Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(modredundant,noeigen) freq am1 geom=connectivity ------------------------------------------------------- 1/11=1,14=-1,18=120,19=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=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=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=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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; --------------- Regio TS OPTEXO --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54313 0.07987 0. C 0.54312 1.5276 -0.00012 C -0.61107 2.21241 -0.00009 C -1.94365 1.56442 0.00008 C -1.94365 0.04304 0.00018 C -0.61105 -0.60494 0.00015 H -0.62421 3.31343 -0.00017 H -2.51002 1.93126 0.90092 H -2.51004 -0.32369 0.90106 H -0.62419 -1.70597 0.00026 H 1.51909 -0.42739 -0.00003 H 1.51908 2.03488 -0.00024 H -2.51013 -0.32381 -0.90059 H -2.51017 1.93113 -0.90073 C -2.02947 1.83186 2.63312 C -0.78098 1.36874 1.94819 C -0.72572 0.02485 2.04749 C -1.93631 -0.43314 2.80052 H -0.09278 2.07116 1.47681 H 0.02038 -0.68056 1.68016 O -2.70216 0.70086 3.13738 O -2.36387 -1.51495 3.15662 O -2.54612 2.91564 2.82914 Add virtual bond connecting atoms H19 and C2 Dist= 3.21D+00. Add virtual bond connecting atoms H19 and C3 Dist= 2.97D+00. The following ModRedundant input section has been read: B 6 17 F B 3 16 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4477 estimate D2E/DX2 ! ! R2 R(1,6) 1.3421 estimate D2E/DX2 ! ! R3 R(1,11) 1.0999 estimate D2E/DX2 ! ! R4 R(2,3) 1.3421 estimate D2E/DX2 ! ! R5 R(2,12) 1.0999 estimate D2E/DX2 ! ! R6 R(2,19) 1.6974 estimate D2E/DX2 ! ! R7 R(3,4) 1.4818 estimate D2E/DX2 ! ! R8 R(3,7) 1.1011 estimate D2E/DX2 ! ! R9 R(3,16) 2.1299 Frozen ! ! R10 R(3,19) 1.5716 estimate D2E/DX2 ! ! R11 R(4,5) 1.5214 estimate D2E/DX2 ! ! R12 R(4,8) 1.1256 estimate D2E/DX2 ! ! R13 R(4,14) 1.1256 estimate D2E/DX2 ! ! R14 R(5,6) 1.4818 estimate D2E/DX2 ! ! R15 R(5,9) 1.1256 estimate D2E/DX2 ! ! R16 R(5,13) 1.1256 estimate D2E/DX2 ! ! R17 R(6,10) 1.1011 estimate D2E/DX2 ! ! R18 R(6,17) 2.1451 Frozen ! ! R19 R(15,16) 1.4974 estimate D2E/DX2 ! ! R20 R(15,21) 1.4092 estimate D2E/DX2 ! ! R21 R(15,23) 1.2165 estimate D2E/DX2 ! ! R22 R(16,17) 1.3487 estimate D2E/DX2 ! ! R23 R(16,19) 1.0905 estimate D2E/DX2 ! ! R24 R(17,18) 1.4974 estimate D2E/DX2 ! ! R25 R(17,20) 1.0905 estimate D2E/DX2 ! ! R26 R(18,21) 1.4092 estimate D2E/DX2 ! ! R27 R(18,22) 1.2165 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.6818 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.464 estimate D2E/DX2 ! ! A3 A(6,1,11) 121.8542 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.6819 estimate D2E/DX2 ! ! A5 A(1,2,12) 117.4639 estimate D2E/DX2 ! ! A6 A(1,2,19) 108.6724 estimate D2E/DX2 ! ! A7 A(3,2,12) 121.8542 estimate D2E/DX2 ! ! A8 A(12,2,19) 100.6505 estimate D2E/DX2 ! ! A9 A(2,3,4) 123.3863 estimate D2E/DX2 ! ! A10 A(2,3,7) 121.3655 estimate D2E/DX2 ! ! A11 A(4,3,7) 115.2482 estimate D2E/DX2 ! ! A12 A(4,3,19) 104.9026 estimate D2E/DX2 ! ! A13 A(7,3,19) 95.387 estimate D2E/DX2 ! ! A14 A(3,4,5) 115.9319 estimate D2E/DX2 ! ! A15 A(3,4,8) 108.0641 estimate D2E/DX2 ! ! A16 A(3,4,14) 108.0641 estimate D2E/DX2 ! ! A17 A(5,4,8) 109.0184 estimate D2E/DX2 ! ! A18 A(5,4,14) 109.0181 estimate D2E/DX2 ! ! A19 A(8,4,14) 106.3252 estimate D2E/DX2 ! ! A20 A(4,5,6) 115.9319 estimate D2E/DX2 ! ! A21 A(4,5,9) 109.0183 estimate D2E/DX2 ! ! A22 A(4,5,13) 109.0182 estimate D2E/DX2 ! ! A23 A(6,5,9) 108.0643 estimate D2E/DX2 ! ! A24 A(6,5,13) 108.0639 estimate D2E/DX2 ! ! A25 A(9,5,13) 106.3253 estimate D2E/DX2 ! ! A26 A(1,6,5) 123.3863 estimate D2E/DX2 ! ! A27 A(1,6,10) 121.3655 estimate D2E/DX2 ! ! A28 A(5,6,10) 115.2482 estimate D2E/DX2 ! ! A29 A(16,15,21) 108.2667 estimate D2E/DX2 ! ! A30 A(16,15,23) 134.6937 estimate D2E/DX2 ! ! A31 A(21,15,23) 117.0396 estimate D2E/DX2 ! ! A32 A(15,16,17) 107.9785 estimate D2E/DX2 ! ! A33 A(15,16,19) 121.6456 estimate D2E/DX2 ! ! A34 A(17,16,19) 130.3759 estimate D2E/DX2 ! ! A35 A(16,17,18) 107.9784 estimate D2E/DX2 ! ! A36 A(16,17,20) 130.3759 estimate D2E/DX2 ! ! A37 A(18,17,20) 121.6456 estimate D2E/DX2 ! ! A38 A(17,18,21) 108.2667 estimate D2E/DX2 ! ! A39 A(17,18,22) 134.6937 estimate D2E/DX2 ! ! A40 A(21,18,22) 117.0396 estimate D2E/DX2 ! ! A41 A(2,19,16) 113.9706 estimate D2E/DX2 ! ! A42 A(3,19,16) 104.8319 estimate D2E/DX2 ! ! A43 A(15,21,18) 107.5097 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,12) 179.9997 estimate D2E/DX2 ! ! D3 D(6,1,2,19) 66.7014 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -179.9998 estimate D2E/DX2 ! ! D5 D(11,1,2,12) -0.0002 estimate D2E/DX2 ! ! D6 D(11,1,2,19) -113.2984 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0011 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -179.9992 estimate D2E/DX2 ! ! D9 D(11,1,6,5) -179.999 estimate D2E/DX2 ! ! D10 D(11,1,6,10) 0.0006 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 179.9996 estimate D2E/DX2 ! ! D13 D(12,2,3,4) -179.9997 estimate D2E/DX2 ! ! D14 D(12,2,3,7) 0.0 estimate D2E/DX2 ! ! D15 D(1,2,19,16) -26.5713 estimate D2E/DX2 ! ! D16 D(12,2,19,16) -150.5511 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -0.0009 estimate D2E/DX2 ! ! D18 D(2,3,4,8) 122.6649 estimate D2E/DX2 ! ! D19 D(2,3,4,14) -122.6664 estimate D2E/DX2 ! ! D20 D(7,3,4,5) 179.9993 estimate D2E/DX2 ! ! D21 D(7,3,4,8) -57.3348 estimate D2E/DX2 ! ! D22 D(7,3,4,14) 57.3338 estimate D2E/DX2 ! ! D23 D(19,3,4,5) -76.5319 estimate D2E/DX2 ! ! D24 D(19,3,4,8) 46.1339 estimate D2E/DX2 ! ! D25 D(19,3,4,14) 160.8026 estimate D2E/DX2 ! ! D26 D(4,3,19,16) 11.596 estimate D2E/DX2 ! ! D27 D(7,3,19,16) 129.5291 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0019 estimate D2E/DX2 ! ! D29 D(3,4,5,9) 122.1638 estimate D2E/DX2 ! ! D30 D(3,4,5,13) -122.1594 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -122.1599 estimate D2E/DX2 ! ! D32 D(8,4,5,9) 0.0021 estimate D2E/DX2 ! ! D33 D(8,4,5,13) 115.6788 estimate D2E/DX2 ! ! D34 D(14,4,5,6) 122.1635 estimate D2E/DX2 ! ! D35 D(14,4,5,9) -115.6745 estimate D2E/DX2 ! ! D36 D(14,4,5,13) 0.0022 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 179.9982 estimate D2E/DX2 ! ! D39 D(9,5,6,1) -122.668 estimate D2E/DX2 ! ! D40 D(9,5,6,10) 57.3324 estimate D2E/DX2 ! ! D41 D(13,5,6,1) 122.6633 estimate D2E/DX2 ! ! D42 D(13,5,6,10) -57.3363 estimate D2E/DX2 ! ! D43 D(21,15,16,17) -0.0003 estimate D2E/DX2 ! ! D44 D(21,15,16,19) 179.9987 estimate D2E/DX2 ! ! D45 D(23,15,16,17) -179.9975 estimate D2E/DX2 ! ! D46 D(23,15,16,19) 0.0016 estimate D2E/DX2 ! ! D47 D(16,15,21,18) 0.002 estimate D2E/DX2 ! ! D48 D(23,15,21,18) 179.9997 estimate D2E/DX2 ! ! D49 D(15,16,17,18) -0.0013 estimate D2E/DX2 ! ! D50 D(15,16,17,20) -179.9999 estimate D2E/DX2 ! ! D51 D(19,16,17,18) 179.9997 estimate D2E/DX2 ! ! D52 D(19,16,17,20) 0.0011 estimate D2E/DX2 ! ! D53 D(15,16,19,2) -140.038 estimate D2E/DX2 ! ! D54 D(15,16,19,3) -89.4978 estimate D2E/DX2 ! ! D55 D(17,16,19,2) 39.9609 estimate D2E/DX2 ! ! D56 D(17,16,19,3) 90.501 estimate D2E/DX2 ! ! D57 D(16,17,18,21) 0.0026 estimate D2E/DX2 ! ! D58 D(16,17,18,22) -179.9981 estimate D2E/DX2 ! ! D59 D(20,17,18,21) -179.9987 estimate D2E/DX2 ! ! D60 D(20,17,18,22) 0.0006 estimate D2E/DX2 ! ! D61 D(17,18,21,15) -0.0027 estimate D2E/DX2 ! ! D62 D(22,18,21,15) 179.9978 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 0.543131 0.079872 0.000000 2 6 0 0.543124 1.527603 -0.000124 3 6 0 -0.611067 2.212410 -0.000087 4 6 0 -1.943654 1.564417 0.000076 5 6 0 -1.943647 0.043036 0.000182 6 6 0 -0.611054 -0.604945 0.000153 7 1 0 -0.624210 3.313433 -0.000174 8 1 0 -2.510015 1.931262 0.900924 9 1 0 -2.510038 -0.323687 0.901061 10 1 0 -0.624187 -1.705968 0.000261 11 1 0 1.519089 -0.427394 -0.000034 12 1 0 1.519078 2.034878 -0.000242 13 1 0 -2.510129 -0.323811 -0.900590 14 1 0 -2.510174 1.931132 -0.900726 15 6 0 -2.029471 1.831862 2.633122 16 6 0 -0.780980 1.368741 1.948187 17 6 0 -0.725716 0.024853 2.047489 18 6 0 -1.936312 -0.433138 2.800515 19 1 0 -0.092782 2.071161 1.476814 20 1 0 0.020383 -0.680559 1.680156 21 8 0 -2.702164 0.700861 3.137376 22 8 0 -2.363873 -1.514950 3.156620 23 8 0 -2.546123 2.915638 2.829138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447731 0.000000 3 C 2.424849 1.342057 0.000000 4 C 2.896200 2.487050 1.481784 0.000000 5 C 2.487051 2.896199 2.545968 1.521381 0.000000 6 C 1.342057 2.424848 2.817355 2.545968 1.481784 7 H 3.437819 2.133508 1.101101 2.190888 3.526530 8 H 3.682528 3.208814 2.120582 1.125552 2.167373 9 H 3.208833 3.682554 3.293926 2.167372 1.125552 10 H 2.133508 3.437819 3.918400 3.526530 2.190888 11 H 1.099915 2.185068 3.392069 3.994734 3.494545 12 H 2.185068 1.099916 2.137530 3.494545 3.994734 13 H 3.208803 3.682516 3.293897 2.167371 1.125553 14 H 3.682546 3.208824 2.120584 1.125553 2.167370 15 C 4.076896 3.693887 3.015041 2.647984 3.184279 16 C 2.685123 2.361018 2.129888 2.277111 2.627548 17 C 2.409400 2.839178 2.998519 2.836464 2.382258 18 C 3.775408 4.223232 4.074135 3.439875 2.840539 19 H 2.559413 1.697403 1.571562 2.421420 3.117601 20 H 1.916884 2.823575 3.404587 3.423453 2.683900 21 O 4.556391 4.589042 4.062160 3.341215 3.293944 22 O 4.578032 5.260494 5.189445 4.429769 3.544998 23 O 5.058565 4.413028 3.499070 3.192548 4.076495 6 7 8 9 10 6 C 0.000000 7 H 3.918400 0.000000 8 H 3.293902 2.505720 0.000000 9 H 2.120585 4.194903 2.254949 0.000000 10 H 1.101101 5.019401 4.194876 2.505709 0.000000 11 H 2.137530 4.311324 4.754857 4.129963 2.495673 12 H 3.392068 2.495674 4.129943 4.754887 4.311324 13 H 2.120580 4.194876 2.886314 1.801651 2.505727 14 H 3.293923 2.505716 1.801650 2.886286 4.194904 15 C 3.857779 3.332275 1.800365 2.806665 4.628500 16 C 2.778335 2.757266 2.098273 2.636366 3.643190 17 C 2.145082 3.875305 2.851794 2.149321 2.682758 18 C 3.102878 4.858217 3.086741 1.987226 3.344128 19 H 3.100109 2.001787 2.488822 3.451074 4.090147 20 H 1.796341 4.380751 3.719103 2.671587 2.070986 21 O 3.989992 4.581228 2.559791 2.467330 4.466800 22 O 3.723408 6.025368 4.121396 2.554999 3.609099 23 O 4.913467 3.443400 2.165251 3.769882 5.749402 11 12 13 14 15 11 H 0.000000 12 H 2.462272 0.000000 13 H 4.129931 4.754845 0.000000 14 H 4.754877 4.129952 2.254943 0.000000 15 C 4.962864 4.423575 4.167142 3.567774 0.000000 16 C 3.508844 3.087132 3.737675 3.379749 1.497446 17 C 3.071812 3.643145 3.463649 3.938294 2.303915 18 C 4.447798 5.086754 3.746918 4.429252 2.273087 19 H 3.319937 2.186573 4.151085 3.393536 2.268276 20 H 2.265668 3.527523 3.631943 4.459328 3.379689 21 O 5.379152 5.426153 4.170372 4.225719 1.409238 22 O 5.120999 6.135500 4.230976 5.325312 3.403972 23 O 5.975452 5.030606 4.940263 3.857776 1.216521 16 17 18 19 20 16 C 0.000000 17 C 1.348684 0.000000 18 C 2.303914 1.497447 0.000000 19 H 1.090506 2.216676 3.379690 0.000000 20 H 2.216676 1.090506 2.268276 2.761542 0.000000 21 O 2.356094 2.356096 1.409240 3.382907 3.382909 22 O 3.504502 2.506935 1.216526 4.565062 2.925890 23 O 2.506930 3.504496 3.403967 2.925886 4.565057 21 22 23 21 O 0.000000 22 O 2.241569 0.000000 23 O 2.241561 4.446411 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 -2.151891 -0.997017 -0.609023 2 6 0 -2.327781 0.433844 -0.741775 3 6 0 -1.738736 1.278947 0.118425 4 6 0 -0.883857 0.832790 1.243507 5 6 0 -0.699038 -0.670864 1.383027 6 6 0 -1.396445 -1.505579 0.376768 7 1 0 -1.864846 2.369056 0.027968 8 1 0 0.125534 1.317279 1.128325 9 1 0 0.399471 -0.911392 1.335156 10 1 0 -1.255015 -2.591856 0.488227 11 1 0 -2.658694 -1.640662 -1.342974 12 1 0 -2.957843 0.792918 -1.568758 13 1 0 -1.048630 -0.990192 2.404146 14 1 0 -1.322526 1.238483 2.197369 15 6 0 1.250091 1.224635 -0.274566 16 6 0 0.028687 0.554973 -0.824177 17 6 0 0.239507 -0.776979 -0.803985 18 6 0 1.605422 -1.020250 -0.240565 19 1 0 -0.836285 1.128288 -1.159343 20 1 0 -0.404607 -1.598992 -1.118014 21 8 0 2.184505 0.226907 0.068015 22 8 0 2.272022 -2.011571 -0.010644 23 8 0 1.576933 2.379671 -0.077111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2958427 0.8996639 0.6599141 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 477.0006048269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.100119640648 A.U. after 16 cycles NFock= 15 Conv=0.72D-08 -V/T= 1.0021 ********************************************************************** 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 -- -1.61396 -1.48803 -1.45767 -1.38003 -1.24347 Alpha occ. eigenvalues -- -1.22416 -1.19824 -0.97188 -0.91293 -0.87442 Alpha occ. eigenvalues -- -0.83323 -0.82301 -0.69539 -0.67416 -0.66972 Alpha occ. eigenvalues -- -0.64756 -0.63624 -0.59928 -0.59074 -0.58416 Alpha occ. eigenvalues -- -0.56550 -0.56184 -0.55128 -0.54433 -0.51864 Alpha occ. eigenvalues -- -0.46913 -0.46447 -0.45899 -0.45090 -0.44634 Alpha occ. eigenvalues -- -0.43405 -0.42552 -0.38359 -0.33317 Alpha virt. eigenvalues -- -0.03911 -0.01986 0.03473 0.04477 0.05785 Alpha virt. eigenvalues -- 0.05915 0.08053 0.09506 0.10841 0.11002 Alpha virt. eigenvalues -- 0.11822 0.12497 0.12754 0.13002 0.14038 Alpha virt. eigenvalues -- 0.14214 0.14715 0.14885 0.15023 0.15438 Alpha virt. eigenvalues -- 0.15666 0.16223 0.17732 0.18028 0.18901 Alpha virt. eigenvalues -- 0.18967 0.21926 0.22195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171016 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174629 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.121391 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.155302 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143430 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854679 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894360 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.904735 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859557 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858617 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856715 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.896698 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.891728 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677687 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.231055 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.194975 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.684373 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.752661 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.784961 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264119 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.246447 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.254303 Mulliken charges: 1 1 C -0.171016 2 C -0.174629 3 C -0.121391 4 C -0.155302 5 C -0.143430 6 C -0.126562 7 H 0.145321 8 H 0.105640 9 H 0.095265 10 H 0.140443 11 H 0.141383 12 H 0.143285 13 H 0.103302 14 H 0.108272 15 C 0.322313 16 C -0.231055 17 C -0.194975 18 C 0.315627 19 H 0.247339 20 H 0.215039 21 O -0.264119 22 O -0.246447 23 O -0.254303 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029633 2 C -0.031344 3 C 0.023930 4 C 0.058610 5 C 0.055137 6 C 0.013881 15 C 0.322313 16 C 0.016284 17 C 0.020064 18 C 0.315627 21 O -0.264119 22 O -0.246447 23 O -0.254303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1416 Y= -0.5562 Z= -0.6843 Tot= 5.2167 N-N= 4.770006048269D+02 E-N=-8.549887939030D+02 KE=-4.736010969219D+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 0.031326084 0.020295091 -0.045129071 2 6 0.044094110 -0.023945048 -0.060361392 3 6 -0.016828734 0.027346509 -0.072071813 4 6 -0.020569276 -0.001376516 -0.043126483 5 6 -0.016195740 -0.001425342 -0.031935637 6 6 -0.013126007 -0.017296009 -0.051476571 7 1 -0.001312274 0.004586866 -0.003742902 8 1 -0.018973325 0.004205715 -0.023495201 9 1 -0.014467870 -0.003056032 -0.014277671 10 1 -0.000892559 -0.003352218 -0.003784886 11 1 0.001382961 -0.000099933 -0.001176913 12 1 0.002112467 0.000279355 -0.001871661 13 1 -0.000542329 0.000062000 -0.000935664 14 1 -0.000522122 -0.000144024 -0.000977253 15 6 0.005707327 -0.006437402 0.021286683 16 6 -0.001872987 -0.005096392 0.118636824 17 6 0.002693413 -0.007604897 0.080027457 18 6 0.003795324 0.001685433 0.010487866 19 1 0.014806786 0.016542663 0.065755350 20 1 0.009065963 -0.011143078 0.043248511 21 8 -0.003637660 0.000312011 0.003632725 22 8 -0.002100873 -0.003798351 0.002628712 23 8 -0.003942680 0.009459601 0.008658990 ------------------------------------------------------------------- Cartesian Forces: Max 0.118636824 RMS 0.027528553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.154635708 RMS 0.026136833 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 --- 0.00545 0.00732 0.00947 0.00982 0.01201 Eigenvalues --- 0.01338 0.01607 0.01691 0.01970 0.02089 Eigenvalues --- 0.02122 0.02403 0.02624 0.03200 0.03459 Eigenvalues --- 0.03737 0.04210 0.05192 0.05727 0.06297 Eigenvalues --- 0.09061 0.09530 0.10036 0.11267 0.12112 Eigenvalues --- 0.12510 0.13798 0.15561 0.16000 0.16000 Eigenvalues --- 0.16000 0.19617 0.20681 0.21938 0.22600 Eigenvalues --- 0.24732 0.25000 0.25000 0.28989 0.29594 Eigenvalues --- 0.31007 0.31007 0.31007 0.31007 0.31119 Eigenvalues --- 0.32451 0.32501 0.33561 0.33561 0.33691 Eigenvalues --- 0.33692 0.34006 0.34754 0.37525 0.41734 Eigenvalues --- 0.42991 0.44532 0.53275 0.54879 0.96939 Eigenvalues --- 0.969411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.52989779D-01 EMin= 5.44702900D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.649 Iteration 1 RMS(Cart)= 0.16837778 RMS(Int)= 0.00778474 Iteration 2 RMS(Cart)= 0.01185274 RMS(Int)= 0.00157384 Iteration 3 RMS(Cart)= 0.00011412 RMS(Int)= 0.00157305 Iteration 4 RMS(Cart)= 0.00000085 RMS(Int)= 0.00157305 Iteration 1 RMS(Cart)= 0.00061860 RMS(Int)= 0.00013548 Iteration 2 RMS(Cart)= 0.00012967 RMS(Int)= 0.00014793 Iteration 3 RMS(Cart)= 0.00004895 RMS(Int)= 0.00015790 Iteration 4 RMS(Cart)= 0.00001914 RMS(Int)= 0.00016240 Iteration 5 RMS(Cart)= 0.00000748 RMS(Int)= 0.00016425 Iteration 6 RMS(Cart)= 0.00000292 RMS(Int)= 0.00016498 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00016527 Iteration 8 RMS(Cart)= 0.00000045 RMS(Int)= 0.00016539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73582 -0.02566 0.00000 -0.02725 -0.02797 2.70784 R2 2.53612 0.03941 0.00000 0.03547 0.03448 2.57060 R3 2.07854 0.00127 0.00000 0.00169 0.00169 2.08022 R4 2.53612 0.02144 0.00000 0.02881 0.03102 2.56714 R5 2.07854 0.00200 0.00000 0.00265 0.00265 2.08119 R6 3.20763 0.01342 0.00000 -0.00807 -0.01353 3.19410 R7 2.80017 0.03233 0.00000 0.04263 0.04254 2.84271 R8 2.08078 0.00460 0.00000 0.00611 0.00611 2.08689 R9 4.02490 0.12772 0.00000 0.00000 0.00000 4.02490 R10 2.96982 0.08704 0.00000 0.07704 0.07995 3.04977 R11 2.87499 -0.01487 0.00000 -0.02555 -0.02586 2.84913 R12 2.12698 -0.00789 0.00000 -0.01105 -0.01105 2.11594 R13 2.12699 0.00100 0.00000 0.00140 0.00140 2.12838 R14 2.80017 0.01564 0.00000 0.01653 0.01638 2.81655 R15 2.12699 -0.00315 0.00000 -0.00442 -0.00441 2.12257 R16 2.12699 0.00100 0.00000 0.00140 0.00140 2.12839 R17 2.08078 0.00336 0.00000 0.00446 0.00446 2.08524 R18 4.05362 0.15464 0.00000 0.00000 0.00000 4.05362 R19 2.82976 0.01261 0.00000 0.01786 0.01761 2.84738 R20 2.66307 0.00319 0.00000 0.00152 0.00134 2.66441 R21 2.29889 0.01150 0.00000 0.00664 0.00664 2.30554 R22 2.54864 0.06236 0.00000 0.05930 0.06004 2.60868 R23 2.06076 0.00391 0.00000 -0.06659 -0.06548 1.99528 R24 2.82976 0.00891 0.00000 0.01307 0.01333 2.84310 R25 2.06076 -0.00116 0.00000 -0.00150 -0.00150 2.05926 R26 2.66308 0.00561 0.00000 0.00428 0.00443 2.66750 R27 2.29890 0.00489 0.00000 0.00282 0.00282 2.30173 A1 2.10629 -0.01589 0.00000 -0.01617 -0.01738 2.08892 A2 2.05013 0.00737 0.00000 0.00690 0.00749 2.05762 A3 2.12676 0.00852 0.00000 0.00927 0.00986 2.13661 A4 2.10630 -0.02024 0.00000 -0.05064 -0.05175 2.05455 A5 2.05013 0.02056 0.00000 0.02748 0.02734 2.07747 A6 1.89669 -0.00368 0.00000 0.00615 0.00261 1.89930 A7 2.12676 -0.00031 0.00000 0.02317 0.02428 2.15103 A8 1.75668 -0.02979 0.00000 -0.05463 -0.05236 1.70432 A9 2.15350 0.03313 0.00000 0.06141 0.05717 2.21066 A10 2.11823 -0.01013 0.00000 -0.01235 -0.01326 2.10497 A11 2.01146 -0.02301 0.00000 -0.04907 -0.05011 1.96135 A12 1.83090 0.06439 0.00000 0.17714 0.17030 2.00119 A13 1.66482 -0.00789 0.00000 -0.02831 -0.02281 1.64201 A14 2.02339 -0.01222 0.00000 -0.01788 -0.01904 2.00435 A15 1.88607 0.01747 0.00000 0.04050 0.04119 1.92726 A16 1.88607 -0.00207 0.00000 -0.00719 -0.00699 1.87909 A17 1.90273 -0.00688 0.00000 -0.01455 -0.01509 1.88764 A18 1.90272 0.01318 0.00000 0.02345 0.02490 1.92763 A19 1.85573 -0.00953 0.00000 -0.02554 -0.02557 1.83015 A20 2.02339 -0.01936 0.00000 -0.03791 -0.03908 1.98431 A21 1.90273 -0.00414 0.00000 -0.01270 -0.01237 1.89035 A22 1.90273 0.01458 0.00000 0.03236 0.03318 1.93591 A23 1.88608 0.01551 0.00000 0.03280 0.03266 1.91873 A24 1.88607 0.00218 0.00000 0.00574 0.00664 1.89271 A25 1.85573 -0.00818 0.00000 -0.01946 -0.01963 1.83610 A26 2.15350 0.03458 0.00000 0.06119 0.05851 2.21201 A27 2.11823 -0.01640 0.00000 -0.02876 -0.03001 2.08822 A28 2.01146 -0.01818 0.00000 -0.03243 -0.03370 1.97776 A29 1.88961 0.00093 0.00000 0.00026 -0.00014 1.88947 A30 2.35085 0.00291 0.00000 0.00530 0.00539 2.35623 A31 2.04273 -0.00384 0.00000 -0.00556 -0.00549 2.03724 A32 1.88458 -0.00400 0.00000 -0.00138 -0.00072 1.88386 A33 2.12312 0.01792 0.00000 0.03379 0.03438 2.15749 A34 2.27549 -0.01392 0.00000 -0.03241 -0.03544 2.24005 A35 1.88458 -0.01368 0.00000 -0.01800 -0.01878 1.86580 A36 2.27549 0.02768 0.00000 0.05220 0.05048 2.32597 A37 2.12312 -0.01400 0.00000 -0.03420 -0.03519 2.08793 A38 1.88961 0.00765 0.00000 0.01149 0.01186 1.90147 A39 2.35085 -0.00262 0.00000 -0.00380 -0.00413 2.34672 A40 2.04273 -0.00503 0.00000 -0.00769 -0.00797 2.03476 A41 1.98916 0.01929 0.00000 -0.04368 -0.04730 1.94186 A42 1.82966 0.03358 0.00000 -0.01379 -0.01678 1.81288 A43 1.87640 0.00910 0.00000 0.00763 0.00769 1.88409 D1 0.00000 0.00022 0.00000 0.01725 0.01765 0.01765 D2 3.14159 0.00239 0.00000 0.00130 0.00045 -3.14114 D3 1.16416 0.03076 0.00000 0.05021 0.04948 1.21364 D4 -3.14159 0.00023 0.00000 0.02522 0.02604 -3.11555 D5 0.00000 0.00241 0.00000 0.00927 0.00885 0.00884 D6 -1.97743 0.03078 0.00000 0.05818 0.05788 -1.91956 D7 0.00002 0.03382 0.00000 0.11130 0.11198 0.11200 D8 -3.14158 0.00028 0.00000 -0.00535 -0.00502 3.13659 D9 -3.14158 0.03380 0.00000 0.10298 0.10319 -3.03838 D10 0.00001 0.00027 0.00000 -0.01368 -0.01381 -0.01380 D11 0.00000 -0.03265 0.00000 -0.13010 -0.13097 -0.13097 D12 3.14159 -0.00007 0.00000 -0.00178 -0.00208 3.13951 D13 -3.14159 -0.03492 0.00000 -0.11343 -0.11299 3.02861 D14 0.00000 -0.00235 0.00000 0.01488 0.01590 0.01590 D15 -0.46376 0.04626 0.00000 0.07865 0.07596 -0.38780 D16 -2.62761 0.04022 0.00000 0.07347 0.07092 -2.55669 D17 -0.00002 0.02978 0.00000 0.11005 0.11200 0.11198 D18 2.14091 0.02594 0.00000 0.11030 0.11082 2.25173 D19 -2.14093 0.02263 0.00000 0.09741 0.09810 -2.04283 D20 3.14158 -0.00098 0.00000 -0.01108 -0.00793 3.13366 D21 -1.00068 -0.00482 0.00000 -0.01084 -0.00910 -1.00978 D22 1.00066 -0.00812 0.00000 -0.02373 -0.02182 0.97884 D23 -1.33573 0.01621 0.00000 0.03398 0.03422 -1.30151 D24 0.80519 0.01237 0.00000 0.03423 0.03304 0.83823 D25 2.80653 0.00907 0.00000 0.02133 0.02032 2.82686 D26 0.20239 0.01937 0.00000 0.06492 0.06767 0.27005 D27 2.26071 0.00808 0.00000 0.04667 0.04995 2.31066 D28 0.00003 0.00257 0.00000 0.01235 0.01245 0.01249 D29 2.13216 0.00597 0.00000 0.01861 0.01847 2.15064 D30 -2.13208 0.00195 0.00000 0.00620 0.00616 -2.12593 D31 -2.13209 -0.00636 0.00000 -0.01688 -0.01635 -2.14844 D32 0.00004 -0.00295 0.00000 -0.01063 -0.01033 -0.01030 D33 2.01898 -0.00697 0.00000 -0.02303 -0.02265 1.99633 D34 2.13216 0.00155 0.00000 0.00867 0.00904 2.14120 D35 -2.01890 0.00496 0.00000 0.01492 0.01506 -2.00384 D36 0.00004 0.00094 0.00000 0.00251 0.00274 0.00278 D37 -0.00004 -0.03379 0.00000 -0.12079 -0.12190 -0.12194 D38 3.14156 -0.00213 0.00000 -0.01067 -0.01120 3.13036 D39 -2.14096 -0.02702 0.00000 -0.10341 -0.10342 -2.24438 D40 1.00064 0.00464 0.00000 0.00672 0.00729 1.00792 D41 2.14088 -0.02646 0.00000 -0.10028 -0.10079 2.04009 D42 -1.00071 0.00520 0.00000 0.00985 0.00991 -0.99080 D43 -0.00001 -0.00296 0.00000 -0.01155 -0.01088 -0.01088 D44 3.14157 0.01183 0.00000 0.04678 0.04845 -3.09316 D45 -3.14155 -0.00909 0.00000 -0.03597 -0.03637 3.10527 D46 0.00003 0.00569 0.00000 0.02237 0.02296 0.02299 D47 0.00003 0.00366 0.00000 0.01357 0.01312 0.01315 D48 3.14159 0.00856 0.00000 0.03305 0.03329 -3.10830 D49 -0.00002 0.00103 0.00000 0.00474 0.00418 0.00416 D50 -3.14159 0.02516 0.00000 0.09602 0.09745 -3.04414 D51 3.14159 -0.01549 0.00000 -0.06045 -0.05882 3.08277 D52 0.00002 0.00864 0.00000 0.03083 0.03445 0.03447 D53 -2.44412 -0.01697 0.00000 -0.05538 -0.05668 -2.50080 D54 -1.56203 -0.01076 0.00000 -0.05644 -0.05791 -1.61995 D55 0.69745 0.00149 0.00000 0.01746 0.01532 0.71276 D56 1.57954 0.00769 0.00000 0.01640 0.01408 1.59362 D57 0.00004 0.00122 0.00000 0.00356 0.00381 0.00385 D58 -3.14156 0.00811 0.00000 0.03033 0.02905 -3.11251 D59 -3.14157 -0.02037 0.00000 -0.07813 -0.07429 3.06733 D60 0.00001 -0.01348 0.00000 -0.05136 -0.04905 -0.04904 D61 -0.00005 -0.00305 0.00000 -0.01075 -0.01067 -0.01071 D62 3.14155 -0.00855 0.00000 -0.03211 -0.03081 3.11075 Item Value Threshold Converged? Maximum Force 0.068880 0.000450 NO RMS Force 0.018010 0.000300 NO Maximum Displacement 0.597079 0.001800 NO RMS Displacement 0.172147 0.001200 NO Predicted change in Energy=-8.789266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462945 0.062532 0.102296 2 6 0 0.532535 1.493451 0.072178 3 6 0 -0.636875 2.181661 0.006603 4 6 0 -2.010096 1.601937 -0.196096 5 6 0 -2.069644 0.095463 -0.184615 6 6 0 -0.748009 -0.554429 0.044241 7 1 0 -0.638941 3.285742 -0.017022 8 1 0 -2.715093 1.984906 0.584963 9 1 0 -2.795845 -0.222908 0.610926 10 1 0 -0.800552 -1.656486 0.062688 11 1 0 1.407423 -0.497457 0.180719 12 1 0 1.518596 1.981676 0.119357 13 1 0 -2.497631 -0.297449 -1.149493 14 1 0 -2.410647 2.004095 -1.168907 15 6 0 -1.979536 1.785386 2.735551 16 6 0 -0.729921 1.401480 1.986269 17 6 0 -0.569485 0.035022 2.099005 18 6 0 -1.722540 -0.474510 2.920204 19 1 0 -0.088613 2.100264 1.522306 20 1 0 0.217638 -0.652566 1.790570 21 8 0 -2.549640 0.613430 3.273555 22 8 0 -2.054855 -1.569708 3.336955 23 8 0 -2.552004 2.835178 2.977847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432927 0.000000 3 C 2.389450 1.358474 0.000000 4 C 2.928265 2.559045 1.504295 0.000000 5 C 2.549002 2.965072 2.538034 1.507694 0.000000 6 C 1.360302 2.415448 2.738605 2.510087 1.490454 7 H 3.408441 2.143039 1.104335 2.178838 3.500411 8 H 3.745453 3.324389 2.166149 1.119705 2.139825 9 H 3.310573 3.783418 3.287600 2.144468 1.123216 10 H 2.133780 3.420427 3.842045 3.485296 2.177402 11 H 1.100807 2.177367 3.374484 4.028508 3.546128 12 H 2.190389 1.101319 2.167663 3.563057 4.065177 13 H 3.234435 3.725816 3.308316 2.180441 1.126295 14 H 3.693665 3.234714 2.135327 1.126293 2.174395 15 C 3.983463 3.672776 3.067072 2.937540 3.375104 16 C 2.600975 2.294777 2.129887 2.538060 2.865882 17 C 2.248003 2.729376 2.998458 3.130187 2.732957 18 C 3.606295 4.131524 4.089374 3.755748 3.175729 19 H 2.544209 1.690242 1.613869 2.625516 3.295041 20 H 1.849814 2.767205 3.456237 3.740645 3.113289 21 O 4.408633 4.530238 4.097682 3.647839 3.529536 22 O 4.412091 5.170716 5.212934 4.748030 3.895443 23 O 5.004626 4.444944 3.594871 3.447965 4.211874 6 7 8 9 10 6 C 0.000000 7 H 3.842207 0.000000 8 H 3.257303 2.522889 0.000000 9 H 2.150505 4.166195 2.209443 0.000000 10 H 1.103464 4.945512 4.147045 2.517322 0.000000 11 H 2.160500 4.305728 4.829149 4.234138 2.496485 12 H 3.402200 2.524708 4.259216 4.869931 4.314844 13 H 2.133592 4.192430 2.874852 1.787055 2.489265 14 H 3.283617 2.471518 1.780202 2.876757 4.184387 15 C 3.772869 3.409534 2.281639 3.035397 4.514497 16 C 2.756335 2.751708 2.498990 2.966184 3.613352 17 C 2.145082 3.879378 3.270780 2.690276 2.657288 18 C 3.037640 4.892952 3.533729 2.558916 3.226845 19 H 3.109159 2.019344 2.791113 3.681962 4.092739 20 H 1.997942 4.417169 4.124398 3.264544 2.242798 21 O 3.877917 4.649723 3.022722 2.801726 4.303661 22 O 3.685188 6.068721 4.543639 3.129564 3.507369 23 O 4.832171 3.582187 2.544691 3.874747 5.633897 11 12 13 14 15 11 H 0.000000 12 H 2.482382 0.000000 13 H 4.130244 4.788994 0.000000 14 H 4.759928 4.135103 2.303269 0.000000 15 C 4.817679 4.372634 4.438490 3.934271 0.000000 16 C 3.381452 2.979567 3.980473 3.625345 1.506766 17 C 2.805623 3.473982 3.792232 4.236317 2.336067 18 C 4.159564 4.937869 4.146631 4.830922 2.281945 19 H 3.284225 2.136692 4.323298 3.555801 2.268634 20 H 2.007802 3.380040 4.017806 4.766995 3.415286 21 O 5.143740 5.326501 4.516166 4.657117 1.409946 22 O 4.806134 5.977861 4.684327 5.762071 3.409401 23 O 5.882810 5.046704 5.181819 4.231578 1.220037 16 17 18 19 20 16 C 0.000000 17 C 1.380456 0.000000 18 C 2.318807 1.504502 0.000000 19 H 1.055858 2.197509 3.354593 0.000000 20 H 2.270523 1.089712 2.252125 2.782773 0.000000 21 O 2.364213 2.373845 1.411583 3.366630 3.385236 22 O 3.522465 2.512768 1.218021 4.541778 2.897703 23 O 2.521647 3.541698 3.412531 2.954149 4.609220 21 22 23 21 O 0.000000 22 O 2.239403 0.000000 23 O 2.241342 4.447374 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.898291 -1.145536 -0.704035 2 6 0 -2.197102 0.224456 -0.999184 3 6 0 -1.812198 1.163758 -0.096403 4 6 0 -1.236255 0.913050 1.270469 5 6 0 -0.945659 -0.533690 1.579723 6 6 0 -1.268502 -1.462161 0.459380 7 1 0 -2.016542 2.233942 -0.276700 8 1 0 -0.290463 1.496187 1.408927 9 1 0 0.140204 -0.625088 1.852050 10 1 0 -1.042967 -2.517820 0.688185 11 1 0 -2.186483 -1.906712 -1.445205 12 1 0 -2.707639 0.468540 -1.944001 13 1 0 -1.509029 -0.870279 2.495071 14 1 0 -1.952709 1.340837 2.026926 15 6 0 1.249293 1.254720 -0.257424 16 6 0 0.071784 0.544227 -0.873068 17 6 0 0.321598 -0.812605 -0.825546 18 6 0 1.664866 -0.987395 -0.170866 19 1 0 -0.751133 1.043995 -1.306514 20 1 0 -0.204267 -1.683047 -1.217040 21 8 0 2.181482 0.283468 0.161671 22 8 0 2.366306 -1.947271 0.094075 23 8 0 1.555190 2.422115 -0.078243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2370808 0.8645721 0.6614663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8916915100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998658 0.027824 0.037469 -0.022455 Ang= 5.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.626474013438E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 1.0013 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 0.021761695 0.010562313 -0.062462973 2 6 0.028140664 -0.019498737 -0.068820958 3 6 -0.027587414 0.022232216 -0.069534150 4 6 0.008953502 0.007910452 -0.014557426 5 6 0.006773954 -0.005556637 -0.007558146 6 6 -0.017872604 -0.018779166 -0.040776259 7 1 0.000641243 0.002924146 -0.000473334 8 1 -0.002004418 0.005898681 0.000332064 9 1 0.000191183 -0.003518032 0.002112732 10 1 0.000151938 -0.002171051 -0.000313722 11 1 0.000761105 -0.001617355 -0.001957841 12 1 -0.001021007 0.000383232 -0.000791846 13 1 0.001911351 0.001485428 -0.000868145 14 1 0.001909480 -0.001214551 -0.001496133 15 6 0.010442644 -0.006902099 0.000265547 16 6 -0.041197491 -0.036827716 0.109260948 17 6 -0.028787078 0.012296005 0.064829619 18 6 0.001924518 0.006539275 -0.002427184 19 1 0.022332659 0.036645575 0.056651164 20 1 0.010442576 -0.006035612 0.040794052 21 8 0.001594790 -0.001367083 -0.000944195 22 8 -0.000548463 -0.000558026 -0.000206712 23 8 0.001085174 -0.002831258 -0.001057100 ------------------------------------------------------------------- Cartesian Forces: Max 0.109260948 RMS 0.026004944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105893202 RMS 0.017971461 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= -3.75D-02 DEPred=-8.79D-02 R= 4.26D-01 Trust test= 4.26D-01 RLast= 5.26D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00640 0.00752 0.00949 0.00983 0.01241 Eigenvalues --- 0.01394 0.01626 0.01742 0.02024 0.02093 Eigenvalues --- 0.02132 0.02400 0.02996 0.03243 0.03571 Eigenvalues --- 0.03891 0.04511 0.05271 0.05763 0.06734 Eigenvalues --- 0.08948 0.09453 0.09748 0.11794 0.12467 Eigenvalues --- 0.12500 0.14837 0.15488 0.15918 0.15999 Eigenvalues --- 0.18798 0.19066 0.21142 0.22504 0.24655 Eigenvalues --- 0.24966 0.24992 0.25928 0.29599 0.30956 Eigenvalues --- 0.31007 0.31007 0.31007 0.31131 0.32121 Eigenvalues --- 0.32286 0.33230 0.33555 0.33561 0.33690 Eigenvalues --- 0.33693 0.34754 0.37121 0.41305 0.42962 Eigenvalues --- 0.43046 0.49177 0.53843 0.71816 0.96932 Eigenvalues --- 0.971761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.57017827D-02 EMin= 6.40467537D-03 Quartic linear search produced a step of -0.09975. