083 -0.00267 -0.00183 1.14851 D29 1.00635 0.00002 -0.00034 -0.00189 -0.00225 1.00410 D30 -2.12261 0.00006 -0.00019 -0.00135 -0.00155 -2.12416 D31 -3.13963 -0.00007 -0.00007 -0.00282 -0.00289 3.14066 D32 0.01460 -0.00002 0.00008 -0.00227 -0.00220 0.01240 D33 -1.02441 -0.00010 0.00001 -0.00284 -0.00282 -1.02724 D34 2.12982 -0.00006 0.00016 -0.00229 -0.00213 2.12769 D35 -0.96083 0.00002 0.00200 -0.00230 -0.00031 -0.96113 D36 -3.07980 -0.00001 0.00232 -0.00242 -0.00009 -3.07989 D37 1.15455 -0.00003 0.00250 -0.00300 -0.00050 1.15405 D38 -3.11687 0.00007 0.00160 -0.00132 0.00027 -3.11660 D39 1.04734 0.00004 0.00192 -0.00144 0.00049 1.04783 D40 -1.00149 0.00002 0.00210 -0.00202 0.00008 -1.00141 D41 1.04735 0.00000 0.00157 -0.00208 -0.00051 1.04684 D42 -1.07162 -0.00004 0.00190 -0.00219 -0.00030 -1.07192 D43 -3.12046 -0.00005 0.00208 -0.00277 -0.00070 -3.12116 D44 -1.16136 0.00004 0.00121 -0.00139 -0.00018 -1.16154 D45 0.97629 0.00000 0.00117 -0.00208 -0.00091 0.97538 D46 2.99520 0.00006 0.00113 -0.00195 -0.00082 2.99438 D47 3.10501 0.00004 0.00106 -0.00198 -0.00092 3.10410 D48 -1.04052 0.00000 0.00102 -0.00267 -0.00164 -1.04217 D49 0.97838 0.00005 0.00099 -0.00254 -0.00155 0.97683 D50 0.97972 0.00000 0.00124 -0.00211 -0.00087 0.97885 D51 3.11737 -0.00004 0.00120 -0.00279 -0.00159 3.11577 D52 -1.14691 0.00002 0.00117 -0.00266 -0.00150 -1.14842 D53 -0.00021 -0.00004 -0.00252 0.00368 0.00116 0.00094 D54 2.10696 0.00005 -0.00299 0.00442 0.00142 2.10838 D55 -2.10165 -0.00003 -0.00292 0.00350 0.00059 -2.10106 D56 -2.10675 -0.00013 -0.00294 0.00246 -0.00048 -2.10723 D57 0.00043 -0.00004 -0.00341 0.00320 -0.00022 0.00021 D58 2.07500 -0.00012 -0.00334 0.00228 -0.00105 2.07395 D59 2.10093 0.00003 -0.00307 0.00429 0.00121 2.10214 D60 -2.07509 0.00012 -0.00354 0.00502 0.00148 -2.07361 D61 -0.00051 0.00004 -0.00346 0.00411 0.00064 0.00013 D62 -0.00228 0.00000 -0.00175 0.00403 0.00228 0.00000 D63 -2.12538 0.00014 -0.00184 0.00551 0.00368 -2.12170 D64 2.11414 0.00007 -0.00181 0.00460 0.00279 2.11693 D65 2.11921 -0.00007 -0.00201 0.00323 0.00122 2.12042 D66 -0.00389 0.00007 -0.00210 0.00471 0.00261 -0.00127 D67 -2.04756 0.00000 -0.00207 0.00379 0.00173 -2.04583 D68 -2.11822 -0.00016 -0.00173 0.00268 0.00095 -2.11727 D69 2.04187 -0.00002 -0.00181 0.00416 0.00234 2.04422 D70 -0.00180 -0.00009 -0.00179 0.00324 0.00145 -0.00035 D71 -2.08285 0.00008 0.00062 -0.00558 -0.00495 -2.08780 D72 1.07773 0.00008 0.00230 -0.00575 -0.00344 1.07429 D73 2.06620 0.00001 0.00073 -0.00616 -0.00543 2.06077 D74 -1.05640 0.00001 0.00241 -0.00633 -0.00392 -1.06033 D75 -0.00740 -0.00004 0.00043 -0.00579 -0.00536 -0.01275 D76 -3.13000 -0.00004 0.00211 -0.00596 -0.00385 -3.13385 D77 2.08499 0.00019 0.00306 0.00010 0.00314 2.08813 D78 -1.06453 -0.00018 0.00195 -0.01180 -0.00987 -1.07440 D79 0.01054 0.00020 0.00268 0.00014 0.00282 0.01335 D80 -3.13899 -0.00018 0.00157 -0.01176 -0.01019 3.13401 D81 -2.06209 0.00009 0.00261 -0.00032 0.00229 -2.05980 D82 1.07157 -0.00029 0.00150 -0.01222 -0.01072 1.06085 D83 -0.01572 -0.00023 -0.00252 -0.00385 -0.00638 -0.02209 D84 3.13229 0.00007 -0.00163 0.00577 0.00413 3.13643 D85 0.01444 0.00017 0.00126 0.00614 0.00741 0.02185 D86 3.14070 0.00017 -0.00010 0.00628 0.00619 -3.13630 Item Value Threshold Converged? Maximum Force 0.001096 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.018063 0.001800 NO RMS Displacement 0.003005 0.001200 NO Predicted change in Energy=-1.571602D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.234276 -1.039934 0.451778 2 6 0 -0.961046 -1.337404 -0.291838 3 6 0 -1.258449 1.142837 0.347102 4 6 0 -2.388826 0.252572 0.785783 5 1 0 -2.938542 -1.848564 0.664247 6 1 0 -3.242264 0.683136 1.316052 7 6 0 -0.949385 -0.463134 -1.553899 8 1 0 0.018266 -0.612138 -2.099580 9 1 0 -1.775619 -0.791587 -2.233475 10 6 0 -1.126080 1.003720 -1.176090 11 1 0 -0.249148 1.606052 -1.528390 12 1 0 -2.042361 1.423158 -1.662835 13 1 0 -1.414658 2.211310 0.637489 14 1 0 -0.859305 -2.419299 -0.555398 15 6 0 0.016259 0.591386 1.003884 16 1 0 -0.045365 0.720444 2.115686 17 6 0 0.194934 -0.898928 0.619943 18 1 0 0.228447 -1.552211 1.530139 19 6 0 1.541372 -0.944066 -0.064753 20 6 0 1.277876 1.254637 0.502206 21 8 0 2.133820 0.322112 -0.092302 22 8 0 1.686838 2.403447 0.531830 23 8 0 2.195602 -1.845019 -0.563347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504184 0.000000 3 C 2.393258 2.578427 0.000000 4 C 1.343881 2.393292 1.504249 0.000000 5 H 1.093168 2.255188 3.445544 2.175254 0.000000 6 H 2.175311 3.445554 2.255152 1.093127 2.631843 7 C 2.450793 1.535344 2.507682 2.838721 3.285777 8 H 3.430217 2.180136 3.270503 3.855792 4.232045 9 H 2.735439 2.175178 3.266319 3.253031 3.296420 10 C 2.838059 2.507987 1.535249 2.451060 3.848037 11 H 3.855262 3.271053 2.179617 3.430092 4.896414 12 H 3.251960 3.266432 2.175533 2.736062 4.113711 13 H 3.358102 3.696320 1.118195 2.192635 4.336533 14 H 2.192624 1.118174 3.696301 3.358139 2.477196 15 C 2.833890 2.520764 1.536339 2.438605 3.847019 16 H 3.264789 3.296874 2.185835 2.734841 4.132427 17 C 2.439103 1.536195 2.521025 2.833597 3.274515 18 H 2.736840 2.186466 3.297532 3.265184 3.296576 19 C 3.812023 2.543301 3.516218 4.195451 4.628087 20 C 4.195570 3.515957 2.543521 3.811726 5.237776 21 O 4.607761 3.517386 3.517691 4.607624 5.568937 22 O 5.219044 4.656574 3.209046 4.615387 6.284208 23 O 4.615459 3.208709 4.656894 5.218910 5.278867 6 7 8 9 10 6 H 0.000000 7 C 3.848096 0.000000 8 H 4.896461 1.120856 0.000000 9 H 4.114000 1.119092 1.807804 0.000000 10 C 3.285084 1.525000 2.184802 2.182451 0.000000 11 H 4.231001 2.184609 2.306108 2.928469 1.120682 12 H 3.295628 2.182788 2.929055 2.302581 1.119116 13 H 2.477076 3.488741 4.185293 4.170146 2.197867 14 H 4.336580 2.198113 2.533863 2.510980 3.489053 15 C 3.274727 2.930313 3.328657 3.950181 2.495444 16 H 3.295598 3.960299 4.421345 4.918863 3.476201 17 C 3.847314 2.494989 2.740304 3.469380 2.931020 18 H 4.133817 3.476301 3.755366 4.331238 3.961212 19 C 5.238090 2.941551 2.563308 3.965985 3.484859 20 C 4.628242 3.484107 3.441040 4.582010 2.942557 21 O 5.569208 3.501290 3.062280 4.594417 3.502304 22 O 5.279254 4.417831 4.336151 5.462945 3.576133 23 O 6.284432 3.575156 2.936120 4.435047 4.418635 11 12 13 14 15 11 H 0.000000 12 H 1.807523 0.000000 13 H 2.532940 2.511311 0.000000 14 H 4.185983 4.170194 4.813932 0.000000 15 C 2.740875 3.470036 2.192241 3.501742 0.000000 16 H 3.755678 4.331168 2.506534 4.201806 1.120963 17 C 3.329785 3.950778 3.502096 2.191888 1.549313 18 H 4.422366 4.919804 4.202465 2.506892 2.217426 19 C 3.442571 4.582659 4.380372 2.860122 2.413621 20 C 2.564881 3.967339 2.860641 4.379940 1.511046 21 O 3.064210 4.595581 4.085751 4.085167 2.399624 22 O 2.937412 4.436715 3.109238 5.560916 2.509429 23 O 4.337971 5.463533 5.561456 3.108427 3.625164 16 17 18 19 20 16 H 0.000000 17 C 2.217511 0.000000 18 H 2.362795 1.120874 0.000000 19 C 3.169013 1.511205 2.153438 0.000000 20 C 2.153983 2.413393 3.168018 2.285862 0.000000 21 O 3.127735 2.399481 3.126636 1.398199 1.398457 22 O 2.888187 3.624806 4.332523 3.403368 1.219792 23 O 4.333676 2.509569 2.887580 1.219970 3.403746 21 22 23 21 O 0.000000 22 O 2.218397 0.000000 23 O 2.218593 4.416754 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 2.343441 -0.672335 -0.659109 2 6 0 1.122719 -1.289361 -0.033263 3 6 0 1.123408 1.289067 -0.032924 4 6 0 2.343357 0.671546 -0.659946 5 1 0 3.133631 -1.316449 -1.053740 6 1 0 3.134487 1.315394 -1.053011 7 6 0 1.026286 -0.762634 1.405674 8 1 0 0.089387 -1.152608 1.881553 9 1 0 1.893558 -1.151989 1.996105 10 6 0 1.027495 0.762365 1.405956 11 1 0 0.091430 1.153499 1.882115 12 1 0 1.895339 1.150592 1.996335 13 1 0 1.151411 2.406823 -0.046980 14 1 0 1.150022 -2.407109 -0.047629 15 6 0 -0.087358 0.774767 -0.826574 16 1 0 -0.055285 1.181654 -1.870591 17 6 0 -0.087745 -0.774546 -0.826760 18 1 0 -0.057207 -1.181140 -1.870842 19 6 0 -1.411084 -1.142666 -0.196677 20 6 0 -1.410626 1.143196 -0.196908 21 8 0 -2.145436 0.000288 0.133996 22 8 0 -1.949909 2.208541 0.052305 23 8 0 -1.950420 -2.208212 0.052432 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2964383 0.9032032 0.6744906 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 475.3894141213 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001159 -0.000426 0.001273 Ang= 0.20 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=2.15D-04 Max=1.64D-03 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.26D-05 Max=2.19D-04 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.67D-06 Max=2.95D-05 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.76D-07 Max=9.44D-06 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.19D-07 Max=1.79D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.72D-08 Max=3.28D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.93D-09 Max=4.42D-08 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=7.03D-10 Max=5.47D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 7 iterations. Accept linear search using points 1 and 2. Minimum is close to point 2 DX= -4.53D-05 DF= -2.51D-13 DXR= 4.53D-05 DFR= 2.05D-09 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=1.50D-07 Max=1.05D-06 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.76D-08 Max=4.58D-07 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.59D-09 Max=4.99D-08 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.31D-09 Max=1.43D-08 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.08D-10 Max=1.83D-09 NDo= 1 LinEq1: Iter= 5 NonCon= 0 RMS=3.80D-11 Max=3.31D-10 NDo= 1 Linear equations converged to 5.738D-11 5.738D-10 after 5 iterations. SCF Done: E(RAM1) = -0.159907980779 a.u. after 3 cycles Convg = 0.6397D-08 15 Fock formations. S**2 = 0.0000 -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 0.000079629 -0.000297945 0.000253755 2 6 0.000124682 -0.000078050 -0.000191695 3 6 0.000090189 0.000151534 0.000026010 4 6 -0.000154347 0.000246030 -0.000092143 5 1 -0.000013200 0.000001184 -0.000089891 6 1 0.000013919 0.000016540 0.000035914 7 6 0.000077572 -0.000276183 -0.000016055 8 1 -0.000111702 -0.000050310 0.000049778 9 1 -0.000006567 -0.000068279 -0.000047102 10 6 0.000087128 0.000171345 0.000204994 11 1 -0.000014996 0.000057468 0.000000343 12 1 -0.000028833 0.000030339 0.000037096 13 1 0.000027855 -0.000032454 0.000007298 14 1 -0.000003882 0.000020136 -0.000009441 15 6 -0.000054508 0.000074647 -0.000184975 16 1 0.000045660 0.000036883 -0.000032935 17 6 0.000036385 0.000064379 -0.000211211 18 1 -0.000045200 -0.000051240 -0.000014894 19 6 0.000009377 -0.000271479 0.000130401 20 6 -0.000034170 -0.000139744 0.000145875 21 8 0.000053098 0.000086869 -0.000038427 22 8 -0.000028660 0.000241867 0.000013363 23 8 -0.000149426 0.000066463 0.000023941 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297945 RMS 0.000113008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349597 RMS 0.000059492 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 7 8 9 10 11 DE= -1.43D-05 DEPred=-1.57D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 1.0091D+00 8.8054D-02 Trust test= 9.07D-01 RLast= 2.94D-02 DXMaxT set to 6.00D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00243 0.00543 0.00721 0.00880 0.01117 Eigenvalues --- 0.01673 0.02035 0.02067 0.02808 0.03076 Eigenvalues --- 0.03293 0.03886 0.04411 0.04497 0.04771 Eigenvalues --- 0.04934 0.05042 0.05112 0.05202 0.05577 Eigenvalues --- 0.05629 0.06369 0.07512 0.07865 0.08032 Eigenvalues --- 0.08183 0.08680 0.08930 0.09369 0.10591 Eigenvalues --- 0.12343 0.15699 0.15995 0.16214 0.19034 Eigenvalues --- 0.21011 0.22761 0.24587 0.24951 0.25633 Eigenvalues --- 0.25977 0.26586 0.27018 0.27864 0.29161 Eigenvalues --- 0.29985 0.31240 0.35197 0.36652 0.36912 Eigenvalues --- 0.37124 0.37205 0.37223 0.37230 0.37231 Eigenvalues --- 0.37240 0.37253 0.37436 0.40172 0.48342 Eigenvalues --- 0.53681 0.81343 1.05680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.12037873D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88471 0.15808 -0.01785 -0.02494 Iteration 1 RMS(Cart)= 0.00055804 RMS(Int)= 0.00000486 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84250 0.00007 0.00004 0.00027 0.00031 2.84281 R2 2.53957 0.00027 0.00019 0.00031 0.00050 2.54007 R3 2.06579 -0.00001 0.00000 -0.00009 -0.00008 2.06570 R4 2.90138 -0.00013 -0.00027 -0.00003 -0.00029 2.90109 R5 2.11304 -0.00002 -0.00004 -0.00007 -0.00011 2.11294 R6 2.90299 -0.00005 -0.00027 -0.00008 -0.00036 2.90263 R7 2.84262 0.00005 0.00008 0.00017 0.00025 2.84287 R8 2.90120 -0.00011 -0.00008 -0.00035 -0.00042 2.90078 R9 2.11308 -0.00003 0.00000 -0.00017 -0.00016 2.11292 R10 2.90326 -0.00011 -0.00023 -0.00005 -0.00028 2.90298 R11 2.06571 0.00001 0.00001 -0.00004 -0.00003 2.06568 R12 2.11811 -0.00011 -0.00006 -0.00033 -0.00039 2.11772 R13 2.11478 0.00005 -0.00009 0.00020 0.00012 2.11489 R14 2.88183 0.00035 0.00027 0.00068 0.00095 2.88278 R15 2.11778 0.00002 -0.00002 -0.00001 -0.00002 2.11776 R16 2.11482 0.00002 -0.00006 0.00003 -0.00003 2.11479 R17 2.11831 -0.00003 -0.00013 0.00001 -0.00011 2.11820 R18 2.92778 0.00015 -0.00003 0.00003 -0.00001 2.92777 R19 2.85546 -0.00009 -0.00013 -0.00023 -0.00035 2.85511 R20 2.11815 0.00002 -0.00012 0.00015 0.00003 2.11818 R21 2.85576 -0.00015 -0.00022 -0.00018 -0.00041 2.85535 R22 2.64221 0.00018 0.00005 0.00041 0.00047 2.64268 R23 2.30541 -0.00014 -0.00012 -0.00003 -0.00014 2.30527 R24 2.64270 0.00007 0.00008 0.00009 0.00017 2.64287 R25 2.30507 0.00022 0.00001 0.00020 0.00021 2.30528 A1 1.99371 -0.00001 0.00002 -0.00003 -0.00002 1.99369 A2 2.08877 -0.00003 0.00004 -0.00018 -0.00014 2.08863 A3 2.20067 0.00004 -0.00006 0.00019 0.00012 2.20079 A4 1.87569 0.00004 -0.00023 0.00033 0.00010 1.87579 A5 1.96588 -0.00001 0.00010 0.00003 0.00013 1.96602 A6 1.86198 -0.00005 0.00015 -0.00084 -0.00069 1.86129 A7 1.93533 -0.00001 -0.00005 0.00016 0.00011 1.93544 A8 1.89615 -0.00001 -0.00005 0.00029 0.00024 1.89638 A9 1.92581 0.00004 0.00008 0.00001 0.00009 1.92590 A10 1.87601 -0.00001 0.00017 -0.00042 -0.00025 1.87576 A11 1.96579 -0.00001 0.00011 0.00006 0.00017 1.96597 A12 