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.11636856 RMS(Int)= 0.00457743 Iteration 2 RMS(Cart)= 0.00782777 RMS(Int)= 0.00108430 Iteration 3 RMS(Cart)= 0.00006566 RMS(Int)= 0.00108407 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00108407 Iteration 1 RMS(Cart)= 0.00048999 RMS(Int)= 0.00013524 Iteration 2 RMS(Cart)= 0.00015510 RMS(Int)= 0.00014971 Iteration 3 RMS(Cart)= 0.00005971 RMS(Int)= 0.00016180 Iteration 4 RMS(Cart)= 0.00002318 RMS(Int)= 0.00016724 Iteration 5 RMS(Cart)= 0.00000900 RMS(Int)= 0.00016945 Iteration 6 RMS(Cart)= 0.00000349 RMS(Int)= 0.00017032 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00017066 Iteration 8 RMS(Cart)= 0.00000053 RMS(Int)= 0.00017079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70784 -0.01710 0.00279 -0.03875 -0.03629 2.67155 R2 2.57060 0.00051 -0.00344 0.02342 0.02002 2.59062 R3 2.08022 0.00134 -0.00017 0.00268 0.00251 2.08273 R4 2.56714 0.00710 -0.00309 0.02594 0.02381 2.59095 R5 2.08119 -0.00078 -0.00026 0.00087 0.00061 2.08180 R6 3.19410 0.07178 0.00135 0.20125 0.20173 3.39583 R7 2.84271 -0.01486 -0.00424 0.01151 0.00688 2.84958 R8 2.08689 0.00293 -0.00061 0.00750 0.00689 2.09378 R9 4.02490 0.07873 0.00000 0.00000 0.00000 4.02490 R10 3.04977 0.02529 -0.00798 0.08823 0.08095 3.13072 R11 2.84913 0.00630 0.00258 -0.00838 -0.00602 2.84311 R12 2.11594 0.00351 0.00110 -0.00300 -0.00189 2.11404 R13 2.12838 0.00018 -0.00014 0.00115 0.00101 2.12940 R14 2.81655 -0.00089 -0.00163 0.01073 0.00930 2.82585 R15 2.12257 0.00237 0.00044 0.00000 0.00044 2.12301 R16 2.12839 -0.00050 -0.00014 0.00031 0.00017 2.12856 R17 2.08524 0.00216 -0.00045 0.00550 0.00505 2.09030 R18 4.05362 0.10589 0.00000 0.00000 0.00000 4.05362 R19 2.84738 -0.00697 -0.00176 0.00379 0.00179 2.84917 R20 2.66441 -0.00497 -0.00013 -0.00443 -0.00473 2.65968 R21 2.30554 -0.00316 -0.00066 0.00328 0.00261 2.30815 R22 2.60868 0.02371 -0.00599 0.06124 0.05559 2.66428 R23 1.99528 0.07019 0.00653 0.02798 0.03609 2.03138 R24 2.84310 -0.00624 -0.00133 0.00182 0.00074 2.84383 R25 2.05926 -0.00020 0.00015 -0.00123 -0.00108 2.05818 R26 2.66750 -0.01086 -0.00044 -0.00778 -0.00806 2.65944 R27 2.30173 0.00058 -0.00028 0.00228 0.00200 2.30373 A1 2.08892 -0.00692 0.00173 -0.02679 -0.02697 2.06195 A2 2.05762 0.00450 -0.00075 0.01458 0.01352 2.07114 A3 2.13661 0.00230 -0.00098 0.01165 0.01042 2.14703 A4 2.05455 0.00454 0.00516 -0.02391 -0.02011 2.03444 A5 2.07747 -0.00878 -0.00273 0.00320 0.00097 2.07844 A6 1.89930 -0.00765 -0.00026 -0.01858 -0.02091 1.87839 A7 2.15103 0.00419 -0.00242 0.02022 0.01825 2.16928 A8 1.70432 0.01731 0.00522 0.01470 0.02064 1.72496 A9 2.21066 0.00613 -0.00570 0.04241 0.03626 2.24692 A10 2.10497 -0.01255 0.00132 -0.02999 -0.02944 2.07553 A11 1.96135 0.00555 0.00500 -0.02201 -0.01766 1.94369 A12 2.00119 -0.02044 -0.01699 0.02783 0.00743 2.00862 A13 1.64201 -0.00009 0.00228 -0.01234 -0.00734 1.63467 A14 2.00435 -0.01062 0.00190 -0.03110 -0.03083 1.97352 A15 1.92726 -0.00142 -0.00411 0.01405 0.01042 1.93768 A16 1.87909 0.00562 0.00070 0.00993 0.01105 1.89013 A17 1.88764 0.00505 0.00151 -0.00720 -0.00607 1.88158 A18 1.92763 0.00393 -0.00248 0.03110 0.03005 1.95768 A19 1.83015 -0.00185 0.00255 -0.01506 -0.01276 1.81739 A20 1.98431 0.00343 0.00390 -0.01948 -0.01650 1.96781 A21 1.89035 -0.00135 0.00123 -0.00917 -0.00766 1.88269 A22 1.93591 0.00100 -0.00331 0.02403 0.02100 1.95691 A23 1.91873 -0.00004 -0.00326 0.02072 0.01749 1.93622 A24 1.89271 -0.00431 -0.00066 -0.00622 -0.00628 1.88643 A25 1.83610 0.00114 0.00196 -0.00869 -0.00681 1.82929 A26 2.21201 0.00159 -0.00584 0.03806 0.03058 2.24259 A27 2.08822 -0.00137 0.00299 -0.02306 -0.02061 2.06761 A28 1.97776 -0.00111 0.00336 -0.02449 -0.02180 1.95596 A29 1.88947 0.01211 0.00001 0.01691 0.01657 1.90604 A30 2.35623 -0.00590 -0.00054 -0.00469 -0.00506 2.35118 A31 2.03724 -0.00614 0.00055 -0.01213 -0.01140 2.02584 A32 1.88386 -0.01578 0.00007 -0.02072 -0.01969 1.86417 A33 2.15749 -0.03100 -0.00343 -0.04098 -0.04325 2.11425 A34 2.24005 0.04686 0.00354 0.06100 0.06259 2.30264 A35 1.86580 0.00289 0.00187 -0.00634 -0.00546 1.86033 A36 2.32597 0.01438 -0.00504 0.05766 0.05008 2.37605 A37 2.08793 -0.01855 0.00351 -0.06024 -0.05752 2.03041 A38 1.90147 0.00226 -0.00118 0.01032 0.00945 1.91092 A39 2.34672 -0.00096 0.00041 -0.00389 -0.00378 2.34294 A40 2.03476 -0.00139 0.00080 -0.00700 -0.00641 2.02835 A41 1.94186 0.02969 0.00472 0.02670 0.02705 1.96890 A42 1.81288 0.00615 0.00167 -0.06560 -0.06250 1.75038 A43 1.88409 -0.00151 -0.00077 -0.00036 -0.00108 1.88301 D1 0.01765 -0.01236 -0.00176 -0.04771 -0.04929 -0.03164 D2 -3.14114 -0.01519 -0.00005 -0.07831 -0.07859 3.06345 D3 1.21364 -0.02679 -0.00494 -0.08556 -0.09041 1.12324 D4 -3.11555 0.00288 -0.00260 0.02594 0.02377 -3.09178 D5 0.00884 0.00005 -0.00088 -0.00466 -0.00553 0.00331 D6 -1.91956 -0.01155 -0.00577 -0.01191 -0.01735 -1.93690 D7 0.11200 0.01861 -0.01117 0.14723 0.13681 0.24881 D8 3.13659 0.00862 0.00050 0.03865 0.03960 -3.10700 D9 -3.03838 0.00267 -0.01029 0.07012 0.06036 -2.97802 D10 -0.01380 -0.00732 0.00138 -0.03846 -0.03686 -0.05065 D11 -0.13097 -0.00412 0.01306 -0.08720 -0.07396 -0.20493 D12 3.13951 0.00465 0.00021 0.01394 0.01284 -3.13083 D13 3.02861 -0.00102 0.01127 -0.05500 -0.04275 2.98585 D14 0.01590 0.00774 -0.00159 0.04614 0.04405 0.05995 D15 -0.38780 -0.02921 -0.00758 -0.10532 -0.11340 -0.50120 D16 -2.55669 -0.02501 -0.00707 -0.10900 -0.11640 -2.67309 D17 0.11198 0.01267 -0.01117 0.12049 0.10968 0.22167 D18 2.25173 0.01041 -0.01106 0.09905 0.08735 2.33908 D19 -2.04283 0.01058 -0.00979 0.09388 0.08376 -1.95907 D20 3.13366 0.00336 0.00079 0.02542 0.02707 -3.12246 D21 -1.00978 0.00109 0.00091 0.00398 0.00473 -1.00505 D22 0.97884 0.00126 0.00218 -0.00119 0.00115 0.97999 D23 -1.30151 -0.00487 -0.00341 0.01265 0.01163 -1.28988 D24 0.83823 -0.00714 -0.00330 -0.00879 -0.01070 0.82753 D25 2.82686 -0.00697 -0.00203 -0.01396 -0.01429 2.81257 D26 0.27005 -0.01728 -0.00675 -0.03195 -0.03729 0.23276 D27 2.31066 -0.01738 -0.00498 -0.05522 -0.05927 2.25139 D28 0.01249 -0.00654 -0.00124 -0.02475 -0.02563 -0.01315 D29 2.15064 -0.00527 -0.00184 -0.01798 -0.01981 2.13083 D30 -2.12593 -0.00415 -0.00061 -0.02065 -0.02110 -2.14702 D31 -2.14844 -0.00112 0.00163 -0.01561 -0.01350 -2.16194 D32 -0.01030 0.00015 0.00103 -0.00884 -0.00767 -0.01796 D33 1.99633 0.00127 0.00226 -0.01151 -0.00896 1.98737 D34 2.14120 -0.00380 -0.00090 -0.01008 -0.01069 2.13051 D35 -2.00384 -0.00254 -0.00150 -0.00331 -0.00486 -2.00870 D36 0.00278 -0.00141 -0.00027 -0.00598 -0.00615 -0.00337 D37 -0.12194 -0.00876 0.01216 -0.10494 -0.09320 -0.21514 D38 3.13036 0.00072 0.00112 -0.00196 -0.00085 3.12951 D39 -2.24438 -0.00937 0.01032 -0.09480 -0.08453 -2.32890 D40 1.00792 0.00011 -0.00073 0.00817 0.00782 1.01574 D41 2.04009 -0.00833 0.01005 -0.09206 -0.08219 1.95790 D42 -0.99080 0.00115 -0.00099 0.01091 0.01015 -0.98064 D43 -0.01088 -0.00205 0.00108 -0.01109 -0.00944 -0.02032 D44 -3.09316 -0.00535 -0.00483 -0.00189 -0.00667 -3.09983 D45 3.10527 0.00176 0.00363 -0.00675 -0.00296 3.10231 D46 0.02299 -0.00154 -0.00229 0.00245 -0.00019 0.02280 D47 0.01315 0.00188 -0.00131 0.01303 0.01113 0.02428 D48 -3.10830 -0.00108 -0.00332 0.00956 0.00600 -3.10231 D49 0.00416 0.00140 -0.00042 0.00466 0.00398 0.00814 D50 -3.04414 0.01977 -0.00972 0.12794 0.12095 -2.92318 D51 3.08277 0.00127 0.00587 -0.00987 -0.00448 3.07829 D52 0.03447 0.01964 -0.00344 0.11341 0.11250 0.14696 D53 -2.50080 0.01717 0.00565 0.05907 0.06544 -2.43536 D54 -1.61995 0.00582 0.00578 0.00229 0.00521 -1.61474 D55 0.71276 0.01620 -0.00153 0.07420 0.07339 0.78615 D56 1.59362 0.00485 -0.00140 0.01743 0.01316 1.60678 D57 0.00385 -0.00036 -0.00038 0.00313 0.00257 0.00642 D58 -3.11251 0.00440 -0.00290 0.03279 0.02833 -3.08419 D59 3.06733 -0.01384 0.00741 -0.09307 -0.08140 2.98593 D60 -0.04904 -0.00909 0.00489 -0.06341 -0.05564 -0.10468 D61 -0.01071 -0.00092 0.00106 -0.01014 -0.00851 -0.01923 D62 3.11075 -0.00472 0.00307 -0.03381 -0.02909 3.08166 Item Value Threshold Converged? Maximum Force 0.061832 0.000450 NO RMS Force 0.013071 0.000300 NO Maximum Displacement 0.501984 0.001800 NO RMS Displacement 0.118985 0.001200 NO Predicted change in Energy=-5.295003D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566497 0.129365 -0.058124 2 6 0 0.574881 1.542874 -0.034953 3 6 0 -0.646294 2.162210 0.035694 4 6 0 -2.019036 1.565235 -0.146144 5 6 0 -2.013435 0.060753 -0.139080 6 6 0 -0.642198 -0.511567 0.029170 7 1 0 -0.685726 3.269446 0.045668 8 1 0 -2.715781 1.908528 0.658960 9 1 0 -2.695664 -0.282666 0.684792 10 1 0 -0.652548 -1.617541 0.045091 11 1 0 1.530377 -0.405023 -0.066431 12 1 0 1.540752 2.072660 -0.029005 13 1 0 -2.458888 -0.369516 -1.079924 14 1 0 -2.464504 1.984299 -1.092550 15 6 0 -1.956457 1.821002 2.737367 16 6 0 -0.721019 1.359076 2.006940 17 6 0 -0.680183 -0.045448 2.122653 18 6 0 -1.895852 -0.446924 2.913644 19 1 0 -0.035735 2.064296 1.572673 20 1 0 0.053513 -0.827939 1.933899 21 8 0 -2.638930 0.700700 3.247315 22 8 0 -2.320494 -1.506612 3.341308 23 8 0 -2.454066 2.909501 2.981134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413724 0.000000 3 C 2.368992 1.371072 0.000000 4 C 2.958792 2.596395 1.507934 0.000000 5 C 2.582114 2.984444 2.513114 1.504509 0.000000 6 C 1.370897 2.388749 2.673789 2.497904 1.495376 7 H 3.382151 2.139318 1.107983 2.172290 3.477449 8 H 3.801708 3.382850 2.176141 1.118703 2.131767 9 H 3.370963 3.814065 3.255559 2.136122 1.123449 10 H 2.132699 3.391344 3.779768 3.468995 2.168549 11 H 1.102136 2.169854 3.367345 4.060369 3.575028 12 H 2.174032 1.101642 2.189835 3.597678 4.085600 13 H 3.232014 3.735365 3.307527 2.192869 1.126387 14 H 3.701052 3.248266 2.147202 1.126828 2.193763 15 C 4.128160 3.764410 3.021917 2.895508 3.372783 16 C 2.726606 2.425379 2.129887 2.522523 2.821593 17 C 2.518047 2.958583 3.038141 3.087760 2.627599 18 C 3.902138 4.331055 4.080634 3.664186 3.096883 19 H 2.601181 1.796996 1.656705 2.671493 3.294780 20 H 2.268863 3.125533 3.610250 3.788049 3.059296 21 O 4.639732 4.670238 4.052298 3.556298 3.502635 22 O 4.750503 5.392745 5.214431 4.657193 3.829363 23 O 5.107842 4.487646 3.535831 3.431643 4.247971 6 7 8 9 10 6 C 0.000000 7 H 3.781300 0.000000 8 H 3.248576 2.519791 0.000000 9 H 2.167708 4.131081 2.191439 0.000000 10 H 1.106137 4.887100 4.131215 2.522981 0.000000 11 H 2.177286 4.292482 4.889639 4.294034 2.499560 12 H 3.383325 2.528849 4.314894 4.899417 4.293441 13 H 2.133220 4.201560 2.877359 1.782646 2.467000 14 H 3.287614 2.472083 1.771065 2.889898 4.189352 15 C 3.808213 3.310285 2.214499 3.030662 4.557643 16 C 2.723434 2.738128 2.469418 2.888359 3.565641 17 C 2.145082 3.911831 3.178692 2.487143 2.605476 18 C 3.145793 4.847793 3.362148 2.373703 3.338375 19 H 3.063538 2.051004 2.835803 3.656745 4.033595 20 H 2.052339 4.571702 4.096671 3.068479 2.165546 21 O 3.976554 4.545768 2.857331 2.745315 4.424274 22 O 3.844093 6.028635 4.360554 2.948878 3.695863 23 O 4.868332 3.445801 2.542230 3.939732 5.688579 11 12 13 14 15 11 H 0.000000 12 H 2.477986 0.000000 13 H 4.116147 4.802683 0.000000 14 H 4.766640 4.144998 2.353856 0.000000 15 C 4.997447 4.466164 4.429731 3.866916 0.000000 16 C 3.532661 3.125681 3.941694 3.610746 1.507716 17 C 3.131765 3.748142 3.677677 4.200144 2.343158 18 C 4.541106 5.178584 4.033806 4.720573 2.275574 19 H 3.352149 2.247389 4.339513 3.606762 2.259397 20 H 2.522163 3.805042 3.950372 4.838232 3.420882 21 O 5.439361 5.485097 4.461253 4.529071 1.407443 22 O 5.258839 6.251354 4.567213 5.645025 3.401513 23 O 6.012445 5.071470 5.219595 4.177441 1.221420 16 17 18 19 20 16 C 0.000000 17 C 1.409875 0.000000 18 C 2.337516 1.504892 0.000000 19 H 1.074958 2.273502 3.400656 0.000000 20 H 2.321265 1.089142 2.214745 2.916071 0.000000 21 O 2.377051 2.378716 1.407317 3.382372 3.363190 22 O 3.542743 2.512119 1.219080 4.593428 2.842060 23 O 2.521175 3.551813 3.403196 2.923432 4.620942 21 22 23 21 O 0.000000 22 O 2.232143 0.000000 23 O 2.232449 4.432790 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 -2.170442 -1.007874 -0.706487 2 6 0 -2.351403 0.384691 -0.869683 3 6 0 -1.737241 1.194789 0.050308 4 6 0 -1.086951 0.815155 1.356779 5 6 0 -0.875316 -0.667374 1.501231 6 6 0 -1.374072 -1.440230 0.322212 7 1 0 -1.861725 2.292473 -0.034659 8 1 0 -0.092763 1.315325 1.470433 9 1 0 0.222252 -0.844838 1.662442 10 1 0 -1.201894 -2.527077 0.434715 11 1 0 -2.609028 -1.689181 -1.453592 12 1 0 -2.926639 0.752280 -1.734319 13 1 0 -1.372179 -1.078808 2.424592 14 1 0 -1.706263 1.240058 2.196809 15 6 0 1.266709 1.237639 -0.275937 16 6 0 0.069062 0.539011 -0.868193 17 6 0 0.339606 -0.843889 -0.821931 18 6 0 1.697487 -0.995177 -0.191081 19 1 0 -0.753040 1.096792 -1.278759 20 1 0 -0.095367 -1.744040 -1.254084 21 8 0 2.208467 0.275245 0.133678 22 8 0 2.426450 -1.944301 0.041155 23 8 0 1.581585 2.404877 -0.101944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660800 0.8333877 0.6412583 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0572014031 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.024082 -0.017251 0.010941 Ang= -3.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.267457861742E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 1.0006 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 -0.000912084 -0.005912351 -0.018908260 2 6 0.004722928 -0.003804216 -0.047417620 3 6 -0.020623338 0.028148792 -0.058261545 4 6 0.012927198 0.007974236 -0.015111968 5 6 0.007948329 -0.005962743 -0.011332188 6 6 -0.006003470 -0.022766413 -0.030192418 7 1 0.000484143 0.001344482 0.001531971 8 1 -0.002772565 0.007021269 0.000050107 9 1 -0.000161725 -0.004888503 -0.000045205 10 1 0.000655248 -0.001656733 -0.000919447 11 1 -0.003651813 -0.001945462 -0.000223571 12 1 -0.003616554 0.002402929 -0.000570520 13 1 0.001875626 0.003140778 -0.001466797 14 1 0.003454324 -0.003119958 -0.001785249 15 6 0.007850700 -0.003200477 0.000681857 16 6 -0.024817157 -0.055101471 0.086199662 17 6 -0.014323001 0.039443836 0.033996275 18 6 0.003891509 0.004400731 -0.001385611 19 1 0.018809080 0.015325102 0.051054589 20 1 0.009754363 0.002832474 0.018091574 21 8 0.002014012 0.000027675 -0.001034740 22 8 -0.000100426 -0.000502147 -0.001554513 23 8 0.002594672 -0.003201830 -0.001396383 ------------------------------------------------------------------- Cartesian Forces: Max 0.086199662 RMS 0.019916191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063296394 RMS 0.010400406 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= -3.59D-02 DEPred=-5.30D-02 R= 6.78D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-01 DXNew= 5.0454D-01 1.5510D+00 Trust test= 6.78D-01 RLast= 5.17D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.00761 0.00951 0.00985 0.01254 Eigenvalues --- 0.01422 0.01640 0.01781 0.02101 0.02128 Eigenvalues --- 0.02358 0.02741 0.03141 0.03571 0.03803 Eigenvalues --- 0.04090 0.04442 0.05277 0.05804 0.06909 Eigenvalues --- 0.08687 0.09268 0.09621 0.11597 0.12332 Eigenvalues --- 0.12474 0.15190 0.15716 0.15843 0.16100 Eigenvalues --- 0.18811 0.20379 0.22393 0.23791 0.24726 Eigenvalues --- 0.24973 0.25056 0.26894 0.29667 0.31006 Eigenvalues --- 0.31007 0.31007 0.31025 0.31134 0.32091 Eigenvalues --- 0.32727 0.33524 0.33561 0.33684 0.33692 Eigenvalues --- 0.34396 0.34762 0.38033 0.41483 0.42997 Eigenvalues --- 0.44111 0.51594 0.54214 0.69653 0.96926 Eigenvalues --- 0.969381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.68902614D-02 EMin= 6.03741077D-03 Quartic linear search produced a step of 0.39483. Iteration 1 RMS(Cart)= 0.09289261 RMS(Int)= 0.01074881 Iteration 2 RMS(Cart)= 0.01875263 RMS(Int)= 0.00210159 Iteration 3 RMS(Cart)= 0.00015713 RMS(Int)= 0.00209740 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00209740 Iteration 1 RMS(Cart)= 0.00104755 RMS(Int)= 0.00033733 Iteration 2 RMS(Cart)= 0.00037406 RMS(Int)= 0.00037427 Iteration 3 RMS(Cart)= 0.00014332 RMS(Int)= 0.00040477 Iteration 4 RMS(Cart)= 0.00005481 RMS(Int)= 0.00041823 Iteration 5 RMS(Cart)= 0.00002094 RMS(Int)= 0.00042360 Iteration 6 RMS(Cart)= 0.00000800 RMS(Int)= 0.00042569 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00042649 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00042680 Iteration 9 RMS(Cart)= 0.00000045 RMS(Int)= 0.00042691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67155 0.01445 -0.01433 0.05168 0.03600 2.70755 R2 2.59062 0.00134 0.00791 -0.00144 0.00639 2.59701 R3 2.08273 -0.00225 0.00099 -0.00769 -0.00670 2.07604 R4 2.59095 -0.00147 0.00940 -0.00786 -0.00338 2.58757 R5 2.08180 -0.00202 0.00024 -0.00628 -0.00604 2.07576 R6 3.39583 0.03645 0.07965 0.25549 0.33609 3.73192 R7 2.84958 -0.01063 0.00271 -0.03185 -0.02995 2.81963 R8 2.09378 0.00134 0.00272 0.00226 0.00499 2.09877 R9 4.02490 0.05739 0.00000 0.00000 0.00000 4.02490 R10 3.13072 0.03701 0.03196 0.11613 0.15344 3.28416 R11 2.84311 0.01185 -0.00238 0.03763 0.03527 2.87838 R12 2.11404 0.00392 -0.00075 0.01298 0.01223 2.12628 R13 2.12940 -0.00103 0.00040 -0.00366 -0.00326 2.12613 R14 2.82585 -0.00558 0.00367 -0.02117 -0.01670 2.80915 R15 2.12301 0.00156 0.00017 0.00477 0.00495 2.12796 R16 2.12856 -0.00072 0.00007 -0.00235 -0.00229 2.12628 R17 2.09030 0.00164 0.00199 0.00369 0.00569 2.09598 R18 4.05362 0.06330 0.00000 0.00000 0.00000 4.05362 R19 2.84917 -0.01122 0.00071 -0.03734 -0.03714 2.81203 R20 2.65968 -0.00320 -0.00187 -0.00441 -0.00700 2.65268 R21 2.30815 -0.00419 0.00103 -0.00525 -0.00422 2.30393 R22 2.66428 -0.03031 0.02195 -0.07652 -0.05317 2.61110 R23 2.03138 0.01880 0.01425 -0.01731 0.00162 2.03299 R24 2.84383 -0.00572 0.00029 -0.01751 -0.01646 2.82737 R25 2.05818 0.00140 -0.00043 0.00448 0.00406 2.06224 R26 2.65944 -0.00303 -0.00318 -0.00151 -0.00462 2.65482 R27 2.30373 -0.00007 0.00079 -0.00056 0.00023 2.30396 A1 2.06195 0.00438 -0.01065 0.02760 0.01101 2.07296 A2 2.07114 0.00106 0.00534 0.00429 0.01142 2.08256 A3 2.14703 -0.00549 0.00411 -0.03379 -0.02798 2.11906 A4 2.03444 0.00377 -0.00794 0.01008 0.00019 2.03463 A5 2.07844 0.00268 0.00038 0.01202 0.01390 2.09234 A6 1.87839 0.00221 -0.00826 0.01507 0.00001 1.87840 A7 2.16928 -0.00640 0.00720 -0.02355 -0.01713 2.15215 A8 1.72496 -0.00729 0.00815 -0.02550 -0.01301 1.71195 A9 2.24692 -0.00924 0.01432 -0.05823 -0.04914 2.19778 A10 2.07553 0.00541 -0.01162 0.02644 0.01067 2.08620 A11 1.94369 0.00243 -0.00697 0.00984 0.00002 1.94371 A12 2.00862 0.00469 0.00293 0.05777 0.06031 2.06893 A13 1.63467 -0.00262 -0.00290 -0.03175 -0.03035 1.60432 A14 1.97352 0.00525 -0.01217 0.02707 0.00990 1.98343 A15 1.93768 -0.00321 0.00411 -0.02048 -0.01405 1.92362 A16 1.89013 -0.00227 0.00436 -0.01562 -0.01064 1.87949 A17 1.88158 -0.00017 -0.00239 0.01327 0.01093 1.89251 A18 1.95768 -0.00089 0.01187 -0.01112 0.00390 1.96158 A19 1.81739 0.00086 -0.00504 0.00452 -0.00140 1.81599 A20 1.96781 0.00534 -0.00652 0.01756 0.00795 1.97576 A21 1.88269 0.00003 -0.00303 0.01212 0.01013 1.89282 A22 1.95691 -0.00172 0.00829 -0.01127 -0.00217 1.95474 A23 1.93622 -0.00326 0.00690 -0.02044 -0.01366 1.92257 A24 1.88643 -0.00175 -0.00248 -0.00436 -0.00482 1.88162 A25 1.82929 0.00094 -0.00269 0.00483 0.00168 1.83096 A26 2.24259 -0.01261 0.01207 -0.06804 -0.06222 2.18037 A27 2.06761 0.00483 -0.00814 0.01903 0.00783 2.07544 A28 1.95596 0.00619 -0.00861 0.02870 0.01701 1.97297 A29 1.90604 -0.00132 0.00654 -0.01093 -0.00509 1.90094 A30 2.35118 -0.00069 -0.00200 -0.00053 -0.00229 2.34889 A31 2.02584 0.00202 -0.00450 0.01177 0.00750 2.03334 A32 1.86417 0.00604 -0.00778 0.02612 0.02030 1.88447 A33 2.11425 0.00802 -0.01708 0.07048 0.05453 2.16877 A34 2.30264 -0.01410 0.02471 -0.09670 -0.07498 2.22766 A35 1.86033 0.00191 -0.00216 -0.00054 -0.00531 1.85502 A36 2.37605 -0.00309 0.01977 -0.03446 -0.02045 2.35560 A37 2.03041 -0.00020 -0.02271 0.01477 -0.01277 2.01764 A38 1.91092 -0.00126 0.00373 -0.00392 0.00093 1.91185 A39 2.34294 -0.00023 -0.00149 -0.00213 -0.00443 2.33851 A40 2.02835 0.00142 -0.00253 0.00521 0.00193 2.03028 A41 1.96890 -0.00258 0.01068 -0.08996 -0.08299 1.88592 A42 1.75038 0.00847 -0.02468 -0.05768 -0.08350 1.66688 A43 1.88301 -0.00540 -0.00043 -0.01120 -0.01174 1.87127 D1 -0.03164 -0.00148 -0.01946 0.00992 -0.00951 -0.04115 D2 3.06345 -0.00063 -0.03103 -0.02367 -0.05654 3.00691 D3 1.12324 0.00556 -0.03570 -0.00875 -0.04768 1.07555 D4 -3.09178 -0.00048 0.00938 0.03672 0.04766 -3.04412 D5 0.00331 0.00037 -0.00218 0.00313 0.00063 0.00395 D6 -1.93690 0.00656 -0.00685 0.01805 0.00949 -1.92741 D7 0.24881 0.00861 0.05402 0.11396 0.16742 0.41623 D8 -3.10700 -0.00031 0.01563 -0.00781 0.00820 -3.09881 D9 -2.97802 0.00792 0.02383 0.08799 0.11101 -2.86701 D10 -0.05065 -0.00101 -0.01455 -0.03379 -0.04821 -0.09886 D11 -0.20493 -0.00747 -0.02920 -0.13368 -0.16258 -0.36751 D12 -3.13083 0.00088 0.00507 0.00134 0.00489 -3.12594 D13 2.98585 -0.00865 -0.01688 -0.09926 -0.11473 2.87113 D14 0.05995 -0.00030 0.01739 0.03576 0.05275 0.11270 D15 -0.50120 0.00562 -0.04477 -0.02682 -0.07034 -0.57155 D16 -2.67309 0.00529 -0.04596 -0.03392 -0.07959 -2.75269 D17 0.22167 0.00798 0.04331 0.12492 0.16743 0.38909 D18 2.33908 0.00912 0.03449 0.14634 0.17825 2.51733 D19 -1.95907 0.00716 0.03307 0.13206 0.16349 -1.79558 D20 -3.12246 0.00057 0.01069 0.00058 0.01314 -3.10932 D21 -1.00505 0.00172 0.00187 0.02199 0.02396 -0.98109 D22 0.97999 -0.00024 0.00045 0.00771 0.00920 0.98919 D23 -1.28988 0.00129 0.00459 -0.00187 0.00791 -1.28197 D24 0.82753 0.00243 -0.00423 0.01954 0.01873 0.84626 D25 2.81257 0.00047 -0.00564 0.00526 0.00397 2.81654 D26 0.23276 0.00099 -0.01472 0.01924 0.00706 0.23982 D27 2.25139 0.00371 -0.02340 0.03011 0.00727 2.25866 D28 -0.01315 -0.00030 -0.01012 -0.00066 -0.00899 -0.02213 D29 2.13083 -0.00090 -0.00782 -0.00649 -0.01386 2.11697 D30 -2.14702 -0.00068 -0.00833 0.00047 -0.00693 -2.15396 D31 -2.16194 0.00044 -0.00533 -0.00204 -0.00560 -2.16754 D32 -0.01796 -0.00017 -0.00303 -0.00786 -0.01047 -0.02844 D33 1.98737 0.00005 -0.00354 -0.00091 -0.00355 1.98382 D34 2.13051 -0.00002 -0.00422 -0.00938 -0.01255 2.11796 D35 -2.00870 -0.00062 -0.00192 -0.01520 -0.01742 -2.02612 D36 -0.00337 -0.00040 -0.00243 -0.00825 -0.01049 -0.01386 D37 -0.21514 -0.00753 -0.03680 -0.11326 -0.15006 -0.36519 D38 3.12951 0.00089 -0.00034 0.00225 0.00130 3.13081 D39 -2.32890 -0.00897 -0.03337 -0.12647 -0.15877 -2.48768 D40 1.01574 -0.00054 0.00309 -0.01095 -0.00742 1.00832 D41 1.95790 -0.00737 -0.03245 -0.11889 -0.15095 1.80695 D42 -0.98064 0.00105 0.00401 -0.00337 0.00040 -0.98024 D43 -0.02032 -0.00163 -0.00373 -0.02261 -0.02597 -0.04629 D44 -3.09983 -0.00044 -0.00263 -0.01686 -0.02026 -3.12009 D45 3.10231 -0.00047 -0.00117 -0.00016 -0.00104 3.10127 D46 0.02280 0.00072 -0.00008 0.00558 0.00466 0.02746 D47 0.02428 0.00127 0.00439 0.01746 0.02122 0.04550 D48 -3.10231 0.00038 0.00237 -0.00020 0.00147 -3.10084 D49 0.00814 0.00115 0.00157 0.01759 0.01886 0.02701 D50 -2.92318 0.00975 0.04776 0.14273 0.19021 -2.73298 D51 3.07829 0.00103 -0.00177 0.02024 0.01956 3.09785 D52 0.14696 0.00964 0.04442 0.14538 0.19090 0.33786 D53 -2.43536 0.00698 0.02584 0.11205 0.13399 -2.30137 D54 -1.61474 -0.00035 0.00206 0.04057 0.04323 -1.57151 D55 0.78615 0.00735 0.02898 0.11186 0.13552 0.92167 D56 1.60678 0.00002 0.00519 0.04039 0.04476 1.65154 D57 0.00642 -0.00032 0.00101 -0.00734 -0.00607 0.00035 D58 -3.08419 0.00154 0.01118 0.01442 0.02504 -3.05915 D59 2.98593 -0.00743 -0.03214 -0.11028 -0.14049 2.84544 D60 -0.10468 -0.00556 -0.02197 -0.08851 -0.10938 -0.21406 D61 -0.01923 -0.00060 -0.00336 -0.00670 -0.00984 -0.02907 D62 3.08166 -0.00213 -0.01149 -0.02426 -0.03501 3.04664 Item Value Threshold Converged? Maximum Force 0.030348 0.000450 NO RMS Force 0.006473 0.000300 NO Maximum Displacement 0.434715 0.001800 NO RMS Displacement 0.098894 0.001200 NO Predicted change in Energy=-3.005092D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.502032 0.079328 -0.115811 2 6 0 0.550565 1.511152 -0.096529 3 6 0 -0.638229 2.161810 0.099295 4 6 0 -1.996947 1.593864 -0.140780 5 6 0 -2.035203 0.071330 -0.118719 6 6 0 -0.701602 -0.544804 0.108618 7 1 0 -0.659566 3.272192 0.108051 8 1 0 -2.721058 1.979138 0.629447 9 1 0 -2.755341 -0.255492 0.682914 10 1 0 -0.734243 -1.653155 0.135055 11 1 0 1.439608 -0.489984 -0.176962 12 1 0 1.519263 2.026620 -0.146521 13 1 0 -2.452407 -0.353664 -1.073363 14 1 0 -2.378325 2.018138 -1.110520 15 6 0 -2.003407 1.791554 2.713646 16 6 0 -0.710127 1.403385 2.088275 17 6 0 -0.591260 0.029350 2.172485 18 6 0 -1.844500 -0.460893 2.826400 19 1 0 0.013576 2.103377 1.709276 20 1 0 0.242617 -0.674557 2.163941 21 8 0 -2.680930 0.629969 3.116339 22 8 0 -2.230254 -1.553684 3.205163 23 8 0 -2.565052 2.851737 2.930397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432776 0.000000 3 C 2.383946 1.369283 0.000000 4 C 2.922214 2.549238 1.492083 0.000000 5 C 2.537249 2.959692 2.523722 1.523175 0.000000 6 C 1.374279 2.415980 2.707371 2.512770 1.486537 7 H 3.404968 2.146516 1.110621 2.160391 3.491321 8 H 3.814839 3.383721 2.156990 1.125177 2.160991 9 H 3.370541 3.828522 3.265903 2.161886 1.126067 10 H 2.143083 3.423040 3.816341 3.494802 2.175028 11 H 1.098592 2.191212 3.380198 4.019159 3.520337 12 H 2.197191 1.098446 2.175655 3.542745 4.056866 13 H 3.135776 3.667367 3.315716 2.206812 1.125177 14 H 3.611770 3.140638 2.124200 1.125101 2.211665 15 C 4.149068 3.807687 2.972479 2.861271 3.313982 16 C 2.842614 2.524743 2.129887 2.580867 2.898451 17 C 2.536550 2.940736 2.974510 3.126477 2.708570 18 C 3.801928 4.262489 3.971242 3.612399 2.998892 19 H 2.768810 1.974847 1.737902 2.779301 3.415886 20 H 2.415141 3.159411 3.617130 3.933588 3.309886 21 O 4.569601 4.641289 3.952432 3.464932 3.345840 22 O 4.600107 5.294085 5.097632 4.599655 3.704984 23 O 5.135429 4.546044 3.493391 3.367063 4.160350 6 7 8 9 10 6 C 0.000000 7 H 3.817227 0.000000 8 H 3.274102 2.488693 0.000000 9 H 2.152060 4.143344 2.235532 0.000000 10 H 1.109147 4.925987 4.169581 2.517628 0.000000 11 H 2.160866 4.317607 4.904895 4.288586 2.485146 12 H 3.407280 2.522608 4.310998 4.916121 4.324155 13 H 2.121068 4.213887 2.900638 1.784913 2.470028 14 H 3.296417 2.451877 1.773830 2.920263 4.211039 15 C 3.733555 3.284406 2.212260 2.979879 4.486193 16 C 2.777509 2.723285 2.550199 2.984932 3.627408 17 C 2.145082 3.844812 3.273939 2.642576 2.646203 18 C 2.949508 4.767537 3.398338 2.338024 3.146029 19 H 3.175917 2.093602 2.942735 3.779495 4.141128 20 H 2.265555 4.540643 4.263817 3.369987 2.455257 21 O 3.787376 4.485204 2.829576 2.590587 4.229693 22 O 3.597667 5.945439 4.399548 2.884919 3.416651 23 O 4.792845 3.431224 2.465793 3.839565 5.608908 11 12 13 14 15 11 H 0.000000 12 H 2.518048 0.000000 13 H 3.996235 4.722176 0.000000 14 H 4.662490 4.015042 2.373249 0.000000 15 C 5.041367 4.543678 4.375500 3.849175 0.000000 16 C 3.652055 3.217595 4.014812 3.659657 1.488065 17 C 3.148656 3.717685 3.761130 4.234029 2.322149 18 C 4.450438 5.132337 3.948316 4.682937 2.260859 19 H 3.509556 2.391018 4.456590 3.698608 2.274689 20 H 2.635655 3.776826 4.224483 4.984178 3.380607 21 O 5.392491 5.498956 4.309682 4.459251 1.403738 22 O 5.102756 6.173430 4.449178 5.604012 3.388756 23 O 6.071250 5.179756 5.130046 4.130225 1.219185 16 17 18 19 20 16 C 0.000000 17 C 1.381736 0.000000 18 C 2.303728 1.496180 0.000000 19 H 1.075813 2.209519 3.357960 0.000000 20 H 2.287202 1.091288 2.200128 2.824198 0.000000 21 O 2.353541 2.370301 1.404870 3.378035 3.340057 22 O 3.507490 2.501744 1.219204 4.543847 2.823491 23 O 2.499527 3.526493 3.391685 2.949661 4.572221 21 22 23 21 O 0.000000 22 O 2.231443 0.000000 23 O 2.232544 4.426660 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 -2.177835 -1.044968 -0.580847 2 6 0 -2.382755 0.354118 -0.811960 3 6 0 -1.671954 1.216303 -0.020548 4 6 0 -1.067657 0.892034 1.304588 5 6 0 -0.821413 -0.596178 1.515898 6 6 0 -1.261611 -1.431474 0.367726 7 1 0 -1.804478 2.311635 -0.147691 8 1 0 -0.090487 1.435623 1.429785 9 1 0 0.276806 -0.751619 1.710273 10 1 0 -1.071138 -2.513510 0.519795 11 1 0 -2.653002 -1.775936 -1.249283 12 1 0 -3.013026 0.683989 -1.648935 13 1 0 -1.336167 -0.981620 2.439199 14 1 0 -1.729843 1.333980 2.099600 15 6 0 1.288651 1.215845 -0.285956 16 6 0 0.128065 0.573459 -0.960282 17 6 0 0.321815 -0.794324 -0.931574 18 6 0 1.604418 -1.021018 -0.195304 19 1 0 -0.670533 1.113956 -1.437228 20 1 0 -0.035667 -1.636514 -1.526412 21 8 0 2.145164 0.214523 0.198007 22 8 0 2.275473 -2.008345 0.052345 23 8 0 1.625511 2.368477 -0.075296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2572390 0.8633766 0.6581052 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5622610438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.008695 -0.002901 0.007687 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.570407486777E-02 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9999 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 0.001150755 0.015344982 -0.006744880 2 6 0.001367257 -0.027754934 -0.029476586 3 6 -0.014557470 0.023541308 -0.053691448 4 6 0.000280627 -0.005007460 -0.006856067 5 6 -0.000512367 0.005341602 -0.004379421 6 6 -0.001126188 -0.015870891 -0.025318812 7 1 0.001983955 -0.000578879 0.004950412 8 1 -0.001480477 0.002555516 -0.002846612 9 1 -0.000252789 -0.001475204 -0.001105895 10 1 0.001051108 0.001877776 0.003650640 11 1 -0.000064608 -0.000199565 -0.000288273 12 1 -0.001329794 0.000372728 -0.000041311 13 1 0.001220409 0.003968001 -0.001867275 14 1 0.001791108 -0.004702873 -0.002793299 15 6 0.002394860 0.004194774 -0.001018410 16 6 -0.002100237 -0.014153394 0.047873891 17 6 -0.007595679 -0.004068695 0.022897766 18 6 0.000046481 -0.006102122 0.007736795 19 1 0.016519599 0.017637884 0.042030806 20 1 0.006918055 0.005686872 0.004901681 21 8 -0.002853709 -0.001418317 0.002443355 22 8 -0.001849950 -0.001902619 -0.001977103 23 8 -0.001000946 0.002713511 0.001920046 ------------------------------------------------------------------- Cartesian Forces: Max 0.053691448 RMS 0.013416451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042886903 RMS 0.007002338 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.24D-02 DEPred=-3.01D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-01 DXNew= 8.4853D-01 2.3151D+00 Trust test= 1.08D+00 RLast= 7.72D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00687 0.00758 0.00961 0.00984 0.01262 Eigenvalues --- 0.01436 0.01558 0.01811 0.02020 0.02106 Eigenvalues --- 0.02382 0.02928 0.03152 0.03442 0.03668 Eigenvalues --- 0.04060 0.04186 0.05240 0.05683 0.06457 Eigenvalues --- 0.08825 0.09201 0.09737 0.11503 0.12113 Eigenvalues --- 0.12414 0.15043 0.15153 0.15508 0.15960 Eigenvalues --- 0.18346 0.19730 0.22265 0.23320 0.24896 Eigenvalues --- 0.24931 0.25041 0.27257 0.29649 0.31007 Eigenvalues --- 0.31007 0.31008 0.31031 0.31096 0.32092 Eigenvalues --- 0.32845 0.33540 0.33563 0.33684 0.33691 Eigenvalues --- 0.34696 0.34754 0.40052 0.41521 0.42994 Eigenvalues --- 0.45318 0.52237 0.58923 0.72828 0.96931 Eigenvalues --- 0.971651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.51491161D-02 EMin= 6.87485285D-03 Quartic linear search produced a step of 0.71508. Iteration 1 RMS(Cart)= 0.13837025 RMS(Int)= 0.02342783 Iteration 2 RMS(Cart)= 0.03843181 RMS(Int)= 0.00438478 Iteration 3 RMS(Cart)= 0.00096098 RMS(Int)= 0.00434756 Iteration 4 RMS(Cart)= 0.00000511 RMS(Int)= 0.00434756 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00434756 Iteration 1 RMS(Cart)= 0.00181184 RMS(Int)= 0.00058012 Iteration 2 RMS(Cart)= 0.00065359 RMS(Int)= 0.00064320 Iteration 3 RMS(Cart)= 0.00024215 RMS(Int)= 0.00069330 Iteration 4 RMS(Cart)= 0.00008926 RMS(Int)= 0.00071451 Iteration 5 RMS(Cart)= 0.00003286 RMS(Int)= 0.00072265 Iteration 6 RMS(Cart)= 0.00001210 RMS(Int)= 0.00072569 Iteration 7 RMS(Cart)= 0.00000445 RMS(Int)= 0.00072682 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00072723 Iteration 9 RMS(Cart)= 0.00000060 RMS(Int)= 0.00072738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70755 -0.01423 0.02575 -0.05405 -0.03096 2.67659 R2 2.59701 0.00053 0.00457 0.00274 0.00831 2.60532 R3 2.07604 0.00006 -0.00479 0.00052 -0.00427 2.07177 R4 2.58757 0.00320 -0.00242 0.01701 0.00225 2.58982 R5 2.07576 -0.00100 -0.00432 -0.00409 -0.00841 2.06735 R6 3.73192 0.02315 0.24033 0.24186 0.48546 4.21738 R7 2.81963 0.00094 -0.02142 0.00928 -0.01393 2.80570 R8 2.09877 -0.00058 0.00357 -0.00171 0.00186 2.10063 R9 4.02490 0.04289 0.00000 0.00000 0.00000 4.02490 R10 3.28416 0.03068 0.10972 0.17754 0.29664 3.58080 R11 2.87838 -0.00510 0.02522 -0.02415 0.00084 2.87922 R12 2.12628 -0.00012 0.00875 -0.00074 0.00801 2.13428 R13 2.12613 0.00003 -0.00233 0.00023 -0.00210 2.12403 R14 2.80915 0.00315 -0.01194 0.00920 -0.00122 2.80793 R15 2.12796 -0.00020 0.00354 -0.00085 0.00269 2.13065 R16 2.12628 -0.00037 -0.00163 -0.00163 -0.00326 2.12301 R17 2.09598 -0.00182 0.00407 -0.00709 -0.00302 2.09296 R18 4.05362 0.03839 0.00000 0.00000 0.00000 4.05362 R19 2.81203 0.00206 -0.02655 0.01034 -0.01723 2.79480 R20 2.65268 0.00784 -0.00501 0.02427 0.01816 2.67084 R21 2.30393 0.00316 -0.00302 0.00514 0.00212 2.30605 R22 2.61110 0.01007 -0.03802 0.03179 -0.00249 2.60861 R23 2.03299 0.01371 0.00116 -0.00239 0.00550 2.03849 R24 2.82737 0.00521 -0.01177 0.02205 0.01163 2.83900 R25 2.06224 0.00158 0.00290 0.00629 0.00920 2.07143 R26 2.65482 0.00492 -0.00331 0.01391 0.01084 2.66566 R27 2.30396 0.00168 0.00017 0.00286 0.00302 2.30699 A1 2.07296 0.00251 0.00787 0.01402 0.00990 2.08286 A2 2.08256 -0.00159 0.00816 -0.00982 0.00364 2.08620 A3 2.11906 -0.00091 -0.02001 -0.00369 -0.01893 2.10013 A4 2.03463 0.00452 0.00014 0.02119 0.01617 2.05080 A5 2.09234 -0.00093 0.00994 -0.02397 -0.00997 2.08237 A6 1.87840 0.00222 0.00001 0.04060 0.02790 1.90630 A7 2.15215 -0.00356 -0.01225 0.00081 -0.01302 2.13913 A8 1.71195 -0.00634 -0.00930 -0.04359 -0.04315 1.66880 A9 2.19778 -0.00657 -0.03514 -0.05575 -0.09971 2.09806 A10 2.08620 0.00220 0.00763 0.00807 0.00557 2.09177 A11 1.94371 0.00306 0.00002 0.02363 0.01711 1.96082 A12 2.06893 0.00721 0.04313 0.08391 0.13407 2.20300 A13 1.60432 -0.00286 -0.02170 -0.06823 -0.08416 1.52016 A14 1.98343 -0.00004 0.00708 0.00813 0.00443 1.98786 A15 1.92362 0.00063 -0.01005 0.00756 0.00174 1.92537 A16 1.87949 0.00068 -0.00761 0.00396 -0.00144 1.87805 A17 1.89251 -0.00055 0.00782 0.00443 0.01425 1.90676 A18 1.96158 -0.00093 0.00279 -0.03108 -0.02378 1.93779 A19 1.81599 0.00026 -0.00100 0.00725 0.00463 1.82062 A20 1.97576 0.00280 0.00569 0.01163 0.01026 1.98601 A21 1.89282 -0.00119 0.00724 -0.00490 0.00470 1.89751 A22 1.95474 -0.00214 -0.00155 -0.02336 -0.02325 1.93149 A23 1.92257 -0.00074 -0.00977 0.00452 -0.00428 1.91828 A24 1.88162 0.00004 -0.00344 0.00119 0.00122 1.88284 A25 1.83096 0.00109 0.00120 0.01112 0.01137 1.84233 A26 2.18037 -0.00691 -0.04449 -0.04145 -0.09467 2.08570 A27 2.07544 0.00169 0.00560 0.01202 0.01457 2.09000 A28 1.97297 0.00380 0.01217 0.02897 0.03795 2.01093 A29 1.90094 -0.00068 -0.00364 0.00010 -0.00501 1.89593 A30 2.34889 0.00061 -0.00164 0.00187 0.00032 2.34921 A31 2.03334 0.00008 0.00537 -0.00165 0.00385 2.03719 A32 1.88447 -0.00143 0.01451 -0.01090 0.00686 1.89133 A33 2.16877 0.00277 0.03899 0.00174 0.04298 2.21175 A34 2.22766 -0.00136 -0.05362 0.00805 -0.05098 2.17668 A35 1.85502 0.00262 -0.00380 0.01669 0.00778 1.86280 A36 2.35560 -0.00874 -0.01462 -0.07230 -0.09205 2.26355 A37 2.01764 0.00468 -0.00913 