1.86125 0.00001 -0.00016 0.00023 0.00006 1.86131 A13 1.93508 0.00003 0.00003 0.00014 0.00016 1.93525 A14 1.89661 -0.00002 -0.00020 0.00001 -0.00019 1.89642 A15 1.92609 0.00000 0.00004 -0.00002 0.00001 1.92611 A16 1.99359 -0.00001 0.00003 0.00011 0.00014 1.99373 A17 2.20083 0.00002 -0.00005 0.00005 0.00000 2.20084 A18 2.08868 -0.00002 0.00003 -0.00015 -0.00012 2.08856 A19 1.90821 -0.00002 -0.00007 -0.00031 -0.00037 1.90784 A20 1.90332 -0.00001 -0.00030 0.00033 0.00004 1.90336 A21 1.92111 -0.00004 -0.00002 -0.00005 -0.00008 1.92103 A22 1.87836 -0.00003 0.00006 -0.00034 -0.00028 1.87808 A23 1.92678 0.00003 0.00024 0.00009 0.00033 1.92711 A24 1.92539 0.00006 0.00008 0.00027 0.00035 1.92574 A25 1.92085 0.00004 0.00012 0.00010 0.00020 1.92105 A26 1.90780 -0.00002 -0.00026 0.00040 0.00014 1.90794 A27 1.90389 -0.00005 -0.00003 -0.00062 -0.00065 1.90323 A28 1.92669 0.00002 -0.00004 0.00050 0.00047 1.92716 A29 1.92582 0.00001 0.00020 -0.00024 -0.00004 1.92578 A30 1.87812 0.00000 0.00002 -0.00015 -0.00013 1.87799 A31 1.91460 -0.00001 -0.00006 -0.00003 -0.00010 1.91450 A32 1.91242 0.00001 -0.00002 0.00009 0.00006 1.91248 A33 1.97497 0.00000 -0.00015 0.00040 0.00026 1.97523 A34 1.94215 0.00001 0.00009 0.00010 0.00020 1.94235 A35 1.90145 -0.00005 0.00008 -0.00068 -0.00060 1.90084 A36 1.81693 0.00004 0.00007 0.00013 0.00020 1.81713 A37 1.91226 0.00005 0.00023 0.00017 0.00040 1.91266 A38 1.91571 -0.00006 0.00005 -0.00096 -0.00092 1.91479 A39 1.97470 0.00000 -0.00014 0.00061 0.00049 1.97518 A40 1.94212 0.00001 0.00002 0.00004 0.00006 1.94219 A41 1.81704 -0.00001 -0.00005 0.00011 0.00005 1.81709 A42 1.90061 0.00000 -0.00011 0.00010 -0.00002 1.90060 A43 1.93842 0.00000 0.00015 -0.00022 -0.00009 1.93834 A44 2.32544 -0.00008 -0.00022 -0.00011 -0.00033 2.32511 A45 2.01916 0.00008 0.00010 0.00033 0.00043 2.01959 A46 1.93851 -0.00003 0.00002 -0.00014 -0.00014 1.93836 A47 2.32575 -0.00010 -0.00004 -0.00041 -0.00047 2.32528 A48 2.01877 0.00013 0.00010 0.00055 0.00062 2.01939 A49 1.91361 -0.00001 -0.00014 0.00012 -0.00002 1.91359 D1 -1.00585 0.00003 0.00017 0.00101 0.00118 -1.00467 D2 3.14064 0.00002 0.00033 0.00056 0.00089 3.14152 D3 1.02516 0.00001 0.00007 0.00109 0.00116 1.02632 D4 2.12656 -0.00003 -0.00045 -0.00171 -0.00215 2.12441 D5 -0.01014 -0.00003 -0.00029 -0.00216 -0.00244 -0.01259 D6 -2.12562 -0.00005 -0.00054 -0.00163 -0.00217 -2.12779 D7 0.00154 -0.00007 -0.00067 -0.00119 -0.00186 -0.00031 D8 3.12880 -0.00002 -0.00060 0.00040 -0.00020 3.12860 D9 -3.13017 0.00000 -0.00001 0.00173 0.00172 -3.12845 D10 -0.00291 0.00005 0.00006 0.00332 0.00338 0.00047 D11 3.07936 0.00002 0.00142 -0.00075 0.00066 3.08002 D12 -1.15439 -0.00004 0.00128 -0.00115 0.00013 -1.15425 D13 0.96007 0.00001 0.00118 -0.00064 0.00054 0.96061 D14 -1.04832 0.00002 0.00136 -0.00039 0.00096 -1.04735 D15 1.00112 -0.00003 0.00123 -0.00079 0.00043 1.00156 D16 3.11558 0.00002 0.00112 -0.00028 0.00084 3.11642 D17 1.07093 0.00006 0.00139 -0.00009 0.00130 1.07223 D18 3.12037 0.00001 0.00125 -0.00049 0.00077 3.12115 D19 -1.04836 0.00006 0.00115 0.00003 0.00118 -1.04718 D20 -0.97502 -0.00002 0.00103 -0.00116 -0.00013 -0.97515 D21 1.16249 0.00000 0.00124 -0.00162 -0.00038 1.16211 D22 -2.99389 -0.00004 0.00104 -0.00178 -0.00073 -2.99462 D23 1.04230 0.00000 0.00082 -0.00106 -0.00025 1.04205 D24 -3.10338 0.00001 0.00102 -0.00153 -0.00051 -3.10389 D25 -0.97657 -0.00003 0.00082 -0.00168 -0.00086 -0.97742 D26 -3.11581 0.00000 0.00077 -0.00067 0.00010 -3.11572 D27 -0.97831 0.00002 0.00097 -0.00113 -0.00016 -0.97846 D28 1.14851 -0.00003 0.00077 -0.00128 -0.00051 1.14800 D29 1.00410 0.00002 0.00011 0.00095 0.00106 1.00516 D30 -2.12416 -0.00003 0.00004 -0.00052 -0.00049 -2.12465 D31 3.14066 0.00004 0.00033 0.00087 0.00120 -3.14132 D32 0.01240 0.00000 0.00027 -0.00061 -0.00034 0.01206 D33 -1.02724 0.00004 0.00034 0.00103 0.00137 -1.02587 D34 2.12769 0.00000 0.00027 -0.00045 -0.00018 2.12751 D35 -0.96113 0.00001 0.00123 -0.00057 0.00066 -0.96047 D36 -3.07989 -0.00002 0.00137 -0.00151 -0.00013 -3.08002 D37 1.15405 0.00002 0.00152 -0.00120 0.00032 1.15437 D38 -3.11660 0.00001 0.00096 -0.00045 0.00051 -3.11609 D39 1.04783 -0.00003 0.00110 -0.00139 -0.00029 1.04754 D40 -1.00141 0.00001 0.00125 -0.00108 0.00017 -1.00124 D41 1.04684 0.00000 0.00103 -0.00051 0.00051 1.04735 D42 -1.07192 -0.00003 0.00117 -0.00145 -0.00028 -1.07221 D43 -3.12116 0.00001 0.00132 -0.00115 0.00017 -3.12099 D44 -1.16154 -0.00001 0.00081 -0.00119 -0.00038 -1.16192 D45 0.97538 0.00000 0.00087 -0.00102 -0.00015 0.97523 D46 2.99438 0.00006 0.00086 -0.00057 0.00029 2.99467 D47 3.10410 0.00000 0.00079 -0.00082 -0.00002 3.10407 D48 -1.04217 0.00002 0.00086 -0.00066 0.00020 -1.04196 D49 0.97683 0.00007 0.00085 -0.00020 0.00064 0.97747 D50 0.97885 -0.00001 0.00087 -0.00099 -0.00011 0.97873 D51 3.11577 0.00000 0.00093 -0.00082 0.00011 3.11588 D52 -1.14842 0.00006 0.00092 -0.00037 0.00055 -1.14786 D53 0.00094 -0.00002 -0.00169 0.00061 -0.00108 -0.00014 D54 2.10838 -0.00001 -0.00197 0.00150 -0.00048 2.10790 D55 -2.10106 0.00001 -0.00185 0.00148 -0.00037 -2.10144 D56 -2.10723 0.00001 -0.00175 0.00097 -0.00078 -2.10801 D57 0.00021 0.00002 -0.00203 0.00185 -0.00017 0.00003 D58 2.07395 0.00004 -0.00191 0.00183 -0.00007 2.07388 D59 2.10214 -0.00002 -0.00203 0.00117 -0.00086 2.10127 D60 -2.07361 -0.00001 -0.00231 0.00205 -0.00026 -2.07387 D61 0.00013 0.00001 -0.00219 0.00203 -0.00015 -0.00002 D62 0.00000 0.00001 -0.00139 0.00125 -0.00014 -0.00014 D63 -2.12170 0.00003 -0.00161 0.00231 0.00070 -2.12100 D64 2.11693 0.00003 -0.00146 0.00212 0.00066 2.11759 D65 2.12042 0.00000 -0.00142 0.00133 -0.00009 2.12034 D66 -0.00127 0.00003 -0.00165 0.00240 0.00075 -0.00052 D67 -2.04583 0.00003 -0.00149 0.00220 0.00071 -2.04512 D68 -2.11727 -0.00002 -0.00124 0.00066 -0.00059 -2.11786 D69 2.04422 0.00001 -0.00147 0.00172 0.00025 2.04447 D70 -0.00035 0.00001 -0.00132 0.00153 0.00021 -0.00013 D71 -2.08780 -0.00003 0.00121 -0.00193 -0.00072 -2.08852 D72 1.07429 -0.00005 0.00114 -0.00256 -0.00141 1.07287 D73 2.06077 0.00002 0.00134 -0.00167 -0.00033 2.06044 D74 -1.06033 0.00000 0.00127 -0.00230 -0.00103 -1.06136 D75 -0.01275 0.00000 0.00116 -0.00154 -0.00038 -0.01313 D76 -3.13385 -0.00002 0.00109 -0.00217 -0.00108 -3.13493 D77 2.08813 0.00004 0.00131 -0.00053 0.00077 2.08891 D78 -1.07440 0.00008 0.00201 -0.00046 0.00154 -1.07286 D79 0.01335 -0.00002 0.00113 -0.00112 0.00001 0.01336 D80 3.13401 0.00001 0.00183 -0.00106 0.00077 3.13478 D81 -2.05980 -0.00003 0.00119 -0.00127 -0.00008 -2.05988 D82 1.06085 0.00000 0.00189 -0.00121 0.00068 1.06153 D83 -0.02209 0.00002 -0.00044 0.00019 -0.00025 -0.02235 D84 3.13643 0.00000 -0.00100 0.00014 -0.00086 3.13556 D85 0.02185 -0.00002 -0.00049 0.00089 0.00040 0.02225 D86 -3.13630 0.00000 -0.00043 0.00138 0.00095 -3.13535 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-1.545126D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233611 -1.040288 0.452494 2 6 0 -0.960736 -1.337653 -0.292106 3 6 0 -1.258203 1.143109 0.346999 4 6 0 -2.388757 0.252705 