0.03592 0.01432 2.03196 A38 1.91185 -0.00373 0.00067 -0.01970 -0.01694 1.89491 A39 2.33851 0.00212 -0.00317 0.01342 0.00859 2.34710 A40 2.03028 0.00167 0.00138 0.01084 0.01050 2.04077 A41 1.88592 -0.00070 -0.05934 -0.03225 -0.09596 1.78995 A42 1.66688 0.00507 -0.05971 -0.09210 -0.14938 1.51750 A43 1.87127 0.00325 -0.00839 0.01536 0.00714 1.87841 D1 -0.04115 -0.00041 -0.00680 0.03267 0.02715 -0.01401 D2 3.00691 -0.00024 -0.04043 0.01027 -0.03324 2.97367 D3 1.07555 0.00675 -0.03410 0.04961 0.00729 1.08284 D4 -3.04412 -0.00042 0.03408 0.02888 0.06687 -2.97725 D5 0.00395 -0.00026 0.00045 0.00648 0.00648 0.01043 D6 -1.92741 0.00674 0.00679 0.04582 0.04701 -1.88040 D7 0.41623 0.00525 0.11972 0.03555 0.15375 0.56998 D8 -3.09881 0.00145 0.00586 0.04072 0.04764 -3.05116 D9 -2.86701 0.00522 0.07938 0.03896 0.11560 -2.75141 D10 -0.09886 0.00141 -0.03447 0.04413 0.00949 -0.08937 D11 -0.36751 -0.00522 -0.11626 -0.09137 -0.20617 -0.57368 D12 -3.12594 -0.00163 0.00350 -0.01721 -0.01839 3.13886 D13 2.87113 -0.00556 -0.08204 -0.06672 -0.14393 2.72720 D14 0.11270 -0.00198 0.03772 0.00744 0.04385 0.15655 D15 -0.57155 0.00148 -0.05030 -0.13612 -0.18192 -0.75347 D16 -2.75269 0.00473 -0.05692 -0.10408 -0.16022 -2.91291 D17 0.38909 0.00431 0.11972 0.07456 0.18948 0.57857 D18 2.51733 0.00403 0.12746 0.09171 0.21265 2.72998 D19 -1.79558 0.00502 0.11691 0.10615 0.21821 -1.57737 D20 -3.10932 0.00101 0.00940 0.00424 0.01484 -3.09448 D21 -0.98109 0.00073 0.01714 0.02138 0.03801 -0.94307 D22 0.98919 0.00172 0.00658 0.03583 0.04357 1.03276 D23 -1.28197 0.00337 0.00566 -0.02031 -0.00625 -1.28823 D24 0.84626 0.00310 0.01340 -0.00317 0.01692 0.86318 D25 2.81654 0.00408 0.00284 0.01128 0.02247 2.83901 D26 0.23982 -0.00162 0.00505 -0.09909 -0.08777 0.15205 D27 2.25866 0.00236 0.00520 -0.08850 -0.08601 2.17265 D28 -0.02213 0.00009 -0.00643 -0.00877 -0.01305 -0.03518 D29 2.11697 0.00016 -0.00991 0.00126 -0.00815 2.10883 D30 -2.15396 -0.00043 -0.00496 -0.00127 -0.00458 -2.15854 D31 -2.16754 -0.00029 -0.00401 -0.02730 -0.02913 -2.19668 D32 -0.02844 -0.00022 -0.00749 -0.01727 -0.02424 -0.05267 D33 1.98382 -0.00081 -0.00254 -0.01980 -0.02067 1.96315 D34 2.11796 0.00024 -0.00897 -0.02158 -0.02996 2.08800 D35 -2.02612 0.00031 -0.01245 -0.01155 -0.02506 -2.05118 D36 -0.01386 -0.00028 -0.00750 -0.01408 -0.02150 -0.03536 D37 -0.36519 -0.00475 -0.10730 -0.04423 -0.15083 -0.51603 D38 3.13081 -0.00091 0.00093 -0.04701 -0.04655 3.08426 D39 -2.48768 -0.00462 -0.11354 -0.04928 -0.16093 -2.64861 D40 1.00832 -0.00077 -0.00531 -0.05206 -0.05665 0.95167 D41 1.80695 -0.00556 -0.10794 -0.06541 -0.17283 1.63411 D42 -0.98024 -0.00171 0.00029 -0.06819 -0.06855 -1.04879 D43 -0.04629 0.00103 -0.01857 0.04333 0.02426 -0.02202 D44 -3.12009 0.00147 -0.01449 0.05961 0.04248 -3.07761 D45 3.10127 -0.00078 -0.00074 -0.02932 -0.02928 3.07199 D46 0.02746 -0.00035 0.00334 -0.01305 -0.01106 0.01640 D47 0.04550 0.00005 0.01518 -0.01575 -0.00022 0.04528 D48 -3.10084 0.00149 0.00105 0.04209 0.04244 -3.05839 D49 0.02701 -0.00138 0.01349 -0.04939 -0.03603 -0.00902 D50 -2.73298 0.00160 0.13601 0.00233 0.13080 -2.60218 D51 3.09785 -0.00163 0.01398 -0.06674 -0.04913 3.04871 D52 0.33786 0.00135 0.13651 -0.01502 0.11769 0.45556 D53 -2.30137 -0.00196 0.09581 -0.12024 -0.03304 -2.33442 D54 -1.57151 -0.00489 0.03091 -0.19621 -0.16015 -1.73166 D55 0.92167 -0.00148 0.09691 -0.09988 -0.01516 0.90651 D56 1.65154 -0.00442 0.03201 -0.17584 -0.14227 1.50927 D57 0.00035 0.00143 -0.00434 0.04114 0.03693 0.03727 D58 -3.05915 0.00050 0.01791 -0.03222 -0.01250 -3.07164 D59 2.84544 -0.00419 -0.10046 -0.02556 -0.13107 2.71437 D60 -0.21406 -0.00512 -0.07822 -0.09892 -0.18049 -0.39455 D61 -0.02907 -0.00083 -0.00704 -0.01435 -0.02165 -0.05072 D62 3.04664 0.00000 -0.02504 0.04497 0.01808 3.06472 Item Value Threshold Converged? Maximum Force 0.018517 0.000450 NO RMS Force 0.004227 0.000300 NO Maximum Displacement 0.701074 0.001800 NO RMS Displacement 0.137334 0.001200 NO Predicted change in Energy=-2.656929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.488180 0.064202 -0.211671 2 6 0 0.491692 1.480083 -0.173824 3 6 0 -0.674192 2.106558 0.181771 4 6 0 -1.984074 1.508358 -0.179805 5 6 0 -1.985560 -0.015237 -0.188053 6 6 0 -0.662925 -0.617604 0.121257 7 1 0 -0.714429 3.216526 0.226668 8 1 0 -2.790276 1.877709 0.519619 9 1 0 -2.755778 -0.380338 0.549988 10 1 0 -0.649708 -1.723636 0.177647 11 1 0 1.434112 -0.475316 -0.338476 12 1 0 1.439092 2.016376 -0.281752 13 1 0 -2.317205 -0.405998 -1.187782 14 1 0 -2.278896 1.917393 -1.184357 15 6 0 -1.951920 1.898748 2.919627 16 6 0 -0.706794 1.505876 2.224940 17 6 0 -0.676398 0.128913 2.132204 18 6 0 -1.926421 -0.376852 2.794512 19 1 0 0.092308 2.160328 1.913862 20 1 0 0.181461 -0.553407 2.123814 21 8 0 -2.689197 0.730901 3.219795 22 8 0 -2.371418 -1.484875 3.048727 23 8 0 -2.422446 2.958002 3.301389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416392 0.000000 3 C 2.382671 1.370475 0.000000 4 C 2.863327 2.475934 1.484712 0.000000 5 C 2.475127 2.893607 2.521600 1.523618 0.000000 6 C 1.378674 2.412572 2.724857 2.521068 1.485894 7 H 3.402287 2.151826 1.111604 2.166808 3.497436 8 H 3.817311 3.377911 2.155069 1.129414 2.175227 9 H 3.361696 3.811972 3.263929 2.166864 1.127493 10 H 2.154697 3.419085 3.830274 3.514838 2.199287 11 H 1.096333 2.176890 3.373673 3.955266 3.453759 12 H 2.172586 1.093995 2.165400 3.462158 3.983022 13 H 3.007335 3.532041 3.299713 2.189007 1.123451 14 H 3.469458 2.981370 2.115931 1.123990 2.194020 15 C 4.373177 3.964336 3.028470 3.124087 3.649952 16 C 3.073021 2.681622 2.129887 2.722912 3.125950 17 C 2.618048 2.916823 2.777638 2.993037 2.668010 18 C 3.880974 4.255172 3.815994 3.521917 3.004988 19 H 3.011370 2.231742 1.894875 3.019912 3.669968 20 H 2.435160 3.083904 3.402805 3.774530 3.214084 21 O 4.723893 4.711260 3.896443 3.557938 3.558828 22 O 4.605120 5.231941 4.898816 4.419604 3.575678 23 O 5.402537 4.770067 3.676053 3.796360 4.605130 6 7 8 9 10 6 C 0.000000 7 H 3.835924 0.000000 8 H 3.303165 2.487446 0.000000 9 H 2.149451 4.148381 2.258515 0.000000 10 H 1.107547 4.940829 4.203410 2.525592 0.000000 11 H 2.151549 4.308748 4.911059 4.284106 2.483343 12 H 3.393927 2.517241 4.306852 4.902343 4.308343 13 H 2.120142 4.206214 2.890386 1.792443 2.526087 14 H 3.277529 2.475135 1.779500 2.918037 4.215020 15 C 3.977991 3.243447 2.542307 3.384614 4.726085 16 C 2.989410 2.630489 2.717955 3.249862 3.824188 17 C 2.145082 3.628480 3.182326 2.662060 2.693128 18 C 2.966593 4.579859 3.317292 2.392850 3.208084 19 H 3.391271 2.147790 3.214511 4.052990 4.318588 20 H 2.174246 4.314415 4.161128 3.336803 2.418231 21 O 3.940201 4.363123 2.935360 2.892603 4.408960 22 O 3.498741 5.728246 4.228333 2.758882 3.356247 23 O 5.098442 3.526764 3.006755 4.338874 5.900686 11 12 13 14 15 11 H 0.000000 12 H 2.492342 0.000000 13 H 3.846882 4.560543 0.000000 14 H 4.497442 3.827260 2.323709 0.000000 15 C 5.264658 4.664936 4.723992 4.117032 0.000000 16 C 3.883258 3.339003 4.230291 3.776792 1.478945 17 C 3.305087 3.723573 3.741749 4.094659 2.319334 18 C 4.595486 5.149526 4.001528 4.606429 2.279179 19 H 3.717537 2.579781 4.691693 3.909039 2.293220 20 H 2.763712 3.737936 4.151112 4.806475 3.346297 21 O 5.578344 5.563816 4.567019 4.579592 1.413345 22 O 5.193690 6.153929 4.372063 5.431665 3.411972 23 O 6.317382 5.351358 5.610724 4.607102 1.220309 16 17 18 19 20 16 C 0.000000 17 C 1.380417 0.000000 18 C 2.314426 1.502334 0.000000 19 H 1.078722 2.182941 3.359776 0.000000 20 H 2.244966 1.096154 2.219048 2.723305 0.000000 21 O 2.349520 2.365714 1.410606 3.389026 3.330360 22 O 3.520539 2.513448 1.220805 4.543718 2.870590 23 O 2.492163 3.524120 3.409430 2.980856 4.527362 21 22 23 21 O 0.000000 22 O 2.244975 0.000000 23 O 2.244502 4.450348 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 -2.399803 -0.554886 -0.727698 2 6 0 -2.300450 0.857784 -0.702077 3 6 0 -1.366441 1.411455 0.134153 4 6 0 -1.032197 0.752091 1.421744 5 6 0 -1.112468 -0.768707 1.375467 6 6 0 -1.556320 -1.305849 0.063082 7 1 0 -1.253423 2.516211 0.183198 8 1 0 -0.000964 1.060281 1.764022 9 1 0 -0.102303 -1.192660 1.642057 10 1 0 -1.568507 -2.410580 -0.014909 11 1 0 -3.020614 -1.039177 -1.490589 12 1 0 -2.853616 1.447037 -1.439379 13 1 0 -1.817360 -1.152645 2.161507 14 1 0 -1.721310 1.168653 2.205934 15 6 0 1.625043 1.068839 -0.190294 16 6 0 0.371214 0.760823 -0.911625 17 6 0 0.209314 -0.609838 -0.936660 18 6 0 1.394295 -1.198364 -0.224997 19 1 0 -0.274029 1.464893 -1.413210 20 1 0 -0.271752 -1.244304 -1.690041 21 8 0 2.204252 -0.144113 0.246525 22 8 0 1.786880 -2.334663 -0.012708 23 8 0 2.245213 2.091551 0.051788 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578008 0.8256293 0.6313974 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.9477636229 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993760 -0.064130 0.014246 0.090144 Ang= -12.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.227766749840E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9995 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 0.007719987 0.007782027 0.000358469 2 6 0.009694217 -0.020873476 -0.008731209 3 6 -0.019304252 0.025549705 -0.043426047 4 6 -0.011315489 -0.003984611 0.002929379 5 6 -0.009351837 0.002318836 0.002009640 6 6 -0.007129660 -0.003220328 -0.026744934 7 1 0.002063626 -0.002429522 0.005986035 8 1 0.002569761 -0.000998307 0.000151330 9 1 0.000262937 -0.000874167 -0.001629888 10 1 -0.000301360 0.003313841 0.005985760 11 1 0.002984672 -0.000626346 -0.000761774 12 1 0.002577702 0.002554517 -0.000222871 13 1 0.000479220 0.001838399 -0.002047393 14 1 0.001415265 -0.002663844 -0.002932307 15 6 -0.004993784 0.003088302 0.000296202 16 6 0.003945630 -0.003839978 0.001226286 17 6 0.000932060 -0.027208774 0.032997825 18 6 -0.001132490 0.000520175 -0.000724298 19 1 0.013903971 0.014572688 0.030741698 20 1 0.003524122 0.003736183 0.006708172 21 8 0.001837690 -0.000176777 0.000591682 22 8 0.000254735 0.004717205 -0.001341147 23 8 -0.000636722 -0.003095746 -0.001420611 ------------------------------------------------------------------- Cartesian Forces: Max 0.043426047 RMS 0.010885726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026151775 RMS 0.006287372 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.71D-02 DEPred=-2.66D-02 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-01 DXNew= 1.4270D+00 2.9621D+00 Trust test= 6.43D-01 RLast= 9.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00493 0.00759 0.00948 0.01008 0.01185 Eigenvalues --- 0.01372 0.01808 0.01988 0.02037 0.02260 Eigenvalues --- 0.02454 0.03068 0.03209 0.03678 0.03715 Eigenvalues --- 0.04058 0.05196 0.05678 0.06202 0.07594 Eigenvalues --- 0.08866 0.09078 0.09775 0.11044 0.11711 Eigenvalues --- 0.12671 0.13889 0.14440 0.15078 0.15829 Eigenvalues --- 0.17342 0.19037 0.22264 0.23315 0.24963 Eigenvalues --- 0.24984 0.25298 0.27586 0.29394 0.31007 Eigenvalues --- 0.31007 0.31011 0.31034 0.31209 0.32110 Eigenvalues --- 0.32850 0.33549 0.33563 0.33689 0.33762 Eigenvalues --- 0.34747 0.34943 0.39534 0.42295 0.43105 Eigenvalues --- 0.45962 0.51915 0.57444 0.72782 0.96967 Eigenvalues --- 0.972641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-3.21102801D-02 EMin= 4.92591357D-03 Quartic linear search produced a step of -0.01970. Iteration 1 RMS(Cart)= 0.16433587 RMS(Int)= 0.01599133 Iteration 2 RMS(Cart)= 0.04209880 RMS(Int)= 0.00246741 Iteration 3 RMS(Cart)= 0.00156353 RMS(Int)= 0.00238588 Iteration 4 RMS(Cart)= 0.00003421 RMS(Int)= 0.00238588 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00238588 Iteration 1 RMS(Cart)= 0.00173691 RMS(Int)= 0.00059148 Iteration 2 RMS(Cart)= 0.00063941 RMS(Int)= 0.00065523 Iteration 3 RMS(Cart)= 0.00023996 RMS(Int)= 0.00070585 Iteration 4 RMS(Cart)= 0.00008883 RMS(Int)= 0.00072734 Iteration 5 RMS(Cart)= 0.00003278 RMS(Int)= 0.00073560 Iteration 6 RMS(Cart)= 0.00001209 RMS(Int)= 0.00073869 Iteration 7 RMS(Cart)= 0.00000446 RMS(Int)= 0.00073984 Iteration 8 RMS(Cart)= 0.00000164 RMS(Int)= 0.00074026 Iteration 9 RMS(Cart)= 0.00000061 RMS(Int)= 0.00074042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67659 -0.01021 0.00061 -0.06439 -0.06630 2.61029 R2 2.60532 0.01026 -0.00016 0.01801 0.01783 2.62314 R3 2.07177 0.00297 0.00008 0.00430 0.00438 2.07615 R4 2.58982 0.01496 -0.00004 0.03362 0.02835 2.61817 R5 2.06735 0.00351 0.00017 0.00082 0.00099 2.06834 R6 4.21738 0.00877 -0.00956 0.27062 0.26059 4.47797 R7 2.80570 0.00791 0.00027 0.00964 0.00820 2.81390 R8 2.10063 -0.00226 -0.00004 -0.00396 -0.00399 2.09664 R9 4.02490 0.02401 0.00000 0.00000 0.00000 4.02490 R10 3.58080 0.01807 -0.00584 0.22504 0.22642 3.80721 R11 2.87922 -0.00834 -0.00002 -0.03258 -0.03269 2.84653 R12 2.13428 -0.00207 -0.00016 -0.00100 -0.00116 2.13312 R13 2.12403 0.00128 0.00004 0.00189 0.00193 2.12596 R14 2.80793 0.00419 0.00002 0.01219 0.01372 2.82166 R15 2.13065 -0.00096 -0.00005 -0.00102 -0.00107 2.12958 R16 2.12301 0.00104 0.00006 -0.00016 -0.00009 2.12292 R17 2.09296 -0.00301 0.00006 -0.01029 -0.01023 2.08273 R18 4.05362 0.02314 0.00000 0.00000 0.00000 4.05362 R19 2.79480 0.00357 0.00034 0.00455 0.00471 2.79951 R20 2.67084 -0.00112 -0.00036 0.01740 0.01696 2.68780 R21 2.30605 -0.00289 -0.00004 0.00203 0.00199 2.30804 R22 2.60861 0.02615 0.00005 0.05698 0.05923 2.66784 R23 2.03849 0.00929 -0.00011 0.01748 0.02414 2.06263 R24 2.83900 -0.00204 -0.00023 0.01360 0.01355 2.85255 R25 2.07143 0.00038 -0.00018 0.00761 0.00743 2.07886 R26 2.66566 -0.00107 -0.00021 0.00924 0.00912 2.67478 R27 2.30699 -0.00465 -0.00006 -0.00011 -0.00017 2.30681 A1 2.08286 -0.00539 -0.00020 -0.00966 -0.01388 2.06898 A2 2.08620 0.00128 -0.00007 -0.00001 0.00168 2.08788 A3 2.10013 0.00419 0.00037 0.00379 0.00542 2.10555 A4 2.05080 -0.00158 -0.00032 0.00554 0.00444 2.05524 A5 2.08237 0.00472 0.00020 0.00033 0.00112 2.08349 A6 1.90630 -0.00106 -0.00055 -0.02048 -0.03199 1.87431 A7 2.13913 -0.00298 0.00026 -0.01229 -0.01315 2.12599 A8 1.66880 -0.00369 0.00085 -0.02166 -0.01571 1.65309 A9 2.09806 0.00303 0.00196 -0.04324 -0.03772 2.06034 A10 2.09177 0.00152 -0.00011 0.00990 0.01014 2.10191 A11 1.96082 -0.00224 -0.00034 0.02073 0.01842 1.97924 A12 2.20300 0.00247 -0.00264 0.04080 0.03025 2.23325 A13 1.52016 0.00012 0.00166 -0.04918 -0.03902 1.48114 A14 1.98786 -0.00008 -0.00009 -0.00626 -0.01131 1.97656 A15 1.92537 -0.00024 -0.00003 -0.00507 -0.00275 1.92262 A16 1.87805 0.00054 0.00003 0.01339 0.01395 1.89200 A17 1.90676 -0.00091 -0.00028 -0.00621 -0.00743 1.89933 A18 1.93779 -0.00061 0.00047 -0.01120 -0.00683 1.93096 A19 1.82062 0.00144 -0.00009 0.01755 0.01672 1.83733 A20 1.98601 -0.00409 -0.00020 -0.00379 -0.00513 1.98088 A21 1.89751 0.00078 -0.00009 -0.00356 -0.00397 1.89355 A22 1.93149 0.00075 0.00046 -0.01260 -0.01118 1.92030 A23 1.91828 0.00103 0.00008 -0.00207 -0.00254 1.91574 A24 1.88284 0.00210 -0.00002 0.01103 0.01219 1.89503 A25 1.84233 -0.00028 -0.00022 0.01224 0.01184 1.85417 A26 2.08570 0.00922 0.00186 -0.03043 -0.02883 2.05687 A27 2.09000 -0.00403 -0.00029 0.00288 0.00240 2.09240 A28 2.01093 -0.00408 -0.00075 0.01863 0.01803 2.02896 A29 1.89593 0.00127 0.00010 0.00031 0.00030 1.89624 A30 2.34921 0.00114 -0.00001 0.00439 0.00442 2.35363 A31 2.03719 -0.00235 -0.00008 -0.00438 -0.00439 2.03279 A32 1.89133 -0.00525 -0.00014 -0.01157 -0.01137 1.87996 A33 2.21175 -0.00211 -0.00085 0.00826 0.00732 2.21907 A34 2.17668 0.00696 0.00100 0.00073 0.00140 2.17809 A35 1.86280 -0.00278 -0.00015 0.00594 0.00477 1.86757 A36 2.26355 -0.00268 0.00181 -0.08186 -0.08016 2.18339 A37 2.03196 0.00386 -0.00028 0.02932 0.02636 2.05832 A38 1.89491 0.00244 0.00033 -0.01153 -0.01078 1.88412 A39 2.34710 0.00019 -0.00017 0.00953 0.00916 2.35626 A40 2.04077 -0.00269 -0.00021 0.00191 0.00149 2.04226 A41 1.78995 -0.00351 0.00189 -0.17187 -0.17146 1.61849 A42 1.51750 0.00230 0.00294 -0.11163 -0.10975 1.40775 A43 1.87841 0.00431 -0.00014 0.01651 0.01663 1.89504 D1 -0.01401 0.00084 -0.00053 0.00097 -0.00029 -0.01430 D2 2.97367 0.00165 0.00065 -0.04513 -0.04790 2.92578 D3 1.08284 0.00449 -0.00014 -0.00326 -0.00660 1.07624 D4 -2.97725 -0.00011 -0.00132 0.03767 0.03746 -2.93979 D5 0.01043 0.00070 -0.00013 -0.00843 -0.01014 0.00029 D6 -1.88040 0.00354 -0.00093 0.03344 0.03116 -1.84924 D7 0.56998 0.00071 -0.00303 0.08417 0.08220 0.65218 D8 -3.05116 0.00221 -0.00094 0.06840 0.06811 -2.98305 D9 -2.75141 0.00136 -0.00228 0.04676 0.04364 -2.70778 D10 -0.08937 0.00286 -0.00019 0.03099 0.02955 -0.05983 D11 -0.57368 0.00140 0.00406 -0.08486 -0.08220 -0.65589 D12 3.13886 -0.00246 0.00036 -0.06659 -0.07034 3.06852 D13 2.72720 -0.00017 0.00284 -0.03841 -0.03477 2.69242 D14 0.15655 -0.00403 -0.00086 -0.02014 -0.02291 0.13364 D15 -0.75347 0.01204 0.00358 0.00754 0.01165 -0.74181 D16 -2.91291 0.00893 0.00316 0.02486 0.02796 -2.88495 D17 0.57857 -0.00124 -0.00373 0.08065 0.07667 0.65524 D18 2.72998 -0.00267 -0.00419 0.06396 0.05677 2.78675 D19 -1.57737 -0.00080 -0.00430 0.08932 0.08281 -1.49456 D20 -3.09448 0.00334 -0.00029 0.06225 0.06468 -3.02980 D21 -0.94307 0.00191 -0.00075 0.04557 0.04478 -0.89829 D22 1.03276 0.00378 -0.00086 0.07093 0.07082 1.10358 D23 -1.28823 0.00308 0.00012 0.03663 0.04475 -1.24348 D24 0.86318 0.00164 -0.00033 0.01995 0.02485 0.88803 D25 2.83901 0.00351 -0.00044 0.04531 0.05088 2.88990 D26 0.15205 0.01095 0.00173 0.10372 0.10934 0.26139 D27 2.17265 0.00892 0.00169 0.10347 0.11028 2.28293 D28 -0.03518 0.00028 0.00026 -0.00539 -0.00369 -0.03887 D29 2.10883 -0.00062 0.00016 -0.01332 -0.01336 2.09546 D30 -2.15854 -0.00009 0.00009 -0.00763 -0.00759 -2.16613 D31 -2.19668 0.00135 0.00057 0.01050 0.01336 -2.18332 D32 -0.05267 0.00044 0.00048 0.00257 0.00369 -0.04899 D33 1.96315 0.00097 0.00041 0.00826 0.00946 1.97261 D34 2.08800 0.00047 0.00059 -0.00085 0.00130 2.08930 D35 -2.05118 -0.00043 0.00049 -0.00877 -0.00837 -2.05955 D36 -0.03536 0.00009 0.00042 -0.00309 -0.00260 -0.03796 D37 -0.51603 -0.00183 0.00297 -0.07815 -0.07703 -0.59306 D38 3.08426 -0.00307 0.00092 -0.05966 -0.05990 3.02435 D39 -2.64861 -0.00074 0.00317 -0.06930 -0.06643 -2.71504 D40 0.95167 -0.00197 0.00112 -0.05081 -0.04930 0.90237 D41 1.63411 -0.00209 0.00340 -0.08875 -0.08590 1.54821 D42 -1.04879 -0.00332 0.00135 -0.07026 -0.06878 -1.11756 D43 -0.02202 -0.00295 -0.00048 -0.01503 -0.01438 -0.03640 D44 -3.07761 0.00175 -0.00084 0.01739 0.01412 -3.06350 D45 3.07199 -0.00125 0.00058 -0.00613 -0.00402 3.06797 D46 0.01640 0.00345 0.00022 0.02629 0.02448 0.04088 D47 0.04528 0.00164 0.00000 0.01230 0.01195 0.05723 D48 -3.05839 0.00020 -0.00084 0.00496 0.00350 -3.05489 D49 -0.00902 0.00307 0.00071 0.01179 0.01145 0.00243 D50 -2.60218 0.00506 -0.00258 0.08947 0.08342 -2.51876 D51 3.04871 -0.00204 0.00097 -0.01934 -0.01583 3.03289 D52 0.45556 -0.00006 -0.00232 0.05835 0.05615 0.51170 D53 -2.33442 0.01046 0.00065 0.23653 0.23175 -2.10267 D54 -1.73166 0.01567 0.00315 0.21482 0.21733 -1.51433 D55 0.90651 0.01655 0.00030 0.27444 0.26533 1.17185 D56 1.50927 0.02176 0.00280 0.25273 0.25092 1.76019 D57 0.03727 -0.00221 -0.00073 -0.00496 -0.00490 0.03237 D58 -3.07164 0.00028 0.00025 -0.00104 0.00021 -3.07143 D59 2.71437 -0.00591 0.00258 -0.11001 -0.10891 2.60546 D60 -0.39455 -0.00342 0.00356 -0.10609 -0.10380 -0.49835 D61 -0.05072 0.00014 0.00043 -0.00476 -0.00451 -0.05523 D62 3.06472 -0.00181 -0.00036 -0.00767 -0.00835 3.05637 Item Value Threshold Converged? Maximum Force 0.025983 0.000450 NO RMS Force 0.005452 0.000300 NO Maximum Displacement 0.871721 0.001800 NO RMS Displacement 0.192104 0.001200 NO Predicted change in Energy=-2.536760D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385487 0.062004 -0.204383 2 6 0 0.450101 1.441778 -0.212283 3 6 0 -0.669597 2.142561 0.205718 4 6 0 -2.009036 1.606959 -0.163484 5 6 0 -2.081053 0.103038 -0.118460 6 6 0 -0.783049 -0.544781 0.235137 7 1 0 -0.643502 3.249038 0.283185 8 1 0 -2.799671 2.030142 0.522082 9 1 0 -2.871311 -0.194785 0.627702 10 1 0 -0.809625 -1.635149 0.393548 11 1 0 1.303401 -0.525497 -0.343343 12 1 0 1.417281 1.933141 -0.357507 13 1 0 -2.421085 -0.295733 -1.112135 14 1 0 -2.272675 1.985991 -1.189388 15 6 0 -1.996722 1.768854 2.641451 16 6 0 -0.609119 1.462003 2.223043 17 6 0 -0.447676 0.060150 2.265645 18 6 0 -1.764894 -0.522369 2.717536 19 1 0 0.192944 2.175646 2.026130 20 1 0 0.474796 -0.461662 2.560512 21 8 0 -2.678681 0.545152 2.887376 22 8 0 -2.167373 -1.644087 2.981922 23 8 0 -2.629731 2.794314 2.840094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381308 0.000000 3 C 2.368566 1.385477 0.000000 4 C 2.849965 2.465161 1.489052 0.000000 5 C 2.468377 2.864920 2.501390 1.506318 0.000000 6 C 1.388107 2.380601 2.689897 2.508372 1.493156 7 H 3.384336 2.169711 1.109492 2.181884 3.482124 8 H 3.813994 3.383265 2.156372 1.128800 2.154168 9 H 3.371207 3.796800 3.238642 2.148435 1.126927 10 H 2.160126 3.379559 3.784969 3.501448 2.213589 11 H 1.098651 2.148364 3.363440 3.943597 3.449660 12 H 2.142242 1.094517 2.171668 3.447273 3.955346 13 H 2.971336 3.474534 3.278677 2.165632 1.123401 14 H 3.426045 2.943537 2.130890 1.125011 2.174654 15 C 4.084976 3.773290 2.798877 2.809630 3.224773 16 C 2.973489 2.655780 2.129887 2.770612 3.081560 17 C 2.606761 2.975739 2.937514 3.275841 2.890279 18 C 3.674676 4.165082 3.822402 3.590810 2.921294 19 H 3.078919 2.369638 2.014689 3.156981 3.750471 20 H 2.815466 3.363344 3.692787 4.227147 3.745416 21 O 4.379673 4.494563 3.712065 3.299031 3.096397 22 O 4.424972 5.155257 4.928423 4.526362 3.559812 23 O 5.081919 4.542216 3.347663 3.288853 4.036962 6 7 8 9 10 6 C 0.000000 7 H 3.796689 0.000000 8 H 3.283189 2.488341 0.000000 9 H 2.153472 4.116034 2.228584 0.000000 10 H 1.102136 4.888258 4.172669 2.525872 0.000000 11 H 2.165245 4.293028 4.910749 4.298897 2.497842 12 H 3.366420 2.527627 4.308802 4.887815 4.272692 13 H 2.135493 4.203822 2.867698 1.799980 2.580295 14 H 3.263904 2.533369 1.791313 2.901028 4.214127 15 C 3.551937 3.095734 2.281386 2.945500 4.248471 16 C 2.830054 2.637750 2.831001 3.226077 3.602723 17 C 2.145082 3.759988 3.528847 2.936299 2.551429 18 C 2.669611 4.626780 3.522228 2.387231 2.748043 19 H 3.400138 2.211260 3.352473 4.118762 4.265282 20 H 2.645081 4.495121 4.591995 3.873423 2.778946 21 O 3.437404 4.270219 2.795434 2.385527 3.803454 22 O 3.266444 5.792067 4.466607 2.852781 2.922882 23 O 4.620129 3.269505 2.446634 3.726628 5.377595 11 12 13 14 15 11 H 0.000000 12 H 2.461315 0.000000 13 H 3.809939 4.502266 0.000000 14 H 4.451032 3.782935 2.287850 0.000000 15 C 5.006381 4.547105 4.304882 3.846898 0.000000 16 C 3.767523 3.314741 4.182854 3.832318 1.481440 17 C 3.196259 3.723854 3.928154 4.356230 2.336759 18 C 4.333985 5.060797 3.892085 4.670520 2.304177 19 H 3.760810 2.690639 4.773842 4.056452 2.310570 20 H 3.020436 3.890784 4.679957 5.253699 3.330188 21 O 5.238398 5.406727 4.095062 4.342909 1.422320 22 O 4.935068 6.066143 4.317839 5.530677 3.434124 23 O 6.051855 5.229205 5.021160 4.125239 1.221364 16 17 18 19 20 16 C 0.000000 17 C 1.411762 0.000000 18 C 2.349058 1.509502 0.000000 19 H 1.091497 2.223305 3.404476 0.000000 20 H 2.233663 1.100086 2.246009 2.705624 0.000000 21 O 2.359034 2.366254 1.415434 3.412694 3.326400 22 O 3.556944 2.524843 1.220713 4.590750 2.925196 23 O 2.497734 3.544998 3.429774 3.002129 4.507509 21 22 23 21 O 0.000000 22 O 2.250143 0.000000 23 O 2.250192 4.464672 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 -2.124177 -1.097790 -0.455771 2 6 0 -2.395468 0.235465 -0.694194 3 6 0 -1.575241 1.177936 -0.095427 4 6 0 -1.089212 0.906803 1.285710 5 6 0 -0.762308 -0.543691 1.526947 6 6 0 -1.041670 -1.420435 0.351026 7 1 0 -1.709383 2.257923 -0.311313 8 1 0 -0.172468 1.528029 1.504449 9 1 0 0.325339 -0.622483 1.811163 10 1 0 -0.713254 -2.469076 0.435865 11 1 0 -2.624524 -1.869711 -1.056457 12 1 0 -3.107355 0.506288 -1.480222 13 1 0 -1.345506 -0.928310 2.406708 14 1 0 -1.869525 1.263697 2.013301 15 6 0 1.216463 1.246875 -0.283440 16 6 0 0.189140 0.633762 -1.157147 17 6 0 0.374188 -0.765360 -1.121251 18 6 0 1.541141 -1.032854 -0.201868 19 1 0 -0.516192 1.152230 -1.809115 20 1 0 0.222256 -1.445544 -1.972400 21 8 0 1.984803 0.208899 0.312590 22 8 0 2.160854 -2.027652 0.139414 23 8 0 1.543527 2.391587 -0.010690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240727 0.9107855 0.6915497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 473.2322897076 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992636 0.069388 -0.010815 -0.098707 Ang= 13.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.320574617816E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9993 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 0.015163501 -0.012529252 0.001364216 2 6 0.012662219 0.005930081 -0.003847089 3 6 -0.018150100 0.015536110 -0.024786641 4 6 -0.007629867 0.008975531 0.002453417 5 6 -0.004641440 -0.010150914 0.006304114 6 6 -0.005091025 -0.009455083 -0.002242141 7 1 0.001899441 -0.003400307 0.005690491 8 1 0.000152010 0.001641632 -0.003196382 9 1 -0.000687430 -0.002362561 -0.001775080 10 1 -0.001232012 -0.000491790 0.001806707 11 1 0.001078792 -0.002222591 -0.001969985 12 1 0.002790019 0.004134925 -0.001854417 13 1 0.001577668 -0.001021153 -0.000945895 14 1 0.001685132 -0.000865266 -0.001181906 15 6 0.002509252 -0.007121759 0.007950498 16 6 0.001550808 -0.005055843 -0.009140767 17 6 -0.017154651 -0.006506692 0.005794290 18 6 0.008196800 0.015248602 0.004433442 19 1 0.003506434 0.005457844 0.028604360 20 1 -0.002791407 0.000800021 -0.011019609 21 8 0.004856236 0.002434811 0.000766535 22 8 0.000220087 0.005040594 -0.002829344 23 8 -0.000470470 -0.004016940 -0.000378815 ------------------------------------------------------------------- Cartesian Forces: Max 0.028604360 RMS 0.007919581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019921304 RMS 0.005777366 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= -9.28D-03 DEPred=-2.54D-02 R= 3.66D-01 Trust test= 3.66D-01 RLast= 7.59D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00758 0.00937 0.00972 0.01111 0.01254 Eigenvalues --- 0.01412 0.01825 0.02055 0.02080 0.02504 Eigenvalues --- 0.02655 0.03125 0.03323 0.03709 0.03773 Eigenvalues --- 0.04053 0.05242 0.05683 0.06327 0.08569 Eigenvalues --- 0.08728 0.09081 0.09727 0.11337 0.12088 Eigenvalues --- 0.12590 0.14208 0.14447 0.15570 0.16020 Eigenvalues --- 0.18101 0.19593 0.22008 0.22994 0.24931 Eigenvalues --- 0.24978 0.25033 0.28472 0.30612 0.30998 Eigenvalues --- 0.31008 0.31009 0.31027 0.31265 0.31809 Eigenvalues --- 0.32900 0.33507 0.33584 0.33661 0.33691 Eigenvalues --- 0.34743 0.34944 0.40261 0.41543 0.43105 Eigenvalues --- 0.45541 0.51922 0.55430 0.70955 0.96899 Eigenvalues --- 0.971711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.30916696D-02 EMin= 7.58402466D-03 Quartic linear search produced a step of -0.30224. Iteration 1 RMS(Cart)= 0.11203194 RMS(Int)= 0.00461641 Iteration 2 RMS(Cart)= 0.00789981 RMS(Int)= 0.00102848 Iteration 3 RMS(Cart)= 0.00007613 RMS(Int)= 0.00102812 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00102812 Iteration 1 RMS(Cart)= 0.00021182 RMS(Int)= 0.00006785 Iteration 2 RMS(Cart)= 0.00007890 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00002899 RMS(Int)= 0.00008119 Iteration 4 RMS(Cart)= 0.00001061 RMS(Int)= 0.00008367 Iteration 5 RMS(Cart)= 0.00000388 RMS(Int)= 0.00008462 Iteration 6 RMS(Cart)= 0.00000142 RMS(Int)= 0.00008497 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00008510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 0.01943 0.02004 0.01563 0.03586 2.64616 R2 2.62314 0.01272 -0.00539 0.03019 0.02471 2.64785 R3 2.07615 0.00234 -0.00132 0.00805 0.00673 2.08288 R4 2.61817 0.01540 -0.00857 0.04515 0.03781 2.65598 R5 2.06834 0.00457 -0.00030 0.01257 0.01227 2.08061 R6 4.47797 0.00508 -0.07876 0.13412 0.05469 4.53266 R7 2.81390 0.00685 -0.00248 0.01889 0.01654 2.83044 R8 2.09664 -0.00295 0.00121 -0.00824 -0.00703 2.08960 R9 4.02490 0.00753 0.00000 0.00000 0.00000 4.02491 R10 3.80721 0.01330 -0.06843 0.19878 0.12943 3.93664 R11 2.84653 0.01819 0.00988 0.02417 0.03405 2.88058 R12 2.13312 -0.00143 0.00035 -0.00306 -0.00271 2.13041 R13 2.12596 0.00039 -0.00058 0.00244 0.00185 2.12782 R14 2.82166 0.00629 -0.00415 0.01250 0.00823 2.82988 R15 2.12958 -0.00007 0.00032 -0.00050 -0.00018 2.12940 R16 2.12292 0.00072 0.00003 0.00259 0.00261 2.12553 R17 2.08273 0.00078 0.00309 -0.00348 -0.00039 2.08234 R18 4.05362 0.00114 0.00000 0.00000 0.00000 4.05362 R19 2.79951 -0.00183 -0.00142 -0.00598 -0.00708 2.79244 R20 2.68780 -0.01317 -0.00513 -0.02064 -0.02585 2.66195 R21 2.30804 -0.00319 -0.00060 -0.00441 -0.00502 2.30303 R22 2.66784 -0.00421 -0.01790 0.02234 0.00461 2.67245 R23 2.06263 -0.00162 -0.00730 0.00608 -0.00186 2.06077 R24 2.85255 -0.01195 -0.00409 -0.02887 -0.03311 2.81943 R25 2.07886 -0.00567 -0.00225 -0.00711 -0.00936 2.06950 R26 2.67478 -0.00967 -0.00276 -0.01729 -0.02052 2.65426 R27 2.30681 -0.00532 0.00005 -0.00603 -0.00598 2.30084 A1 2.06898 -0.00173 0.00419 -0.01117 -0.00634 2.06264 A2 2.08788 0.00213 -0.00051 0.01206 0.01113 2.09901 A3 2.10555 -0.00013 -0.00164 0.00251 0.00052 2.10606 A4 2.05524 -0.00164 -0.00134 0.00188 0.00103 2.05627 A5 2.08349 -0.00077 -0.00034 0.00844 0.00790 2.09139 A6 1.87431 0.00055 0.00967 -0.02139 -0.01083 1.86348 A7 2.12599 0.00258 0.00397 -0.01077 -0.00684 2.11914 A8 1.65309 -0.00193 0.00475 -0.01772 -0.01315 1.63993 A9 2.06034 0.00352 0.01140 -0.00414 0.00658 2.06692 A10 2.10191 -0.00550 -0.00306 0.00683 0.00293 2.10483 A11 1.97924 0.00351 -0.00557 0.02296 0.01724 1.99648 A12 2.23325 0.00353 -0.00914 0.01516 0.00620 2.23944 A13 1.48114 -0.00224 0.01179 -0.03572 -0.02447 1.45667 A14 1.97656 -0.00277 0.00342 -0.00261 0.00157 1.97813 A15 1.92262 0.00149 0.00083 -0.00040 0.00012 1.92274 A16 1.89200 -0.00030 -0.00422 -0.00943 -0.01392 1.87809 A17 1.89933 0.00164 0.00224 0.01111 0.01325 1.91258 A18 1.93096 0.00079 0.00206 -0.01093 -0.00933 1.92163 A19 1.83733 -0.00069 -0.00505 0.01333 0.00845 1.84578 A20 1.98088 0.00335 0.00155 0.00001 0.00203 1.98291 A21 1.89355 0.00068 0.00120 0.01786 0.01893 1.91248 A22 1.92030 -0.00026 0.00338 -0.00650 -0.00337 1.91693 A23 1.91574 -0.00102 0.00077 -0.00060 -0.00007 1.91567 A24 1.89503 -0.00280 -0.00368 -0.01151 -0.01542 1.87960 A25 1.85417 -0.00016 -0.00358 0.00079 -0.00274 1.85143 A26 2.05687 0.00131 0.00871 0.00777 0.01653 2.07340 A27 2.09240 0.00042 -0.00072 0.00751 0.00646 2.09886 A28 2.02896 -0.00123 -0.00545 0.00011 -0.00584 2.02312 A29 1.89624 0.00356 -0.00009 0.01143 0.01195 1.90818 A30 2.35363 0.00104 -0.00134 0.00454 0.00288 2.35652 A31 2.03279 -0.00467 0.00133 -0.01574 -0.01465 2.01814 A32 1.87996 -0.00304 0.00344 -0.01224 -0.01008 1.86989 A33 2.21907 -0.01709 -0.00221 -0.06520 -0.06887 2.15020 A34 2.17809 0.01992 -0.00042 0.06330 0.05849 2.23658 A35 1.86757 -0.00319 -0.00144 -0.00892 -0.00951 1.85806 A36 2.18339 0.00257 0.02423 -0.01759 0.00682 2.19021 A37 2.05832 0.00151 -0.00797 0.01540 0.00693 2.06525 A38 1.88412 0.00700 0.00326 0.01875 0.02182 1.90594 A39 2.35626 -0.00224 -0.00277 -0.00315 -0.00600 2.35026 A40 2.04226 -0.00465 -0.00045 -0.01479 -0.01531 2.02695 A41 1.61849 0.00627 0.05182 -0.07400 -0.02342 1.59507 A42 1.40775 -0.00175 0.03317 -0.09021 -0.05716 1.35059 A43 1.89504 -0.00427 -0.00503 -0.00919 -0.01423 1.88081 D1 -0.01430 -0.00119 0.00009 0.01446 0.01468 0.00037 D2 2.92578 0.00004 0.01448 0.01067 0.02547 2.95124 D3 1.07624 0.00245 0.00199 0.04309 0.04538 1.12162 D4 -2.93979 -0.00253 -0.01132 -0.00330 -0.01466 -2.95445 D5 0.00029 -0.00130 0.00307 -0.00708 -0.00387 -0.00358 D6 -1.84924 0.00111 -0.00942 0.02534 0.01605 -1.83320 D7 0.65218 -0.00173 -0.02484 0.00075 -0.02403 0.62815 D8 -2.98305 -0.00100 -0.02059 0.03449 0.01410 -2.96895 D9 -2.70778 -0.00010 -0.01319 0.01988 0.00678 -2.70100 D10 -0.05983 0.00064 -0.00893 0.05362 0.04491 -0.01492 D11 -0.65589 0.00167 0.02484 -0.01372 0.01103 -0.64486 D12 3.06852 -0.00238 0.02126 -0.06896 -0.04734 3.02118 D13 2.69242 0.00083 0.01051 -0.01223 -0.00176 2.69066 D14 0.13364 -0.00322 0.00692 -0.06747 -0.06013 0.07351 D15 -0.74181 -0.00883 -0.00352 -0.07407 -0.07795 -0.81976 D16 -2.88495 -0.00733 -0.00845 -0.06931 -0.07795 -2.96289 D17 0.65524 -0.00110 -0.02317 0.00079 -0.02215 0.63309 D18 2.78675 0.00018 -0.01716 0.01305 -0.00371 2.78305 D19 -1.49456 -0.00001 -0.02503 0.02347 -0.00131 -1.49587 D20 -3.02980 -0.00025 -0.01955 0.04783 0.02834 -3.00147 D21 -0.89829 0.00103 -0.01354 0.06009 0.04678 -0.85151 D22 1.10358 0.00083 -0.02140 0.07052 0.04918 1.15276 D23 -1.24348 0.00189 -0.01352 0.02732 0.01301 -1.23047 D24 0.88803 0.00317 -0.00751 0.03958 0.03146 0.91949 D25 2.88990 0.00298 -0.01538 0.05000 0.03385 2.92375 D26 0.26139 -0.01145 -0.03305 -0.02784 -0.06110 0.20028 D27 2.28293 -0.00776 -0.03333 -0.02323 -0.05719 2.22574 D28 -0.03887 0.00010 0.00112 0.00794 0.00894 -0.02993 D29 2.09546 0.00153 0.00404 0.02013 0.02426 2.11973 D30 -2.16613 0.00157 0.00229 0.02764 0.02990 -2.13622 D31 -2.18332 -0.00113 -0.00404 0.00211 -0.00215 -2.18547 D32 -0.04899 0.00030 -0.00111 0.01430 0.01317 -0.03581 D33 1.97261 0.00035 -0.00286 0.02181 0.01882 1.99142 D34 2.08930 -0.00169 -0.00039 -0.01429 -0.01474 2.07456 D35 -2.05955 -0.00025 0.00253 -0.00209 0.00058 -2.05898 D36 -0.03796 -0.00021 0.00078 0.00541 0.00622 -0.03174 D37 -0.59306 0.00074 0.02328 -0.01558 0.00779 -0.58527 D38 3.02435 -0.00040 0.01811 -0.05009 -0.03185 2.99250 D39 -2.71504 -0.00170 0.02008 -0.03818 -0.01813 -2.73318 D40 0.90237 -0.00283 0.01490 -0.07269 -0.05777 0.84460 D41 1.54821 0.00063 0.02596 -0.03234 -0.00631 1.54190 D42 -1.11756 -0.00051 0.02079 -0.06685 -0.04595 -1.16351 D43 -0.03640 0.00276 0.00435 -0.01550 -0.01089 -0.04729 D44 -3.06350 0.00316 -0.00427 0.11216 0.10231 -2.96118 D45 3.06797 0.00032 0.00122 -0.00746 -0.00410 3.06387 D46 0.04088 0.00073 -0.00740 0.12020 0.10910 0.14997 D47 0.05723 -0.00162 -0.00361 0.00697 0.00279 0.06002 D48 -3.05489 0.00021 -0.00106 0.00024 -0.00282 -3.05771 D49 0.00243 -0.00289 -0.00346 0.01693 0.01344 0.01587 D50 -2.51876 -0.00448 -0.02521 