0.785398 5 1 0 -2.938463 -1.848699 0.663621 6 1 0 -3.242055 0.683251 1.315875 7 6 0 -0.949936 -0.463541 -1.554095 8 1 0 0.017033 -0.613282 -2.100356 9 1 0 -1.776704 -0.791979 -2.233129 10 6 0 -1.125778 1.003854 -1.175949 11 1 0 -0.248952 1.606209 -1.528429 12 1 0 -2.042149 1.423705 -1.662132 13 1 0 -1.414264 2.211500 0.637434 14 1 0 -0.858792 -2.419508 -0.555516 15 6 0 0.016366 0.591517 1.003586 16 1 0 -0.045198 0.720660 2.115321 17 6 0 0.195000 -0.898750 0.619461 18 1 0 0.227798 -1.552291 1.529518 19 6 0 1.541648 -0.944068 -0.064325 20 6 0 1.278025 1.254869 0.502704 21 8 0 2.134414 0.322249 -0.091227 22 8 0 1.686059 2.404129 0.532244 23 8 0 2.195343 -1.845172 -0.563161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504349 0.000000 3 C 2.393694 2.578977 0.000000 4 C 1.344145 2.393637 1.504382 0.000000 5 H 1.093124 2.255213 3.445930 2.175524 0.000000 6 H 2.175539 3.445877 2.255184 1.093112 2.632181 7 C 2.450889 1.535189 2.508089 2.838387 3.284991 8 H 3.429982 2.179567 3.271190 3.855558 4.230931 9 H 2.735506 2.175117 3.266568 3.252303 3.295072 10 C 2.838598 2.508201 1.535024 2.450759 3.847974 11 H 3.855759 3.271308 2.179515 3.429947 4.896422 12 H 3.252624 3.266730 2.174837 2.735285 4.113531 13 H 3.358520 3.696785 1.118109 2.192809 4.336944 14 H 2.192820 1.118118 3.696796 3.358506 2.477326 15 C 2.833529 2.520960 1.536192 2.438650 3.847238 16 H 3.264212 3.297054 2.185590 2.734949 4.132798 17 C 2.438454 1.536006 2.520957 2.833581 3.274590 18 H 2.735080 2.185634 3.297231 3.264672 3.295883 19 C 3.811685 2.543368 3.516342 4.195519 4.628137 20 C 4.195456 3.516382 2.543460 3.811763 5.238015 21 O 4.607796 3.517894 3.517912 4.607861 5.569281 22 O 5.218638 4.656824 3.208297 4.614849 6.284108 23 O 4.614653 3.208095 4.656736 5.218588 5.278348 6 7 8 9 10 6 H 0.000000 7 C 3.847813 0.000000 8 H 4.896252 1.120648 0.000000 9 H 4.113269 1.119154 1.807499 0.000000 10 C 3.284905 1.525504 2.185332 2.183197 0.000000 11 H 4.230908 2.185384 2.307377 2.929494 1.120669 12 H 3.294931 2.183185 2.929434 2.303422 1.119100 13 H 2.477226 3.489160 4.186107 4.170417 2.197724 14 H 4.336952 2.198016 2.532992 2.511134 3.489359 15 C 3.274637 2.930634 3.329564 3.950377 2.494972 16 H 3.295513 3.960491 4.422126 4.918862 3.475674 17 C 3.847215 2.494921 2.740542 3.469335 2.930504 18 H 4.133179 3.475788 3.755282 4.330544 3.960505 19 C 5.238027 2.942501 2.565014 3.967153 3.485007 20 C 4.628079 3.485278 3.443256 4.583202 2.942644 21 O 5.569262 3.502950 3.065147 4.596313 3.502865 22 O 5.278428 4.418688 4.338318 5.463801 3.575629 23 O 6.284026 3.575420 2.936930 4.435669 4.418405 11 12 13 14 15 11 H 0.000000 12 H 1.807413 0.000000 13 H 2.532843 2.510551 0.000000 14 H 4.186271 4.170757 4.814344 0.000000 15 C 2.740637 3.469305 2.192057 3.501852 0.000000 16 H 3.755346 4.330270 2.506211 4.201899 1.120903 17 C 3.329467 3.950228 3.501958 2.191747 1.549309 18 H 4.422043 4.918927 4.202179 2.506015 2.217481 19 C 3.442929 4.582896 4.380353 2.860124 2.413491 20 C 2.565268 3.967188 2.860369 4.380281 1.510861 21 O 3.065051 4.596154 4.085747 4.085595 2.399427 22 O 2.937230 4.435770 3.108081 5.561202 2.509103 23 O 4.338012 5.463482 5.561229 3.107678 3.624926 16 17 18 19 20 16 H 0.000000 17 C 2.217606 0.000000 18 H 2.363048 1.120890 0.000000 19 C 3.168636 1.510986 2.153247 0.000000 20 C 2.153330 2.413431 3.168197 2.286119 0.000000 21 O 3.127026 2.399426 3.126644 1.398447 1.398548 22 O 2.887464 3.624897 4.332937 3.403994 1.219903 23 O 4.333333 2.509120 2.887268 1.219894 3.404085 21 22 23 21 O 0.000000 22 O 2.219001 0.000000 23 O 2.219042 4.417674 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 2.342928 -0.671974 -0.660287 2 6 0 1.122867 -1.289457 -0.033203 3 6 0 1.122819 1.289520 -0.032877 4 6 0 2.343008 0.672170 -0.659919 5 1 0 3.133793 -1.315915 -1.053724 6 1 0 3.133731 1.316266 -1.053354 7 6 0 1.027458 -0.762800 1.405663 8 1 0 0.091543 -1.153821 1.882126 9 1 0 1.895488 -1.151701 1.995396 10 6 0 1.027316 0.762704 1.405748 11 1 0 0.091344 1.153556 1.882288 12 1 0 1.895207 1.151721 1.995507 13 1 0 1.150359 2.407200 -0.047001 14 1 0 1.150281 -2.407144 -0.047720 15 6 0 -0.087810 0.774710 -0.826120 16 1 0 -0.056142 1.181671 -1.870056 17 6 0 -0.087715 -0.774599 -0.826126 18 1 0 -0.056538 -1.181378 -1.870135 19 6 0 -1.411015 -1.143073 -0.196696 20 6 0 -1.411116 1.143046 -0.196920 21 8 0 -2.145966 -0.000076 0.133541 22 8 0 -1.949780 2.208754 0.052620 23 8 0 -1.949441 -2.208920 0.052725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961328 0.9033180 0.6744377 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 475.3808828203 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: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\regioDA\psrwexoopt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000074 -0.000108 Ang= -0.02 deg. Keep J ints in memory in canonical form, NReq=916568. LinEq1: Iter= 0 NonCon= 1 RMS=3.64D-05 Max=2.22D-04 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.10D-06 Max=3.18D-05 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=6.48D-07 Max=4.22D-06 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.06D-07 Max=9.08D-07 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=2.72D-08 Max=2.14D-07 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.59D-09 Max=5.68D-08 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.35D-09 Max=9.39D-09 NDo= 1 Linear equations converged to 4.363D-09 4.363D-08 after 6 iterations. Minimum is close to point 2 DX= 2.18D-05 DF= -1.58D-15 DXR= 2.18D-05 DFR= 4.74D-10 which will be used. LinEq1: Iter= 0 NonCon= 1 RMS=2.19D-08 Max=1.59D-07 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=5.41D-09 Max=4.46D-08 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.17D-09 Max=9.94D-09 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.00D-10 Max=2.70D-09 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.90D-11 Max=4.19D-10 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=9.65D-12 Max=8.49D-11 NDo= 1 LinEq1: Iter= 6 NonCon= 0 RMS=1.32D-12 Max=1.13D-11 NDo= 1 Linear equations converged to 6.989D-12 6.989D-11 after 6 iterations. SCF Done: E(RAM1) = -0.159909261575 a.u. after 3 cycles Convg = 0.5462D-09 16 Fock formations. S**2 = 0.0000 -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 -0.000050961 0.000116106 -0.000031530 2 6 -0.000049506 0.000038079 -0.000021792 3 6 0.000001571 -0.000057846 0.000046514 4 6 0.000040754 -0.000093651 -0.000003795 5 1 0.000012708 -0.000011794 0.000011883 6 1 -0.000006144 0.000009318 0.000004543 7 6 -0.000015636 0.000029296 0.000058636 8 1 0.000003828 0.000007579 -0.000014369 9 1 -0.000002775 0.000005299 -0.000001353 10 6 0.000028516 -0.000078849 -0.000037352 11 1 0.000004627 -0.000011531 -0.000010769 12 1 -0.000035804 0.000004268 -0.000037753 13 1 0.000001179 0.000014610 0.000022382 14 1 -0.000013788 -0.000012032 -0.000016982 15 6 -0.000098836 0.000007206 -0.000061892 16 1 0.000016675 -0.000003682 0.000040205 17 6 0.000068432 0.000046930 -0.000029210 18 1 -0.000001164 -0.000031115 0.000041569 19 