0.02818 0.00524 -2.51352 D51 3.03289 -0.00627 0.00478 -0.11736 -0.11799 2.91490 D52 0.51170 -0.00787 -0.01697 -0.10610 -0.12619 0.38551 D53 -2.10267 -0.01549 -0.07004 -0.06025 -0.12911 -2.23177 D54 -1.51433 -0.01505 -0.06569 -0.07392 -0.14037 -1.65470 D55 1.17185 -0.01303 -0.08019 0.09457 0.01583 1.18768 D56 1.76019 -0.01260 -0.07584 0.08091 0.00456 1.76475 D57 0.03237 0.00206 0.00148 -0.01285 -0.01191 0.02047 D58 -3.07143 -0.00167 -0.00006 -0.04108 -0.04097 -3.11241 D59 2.60546 0.00412 0.03292 -0.03603 -0.00386 2.60159 D60 -0.49835 0.00040 0.03137 -0.06425 -0.03293 -0.53128 D61 -0.05523 -0.00030 0.00136 0.00324 0.00535 -0.04988 D62 3.05637 0.00267 0.00252 0.02577 0.02843 3.08480 Item Value Threshold Converged? Maximum Force 0.019914 0.000450 NO RMS Force 0.005764 0.000300 NO Maximum Displacement 0.394104 0.001800 NO RMS Displacement 0.109682 0.001200 NO Predicted change in Energy=-1.029369D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453267 0.080168 -0.233673 2 6 0 0.458714 1.480404 -0.223115 3 6 0 -0.710818 2.137654 0.195931 4 6 0 -2.034634 1.547259 -0.181385 5 6 0 -2.040784 0.022963 -0.171909 6 6 0 -0.714004 -0.580094 0.172340 7 1 0 -0.722105 3.235090 0.330968 8 1 0 -2.841809 1.932648 0.504835 9 1 0 -2.825489 -0.346980 0.547207 10 1 0 -0.707760 -1.670109 0.333816 11 1 0 1.392047 -0.477889 -0.382456 12 1 0 1.405427 2.025414 -0.360680 13 1 0 -2.339530 -0.363743 -1.184998 14 1 0 -2.297739 1.928939 -1.207521 15 6 0 -1.922857 1.845856 2.767981 16 6 0 -0.611759 1.453596 2.210547 17 6 0 -0.560911 0.040341 2.220021 18 6 0 -1.867192 -0.425973 2.769735 19 1 0 0.209406 2.156195 2.064751 20 1 0 0.331525 -0.562430 2.418878 21 8 0 -2.674769 0.688533 3.049952 22 8 0 -2.350473 -1.515065 3.020230 23 8 0 -2.458541 2.903931 3.048645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400287 0.000000 3 C 2.402687 1.405483 0.000000 4 C 2.888727 2.494593 1.497807 0.000000 5 C 2.495471 2.893829 2.525081 1.524338 0.000000 6 C 1.401182 2.403602 2.717852 2.528797 1.497508 7 H 3.413774 2.186382 1.105770 2.198639 3.508498 8 H 3.851572 3.409969 2.163001 1.127366 2.178652 9 H 3.397421 3.836498 3.281560 2.178173 1.126831 10 H 2.175659 3.405373 3.810260 3.518165 2.213415 11 H 1.102212 2.175181 3.405531 3.985448 3.475559 12 H 2.169499 1.101012 2.191098 3.477758 3.990215 13 H 2.983587 3.486584 3.288869 2.179937 1.124784 14 H 3.454616 2.961127 2.128746 1.125992 2.184322 15 C 4.215868 3.840845 2.858255 2.966549 3.461185 16 C 2.999133 2.658823 2.129888 2.784724 3.124888 17 C 2.655326 3.013691 2.918584 3.195217 2.812767 18 C 3.828990 4.242790 3.812329 3.553983 2.980763 19 H 3.106784 2.398578 2.083180 3.232900 3.823176 20 H 2.731992 3.342077 3.649442 4.100106 3.561280 21 O 4.575687 4.599864 3.755328 3.404221 3.350420 22 O 4.581878 5.232939 4.899744 4.441612 3.556851 23 O 5.217842 4.608820 3.432156 3.528931 4.341252 6 7 8 9 10 6 C 0.000000 7 H 3.818489 0.000000 8 H 3.309378 2.493939 0.000000 9 H 2.157137 4.159592 2.280080 0.000000 10 H 1.101929 4.905221 4.190856 2.506189 0.000000 11 H 2.180296 4.331839 4.952122 4.320766 2.518655 12 H 3.400701 2.543244 4.335521 4.934893 4.313325 13 H 2.128735 4.226798 2.895036 1.799158 2.583808 14 H 3.272229 2.560391 1.796716 2.921882 4.225743 15 C 3.752854 3.051362 2.444143 3.248863 4.445630 16 C 2.881083 2.592048 2.848169 3.302935 3.645390 17 C 2.145082 3.714960 3.424206 2.841943 2.550485 18 C 2.846060 4.545569 3.412147 2.421612 2.970834 19 H 3.452706 2.244489 3.434126 4.216563 4.298596 20 H 2.477979 4.459896 4.467553 3.676454 2.579641 21 O 3.706032 4.206034 2.837842 2.712699 4.099965 22 O 3.415067 5.696287 4.295969 2.775952 3.152676 23 O 4.843034 3.242013 2.749774 4.118284 5.599766 11 12 13 14 15 11 H 0.000000 12 H 2.503433 0.000000 13 H 3.818609 4.517995 0.000000 14 H 4.481972 3.799985 2.293173 0.000000 15 C 5.129681 4.571459 4.547745 3.994002 0.000000 16 C 3.803884 3.317714 4.221095 3.840790 1.477694 17 C 3.294767 3.803553 3.862762 4.281520 2.327024 18 C 4.534494 5.149644 3.983327 4.642149 2.272512 19 H 3.784951 2.707450 4.838184 4.128581 2.266581 20 H 2.996552 3.946663 4.490205 5.125497 3.317221 21 O 5.448023 5.483399 4.376582 4.450487 1.408643 22 O 5.163377 6.170278 4.360001 5.453240 3.397392 23 O 6.167349 5.227384 5.349354 4.369372 1.218710 16 17 18 19 20 16 C 0.000000 17 C 1.414201 0.000000 18 C 2.328430 1.491980 0.000000 19 H 1.090510 2.257063 3.387750 0.000000 20 H 2.235520 1.095135 2.230712 2.744311 0.000000 21 O 2.354981 2.361638 1.404574 3.382768 3.316771 22 O 3.534355 2.502430 1.217551 4.576469 2.908995 23 O 2.493288 3.533803 3.393486 2.940255 4.494078 21 22 23 21 O 0.000000 22 O 2.227532 0.000000 23 O 2.225925 4.420409 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 -2.309554 -0.791238 -0.638481 2 6 0 -2.367666 0.606912 -0.689492 3 6 0 -1.429861 1.330337 0.067185 4 6 0 -1.032142 0.796538 1.408939 5 6 0 -0.950915 -0.724977 1.453667 6 6 0 -1.323569 -1.383797 0.161531 7 1 0 -1.359361 2.429917 -0.025988 8 1 0 -0.043783 1.237155 1.725099 9 1 0 0.088368 -1.038890 1.755492 10 1 0 -1.139343 -2.468659 0.103382 11 1 0 -2.901231 -1.397901 -1.343286 12 1 0 -3.004557 1.101564 -1.439103 13 1 0 -1.639514 -1.120634 2.250175 14 1 0 -1.785736 1.166077 2.159536 15 6 0 1.406628 1.159468 -0.240634 16 6 0 0.264865 0.690426 -1.053011 17 6 0 0.311208 -0.722998 -1.060035 18 6 0 1.483280 -1.111679 -0.222671 19 1 0 -0.320651 1.348374 -1.696041 20 1 0 0.041760 -1.363765 -1.906283 21 8 0 2.092748 0.047327 0.285346 22 8 0 1.999081 -2.169571 0.089166 23 8 0 1.876971 2.248847 0.037367 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2340117 0.8639288 0.6628499 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.8188057465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997714 -0.042718 0.006600 0.051940 Ang= -7.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.424123364321E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9991 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 0.000768544 0.008286924 0.004055566 2 6 -0.003388010 -0.008386105 0.002124199 3 6 -0.007172323 -0.005297181 -0.018928671 4 6 0.001310802 -0.000370495 0.002708690 5 6 0.001753801 -0.000677349 0.002900610 6 6 -0.002525613 0.005491410 0.002370203 7 1 0.001596643 -0.002428665 0.002453094 8 1 0.001977078 -0.000451849 -0.000679715 9 1 0.001065133 0.000363488 -0.001017910 10 1 -0.000169741 0.000267755 0.000542695 11 1 -0.001987039 0.000883329 -0.000713959 12 1 -0.002279338 0.000491549 -0.000636985 13 1 0.000672607 0.000849595 -0.000378605 14 1 0.000890254 -0.001574917 -0.000046422 15 6 -0.001462206 0.001529696 0.001723990 16 6 0.004129513 0.000940931 -0.013036599 17 6 0.001426972 -0.001960467 -0.002671990 18 6 0.003288722 0.002033229 -0.001387644 19 1 0.006555913 -0.000016764 0.022794505 20 1 0.000160863 0.000572081 -0.004403869 21 8 -0.001772549 0.000557910 0.001836304 22 8 -0.002504944 -0.006520095 0.000605918 23 8 -0.002335083 0.005415994 -0.000213404 ------------------------------------------------------------------- Cartesian Forces: Max 0.022794505 RMS 0.004828798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012061272 RMS 0.002416233 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= -1.04D-02 DEPred=-1.03D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 2.4000D+00 1.2928D+00 Trust test= 1.01D+00 RLast= 4.31D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.00931 0.00974 0.01198 0.01228 Eigenvalues --- 0.01440 0.01795 0.02063 0.02088 0.02492 Eigenvalues --- 0.02735 0.02990 0.03352 0.03603 0.03779 Eigenvalues --- 0.03992 0.05186 0.05396 0.05839 0.08644 Eigenvalues --- 0.08720 0.09132 0.09795 0.11330 0.11852 Eigenvalues --- 0.12509 0.14164 0.14471 0.15464 0.15822 Eigenvalues --- 0.17883 0.18893 0.21843 0.22912 0.24960 Eigenvalues --- 0.24996 0.25241 0.28470 0.30328 0.30904 Eigenvalues --- 0.31007 0.31008 0.31019 0.31090 0.31912 Eigenvalues --- 0.33110 0.33470 0.33562 0.33692 0.33751 Eigenvalues --- 0.34722 0.35649 0.40316 0.42957 0.45576 Eigenvalues --- 0.46912 0.52447 0.61281 0.71402 0.96982 Eigenvalues --- 0.991201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-6.97083394D-03 EMin= 7.57352259D-03 Quartic linear search produced a step of 0.20001. Iteration 1 RMS(Cart)= 0.06376918 RMS(Int)= 0.00459047 Iteration 2 RMS(Cart)= 0.00891000 RMS(Int)= 0.00060377 Iteration 3 RMS(Cart)= 0.00006745 RMS(Int)= 0.00060319 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00060319 Iteration 1 RMS(Cart)= 0.00015496 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004924 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00001839 RMS(Int)= 0.00005234 Iteration 4 RMS(Cart)= 0.00000675 RMS(Int)= 0.00005381 Iteration 5 RMS(Cart)= 0.00000246 RMS(Int)= 0.00005437 Iteration 6 RMS(Cart)= 0.00000090 RMS(Int)= 0.00005457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64616 -0.00907 0.00717 -0.03357 -0.02677 2.61939 R2 2.64785 -0.00202 0.00494 0.01052 0.01566 2.66351 R3 2.08288 -0.00204 0.00135 -0.00551 -0.00416 2.07872 R4 2.65598 -0.00551 0.00756 0.00097 0.00739 2.66336 R5 2.08061 -0.00164 0.00245 -0.00375 -0.00130 2.07931 R6 4.53266 0.00328 0.01094 0.16790 0.17868 4.71134 R7 2.83044 -0.00401 0.00331 -0.01097 -0.00798 2.82246 R8 2.08960 -0.00213 -0.00141 -0.00733 -0.00874 2.08087 R9 4.02491 -0.00086 0.00000 0.00000 0.00000 4.02490 R10 3.93664 0.01206 0.02589 0.23712 0.26360 4.20024 R11 2.88058 -0.00407 0.00681 -0.00784 -0.00097 2.87961 R12 2.13041 -0.00198 -0.00054 -0.00644 -0.00698 2.12343 R13 2.12782 -0.00070 0.00037 -0.00221 -0.00184 2.12598 R14 2.82988 -0.00571 0.00165 -0.01353 -0.01152 2.81836 R15 2.12940 -0.00151 -0.00004 -0.00498 -0.00501 2.12439 R16 2.12553 -0.00013 0.00052 -0.00031 0.00022 2.12575 R17 2.08234 -0.00019 -0.00008 -0.00093 -0.00101 2.08134 R18 4.05362 -0.00802 0.00000 0.00000 0.00000 4.05362 R19 2.79244 0.00475 -0.00142 0.01005 0.00881 2.80125 R20 2.66195 0.00303 -0.00517 0.00531 0.00014 2.66209 R21 2.30303 0.00568 -0.00100 0.00596 0.00496 2.30799 R22 2.67245 -0.00071 0.00092 0.01015 0.01152 2.68398 R23 2.06077 -0.00535 -0.00037 -0.01723 -0.01726 2.04351 R24 2.81943 0.00136 -0.00662 -0.00227 -0.00901 2.81042 R25 2.06950 -0.00098 -0.00187 -0.00296 -0.00483 2.06468 R26 2.65426 0.00487 -0.00410 0.00939 0.00508 2.65934 R27 2.30084 0.00695 -0.00120 0.00737 0.00618 2.30702 A1 2.06264 0.00151 -0.00127 -0.00071 -0.00274 2.05990 A2 2.09901 -0.00073 0.00223 0.00649 0.00892 2.10793 A3 2.10606 -0.00058 0.00010 -0.00222 -0.00200 2.10406 A4 2.05627 -0.00077 0.00021 -0.00631 -0.00590 2.05037 A5 2.09139 0.00058 0.00158 0.01476 0.01656 2.10795 A6 1.86348 0.00027 -0.00217 -0.00317 -0.00618 1.85730 A7 2.11914 0.00048 -0.00137 -0.00467 -0.00681 2.11233 A8 1.63993 -0.00245 -0.00263 -0.02000 -0.02166 1.61827 A9 2.06692 0.00111 0.00132 0.00158 0.00374 2.07066 A10 2.10483 -0.00118 0.00059 -0.00536 -0.00622 2.09862 A11 1.99648 0.00073 0.00345 0.01215 0.01557 2.01206 A12 2.23944 0.00150 0.00124 0.03041 0.03059 2.27004 A13 1.45667 -0.00168 -0.00489 -0.03834 -0.04219 1.41449 A14 1.97813 0.00047 0.00031 -0.00298 -0.00350 1.97463 A15 1.92274 -0.00036 0.00002 -0.00401 -0.00360 1.91914 A16 1.87809 -0.00003 -0.00278 -0.00152 -0.00430 1.87379 A17 1.91258 0.00030 0.00265 0.00585 0.00851 1.92109 A18 1.92163 -0.00101 -0.00187 -0.00907 -0.01052 1.91112 A19 1.84578 0.00063 0.00169 0.01259 0.01420 1.85998 A20 1.98291 -0.00160 0.00041 -0.00740 -0.00707 1.97584 A21 1.91248 0.00119 0.00379 0.00917 0.01291 1.92538 A22 1.91693 -0.00071 -0.00067 -0.00740 -0.00810 1.90884 A23 1.91567 0.00028 -0.00001 0.00352 0.00337 1.91904 A24 1.87960 0.00082 -0.00309 -0.00318 -0.00624 1.87336 A25 1.85143 0.00012 -0.00055 0.00593 0.00541 1.85684 A26 2.07340 0.00041 0.00331 -0.00289 0.00067 2.07408 A27 2.09886 0.00033 0.00129 0.00017 0.00122 2.10009 A28 2.02312 -0.00060 -0.00117 -0.00168 -0.00302 2.02011 A29 1.90818 -0.00277 0.00239 -0.00781 -0.00539 1.90279 A30 2.35652 0.00042 0.00058 0.00247 0.00252 2.35904 A31 2.01814 0.00236 -0.00293 0.00649 0.00302 2.02116 A32 1.86989 0.00234 -0.00202 0.00529 0.00291 1.87279 A33 2.15020 -0.00116 -0.01378 -0.01291 -0.02740 2.12280 A34 2.23658 -0.00129 0.01170 -0.00062 0.00902 2.24560 A35 1.85806 0.00008 -0.00190 -0.00279 -0.00456 1.85349 A36 2.19021 -0.00029 0.00136 0.00148 0.00273 2.19294 A37 2.06525 0.00138 0.00139 0.01389 0.01480 2.08004 A38 1.90594 -0.00036 0.00436 0.00163 0.00589 1.91183 A39 2.35026 -0.00052 -0.00120 -0.00256 -0.00382 2.34645 A40 2.02695 0.00088 -0.00306 0.00103 -0.00209 2.02486 A41 1.59507 -0.00503 -0.00468 -0.07750 -0.08469 1.51038 A42 1.35059 -0.00494 -0.01143 -0.10182 -0.11321 1.23738 A43 1.88081 0.00074 -0.00285 0.00465 0.00191 1.88272 D1 0.00037 -0.00071 0.00294 -0.00646 -0.00343 -0.00305 D2 2.95124 0.00101 0.00509 0.01465 0.01951 2.97075 D3 1.12162 0.00360 0.00908 0.03479 0.04313 1.16475 D4 -2.95445 -0.00184 -0.00293 -0.02746 -0.03016 -2.98461 D5 -0.00358 -0.00012 -0.00077 -0.00635 -0.00723 -0.01081 D6 -1.83320 0.00248 0.00321 0.01379 0.01639 -1.81681 D7 0.62815 0.00004 -0.00481 0.02283 0.01806 0.64620 D8 -2.96895 0.00022 0.00282 0.01161 0.01455 -2.95440 D9 -2.70100 0.00115 0.00136 0.04489 0.04595 -2.65505 D10 -0.01492 0.00133 0.00898 0.03367 0.04244 0.02753 D11 -0.64486 0.00146 0.00221 -0.01167 -0.00993 -0.65478 D12 3.02118 -0.00016 -0.00947 -0.03292 -0.04294 2.97823 D13 2.69066 -0.00030 -0.00035 -0.03536 -0.03562 2.65504 D14 0.07351 -0.00191 -0.01203 -0.05662 -0.06863 0.00488 D15 -0.81976 -0.00198 -0.01559 -0.08259 -0.09686 -0.91662 D16 -2.96289 -0.00169 -0.01559 -0.08960 -0.10453 -3.06742 D17 0.63309 -0.00071 -0.00443 0.01399 0.00970 0.64279 D18 2.78305 -0.00025 -0.00074 0.01646 0.01556 2.79861 D19 -1.49587 0.00029 -0.00026 0.02845 0.02814 -1.46773 D20 -3.00147 0.00024 0.00567 0.02907 0.03495 -2.96652 D21 -0.85151 0.00070 0.00936 0.03154 0.04081 -0.81070 D22 1.15276 0.00124 0.00984 0.04353 0.05339 1.20614 D23 -1.23047 -0.00056 0.00260 0.00453 0.00787 -1.22260 D24 0.91949 -0.00010 0.00629 0.00700 0.01374 0.93322 D25 2.92375 0.00045 0.00677 0.01900 0.02631 2.95006 D26 0.20028 0.00068 -0.01222 -0.03130 -0.04424 0.15605 D27 2.22574 0.00063 -0.01144 -0.03920 -0.05177 2.17397 D28 -0.02993 0.00018 0.00179 0.00295 0.00500 -0.02493 D29 2.11973 0.00031 0.00485 0.00920 0.01409 2.13381 D30 -2.13622 0.00073 0.00598 0.01741 0.02338 -2.11284 D31 -2.18547 0.00009 -0.00043 0.00589 0.00578 -2.17968 D32 -0.03581 0.00022 0.00263 0.01214 0.01487 -0.02094 D33 1.99142 0.00064 0.00376 0.02034 0.02417 2.01559 D34 2.07456 -0.00027 -0.00295 -0.00753 -0.01024 2.06431 D35 -2.05898 -0.00014 0.00012 -0.00128 -0.00115 -2.06013 D36 -0.03174 0.00028 0.00124 0.00693 0.00814 -0.02360 D37 -0.58527 0.00121 0.00156 -0.01809 -0.01673 -0.60200 D38 2.99250 0.00082 -0.00637 -0.00784 -0.01442 2.97808 D39 -2.73318 0.00059 -0.00363 -0.02743 -0.03105 -2.76422 D40 0.84460 0.00019 -0.01155 -0.01719 -0.02873 0.81586 D41 1.54190 -0.00015 -0.00126 -0.03454 -0.03578 1.50612 D42 -1.16351 -0.00054 -0.00919 -0.02430 -0.03346 -1.19698 D43 -0.04729 0.00031 -0.00218 0.00594 0.00395 -0.04334 D44 -2.96118 0.00088 0.02046 0.04033 0.05879 -2.90239 D45 3.06387 0.00053 -0.00082 0.05742 0.05744 3.12131 D46 0.14997 0.00110 0.02182 0.09181 0.11228 0.26226 D47 0.06002 -0.00055 0.00056 -0.01516 -0.01477 0.04525 D48 -3.05771 -0.00071 -0.00056 -0.05550 -0.05669 -3.11440 D49 0.01587 0.00002 0.00269 0.00519 0.00777 0.02364 D50 -2.51352 -0.00237 0.00105 -0.01969 -0.01822 -2.53173 D51 2.91490 -0.00053 -0.02360 -0.03351 -0.05857 2.85632 D52 0.38551 -0.00291 -0.02524 -0.05839 -0.08456 0.30095 D53 -2.23177 -0.00034 -0.02582 0.01685 -0.01040 -2.24218 D54 -1.65470 -0.00233 -0.02808 -0.01770 -0.04462 -1.69932 D55 1.18768 -0.00013 0.00317 0.05858 0.05961 1.24728 D56 1.76475 -0.00213 0.00091 0.02403 0.02539 1.79014 D57 0.02047 -0.00030 -0.00238 -0.01460 -0.01706 0.00340 D58 -3.11241 -0.00095 -0.00820 -0.02955 -0.03758 3.13320 D59 2.60159 0.00124 -0.00077 0.00360 0.00252 2.60411 D60 -0.53128 0.00059 -0.00659 -0.01135 -0.01799 -0.54927 D61 -0.04988 0.00044 0.00107 0.01802 0.01939 -0.03049 D62 3.08480 0.00095 0.00569 0.02984 0.03567 3.12047 Item Value Threshold Converged? Maximum Force 0.011923 0.000450 NO RMS Force 0.002321 0.000300 NO Maximum Displacement 0.224701 0.001800 NO RMS Displacement 0.067648 0.001200 NO Predicted change in Energy=-4.188740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465264 0.100853 -0.246180 2 6 0 0.436928 1.486397 -0.217824 3 6 0 -0.752409 2.103704 0.218976 4 6 0 -2.059553 1.492482 -0.166474 5 6 0 -2.028037 -0.030974 -0.177788 6 6 0 -0.690132 -0.593690 0.165244 7 1 0 -0.777645 3.188430 0.406744 8 1 0 -2.870624 1.856304 0.520867 9 1 0 -2.807663 -0.442694 0.519669 10 1 0 -0.656339 -1.682611 0.327053 11 1 0 1.404845 -0.439155 -0.434863 12 1 0 1.355615 2.071631 -0.373481 13 1 0 -2.294139 -0.401995 -1.205859 14 1 0 -2.316703 1.870405 -1.194442 15 6 0 -1.860277 1.913693 2.807445 16 6 0 -0.562374 1.471665 2.244027 17 6 0 -0.579132 0.051926 2.207850 18 6 0 -1.911816 -0.360494 2.723278 19 1 0 0.286362 2.139035 2.183657 20 1 0 0.281801 -0.599494 2.375711 21 8 0 -2.664153 0.782767 3.050897 22 8 0 -2.464322 -1.434386 2.901868 23 8 0 -2.366286 2.992910 3.073723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386123 0.000000 3 C 2.389667 1.409392 0.000000 4 C 2.884039 2.497017 1.493583 0.000000 5 C 2.497721 2.894836 2.518234 1.523824 0.000000 6 C 1.409468 2.396616 2.698648 2.517432 1.491412 7 H 3.391794 2.182245 1.101147 2.201842 3.502817 8 H 3.846832 3.409164 2.153876 1.123672 2.181717 9 H 3.404999 3.846123 3.286127 2.185261 1.124178 10 H 2.183423 3.396283 3.789076 3.506251 2.205522 11 H 1.100010 2.166038 3.398144 3.975589 3.466609 12 H 2.166308 1.100324 2.189931 3.470106 3.988527 13 H 2.964481 3.464241 3.268886 2.173567 1.124898 14 H 3.430722 2.946817 2.121131 1.125021 2.175352 15 C 4.244897 3.822562 2.821993 3.010203 3.566720 16 C 3.022630 2.656978 2.129887 2.837691 3.204885 17 C 2.667474 2.995660 2.862767 3.147103 2.792395 18 C 3.831583 4.192575 3.699733 3.435988 2.922033 19 H 3.176523 2.493134 2.222671 3.382967 3.954973 20 H 2.720010 3.331881 3.609484 4.039927 3.489832 21 O 4.596626 4.560300 3.663252 3.349733 3.389871 22 O 4.566140 5.165337 4.758848 4.259708 3.412359 23 O 5.234828 4.578414 3.397774 3.583887 4.453158 6 7 8 9 10 6 C 0.000000 7 H 3.790833 0.000000 8 H 3.299012 2.483575 0.000000 9 H 2.152291 4.161585 2.299860 0.000000 10 H 1.101396 4.873204 4.179060 2.490521 0.000000 11 H 2.184705 4.316358 4.945926 4.319302 2.524911 12 H 3.402828 2.531164 4.325196 4.944940 4.316600 13 H 2.118847 4.217985 2.900660 1.800781 2.583058 14 H 3.250576 2.582573 1.802585 2.920556 4.206624 15 C 3.825890 2.925818 2.500506 3.418190 4.531580 16 C 2.933147 2.523734 2.906070 3.417529 3.692300 17 C 2.145082 3.622299 3.369366 2.839182 2.559683 18 C 2.844368 4.387202 3.268657 2.380167 3.010999 19 H 3.534871 2.321802 3.579297 4.359722 4.352085 20 H 2.414715 4.398595 4.405585 3.607530 2.500050 21 O 3.757444 4.041989 2.756114 2.815931 4.186733 22 O 3.368030 5.517332 4.082020 2.603116 3.155961 23 O 4.912478 3.110432 2.839596 4.303648 5.685826 11 12 13 14 15 11 H 0.000000 12 H 2.512019 0.000000 13 H 3.778664 4.486912 0.000000 14 H 4.445329 3.768340 2.272541 0.000000 15 C 5.168121 4.526057 4.653736 4.028064 0.000000 16 C 3.833750 3.299998 4.290843 3.880687 1.482357 17 C 3.340847 3.806011 3.847168 4.231030 2.338167 18 C 4.580423 5.116761 3.947913 4.526520 2.276328 19 H 3.841187 2.772508 4.960307 4.273133 2.246764 20 H 3.030885 3.980709 4.416121 5.059508 3.330316 21 O 5.495485 5.435629 4.434021 4.396201 1.408716 22 O 5.205258 6.132861 4.238894 5.265282 3.403443 23 O 6.189562 5.156017 5.463095 4.413583 1.221335 16 17 18 19 20 16 C 0.000000 17 C 1.420299 0.000000 18 C 2.325399 1.487212 0.000000 19 H 1.081379 2.259577 3.372065 0.000000 20 H 2.240463 1.092581 2.233804 2.745259 0.000000 21 O 2.354378 2.364777 1.407264 3.361117 3.323428 22 O 3.534869 2.498944 1.220820 4.566336 2.918060 23 O 2.501336 3.548668 3.402157 2.925382 4.517185 21 22 23 21 O 0.000000 22 O 2.231123 0.000000 23 O 2.230242 4.431715 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 -2.382691 -0.529209 -0.692780 2 6 0 -2.283617 0.851124 -0.614021 3 6 0 -1.262409 1.384533 0.197763 4 6 0 -0.932409 0.693078 1.479863 5 6 0 -1.024632 -0.824835 1.382524 6 6 0 -1.457759 -1.302267 0.037618 7 1 0 -1.042375 2.463233 0.175040 8 1 0 0.092897 0.995701 1.825995 9 1 0 -0.040830 -1.294090 1.657680 10 1 0 -1.385024 -2.388280 -0.130778 11 1 0 -3.058658 -1.004472 -1.418877 12 1 0 -2.871726 1.496905 -1.283205 13 1 0 -1.776105 -1.201625 2.129995 14 1 0 -1.655991 1.064166 2.257291 15 6 0 1.511830 1.095038 -0.230529 16 6 0 0.333646 0.744971 -1.059212 17 6 0 0.250047 -0.672354 -1.097277 18 6 0 1.368544 -1.176624 -0.256755 19 1 0 -0.133197 1.467118 -1.714911 20 1 0 -0.086210 -1.267699 -1.949467 21 8 0 2.090845 -0.088636 0.267606 22 8 0 1.763218 -2.286235 0.064801 23 8 0 2.050176 2.135911 0.113602 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2313365 0.8709050 0.6680241 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2357153320 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998712 -0.031908 -0.000579 0.039438 Ang= -5.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.471359700617E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002427374 -0.003435370 0.003006843 2 6 -0.003577512 0.000999716 0.001755437 3 6 -0.001736818 -0.002176926 -0.003532125 4 6 0.001786062 -0.001083388 0.001989183 5 6 0.000704651 0.000773635 -0.000577148 6 6 0.002101674 0.007054349 0.006872928 7 1 0.000527108 0.001210049 -0.000005156 8 1 0.000121691 -0.000332329 0.000369877 9 1 -0.000448523 0.000474471 -0.000740515 10 1 0.000625972 -0.000021697 0.000652092 11 1 -0.000651404 -0.000187178 0.000075390 12 1 -0.001398530 0.000245537 -0.000171524 13 1 -0.000523618 0.000277059 -0.000575930 14 1 -0.000254269 -0.000343425 -0.000255581 15 6 -0.003372090 0.001641420 -0.001494628 16 6 -0.004617232 -0.001219090 -0.019730186 17 6 0.002133910 -0.001499329 -0.005307749 18 6 -0.001119473 -0.002795953 0.001510243 19 1 0.010204451 0.001465963 0.014529217 20 1 0.001484785 0.000439016 -0.000504203 21 8 -0.000346318 -0.000138749 0.001720742 22 8 -0.000586539 -0.000862664 0.000483851 23 8 0.001369396 -0.000485119 -0.000071059 ------------------------------------------------------------------- Cartesian Forces: Max 0.019730186 RMS 0.003775450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009616052 RMS 0.001776548 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.72D-03 DEPred=-4.19D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.4000D+00 1.4333D+00 Trust test= 1.13D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.00792 0.00968 0.01000 0.01263 Eigenvalues --- 0.01370 0.01735 0.02035 0.02143 0.02460 Eigenvalues --- 0.02670 0.03063 0.03422 0.03666 0.03907 Eigenvalues --- 0.03990 0.05220 0.05460 0.06185 0.08571 Eigenvalues --- 0.08674 0.09205 0.09726 0.11391 0.12001 Eigenvalues --- 0.12497 0.14371 0.14507 0.15576 0.15906 Eigenvalues --- 0.18022 0.19341 0.21782 0.22980 0.24952 Eigenvalues --- 0.25032 0.25236 0.28896 0.30906 0.30952 Eigenvalues --- 0.31007 0.31015 0.31040 0.31587 0.32076 Eigenvalues --- 0.33235 0.33556 0.33695 0.33695 0.34102 Eigenvalues --- 0.35039 0.36314 0.40306 0.43008 0.46012 Eigenvalues --- 0.47285 0.52398 0.58854 0.70976 0.96973 Eigenvalues --- 0.990371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.70975694D-03 EMin= 7.23004390D-03 Quartic linear search produced a step of 0.35188. Iteration 1 RMS(Cart)= 0.03936684 RMS(Int)= 0.00444233 Iteration 2 RMS(Cart)= 0.00658032 RMS(Int)= 0.00126022 Iteration 3 RMS(Cart)= 0.00005340 RMS(Int)= 0.00125999 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00125999 Iteration 1 RMS(Cart)= 0.00043198 RMS(Int)= 0.00013549 Iteration 2 RMS(Cart)= 0.00015828 RMS(Int)= 0.00015000 Iteration 3 RMS(Cart)= 0.00005761 RMS(Int)= 0.00016119 Iteration 4 RMS(Cart)= 0.00002072 RMS(Int)= 0.00016579 Iteration 5 RMS(Cart)= 0.00000743 RMS(Int)= 0.00016751 Iteration 6 RMS(Cart)= 0.00000267 RMS(Int)= 0.00016813 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00016836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61939 0.00076 -0.00942 -0.00531 -0.01542 2.60397 R2 2.66351 -0.00436 0.00551 -0.00431 0.00138 2.66489 R3 2.07872 -0.00048 -0.00146 -0.00172 -0.00319 2.07553 R4 2.66336 -0.00321 0.00260 -0.00210 -0.00143 2.66194 R5 2.07931 -0.00101 -0.00046 -0.00294 -0.00340 2.07591 R6 4.71134 -0.00034 0.06287 0.10566 0.16824 4.87958 R7 2.82246 -0.00161 -0.00281 -0.01364 -0.01688 2.80558 R8 2.08087 0.00118 -0.00307 0.00000 -0.00307 2.07780 R9 4.02490 -0.00226 0.00000 0.00000 0.00000 4.02490 R10 4.20024 0.00388 0.09275 0.15296 0.24805 4.44829 R11 2.87961 -0.00283 -0.00034 -0.00110 -0.00138 2.87823 R12 2.12343 0.00003 -0.00246 0.00014 -0.00231 2.12112 R13 2.12598 0.00018 -0.00065 0.00025 -0.00040 2.12558 R14 2.81836 -0.00062 -0.00405 -0.00356 -0.00714 2.81122 R15 2.12439 -0.00032 -0.00176 -0.00151 -0.00327 2.12111 R16 2.12575 0.00056 0.00008 0.00205 0.00212 2.12787 R17 2.08134 0.00014 -0.00035 -0.00083 -0.00118 2.08015 R18 4.05362 -0.00962 0.00000 0.00000 0.00000 4.05362 R19 2.80125 0.00136 0.00310 0.00306 0.00726 2.80851 R20 2.66209 0.00195 0.00005 0.00235 0.00217 2.66426 R21 2.30799 -0.00101 0.00175 -0.00113 0.00062 2.30861 R22 2.68398 -0.00038 0.00405 0.00248 0.00805 2.69203 R23 2.04351 0.00441 -0.00607 0.02907 0.02368 2.06719 R24 2.81042 0.00313 -0.00317 0.00301 -0.00074 2.80968 R25 2.06468 0.00083 -0.00170 0.00068 -0.00102 2.06366 R26 2.65934 0.00194 0.00179 0.00208 0.00262 2.66196 R27 2.30702 0.00110 0.00217 0.00209 0.00426 2.31128 A1 2.05990 -0.00013 -0.00097 -0.00571 -0.00791 2.05199 A2 2.10793 0.00047 0.00314 0.00913 0.01284 2.12077 A3 2.10406 -0.00024 -0.00070 -0.00339 -0.00365 2.10041 A4 2.05037 -0.00020 -0.00208 0.01027 0.00868 2.05905 A5 2.10795 0.00122 0.00583 0.00759 0.01382 2.12177 A6 1.85730 -0.00069 -0.00217 -0.02612 -0.03083 1.82647 A7 2.11233 -0.00096 -0.00240 -0.01681 -0.02038 2.09195 A8 1.61827 -0.00108 -0.00762 0.00174 -0.00389 1.61438 A9 2.07066 -0.00027 0.00131 -0.00642 -0.00392 2.06674 A10 2.09862 0.00104 -0.00219 -0.00186 -0.00554 2.09308 A11 2.01206 -0.00055 0.00548 0.02234 0.02738 2.03943 A12 2.27004 0.00043 0.01076 -0.01962 -0.01039 2.25964 A13 1.41449 0.00053 -0.01484 -0.00170 -0.01475 1.39974 A14 1.97463 0.00109 -0.00123 0.00190 -0.00056 1.97408 A15 1.91914 -0.00006 -0.00127 -0.00578 -0.00639 1.91275 A16 1.87379 -0.00029 -0.00151 0.00154 0.00005 1.87384 A17 1.92109 -0.00062 0.00299 0.00138 0.00418 1.92527 A18 1.91112 -0.00047 -0.00370 -0.00781 -0.01063 1.90049 A19 1.85998 0.00031 0.00500 0.00920 0.01405 1.87403 A20 1.97584 -0.00102 -0.00249 0.00238 -0.00033 1.97551 A21 1.92538 -0.00032 0.00454 -0.00163 0.00283 1.92822 A22 1.90884 0.00006 -0.00285 -0.00651 -0.00918 1.89966 A23 1.91904 0.00064 0.00119 -0.00108 -0.00006 1.91897 A24 1.87336 0.00096 -0.00220 0.00553 0.00359 1.87696 A25 1.85684 -0.00025 0.00190 0.00137 0.00326 1.86011 A26 2.07408 0.00064 0.00024 -0.01160 -0.01117 2.06291 A27 2.10009 -0.00089 0.00043 -0.00061 -0.00036 2.09972 A28 2.02011 0.00025 -0.00106 0.00964 0.00854 2.02865 A29 1.90279 -0.00039 -0.00190 0.00378 0.00273 1.90552 A30 2.35904 -0.00088 0.00089 -0.00502 -0.00637 2.35266 A31 2.02116 0.00130 0.00106 0.00317 0.00198 2.02313 A32 1.87279 0.00053 0.00102 -0.00443 -0.00627 1.86652 A33 2.12280 0.00419 -0.00964 -0.01285 -0.02980 2.09299 A34 2.24560 -0.00553 0.00317 -0.02807 -0.03159 2.21400 A35 1.85349 0.00060 -0.00161 0.00483 0.00473 1.85822 A36 2.19294 -0.00130 0.00096 -0.02864 -0.02858 2.16435 A37 2.08004 0.00036 0.00521 -0.00165 0.00239 2.08244 A38 1.91183 -0.00123 0.00207 -0.00253 -0.00102 1.91081 A39 2.34645 0.00088 -0.00134 0.00316 0.00194 2.34839 A40 2.02486 0.00035 -0.00074 -0.00034 -0.00095 2.02391 A41 1.51038 -0.00524 -0.02980 -0.07188 -0.10275 1.40763 A42 1.23738 -0.00318 -0.03984 -0.06900 -0.10823 1.12915 A43 1.88272 0.00050 0.00067 0.00053 0.00097 1.88370 D1 -0.00305 0.00050 -0.00121 -0.01014 -0.01141 -0.01446 D2 2.97075 0.00083 0.00687 -0.00478 0.00149 2.97224 D3 1.16475 0.00211 0.01517 0.00751 0.02157 1.18632 D4 -2.98461 -0.00016 -0.01061 -0.00997 -0.02029 -3.00490 D5 -0.01081 0.00017 -0.00254 -0.00461 -0.00738 -0.01819 D6 -1.81681 0.00145 0.00577 0.00768 0.01269 -1.80412 D7 0.64620 0.00003 0.00635 0.01992 0.02636 0.67256 D8 -2.95440 0.00010 0.00512 0.01612 0.02137 -2.93304 D9 -2.65505 0.00076 0.01617 0.02095 0.03672 -2.61834 D10 0.02753 0.00083 0.01493 0.01715 0.03172 0.05925 D11 -0.65478 0.00020 -0.00349 0.00585 0.00183 -0.65295 D12 2.97823 -0.00013 -0.01511 -0.03195 -0.04774 2.93050 D13 2.65504 -0.00036 -0.01253 -0.00201 -0.01426 2.64078 D14 0.00488 -0.00069 -0.02415 -0.03981 -0.06383 -0.05895 D15 -0.91662 0.00164 -0.03408 -0.05277 -0.08497 -1.00159 D16 -3.06742 0.00091 -0.03678 -0.05505 -0.09095 3.12481 D17 0.64279 -0.00063 0.00341 -0.01490 -0.01137 0.63142 D18 2.79861 -0.00069 0.00548 -0.01610 -0.01111 2.78749 D19 -1.46773 -0.00051 0.00990 -0.00736 0.00222 -1.46552 D20 -2.96652 0.00012 0.01230 0.01489 0.02797 -2.93855 D21 -0.81070 0.00006 0.01436 0.01370 0.02822 -0.78248 D22 1.20614 0.00024 0.01879 0.02244 0.04155 1.24769 D23 -1.22260 0.00065 0.00277 0.02107 0.02536 -1.19724 D24 0.93322 0.00059 0.00483 0.01987 0.02561 0.95884 D25 2.95006 0.00077 0.00926 0.02861 0.03894 2.98901 D26 0.15605 0.00330 -0.01557 -0.01475 -0.03063 0.12541 D27 2.17397 0.00313 -0.01822 0.00895 -0.00931 2.16466 D28 -0.02493 0.00061 0.00176 0.02125 0.02345 -0.00148 D29 2.13381 0.00046 0.00496 0.02034 0.02528 2.15910 D30 -2.11284 0.00001 0.00823 0.01721 0.02545 -2.08739 D31 -2.17968 0.00038 0.00204 0.02638 0.02903 -2.15065 D32 -0.02094 0.00023 0.00523 0.02547 0.03087 0.00993 D33 2.01559 -0.00022 0.00850 0.02235 0.03103 2.04663 D34 2.06431 0.00063 -0.00360 0.01901 0.01585 2.08016 D35 -2.06013 0.00048 -0.00041 0.01810 0.01769 -2.04244 D36 -0.02360 0.00003 0.00287 0.01498 0.01785 -0.00574 D37 -0.60200 -0.00063 -0.00589 -0.02758 -0.03388 -0.63588 D38 2.97808 -0.00040 -0.00507 -0.02163 -0.02705 2.95103 D39 -2.76422 0.00004 -0.01092 -0.02636 -0.03730 -2.80152 D40 0.81586 0.00027 -0.01011 -0.02041 -0.03047 0.78539 D41 1.50612 -0.00053 -0.01259 -0.03046 -0.04311 1.46301 D42 -1.19698 -0.00029 -0.01178 -0.02452 -0.03629 -1.23326 D43 -0.04334 0.00037 0.00139 0.04230 0.04382 0.00048 D44 -2.90239 0.00414 0.02069 0.19515 0.21524 -2.68715 D45 3.12131 -0.00172 0.02021 -0.07073 -0.05006 3.07125 D46 0.26226 0.00205 0.03951 0.08212 0.12136 0.38362 D47 0.04525 -0.00021 -0.00520 -0.04236 -0.04773 -0.00248 D48 -3.11440 0.00140 -0.01995 0.04604 0.02619 -3.08822 D49 0.02364 -0.00036 0.00274 -0.02467 -0.02204 0.00160 D50 -2.53173 -0.00005 -0.00641 0.01625 0.00920 -2.52254 D51 2.85632 -0.00227 -0.02061 -0.18806 -0.20810 2.64823 D52 0.30095 -0.00195 -0.02976 -0.14713 -0.17686 0.12409 D53 -2.24218 0.00083 -0.00366 -0.04586 -0.05076 -2.29294 D54 -1.69932 0.00139 -0.01570 -0.05533 -0.06799 -1.76731 D55 1.24728 0.00387 0.02097 0.13741 0.15321 1.40049 D56 1.79014 0.00444 0.00893 0.12795 0.13598 1.92612 D57 0.00340 0.00025 -0.00600 -0.00067 -0.00660 -0.00320 D58 3.13320 0.00058 -0.01322 0.03248 0.01935 -3.13063 D59 2.60411 -0.00072 0.00089 -0.04946 -0.04858 2.55553 D60 -0.54927 -0.00038 -0.00633 -0.01632 -0.02263 -0.57191 D61 -0.03049 -0.00002 0.00682 0.02709 0.03400 0.00351 D62 3.12047 -0.00029 0.01255 0.00073 0.01341 3.13388 Item Value Threshold Converged? Maximum Force 0.005513 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.232851 0.001800 NO RMS Displacement 0.042224 0.001200 NO Predicted change in Energy=-3.357815D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463714 0.114825 -0.259117 2 6 0 0.421467 1.491804 -0.228615 3 6 0 -0.772310 2.107003 0.196452 4 6 0 -2.064076 1.491128 -0.198801 5 6 0 -2.018503 -0.031122 -0.220966 6 6 0 -0.689374 -0.582905 0.155879 7 1 0 -0.784084 3.182569 0.424417 8 1 0 -2.876644 1.846600 0.489139 9 1 0 -2.813514 -0.457563 0.446859 10 1 0 -0.646751 -1.667666 0.338005 11 1 0 1.398523 -0.426570 -0.457449 12 1 0 1.323888 2.098457 -0.384719 13 1 0 -2.250289 -0.386745 -1.263911 14 1 0 -2.311356 1.863115 -1.231116 15 6 0 -1.858069 1.916851 2.790830 16 6 0 -0.569829 1.452588 2.213172 17 6 0 -0.605400 0.028474 2.210275 18 6 0 -1.919685 -0.361495 2.785786 19 1 0 0.318990 2.086542 2.282034 20 1 0 0.266034 -0.604642 2.390041 21 8 0 -2.645680 0.796645 3.126281 22 8 0 -2.469279 -1.427607 3.025088 23 8 0 -2.328563 3.006422 3.080535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377964 0.000000 3 C 2.388320 1.408637 0.000000 4 C 2.878814 2.485722 1.484650 0.000000 5 C 2.486797 2.876250 2.509743 1.523094 0.000000 6 C 1.410199 2.384580 2.691492 2.513407 1.487635 7 H 3.381607 2.176807 1.099522 2.210826 3.502587 8 H 3.836265 3.393905 2.140490 1.122448 2.183231 9 H 3.400920 3.836847 3.287280 2.185390 1.122445 10 H 2.183338 3.382957 3.779408 3.503563 2.207357 11 H 1.098323 2.164986 3.399868 3.966618 3.447952 12 H 2.165749 1.098526 2.175289 3.446987 3.966547 13 H 2.937175 3.426232 3.245899 2.166920 1.126023 14 H 3.420865 2.934486 2.113314 1.124809 2.166634 15 C 4.235581 3.807098 2.818834 3.026809 3.590439 16 C 2.995001 2.635627 2.129887 2.837583 3.197668 17 C 2.692277 3.023901 2.898900 3.173443 2.812711 18 C 3.896011 4.242915 3.756940 3.515796 3.026461 19 H 3.219636 2.582164 2.353934 3.491141 4.026584 20 H 2.752226 3.358066 3.639095 4.064945 3.516446 21 O 4.646948 4.598474 3.716241 3.446265 3.504655 22 O 4.665570 5.240797 4.834702 4.367684 3.562335 23 O 5.226033 4.561492 3.398354 3.622170 4.496968 6 7 8 9 10 6 C 0.000000 7 H 3.776225 0.000000 8 H 3.285987 2.483508 0.000000 9 H 2.147638 4.167691 2.305415 0.000000 10 H 1.100769 4.852948 4.164772 2.484162 0.000000 11 H 2.181726 4.308984 4.933598 4.308131 2.521153 12 H 3.396347 2.504705 4.297852 4.933848 4.311546 13 H 2.119136 4.211913 2.907462 1.802489 2.603502 14 H 3.246166 2.610423 1.810829 2.907457 4.207073 15 C 3.815441 2.890570 2.517978 3.470579 4.509147 16 C 2.896546 2.497676 2.906705 3.435500 3.641175 17 C 2.145082 