6 0.000009954 0.000000597 0.000081608 20 6 0.000096482 -0.000008404 -0.000005627 21 8 0.000004848 0.000038416 -0.000000963 22 8 -0.000009903 -0.000056376 -0.000018314 23 8 -0.000005057 0.000047574 -0.000015640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116106 RMS 0.000039088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094356 RMS 0.000020880 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -1.28D-06 DEPred=-1.55D-06 R= 8.29D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-03 DXNew= 1.0091D+00 2.6139D-02 Trust test= 8.29D-01 RLast= 8.71D-03 DXMaxT set to 6.00D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00242 0.00543 0.00697 0.00889 0.01123 Eigenvalues --- 0.01676 0.02036 0.02204 0.02791 0.03106 Eigenvalues --- 0.03319 0.03888 0.04409 0.04483 0.04767 Eigenvalues --- 0.04902 0.05026 0.05066 0.05237 0.05563 Eigenvalues --- 0.05588 0.06311 0.07511 0.07915 0.08062 Eigenvalues --- 0.08171 0.08638 0.08854 0.09379 0.10580 Eigenvalues --- 0.12341 0.15653 0.15994 0.16106 0.19040 Eigenvalues --- 0.21218 0.23165 0.24648 0.24884 0.25590 Eigenvalues --- 0.26136 0.26562 0.27431 0.27822 0.29449 Eigenvalues --- 0.30912 0.31158 0.34883 0.36518 0.36865 Eigenvalues --- 0.37155 0.37200 0.37223 0.37230 0.37239 Eigenvalues --- 0.37240 0.37333 0.37487 0.40792 0.49045 Eigenvalues --- 0.56550 0.81936 1.06585 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.18436822D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89320 0.10189 -0.00090 0.00399 0.00182 Iteration 1 RMS(Cart)= 0.00020131 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84281 0.00000 -0.00004 0.00010 0.00005 2.84286 R2 2.54007 -0.00009 -0.00007 -0.00003 -0.00010 2.53997 R3 2.06570 0.00000 0.00001 0.00001 0.00002 2.06572 R4 2.90109 -0.00004 0.00002 -0.00022 -0.00020 2.90089 R5 2.11294 0.00001 0.00001 0.00004 0.00005 2.11299 R6 2.90263 0.00008 0.00008 0.00009 0.00017 2.90280 R7 2.84287 -0.00001 -0.00004 0.00002 -0.00002 2.84285 R8 2.90078 0.00006 0.00007 0.00007 0.00014 2.90092 R9 2.11292 0.00002 0.00002 0.00005 0.00007 2.11299 R10 2.90298 -0.00001 0.00000 -0.00011 -0.00011 2.90287 R11 2.06568 0.00001 0.00001 0.00004 0.00004 2.06572 R12 2.11772 0.00001 0.00005 -0.00003 0.00002 2.11774 R13 2.11489 0.00000 -0.00002 0.00005 0.00003 2.11493 R14 2.88278 -0.00008 -0.00011 -0.00006 -0.00017 2.88261 R15 2.11776 0.00000 0.00000 0.00002 0.00002 2.11778 R16 2.11479 0.00005 0.00001 0.00013 0.00014 2.11493 R17 2.11820 0.00004 0.00001 0.00011 0.00012 2.11831 R18 2.92777 -0.00003 -0.00004 0.00005 0.00001 2.92778 R19 2.85511 0.00006 0.00002 0.00016 0.00018 2.85529 R20 2.11818 0.00005 -0.00001 0.00017 0.00016 2.11833 R21 2.85535 0.00001 0.00002 -0.00004 -0.00002 2.85533 R22 2.64268 -0.00002 -0.00007 0.00010 0.00003 2.64271 R23 2.30527 -0.00003 0.00002 -0.00007 -0.00005 2.30522 R24 2.64287 -0.00007 -0.00004 -0.00005 -0.00009 2.64278 R25 2.30528 -0.00006 -0.00002 -0.00001 -0.00003 2.30525 A1 1.99369 0.00000 0.00000 0.00002 0.00002 1.99371 A2 2.08863 -0.00001 0.00001 -0.00012 -0.00010 2.08853 A3 2.20079 0.00001 -0.00001 0.00010 0.00009 2.20088 A4 1.87579 -0.00001 0.00002 -0.00009 -0.00007 1.87572 A5 1.96602 0.00000 -0.00003 0.00002 -0.00001 1.96600 A6 1.86129 0.00000 0.00006 0.00000 0.00006 1.86135 A7 1.93544 -0.00002 -0.00003 -0.00007 -0.00010 1.93534 A8 1.89638 0.00002 -0.00003 0.00007 0.00005 1.89643 A9 1.92590 0.00000 0.00001 0.00008 0.00009 1.92598 A10 1.87576 -0.00002 0.00000 0.00001 0.00000 1.87577 A11 1.96597 0.00000 -0.00003 0.00001 -0.00002 1.96595 A12 1.86131 0.00001 0.00002 -0.00007 -0.00005 1.86126 A13 1.93525 0.00001 -0.00001 0.00014 0.00013 1.93538 A14 1.89642 0.00002 0.00004 -0.00001 0.00003 1.89645 A15 1.92611 -0.00002 -0.00002 -0.00008 -0.00010 1.92600 A16 1.99373 0.00000 -0.00003 0.00000 -0.00002 1.99370 A17 2.20084 0.00000 0.00001 0.00007 0.00007 2.20091 A18 2.08856 -0.00001 0.00002 -0.00007 -0.00005 2.08851 A19 1.90784 0.00001 0.00003 0.00006 0.00008 1.90792 A20 1.90336 0.00000 0.00001 -0.00006 -0.00005 1.90331 A21 1.92103 0.00001 0.00000 0.00000 0.00001 1.92104 A22 1.87808 0.00000 0.00003 -0.00006 -0.00003 1.87805 A23 1.92711 -0.00001 -0.00005 0.00007 0.00001 1.92712 A24 1.92574 -0.00001 -0.00001 -0.00001 -0.00002 1.92572 A25 1.92105 -0.00001 -0.00004 0.00006 0.00003 1.92108 A26 1.90794 0.00001 0.00001 0.00003 0.00004 1.90798 A27 1.90323 0.00002 0.00006 0.00006 0.00013 1.90336 A28 1.92716 -0.00001 -0.00004 -0.00003 -0.00007 1.92709 A29 1.92578 -0.00001 -0.00001 -0.00010 -0.00011 1.92567 A30 1.87799 0.00000 0.00001 -0.00003 -0.00002 1.87797 A31 1.91450 -0.00001 0.00002 0.00001 0.00003 1.91453 A32 1.91248 0.00000 0.00001 0.00002 0.00003 1.91251 A33 1.97523 0.00003 -0.00004 0.00025 0.00022 1.97545 A34 1.94235 0.00000 -0.00003 -0.00006 -0.00009 1.94226 A35 1.90084 -0.00001 0.00005 -0.00022 -0.00017 1.90067 A36 1.81713 -0.00002 -0.00002 -0.00001 -0.00003 1.81710 A37 1.91266 -0.00002 -0.00007 -0.00001 -0.00008 1.91258 A38 1.91479 0.00000 0.00012 -0.00026 -0.00015 1.91465 A39 1.97518 0.00004 -0.00004 0.00029 0.00026 1.97544 A40 1.94219 0.00001 -0.00002 0.00006 0.00004 1.94223 A41 1.81709 -0.00001 -0.00001 -0.00003 -0.00003 1.81705 A42 1.90060 -0.00001 0.00000 -0.00003 -0.00003 1.90057 A43 1.93834 0.00003 0.00002 0.00006 0.00009 1.93842 A44 2.32511 0.00002 0.00004 0.00007 0.00011 2.32521 A45 2.01959 -0.00005 -0.00006 -0.00012 -0.00018 2.01940 A46 1.93836 0.00003 0.00002 0.00000 0.00002 1.93839 A47 2.32528 0.00001 0.00006 0.00000 0.00006 2.32534 A48 2.01939 -0.00003 -0.00009 0.00001 -0.00008 2.01931 A49 1.91359 -0.00003 -0.00001 -0.00004 -0.00005 1.91354 D1 -1.00467 -0.00002 -0.00012 -0.00029 -0.00041 -1.00507 D2 3.14152 0.00000 -0.00007 -0.00014 -0.00022 3.14131 D3 1.02632 0.00000 -0.00011 -0.00025 -0.00036 1.02596 D4 2.12441 -0.00001 0.00024 0.00000 0.00024 2.12465 D5 -0.01259 0.00001 0.00029 0.00014 0.00043 -0.01216 D6 -2.12779 0.00001 0.00025 0.00004 0.00029 -2.12750 D7 -0.00031 0.00001 0.00019 0.00032 0.00052 0.00020 D8 3.12860 0.00000 0.00004 0.00032 0.00036 3.12896 D9 -3.12845 -0.00001 -0.00020 0.00002 -0.00018 -3.12862 D10 0.00047 -0.00001 -0.00035 0.00002 -0.00033 0.00014 D11 3.08002 0.00000 -0.00019 0.00022 0.00003 3.08005 D12 -1.15425 0.00001 -0.00014 0.00015 0.00001 -1.15424 D13 0.96061 0.00000 -0.00014 0.00009 -0.00005 0.96056 D14 -1.04735 -0.00001 -0.00023 0.00013 -0.00010 -1.04746 D15 1.00156 0.00000 -0.00018 0.00006 -0.00012 1.00144 D16 3.11642 -0.00001 -0.00019 0.00001 -0.00018 3.11624 D17 1.07223 0.00000 -0.00026 0.00023 -0.00003 1.07220 D18 3.12115 0.00000 -0.00021 0.00016 -0.00005 3.12110 D19 -1.04718 0.00000 -0.00021 0.00010 -0.00011 -1.04729 D20 -0.97515 0.00000 -0.00004 0.00005 0.00001 -0.97514 D21 1.16211 0.00000 -0.00003 -0.00006 -0.00009 1.16202 D22 -2.99462 0.00001 0.00003 -0.00009 -0.00005 -2.99467 D23 1.04205 0.00000 0.00000 -0.00002 -0.00002 1.04203 D24 -3.10389 0.00000 0.00001 -0.00013 -0.00011 -3.10400 D25 -0.97742 0.00001 0.00008 -0.00016 -0.00008 -0.97751 D26 -3.11572 0.00000 -0.00005 -0.00002 -0.00006 -3.11578 D27 -0.97846 0.00000 -0.00003 -0.00013 -0.00016 -0.97862 D28 1.14800 0.00001 0.00003 -0.00015 -0.00013 1.14787 D29 1.00516 -0.00001 -0.00007 -0.00032 -0.00040 1.00476 D30 -2.12465 0.00000 0.00007 -0.00032 -0.00026 -2.12490 D31 -3.14132 0.00000 -0.00010 -0.00014 -0.00024 -3.14156 D32 0.01206 0.00000 0.00004 -0.00013 -0.00010 0.01197 D33 -1.02587 -0.00002 -0.00013 -0.00028 -0.00041 -1.02628 D34 2.12751 -0.00002 0.00001 -0.00028 -0.00027 2.12724 D35 -0.96047 0.00000 -0.00018 0.00010 -0.00008 -0.96055 D36 -3.08002 0.00000 -0.00012 0.00008 -0.00004 -3.08006 D37 1.15437 -0.00001 -0.00017 0.00006 -0.00012 1.15426 D38 -3.11609 0.00000 -0.00014 -0.00001 -0.00014 -3.11623 D39 1.04754 0.00001 -0.00008 -0.00003 -0.00011 1.04744 D40 -1.00124 -0.00001 -0.00013 -0.00005 -0.00018 -1.00143 D41 1.04735 0.00001 -0.00013 0.00002 -0.00012 1.04723 D42 -1.07221 0.00001 -0.00007 -0.00001 -0.00008 -1.07229 D43 -3.12099 0.00000 -0.00013 -0.00003 -0.00016 -3.12115 D44 -1.16192 0.00000 -0.00001 0.00012 0.00010 -1.16182 D45 0.97523 0.00001 -0.00003 0.00007 0.00004 0.97527 D46 2.99467 0.00000 -0.00008 0.00022 0.00015 2.99482 D47 3.10407 0.00001 -0.00004 0.00015 0.00011 3.10418 D48 -1.04196 0.00001 -0.00006 0.00010 0.00004 -1.04192 D49 0.97747 0.00001 -0.00010 0.00026 0.00015 0.97763 D50 0.97873 0.00000 -0.00005 0.00004 -0.00001 0.97872 D51 3.11588 0.00000 -0.00006 -0.00001 -0.00008 3.11581 D52 -1.14786 -0.00001 -0.00011 0.00014 0.00003 -1.14783 D53 -0.00014 0.00000 0.00024 -0.00007 0.00017 0.00003 D54 2.10790 0.00001 0.00020 -0.00001 0.00020 2.10810 D55 -2.10144 0.00000 0.00019 -0.00012 0.00007 -2.10137 D56 -2.10801 -0.00001 0.00024 -0.00019 0.00005 -2.10796 D57 0.00003 0.00000 0.00020 -0.00013 0.00008 0.00011 D58 2.07388 -0.00001 0.00019 -0.00024 -0.00005 2.07383 D59 2.10127 0.00000 0.00025 -0.00015 0.00009 2.10137 D60 -2.07387 0.00001 0.00021 -0.00009 0.00012 -2.07374 D61 -0.00002 0.00000 0.00020 -0.00021 -0.00001 -0.00003 D62 -0.00014 0.00000 0.00009 0.00001 0.00010 -0.00004 D63 -2.12100 0.00001 -0.00001 0.00031 0.00031 -2.12069 D64 2.11759 0.00003 0.00001 0.00033 0.00034 2.11793 D65 2.12034 0.00000 0.00010 0.00000 0.00010 2.12044 D66 -0.00052 0.00001 0.00001 0.00030 0.00031 -0.00021 D67 -2.04512 0.00002 0.00002 0.00033 0.00035 -2.04477 D68 -2.11786 -0.00003 0.00014 -0.00029 -0.00016 -2.11802 D69 2.04447 -0.00001 0.00004 0.00001 0.00005 2.04452 D70 -0.00013 0.00000 0.00006 0.00003 0.00009 -0.00004 D71 -2.08852 0.00000 0.00011 -0.00049 -0.00038 -2.08890 D72 1.07287 0.00000 -0.00005 -0.00057 -0.00063 1.07225 D73 2.06044 -0.00001 0.00006 -0.00051 -0.00045 2.05999 D74 -1.06136 -0.00001 -0.00010 -0.00060 -0.00069 -1.06205 D75 -0.01313 0.00000 0.00009 -0.00034 -0.00025 -0.01339 D76 -3.13493 0.00000 -0.00008 -0.00042 -0.00050 -3.13542 D77 2.08891 -0.00002 -0.00029 0.00041 0.00012 2.08903 D78 -1.07286 0.00000 -0.00027 0.00090 0.00064 -1.07222 D79 0.01336 0.00000 -0.00018 0.00028 0.00010 0.01346 D80 3.13478 0.00002 -0.00016 0.00078 0.00062 3.13540 D81 -2.05988 0.00000 -0.00016 0.00025 0.00009 -2.05980 D82 1.06153 0.00001 -0.00014 0.00074 0.00060 1.06214 D83 -0.02235 0.00000 0.00025 -0.00051 -0.00027 -0.02261 D84 3.13556 -0.00001 0.00023 -0.00092 -0.00069 3.13488 D85 0.02225 0.00000 -0.00021 0.00054 0.00033 0.02258 D86 -3.13535 0.00000 -0.00008 0.00060 0.00053 -3.13482 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-1.316378D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5043 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3441 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0931 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5352 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1181 -DE/DX = 0.0 ! ! R6 R(2,17) 1.536 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.5044 -DE/DX = 0.0 ! ! R8 R(3,10) 1.535 -DE/DX = 0.0001 ! ! R9 R(3,13) 1.1181 -DE/DX = 0.0 ! ! R10 R(3,15) 1.5362 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0931 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1206 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1192 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5255 -DE/DX = -0.0001 ! ! R15 R(10,11) 1.1207 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1191 -DE/DX = 0.0 ! ! R17 R(15,16) 1.1209 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5493 -DE/DX = 0.0 ! ! R19 R(15,20) 1.5109 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.1209 -DE/DX = 0.0001 ! ! R21 R(17,19) 1.511 -DE/DX = 0.0 ! ! R22 R(19,21) 1.3984 -DE/DX = 0.0 ! ! R23 R(19,23) 1.2199 -DE/DX = 0.0 ! ! R24 R(20,21) 1.3985 -DE/DX = -0.0001 ! ! R25 R(20,22) 1.2199 -DE/DX = -0.0001 ! ! A1 A(2,1,4) 114.2299 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6698 -DE/DX = 0.0 ! ! A3 A(4,1,5) 126.0959 -DE/DX = 0.0 ! ! A4 A(1,2,7) 107.4747 -DE/DX = 0.0 ! ! A5 A(1,2,14) 112.6444 -DE/DX = 0.0 ! ! A6 A(1,2,17) 106.644 -DE/DX = 0.0 ! ! A7 A(7,2,14) 110.8926 -DE/DX = 0.0 ! ! A8 A(7,2,17) 108.6546 -DE/DX = 0.0 ! ! A9 A(14,2,17) 110.3458 -DE/DX = 0.0 ! ! A10 A(4,3,10) 107.4732 -DE/DX = 0.0 ! ! A11 A(4,3,13) 112.6417 -DE/DX = 0.0 ! ! A12 A(4,3,15) 106.6453 -DE/DX = 0.0 ! ! A13 A(10,3,13) 110.8815 -DE/DX = 0.0 ! ! A14 A(10,3,15) 108.6568 -DE/DX = 0.0 ! ! A15 A(13,3,15) 110.3578 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.2321 -DE/DX = 0.0 ! ! A17 A(1,4,6) 126.0986 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6655 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3109 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.0547 -DE/DX = 0.0 ! ! A21 A(2,7,10) 110.0668 -DE/DX = 0.0 ! ! A22 A(8,7,9) 107.6059 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.4153 -DE/DX = 0.0 ! ! A24 A(9,7,10) 110.3368 -DE/DX = 0.0 ! ! A25 A(3,10,7) 110.0682 -DE/DX = 0.0 ! ! A26 A(3,10,11) 109.3167 -DE/DX = 0.0 ! ! A27 A(3,10,12) 109.0473 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.4181 -DE/DX = 0.0 ! ! A29 A(7,10,12) 110.339 -DE/DX = 0.0 ! ! A30 A(11,10,12) 107.6007 -DE/DX = 0.0 ! ! A31 A(3,15,16) 109.6928 -DE/DX = 0.0 ! ! A32 A(3,15,17) 109.5771 -DE/DX = 0.0 ! ! A33 A(3,15,20) 113.1724 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.2883 -DE/DX = 0.0 ! ! A35 A(16,15,20) 108.9104 -DE/DX = 0.0 ! ! A36 A(17,15,20) 104.1138 -DE/DX = 0.0 ! ! A37 A(2,17,15) 109.5871 -DE/DX = 0.0 ! ! A38 A(2,17,18) 109.7095 -DE/DX = 0.0 ! ! A39 A(2,17,19) 113.1696 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.2791 -DE/DX = 0.0 ! ! A41 A(15,17,19) 104.1114 -DE/DX = 0.0 ! ! A42 A(18,17,19) 108.8963 -DE/DX = 0.0 ! ! A43 A(17,19,21) 111.0585 -DE/DX = 0.0 ! ! A44 A(17,19,23) 133.2189 -DE/DX = 0.0 ! ! A45 A(21,19,23) 115.7138 -DE/DX = -0.0001 ! ! A46 A(15,20,21) 111.0601 -DE/DX = 0.0 ! ! A47 A(15,20,22) 133.2288 -DE/DX = 0.0 ! ! A48 A(21,20,22) 115.7026 -DE/DX = 0.0 ! ! A49 A(19,21,20) 109.6405 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.5632 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 179.9959 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 58.8036 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 121.7196 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -0.7213 