3.628985 3.380302 2.867339 2.526657 18 C 2.911889 4.407498 3.326566 2.505741 3.052552 19 H 3.558550 2.422558 3.672073 4.433161 4.336586 20 H 2.429971 4.394246 4.415705 3.644339 2.484764 21 O 3.814915 4.056876 2.847853 2.963192 4.224101 22 O 3.480509 5.554916 4.161419 2.776103 3.255710 23 O 4.911601 3.077565 2.891524 4.378427 5.674246 11 12 13 14 15 11 H 0.000000 12 H 2.527177 0.000000 13 H 3.737085 4.441166 0.000000 14 H 4.427689 3.739890 2.250928 0.000000 15 C 5.162202 4.499104 4.679884 4.047765 0.000000 16 C 3.812855 3.279077 4.277522 3.881310 1.486200 17 C 3.367421 3.839398 3.866268 4.256685 2.339271 18 C 4.640400 5.159867 4.063247 4.608448 2.279185 19 H 3.871162 2.849830 5.029122 4.394413 2.242154 20 H 3.069600 4.015606 4.441929 5.083852 3.321201 21 O 5.540303 5.457042 4.564047 4.498449 1.409866 22 O 5.300003 6.200647 4.418920 5.382291 3.407910 23 O 6.180125 5.115935 5.513068 4.460693 1.221663 16 17 18 19 20 16 C 0.000000 17 C 1.424561 0.000000 18 C 2.332573 1.486820 0.000000 19 H 1.093910 2.257275 3.355342 0.000000 20 H 2.227588 1.092040 2.234526 2.693871 0.000000 21 O 2.360760 2.364719 1.408649 3.341535 3.314172 22 O 3.544382 2.501627 1.223075 4.547067 2.926174 23 O 2.501972 3.548918 3.405426 2.914330 4.499834 21 22 23 21 O 0.000000 22 O 2.233529 0.000000 23 O 2.232885 4.436608 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 -2.367630 -0.592984 -0.729717 2 6 0 -2.299907 0.781400 -0.657157 3 6 0 -1.321961 1.351438 0.181256 4 6 0 -1.020857 0.682358 1.471936 5 6 0 -1.085176 -0.836997 1.386867 6 6 0 -1.438046 -1.333268 0.029570 7 1 0 -1.103504 2.427101 0.116652 8 1 0 -0.011946 1.009643 1.839187 9 1 0 -0.113892 -1.290424 1.719874 10 1 0 -1.318105 -2.414321 -0.139638 11 1 0 -3.018145 -1.098123 -1.456338 12 1 0 -2.880885 1.422366 -1.334200 13 1 0 -1.874005 -1.208071 2.099594 14 1 0 -1.782082 1.037760 2.219881 15 6 0 1.462837 1.134675 -0.197868 16 6 0 0.307708 0.718240 -1.035155 17 6 0 0.302372 -0.706155 -1.056272 18 6 0 1.456322 -1.144310 -0.227385 19 1 0 -0.071769 1.387357 -1.812919 20 1 0 0.008941 -1.303079 -1.922372 21 8 0 2.133288 -0.013753 0.270461 22 8 0 1.924524 -2.229852 0.086142 23 8 0 1.966115 2.206531 0.102625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321621 0.8515192 0.6560170 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6700416183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.005395 0.008238 -0.017007 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496111029392E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214905 -0.006538037 0.002486568 2 6 0.001892859 0.005920331 -0.000724431 3 6 0.003380314 -0.002395373 0.012728613 4 6 -0.002721025 -0.001393867 0.000702289 5 6 -0.002354955 0.000037365 -0.000458252 6 6 0.000373892 0.002163070 0.013739677 7 1 -0.000907505 0.002451115 -0.001542964 8 1 -0.001295119 -0.000318042 -0.000038815 9 1 -0.000657095 0.000416821 0.000789895 10 1 0.000306788 -0.000800701 -0.000689656 11 1 0.000729203 -0.000164545 0.000215644 12 1 0.001092650 -0.000086634 -0.000621702 13 1 -0.000365202 -0.000426261 0.000073545 14 1 -0.001416819 0.000692879 -0.000121414 15 6 0.000833574 0.000357528 0.006575698 16 6 -0.003055872 0.006726313 -0.017900675 17 6 0.003342443 -0.000275613 -0.012903023 18 6 -0.003241839 -0.005285262 0.000223095 19 1 0.001068831 -0.002743543 0.005475191 20 1 0.001096085 -0.001462990 -0.000549788 21 8 0.000017801 0.000251098 -0.002870552 22 8 0.001852649 0.004303896 -0.001399662 23 8 -0.000186564 -0.001429549 -0.003189281 ------------------------------------------------------------------- Cartesian Forces: Max 0.017900675 RMS 0.004199767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016828396 RMS 0.002689519 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.48D-03 DEPred=-3.36D-03 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 6.04D-01 DXNew= 2.4106D+00 1.8110D+00 Trust test= 7.37D-01 RLast= 6.04D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00770 0.00971 0.01291 0.01301 Eigenvalues --- 0.01515 0.01751 0.02032 0.02084 0.02520 Eigenvalues --- 0.02654 0.03200 0.03451 0.03705 0.03937 Eigenvalues --- 0.04039 0.05348 0.05710 0.06969 0.08526 Eigenvalues --- 0.08688 0.09333 0.09700 0.11386 0.11920 Eigenvalues --- 0.12256 0.14267 0.14441 0.15555 0.15898 Eigenvalues --- 0.18372 0.19065 0.21435 0.22638 0.24939 Eigenvalues --- 0.25000 0.25200 0.29068 0.30917 0.30954 Eigenvalues --- 0.31008 0.31015 0.31068 0.31650 0.32155 Eigenvalues --- 0.33234 0.33563 0.33664 0.33697 0.33838 Eigenvalues --- 0.34823 0.36155 0.40190 0.43001 0.46354 Eigenvalues --- 0.47864 0.52283 0.57587 0.71200 0.97151 Eigenvalues --- 0.997591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.91588135D-03 EMin= 6.63714810D-03 Quartic linear search produced a step of -0.06691. Iteration 1 RMS(Cart)= 0.04033242 RMS(Int)= 0.00128095 Iteration 2 RMS(Cart)= 0.00156089 RMS(Int)= 0.00054764 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00054764 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054764 Iteration 1 RMS(Cart)= 0.00014183 RMS(Int)= 0.00004362 Iteration 2 RMS(Cart)= 0.00004918 RMS(Int)= 0.00004814 Iteration 3 RMS(Cart)= 0.00001794 RMS(Int)= 0.00005157 Iteration 4 RMS(Cart)= 0.00000642 RMS(Int)= 0.00005296 Iteration 5 RMS(Cart)= 0.00000228 RMS(Int)= 0.00005348 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00005367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60397 0.00864 0.00103 0.00698 0.00784 2.61181 R2 2.66489 0.00226 -0.00009 0.00726 0.00719 2.67207 R3 2.07553 0.00066 0.00021 0.00223 0.00244 2.07797 R4 2.66194 0.00301 0.00010 0.01135 0.01095 2.67289 R5 2.07591 0.00094 0.00023 0.00221 0.00244 2.07835 R6 4.87958 0.00137 -0.01126 0.11590 0.10444 4.98402 R7 2.80558 0.00638 0.00113 0.01202 0.01302 2.81861 R8 2.07780 0.00209 0.00021 0.00501 0.00521 2.08301 R9 4.02490 -0.01305 0.00000 0.00000 0.00000 4.02490 R10 4.44829 0.00178 -0.01660 0.16419 0.14819 4.59648 R11 2.87823 0.00139 0.00009 0.00063 0.00063 2.87886 R12 2.12112 0.00081 0.00015 0.00019 0.00035 2.12147 R13 2.12558 0.00065 0.00003 0.00265 0.00268 2.12826 R14 2.81122 0.00265 0.00048 0.00909 0.00963 2.82085 R15 2.12111 0.00078 0.00022 0.00043 0.00065 2.12177 R16 2.12787 0.00014 -0.00014 0.00235 0.00221 2.13008 R17 2.08015 0.00069 0.00008 0.00113 0.00121 2.08137 R18 4.05362 -0.01683 0.00000 0.00000 0.00000 4.05362 R19 2.80851 -0.00033 -0.00049 0.00553 0.00548 2.81400 R20 2.66426 -0.00036 -0.00015 -0.00050 -0.00041 2.66385 R21 2.30861 -0.00196 -0.00004 -0.00188 -0.00192 2.30669 R22 2.69203 -0.00252 -0.00054 0.01494 0.01467 2.70670 R23 2.06719 -0.00416 -0.00158 0.01336 0.01203 2.07922 R24 2.80968 0.00052 0.00005 0.00187 0.00151 2.81119 R25 2.06366 0.00163 0.00007 0.00303 0.00310 2.06675 R26 2.66196 0.00003 -0.00018 -0.00082 -0.00127 2.66069 R27 2.31128 -0.00486 -0.00029 -0.00292 -0.00321 2.30807 A1 2.05199 0.00089 0.00053 -0.00032 -0.00008 2.05190 A2 2.12077 -0.00055 -0.00086 0.00404 0.00324 2.12401 A3 2.10041 -0.00022 0.00024 -0.00089 -0.00062 2.09978 A4 2.05905 -0.00178 -0.00058 0.00247 0.00170 2.06075 A5 2.12177 0.00063 -0.00092 0.00695 0.00605 2.12782 A6 1.82647 0.00008 0.00206 -0.00941 -0.00834 1.81813 A7 2.09195 0.00123 0.00136 -0.00604 -0.00479 2.08716 A8 1.61438 0.00029 0.00026 0.00338 0.00428 1.61866 A9 2.06674 -0.00002 0.00026 0.01110 0.01153 2.07827 A10 2.09308 0.00159 0.00037 -0.00502 -0.00472 2.08835 A11 2.03943 -0.00135 -0.00183 0.00482 0.00273 2.04216 A12 2.25964 -0.00018 0.00070 -0.02150 -0.02131 2.23833 A13 1.39974 0.00101 0.00099 0.00506 0.00671 1.40645 A14 1.97408 0.00143 0.00004 0.00333 0.00298 1.97706 A15 1.91275 0.00024 0.00043 0.00444 0.00510 1.91785 A16 1.87384 -0.00018 0.00000 0.00546 0.00547 1.87931 A17 1.92527 -0.00082 -0.00028 -0.00581 -0.00622 1.91905 A18 1.90049 -0.00044 0.00071 -0.00294 -0.00191 1.89858 A19 1.87403 -0.00031 -0.00094 -0.00467 -0.00571 1.86833 A20 1.97551 0.00014 0.00002 0.00125 0.00110 1.97661 A21 1.92822 -0.00019 -0.00019 -0.00586 -0.00606 1.92216 A22 1.89966 -0.00020 0.00061 -0.00108 -0.00037 1.89929 A23 1.91897 0.00009 0.00000 0.00454 0.00452 1.92349 A24 1.87696 0.00012 -0.00024 0.00270 0.00260 1.87955 A25 1.86011 0.00004 -0.00022 -0.00155 -0.00181 1.85830 A26 2.06291 0.00095 0.00075 0.01386 0.01456 2.07747 A27 2.09972 -0.00052 0.00002 -0.00702 -0.00712 2.09260 A28 2.02865 -0.00005 -0.00057 0.00137 0.00074 2.02939 A29 1.90552 -0.00068 -0.00018 0.00660 0.00459 1.91011 A30 2.35266 0.00016 0.00043 -0.00127 -0.00410 2.34856 A31 2.02313 0.00070 -0.00013 0.00235 -0.00103 2.02210 A32 1.86652 0.00083 0.00042 -0.01159 -0.01138 1.85514 A33 2.09299 0.00574 0.00199 0.00267 0.00273 2.09572 A34 2.21400 -0.00642 0.00211 -0.03634 -0.03462 2.17938 A35 1.85822 0.00023 -0.00032 0.00584 0.00532 1.86355 A36 2.16435 0.00039 0.00191 0.00576 0.00747 2.17182 A37 2.08244 0.00089 -0.00016 0.00625 0.00606 2.08850 A38 1.91081 -0.00080 0.00007 -0.00257 -0.00309 1.90772 A39 2.34839 0.00057 -0.00013 0.00444 0.00422 2.35261 A40 2.02391 0.00024 0.00006 -0.00141 -0.00143 2.02248 A41 1.40763 -0.00751 0.00687 -0.07551 -0.06873 1.33890 A42 1.12915 -0.00700 0.00724 -0.07067 -0.06356 1.06559 A43 1.88370 0.00042 -0.00007 0.00181 0.00213 1.88583 D1 -0.01446 0.00081 0.00076 -0.00161 -0.00093 -0.01539 D2 2.97224 0.00148 -0.00010 0.02274 0.02238 2.99463 D3 1.18632 0.00081 -0.00144 0.02222 0.02041 1.20673 D4 -3.00490 -0.00015 0.00136 -0.02267 -0.02123 -3.02612 D5 -0.01819 0.00052 0.00049 0.00169 0.00208 -0.01611 D6 -1.80412 -0.00014 -0.00085 0.00116 0.00011 -1.80401 D7 0.67256 -0.00155 -0.00176 -0.02213 -0.02376 0.64881 D8 -2.93304 -0.00065 -0.00143 -0.00217 -0.00356 -2.93660 D9 -2.61834 -0.00064 -0.00246 -0.00088 -0.00340 -2.62174 D10 0.05925 0.00026 -0.00212 0.01908 0.01680 0.07604 D11 -0.65295 0.00149 -0.00012 0.02863 0.02838 -0.62458 D12 2.93050 0.00127 0.00319 0.00027 0.00316 2.93366 D13 2.64078 0.00088 0.00095 0.00353 0.00465 2.64543 D14 -0.05895 0.00066 0.00427 -0.02483 -0.02057 -0.07952 D15 -1.00159 0.00139 0.00569 -0.03009 -0.02451 -1.02610 D16 3.12481 0.00060 0.00609 -0.03647 -0.03047 3.09434 D17 0.63142 -0.00097 0.00076 -0.02775 -0.02695 0.60447 D18 2.78749 -0.00084 0.00074 -0.02961 -0.02909 2.75841 D19 -1.46552 -0.00118 -0.00015 -0.02980 -0.03012 -1.49564 D20 -2.93855 -0.00003 -0.00187 -0.00281 -0.00435 -2.94291 D21 -0.78248 0.00010 -0.00189 -0.00467 -0.00649 -0.78896 D22 1.24769 -0.00023 -0.00278 -0.00486 -0.00752 1.24017 D23 -1.19724 0.00007 -0.00170 -0.00511 -0.00614 -1.20338 D24 0.95884 0.00021 -0.00171 -0.00697 -0.00828 0.95056 D25 2.98901 -0.00013 -0.00261 -0.00716 -0.00931 2.97970 D26 0.12541 0.00320 0.00205 0.01312 0.01573 0.14114 D27 2.16466 0.00223 0.00062 0.01889 0.02008 2.18474 D28 -0.00148 0.00020 -0.00157 0.00315 0.00173 0.00024 D29 2.15910 0.00028 -0.00169 0.00555 0.00383 2.16293 D30 -2.08739 0.00010 -0.00170 -0.00031 -0.00200 -2.08939 D31 -2.15065 -0.00053 -0.00194 -0.00068 -0.00239 -2.15304 D32 0.00993 -0.00045 -0.00207 0.00172 -0.00028 0.00965 D33 2.04663 -0.00063 -0.00208 -0.00413 -0.00611 2.04052 D34 2.08016 0.00058 -0.00106 0.01011 0.00920 2.08936 D35 -2.04244 0.00066 -0.00118 0.01251 0.01130 -2.03114 D36 -0.00574 0.00048 -0.00119 0.00666 0.00547 -0.00027 D37 -0.63588 0.00107 0.00227 0.01941 0.02154 -0.61434 D38 2.95103 0.00034 0.00181 0.00265 0.00431 2.95534 D39 -2.80152 0.00115 0.00250 0.02271 0.02522 -2.77629 D40 0.78539 0.00042 0.00204 0.00595 0.00800 0.79339 D41 1.46301 0.00099 0.00288 0.02067 0.02354 1.48655 D42 -1.23326 0.00026 0.00243 0.00391 0.00631 -1.22695 D43 0.00048 -0.00226 -0.00293 -0.06453 -0.06716 -0.06668 D44 -2.68715 -0.00049 -0.01440 0.03289 0.01918 -2.66797 D45 3.07125 0.00112 0.00335 0.08091 0.08406 -3.12788 D46 0.38362 0.00288 -0.00812 0.17833 0.17040 0.55401 D47 -0.00248 0.00176 0.00319 0.06125 0.06470 0.06222 D48 -3.08822 -0.00089 -0.00175 -0.05325 -0.05478 3.14019 D49 0.00160 0.00181 0.00147 0.04115 0.04233 0.04393 D50 -2.52254 -0.00083 -0.00062 0.01167 0.01051 -2.51203 D51 2.64823 0.00423 0.01392 -0.05108 -0.03617 2.61206 D52 0.12409 0.00160 0.01183 -0.08057 -0.06799 0.05609 D53 -2.29294 0.00018 0.00340 -0.04125 -0.03849 -2.33143 D54 -1.76731 0.00232 0.00455 -0.04223 -0.03716 -1.80447 D55 1.40049 -0.00071 -0.01025 0.06707 0.05540 1.45590 D56 1.92612 0.00143 -0.00910 0.06608 0.05674 1.98286 D57 -0.00320 -0.00080 0.00044 -0.00510 -0.00464 -0.00784 D58 -3.13063 -0.00158 -0.00129 -0.04943 -0.05084 3.10171 D59 2.55553 0.00149 0.00325 0.02252 0.02597 2.58150 D60 -0.57191 0.00070 0.00151 -0.02180 -0.02023 -0.59213 D61 0.00351 -0.00062 -0.00227 -0.03531 -0.03758 -0.03408 D62 3.13388 0.00001 -0.00090 -0.00013 -0.00109 3.13279 Item Value Threshold Converged? Maximum Force 0.008479 0.000450 NO RMS Force 0.001835 0.000300 NO Maximum Displacement 0.205964 0.001800 NO RMS Displacement 0.040619 0.001200 NO Predicted change in Energy=-1.690811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461987 0.104147 -0.237652 2 6 0 0.428535 1.485696 -0.216807 3 6 0 -0.769906 2.116398 0.191332 4 6 0 -2.076279 1.498120 -0.177205 5 6 0 -2.039458 -0.024816 -0.189306 6 6 0 -0.703373 -0.584843 0.170548 7 1 0 -0.771018 3.197197 0.407875 8 1 0 -2.878843 1.856398 0.521242 9 1 0 -2.829302 -0.435910 0.494657 10 1 0 -0.663227 -1.669877 0.355467 11 1 0 1.390825 -0.448300 -0.440668 12 1 0 1.330334 2.091770 -0.387181 13 1 0 -2.294542 -0.386517 -1.225966 14 1 0 -2.348473 1.862425 -1.207536 15 6 0 -1.850029 1.907672 2.779573 16 6 0 -0.545712 1.471355 2.208774 17 6 0 -0.562042 0.039155 2.217993 18 6 0 -1.895295 -0.371662 2.734394 19 1 0 0.352525 2.091107 2.349075 20 1 0 0.311788 -0.588051 2.415901 21 8 0 -2.651818 0.776920 3.035776 22 8 0 -2.455371 -1.441738 2.916096 23 8 0 -2.372096 2.990062 2.993715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382112 0.000000 3 C 2.398071 1.414433 0.000000 4 C 2.896482 2.505157 1.491542 0.000000 5 C 2.505234 2.893681 2.518222 1.523429 0.000000 6 C 1.414001 2.391316 2.702140 2.518836 1.492731 7 H 3.391750 2.181373 1.102279 2.221011 3.513821 8 H 3.848046 3.408942 2.150362 1.122632 2.179086 9 H 3.414751 3.848669 3.293538 2.181493 1.122790 10 H 2.182901 3.387785 3.791332 3.509510 2.212920 11 H 1.099614 2.171741 3.412603 3.984817 3.465452 12 H 2.174174 1.099816 2.178598 3.464321 3.984293 13 H 2.969170 3.455246 3.255430 2.167808 1.127190 14 H 3.454115 2.972413 2.124431 1.126228 2.166555 15 C 4.207347 3.787903 2.812335 2.993570 3.547484 16 C 2.978207 2.613964 2.129887 2.834828 3.196966 17 C 2.661400 3.000329 2.909553 3.187235 2.825233 18 C 3.823118 4.190412 3.731503 3.465004 2.947729 19 H 3.263609 2.637432 2.432354 3.554267 4.079472 20 H 2.746460 3.353388 3.665081 4.096239 3.554250 21 O 4.567683 4.535441 3.664240 3.342846 3.379189 22 O 4.565837 5.167385 4.788054 4.284272 3.438630 23 O 5.177091 4.518197 3.344197 3.516836 4.396790 6 7 8 9 10 6 C 0.000000 7 H 3.790083 0.000000 8 H 3.288665 2.500704 0.000000 9 H 2.155644 4.176545 2.292998 0.000000 10 H 1.101411 4.868550 4.167860 2.496783 0.000000 11 H 2.185839 4.322411 4.946410 4.322552 2.518970 12 H 3.407533 2.503949 4.312517 4.946653 4.321551 13 H 2.126359 4.222981 2.902552 1.802484 2.609431 14 H 3.254933 2.622887 1.808314 2.900172 4.214284 15 C 3.786088 2.907248 2.482166 3.416459 4.481478 16 C 2.899512 2.504502 2.905086 3.433750 3.649095 17 C 2.145082 3.646015 3.398368 2.887220 2.529829 18 C 2.835389 4.406069 3.290846 2.427533 2.977020 19 H 3.608546 2.500808 3.719920 4.466397 4.376211 20 H 2.464178 4.419586 4.443557 3.685210 2.523171 21 O 3.722951 4.037451 2.745850 2.821302 4.138280 22 O 3.367759 5.536058 4.097848 2.648562 3.133791 23 O 4.851273 3.048430 2.766787 4.265163 5.620998 11 12 13 14 15 11 H 0.000000 12 H 2.541354 0.000000 13 H 3.768612 4.470480 0.000000 14 H 4.462050 3.776136 2.249663 0.000000 15 C 5.140398 4.491874 4.637374 4.018399 0.000000 16 C 3.801946 3.262430 4.278730 3.882532 1.489103 17 C 3.334633 3.818540 3.878608 4.271990 2.337871 18 C 4.570063 5.120294 3.980461 4.553606 2.280232 19 H 3.912712 2.905720 5.091806 4.471819 2.251715 20 H 3.056769 4.009507 4.482942 5.119680 3.321799 21 O 5.470812 5.413224 4.432118 4.390448 1.409647 22 O 5.200769 6.142384 4.277386 5.285192 3.406410 23 O 6.146291 5.093660 5.404905 4.350015 1.220647 16 17 18 19 20 16 C 0.000000 17 C 1.432322 0.000000 18 C 2.344006 1.487617 0.000000 19 H 1.100276 2.250360 3.356546 0.000000 20 H 2.240393 1.093679 2.240419 2.680301 0.000000 21 O 2.366823 2.362250 1.407977 3.350331 3.321197 22 O 3.554323 2.503015 1.221377 4.548273 2.938732 23 O 2.501656 3.547660 3.405257 2.940619 4.509989 21 22 23 21 O 0.000000 22 O 2.230551 0.000000 23 O 2.231145 4.433262 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 -2.346008 -0.606503 -0.696116 2 6 0 -2.290385 0.773193 -0.636313 3 6 0 -1.307366 1.364470 0.191145 4 6 0 -0.948759 0.701228 1.478084 5 6 0 -1.000770 -0.819630 1.406527 6 6 0 -1.399676 -1.333043 0.062827 7 1 0 -1.106177 2.445339 0.111998 8 1 0 0.071137 1.034572 1.808227 9 1 0 -0.011217 -1.254836 1.709905 10 1 0 -1.278948 -2.415476 -0.101089 11 1 0 -3.012198 -1.127976 -1.398547 12 1 0 -2.897531 1.408773 -1.297378 13 1 0 -1.756978 -1.193218 2.154283 14 1 0 -1.679926 1.052672 2.259282 15 6 0 1.460645 1.128131 -0.246441 16 6 0 0.286507 0.734152 -1.073246 17 6 0 0.281764 -0.697744 -1.107870 18 6 0 1.412122 -1.151573 -0.253858 19 1 0 -0.053641 1.384327 -1.893111 20 1 0 -0.014912 -1.294440 -1.975091 21 8 0 2.081032 -0.028162 0.268547 22 8 0 1.843681 -2.239319 0.095895 23 8 0 1.931782 2.193003 0.119693 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211173 0.8769222 0.6736524 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1588211337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001964 -0.006897 0.001572 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.505429051266E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003624966 0.000036128 0.000287147 2 6 -0.002856040 0.001419624 -0.002526106 3 6 0.004608129 -0.007693288 0.017400238 4 6 0.002582206 0.000147194 -0.000507280 5 6 0.002779752 0.000019933 -0.001450710 6 6 0.001933499 0.006023836 0.016288908 7 1 -0.001316789 0.000151457 -0.002203435 8 1 -0.000551496 0.000426577 0.000288744 9 1 -0.000223724 -0.000237459 0.000377133 10 1 -0.000294823 -0.000391270 -0.001041315 11 1 -0.000223795 0.000666274 0.000983560 12 1 0.000283291 -0.001285578 0.000134712 13 1 0.000367245 -0.000361560 0.000943346 14 1 -0.000238555 0.000724233 0.000839973 15 6 -0.001431689 -0.000525933 -0.008325978 16 6 -0.000713481 0.002392101 -0.008845805 17 6 -0.000468473 -0.000397804 -0.016171566 18 6 0.000646896 0.000097954 -0.001536233 19 1 -0.003821768 -0.003462102 0.000900513 20 1 -0.000211215 0.000173050 -0.001314641 21 8 0.001661905 0.001030890 0.002450515 22 8 0.000624601 0.000139497 0.000645551 23 8 0.000489290 0.000906247 0.002382727 ------------------------------------------------------------------- Cartesian Forces: Max 0.017400238 RMS 0.004199590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016494255 RMS 0.002176701 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -9.32D-04 DEPred=-1.69D-03 R= 5.51D-01 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 3.0457D+00 1.0659D+00 Trust test= 5.51D-01 RLast= 3.55D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00756 0.00899 0.00977 0.01287 0.01317 Eigenvalues --- 0.01602 0.01835 0.02044 0.02094 0.02503 Eigenvalues --- 0.02719 0.03184 0.03438 0.03719 0.03941 Eigenvalues --- 0.04054 0.05296 0.05733 0.07544 0.08657 Eigenvalues --- 0.08699 0.09239 0.09728 0.11408 0.11934 Eigenvalues --- 0.12113 0.14371 0.14466 0.15459 0.15961 Eigenvalues --- 0.17977 0.19109 0.21297 0.22760 0.24881 Eigenvalues --- 0.24979 0.25082 0.29075 0.30900 0.30931 Eigenvalues --- 0.31008 0.31014 0.31044 0.31638 0.32129 Eigenvalues --- 0.33209 0.33564 0.33676 0.33698 0.33831 Eigenvalues --- 0.34853 0.36906 0.40052 0.43045 0.46192 Eigenvalues --- 0.48688 0.54302 0.57197 0.67257 0.97020 Eigenvalues --- 0.994761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-8.38157913D-04 EMin= 7.55975020D-03 Quartic linear search produced a step of -0.27121. Iteration 1 RMS(Cart)= 0.01276533 RMS(Int)= 0.00025400 Iteration 2 RMS(Cart)= 0.00030844 RMS(Int)= 0.00014518 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00014518 Iteration 1 RMS(Cart)= 0.00003288 RMS(Int)= 0.00001038 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00001147 Iteration 3 RMS(Cart)= 0.00000433 RMS(Int)= 0.00001231 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00001265 Iteration 5 RMS(Cart)= 0.00000055 RMS(Int)= 0.00001277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61181 -0.00103 -0.00213 0.00502 0.00292 2.61474 R2 2.67207 -0.00319 -0.00195 0.00024 -0.00172 2.67035 R3 2.07797 -0.00071 -0.00066 0.00014 -0.00052 2.07745 R4 2.67289 -0.00261 -0.00297 0.00146 -0.00137 2.67152 R5 2.07835 -0.00050 -0.00066 0.00071 0.00005 2.07840 R6 4.98402 0.00004 -0.02833 0.06949 0.04120 5.02523 R7 2.81861 -0.00207 -0.00353 0.00554 0.00204 2.82064 R8 2.08301 -0.00028 -0.00141 0.00308 0.00166 2.08467 R9 4.02490 -0.01195 0.00000 0.00000 0.00000 4.02491 R10 4.59648 -0.00285 -0.04019 0.05243 0.01207 4.60855 R11 2.87886 0.00005 -0.00017 0.00236 0.00221 2.88108 R12 2.12147 0.00071 -0.00009 0.00236 0.00226 2.12373 R13 2.12826 -0.00048 -0.00073 0.00042 -0.00031 2.12795 R14 2.82085 -0.00295 -0.00261 0.00077 -0.00185 2.81901 R15 2.12177 0.00047 -0.00018 0.00213 0.00195 2.12372 R16 2.13008 -0.00083 -0.00060 -0.00118 -0.00178 2.12830 R17 2.08137 0.00020 -0.00033 0.00166 0.00133 2.08270 R18 4.05362 -0.01649 0.00000 0.00000 0.00000 4.05362 R19 2.81400 -0.00211 -0.00149 -0.00391 -0.00541 2.80858 R20 2.66385 -0.00123 0.00011 -0.00253 -0.00237 2.66147 R21 2.30669 0.00101 0.00052 -0.00027 0.00025 2.30694 R22 2.70670 -0.00527 -0.00398 -0.00171 -0.00579 2.70091 R23 2.07922 -0.00475 -0.00326 -0.00852 -0.01183 2.06739 R24 2.81119 -0.00122 -0.00041 -0.00143 -0.00185 2.80934 R25 2.06675 -0.00051 -0.00084 0.00097 0.00013 2.06689 R26 2.66069 0.00060 0.00034 0.00080 0.00118 2.66187 R27 2.30807 -0.00031 0.00087 -0.00269 -0.00182 2.30625 A1 2.05190 0.00168 0.00002 0.00479 0.00488 2.05679 A2 2.12401 -0.00116 -0.00088 -0.00389 -0.00478 2.11923 A3 2.09978 -0.00055 0.00017 -0.00081 -0.00065 2.09913 A4 2.06075 -0.00056 -0.00046 -0.00333 -0.00372 2.05703 A5 2.12782 -0.00104 -0.00164 -0.00377 -0.00542 2.12240 A6 1.81813 -0.00058 0.00226 -0.00102 0.00149 1.81962 A7 2.08716 0.00149 0.00130 0.00708 0.00838 2.09553 A8 1.61866 0.00114 -0.00116 0.00496 0.00367 1.62233 A9 2.07827 -0.00091 -0.00313 0.00292 -0.00028 2.07799 A10 2.08835 0.00121 0.00128 -0.00137 -0.00022 2.08813 A11 2.04216 -0.00079 -0.00074 -0.00771 -0.00844 2.03372 A12 2.23833 -0.00056 0.00578 -0.00955 -0.00370 2.23463 A13 1.40645 0.00082 -0.00182 0.01330 0.01137 1.41781 A14 1.97706 0.00028 -0.00081 0.00107 0.00035 1.97741 A15 1.91785 -0.00003 -0.00138 0.00379 0.00235 1.92020 A16 1.87931 -0.00046 -0.00148 0.00233 0.00083 1.88014 A17 1.91905 0.00005 0.00169 -0.00253 -0.00083 1.91822 A18 1.89858 0.00038 0.00052 0.00428 0.00474 1.90332 A19 1.86833 -0.00025 0.00155 -0.00947 -0.00790 1.86043 A20 1.97661 0.00005 -0.00030 0.00061 0.00037 1.97698 A21 1.92216 0.00008 0.00164 -0.00390 -0.00227 1.91989 A22 1.89929 0.00046 0.00010 0.00524 0.00532 1.90461 A23 1.92349 -0.00023 -0.00123 0.00089 -0.00033 1.92316 A24 1.87955 -0.00028 -0.00070 -0.00133 -0.00208 1.87748 A25 1.85830 -0.00008 0.00049 -0.00149 -0.00098 1.85731 A26 2.07747 -0.00122 -0.00395 0.00308 -0.00088 2.07659 A27 2.09260 0.00077 0.00193 -0.00287 -0.00092 2.09168 A28 2.02939 0.00022 -0.00020 -0.00159 -0.00178 2.02761 A29 1.91011 -0.00107 -0.00124 -0.00124 -0.00328 1.90682 A30 2.34856 0.00066 0.00111 0.00234 0.00285 2.35141 A31 2.02210 0.00062 0.00028 0.00290 0.00257 2.02468 A32 1.85514 0.00247 0.00309 0.00480 0.00787 1.86302 A33 2.09572 -0.00034 -0.00074 0.01343 0.01321 2.10893 A34 2.17938 -0.00176 0.00939 -0.01300 -0.00365 2.17574 A35 1.86355 -0.00064 -0.00144 -0.00250 -0.00415 1.85940 A36 2.17182 0.00006 -0.00203 0.00757 0.00574 2.17756 A37 2.08850 0.00033 -0.00164 -0.00070 -0.00225 2.08625 A38 1.90772 -0.00005 0.00084 0.00035 0.00093 1.90865 A39 2.35261 -0.00021 -0.00114 0.00061 -0.00058 2.35203 A40 2.02248 0.00027 0.00039 -0.00032 0.00002 2.02249 A41 1.33890 -0.00445 0.01864 -0.02694 -0.00836 1.33054 A42 1.06559 -0.00461 0.01724 -0.02266 -0.00544 1.06016 A43 1.88583 -0.00056 -0.00058 0.00171 0.00102 1.88685 D1 -0.01539 0.00062 0.00025 0.00625 0.00653 -0.00885 D2 2.99463 -0.00019 -0.00607 0.00664 0.00066 2.99529 D3 1.20673 -0.00079 -0.00554 0.00266 -0.00277 1.20396 D4 -3.02612 0.00092 0.00576 0.00550 0.01124 -3.01489 D5 -0.01611 0.00011 -0.00056 0.00589 0.00536 -0.01075 D6 -1.80401 -0.00049 -0.00003 0.00191 0.00193 -1.80207 D7 0.64881 0.00009 0.00644 -0.01213 -0.00572 0.64309 D8 -2.93660 -0.00043 0.00097 -0.01597 -0.01502 -2.95162 D9 -2.62174 -0.00025 0.00092 -0.01164 -0.01070 -2.63244 D10 0.07604 -0.00077 -0.00456 -0.01549 -0.02000 0.05604 D11 -0.62458 -0.00092 -0.00770 0.00325 -0.00443 -0.62900 D12 2.93366 0.00055 -0.00086 0.02146 0.02069 2.95435 D13 2.64543 0.00006 -0.00126 0.00369 0.00241 2.64784 D14 -0.07952 0.00153 0.00558 0.02191 0.02753 -0.05199 D15 -1.02610 -0.00148 0.00665 -0.00121 0.00548 -1.02062 D16 3.09434 -0.00064 0.00826 0.00133 0.00963 3.10397 D17 0.60447 0.00047 0.00731 -0.00560 0.00171 0.60617 D18 2.75841 0.00071 0.00789 -0.00528 0.00265 2.76106 D19 -1.49564 0.00013 0.00817 -0.01322 -0.00503 -1.50067 D20 -2.94291 -0.00049 0.00118 -0.02194 -0.02078 -2.96369 D21 -0.78896 -0.00025 0.00176 -0.02161 -0.01984 -0.80880 D22 1.24017 -0.00083 0.00204 -0.02956 -0.02752 1.21266 D23 -1.20338 -0.00038 0.00167 -0.01596 -0.01442 -1.21781 D24 0.95056 -0.00015 0.00224 -0.01564 -0.01348 0.93708 D25 2.97970 -0.00072 0.00253 -0.02358 -0.02116 2.95854 D26 0.14114 0.00028 -0.00426 0.01642 0.01205 0.15319 D27 2.18474 -0.00021 -0.00545 0.01504 0.00943 2.19417 D28 0.00024 0.00028 -0.00047 0.00069 0.00019 0.00043 D29 2.16293 0.00008 -0.00104 -0.00067 -0.00171 2.16122 D30 -2.08939 0.00029 0.00054 -0.00163 -0.00110 -2.09049 D31 -2.15304 0.00009 0.00065 -0.00310 -0.00250 -2.15554 D32 0.00965 -0.00011 0.00008 -0.00447 -0.00440 0.00525 D33 2.04052 0.00010 0.00166 -0.00542 -0.00379 2.03672 D34 2.08936 0.00014 -0.00249 0.00726 0.00475 2.09411 D35 -2.03114 -0.00006 -0.00306 0.00590 0.00285 -2.02829 D36 -0.00027 0.00015 -0.00148 0.00494 0.00346 0.00318 D37 -0.61434 -0.00015 -0.00584 0.00901 0.00318 -0.61116 D38 2.95534 0.00020 -0.00117 0.01309 0.01195 2.96729 D39 -2.77629 -0.00011 -0.00684 0.01300 0.00614 -2.77015 D40 0.79339 0.00024 -0.00217 0.01708 0.01491 0.80830 D41 1.48655 0.00026 -0.00638 0.01504 0.00866 1.49520 D42 -1.22695 0.00061 -0.00171 0.01913 0.01742 -1.20953 D43 -0.06668 0.00198 0.01821 0.04136 0.05959 -0.00709 D44 -2.66797 0.00192 -0.00520 0.03797 0.03242 -2.63555 D45 -3.12788 -0.00153 -0.02280 -0.02532 -0.04796 3.10735 D46 0.55401 -0.00160 -0.04621 -0.02871 -0.07513 0.47889 D47 0.06222 -0.00183 -0.01755 -0.04276 -0.06028 0.00194 D48 3.14019 0.00097 0.01486 0.01003 0.02482 -3.11818 D49 0.04393 -0.00143 -0.01148 -0.02341 -0.03490 0.00904 D50 -2.51203 -0.00109 -0.00285 -0.02973 -0.03242 -2.54445 D51 2.61206 -0.00069 0.00981 -0.00890 0.00051 2.61257 D52 0.05609 -0.00035 0.01844 -0.01521 0.00299 0.05908 D53 -2.33143 0.00001 0.01044 0.01292 0.02352 -2.30792 D54 -1.80447 0.00027 0.01008 0.01141 0.02129 -1.78318 D55 1.45590 -0.00155 -0.01503 0.00079 -0.01386 1.44204 D56 1.98286 -0.00128 -0.01539 -0.00073 -0.01608 1.96677 D57 -0.00784 0.00046 0.00126 -0.00158 -0.00038 -0.00822 D58 3.10171 0.00103 0.01379 0.02484 0.03867 3.14038 D59 2.58150 0.00006 -0.00704 0.00773 0.00055 2.58205 D60 -0.59213 0.00062 0.00549 0.03415 0.03960 -0.55253 D61 -0.03408 0.00082 0.01019 0.02763 0.03789 0.00381 D62 3.13279 0.00038 0.00030 0.00678 0.00708 3.13987 Item Value Threshold Converged? Maximum Force 0.005335 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.065915 0.001800 NO RMS Displacement 0.012878 0.001200 NO Predicted change in Energy=-5.838427D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456706 0.097786 -0.234326 2 6 0 0.430822 1.481054 -0.214076 3 6 0 -0.764073 2.113453 0.199290 4 6 0 -2.073981 1.500231 -0.169514 5 6 0 -2.042827 -0.023959 -0.186247 6 6 0 -0.709491 -0.590178 0.170038 7 1 0 -0.766604 3.198618 0.397715 8 1 0 -2.877198 1.858876 0.529921 9 1 0 -2.833519 -0.432154 0.500162 10 1 0 -0.673156 -1.678530 0.339839 11 1 0 1.386214 -0.455241 -0.431112 12 1 0 1.339432 2.077081 -0.383887 13 1 0 -2.300995 -0.386993 -1.220652 14 1 0 -2.350555 1.873514 -1.195276 15 6 0 -1.868815 1.910010 2.744692 16 6 0 -0.546243 1.479453 2.220927 17 6 0 -0.552649 0.050242 2.211273 18 6 0 -1.885484 -0.370333 2.717984 19 1 0 0.344417 2.096646 2.371483 20 1 0 0.320915 -0.578672 2.405287 21 8 0 -2.647684 0.772090 3.031163 22 8 0 -2.429710 -1.444566 2.916119 23 8 0 -2.386313 2.988281 2.989293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383659 0.000000 3 C 2.396088 1.413709 0.000000 4 C 2.894033 2.505272 1.492620 0.000000 5 C 2.502958 2.895648 2.520393 1.524600 0.000000 6 C 1.413089 2.395383 2.704340 2.519313 1.491753 7 H 3.392804 2.181316 1.103159 2.217093 3.514933 8 H 3.847133 3.411639 2.153932 1.123830 2.180399 9 H 3.412608 3.850510 3.294427 2.181623 1.123822 10 H 2.182098 3.392427 3.795676 3.510879 2.211418 11 H 1.099339 2.170050 3.408714 3.983120 3.464719 12 H 2.172368 1.099844 2.183152 3.468443 3.986615 13 H 2.968631 3.459136 3.260459 2.172106 1.126250 14 H 3.457941 2.975372 2.125867 1.126064 2.170999 15 C 4.191271 3.771822 2.782250 2.950019 3.515810 16 C 2.990515 2.623719 2.129888 2.837009 3.208504 17 C 2.646131 2.982743 2.889571 3.175699 2.823870 18 C 3.797516 4.170118 3.710873 3.445604 2.929043 19 H 3.286075 2.659236 2.438741 3.558233 4.091195 20 H 2.728294 3.334008 3.645704 4.084967 3.551201 21 O 4.555803 4.528952 3.656057 3.332215 3.369165 22 O 4.542637 5.151701 4.776506 4.280129 3.434018 23 O 5.179714 4.524329 3.343816 3.505696 4.390401 6 7 8 9 10 6 C 0.000000 7 H 3.796060 0.000000 8 H 3.290340 2.503397 0.000000 9 H 2.155331 4.179131 2.291639 0.000000 10 H 1.102117 4.878386 4.172190 2.499265 0.000000 11 H 2.184391 4.321141 4.945240 4.321336 2.516307 12 H 3.408693 2.510803 4.320027 4.948871 4.321909 13 H 2.123250 4.222567 2.905244 1.801894 2.598665 14 H 3.259901 2.608145 1.803849 2.902390 4.217495 15 C 3.771447 2.895459 2.434063 3.384421 4.482247 16 C 2.918247 2.515589 2.904620 3.441934 3.677969 17 C 2.145082 3.639649 3.391406 2.891881 2.550576 18 C 2.814839 4.401472 3.277269 2.412743 2.972657 19 H 3.629890 2.518824 3.718426 4.471683 4.406243 20 H 2.461342 4.413724 4.436954 3.688010 2.542427 21 O 3.714620 4.044942 2.736785 2.809039 4.140956 22 O 3.351133 5.537819 4.099624 2.650451 3.126890 23 O 4.854410 3.063328 2.750460 4.253838 5.633261 11 12 13 14 15 11 H 0.000000 12 H 2.533194 0.000000 13 H 3.771411 4.474879 0.000000 14 H 4.468835 3.783622 2.261193 0.000000 15 C 5.125949 4.484280 4.602929 3.969478 0.000000 16 C 3.809296 3.270778 4.290366 3.883461 1.486239 17 C 3.316157 3.797750 3.876339 4.261615 2.339993 18 C 4.541808 5.100150 3.960528 4.534837 2.280560 19 H 3.930904 2.929592 5.105889 4.475984 2.252224 20 H 3.032367 3.983703 4.478681 5.110187 3.332214 21 O 5.455824 5.409498 4.420588 4.377694 1.408391 22 O 5.171459 6.123600 4.271757 5.283890 3.405462 23 O 6.147273 5.107818 5.396609 4.330658 1.220779 16 17 18 19 20 16 C 0.000000 17 C 1.429258 0.000000 18 C 2.337165 1.486637 0.000000 19 H 1.094015 2.240126 3.343427 0.000000 20 H 2.240944 1.093749 2.238164 2.675634 0.000000 21 O 2.360699 2.362722 1.408602 3.338007 3.320972 22 O 3.546919 2.500924 1.220417 4.531290 2.928594 23 O 2.500561 3.549607 3.406571 2.938297 4.515894 21 22 23 21 O 0.000000 22 O 2.230317 0.000000 23 O 2.231943 4.433663 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 -2.344508 -0.600089 -0.684274 2 6 0 -2.283016 0.781495 -0.640037 3 6 0 -1.291136 1.372852 0.175466 4 6 0 -0.932734 0.720638 1.469328 5 6 0 -0.997118 -0.801648 1.415419 6 6 0 -1.404620 -1.327426 0.080194 7 1 0 -1.096760 2.456081 0.099353 8 1 0 0.091539 1.049005 1.794959 9 1 0 -0.007512 -1.239234 1.719023 10 1 0 -1.303200 -2.415144 -0.065565 11 1 0 -3.011193 -1.121963 -1.385506 12 1 0 -2.890291 1.407228 -1.310359 13 1 0 -1.750832 -1.166025 2.168800 14 1 0 -1.653110 1.091547 2.251316 15 6 0 1.450576 1.117901 -0.223192 16 6 0 0.302290 0.733057 -1.084724 17 6 0 0.265714 -0.695541 -1.108117 18 6 0 1.385969 -1.161597 -0.249101 19 1 0 -0.022296 1.377304 -1.907196 20 1 0 -0.040558 -1.297568 -1.968378 21 8 0 2.077220 -0.046064 0.262678 22 8 0 1.815904 -2.253868 0.084839 23 8 0 1.953841 2.177548 0.114705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211547 0.8818735 0.6763696 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5472292206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.001936 -0.000970 0.003989 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509362159603E-01 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003238884 -0.000033379 0.000094103 2 6 -0.003794193 0.000300643 -0.001299681 3 6 0.004752256 -0.005733117 0.013662566 4 6 0.002182222 -0.000613631 0.000073115 5 6 0.001651742 0.001039069 -0.000542383 6 6 0.003616639 0.007052929 0.013866171 7 1 -0.000894583 -0.000504071 -0.001328799 8 1 -0.000010374 0.000122156 -0.000083259 9 1 0.000010947 -0.000080213 -0.000107899 10 1 -0.000216584 0.000299892 -0.000015172 11 1 -0.000046406 0.000357188 0.000711826 12 1 -0.000254893 -0.000829820 0.000227067 13 1 0.000106382 0.000022038 0.000351134 14 1 0.000218965 0.000215009 0.000527253 15 6 0.002346668 -0.000259818 0.004139107 16 6 -0.002005767 0.000839411 -0.016759440 17 6 -0.001875686 -0.002377614 -0.013319541 18 6 0.001576942 0.000504903 0.002296441 19 1 -0.001092254 -0.000327502 0.001295542 20 1 -0.000004780 0.000508142 -0.001140944 21 8 -0.001369690 0.000461221 -0.001546270 22 8 -0.000910073 -0.001602888 -0.000003377 23 8 -0.000748597 0.000639452 -0.001097560 ------------------------------------------------------------------- Cartesian Forces: Max 0.016759440 RMS 0.003911300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014565363 RMS 0.001757512 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 Update second derivatives using D2CorX and points 9 10 11 DE= -3.93D-04 DEPred=-5.84D-04 R= 6.74D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 3.0457D+00 5.5338D-01 Trust test= 6.74D-01 RLast= 1.84D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 0 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00720 0.00812 0.00978 0.01307 0.01330 Eigenvalues --- 0.01364 0.01773 0.02043 0.02420 0.02635 Eigenvalues --- 0.02908 0.03437 0.03666 0.03901 0.03958 Eigenvalues --- 0.04480 0.05228 0.05751 0.08247 0.08498 Eigenvalues --- 0.08806 0.09143 0.09707 0.10953 0.11742 Eigenvalues --- 0.12462 0.14364 0.14490 0.15786 0.16062 Eigenvalues --- 0.18597 0.19170 0.21330 0.22662 0.24876 Eigenvalues --- 0.25019 0.25121 0.29074 0.30714 0.30925 Eigenvalues --- 0.31009 0.31014 0.31063 0.31716 0.32184 Eigenvalues --- 0.33370 0.33568 0.33678 0.33697 0.34159 Eigenvalues --- 0.34860 0.36776 0.39953 0.43029 0.45983 Eigenvalues --- 0.49135 0.51350 0.57019 0.72255 0.97207 Eigenvalues --- 1.007941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.45889699D-04 EMin= 7.19757894D-03 Quartic linear search produced a step of -0.23779. Iteration 1 RMS(Cart)= 0.01803386 RMS(Int)= 0.00018655 Iteration 2 RMS(Cart)= 0.00025094 RMS(Int)= 0.00004259 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004259 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61474 -0.00247 -0.00070 -0.00080 -0.00151 2.61323 R2 2.67035 -0.00439 0.00041 -0.00834 -0.00793 2.66242 R3 2.07745 -0.00035 0.00012 -0.00129 -0.00117 2.07628 R4 2.67152 -0.00336 0.00033 -0.00782 -0.00750 2.66402 R5 2.07840 -0.00070 -0.00001 -0.00155 -0.00157 2.07684 R6 5.02523 -0.00108 -0.00980 0.05103 0.04122 5.06645 R7 2.82064 -0.00281 -0.00048 -0.00473 -0.00523 2.81541 R8 2.08467 -0.00073 -0.00040 0.00039 -0.00001 2.08466 R9 4.02491 -0.00807 0.00000 0.00000 0.00000 4.02490 R10 4.60855 -0.00405 -0.00287 0.00757 0.00473 4.61328 R11 2.88108 -0.00183 -0.00053 -0.00150 -0.00203 2.87905 R12 2.12373 -0.00001 -0.00054 0.00250 0.00196 2.12569 R13 2.12795 -0.00046 0.00007 -0.00111 -0.00104 2.12691 R14 2.81901 -0.00189 0.00044 -0.00535 -0.00489 2.81411 R15 2.12372 -0.00004 -0.00046 0.00183 0.00137 2.12508 R16 2.12830 -0.00035 0.00042 -0.00225 -0.00182 2.12648 R17 2.08270 -0.00031 -0.00032 0.00053 0.00022 2.08292 R18 4.05362 -0.01457 0.00000 0.00000 0.00000 4.05362 R19 2.80858 0.00001 0.00129 -0.00389 -0.00257 2.80602 R20 2.66147 0.00034 0.00056 -0.00093 -0.00037 2.66110 R21 2.30694 0.00066 -0.00006 0.00038 0.00032 2.30726 R22 2.70091 -0.00203 0.00138 -0.00930 -0.00788 2.69302 R23 2.06739 0.00134 0.00281 -0.00421 -0.00138 2.06601 R24 2.80934 0.00070 0.00044 -0.00023 0.00019 2.80953 R25 2.06689 -0.00050 -0.00003 -0.00015 -0.00018 2.06671 R26 2.66187 0.00074 -0.00028 0.00224 0.00192 2.66379 R27 2.30625 0.00182 0.00043 -0.00062 -0.00019 2.30606 A1 2.05679 0.00034 -0.00116 0.00333 0.00214 2.05893 A2 2.11923 -0.00038 0.00114 -0.00511 -0.00399 2.11524 A3 2.09913 -0.00003 0.00015 0.00001 0.00014 2.09928 A4 2.05703 0.00024 0.00088 -0.00112 -0.00024 2.05679 A5 2.12240 -0.00091 0.00129 -0.00835 -0.00708 2.11532 A6 1.81962 -0.00099 -0.00035 -0.00741 -0.00776 1.81186 A7 2.09553 0.00054 -0.00199 0.00749 0.00542 2.10095 A8 1.62233 0.00124 -0.00087 0.00887 0.00801 1.63034 A9 2.07799 -0.00064 0.00007 -0.00368 -0.00363 2.07436 A10 2.08813 0.00068 0.00005 0.00047 0.00036 2.08849 A11 2.03372 -0.00045 0.00201 -0.00820 -0.00622 2.02750 A12 2.23463 -0.00111 0.00088 -0.01313 -0.01232 2.22231 A13 1.41781 0.00079 -0.00270 0.01945 0.01683 1.43464 A14 1.97741 -0.00011 -0.00008 0.00036 0.00025 1.97766 A15 1.92020 0.00000 -0.00056 0.00133 0.00079 1.92099 A16 1.88014 -0.00019 -0.00020 0.00019 -0.00001 1.88013 A17 1.91822 0.00005 0.00020 0.00018 0.00036 1.91858 A18 1.90332 0.00033 -0.00113 0.00461 0.00352 1.90684 A19 1.86043 -0.00008 0.00188 -0.00713 -0.00525 1.85518 A20 1.97698 -0.00030 -0.00009 0.00050 0.00041 1.97739 A21 1.91989 -0.00011 0.00054 -0.00304 -0.00251 1.91738 A22 1.90461 0.00042 -0.00126 0.00525 0.00399 1.90860 A23 1.92316 0.00014 0.00008 -0.00195 -0.00188 1.92128 A24 1.87748 -0.00003 0.00049 -0.00054 -0.00005 1.87743 A25 1.85731 -0.00009 0.00023 -0.00008 0.00016 1.85747 A26 2.07659 -0.00045 0.00021 -0.00420 -0.00400 2.07259 A27 2.09168 0.00026 0.00022 0.00067 0.00088 2.09257 A28 2.02761 0.00004 0.00042 0.00000 0.00042 2.02803 A29 1.90682 -0.00001 0.00078 -0.00244 -0.00153 1.90529 A30 2.35141 0.00002 -0.00068 0.00071 0.00008 2.35149 A31 2.02468 0.00002 -0.00061 0.00216 0.00159 2.02626 A32 1.86302 0.00046 -0.00187 0.00448 0.00258 1.86560 A33 2.10893 -0.00203 -0.00314 -0.00267 -0.00597 2.10296 A34 2.17574 0.00100 0.00087 -0.01170 -0.01090 2.16484 A35 1.85940 0.00031 0.00099 0.00006 0.00108 1.86048 A36 2.17756 -0.00044 -0.00136 0.00262 0.00121 2.17877 A37 2.08625 0.00011 0.00054 0.00206 0.00257 2.08881 A38 1.90865 -0.00034 -0.00022 -0.00211 -0.00247 1.90618 A39 2.35203 0.00016 0.00014 0.00079 0.00082 2.35285 A40 2.02249 0.00019 0.00000 0.00146 0.00134 2.02384 A41 1.33054 -0.00204 0.00199 -0.01141 -0.00950 1.32104 A42 1.06016 -0.00213 0.00129 -0.00337 -0.00208 1.05808 A43 1.88685 -0.00041 -0.00024 0.00023 -0.00002 1.88683 D1 -0.00885 0.00054 -0.00155 0.01056 0.00902 0.00017 D2 2.99529 -0.00057 -0.00016 -0.00531 -0.00542 2.98987 D3 1.20396 -0.00106 0.00066 -0.00788 -0.00724 1.19672 D4 -3.01489 0.00109 -0.00267 0.02531 0.02264 -2.99225 D5 -0.01075 -0.00002 -0.00128 0.00944 0.00820 -0.00255 D6 -1.80207 -0.00051 -0.00046 0.00687 0.00637 -1.79570 D7 0.64309 0.00042 0.00136 -0.00287 -0.00149 0.64160 D8 -2.95162 0.00007 0.00357 -0.01152 -0.00795 -2.95957 D9 -2.63244 -0.00016 0.00254 -0.01786 -0.01531 -2.64775 D10 0.05604 -0.00050 0.00476 -0.02652 -0.02177 0.03427 D11 -0.62900 -0.00125 0.00105 -0.01057 -0.00954 -0.63854 D12 2.95435 -0.00009 -0.00492 0.02008 0.01513 2.96948 D13 2.64784 -0.00004 -0.00057 0.00633 0.00580 2.65364 D14 -0.05199 0.00112 -0.00655 0.03698 0.03046 -0.02153 D15 -1.02062 -0.00172 -0.00130 0.00750 0.00621 -1.01441 D16 3.10397 -0.00095 -0.00229 0.01503 0.01280 3.11677 D17 0.60617 0.00063 -0.00041 0.00160 0.00120 0.60738 D18 2.76106 0.00062 -0.00063 0.00310 0.00245 2.76351 D19 -1.50067 0.00042 0.00120 -0.00456 -0.00338 -1.50405 D20 -2.96369 -0.00020 0.00494 -0.02599 -0.02100 -2.98469 D21 -0.80880 -0.00021 0.00472 -0.02449 -0.01975 -0.82855 D22 1.21266 -0.00042 0.00654 -0.03215 -0.02559 1.18707 D23 -1.21781 -0.00019 0.00343 -0.01400 -0.01052 -1.22832 D24 0.93708 -0.00020 0.00321 -0.01250 -0.00926 0.92781 D25 2.95854 -0.00040 0.00503 -0.02016 -0.01510 2.94344 D26 0.15319 -0.00012 -0.00287 0.01841 0.01560 0.16879 D27 2.19417 -0.00032 -0.00224 0.02044 0.01812 2.21229 D28 0.00043 0.00004 -0.00005 0.00597 0.00593 0.00637 D29 2.16122 -0.00008 0.00041 0.00147 0.00187 2.16309 D30 -2.09049 -0.00001 0.00026 0.00268 0.00294 -2.08755 D31 -2.15554 0.00008 0.00059 0.00383 0.00445 -2.15109 D32 0.00525 -0.00004 0.00105 -0.00067 0.00039 0.00563 D33 2.03672 0.00002 0.00090 0.00055 0.00146 2.03818 D34 2.09411 -0.00004 -0.00113 0.00966 0.00854 2.10265 D35 -2.02829 -0.00016 -0.00068 0.00516 0.00448 -2.02381 D36 0.00318 -0.00010 -0.00082 0.00637 0.00555 0.00874 D37 -0.61116 -0.00061 -0.00076 -0.00512 -0.00590 -0.61705 D38 2.96729 -0.00034 -0.00284 0.00300 0.00015 2.96744 D39 -2.77015 -0.00035 -0.00146 -0.00002 -0.00149 -2.77164 D40 0.80830 -0.00008 -0.00355 0.00810 0.00456 0.81286 D41 1.49520 -0.00029 -0.00206 0.00141 -0.00066 1.49455 D42 -1.20953 -0.00002 -0.00414 0.00953 0.00539 -1.20414 D43 -0.00709 -0.00057 -0.01417 0.00701 -0.00720 -0.01428 D44 -2.63555 -0.00001 -0.00771 0.02748 0.01983 -2.61571 D45 3.10735 0.00076 0.01140 0.02813 0.03949 -3.13635 D46 0.47889 0.00132 0.01786 0.04860 0.06652 0.54541 D47 0.00194 0.00095 0.01433 0.00939 0.02372 0.02566 D48 -3.11818 -0.00010 -0.00590 -0.00730 -0.01319 -3.13138 D49 0.00904 -0.00002 0.00830 -0.01958 -0.01127 -0.00224 D50 -2.54445 -0.00007 0.00771 -0.02790 -0.02021 -2.56465 D51 2.61257 -0.00174 -0.00012 -0.03737 -0.03745 2.57512 D52 0.05908 -0.00179 -0.00071 -0.04569 -0.04638 0.01270 D53 -2.30792 -0.00089 -0.00559 -0.01121 -0.01674 -2.32465 D54 -1.78318 -0.00114 -0.00506 -0.01304 -0.01804 -1.80123 D55 1.44204 0.00019 0.00330 0.00751 0.01070 1.45274 D56 1.96677 -0.00006 0.00382 0.00568 0.00940 1.97617 D57 -0.00822 0.00060 0.00009 0.02617 0.02627 0.01805 D58 3.14038 -0.00028 -0.00920 -0.00086 -0.01006 3.13032 D59 2.58205 0.00042 -0.00013 0.03425 0.03414 2.61619 D60 -0.55253 -0.00045 -0.00942 0.00722 -0.00219 -0.55472 D61 0.00381 -0.00097 -0.00901 -0.02189 -0.03091 -0.02710 D62 3.13987 -0.00027 -0.00168 -0.00056 -0.00224 3.13763 Item Value Threshold Converged? Maximum Force 0.004356 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.063717 0.001800 NO RMS Displacement 0.018150 0.001200 NO Predicted change in Energy=-3.221709D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448183 0.094063 -0.234204 2 6 0 0.430560 1.476763 -0.222595 3 6 0 -0.753865 2.116702 0.195706 4 6 0 -2.065450 1.512319 -0.170530 5 6 0 -2.043364 -0.010943 -0.188498 6 6 0 -0.717464 -0.585018 0.172108 7 1 0 -0.752607 3.205431 0.373534 8 1 0 -2.866962 1.875875 0.529993 9 1 0 -2.837811 -0.412624 0.498605 10 1 0 -0.688297 -1.673855 0.340921 11 1 0 1.378615 -0.461698 -0.414803 12 1 0 1.347128 2.059231 -0.391320 13 1 0 -2.301833 -0.375514 -1.221236 14 1 0 -2.343901 1.891548 -1.192993 15 6 0 -1.881387 1.896634 2.746752 16 6 0 -0.559328 1.475919 2.217578 17 6 0 -0.549254 0.050873 2.213854 18 6 0 -1.867762 -0.384531 2.745221 19 1 0 0.327111 2.093697 2.384455 20 1 0 0.335605 -0.568046 2.387177 21 8 0 -2.649806 0.752107 3.034159 22 8 0 -2.398870 -1.464154 2.948954 23 8 0 -2.420031 2.971930 2.957260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382860 0.000000 3 C 2.391822 1.409738 0.000000 4 C 2.886841 2.496806 1.489853 0.000000 5 C 2.494178 2.886994 2.517399 1.523528 0.000000 6 C 1.408891 2.392633 2.702069 2.516602 1.489164 7 H 3.389963 2.177969 1.103156 2.210473 3.510982 8 H 3.840447 3.405779 2.152887 1.124868 2.180510 9 H 3.404629 3.843457 3.291211 2.179378 1.124546 10 H 2.178966 3.390543 3.793905 3.508538 2.209472 11 H 1.098722 2.166422 3.401227 3.977184 3.458950 12 H 2.166719 1.099014 2.182217 3.463170 3.977712 13 H 2.959278 3.448795 3.258078 2.173424 1.125285 14 H 3.456293 2.968393 2.123063 1.125514 2.172281 15 C 4.190734 3.786610 2.797780 2.948239 3.504394 16 C 2.989287 2.633311 2.129887 2.823613 3.194109 17 C 2.643811 2.988224 2.895244 3.181189 2.829750 18 C 3.803896 4.189825 3.741251 3.484067 2.962619 19 H 3.297053 2.681048 2.441241 3.548281 4.082738 20 H 2.706049 3.316801 3.632818 4.078584 3.550206 21 O 4.551126 4.540950 3.676075 3.345060 3.366829 22 O 4.546014 5.168500 4.807176 4.324551 3.475890 23 O 5.166644 4.524696 3.336721 3.469764 4.351460 6 7 8 9 10 6 C 0.000000 7 H 3.795959 0.000000 8 H 3.287007 2.502537 0.000000 9 H 2.152253 4.177802 2.288899 0.000000 10 H 1.102232 4.879818 4.169282 2.497194 0.000000 11 H 2.180188 4.314095 4.937794 4.314507 2.512482 12 H 3.401771 2.511506 4.317521 4.941229 4.314517 13 H 2.120265 4.215040 2.907736 1.801806 2.594132 14 H 3.262235 2.590852 1.800700 2.900803 4.219717 15 C 3.760598 2.935856 2.426068 3.361782 4.467648 16 C 2.907992 2.535560 2.886708 3.422419 3.668726 17 C 2.145082 3.657781 3.396732 2.897309 2.549882 18 C 2.825649 4.444805 3.318896 2.447257 2.972231 19 H 3.627826 2.538808 3.699808 4.455873 4.404717 20 H 2.452707 4.413399 4.436025 3.696138 2.541329 21 O 3.703131 4.086206 2.753336 2.796601 4.121449 22 O 3.363165 5.581038 4.150454 2.702331 3.125999 23 O 4.827803 3.083904 2.700502 4.204132 5.606019 11 12 13 14 15 11 H 0.000000 12 H 2.521235 0.000000 13 H 3.768747 4.464488 0.000000 14 H 4.472189 3.780806 2.267628 0.000000 15 C 5.117106 4.505246 4.591771 3.966804 0.000000 16 C 3.799923 3.283470 4.276631 3.871621 1.484879 17 C 3.299887 3.796933 3.879843 4.267956 2.337817 18 C 4.531079 5.113255 3.990148 4.573486 2.281206 19 H 3.933389 2.957456 5.099937 4.469151 2.246677 20 H 2.991701 3.955478 4.473678 5.103624 3.334516 21 O 5.440298 5.423832 4.415994 4.388704 1.408195 22 O 5.156469 6.132224 4.311036 5.330992 3.406401 23 O 6.131095 5.122254 5.355295 4.289245 1.220948 16 17 18 19 20 16 C 0.000000 17 C 1.425086 0.000000 18 C 2.334884 1.486738 0.000000 19 H 1.093284 2.229406 3.330050 0.000000 20 H 2.237736 1.093654 2.239799 2.661758 0.000000 21 O 2.358136 2.361556 1.409618 3.329266 3.327772 22 O 3.544412 2.501351 1.220315 4.517514 2.931886 23 O 2.499479 3.547539 3.408195 2.940441 4.522163 21 22 23 21 O 0.000000 22 O 2.232048 0.000000 23 O 2.233008 4.436142 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 -2.325143 -0.670001 -0.666010 2 6 0 -2.307196 0.712723 -0.658575 3 6 0 -1.332359 1.354354 0.132226 4 6 0 -0.959066 0.751731 1.442630 5 6 0 -0.984648 -0.771563 1.434867 6 6 0 -1.369234 -1.347417 0.116499 7 1 0 -1.182287 2.443103 0.037062 8 1 0 0.056653 1.116489 1.759796 9 1 0 0.016577 -1.172052 1.753864 10 1 0 -1.239605 -2.436271 0.004653 11 1 0 -2.964682 -1.227071 -1.364475 12 1 0 -2.930320 1.293903 -1.352678 13 1 0 -1.729990 -1.135917 2.195115 14 1 0 -1.685830 1.131204 2.213730 15 6 0 1.432146 1.136189 -0.238563 16 6 0 0.290689 0.713578 -1.089059 17 6 0 0.283445 -0.711481 -1.094127 18 6 0 1.425634 -1.144992 -0.246859 19 1 0 -0.030548 1.330154 -1.932807 20 1 0 -0.030434 -1.331597 -1.938529 21 8 0 2.079562 -0.007237 0.267838 22 8 0 1.877686 -2.223853 0.100812 23 8 0 1.892109 2.212257 0.109613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2225698 0.8804401 0.6750681 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5253721191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.009533 0.000875 -0.010819 Ang= 1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511990013198E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000522983 -0.000509153 -0.000004366 2 6 -0.000108064 0.000134591 -0.000265913 3 6 0.002561195 -0.002828926 0.013024280 4 6 -0.001022182 -0.000614884 0.000017684 5 6 -0.001171915 0.000769196 0.000632572 6 6 0.002096650 0.003738441 0.013730495 7 1 -0.000505783 -0.000534701 0.000124087 8 1 0.000265891 -0.000132778 -0.000231006 9 1 0.000173357 -0.000012423 -0.000061525 10 1 -0.000245950 0.000175813 0.000238862 11 1 0.000432132 -0.000130727 -0.000069937 12 1 0.000076490 0.000094411 -0.000188196 13 1 -0.000121635 0.000102119 -0.000256376 14 1 0.000168038 -0.000023260 -0.000120808 15 6 -0.000705885 0.000391765 -0.000029591 16 6 0.001211227 0.004603475 -0.014332363 17 6 -0.001544263 -0.005978573 -0.012274388 18 6 -0.000460169 0.000890408 -0.002332078 19 1 -0.000322589 0.000846225 0.000303658 20 1 0.000001180 0.000364046 -0.000612503 21 8 -0.000698821 -0.000311195 0.001158568 22 8 -0.000406831 -0.001158174 0.001026815 23 8 -0.000195057 0.000124306 0.000522030 ------------------------------------------------------------------- Cartesian Forces: Max 0.014332363 RMS 0.003461976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014521036 RMS 0.001664860 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 9 10 11 12 DE= -2.63D-04 DEPred=-3.22D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 3.0457D+00 4.6347D-01 Trust test= 8.16D-01 RLast= 1.54D-01 DXMaxT set to 1.81D+00 ITU= 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00611 0.00774 0.00999 0.01225 0.01313 Eigenvalues --- 0.01738 0.01986 0.02047 0.02348 0.02694 Eigenvalues --- 0.02883 0.03494 0.03695 0.03978 0.04013 Eigenvalues --- 0.04560 0.05225 0.05744 0.08162 0.08379 Eigenvalues --- 0.08783 0.09109 0.09716 0.10699 0.11866 Eigenvalues --- 0.12568 0.14369 0.14431 0.15790 0.16122 Eigenvalues --- 0.18543 0.19147 0.21324 0.22735 0.24888 Eigenvalues --- 0.25013 0.25221 0.28985 0.30901 0.30937 Eigenvalues --- 0.31011 0.31014 0.31069 0.31711 0.32426 Eigenvalues --- 0.33537 0.33572 0.33690 0.33770 0.34120 Eigenvalues --- 0.34870 0.37576 0.39738 0.43075 0.46107 Eigenvalues --- 0.49098 0.55514 0.58101 0.71617 0.97297 Eigenvalues --- 1.006231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-5.96345018D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85490 0.14510 Iteration 1 RMS(Cart)= 0.01035398 RMS(Int)= 0.00012979 Iteration 2 RMS(Cart)= 0.00015733 RMS(Int)= 0.00007615 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007615 Iteration 1 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61323 0.00075 0.00022 0.00112 0.00134 2.61457 R2 2.66242 0.00036 0.00115 -0.00265 -0.00150 2.66092 R3 2.07628 0.00044 0.00017 0.00053 0.00070 2.07699 R4 2.66402 0.00080 0.00109 -0.00245 -0.00136 2.66266 R5 2.07684 0.00014 0.00023 -0.00018 0.00005 2.07688 R6 5.06645 -0.00066 -0.00598 0.02020 0.01422 5.08067 R7 2.81541 0.00079 0.00076 -0.00056 0.00020 2.81561 R8 2.08466 -0.00051 0.00000 -0.00122 -0.00122 2.08344 R9 4.02490 -0.00971 0.00000 0.00000 0.00000 4.02490 R10 4.61328 -0.00290 -0.00069 0.00111 0.00042 4.61370 R11 2.87905 -0.00058 0.00029 -0.00246 -0.00216 2.87689 R12 2.12569 -0.00038 -0.00028 -0.00011 -0.00039 2.12530 R13 2.12691 0.00006 0.00015 -0.00024 -0.00009 2.12682 R14 2.81411 0.00092 0.00071 0.00015 0.00086 2.81497 R15 2.12508 -0.00016 -0.00020 0.00021 0.00001 2.12509 R16 2.12648 0.00023 0.00026 -0.00020 0.00006 2.12654 R17 2.08292 -0.00014 -0.00003 -0.00027 -0.00030 2.08261 R18 4.05362 -0.01452 0.00000 0.00000 0.00000 4.05362 R19 2.80602 0.00175 0.00037 0.00372 0.00402 2.81004 R20 2.66110 0.00074 0.00005 0.00107 0.00108 2.66218 R21 2.30726 0.00029 -0.00005 0.00030 0.00026 2.30751 R22 2.69302 0.00151 0.00114 -0.00129 -0.00015 2.69287 R23 2.06601 0.00104 0.00020 0.00098 0.00118 2.06719 R24 2.80953 0.00067 -0.00003 0.00077 0.00081 2.81034 R25 2.06671 -0.00030 0.00003 -0.00064 -0.00061 2.06610 R26 2.66379 0.00022 -0.00028 0.00096 0.00073 2.66452 R27 2.30606 0.00137 0.00003 0.00084 0.00087 2.30693 A1 2.05893 -0.00010 -0.00031 0.00066 0.00033 2.05926 A2 2.11524 -0.00004 0.00058 -0.00205 -0.00145 2.11378 A3 2.09928 0.00012 -0.00002 0.00103 0.00102 2.10030 A4 2.05679 -0.00021 0.00003 0.00091 0.00094 2.05773 A5 2.11532 -0.00042 0.00103 -0.00319 -0.00215 2.11317 A6 1.81186 0.00000 0.00113 -0.00348 -0.00236 1.80950 A7 2.10095 0.00058 -0.00079 0.00164 0.00086 2.10181 A8 1.63034 0.00069 -0.00116 0.00598 0.00482 1.63516 A9 2.07436 -0.00012 0.00053 -0.00014 0.00040 2.07476 A10 2.08849 0.00031 -0.00005 0.00285 0.00281 2.09131 A11 2.02750 -0.00023 0.00090 -0.00535 -0.00444 2.02306 A12 2.22231 -0.00043 0.00179 -0.01014 -0.00836 2.21395 A13 1.43464 0.00001 -0.00244 0.00850 0.00604 1.44069 A14 1.97766 0.00024 -0.00004 0.00110 0.00105 1.97872 A15 1.92099 -0.00015 -0.00011 -0.00034 -0.00045 1.92055 A16 1.88013 -0.00005 0.00000 -0.00054 -0.00054 1.87959 A17 1.91858 -0.00011 -0.00005 -0.00027 -0.00032 1.91826 A18 1.90684 -0.00004 -0.00051 0.00143 0.00092 1.90776 A19 1.85518 0.00009 0.00076 -0.00153 -0.00077 1.85440 A20 1.97739 -0.00007 -0.00006 0.00086 0.00079 1.97819 A21 1.91738 0.00002 0.00036 -0.00042 -0.00005 1.91732 A22 1.90860 -0.00007 -0.00058 0.00023 -0.00035 1.90825 A23 1.92128 0.00004 0.00027 -0.00143 -0.00116 1.92013 A24 1.87743 0.00005 0.00001 0.00038 0.00040 1.87783 A25 1.85747 0.00002 -0.00002 0.00038 0.00036 1.85783 A26 2.07259 0.00019 0.00058 0.00232 0.00288 2.07547 A27 2.09257 0.00011 -0.00013 0.00193 0.00179 2.09436 A28 2.02803 -0.00022 -0.00006 -0.00105 -0.00113 2.02690 A29 1.90529 0.00044 0.00022 0.00130 0.00150 1.90680 A30 2.35149 0.00010 -0.00001 -0.00010 -0.00005 2.35144 A31 2.02626 -0.00054 -0.00023 -0.00120 -0.00137 2.02489 A32 1.86560 -0.00095 -0.00037 -0.00272 -0.00320 1.86240 A33 2.10296 -0.00093 0.00087 -0.00978 -0.00895 2.09401 A34 2.16484 0.00177 0.00158 -0.00225 -0.00077 2.16408 A35 1.86048 0.00037 -0.00016 0.00310 0.00299 1.86347 A36 2.17877 -0.00043 -0.00018 0.00196 0.00166 2.18043 A37 2.08881 0.00021 -0.00037 0.00685 0.00636 2.09517 A38 1.90618 0.00024 0.00036 -0.00082 -0.00076 1.90542 A39 2.35285 0.00005 -0.00012 0.00138 0.00072 2.35357 A40 2.02384 -0.00027 -0.00019 0.00068 -0.00005 2.02379 A41 1.32104 -0.00273 0.00138 -0.00571 -0.00434 1.31671 A42 1.05808 -0.00342 0.00030 -0.00046 -0.00015 1.05792 A43 1.88683 -0.00009 0.00000 -0.00043 -0.00034 1.88648 D1 0.00017 0.00026 -0.00131 0.00749 0.00618 0.00635 D2 2.98987 -0.00010 0.00079 0.00290 0.00368 2.99355 D3 1.19672 -0.00079 0.00105 -0.00087 0.00017 1.19689 D4 -2.99225 0.00036 -0.00328 0.01014 0.00686 -2.98539 D5 -0.00255 0.00000 -0.00119 0.00555 0.00436 0.00181 D6 -1.79570 -0.00069 -0.00092 0.00178 0.00085 -1.79485 D7 0.64160 -0.00015 0.00022 -0.01083 -0.01062 0.63098 D8 -2.95957 -0.00002 0.00115 -0.00344 -0.00228 -2.96184 D9 -2.64775 -0.00026 0.00222 -0.01372 -0.01151 -2.65926 D10 0.03427 -0.00012 0.00316 -0.00633 -0.00317 0.03111 D11 -0.63854 -0.00020 0.00138 -0.00086 0.00052 -0.63802 D12 2.96948 -0.00006 -0.00219 0.00678 0.00459 2.97406 D13 2.65364 0.00025 -0.00084 0.00413 0.00328 2.65692 D14 -0.02153 0.00039 -0.00442 0.01177 0.00735 -0.01418 D15 -1.01441 -0.00166 -0.00090 0.00530 0.00441 -1.01000 D16 3.11677 -0.00144 -0.00186 0.00748 0.00563 3.12239 D17 0.60738 0.00024 -0.00017 -0.00227 -0.00244 0.60493 D18 2.76351 0.00017 -0.00036 -0.00208 -0.00244 2.76107 D19 -1.50405 0.00017 0.00049 -0.00439 -0.00390 -1.50794 D20 -2.98469 0.00024 0.00305 -0.00755 -0.00451 -2.98920 D21 -0.82855 0.00017 0.00287 -0.00736 -0.00451 -0.83306 D22 1.18707 0.00017 0.00371 -0.00967 -0.00596 1.18111 D23 -1.22832 -0.00022 0.00153 -0.00670 -0.00517 -1.23349 D24 0.92781 -0.00029 0.00134 -0.00652 -0.00516 0.92265 D25 2.94344 -0.00029 0.00219 -0.00882 -0.00662 2.93683 D26 0.16879 0.00006 -0.00226 0.01245 0.01018 0.17897 D27 2.21229 -0.00033 -0.00263 0.00990 0.00727 2.21956 D28 0.00637 -0.00017 -0.00086 -0.00119 -0.00204 0.00432 D29 2.16309 -0.00015 -0.00027 -0.00275 -0.00302 2.16007 D30 -2.08755 -0.00015 -0.00043 -0.00240 -0.00282 -2.09037 D31 -2.15109 -0.00007 -0.00065 -0.00133 -0.00197 -2.15307 D32 0.00563 -0.00004 -0.00006 -0.00290 -0.00295 0.00268 D33 2.03818 -0.00005 -0.00021 -0.00254 -0.00275 2.03542 D34 2.10265 -0.00010 -0.00124 -0.00015 -0.00139 2.10126 D35 -2.02381 -0.00007 -0.00065 -0.00172 -0.00237 -2.02617 D36 0.00874 -0.00007 -0.00081 -0.00136 -0.00217 0.00657 D37 -0.61705 0.00003 0.00086 0.00712 0.00798 -0.60908 D38 2.96744 -0.00018 -0.00002 -0.00074 -0.00075 2.96669 D39 -2.77164 0.00001 0.00022 0.00813 0.00835 -2.76329 D40 0.81286 -0.00020 -0.00066 0.00028 -0.00038 0.81248 D41 1.49455 -0.00006 0.00010 0.00821 0.00831 1.50286 D42 -1.20414 -0.00028 -0.00078 0.00036 -0.00042 -1.20456 D43 -0.01428 0.00005 0.00104 -0.00698 -0.00592 -0.02020 D44 -2.61571 -0.00039 -0.00288 0.01729 0.01435 -2.60136 D45 -3.13635 -0.00020 -0.00573 -0.00737 -0.01307 3.13377 D46 0.54541 -0.00063 -0.00965 0.01690 0.00720 0.55261 D47 0.02566 -0.00038 -0.00344 -0.00725 -0.01070 0.01496 D48 -3.13138 -0.00018 0.00191 -0.00694 -0.00504 -3.13642 D49 -0.00224 0.00029 0.00164 0.01752 0.01916 0.01692 D50 -2.56465 -0.00008 0.00293 -0.00482 -0.00189 -2.56654 D51 2.57512 -0.00036 0.00543 -0.01078 -0.00538 2.56974 D52 0.01270 -0.00072 0.00673 -0.03312 -0.02642 -0.01372 D53 -2.32465 -0.00102 0.00243 -0.02475 -0.02232 -2.34697 D54 -1.80123 -0.00036 0.00262 -0.02407 -0.02146 -1.82269 D55 1.45274 -0.00046 -0.00155 0.00461 0.00306 1.45580 D56 1.97617 0.00020 -0.00136 0.00529 0.00392 1.98009 D57 0.01805 -0.00053 -0.00381 -0.02264 -0.02649 -0.00844 D58 3.13032 0.00052 0.00146 0.03440 0.03583 -3.11703 D59 2.61619 -0.00044 -0.00495 -0.00354 -0.00847 2.60772 D60 -0.55472 0.00060 0.00032 0.05351 0.05385 -0.50088 D61 -0.02710 0.00056 0.00448 0.01840 0.02286 -0.00424 D62 3.13763 -0.00027 0.00032 -0.02663 -0.02629 3.11134 Item Value Threshold Converged? Maximum Force 0.001753 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.048222 0.001800 NO RMS Displacement 0.010394 0.001200 NO Predicted change in Energy=-8.954384D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450452 0.090836 -0.231413 2 6 0 0.434850 1.474310 -0.226830 3 6 0 -0.747835 2.118951 0.186730 4 6 0 -2.060877 1.515734 -0.176615 5 6 0 -2.043318 -0.006495 -0.189413 6 6 0 -0.718210 -0.584498 0.169707 7 1 0 -0.748281 3.208516 0.355178 8 1 0 -2.860818 1.883623 0.523107 9 1 0 -2.836496 -0.403431 0.501908 10 1 0 -0.693999 -1.672685 0.342399 11 1 0 1.382517 -0.466020 -0.402207 12 1 0 1.354103 2.052568 -0.395589 13 1 0 -2.306376 -0.373479 -1.220171 14 1 0 -2.339352 1.893264 -1.199647 15 6 0 -1.888678 1.891575 2.756871 16 6 0 -0.568979 1.478447 2.210139 17 6 0 -0.553065 0.053529 2.211036 18 6 0 -1.871983 -0.389963 2.735862 19 1 0 0.313993 2.100043 2.385120 20 1 0 0.335623 -0.562492 2.372663 21 8 0 -2.649938 0.743137 3.050463 22 8 0 -2.386395 -1.472450 2.968020 23 8 0 -2.427728 2.963692 2.982778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383569 0.000000 3 C 2.392484 1.409019 0.000000 4 C 2.887924 2.496576 1.489957 0.000000 5 C 2.496022 2.887127 2.517396 1.522384 0.000000 6 C 1.408100 2.392797 2.703665 2.516678 1.489619 7 H 3.391309 2.178532 1.102510 2.207085 3.508561 8 H 3.840299 3.404610 2.152494 1.124659 2.179114 9 H 3.403834 3.841702 3.290023 2.178341 1.124551 10 H 2.179229 3.391445 3.795212 3.507670 2.208999 11 H 1.099093 2.166498 3.401076 3.979347 3.463062 12 H 2.166086 1.099040 2.182119 3.463846 3.978030 13 H 2.965355 3.451865 3.258931 2.172189 1.125317 14 H 3.459657 2.969527 2.122711 1.125465 2.171933 15 C 4.200479 3.804649 2.821142 2.962473 3.508158 16 C 2.987621 2.635623 2.129887 2.814915 3.183800 17 C 2.640832 2.989613 2.898572 3.180003 2.826060 18 C 3.798630 4.192199 3.749191 3.485668 2.955273 19 H 3.301784 2.688574 2.441465 3.541738 4.077087 20 H 2.687236 3.303903 3.625234 4.069528 3.540160 21 O 4.561647 4.559734 3.702948 3.370153 3.380345 22 O 4.552794 5.181687 4.828935 4.350164 3.498015 23 O 5.183458 4.551284 3.369497 3.494700 4.362634 6 7 8 9 10 6 C 0.000000 7 H 3.797665 0.000000 8 H 3.287443 2.499271 0.000000 9 H 2.151808 4.174726 2.287282 0.000000 10 H 1.102071 4.881520 4.168344 2.495345 0.000000 11 H 2.180408 4.314643 4.937907 4.315254 2.514439 12 H 3.401200 2.513938 4.317187 4.939489 4.314726 13 H 2.120981 4.211897 2.905329 1.802077 2.594094 14 H 3.262289 2.584352 1.799972 2.901250 4.219133 15 C 3.767539 2.966979 2.436149 3.354142 4.467760 16 C 2.905405 2.542867 2.874504 3.406046 3.665203 17 C 2.145082 3.665551 3.394713 2.888596 2.547838 18 C 2.820317 4.458634 3.323143 2.433314 2.960014 19 H 3.630463 2.545153 3.686917 4.442910 4.407066 20 H 2.442144 4.411984 4.429625 3.686105 2.532711 21 O 3.713886 4.118125 2.780775 2.800813 4.122561 22 O 3.376664 5.605516 4.179223 2.725270 3.130205 23 O 4.839987 3.128061 2.721047 4.202300 5.610117 11 12 13 14 15 11 H 0.000000 12 H 2.518757 0.000000 13 H 3.779625 4.468193 0.000000 14 H 4.478218 3.783318 2.267076 0.000000 15 C 5.122377 4.525434 4.595846 3.982102 0.000000 16 C 3.796530 3.289024 4.267928 3.864315 1.487009 17 C 3.293243 3.798413 3.876805 4.267107 2.336709 18 C 4.521619 5.116598 3.979846 4.573816 2.281696 19 H 3.936447 2.969247 5.097330 4.464700 2.243527 20 H 2.967356 3.941962 4.463670 5.093882 3.334303 21 O 5.444602 5.442631 4.427549 4.413920 1.408766 22 O 5.155195 6.142552 4.330714 5.357209 3.407194 23 O 6.143209 5.152257 5.368074 4.318137 1.221083 16 17 18 19 20 16 C 0.000000 17 C 1.425007 0.000000 18 C 2.337768 1.487169 0.000000 19 H 1.093910 2.229420 3.331912 0.000000 20 H 2.238337 1.093331 2.243926 2.662652 0.000000 21 O 2.361613 2.361583 1.410002 3.326974 3.328312 22 O 3.547559 2.502546 1.220776 4.516035 2.931187 23 O 2.501574 3.546688 3.408346 2.936003 4.521319 21 22 23 21 O 0.000000 22 O 2.232729 0.000000 23 O 2.232672 4.436359 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 -2.322961 -0.680727 -0.670858 2 6 0 -2.316311 0.702819 -0.666209 3 6 0 -1.350203 1.354829 0.125531 4 6 0 -0.974808 0.759031 1.438571 5 6 0 -0.988951 -0.763287 1.437157 6 6 0 -1.369637 -1.348762 0.121383 7 1 0 -1.210371 2.444539 0.033296 8 1 0 0.037553 1.132308 1.755821 9 1 0 0.015693 -1.154869 1.756481 10 1 0 -1.230538 -2.436908 0.015783 11 1 0 -2.951688 -1.243242 -1.375333 12 1 0 -2.941050 1.275475 -1.365963 13 1 0 -1.730804 -1.129697 2.199875 14 1 0 -1.704937 1.137220 2.207048 15 6 0 1.439053 1.136655 -0.236815 16 6 0 0.287025 0.715217 -1.077300 17 6 0 0.285053 -0.709769 -1.084878 18 6 0 1.421303 -1.144961 -0.229767 19 1 0 -0.025477 1.331754 -1.925158 20 1 0 -0.037011 -1.330873 -1.925042 21 8 0 2.090387 -0.006984 0.265655 22 8 0 1.891459 -2.224167 0.093592 23 8 0 1.908310 2.212154 0.101040 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2242082 0.8750768 0.6712911 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1616965149 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001387 0.000581 -0.000728 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511827520267E-01 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000310739 -0.000353626 -0.000377790 2 6 0.000215833 0.000020662 0.000116773 3 6 0.001677443 -0.003413137 0.012674180 4 6 -0.001137529 -0.000042584 -0.000026538 5 6 -0.000759143 0.000062928 0.000367354 6 6 0.001713773 0.003835394 0.013342262 7 1 -0.000063204 -0.000207314 0.000538874 8 1 0.000213787 -0.000040106 -0.000023133 9 1 0.000067795 -0.000074428 -0.000222831 10 1 -0.000128284 0.000032681 0.000043966 11 1 0.000147087 -0.000091414 -0.000158688 12 1 0.000035058 0.000197278 -0.000156963 13 1 -0.000115405 0.000024350 -0.000231073 14 1 0.000140378 -0.000076957 -0.000244019 15 6 -0.000817387 0.000428679 -0.000868091 16 6 0.000520815 0.004221715 -0.011585865 17 6 -0.002604765 -0.005380702 -0.015024765 18 6 0.001848665 0.000922567 0.003974940 19 1 -0.000366394 0.000611666 -0.000195083 20 1 -0.000193155 0.000187564 0.000198799 21 8 -0.000345896 -0.000345215 -0.001065872 22 8 -0.000571895 -0.000110993 -0.001313431 23 8 0.000211683 -0.000409010 0.000236994 ------------------------------------------------------------------- Cartesian Forces: Max 0.015024765 RMS 0.003434231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013287589 RMS 0.001576429 Search for a local minimum. Step number 13 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 9 10 11 12 13 DE= 1.62D-05 DEPred=-8.95D-05 R=-1.81D-01 Trust test=-1.81D-01 RLast= 1.03D-01 DXMaxT set to 9.05D-01 ITU= -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00571 0.00767 0.01051 0.01165 0.01366 Eigenvalues --- 0.01714 0.02032 0.02257 0.02676 0.02781 Eigenvalues --- 0.03455 0.03693 0.03969 0.03997 0.04416 Eigenvalues --- 0.04750 0.05331 0.05741 0.07935 0.08334 Eigenvalues --- 0.08788 0.09104 0.09713 0.10513 0.11879 Eigenvalues --- 0.12455 0.14464 0.14490 0.15754 0.16002 Eigenvalues --- 0.18479 0.19174 0.21310 0.22756 0.24910 Eigenvalues --- 0.25012 0.25171 0.28878 0.30909 0.30990 Eigenvalues --- 0.31010 0.31016 0.31063 0.31716 0.32163 Eigenvalues --- 0.33521 0.33566 0.33659 0.33694 0.34207 Eigenvalues --- 0.34861 0.37430 0.39693 0.43081 0.46012 Eigenvalues --- 0.49093 0.55889 0.58941 0.70948 0.97251 Eigenvalues --- 1.004511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-4.85734122D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.44498 0.50347 0.05155 Iteration 1 RMS(Cart)= 0.00534122 RMS(Int)= 0.00004095 Iteration 2 RMS(Cart)= 0.00004453 RMS(Int)= 0.00001362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001362 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61457 0.00053 -0.00067 0.00164 0.00098 2.61554 R2 2.66092 0.00030 0.00124 -0.00003 0.00121 2.66213 R3 2.07699 0.00020 -0.00033 0.00065 0.00032 2.07731 R4 2.66266 0.00084 0.00114 -0.00032 0.00082 2.66348 R5 2.07688 0.00016 0.00005 0.00017 0.00023 2.07711 R6 5.08067 -0.00073 -0.01002 0.00539 -0.00462 5.07605 R7 2.81561 0.00094 0.00016 0.00113 0.00130 2.81691 R8 2.08344 -0.00012 0.00068 -0.00104 -0.00037 2.08308 R9 4.02490 -0.01005 0.00000 0.00000 0.00000 4.02490 R10 4.61370 -0.00262 -0.00048 -0.00172 -0.00219 4.61151 R11 2.87689 -0.00002 0.00130 -0.00096 0.00035 2.87724 R12 2.12530 -0.00018 0.00012 -0.00069 -0.00057 2.12473 R13 2.12682 0.00016 0.00010 0.00011 0.00022 2.12704 R14 2.81497 0.00062 -0.00023 0.00175 0.00152 2.81649 R15 2.12509 -0.00016 -0.00008 -0.00036 -0.00044 2.12466 R16 2.12654 0.00023 0.00006 0.00045 0.00051 2.12706 R17 2.08261 -0.00003 0.00016 -0.00021 -0.00006 2.08256 R18 4.05362 -0.01329 0.00000 0.00000 0.00000 4.05362 R19 2.81004 0.00041 -0.00210 0.00319 0.00109 2.81113 R20 2.66218 -0.00010 -0.00058 0.00078 0.00021 2.66239 R21 2.30751 -0.00041 -0.00016 0.00008 -0.00008 2.30743 R22 2.69287 0.00093 0.00049 0.00052 0.00100 2.69387 R23 2.06719 0.00034 -0.00058 0.00021 -0.00038 2.06681 R24 2.81034 -0.00040 -0.00046 0.00040 -0.00007 2.81028 R25 2.06610 -0.00023 0.00035 -0.00069 -0.00034 2.06575 R26 2.66452 -0.00049 -0.00050 0.00009 -0.00041 2.66411 R27 2.30693 0.00009 -0.00047 0.00086 0.00038 2.30732 A1 2.05926 0.00017 -0.00030 -0.00062 -0.00090 2.05836 A2 2.11378 -0.00009 0.00101 -0.00014 0.00087 2.11465 A3 2.10030 -0.00009 -0.00057 0.00075 0.00017 2.10047 A4 2.05773 -0.00037 -0.00051 0.00034 -0.00017 2.05756 A5 2.11317 -0.00026 0.00156 -0.00031 0.00124 2.11441 A6 1.80950 0.00023 0.00171 -0.00058 0.00113 1.81063 A7 2.10181 0.00059 -0.00076 -0.00016 -0.00090 2.10091 A8 1.63516 0.00041 -0.00309 0.00201 -0.00108 1.63408 A9 2.07476 -0.00010 -0.00003 -0.00044 -0.00048 2.07428 A10 2.09131 0.00007 -0.00158 0.00272 0.00116 2.09246 A11 2.02306 0.00002 0.00278 -0.00263 0.00015 2.02321 A12 2.21395 -0.00006 0.00527 -0.00149 0.00380 2.21775 A13 1.44069 -0.00040 -0.00422 0.00041 -0.00380 1.43688 A14 1.97872 0.00017 -0.00060 0.00017 -0.00042 1.97829 A15 1.92055 -0.00015 0.00021 -0.00027 -0.00006 1.92048 A16 1.87959 -0.00003 0.00030 -0.00090 -0.00060 1.87899 A17 1.91826 -0.00004 0.00016 0.00030 0.00046 1.91872 A18 1.90776 -0.00008 -0.00069 0.00008 -0.00062 1.90714 A19 1.85440 0.00012 0.00070 0.00064 0.00134 1.85574 A20 1.97819 -0.00018 -0.00046 0.00009 -0.00037 1.97781 A21 1.91732 0.00010 0.00016 0.00104 0.00120 1.91852 A22 1.90825 0.00000 -0.00001 -0.00118 -0.00119 