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -121.9136 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.018 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.2555 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.2468 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0268 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 176.4721 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -66.1339 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 55.0386 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -60.009 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 57.3851 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 178.5576 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 61.4344 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 178.8285 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -59.999 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -55.8718 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 66.5838 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -171.579 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 59.7049 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -177.8395 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -56.0023 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) -178.5175 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -56.0619 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 65.7753 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 57.5913 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -121.7332 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -179.9844 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 0.6911 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -58.778 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 121.8976 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -55.0308 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -176.4724 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 66.1407 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) -178.5386 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 60.0198 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -57.3671 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 60.0087 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -61.4329 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -178.8198 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -66.573 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 55.8766 -DE/DX = 0.0 ! ! D46 D(4,3,15,20) 171.5819 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 177.8502 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -59.7002 -DE/DX = 0.0 ! ! D49 D(10,3,15,20) 56.0051 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 56.0773 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) 178.5269 -DE/DX = 0.0 ! ! D52 D(13,3,15,20) -65.7678 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.008 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 120.774 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -120.4034 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -120.7801 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) 0.002 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 118.8245 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 120.3942 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -118.8238 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0012 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0081 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -121.5242 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 121.3288 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 121.4863 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.0298 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -117.1768 -DE/DX = 0.0 ! ! D68 D(20,15,17,2) -121.3444 -DE/DX = 0.0 ! ! D69 D(20,15,17,18) 117.1394 -DE/DX = 0.0 ! ! D70 D(20,15,17,19) -0.0076 -DE/DX = 0.0 ! ! D71 D(3,15,20,21) -119.6631 -DE/DX = 0.0 ! ! D72 D(3,15,20,22) 61.4711 -DE/DX = 0.0 ! ! D73 D(16,15,20,21) 118.0543 -DE/DX = 0.0 ! ! D74 D(16,15,20,22) -60.8114 -DE/DX = 0.0 ! ! D75 D(17,15,20,21) -0.7524 -DE/DX = 0.0 ! ! D76 D(17,15,20,22) -179.6181 -DE/DX = 0.0 ! ! D77 D(2,17,19,21) 119.6855 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) -61.4704 -DE/DX = 0.0 ! ! D79 D(15,17,19,21) 0.7656 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) 179.6097 -DE/DX = 0.0 ! ! D81 D(18,17,19,21) -118.0227 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) 60.8215 -DE/DX = 0.0 ! ! D83 D(17,19,21,20) -1.2803 -DE/DX = 0.0 ! ! D84 D(23,19,21,20) 179.6546 -DE/DX = 0.0 ! ! D85 D(15,20,21,19) 1.275 -DE/DX = 0.0 ! ! D86 D(22,20,21,19) -179.6421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.233611 -1.040288 0.452494 2 6 0 -0.960736 -1.337653 -0.292106 3 6 0 -1.258203 1.143109 0.346999 4 6 0 -2.388757 0.252705 0.785398 5 1 0 -2.938463 -1.848699 0.663621 6 1 0 -3.242055 0.683251 1.315875 7 6 0 -0.949936 -0.463541 -1.554095 8 1 0 0.017033 -0.613282 -2.100356 9 1 0 -1.776704 -0.791979 -2.233129 10 6 0 -1.125778 1.003854 -1.175949 11 1 0 -0.248952 1.606209 -1.528429 12 1 0 -2.042149 1.423705 -1.662132 13 1 0 -1.414264 2.211500 0.637434 14 1 0 -0.858792 -2.419508 -0.555516 15 6 0 0.016366 0.591517 1.003586 16 1 0 -0.045198 0.720660 2.115321 17 6 0 0.195000 -0.898750 0.619461 18 1 0 0.227798 -1.552291 1.529518 19 6 0 1.541648 -0.944068 -0.064325 20 6 0 1.278025 1.254869 0.502704 21 8 0 2.134414 0.322249 -0.091227 22 8 0 1.686059 2.404129 0.532244 23 8 0 2.195343 -1.845172 -0.563161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504349 0.000000 3 C 2.393694 2.578977 0.000000 4 C 1.344145 2.393637 1.504382 0.000000 5 H 1.093124 2.255213 3.445930 2.175524 0.000000 6 H 2.175539 3.445877 2.255184 1.093112 2.632181 7 C 2.450889 1.535189 2.508089 2.838387 3.284991 8 H 3.429982 2.179567 3.271190 3.855558 4.230931 9 H 2.735506 2.175117 3.266568 3.252303 3.295072 10 C 2.838598 2.508201 1.535024 2.450759 3.847974 11 H 3.855759 3.271308 2.179515 3.429947 4.896422 12 H 3.252624 3.266730 2.174837 2.735285 4.113531 13 H 3.358520 3.696785 1.118109 2.192809 4.336944 14 H 2.192820 1.118118 3.696796 3.358506 2.477326 15 C 2.833529 2.520960 1.536192 2.438650 3.847238 16 H 3.264212 3.297054 2.185590 2.734949 4.132798 17 C 2.438454 1.536006 2.520957 2.833581 3.274590 18 H 2.735080 2.185634 3.297231 3.264672 3.295883 19 C 3.811685 2.543368 3.516342 4.195519 4.628137 20 C 4.195456 3.516382 2.543460 3.811763 5.238015 21 O 4.607796 3.517894 3.517912 4.607861 5.569281 22 O 5.218638 4.656824 3.208297 4.614849 6.284108 23 O 4.614653 3.208095 4.656736 5.218588 5.278348 6 7 8 9 10 6 H 0.000000 7 C 3.847813 0.000000 8 H 4.896252 1.120648 0.000000 9 H 4.113269 1.119154 1.807499 0.000000 10 C 3.284905 1.525504 2.185332 2.183197 0.000000 11 H 4.230908 2.185384 2.307377 2.929494 1.120669 12 H 3.294931 2.183185 2.929434 2.303422 1.119100 13 H 2.477226 3.489160 4.186107 4.170417 2.197724 14 H 4.336952 2.198016 2.532992 2.511134 3.489359 15 C 3.274637 2.930634 3.329564 3.950377 2.494972 16 H 3.295513 3.960491 4.422126 4.918862 3.475674 17 C 3.847215 2.494921 2.740542 3.469335 2.930504 18 H 4.133179 3.475788 3.755282 4.330544 3.960505 19 C 5.238027 2.942501 2.565014 3.967153 3.485007 20 C 4.628079 3.485278 3.443256 4.583202 2.942644 21 O 5.569262 3.502950 3.065147 4.596313 3.502865 22 O 5.278428 4.418688 4.338318 5.463801 3.575629 23 O 6.284026 3.575420 2.936930 4.435669 4.418405 11 12 13 14 15 11 H 0.000000 12 H 1.807413 0.000000 13 H 2.532843 2.510551 0.000000 14 H 4.186271 4.170757 4.814344 0.000000 15 C 2.740637 3.469305 2.192057 3.501852 0.000000 16 H 3.755346 4.330270 2.506211 4.201899 1.120903 17 C 3.329467 3.950228 3.501958 2.191747 1.549309 18 H 4.422043 4.918927 4.202179 2.506015 2.217481 19 C 3.442929 4.582896 4.380353 2.860124 2.413491 20 C 2.565268 3.967188 2.860369 4.380281 1.510861 21 O 3.065051 4.596154 4.085747 4.085595 2.399427 22 O 2.937230 4.435770 3.108081 5.561202 2.509103 23 O 4.338012 5.463482 5.561229 3.107678 3.624926 16 17 18 19 20 16 H 0.000000 17 C 2.217606 0.000000 18 H 2.363048 1.120890 0.000000 19 C 3.168636 1.510986 2.153247 0.000000 20 C 2.153330 2.413431 3.168197 2.286119 0.000000 21 O 3.127026 2.399426 3.126644 1.398447 1.398548 22 O 2.887464 3.624897 4.332937 3.403994 1.219903 23 O 4.333333 2.509120 2.887268 1.219894 3.404085 21 22 23 21 O 0.000000 22 O 2.219001 0.000000 23 O 2.219042 4.417674 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 2.342928 -0.671974 -0.660287 2 6 0 1.122867 -1.289457 -0.033203 3 6 0 1.122819 1.289520 -0.032877 4 6 0 2.343008 0.672170 -0.659919 5 1 0 3.133793 -1.315915 -1.053724 6 1 0 3.133731 1.316266 -1.053354 7 6 0 1.027458 -0.762800 1.405663 8 1 0 0.091543 -1.153821 1.882126 9 1 0 1.895488 -1.151701 1.995396 10 6 0 1.027316 0.762704 1.405748 11 1 0 0.091344 1.153556 1.882288 12 1 0 1.895207 1.151721 1.995507 13 1 0 1.150359 2.407200 -0.047001 14 1 0 1.150281 -2.407144 -0.047720 15 6 0 -0.087810 0.774710 -0.826120 16 1 0 -0.056142 1.181671 -1.870056 17 6 0 -0.087715 -0.774599 -0.826126 18 1 0 -0.056538 -1.181378 -1.870135 19 6 0 -1.411015 -1.143073 -0.196696 20 6 0 -1.411116 1.143046 -0.196920 21 8 0 -2.145966 -0.000076 0.133541 22 8 0 -1.949780 2.208754 0.052620 23 8 0 -1.949441 -2.208920 0.052725 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961328 0.9033180 0.6744377 ********************************************************************** 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 -- -1.59342 -1.48288 -1.45386 -1.37369 -1.21541 Alpha occ. eigenvalues -- -1.21102 -1.17969 -0.97502 -0.90158 -0.87240 Alpha occ. eigenvalues -- -0.84118 -0.79484 -0.69155 -0.68124 -0.66652 Alpha occ. eigenvalues -- -0.66011 -0.63043 -0.59972 -0.58575 -0.56734 Alpha occ. eigenvalues -- -0.55267 -0.54986 -0.53138 -0.51674 -0.51228 Alpha occ. eigenvalues -- -0.50696 -0.48909 -0.46004 -0.44736 -0.44300 Alpha occ. eigenvalues -- -0.43113 -0.42944 -0.41801 -0.38786 Alpha virt. eigenvalues -- 0.00601 0.01996 0.03490 0.05509 0.07888 Alpha virt. eigenvalues -- 0.08988 0.09105 0.10258 0.11278 0.12026 Alpha virt. eigenvalues -- 0.12498 0.12502 0.12753 0.13203 0.13348 Alpha virt. eigenvalues -- 0.13558 0.14483 0.14960 0.15743 0.16064 Alpha virt. eigenvalues -- 0.16073 0.16577 0.16663 0.17933 0.18794 Alpha virt. eigenvalues -- 0.19313 0.21988 0.22409 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.163547 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.067001 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.066992 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163562 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854440 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854445 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.164476 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902765 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901341 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164510 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.902761 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901352 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.877490 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.877478 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.136908 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.857613 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.136885 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857637 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.694772 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.694737 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.249371 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.254939 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254978 Mulliken charges: 1 1 C -0.163547 2 C -0.067001 3 C -0.066992 4 C -0.163562 5 H 0.145560 6 H 0.145555 7 C -0.164476 8 H 0.097235 9 H 0.098659 10 C -0.164510 11 H 0.097239 12 H 0.098648 13 H 0.122510 14 H 0.122522 15 C -0.136908 16 H 0.142387 17 C -0.136885 18 H 0.142363 19 C 0.305228 20 C 0.305263 21 O -0.249371 22 O -0.254939 23 O -0.254978 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017987 2 C 0.055521 3 C 0.055518 4 C -0.018007 7 C 0.031418 10 C 0.031377 15 C 0.005479 17 C 0.005477 19 C 0.305228 20 C 0.305263 21 O -0.249371 22 O -0.254939 23 O -0.254978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.9899 Y= 0.0010 Z= -1.6538 Tot= 5.2569 N-N= 4.753808828203D+02 E-N=-8.523721406729D+02 KE=-4.740254664719D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RAM1|ZDO|C10H10O3|PW1413|08-Feb-20 16|0||# opt am1 scf=qc geom=connectivity integral=grid=ultrafine||psrw exotsopt1||0,1|C,-2.2336109267,-1.0402877355,0.4524944763|C,-0.9607357 365,-1.3376529796,-0.2921058447|C,-1.2582033077,1.1431087903,0.3469991 865|C,-2.3887568186,0.2527048609,0.785397764|H,-2.9384626564,-1.848699 2228,0.663620875|H,-3.2420546948,0.6832512427,1.3158747444|C,-0.949935 5974,-0.4635406264,-1.5540945772|H,0.0170325673,-0.6132822446,-2.10035 57981|H,-1.7767040334,-0.7919791314,-2.2331285888|C,-1.1257783298,1.00 38540312,-1.1759491371|H,-0.2489515845,1.6062093007,-1.5284294165|H,-2 .0421491617,1.4237048345,-1.6621324264|H,-1.4142636449,2.2115001578,0. 6374335612|H,-0.858792441,-2.419507843,-0.5555161076|C,0.0163660917,0. 5915169527,1.0035855126|H,-0.045198208,0.7206598499,2.1153205306|C,0.1 949996179,-0.8987500283,0.6194614393|H,0.2277978972,-1.5522912502,1.52 95183706|C,1.5416481785,-0.9440677784,-0.0643247236|C,1.2780249978,1.2 548690587,0.5027040866|O,2.134414438,0.3222490486,-0.0912270136|O,1.68 60586107,2.4041293966,0.5322444044|O,2.1953425624,-1.8451719544,-0.563 1606779||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1599093|RMSD=0.000e+ 000|RMSF=3.909e-005|Dipole=-1.9393815,-0.3880676,0.6047137|PG=C01 [X(C 10H10O3)]||@ YOU CANNOT THROW TO THE GROUND THE LETTERS OF THE GREEK ALPHABET AND PICK UP THE ILIAD. - RUFUS CHOATE, 1799-1859 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 08 15:32:36 2016.