1.90706 A23 1.92013 0.00008 0.00074 -0.00020 0.00054 1.92067 A24 1.87783 0.00008 -0.00022 0.00033 0.00011 1.87794 A25 1.85783 -0.00007 -0.00021 -0.00013 -0.00034 1.85749 A26 2.07547 0.00014 -0.00139 0.00107 -0.00031 2.07516 A27 2.09436 0.00002 -0.00104 0.00141 0.00037 2.09473 A28 2.02690 -0.00018 0.00060 -0.00121 -0.00060 2.02630 A29 1.90680 0.00017 -0.00075 0.00085 0.00009 1.90689 A30 2.35144 0.00003 0.00002 0.00030 0.00033 2.35177 A31 2.02489 -0.00020 0.00068 -0.00106 -0.00037 2.02452 A32 1.86240 -0.00047 0.00164 -0.00179 -0.00013 1.86227 A33 2.09401 -0.00021 0.00527 -0.00363 0.00168 2.09569 A34 2.16408 0.00100 0.00099 0.00420 0.00526 2.16934 A35 1.86347 -0.00004 -0.00172 0.00112 -0.00059 1.86288 A36 2.18043 0.00003 -0.00098 -0.00074 -0.00167 2.17876 A37 2.09517 -0.00028 -0.00366 0.00182 -0.00179 2.09338 A38 1.90542 0.00036 0.00055 0.00047 0.00103 1.90645 A39 2.35357 -0.00015 -0.00044 0.00010 -0.00031 2.35326 A40 2.02379 -0.00017 -0.00004 -0.00034 -0.00035 2.02344 A41 1.31671 -0.00303 0.00290 -0.00075 0.00216 1.31887 A42 1.05792 -0.00372 0.00019 0.00074 0.00094 1.05887 A43 1.88648 0.00000 0.00019 -0.00064 -0.00045 1.88604 D1 0.00635 0.00009 -0.00390 0.00273 -0.00117 0.00519 D2 2.99355 -0.00015 -0.00176 0.00176 -0.00001 2.99354 D3 1.19689 -0.00071 0.00028 -0.00021 0.00007 1.19696 D4 -2.98539 0.00023 -0.00497 0.00278 -0.00220 -2.98759 D5 0.00181 -0.00002 -0.00284 0.00180 -0.00105 0.00076 D6 -1.79485 -0.00057 -0.00080 -0.00017 -0.00096 -1.79582 D7 0.63098 0.00013 0.00597 -0.00308 0.00289 0.63387 D8 -2.96184 0.00002 0.00167 -0.00026 0.00141 -2.96043 D9 -2.65926 0.00000 0.00718 -0.00320 0.00398 -2.65527 D10 0.03111 -0.00011 0.00288 -0.00038 0.00250 0.03360 D11 -0.63802 -0.00015 0.00020 -0.00198 -0.00177 -0.63979 D12 2.97406 -0.00014 -0.00332 -0.00043 -0.00376 2.97030 D13 2.65692 0.00018 -0.00212 -0.00099 -0.00311 2.65381 D14 -0.01418 0.00018 -0.00565 0.00055 -0.00510 -0.01929 D15 -1.01000 -0.00148 -0.00277 0.00198 -0.00079 -1.01079 D16 3.12239 -0.00139 -0.00378 0.00178 -0.00201 3.12038 D17 0.60493 0.00024 0.00129 0.00166 0.00296 0.60789 D18 2.76107 0.00020 0.00123 0.00197 0.00320 2.76427 D19 -1.50794 0.00025 0.00234 0.00208 0.00442 -1.50352 D20 -2.98920 0.00026 0.00358 0.00156 0.00514 -2.98405 D21 -0.83306 0.00022 0.00352 0.00187 0.00539 -0.82767 D22 1.18111 0.00026 0.00463 0.00199 0.00661 1.18772 D23 -1.23349 -0.00032 0.00341 -0.00105 0.00235 -1.23114 D24 0.92265 -0.00036 0.00334 -0.00074 0.00259 0.92524 D25 2.93683 -0.00031 0.00445 -0.00063 0.00381 2.94064 D26 0.17897 0.00020 -0.00645 0.00383 -0.00262 0.17634 D27 2.21956 -0.00009 -0.00497 0.00045 -0.00450 2.21505 D28 0.00432 -0.00010 0.00083 -0.00209 -0.00127 0.00306 D29 2.16007 -0.00005 0.00158 -0.00149 0.00008 2.16016 D30 -2.09037 -0.00008 0.00141 -0.00174 -0.00033 -2.09070 D31 -2.15307 0.00000 0.00087 -0.00209 -0.00122 -2.15429 D32 0.00268 0.00005 0.00162 -0.00149 0.00012 0.00281 D33 2.03542 0.00002 0.00145 -0.00174 -0.00029 2.03514 D34 2.10126 -0.00008 0.00033 -0.00307 -0.00275 2.09852 D35 -2.02617 -0.00002 0.00108 -0.00248 -0.00140 -2.02757 D36 0.00657 -0.00006 0.00092 -0.00272 -0.00181 0.00476 D37 -0.60908 -0.00009 -0.00412 0.00253 -0.00160 -0.61067 D38 2.96669 -0.00003 0.00041 -0.00082 -0.00041 2.96627 D39 -2.76329 -0.00015 -0.00456 0.00125 -0.00331 -2.76660 D40 0.81248 -0.00009 -0.00002 -0.00210 -0.00213 0.81035 D41 1.50286 -0.00015 -0.00458 0.00133 -0.00325 1.49961 D42 -1.20456 -0.00009 -0.00004 -0.00202 -0.00207 -1.20663 D43 -0.02020 0.00046 0.00366 0.00014 0.00379 -0.01641 D44 -2.60136 -0.00036 -0.00899 0.00044 -0.00851 -2.60987 D45 3.13377 0.00029 0.00522 -0.00917 -0.00398 3.12979 D46 0.55261 -0.00053 -0.00743 -0.00888 -0.01628 0.53633 D47 0.01496 0.00020 0.00472 0.00217 0.00689 0.02185 D48 -3.13642 0.00033 0.00348 0.00954 0.01303 -3.12339 D49 0.01692 -0.00089 -0.01005 -0.00226 -0.01230 0.00462 D50 -2.56654 -0.00027 0.00209 -0.00683 -0.00475 -2.57129 D51 2.56974 -0.00055 0.00491 -0.00586 -0.00091 2.56883 D52 -0.01372 0.00007 0.01705 -0.01043 0.00664 -0.00708 D53 -2.34697 -0.00007 0.01325 -0.00180 0.01143 -2.33554 D54 -1.82269 0.00067 0.01284 -0.00161 0.01122 -1.81147 D55 1.45580 -0.00045 -0.00225 0.00118 -0.00106 1.45474 D56 1.98009 0.00029 -0.00266 0.00137 -0.00127 1.97882 D57 -0.00844 0.00104 0.01335 0.00365 0.01702 0.00858 D58 -3.11703 -0.00070 -0.01937 -0.00553 -0.02489 3.14126 D59 2.60772 0.00057 0.00294 0.00699 0.00993 2.61764 D60 -0.50088 -0.00117 -0.02977 -0.00220 -0.03199 -0.53286 D61 -0.00424 -0.00075 -0.01110 -0.00359 -0.01468 -0.01892 D62 3.11134 0.00061 0.01471 0.00366 0.01837 3.12970 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000307 0.000300 NO Maximum Displacement 0.022075 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-7.900007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451968 0.092288 -0.233643 2 6 0 0.433658 1.476234 -0.226377 3 6 0 -0.750065 2.117747 0.190545 4 6 0 -2.062720 1.512885 -0.174276 5 6 0 -2.042581 -0.009486 -0.188206 6 6 0 -0.715334 -0.585300 0.169871 7 1 0 -0.752857 3.206188 0.364869 8 1 0 -2.863334 1.879287 0.524969 9 1 0 -2.835037 -0.409459 0.501816 10 1 0 -0.689499 -1.673489 0.342123 11 1 0 1.384131 -0.463314 -0.409028 12 1 0 1.350687 2.057841 -0.396501 13 1 0 -2.304925 -0.374970 -1.219975 14 1 0 -2.339773 1.890119 -1.197931 15 6 0 -1.885816 1.894956 2.752517 16 6 0 -0.563923 1.477014 2.213225 17 6 0 -0.554167 0.051514 2.211897 18 6 0 -1.872036 -0.386228 2.744035 19 1 0 0.319238 2.099151 2.384019 20 1 0 0.332466 -0.566987 2.374108 21 8 0 -2.652007 0.749156 3.044108 22 8 0 -2.398077 -1.467143 2.957793 23 8 0 -2.420788 2.968703 2.980138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384086 0.000000 3 C 2.393178 1.409455 0.000000 4 C 2.888818 2.497191 1.490643 0.000000 5 C 2.497037 2.888007 2.517771 1.522568 0.000000 6 C 1.408738 2.393140 2.703349 2.517193 1.490424 7 H 3.392078 2.179480 1.102316 2.207645 3.508539 8 H 3.841885 3.405456 2.152814 1.124357 2.179385 9 H 3.405444 3.843237 3.291013 2.179215 1.124319 10 H 2.180005 3.391965 3.794748 3.507902 2.209295 11 H 1.099264 2.167627 3.402375 3.980107 3.463679 12 H 2.167399 1.099159 2.182057 3.463771 3.978882 13 H 2.965069 3.451671 3.258956 2.171669 1.125589 14 H 3.457725 2.967683 2.122935 1.125581 2.171720 15 C 4.199047 3.798565 2.811275 2.956923 3.507040 16 C 2.989425 2.635683 2.129888 2.819192 3.187943 17 C 2.644737 2.991790 2.897164 3.178861 2.824817 18 C 3.807432 4.196229 3.748202 3.487052 2.961259 19 H 3.301101 2.686128 2.440304 3.544335 4.079323 20 H 2.692451 3.308703 3.625964 4.069035 3.537952 21 O 4.561775 4.554783 3.692323 3.359842 3.375617 22 O 4.554102 5.178912 4.819236 4.336230 3.485463 23 O 5.182169 4.545005 3.361141 3.492556 4.364751 6 7 8 9 10 6 C 0.000000 7 H 3.796684 0.000000 8 H 3.288493 2.498082 0.000000 9 H 2.152730 4.174582 2.289038 0.000000 10 H 1.102041 4.880141 4.169078 2.495316 0.000000 11 H 2.181229 4.316350 4.939746 4.316701 2.515689 12 H 3.402267 2.514614 4.317287 4.941136 4.316335 13 H 2.121959 4.212523 2.904880 1.801880 2.595361 14 H 3.261500 2.587023 1.800727 2.902151 4.218349 15 C 3.767194 2.950218 2.432644 3.358125 4.469337 16 C 2.907122 2.538141 2.880855 3.412573 3.666396 17 C 2.145082 3.661005 3.393926 2.887774 2.547549 18 C 2.829118 4.451791 3.322572 2.440381 2.970626 19 H 3.630298 2.540056 3.692313 4.448062 4.406779 20 H 2.440672 4.410422 4.429076 3.682847 2.529372 21 O 3.713854 4.101476 2.769100 2.799846 4.125696 22 O 3.373689 5.591961 4.163375 2.709512 3.131062 23 O 4.841188 3.110953 2.722228 4.210185 5.613059 11 12 13 14 15 11 H 0.000000 12 H 2.521408 0.000000 13 H 3.778170 4.467682 0.000000 14 H 4.475318 3.780201 2.265464 0.000000 15 C 5.123413 4.518606 4.594444 3.976448 0.000000 16 C 3.799473 3.288429 4.271744 3.867852 1.487586 17 C 3.300196 3.802309 3.876183 4.265652 2.337485 18 C 4.533251 5.120779 3.987593 4.575984 2.281241 19 H 3.937174 2.965954 5.098655 4.465915 2.244938 20 H 2.977011 3.950034 4.462077 5.092906 3.335436 21 O 5.448362 5.438015 4.423408 4.403883 1.408876 22 O 5.162194 6.142478 4.319175 5.342719 3.407090 23 O 6.143500 5.143480 5.369779 4.315804 1.221040 16 17 18 19 20 16 C 0.000000 17 C 1.425534 0.000000 18 C 2.337645 1.487134 0.000000 19 H 1.093709 2.232773 3.332926 0.000000 20 H 2.237708 1.093149 2.242621 2.666189 0.000000 21 O 2.362253 2.362248 1.409786 3.329640 3.329897 22 O 3.547754 2.502536 1.220979 4.520118 2.933740 23 O 2.502247 3.547458 3.407702 2.935851 4.522033 21 22 23 21 O 0.000000 22 O 2.232468 0.000000 23 O 2.232474 4.435960 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 -2.328257 -0.669972 -0.671199 2 6 0 -2.313418 0.713986 -0.659557 3 6 0 -1.340682 1.356247 0.132813 4 6 0 -0.966844 0.751810 1.443125 5 6 0 -0.988232 -0.770577 1.433417 6 6 0 -1.374659 -1.346825 0.114336 7 1 0 -1.191212 2.444775 0.044116 8 1 0 0.047110 1.118923 1.761407 9 1 0 0.014101 -1.169847 1.749655 10 1 0 -1.240458 -2.434941 0.002594 11 1 0 -2.963756 -1.226089 -1.374943 12 1 0 -2.937282 1.295088 -1.353290 13 1 0 -1.731436 -1.136445 2.195479 14 1 0 -1.695940 1.128670 2.213403 15 6 0 1.437714 1.135233 -0.234516 16 6 0 0.288357 0.716419 -1.080971 17 6 0 0.283073 -0.709085 -1.088407 18 6 0 1.424790 -1.145960 -0.241537 19 1 0 -0.027003 1.338233 -1.923641 20 1 0 -0.040606 -1.327915 -1.929392 21 8 0 2.086904 -0.010071 0.267243 22 8 0 1.882266 -2.226529 0.095920 23 8 0 1.910259 2.209337 0.103035 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2237388 0.8760308 0.6720305 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2096486749 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001648 -0.000417 0.001198 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512619333570E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000138389 0.000250353 -0.000129658 2 6 -0.000033367 -0.000572412 0.000130684 3 6 0.001649307 -0.003879585 0.012684222 4 6 -0.000455365 -0.000107099 0.000015383 5 6 -0.000146729 0.000021456 0.000121939 6 6 0.001249685 0.004314185 0.013307989 7 1 -0.000033662 -0.000060426 0.000280596 8 1 0.000086822 -0.000018373 -0.000014035 9 1 0.000100451 -0.000041439 -0.000046991 10 1 -0.000083342 0.000060654 0.000036147 11 1 0.000001682 0.000050875 -0.000066637 12 1 0.000003908 0.000026578 -0.000123416 13 1 -0.000030180 -0.000009054 -0.000068538 14 1 0.000106500 -0.000039792 -0.000105660 15 6 0.000021348 0.000112100 0.000286233 16 6 -0.000883130 0.004086809 -0.012746490 17 6 -0.001648418 -0.004748415 -0.013242348 18 6 -0.000002289 0.000355315 -0.000285973 19 1 -0.000331665 0.000348795 0.000026481 20 1 0.000056372 0.000130526 0.000178233 21 8 0.000279341 -0.000181135 -0.000138264 22 8 0.000138357 0.000162266 0.000049584 23 8 0.000092762 -0.000262183 -0.000149481 ------------------------------------------------------------------- Cartesian Forces: Max 0.013307989 RMS 0.003314991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013697046 RMS 0.001578277 Search for a local minimum. Step number 14 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 9 10 11 12 13 14 DE= -7.92D-05 DEPred=-7.90D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 1.5228D+00 1.9235D-01 Trust test= 1.00D+00 RLast= 6.41D-02 DXMaxT set to 9.05D-01 ITU= 1 -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00747 0.00793 0.01103 0.01284 0.01354 Eigenvalues --- 0.01705 0.02054 0.02315 0.02720 0.02902 Eigenvalues --- 0.03421 0.03653 0.03873 0.03984 0.04395 Eigenvalues --- 0.04953 0.05378 0.05748 0.08236 0.08430 Eigenvalues --- 0.08764 0.09091 0.09710 0.10377 0.11877 Eigenvalues --- 0.12112 0.14428 0.14501 0.15677 0.15859 Eigenvalues --- 0.18642 0.19352 0.21335 0.22689 0.24889 Eigenvalues --- 0.25018 0.25162 0.28840 0.30666 0.30925 Eigenvalues --- 0.31011 0.31014 0.31062 0.31702 0.32553 Eigenvalues --- 0.33406 0.33581 0.33669 0.33766 0.34356 Eigenvalues --- 0.34872 0.37302 0.40651 0.43020 0.46122 Eigenvalues --- 0.49179 0.55811 0.58737 0.70739 0.97068 Eigenvalues --- 1.010271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-1.37123612D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90897 0.02159 0.04020 0.02924 Iteration 1 RMS(Cart)= 0.00169540 RMS(Int)= 0.00000339 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61554 -0.00031 -0.00014 -0.00065 -0.00079 2.61476 R2 2.66213 -0.00014 0.00023 -0.00020 0.00003 2.66216 R3 2.07731 -0.00001 -0.00004 0.00009 0.00005 2.07736 R4 2.66348 0.00040 0.00024 -0.00013 0.00011 2.66360 R5 2.07711 0.00004 0.00002 0.00010 0.00012 2.07723 R6 5.07605 -0.00077 -0.00177 0.00537 0.00359 5.07964 R7 2.81691 0.00040 0.00002 0.00090 0.00092 2.81783 R8 2.08308 -0.00002 0.00012 -0.00032 -0.00021 2.08287 R9 4.02490 -0.01006 0.00000 0.00000 0.00000 4.02490 R10 4.61151 -0.00254 0.00003 -0.00105 -0.00101 4.61049 R11 2.87724 -0.00028 0.00018 -0.00017 0.00000 2.87724 R12 2.12473 -0.00008 0.00002 -0.00029 -0.00027 2.12446 R13 2.12704 0.00006 0.00002 0.00016 0.00018 2.12722 R14 2.81649 -0.00024 -0.00006 0.00040 0.00034 2.81684 R15 2.12466 -0.00008 0.00000 -0.00030 -0.00030 2.12436 R16 2.12706 0.00007 0.00000 0.00028 0.00028 2.12734 R17 2.08256 -0.00006 0.00002 -0.00025 -0.00023 2.08233 R18 4.05362 -0.01370 0.00000 0.00000 0.00000 4.05362 R19 2.81113 -0.00017 -0.00030 -0.00006 -0.00036 2.81077 R20 2.66239 -0.00015 -0.00008 -0.00017 -0.00026 2.66214 R21 2.30743 -0.00030 -0.00002 -0.00028 -0.00030 2.30713 R22 2.69387 0.00032 0.00015 0.00033 0.00047 2.69434 R23 2.06681 0.00017 -0.00001 -0.00023 -0.00024 2.06657 R24 2.81028 -0.00046 -0.00006 -0.00125 -0.00131 2.80897 R25 2.06575 0.00000 0.00008 -0.00017 -0.00009 2.06566 R26 2.66411 -0.00035 -0.00007 -0.00081 -0.00088 2.66323 R27 2.30732 -0.00019 -0.00009 0.00001 -0.00008 2.30724 A1 2.05836 0.00033 0.00000 -0.00028 -0.00029 2.05807 A2 2.11465 -0.00022 0.00014 -0.00023 -0.00009 2.11456 A3 2.10047 -0.00013 -0.00009 0.00040 0.00031 2.10078 A4 2.05756 -0.00037 -0.00004 0.00042 0.00038 2.05793 A5 2.11441 -0.00025 0.00024 -0.00011 0.00014 2.11455 A6 1.81063 0.00013 0.00029 0.00151 0.00179 1.81243 A7 2.10091 0.00057 -0.00014 -0.00025 -0.00038 2.10052 A8 1.63408 0.00042 -0.00047 0.00091 0.00043 1.63452 A9 2.07428 -0.00022 0.00012 -0.00137 -0.00125 2.07304 A10 2.09246 0.00021 -0.00031 0.00195 0.00164 2.09411 A11 2.02321 -0.00002 0.00048 -0.00055 -0.00007 2.02314 A12 2.21775 -0.00009 0.00059 0.00087 0.00147 2.21922 A13 1.43688 -0.00026 -0.00057 -0.00281 -0.00338 1.43351 A14 1.97829 0.00020 -0.00004 -0.00021 -0.00025 1.97804 A15 1.92048 -0.00011 0.00001 -0.00017 -0.00015 1.92033 A16 1.87899 -0.00005 0.00009 -0.00076 -0.00067 1.87832 A17 1.91872 -0.00007 -0.00003 0.00053 0.00050 1.91922 A18 1.90714 -0.00004 -0.00011 -0.00043 -0.00054 1.90660 A19 1.85574 0.00008 0.00009 0.00109 0.00117 1.85692 A20 1.97781 -0.00022 -0.00003 -0.00011 -0.00014 1.97767 A21 1.91852 0.00008 -0.00003 0.00108 0.00105 1.91957 A22 1.90706 0.00009 0.00002 -0.00058 -0.00057 1.90650 A23 1.92067 0.00005 0.00009 -0.00038 -0.00030 1.92037 A24 1.87794 0.00005 -0.00004 -0.00002 -0.00005 1.87788 A25 1.85749 -0.00004 0.00000 -0.00001 -0.00001 1.85748 A26 2.07516 0.00008 -0.00005 -0.00061 -0.00067 2.07449 A27 2.09473 0.00002 -0.00018 0.00106 0.00088 2.09561 A28 2.02630 -0.00013 0.00012 -0.00050 -0.00038 2.02592 A29 1.90689 -0.00001 -0.00007 0.00021 0.00015 1.90703 A30 2.35177 0.00000 -0.00003 0.00010 0.00007 2.35184 A31 2.02452 0.00000 0.00008 -0.00032 -0.00023 2.02429 A32 1.86227 -0.00015 0.00016 -0.00067 -0.00051 1.86176 A33 2.09569 -0.00007 0.00064 -0.00141 -0.00076 2.09493 A34 2.16934 0.00029 -0.00011 0.00233 0.00223 2.17157 A35 1.86288 0.00000 -0.00019 0.00029 0.00011 1.86299 A36 2.17876 -0.00014 0.00000 -0.00269 -0.00268 2.17608 A37 2.09338 0.00009 -0.00035 0.00077 0.00042 2.09380 A38 1.90645 0.00009 0.00003 0.00031 0.00035 1.90680 A39 2.35326 -0.00007 -0.00005 -0.00020 -0.00023 2.35303 A40 2.02344 -0.00002 0.00000 -0.00010 -0.00010 2.02334 A41 1.31887 -0.00332 0.00038 -0.00103 -0.00063 1.31823 A42 1.05887 -0.00377 -0.00001 0.00044 0.00043 1.05930 A43 1.88604 0.00008 0.00007 -0.00018 -0.00011 1.88592 D1 0.00519 0.00017 -0.00059 -0.00066 -0.00125 0.00394 D2 2.99354 -0.00010 -0.00010 -0.00023 -0.00032 2.99321 D3 1.19696 -0.00061 0.00019 -0.00232 -0.00213 1.19483 D4 -2.98759 0.00029 -0.00094 0.00014 -0.00080 -2.98839 D5 0.00076 0.00002 -0.00045 0.00057 0.00013 0.00088 D6 -1.79582 -0.00049 -0.00016 -0.00152 -0.00168 -1.79749 D7 0.63387 0.00015 0.00052 0.00200 0.00251 0.63639 D8 -2.96043 0.00006 0.00026 0.00173 0.00199 -2.95844 D9 -2.65527 0.00002 0.00088 0.00115 0.00203 -2.65324 D10 0.03360 -0.00007 0.00063 0.00088 0.00151 0.03512 D11 -0.63979 -0.00018 0.00040 -0.00166 -0.00126 -0.64105 D12 2.97030 -0.00009 -0.00042 -0.00159 -0.00201 2.96829 D13 2.65381 0.00017 -0.00011 -0.00211 -0.00222 2.65159 D14 -0.01929 0.00025 -0.00094 -0.00203 -0.00297 -0.02225 D15 -1.01079 -0.00119 -0.00042 0.00262 0.00221 -1.00858 D16 3.12038 -0.00109 -0.00058 0.00208 0.00149 3.12187 D17 0.60789 0.00022 -0.00013 0.00274 0.00260 0.61049 D18 2.76427 0.00018 -0.00019 0.00315 0.00296 2.76723 D19 -1.50352 0.00019 -0.00003 0.00394 0.00390 -1.49962 D20 -2.98405 0.00021 0.00046 0.00333 0.00379 -2.98026 D21 -0.82767 0.00017 0.00040 0.00375 0.00415 -0.82353 D22 1.18772 0.00018 0.00056 0.00453 0.00509 1.19282 D23 -1.23114 -0.00024 0.00045 -0.00053 -0.00008 -1.23122 D24 0.92524 -0.00028 0.00039 -0.00012 0.00027 0.92552 D25 2.94064 -0.00027 0.00055 0.00067 0.00122 2.94186 D26 0.17634 0.00049 -0.00092 0.00328 0.00235 0.17870 D27 2.21505 0.00024 -0.00062 0.00059 -0.00003 2.21503 D28 0.00306 -0.00006 0.00008 -0.00176 -0.00167 0.00138 D29 2.16016 -0.00009 0.00015 -0.00152 -0.00137 2.15878 D30 -2.09070 -0.00004 0.00014 -0.00126 -0.00112 -2.09182 D31 -2.15429 0.00000 0.00012 -0.00179 -0.00167 -2.15596 D32 0.00281 -0.00003 0.00018 -0.00155 -0.00137 0.00144 D33 2.03514 0.00002 0.00017 -0.00129 -0.00112 2.03402 D34 2.09852 -0.00003 0.00010 -0.00316 -0.00306 2.09546 D35 -2.02757 -0.00006 0.00016 -0.00292 -0.00276 -2.03033 D36 0.00476 -0.00001 0.00015 -0.00266 -0.00251 0.00226 D37 -0.61067 -0.00009 -0.00024 -0.00057 -0.00081 -0.61148 D38 2.96627 -0.00004 0.00009 -0.00072 -0.00063 2.96564 D39 -2.76660 -0.00008 -0.00023 -0.00161 -0.00185 -2.76845 D40 0.81035 -0.00003 0.00009 -0.00176 -0.00167 0.80868 D41 1.49961 -0.00009 -0.00026 -0.00139 -0.00165 1.49796 D42 -1.20663 -0.00004 0.00006 -0.00153 -0.00147 -1.20810 D43 -0.01641 -0.00001 0.00028 -0.00046 -0.00018 -0.01659 D44 -2.60987 -0.00022 -0.00080 -0.00168 -0.00248 -2.61235 D45 3.12979 0.00014 0.00011 0.00217 0.00228 3.13207 D46 0.53633 -0.00006 -0.00096 0.00095 -0.00001 0.53632 D47 0.02185 0.00001 -0.00058 0.00160 0.00102 0.02287 D48 -3.12339 -0.00011 -0.00045 -0.00048 -0.00093 -3.12432 D49 0.00462 0.00001 0.00012 -0.00080 -0.00068 0.00394 D50 -2.57129 0.00007 0.00115 0.00155 0.00270 -2.56858 D51 2.56883 0.00007 0.00155 -0.00106 0.00050 2.56933 D52 -0.00708 0.00013 0.00259 0.00129 0.00388 -0.00320 D53 -2.33554 -0.00039 0.00100 -0.00064 0.00036 -2.33518 D54 -1.81147 0.00040 0.00100 -0.00037 0.00063 -1.81084 D55 1.45474 -0.00046 -0.00043 -0.00080 -0.00123 1.45352 D56 1.97882 0.00033 -0.00043 -0.00053 -0.00096 1.97786 D57 0.00858 -0.00001 -0.00048 0.00181 0.00133 0.00992 D58 3.14126 0.00011 0.00007 0.00321 0.00328 -3.13864 D59 2.61764 -0.00014 -0.00131 -0.00174 -0.00305 2.61459 D60 -0.53286 -0.00003 -0.00076 -0.00034 -0.00111 -0.53397 D61 -0.01892 0.00000 0.00065 -0.00210 -0.00145 -0.02036 D62 3.12970 -0.00009 0.00022 -0.00320 -0.00298 3.12672 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000105 0.000300 YES Maximum Displacement 0.008061 0.001800 NO RMS Displacement 0.001696 0.001200 NO Predicted change in Energy=-5.691285D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451054 0.091874 -0.235096 2 6 0 0.433305 1.475403 -0.226558 3 6 0 -0.749704 2.117505 0.191686 4 6 0 -2.062626 1.513216 -0.175116 5 6 0 -2.043176 -0.009172 -0.188251 6 6 0 -0.715931 -0.585274 0.170122 7 1 0 -0.752824 3.205330 0.369135 8 1 0 -2.863962 1.880829 0.522439 9 1 0 -2.835557 -0.409471 0.501411 10 1 0 -0.690970 -1.673186 0.343487 11 1 0 1.382810 -0.463867 -0.412365 12 1 0 1.350264 2.056965 -0.397616 13 1 0 -2.305262 -0.374511 -1.220301 14 1 0 -2.336483 1.889544 -1.200066 15 6 0 -1.885614 1.894305 2.753223 16 6 0 -0.563395 1.477319 2.214523 17 6 0 -0.553911 0.051567 2.212071 18 6 0 -1.871223 -0.386288 2.743561 19 1 0 0.318497 2.101087 2.385117 20 1 0 0.333629 -0.564795 2.377107 21 8 0 -2.651861 0.748237 3.042956 22 8 0 -2.396058 -1.467421 2.958940 23 8 0 -2.421792 2.967513 2.979689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383669 0.000000 3 C 2.393145 1.409515 0.000000 4 C 2.888322 2.496748 1.491132 0.000000 5 C 2.496716 2.887627 2.517971 1.522569 0.000000 6 C 1.408753 2.392591 2.703077 2.517229 1.490605 7 H 3.392349 2.180459 1.102208 2.207950 3.508378 8 H 3.842337 3.405487 2.153022 1.124216 2.179650 9 H 3.405231 3.842934 3.291249 2.179870 1.124162 10 H 2.180462 3.391542 3.794184 3.507642 2.209106 11 H 1.099291 2.167222 3.402348 3.979469 3.463286 12 H 2.167158 1.099222 2.181927 3.463090 3.978466 13 H 2.964022 3.451009 3.259389 2.171359 1.125739 14 H 3.454440 2.964956 2.122925 1.125675 2.171387 15 C 4.199860 3.798942 2.810975 2.958333 3.507182 16 C 2.991521 2.636720 2.129887 2.821234 3.189472 17 C 2.645790 2.991457 2.896272 3.179828 2.825447 18 C 3.807100 4.195039 3.746846 3.487610 2.960964 19 H 3.304546 2.688030 2.439767 3.545439 4.080799 20 H 2.696036 3.309292 3.625522 4.071119 3.541043 21 O 4.561198 4.553762 3.690913 3.359818 3.374147 22 O 4.554044 5.178118 4.818700 4.337935 3.486521 23 O 5.182411 4.545106 3.360261 3.492388 4.363468 6 7 8 9 10 6 C 0.000000 7 H 3.796005 0.000000 8 H 3.289351 2.496940 0.000000 9 H 2.152550 4.173974 2.290572 0.000000 10 H 1.101921 4.878976 4.169525 2.494227 0.000000 11 H 2.181454 4.316791 4.940296 4.316545 2.516809 12 H 3.401899 2.515876 4.317086 4.940916 4.316237 13 H 2.122185 4.213269 2.904453 1.801867 2.595752 14 H 3.260112 2.588758 1.801481 2.903371 4.217027 15 C 3.766814 2.947180 2.435928 3.358636 4.467773 16 C 2.908115 2.535225 2.884195 3.414300 3.666433 17 C 2.145082 3.658169 3.396674 2.888741 2.546599 18 C 2.827877 4.448420 3.325467 2.440843 2.968073 19 H 3.632187 2.535994 3.694067 4.449641 4.408221 20 H 2.443927 4.407514 4.432320 3.685933 2.532576 21 O 3.712042 4.097922 2.771418 2.798837 4.122562 22 O 3.373206 5.589446 4.167283 2.711433 3.128939 23 O 4.840034 3.107572 2.722953 4.209166 5.610828 11 12 13 14 15 11 H 0.000000 12 H 2.521086 0.000000 13 H 3.776589 4.466740 0.000000 14 H 4.471259 3.776780 2.264361 0.000000 15 C 5.124892 4.519419 4.594837 3.978920 0.000000 16 C 3.802165 3.289582 4.273335 3.869521 1.487393 17 C 3.302155 3.802364 3.876849 4.265959 2.337084 18 C 4.533720 5.120006 3.987572 4.576906 2.280659 19 H 3.941784 2.968180 5.100171 4.466230 2.244184 20 H 2.981966 3.950477 4.465568 5.094060 3.333718 21 O 5.448579 5.437583 4.422223 4.405143 1.408741 22 O 5.162621 6.141880 4.320735 5.345100 3.406476 23 O 6.144542 5.144288 5.368670 4.317366 1.220880 16 17 18 19 20 16 C 0.000000 17 C 1.425785 0.000000 18 C 2.337376 1.486442 0.000000 19 H 1.093582 2.234183 3.333225 0.000000 20 H 2.236362 1.093099 2.242214 2.665937 0.000000 21 O 2.362108 2.361592 1.409319 3.329562 3.328747 22 O 3.547436 2.501728 1.220937 4.520213 2.933334 23 O 2.501959 3.546964 3.406885 2.934858 4.520249 21 22 23 21 O 0.000000 22 O 2.231958 0.000000 23 O 2.232066 4.435057 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 -2.328618 -0.670614 -0.670381 2 6 0 -2.313100 0.712933 -0.660456 3 6 0 -1.340024 1.356194 0.130789 4 6 0 -0.968287 0.752911 1.442787 5 6 0 -0.988513 -0.769498 1.433883 6 6 0 -1.374038 -1.346621 0.114715 7 1 0 -1.187761 2.444082 0.040355 8 1 0 0.044424 1.121449 1.762874 9 1 0 0.013361 -1.168881 1.750871 10 1 0 -1.238292 -2.434495 0.003658 11 1 0 -2.965147 -1.227217 -1.372852 12 1 0 -2.937455 1.293648 -1.354172 13 1 0 -1.732409 -1.134960 2.195686 14 1 0 -1.700537 1.129127 2.210521 15 6 0 1.438270 1.134839 -0.234814 16 6 0 0.289669 0.716532 -1.082205 17 6 0 0.283684 -0.709228 -1.088225 18 6 0 1.424205 -1.145770 -0.240786 19 1 0 -0.024866 1.339599 -1.924095 20 1 0 -0.037624 -1.326298 -1.931346 21 8 0 2.085766 -0.010472 0.268740 22 8 0 1.882368 -2.226377 0.095460 23 8 0 1.910219 2.208583 0.104133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239007 0.8760332 0.6721578 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2234831858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000142 0.000173 0.000009 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512684470941E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031754 0.000014019 -0.000025629 2 6 0.000134959 -0.000079835 0.000047427 3 6 0.001219229 -0.004084876 0.012865875 4 6 -0.000122539 -0.000008477 0.000076736 5 6 -0.000016534 -0.000020606 0.000035969 6 6 0.001011830 0.004331929 0.013511704 7 1 0.000037451 -0.000003713 0.000118028 8 1 0.000050587 -0.000028457 -0.000005665 9 1 0.000028451 0.000018539 0.000014189 10 1 -0.000016072 -0.000012160 0.000005464 11 1 -0.000016745 0.000026170 -0.000054659 12 1 0.000004568 0.000006691 -0.000102246 13 1 -0.000011418 -0.000020020 0.000016506 14 1 0.000052082 -0.000007542 0.000000586 15 6 -0.000042005 0.000113024 -0.000012032 16 6 -0.001053124 0.004067987 -0.013118728 17 6 -0.000981609 -0.004452379 -0.013448764 18 6 -0.000110428 -0.000045292 -0.000052486 19 1 -0.000190929 0.000217770 0.000075497 20 1 0.000058341 -0.000063794 0.000006191 21 8 -0.000025308 -0.000005108 0.000039849 22 8 -0.000005698 -0.000093146 0.000003816 23 8 -0.000036842 0.000129276 0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.013511704 RMS 0.003357281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014001673 RMS 0.001603195 Search for a local minimum. Step number 15 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 9 10 11 12 13 14 15 DE= -6.51D-06 DEPred=-5.69D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.5228D+00 5.4409D-02 Trust test= 1.14D+00 RLast= 1.81D-02 DXMaxT set to 9.05D-01 ITU= 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00678 0.00771 0.01098 0.01273 0.01431 Eigenvalues --- 0.01672 0.01833 0.02303 0.02680 0.02829 Eigenvalues --- 0.03308 0.03547 0.03782 0.03972 0.04394 Eigenvalues --- 0.04947 0.05382 0.05748 0.08209 0.08397 Eigenvalues --- 0.08742 0.09041 0.09681 0.10456 0.11870 Eigenvalues --- 0.12295 0.14349 0.14482 0.15800 0.15903 Eigenvalues --- 0.18802 0.18865 0.21443 0.22796 0.24898 Eigenvalues --- 0.25016 0.25565 0.28737 0.30760 0.30986 Eigenvalues --- 0.31011 0.31020 0.31085 0.31677 0.32604 Eigenvalues --- 0.33567 0.33649 0.33756 0.33819 0.34740 Eigenvalues --- 0.35914 0.37626 0.41148 0.43126 0.46630 Eigenvalues --- 0.49238 0.56940 0.59972 0.69746 0.97331 Eigenvalues --- 1.028411000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.17059354D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22465 -0.13539 -0.03349 -0.05634 0.00057 Iteration 1 RMS(Cart)= 0.00266671 RMS(Int)= 0.00000348 Iteration 2 RMS(Cart)= 0.00000388 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61476 0.00004 -0.00001 -0.00011 -0.00013 2.61463 R2 2.66216 0.00000 0.00004 -0.00003 0.00000 2.66216 R3 2.07736 -0.00002 0.00008 -0.00007 0.00001 2.07737 R4 2.66360 0.00050 0.00003 0.00001 0.00004 2.66364 R5 2.07723 0.00002 0.00005 0.00010 0.00015 2.07738 R6 5.07964 -0.00083 0.00116 0.00445 0.00561 5.08525 R7 2.81783 0.00012 0.00034 0.00014 0.00048 2.81831 R8 2.08287 0.00002 -0.00015 0.00003 -0.00011 2.08276 R9 4.02490 -0.01017 0.00000 0.00000 0.00000 4.02490 R10 4.61049 -0.00259 -0.00040 -0.00136 -0.00176 4.60873 R11 2.87724 -0.00023 -0.00009 0.00001 -0.00008 2.87716 R12 2.12446 -0.00005 -0.00013 -0.00017 -0.00030 2.12416 R13 2.12722 -0.00002 0.00005 -0.00005 0.00000 2.12722 R14 2.81684 -0.00030 0.00026 -0.00016 0.00011 2.81694 R15 2.12436 -0.00002 -0.00011 -0.00007 -0.00017 2.12418 R16 2.12734 -0.00001 0.00011 -0.00002 0.00009 2.12743 R17 2.08233 0.00001 -0.00007 0.00004 -0.00003 2.08230 R18 4.05362 -0.01400 0.00000 0.00000 0.00000 4.05362 R19 2.81077 0.00010 0.00024 0.00016 0.00040 2.81117 R20 2.66214 0.00012 0.00002 0.00015 0.00017 2.66231 R21 2.30713 0.00013 -0.00006 0.00010 0.00003 2.30716 R22 2.69434 0.00036 0.00019 0.00047 0.00067 2.69501 R23 2.06657 0.00033 -0.00002 0.00024 0.00022 2.06679 R24 2.80897 0.00011 -0.00025 0.00005 -0.00020 2.80877 R25 2.06566 0.00008 -0.00009 0.00022 0.00014 2.06580 R26 2.66323 0.00012 -0.00020 0.00011 -0.00008 2.66315 R27 2.30724 0.00009 0.00007 0.00005 0.00012 2.30735 A1 2.05807 0.00029 -0.00013 -0.00001 -0.00014 2.05793 A2 2.11456 -0.00016 -0.00002 -0.00017 -0.00019 2.11437 A3 2.10078 -0.00014 0.00014 0.00024 0.00038 2.10116 A4 2.05793 -0.00047 0.00012 -0.00006 0.00006 2.05800 A5 2.11455 -0.00023 0.00003 0.00009 0.00011 2.11466 A6 1.81243 0.00003 0.00038 0.00105 0.00142 1.81385 A7 2.10052 0.00065 -0.00012 0.00013 0.00001 2.10053 A8 1.63452 0.00050 0.00027 0.00176 0.00202 1.63654 A9 2.07304 -0.00011 -0.00030 -0.00005 -0.00035 2.07268 A10 2.09411 0.00008 0.00063 0.00035 0.00098 2.09509 A11 2.02314 0.00000 -0.00025 -0.00016 -0.00041 2.02273 A12 2.21922 -0.00020 0.00021 -0.00117 -0.00097 2.21825 A13 1.43351 -0.00019 -0.00077 -0.00142 -0.00219 1.43132 A14 1.97804 0.00024 -0.00004 -0.00009 -0.00013 1.97791 A15 1.92033 -0.00010 -0.00007 -0.00003 -0.00010 1.92023 A16 1.87832 -0.00007 -0.00023 -0.00045 -0.00069 1.87764 A17 1.91922 -0.00010 0.00014 0.00015 0.00028 1.91950 A18 1.90660 -0.00004 -0.00013 0.00011 -0.00002 1.90658 A19 1.85692 0.00006 0.00034 0.00035 0.00069 1.85761 A20 1.97767 -0.00018 -0.00002 -0.00002 -0.00004 1.97763 A21 1.91957 0.00001 0.00034 0.00017 0.00051 1.92008 A22 1.90650 0.00010 -0.00026 0.00021 -0.00004 1.90645 A23 1.92037 0.00007 -0.00008 -0.00010 -0.00018 1.92019 A24 1.87788 0.00003 0.00002 -0.00020 -0.00018 1.87770 A25 1.85748 -0.00002 -0.00001 -0.00007 -0.00008 1.85740 A26 2.07449 0.00009 -0.00001 0.00030 0.00029 2.07478 A27 2.09561 -0.00004 0.00033 0.00017 0.00051 2.09611 A28 2.02592 -0.00005 -0.00020 -0.00047 -0.00067 2.02525 A29 1.90703 -0.00005 0.00013 -0.00020 -0.00007 1.90696 A30 2.35184 -0.00001 0.00004 -0.00003 0.00001 2.35186 A31 2.02429 0.00006 -0.00016 0.00022 0.00006 2.02435 A32 1.86176 0.00002 -0.00031 0.00009 -0.00022 1.86154 A33 2.09493 -0.00009 -0.00052 -0.00072 -0.00124 2.09370 A34 2.17157 0.00012 0.00093 0.00028 0.00121 2.17278 A35 1.86299 -0.00005 0.00014 -0.00007 0.00007 1.86305 A36 2.17608 0.00004 -0.00066 0.00023 -0.00043 2.17565 A37 2.09380 0.00002 0.00029 0.00046 0.00074 2.09454 A38 1.90680 -0.00001 0.00013 -0.00004 0.00008 1.90688 A39 2.35303 -0.00004 -0.00004 -0.00020 -0.00025 2.35278 A40 2.02334 0.00005 -0.00006 0.00023 0.00017 2.02351 A41 1.31823 -0.00327 -0.00019 -0.00100 -0.00119 1.31704 A42 1.05930 -0.00380 0.00017 0.00059 0.00077 1.06007 A43 1.88592 0.00009 -0.00008 0.00023 0.00015 1.88607 D1 0.00394 0.00018 -0.00004 -0.00090 -0.00095 0.00300 D2 2.99321 -0.00012 0.00013 0.00030 0.00044 2.99365 D3 1.19483 -0.00066 -0.00046 -0.00261 -0.00307 1.19176 D4 -2.98839 0.00029 -0.00001 -0.00130 -0.00131 -2.98969 D5 0.00088 0.00000 0.00017 -0.00010 0.00008 0.00096 D6 -1.79749 -0.00054 -0.00042 -0.00301 -0.00343 -1.80093 D7 0.63639 0.00005 0.00023 0.00021 0.00044 0.63683 D8 -2.95844 0.00004 0.00045 0.00013 0.00058 -2.95786 D9 -2.65324 -0.00006 0.00018 0.00057 0.00075 -2.65249 D10 0.03512 -0.00007 0.00040 0.00049 0.00089 0.03600 D11 -0.64105 -0.00015 -0.00041 0.00027 -0.00014 -0.64119 D12 2.96829 -0.00007 -0.00054 0.00000 -0.00054 2.96775 D13 2.65159 0.00022 -0.00060 -0.00092 -0.00152 2.65007 D14 -0.02225 0.00030 -0.00073 -0.00119 -0.00192 -0.02418 D15 -1.00858 -0.00124 0.00067 0.00331 0.00399 -1.00459 D16 3.12187 -0.00117 0.00046 0.00238 0.00284 3.12471 D17 0.61049 0.00022 0.00071 0.00123 0.00194 0.61243 D18 2.76723 0.00019 0.00081 0.00133 0.00214 2.76937 D19 -1.49962 0.00016 0.00106 0.00147 0.00252 -1.49709 D20 -2.98026 0.00016 0.00107 0.00162 0.00269 -2.97757 D21 -0.82353 0.00013 0.00117 0.00172 0.00289 -0.82063 D22 1.19282 0.00011 0.00142 0.00186 0.00328 1.19609 D23 -1.23122 -0.00024 -0.00009 -0.00125 -0.00134 -1.23256 D24 0.92552 -0.00027 0.00001 -0.00115 -0.00114 0.92438 D25 2.94186 -0.00029 0.00025 -0.00101 -0.00075 2.94110 D26 0.17870 0.00045 0.00085 0.00443 0.00528 0.18398 D27 2.21503 0.00025 -0.00001 0.00285 0.00284 2.21787 D28 0.00138 -0.00004 -0.00061 -0.00186 -0.00247 -0.00108 D29 2.15878 -0.00007 -0.00047 -0.00188 -0.00235 2.15644 D30 -2.09182 -0.00003 -0.00044 -0.00174 -0.00218 -2.09399 D31 -2.15596 -0.00001 -0.00060 -0.00186 -0.00246 -2.15842 D32 0.00144 -0.00003 -0.00046 -0.00188 -0.00234 -0.00090 D33 2.03402 0.00000 -0.00043 -0.00174 -0.00217 2.03185 D34 2.09546 0.00000 -0.00102 -0.00242 -0.00344 2.09202 D35 -2.03033 -0.00002 -0.00088 -0.00244 -0.00332 -2.03365 D36 0.00226 0.00001 -0.00085 -0.00230 -0.00315 -0.00089 D37 -0.61148 -0.00006 0.00012 0.00129 0.00141 -0.61007 D38 2.96564 -0.00005 -0.00022 0.00121 0.00099 2.96664 D39 -2.76845 0.00000 -0.00024 0.00116 0.00091 -2.76753 D40 0.80868 0.00001 -0.00059 0.00109 0.00050 0.80918 D41 1.49796 -0.00003 -0.00020 0.00140 0.00120 1.49916 D42 -1.20810 -0.00002 -0.00054 0.00133 0.00079 -1.20732 D43 -0.01659 0.00002 -0.00003 0.00037 0.00034 -0.01625 D44 -2.61235 -0.00011 -0.00053 0.00080 0.00027 -2.61208 D45 3.13207 0.00005 -0.00059 0.00045 -0.00015 3.13193 D46 0.53632 -0.00007 -0.00109 0.00087 -0.00022 0.53610 D47 0.02287 -0.00003 0.00023 -0.00041 -0.00018 0.02269 D48 -3.12432 -0.00005 0.00068 -0.00047 0.00021 -3.12411 D49 0.00394 0.00000 -0.00018 -0.00018 -0.00036 0.00358 D50 -2.56858 -0.00001 0.00009 -0.00138 -0.00129 -2.56987 D51 2.56933 0.00005 -0.00025 -0.00103 -0.00128 2.56804 D52 -0.00320 0.00003 0.00002 -0.00223 -0.00221 -0.00541 D53 -2.33518 -0.00036 -0.00013 -0.00077 -0.00090 -2.33608 D54 -1.81084 0.00042 -0.00004 -0.00030 -0.00034 -1.81118 D55 1.45352 -0.00046 -0.00021 -0.00011 -0.00031 1.45320 D56 1.97786 0.00032 -0.00011 0.00036 0.00024 1.97810 D57 0.00992 -0.00002 0.00033 -0.00006 0.00026 0.01018 D58 -3.13864 0.00000 0.00052 -0.00098 -0.00046 -3.13910 D59 2.61459 0.00000 -0.00029 0.00099 0.00070 2.61529 D60 -0.53397 0.00002 -0.00010 0.00007 -0.00003 -0.53400 D61 -0.02036 0.00003 -0.00034 0.00029 -0.00005 -0.02042 D62 3.12672 0.00002 -0.00050 0.00102 0.00052 3.12724 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.009480 0.001800 NO RMS Displacement 0.002668 0.001200 NO Predicted change in Energy=-2.210345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450486 0.090906 -0.235765 2 6 0 0.434344 1.474387 -0.227114 3 6 0 -0.747806 2.117913 0.191440 4 6 0 -2.061522 1.514848 -0.175569 5 6 0 -2.044060 -0.007541 -0.186311 6 6 0 -0.716895 -0.584750 0.170806 7 1 0 -0.750477 3.205545 0.369710 8 1 0 -2.862744 1.884847 0.520600 9 1 0 -2.835679 -0.406219 0.505014 10 1 0 -0.693537 -1.672583 0.344781 11 1 0 1.381439 -0.465714 -0.414515 12 1 0 1.351697 2.055050 -0.399610 13 1 0 -2.308045 -0.374147 -1.217481 14 1 0 -2.333056 1.889924 -1.201597 15 6 0 -1.888352 1.892416 2.752124 16 6 0 -0.564669 1.477813 2.214593 17 6 0 -0.552666 0.051727 2.212693 18 6 0 -1.869342 -0.388312 2.743656 19 1 0 0.315169 2.104351 2.386394 20 1 0 0.336352 -0.562656 2.377640 21 8 0 -2.652389 0.744787 3.041961 22 8 0 -2.392230 -1.470522 2.958706 23 8 0 -2.426809 2.964639 2.977942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383602 0.000000 3 C 2.393150 1.409536 0.000000 4 C 2.888152 2.496726 1.491387 0.000000 5 C 2.496978 2.887951 2.518040 1.522527 0.000000 6 C 1.408754 2.392433 2.702919 2.517203 1.490661 7 H 3.392622 2.181033 1.102148 2.207855 3.508053 8 H 3.842890 3.405634 2.153051 1.124057 2.179701 9 H 3.405109 3.842621 3.290712 2.180140 1.124070 10 H 2.180760 3.391548 3.793984 3.507401 2.208695 11 H 1.099296 2.167049 3.402352 3.979159 3.463531 12 H 2.167231 1.099301 2.182019 3.462958 3.978812 13 H 2.964714 3.452332 3.260333 2.171326 1.125788 14 H 3.452159 2.963240 2.122628 1.125676 2.171335 15 C 4.200367 3.800727 2.812259 2.957014 3.502639 16 C 2.993043 2.638177 2.129887 2.820428 3.187352 17 C 2.646279 2.991790 2.897010 3.181378 2.825419 18 C 3.806337 4.195485 3.748708 3.490104 2.959767 19 H 3.308774 2.691001 2.438836 3.543985 4.079811 20 H 2.696303 3.308155 3.624958 4.072431 3.542366 21 O 4.560579 4.554897 3.693018 3.360746 3.370134 22 O 4.552333 5.177979 4.820660 4.341139 3.486068 23 O 5.183153 4.547464 3.361635 3.489979 4.358078 6 7 8 9 10 6 C 0.000000 7 H 3.795658 0.000000 8 H 3.290278 2.495733 0.000000 9 H 2.152398 4.172675 2.291279 0.000000 10 H 1.101904 4.878523 4.170333 2.493617 0.000000 11 H 2.181691 4.317200 4.940918 4.316614 2.517655 12 H 3.401910 2.516869 4.317091 4.940679 4.316520 13 H 2.122134 4.214189 2.903733 1.801780 2.594847 14 H 3.258754 2.589290 1.801820 2.904724 4.215538 15 C 3.764554 2.948723 2.434995 3.351217 4.464538 16 C 2.907646 2.534399 2.883824 3.410238 3.665760 17 C 2.145082 3.658180 3.399996 2.887566 2.546014 18 C 2.826001 4.450088 3.331078 2.438370 2.964199 19 H 3.633903 2.532833 3.691680 4.446392 4.410317 20 H 2.445390 4.405941 4.435435 3.686866 2.534783 21 O 3.709089 4.100430 2.775112 2.791865 4.117713 22 O 3.371013 5.591409 4.174237 2.711088 3.123939 23 O 4.837559 3.109823 2.719287 4.200623 5.607281 11 12 13 14 15 11 H 0.000000 12 H 2.520984 0.000000 13 H 3.776960 4.468067 0.000000 14 H 4.468333 3.774633 2.264265 0.000000 15 C 5.126394 4.523030 4.590339 3.978653 0.000000 16 C 3.804845 3.292374 4.271797 3.868771 1.487606 17 C 3.303139 3.803160 3.876702 4.266865 2.337344 18 C 4.532947 5.121058 3.985382 4.579346 2.280822 19 H 3.948070 2.972985 5.100207 4.464611 2.243698 20 H 2.982907 3.949231 4.466907 5.094293 3.334205 21 O 5.448331 5.440028 4.417401 4.406937 1.408832 22 O 5.160314 6.142063 4.318526 5.348292 3.406746 23 O 6.146449 5.149012 5.363131 4.316520 1.220899 16 17 18 19 20 16 C 0.000000 17 C 1.426137 0.000000 18 C 2.337627 1.486335 0.000000 19 H 1.093700 2.235302 3.333630 0.000000 20 H 2.236501 1.093173 2.242643 2.667105 0.000000 21 O 2.362295 2.361537 1.409277 3.329351 3.329160 22 O 3.547726 2.501555 1.220999 4.520760 2.933772 23 O 2.502183 3.547263 3.407043 2.934019 4.520756 21 22 23 21 O 0.000000 22 O 2.232087 0.000000 23 O 2.232203 4.435338 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 -2.327849 -0.676587 -0.667117 2 6 0 -2.315602 0.706950 -0.661736 3 6 0 -1.343520 1.355189 0.126703 4 6 0 -0.969830 0.756763 1.440657 5 6 0 -0.984193 -0.765688 1.435631 6 6 0 -1.370307 -1.347585 0.118672 7 1 0 -1.192826 2.442952 0.032942 8 1 0 0.041107 1.130256 1.760056 9 1 0 0.019576 -1.160905 1.751519 10 1 0 -1.231267 -2.435371 0.011043 11 1 0 -2.964530 -1.236808 -1.366575 12 1 0 -2.942774 1.284060 -1.356042 13 1 0 -1.725318 -1.132058 2.199769 14 1 0 -1.704535 1.132101 2.206475 15 6 0 1.436699 1.135815 -0.235311 16 6 0 0.288695 0.715884 -1.083082 17 6 0 0.284475 -0.710238 -1.088334 18 6 0 1.425416 -1.144973 -0.240718 19 1 0 -0.025282 1.339259 -1.925105 20 1 0 -0.036951 -1.327814 -1.931134 21 8 0 2.085466 -0.008743 0.268572 22 8 0 1.884420 -2.225068 0.096251 23 8 0 1.907477 2.210205 0.103285 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239354 0.8761621 0.6721759 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2303861146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000858 -0.000154 -0.000680 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512713125757E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039547 0.000032601 -0.000004807 2 6 0.000149138 0.000059595 -0.000007201 3 6 0.000966082 -0.004244962 0.013018126 4 6 0.000112801 0.000035011 0.000021401 5 6 0.000082199 -0.000020644 -0.000072318 6 6 0.000974534 0.004261571 0.013619710 7 1 0.000108150 0.000022394 0.000054738 8 1 -0.000024501 -0.000014993 0.000000459 9 1 -0.000034336 0.000040031 0.000032096 10 1 0.000046936 -0.000040676 -0.000018997 11 1 -0.000034230 -0.000001024 -0.000025536 12 1 -0.000031316 -0.000026547 -0.000054652 13 1 -0.000017398 -0.000004636 0.000034593 14 1 -0.000013924 -0.000008900 0.000015881 15 6 0.000049751 -0.000013411 -0.000016259 16 6 -0.001129241 0.003949138 -0.013091636 17 6 -0.000887698 -0.004038278 -0.013567931 18 6 -0.000122470 -0.000115144 -0.000028411 19 1 -0.000188884 0.000054323 0.000064699 20 1 -0.000028312 -0.000052246 -0.000016636 21 8 -0.000023339 0.000058274 0.000045252 22 8 0.000022203 0.000015942 0.000016726 23 8 -0.000015692 0.000052582 -0.000019297 ------------------------------------------------------------------- Cartesian Forces: Max 0.013619710 RMS 0.003367911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014022824 RMS 0.001606966 Search for a local minimum. Step number 16 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 9 10 11 12 13 14 15 16 DE= -2.87D-06 DEPred=-2.21D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.5228D+00 4.9868D-02 Trust test= 1.30D+00 RLast= 1.66D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00488 0.00769 0.01089 0.01289 0.01374 Eigenvalues --- 0.01592 0.01758 0.02252 0.02633 0.02841 Eigenvalues --- 0.03235 0.03552 0.03773 0.03971 0.04415 Eigenvalues --- 0.04944 0.05398 0.05757 0.08185 0.08400 Eigenvalues --- 0.08817 0.09017 0.09861 0.10808 0.11771 Eigenvalues --- 0.12637 0.14346 0.14716 0.15760 0.16011 Eigenvalues --- 0.18497 0.19335 0.21221 0.22919 0.24884 Eigenvalues --- 0.25031 0.25439 0.28700 0.30864 0.31009 Eigenvalues --- 0.31012 0.31073 0.31546 0.31992 0.32981 Eigenvalues --- 0.33586 0.33688 0.33746 0.33827 0.35025 Eigenvalues --- 0.36267 0.37806 0.41529 0.43276 0.47609 Eigenvalues --- 0.49636 0.57443 0.61037 0.70694 0.97368 Eigenvalues --- 1.033071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.11560304D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49831 -0.48853 -0.03446 0.01606 0.00862 Iteration 1 RMS(Cart)= 0.00246259 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61463 0.00009 -0.00011 0.00009 -0.00002 2.61461 R2 2.66216 0.00000 -0.00002 0.00009 0.00007 2.66223 R3 2.07737 -0.00002 -0.00001 -0.00002 -0.00003 2.07734 R4 2.66364 0.00050 0.00001 0.00005 0.00006 2.66370 R5 2.07738 -0.00003 0.00007 -0.00011 -0.00005 2.07733 R6 5.08525 -0.00092 0.00282 0.00420 0.00702 5.09228 R7 2.81831 0.00002 0.00022 -0.00008 0.00013 2.81845 R8 2.08276 0.00003 -0.00004 0.00004 0.00001 2.08276 R9 4.02490 -0.01021 0.00000 0.00000 0.00000 4.02490 R10 4.60873 -0.00253 -0.00084 0.00061 -0.00022 4.60851 R11 2.87716 -0.00020 -0.00003 -0.00010 -0.00013 2.87703 R12 2.12416 0.00001 -0.00013 0.00003 -0.00010 2.12406 R13 2.12722 -0.00001 0.00000 -0.00001 -0.00001 2.12721 R14 2.81694 -0.00028 0.00001 0.00018 0.00020 2.81714 R15 2.12418 0.00003 -0.00008 0.00010 0.00002 2.12421 R16 2.12743 -0.00003 0.00004 -0.00004 -0.00001 2.12742 R17 2.08230 0.00004 -0.00001 0.00012 0.00011 2.08240 R18 4.05362 -0.01402 0.00000 0.00000 0.00000 4.05362 R19 2.81117 -0.00003 0.00014 -0.00006 0.00008 2.81125 R20 2.66231 0.00000 0.00007 -0.00005 0.00002 2.66233 R21 2.30716 0.00005 0.00001 -0.00001 0.00000 2.30717 R22 2.69501 -0.00003 0.00031 -0.00028 0.00003 2.69504 R23 2.06679 0.00017 0.00011 -0.00036 -0.00025 2.06654 R24 2.80877 0.00013 -0.00012 0.00032 0.00020 2.80897 R25 2.06580 0.00000 0.00008 -0.00010 -0.00002 2.06578 R26 2.66315 0.00007 -0.00004 0.00004 0.00000 2.66315 R27 2.30735 -0.00002 0.00004 -0.00002 0.00002 2.30737 A1 2.05793 0.00033 -0.00005 0.00008 0.00003 2.05796 A2 2.11437 -0.00014 -0.00011 0.00007 -0.00004 2.11433 A3 2.10116 -0.00020 0.00018 -0.00010 0.00008 2.10123 A4 2.05800 -0.00050 0.00003 -0.00017 -0.00013 2.05786 A5 2.11466 -0.00024 0.00004 0.00004 0.00008 2.11475 A6 1.81385 0.00002 0.00072 0.00041 0.00113 1.81498 A7 2.10053 0.00068 0.00002 0.00019 0.00021 2.10074 A8 1.63654 0.00044 0.00100 0.00105 0.00205 1.63859 A9 2.07268 -0.00010 -0.00018 -0.00024 -0.00042 2.07226 A10 2.09509 0.00001 0.00045 -0.00042 0.00004 2.09513 A11 2.02273 0.00004 -0.00017 0.00044 0.00026 2.02300 A12 2.21825 -0.00011 -0.00049 -0.00024 -0.00073 2.21752 A13 1.43132 -0.00021 -0.00108 -0.00104 -0.00212 1.42919 A14 1.97791 0.00024 -0.00007 -0.00006 -0.00012 1.97779 A15 1.92023 -0.00006 -0.00004 0.00023 0.00019 1.92042 A16 1.87764 -0.00005 -0.00033 0.00020 -0.00012 1.87751 A17 1.91950 -0.00012 0.00014 -0.00020 -0.00006 1.91944 A18 1.90658 -0.00004 -0.00001 -0.00006 -0.00007 1.90651 A19 1.85761 0.00003 0.00033 -0.00012 0.00021 1.85782 A20 1.97763 -0.00015 -0.00002 0.00006 0.00004 1.97767 A21 1.92008 -0.00003 0.00023 -0.00046 -0.00023 1.91985 A22 1.90645 0.00008 0.00001 0.00000 0.00001 1.90646 A23 1.92019 0.00008 -0.00010 0.00024 0.00014 1.92033 A24 1.87770 0.00004 -0.00010 0.00025 0.00015 1.87785 A25 1.85740 -0.00002 -0.00003 -0.00008 -0.00011 1.85729 A26 2.07478 0.00001 0.00012 -0.00022 -0.00010 2.07468 A27 2.09611 -0.00007 0.00024 -0.00025 -0.00001 2.09610 A28 2.02525 0.00004 -0.00031 0.00023 -0.00008 2.02516 A29 1.90696 0.00001 -0.00005 0.00016 0.00011 1.90707 A30 2.35186 -0.00002 0.00000 -0.00009 -0.00009 2.35176 A31 2.02435 0.00002 0.00005 -0.00006 -0.00001 2.02434 A32 1.86154 0.00006 -0.00008 0.00006 -0.00003 1.86151 A33 2.09370 -0.00012 -0.00059 -0.00098 -0.00156 2.09213 A34 2.17278 0.00010 0.00050 0.00073 0.00124 2.17402 A35 1.86305 -0.00005 0.00002 -0.00007 -0.00005 1.86301 A36 2.17565 0.00007 -0.00021 0.00022 0.00001 2.17566 A37 2.09454 -0.00002 0.00036 -0.00002 0.00034 2.09488 A38 1.90688 -0.00001 0.00002 0.00003 0.00006 1.90694 A39 2.35278 0.00000 -0.00013 0.00001 -0.00011 2.35266 A40 2.02351 0.00001 0.00009 -0.00004 0.00006 2.02356 A41 1.31704 -0.00329 -0.00061 -0.00113 -0.00174 1.31530 A42 1.06007 -0.00385 0.00036 -0.00028 0.00009 1.06016 A43 1.88607 -0.00001 0.00009 -0.00016 -0.00007 1.88600 D1 0.00300 0.00018 -0.00051 -0.00027 -0.00077 0.00222 D2 2.99365 -0.00013 0.00018 0.00024 0.00042 2.99407 D3 1.19176 -0.00060 -0.00156 -0.00136 -0.00291 1.18885 D4 -2.98969 0.00030 -0.00066 -0.00060 -0.00126 -2.99095 D5 0.00096 -0.00002 0.00003 -0.00009 -0.00007 0.00089 D6 -1.80093 -0.00049 -0.00171 -0.00169 -0.00340 -1.80432 D7 0.63683 0.00005 0.00027 0.00030 0.00056 0.63739 D8 -2.95786 0.00004 0.00029 -0.00024 0.00005 -2.95781 D9 -2.65249 -0.00006 0.00040 0.00064 0.00103 -2.65146 D10 0.03600 -0.00007 0.00042 0.00010 0.00052 0.03652 D11 -0.64119 -0.00019 -0.00004 -0.00059 -0.00064 -0.64183 D12 2.96775 -0.00008 -0.00024 -0.00018 -0.00042 2.96733 D13 2.65007 0.00020 -0.00073 -0.00108 -0.00181 2.64826 D14 -0.02418 0.00032 -0.00092 -0.00067 -0.00159 -0.02577 D15 -1.00459 -0.00127 0.00199 0.00155 0.00355 -1.00105 D16 3.12471 -0.00118 0.00143 0.00105 0.00248 3.12720 D17 0.61243 0.00024 0.00094 0.00132 0.00226 0.61469 D18 2.76937 0.00021 0.00104 0.00120 0.00224 2.77160 D19 -1.49709 0.00018 0.00122 0.00130 0.00252 -1.49458 D20 -2.97757 0.00012 0.00129 0.00072 0.00201 -2.97556 D21 -0.82063 0.00009 0.00139 0.00059 0.00198 -0.81865 D22 1.19609 0.00006 0.00157 0.00069 0.00226 1.19835 D23 -1.23256 -0.00020 -0.00068 -0.00052 -0.00120 -1.23376 D24 0.92438 -0.00024 -0.00059 -0.00064 -0.00122 0.92315 D25 2.94110 -0.00026 -0.00040 -0.00054 -0.00094 2.94016 D26 0.18398 0.00040 0.00263 0.00240 0.00503 0.18901 D27 2.21787 0.00027 0.00146 0.00209 0.00356 2.22143 D28 -0.00108 -0.00001 -0.00120 -0.00112 -0.00232 -0.00340 D29 2.15644 -0.00004 -0.00116 -0.00111 -0.00227 2.15416 D30 -2.09399 -0.00003 -0.00106 -0.00147 -0.00253 -2.09653 D31 -2.15842 -0.00001 -0.00119 -0.00123 -0.00242 -2.16085 D32 -0.00090 -0.00003 -0.00116 -0.00123 -0.00238 -0.00328 D33 2.03185 -0.00003 -0.00106 -0.00158 -0.00264 2.02921 D34 2.09202 0.00004 -0.00166 -0.00094 -0.00260 2.08941 D35 -2.03365 0.00002 -0.00163 -0.00094 -0.00256 -2.03621 D36 -0.00089 0.00003 -0.00153 -0.00129 -0.00282 -0.00372 D37 -0.61007 -0.00008 0.00067 0.00045 0.00112 -0.60895 D38 2.96664 -0.00004 0.00051 0.00109 0.00159 2.96823 D39 -2.76753 0.00001 0.00045 0.00083 0.00128 -2.76625 D40 0.80918 0.00004 0.00029 0.00147 0.00175 0.81093 D41 1.49916 -0.00004 0.00059 0.00066 0.00125 1.50041 D42 -1.20732 0.00000 0.00043 0.00130 0.00173 -1.20559 D43 -0.01625 0.00004 0.00013 0.00132 0.00144 -0.01480 D44 -2.61208 -0.00008 0.00020 0.00131 0.00151 -2.61057 D45 3.13193 0.00006 0.00016 0.00169 0.00186 3.13378 D46 0.53610 -0.00006 0.00023 0.00169 0.00192 0.53802 D47 0.02269 -0.00004 -0.00016 -0.00077 -0.00093 0.02176 D48 -3.12411 -0.00005 -0.00018 -0.00107 -0.00126 -3.12536 D49 0.00358 -0.00003 -0.00005 -0.00129 -0.00134 0.00224 D50 -2.56987 -0.00001 -0.00048 -0.00149 -0.00197 -2.57184 D51 2.56804 0.00001 -0.00057 -0.00198 -0.00255 2.56549 D52 -0.00541 0.00003 -0.00100 -0.00218 -0.00318 -0.00859 D53 -2.33608 -0.00043 -0.00053 -0.00015 -0.00068 -2.33676 D54 -1.81118 0.00036 -0.00026 -0.00001 -0.00027 -1.81145 D55 1.45320 -0.00054 -0.00017 0.00022 0.00005 1.45326 D56 1.97810 0.00025 0.00011 0.00036 0.00046 1.97856 D57 0.01018 0.00000 -0.00005 0.00087 0.00083 0.01101 D58 -3.13910 0.00001 0.00011 0.00126 0.00137 -3.13774 D59 2.61529 0.00002 0.00015 0.00115 0.00130 2.61659 D60 -0.53400 0.00003 0.00030 0.00154 0.00184 -0.53215 D61 -0.02042 0.00002 0.00012 -0.00005 0.00008 -0.02034 D62 3.12724 0.00001 0.00000 -0.00035 -0.00034 3.12690 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.009065 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-1.118229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449920 0.090142 -0.236450 2 6 0 0.435218 1.473627 -0.227520 3 6 0 -0.746222 2.118144 0.191617 4 6 0 -2.060391 1.516315 -0.176092 5 6 0 -2.044719 -0.006038 -0.184915 6 6 0 -0.717715 -0.584434 0.171314 7 1 0 -0.747778 3.205672 0.370546 8 1 0 -2.861976 1.888046 0.518644 9 1 0 -2.836052 -0.402674 0.507929 10 1 0 -0.695234 -1.672373 0.345099 11 1 0 1.380018 -0.467358 -0.416805 12 1 0 1.352834 2.053442 -0.401316 13 1 0 -2.310630 -0.373656 -1.215225 14 1 0 -2.330082 1.890356 -1.202978 15 6 0 -1.890727 1.890630 2.751009 16 6 0 -0.565730 1.478082 2.215020 17 6 0 -0.551573 0.052000 2.213060 18 6 0 -1.867619 -0.390013 2.744244 19 1 0 0.311877 2.106964 2.388808 20 1 0 0.338486 -0.561048 2.377293 21 8 0 -2.652754 0.741865 3.041694 22 8 0 -2.388338 -1.473061 2.960402 23 8 0 -2.431606 2.962078 2.974721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383592 0.000000 3 C 2.393071 1.409567 0.000000 4 C 2.887780 2.496504 1.491458 0.000000 5 C 2.497024 2.888133 2.517939 1.522459 0.000000 6 C 1.408792 2.392475 2.702804 2.517263 1.490765 7 H 3.392558 2.181087 1.102151 2.208097 3.507944 8 H 3.843343 3.405877 2.153209 1.124002 2.179555 9 H 3.405081 3.842213 3.289675 2.179921 1.124082 10 H 2.180834 3.391627 3.793965 3.507567 2.208778 11 H 1.099280 2.167002 3.402336 3.978607 3.463439 12 H 2.167252 1.099276 2.182153 3.462562 3.978901 13 H 2.965425 3.453650 3.261233 2.171269 1.125785 14 H 3.450125 2.961768 2.122592 1.125671 2.171219 15 C 4.200630 3.802045 2.812853 2.955811 3.498673 16 C 2.994600 2.639682 2.129887 2.820087 3.185861 17 C 2.646610 2.991858 2.897080 3.182577 2.825445 18 C 3.806058 4.196141 3.750239 3.492794 2.959523 19 H 3.313397 2.694717 2.438718 3.543336 4.079506 20 H 2.695945 3.306707 3.623788 4.073060 3.542966 21 O 4.560434 4.556184 3.694854 3.362263 3.367502 22 O 4.551832 5.178638 4.822807 4.345286 3.487585 23 O 5.182936 4.548463 3.361311 3.486495 4.352320 6 7 8 9 10 6 C 0.000000 7 H 3.795458 0.000000 8 H 3.291147 2.495577 0.000000 9 H 2.152602 4.171322 2.290892 0.000000 10 H 1.101961 4.878394 4.171508 2.494343 0.000000 11 H 2.181760 4.317243 4.941408 4.316776 2.517782 12 H 3.401980 2.517137 4.317211 4.940243 4.316643 13 H 2.122333 4.215302 2.902685 1.801713 2.594376 14 H 3.257759 2.590313 1.801916 2.905374 4.214536 15 C 3.762542 2.949961 2.434499 3.344293 4.462353 16 C 2.907542 2.533731 2.884182 3.406723 3.665889 17 C 2.145082 3.657732 3.402951 2.886702 2.546248 18 C 2.824898 4.451679 3.336405 2.437033 2.962234 19 H 3.636063 2.530495 3.690363 4.443585 4.412981 20 H 2.445904 4.403996 4.437972 3.687451 2.536420 21 O 3.707091 4.102963 2.779080 2.786312 4.114857 22 O 3.370408 5.593687 4.181334 2.713079 3.121880 23 O 4.834693 3.110681 2.714972 4.191682 5.604287 11 12 13 14 15 11 H 0.000000 12 H 2.520994 0.000000 13 H 3.777186 4.469253 0.000000 14 H 4.465616 3.772683 2.264129 0.000000 15 C 5.127663 4.525964 4.586319 3.978322 0.000000 16 C 3.807516 3.295018 4.270854 3.868543 1.487648 17 C 3.304083 3.803616 3.876675 4.267548 2.337366 18 C 4.532699 5.122142 3.984210 4.581978 2.280770 19 H 3.954684 2.978463 5.100987 4.464056 2.242644 20 H 2.983379 3.947800 4.467563 5.094014 3.334633 21 O 5.448549 5.442360 4.413932 4.409125 1.408845 22 O 5.159212 6.142779 4.318633 5.352541 3.406740 23 O 6.147516 5.152206 5.356996 4.314170 1.220901 16 17 18 19 20 16 C 0.000000 17 C 1.426153 0.000000 18 C 2.337685 1.486442 0.000000 19 H 1.093567 2.235913 3.333382 0.000000 20 H 2.236513 1.093163 2.242946 2.668170 0.000000 21 O 2.362429 2.361675 1.409277 3.328482 3.329644 22 O 3.547779 2.501607 1.221009 4.520449 2.933829 23 O 2.502176 3.547281 3.407010 2.932782 4.521366 21 22 23 21 O 0.000000 22 O 2.232134 0.000000 23 O 2.232205 4.435373 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 -2.326899 -0.683081 -0.663981 2 6 0 -2.317970 0.700482 -0.663431 3 6 0 -1.346852 1.353641 0.122184 4 6 0 -0.971931 0.760495 1.438261 5 6 0 -0.980637 -0.761939 1.437564 6 6 0 -1.366622 -1.349090 0.122783 7 1 0 -1.198410 2.441361 0.024369 8 1 0 0.037299 1.138567 1.757475 9 1 0 0.025161 -1.152290 1.753091 10 1 0 -1.225112 -2.436957 0.018675 11 1 0 -2.963566 -1.247212 -1.360278 12 1 0 -2.947755 1.273732 -1.358530 13 1 0 -1.719050 -1.128900 2.204035 14 1 0 -1.708860 1.135205 2.202240 15 6 0 1.434674 1.137012 -0.236047 16 6 0 0.287896 0.714686 -1.084362 17 6 0 0.285392 -0.711460 -1.087859 18 6 0 1.427329 -1.143743 -0.240143 19 1 0 -0.024742 1.337682 -1.926990 20 1 0 -0.036185 -1.330462 -1.929542 21 8 0 2.085587 -0.006116 0.268347 22 8 0 1.888438 -2.222911 0.096961 23 8 0 1.902842 2.212435 0.102896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240394 0.8761975 0.6721686 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2337086786 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000929 -0.000087 -0.000857 Ang= 0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512727062949E-01 A.U. after 12 cycles NFock= 11 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044394 0.000071284 0.000007418 2 6 0.000120088 0.000014892 -0.000019883 3 6 0.000897515 -0.004236601 0.013100723 4 6 0.000182192 0.000076732 0.000009770 5 6 0.000109652 -0.000084728 -0.000054595 6 6 0.000927152 0.004256300 0.013618407 7 1 0.000093103 0.000017219 0.000017262 8 1 -0.000039870 0.000011924 0.000004877 9 1 -0.000021529 0.000013855 0.000027047 10 1 0.000047980 0.000001424 -0.000010908 11 1 -0.000022957 -0.000013760 0.000001330 12 1 -0.000020795 -0.000019746 -0.000017735 13 1 0.000000388 -0.000009067 0.000035928 14 1 -0.000026960 0.000008368 0.000018828 15 6 -0.000004447 -0.000045068 -0.000021657 16 6 -0.001233223 0.003976466 -0.013160420 17 6 -0.000960431 -0.004016832 -0.013604746 18 6 -0.000041512 -0.000122987 0.000018796 19 1 -0.000024429 0.000009043 0.000015710 20 1 -0.000047293 -0.000058053 0.000001438 21 8 0.000010283 0.000046893 0.000009709 22 8 0.000025347 0.000045104 -0.000010817 23 8 -0.000014649 0.000057337 0.000013518 ------------------------------------------------------------------- Cartesian Forces: Max 0.013618407 RMS 0.003378607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014069589 RMS 0.001610997 Search for a local minimum. Step number 17 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 9 10 11 12 13 14 15 16 17 DE= -1.39D-06 DEPred=-1.12D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 1.5228D+00 5.2216D-02 Trust test= 1.25D+00 RLast= 1.74D-02 DXMaxT set to 9.05D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00402 0.00771 0.01088 0.01242 0.01360 Eigenvalues --- 0.01662 0.01754 0.02255 0.02643 0.02852 Eigenvalues --- 0.03200 0.03554 0.03770 0.03972 0.04404 Eigenvalues --- 0.04946 0.05365 0.05746 0.08142 0.08386 Eigenvalues --- 0.08779 0.09008 0.09871 0.10945 0.11721 Eigenvalues --- 0.12677 0.14325 0.14793 0.15770 0.16060 Eigenvalues --- 0.18578 0.19801 0.20927 0.22782 0.24914 Eigenvalues --- 0.25021 0.25575 0.29106 0.30957 0.31007 Eigenvalues --- 0.31013 0.31074 0.31203 0.31830 0.33159 Eigenvalues --- 0.33566 0.33712 0.33753 0.34032 0.35236 Eigenvalues --- 0.36202 0.37744 0.41379 0.43192 0.47667 Eigenvalues --- 0.49370 0.57933 0.60949 0.70673 0.97407 Eigenvalues --- 1.033871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.10432156D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33522 -0.30723 -0.13225 0.09669 0.00756 Iteration 1 RMS(Cart)= 0.00129802 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000064 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61461 0.00006 0.00006 -0.00023 -0.00017 2.61444 R2 2.66223 0.00000 0.00001 0.00008 0.00009 2.66232 R3 2.07734 -0.00001 -0.00002 -0.00001 -0.00003 2.07731 R4 2.66370 0.00052 0.00000 0.00012 0.00013 2.66382 R5 2.07733 -0.00002 -0.00003 -0.00005 -0.00008 2.07725 R6 5.09228 -0.00098 0.00217 0.00054 0.00271 5.09499 R7 2.81845 -0.00002 -0.00005 -0.00025 -0.00029 2.81815 R8 2.08276 0.00002 0.00002 0.00003 0.00006 2.08282 R9 4.02490 -0.01023 0.00000 0.00000 0.00000 4.02490 R10 4.60851 -0.00252 0.00000 -0.00035 -0.00035 4.60816 R11 2.87703 -0.00012 -0.00005 0.00023 0.00018 2.87721 R12 2.12406 0.00004 -0.00001 0.00010 0.00009 2.12415 R13 2.12721 -0.00001 -0.00002 0.00002 -0.00001 2.12720 R14 2.81714 -0.00034 0.00002 -0.00024 -0.00022 2.81692 R15 2.12421 0.00003 0.00004 0.00005 0.00009 2.12430 R16 2.12742 -0.00003 -0.00003 -0.00006 -0.00009 2.12734 R17 2.08240 0.00000 0.00006 -0.00006 0.00000 2.08240 R18 4.05362 -0.01407 0.00000 0.00000 0.00000 4.05362 R19 2.81125 0.00000 0.00007 -0.00003 0.00004 2.81128 R20 2.66233 -0.00002 0.00004 -0.00010 -0.00006 2.66227 R21 2.30717 0.00006 0.00003 0.00001 0.00005 2.30721 R22 2.69504 -0.00006 -0.00003 -0.00019 -0.00022 2.69482 R23 2.06654 0.00026 -0.00005 0.00009 0.00004 2.06658 R24 2.80897 0.00004 0.00020 -0.00013 0.00007 2.80904 R25 2.06578 -0.00001 0.00001 -0.00005 -0.00004 2.06574 R26 2.66315 0.00004 0.00009 -0.00007 0.00002 2.66317 R27 2.30737 -0.00005 0.00002 -0.00009 -0.00007 2.30730 A1 2.05796 0.00034 0.00004 0.00004 0.00008 2.05804 A2 2.11433 -0.00014 -0.00002 0.00010 0.00009 2.11441 A3 2.10123 -0.00021 0.00000 -0.00015 -0.00015 2.10108 A4 2.05786 -0.00050 -0.00008 -0.00006 -0.00014 2.05772 A5 2.11475 -0.00023 0.00001 0.00004 0.00004 2.11479 A6 1.81498 0.00002 0.00022 0.00016 0.00039 1.81536 A7 2.10074 0.00068 0.00012 0.00005 0.00016 2.10090 A8 1.63859 0.00041 0.00071 0.00025 0.00096 1.63955 A9 2.07226 -0.00010 -0.00002 -0.00003 -0.00005 2.07221 A10 2.09513 0.00002 -0.00014 -0.00041 -0.00055 2.09458 A11 2.02300 0.00002 0.00008 0.00049 0.00058 2.02357 A12 2.21752 -0.00008 -0.00045 -0.00002 -0.00048 2.21704 A13 1.42919 -0.00019 -0.00039 -0.00061 -0.00100 1.42820 A14 1.97779 0.00022 -0.00002 -0.00005 -0.00007 1.97771 A15 1.92042 -0.00007 0.00008 0.00001 0.00009 1.92051 A16 1.87751 -0.00005 0.00001 0.00016 0.00017 1.87768 A17 1.91944 -0.00010 -0.00007 -0.00002 -0.00008 1.91935 A18 1.90651 -0.00003 0.00004 0.00005 0.00009 1.90660 A19 1.85782 0.00002 -0.00004 -0.00015 -0.00020 1.85762 A20 1.97767 -0.00015 0.00003 -0.00003 0.00000 1.97766 A21 1.91985 -0.00001 -0.00018 -0.00008 -0.00026 1.91959 A22 1.90646 0.00009 0.00007 0.00015 0.00022 1.90667 A23 1.92033 0.00006 0.00007 -0.00006 0.00000 1.92034 A24 1.87785 0.00004 0.00005 0.00002 0.00007 1.87792 A25 1.85729 -0.00002 -0.00004 0.00002 -0.00001 1.85727 A26 2.07468 0.00003 0.00005 0.00002 0.00007 2.07475 A27 2.09610 -0.00007 -0.00008 -0.00021 -0.00030 2.09580 A28 2.02516 0.00004 0.00000 0.00026 0.00026 2.02542 A29 1.90707 -0.00002 0.00002 -0.00002 0.00000 1.90706 A30 2.35176 0.00000 -0.00004 -0.00001 -0.00005 2.35171 A31 2.02434 0.00002 0.00002 0.00003 0.00005 2.02439 A32 1.86151 0.00005 0.00004 -0.00001 0.00003 1.86154 A33 2.09213 -0.00005 -0.00049 -0.00009 -0.00058 2.09155 A34 2.17402 0.00004 0.00018 -0.00004 0.00014 2.17415 A35 1.86301 -0.00002 -0.00002 0.00005 0.00003 1.86304 A36 2.17566 0.00007 0.00028 0.00034 0.00063 2.17629 A37 2.09488 -0.00005 0.00010 -0.00042 -0.00032 2.09456 A38 1.90694 -0.00002 -0.00002 -0.00002 -0.00004 1.90689 A39 2.35266 0.00000 -0.00002 0.00000 -0.00002 2.35264 A40 2.02356 0.00001 0.00004 0.00003 0.00006 2.02363 A41 1.31530 -0.00330 -0.00057 -0.00009 -0.00065 1.31466 A42 1.06016 -0.00386 0.00000 0.00015 0.00015 1.06031 A43 1.88600 0.00000 -0.00001 0.00000 0.00000 1.88599 D1 0.00222 0.00020 -0.00015 -0.00020 -0.00034 0.00188 D2 2.99407 -0.00014 0.00019 -0.00004 0.00015 2.99422 D3 1.18885 -0.00056 -0.00084 -0.00047 -0.00131 1.18754 D4 -2.99095 0.00031 -0.00036 -0.00012 -0.00048 -2.99143 D5 0.00089 -0.00003 -0.00003 0.00004 0.00002 0.00091 D6 -1.80432 -0.00045 -0.00105 -0.00039 -0.00145 -1.80577 D7 0.63739 0.00004 -0.00008 0.00011 0.00003 0.63742 D8 -2.95781 0.00004 -0.00019 0.00036 0.00017 -2.95764 D9 -2.65146 -0.00007 0.00013 0.00006 0.00018 -2.65127 D10 0.03652 -0.00007 0.00002 0.00030 0.00032 0.03685 D11 -0.64183 -0.00021 -0.00007 -0.00010 -0.00017 -0.64200 D12 2.96733 -0.00007 0.00008 -0.00035 -0.00027 2.96706 D13 2.64826 0.00021 -0.00039 -0.00025 -0.00065 2.64761 D14 -0.02577 0.00034 -0.00024 -0.00050 -0.00074 -0.02651 D15 -1.00105 -0.00128 0.00108 0.00060 0.00168 -0.99937 D16 3.12720 -0.00118 0.00077 0.00043 0.00121 3.12840 D17 0.61469 0.00024 0.00052 0.00047 0.00099 0.61568 D18 2.77160 0.00021 0.00048 0.00042 0.00089 2.77249 D19 -1.49458 0.00017 0.00047 0.00033 0.00080 -1.49378 D20 -2.97556 0.00011 0.00031 0.00048 0.00079 -2.97477 D21 -0.81865 0.00009 0.00027 0.00043 0.00070 -0.81796 D22 1.19835 0.00004 0.00027 0.00034 0.00061 1.19896 D23 -1.23376 -0.00019 -0.00045 0.00004 -0.00041 -1.23417 D24 0.92315 -0.00021 -0.00049 -0.00002 -0.00051 0.92265 D25 2.94016 -0.00025 -0.00049 -0.00011 -0.00060 2.93956 D26 0.18901 0.00040 0.00161 0.00068 0.00229 0.19130 D27 2.22143 0.00026 0.00131 0.00084 0.00215 2.22358 D28 -0.00340 -0.00001 -0.00066 -0.00052 -0.00118 -0.00458 D29 2.15416 -0.00004 -0.00069 -0.00069 -0.00137 2.15279 D30 -2.09653 -0.00002 -0.00079 -0.00062 -0.00141 -2.09794 D31 -2.16085 -0.00001 -0.00070 -0.00048 -0.00118 -2.16202 D32 -0.00328 -0.00004 -0.00072 -0.00065 -0.00137 -0.00466 D33 2.02921 -0.00001 -0.00083 -0.00058 -0.00141 2.02780 D34 2.08941 0.00005 -0.00063 -0.00032 -0.00095 2.08847 D35 -2.03621 0.00001 -0.00065 -0.00049 -0.00114 -2.03735 D36 -0.00372 0.00004 -0.00076 -0.00042 -0.00118 -0.00490 D37 -0.60895 -0.00008 0.00051 0.00029 0.00080 -0.60815 D38 2.96823 -0.00004 0.00063 0.00017 0.00080 2.96903 D39 -2.76625 -0.00001 0.00067 0.00047 0.00114 -2.76511 D40 0.81093 0.00003 0.00079 0.00035 0.00114 0.81207 D41 1.50041 -0.00004 0.00065 0.00047 0.00112 1.50153 D42 -1.20559 0.00000 0.00077 0.00035 0.00112 -1.20447 D43 -0.01480 0.00004 0.00048 -0.00018 0.00031 -0.01450 D44 -2.61057 -0.00005 0.00084 0.00005 0.00088 -2.60969 D45 3.13378 0.00003 0.00041 -0.00053 -0.00012 3.13366 D46 0.53802 -0.00005 0.00076 -0.00031 0.00045 0.53847 D47 0.02176 -0.00003 -0.00048 0.00015 -0.00033 0.02143 D48 -3.12536 -0.00002 -0.00042 0.00043 0.00001 -3.12535 D49 0.00224 -0.00003 -0.00030 0.00014 -0.00016 0.00208 D50 -2.57184 -0.00001 -0.00094 0.00034 -0.00060 -2.57244 D51 2.56549 0.00002 -0.00094 -0.00012 -0.00106 2.56443 D52 -0.00859 0.00004 -0.00158 0.00008 -0.00150 -0.01009 D53 -2.33676 -0.00046 -0.00038 -0.00032 -0.00070 -2.33745 D54 -1.81145 0.00033 -0.00025 -0.00022 -0.00047 -1.81192 D55 1.45326 -0.00055 0.00014 -0.00006 0.00009 1.45335 D56 1.97856 0.00025 0.00027 0.00005 0.00031 1.97888 D57 0.01101 0.00001 0.00002 -0.00005 -0.00004 0.01097 D58 -3.13774 0.00000 0.00029 -0.00047 -0.00018 -3.13792 D59 2.61659 0.00004 0.00070 0.00004 0.00074 2.61733 D60 -0.53215 0.00002 0.00097 -0.00038 0.00059 -0.53156 D61 -0.02034 0.00001 0.00029 -0.00006 0.00023 -0.02011 D62 3.12690 0.00002 0.00007 0.00027 0.00035 3.12724 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004601 0.001800 NO RMS Displacement 0.001298 0.001200 NO Predicted change in Energy=-3.425919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449612 0.089852 -0.236607 2 6 0 0.435711 1.473257 -0.227777 3 6 0 -0.745499 2.118338 0.191365 4 6 0 -2.059764 1.517209 -0.176511 5 6 0 -2.045040 -0.005256 -0.184152 6 6 0 -0.718255 -0.584148 0.171606 7 1 0 -0.745922 3.205886 0.370365 8 1 0 -2.861522 1.889906 0.517587 9 1 0 -2.836126 -0.400598 0.509789 10 1 0 -0.695895 -1.672070 0.345512 11 1 0 1.379242 -0.468270 -0.417352 12 1 0 1.353514 2.052548 -0.402058 13 1 0 -2.312084 -0.373735 -1.213810 14 1 0 -2.328937 1.890719 -1.203722 15 6 0 -1.892114 1.889586 2.750448 16 6 0 -0.566553 1.478225 2.214890 17 6 0 -0.550940 0.052275 2.213260 18 6 0 -1.866604 -0.391015 2.744428 19 1 0 0.310143 2.108175 2.389539 20 1 0 0.339407 -0.560380 2.377255 21 8 0 -2.652898 0.740151 3.041582 22 8 0 -2.386228 -1.474541 2.960610 23 8 0 -2.434041 2.960598 2.973849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383503 0.000000 3 C 2.392949 1.409633 0.000000 4 C 2.887548 2.496388 1.491302 0.000000 5 C 2.497016 2.888257 2.517831 1.522556 0.000000 6 C 1.408839 2.392500 2.702696 2.517248 1.490650 7 H 3.392254 2.180833 1.102180 2.208366 3.508080 8 H 3.843516 3.406010 2.153173 1.124051 2.179614 9 H 3.404955 3.841907 3.288944 2.179847 1.124129 10 H 2.180692 3.391500 3.793865 3.507727 2.208847 11 H 1.099264 2.166960 3.402294 3.978303 3.463304 12 H 2.167162 1.099234 2.182277 3.462358 3.978971 13 H 2.965941 3.454564 3.261768 2.171480 1.125737 14 H 3.449459 2.961422 2.122582 1.125667 2.171369 15 C 4.200622 3.802884 2.813532 2.955310 3.496525 16 C 2.994997 2.640299 2.129887 2.819574 3.184657 17 C 2.646575 2.991877 2.897331 3.183329 2.825461 18 C 3.805608 4.196446 3.751248 3.494355 2.959262 19 H 3.315075 2.696152 2.438535 3.542642 4.078892 20 H 2.695779 3.306229 3.623627 4.073589 3.543242 21 O 4.560152 4.556935 3.696121 3.363294 3.366078 22 O 4.550990 5.178674 4.823846 4.347261 3.487798 23 O 5.183017 4.549513 3.361963 3.485430 4.349779 6 7 8 9 10 6 C 0.000000 7 H 3.795343 0.000000 8 H 3.291540 2.495845 0.000000 9 H 2.152541 4.170745 2.290658 0.000000 10 H 1.101960 4.878275 4.172196 2.494837 0.000000 11 H 2.181695 4.316971 4.941577 4.316653 2.517397 12 H 3.401982 2.516835 4.317259 4.939886 4.316447 13 H 2.122250 4.216178 2.902359 1.801704 2.594076 14 H 3.257421 2.591013 1.801819 2.905769 4.214311 15 C 3.761347 2.951474 2.434218 3.340158 4.460947 16 C 2.907130 2.533626 2.883956 3.404160 3.665468 17 C 2.145082 3.657806 3.404553 2.885997 2.546145 18 C 2.824078 4.453066 3.339354 2.435914 2.960820 19 H 3.636679 2.529290 3.689350 4.441442 4.413661 20 H 2.446243 4.403443 4.439394 3.687407 2.536865 21 O 3.705857 4.105095 2.781368 2.782958 4.113084 22 O 3.369492 5.595209 4.184945 2.713353 3.120093 23 O 4.833395 3.112562 2.713364 4.186992 5.602759 11 12 13 14 15 11 H 0.000000 12 H 2.520996 0.000000 13 H 3.777456 4.470167 0.000000 14 H 4.464728 3.772174 2.264539 0.000000 15 C 5.127984 4.527578 4.584140 3.978225 0.000000 16 C 3.808366 3.296198 4.269967 3.868211 1.487668 17 C 3.304041 3.803672 3.876586 4.268128 2.337313 18 C 4.531924 5.122551 3.983265 4.583443 2.280752 19 H 3.957232 2.980727 5.100988 4.463581 2.242314 20 H 2.983215 3.947200 4.467773 5.094247 3.334861 21 O 5.448180 5.443563 4.411945 4.410370 1.408812 22 O 5.157710 6.142765 4.317761 5.354430 3.406709 23 O 6.148049 5.154307 5.354357 4.313674 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426036 0.000000 18 C 2.337649 1.486478 0.000000 19 H 1.093588 2.235903 3.333185 0.000000 20 H 2.236747 1.093142 2.242763 2.668744 0.000000 21 O 2.362416 2.361678 1.409290 3.328102 3.329655 22 O 3.547695 2.501596 1.220972 4.520220 2.933442 23 O 2.502191 3.547239 3.407041 2.932335 4.521640 21 22 23 21 O 0.000000 22 O 2.232158 0.000000 23 O 2.232234 4.435416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326211 -0.686231 -0.662529 2 6 0 -2.319210 0.697253 -0.664316 3 6 0 -1.348775 1.352945 0.120152 4 6 0 -0.973155 0.762510 1.437071 5 6 0 -0.978788 -0.760035 1.438445 6 6 0 -1.364637 -1.349700 0.124880 7 1 0 -1.202000 2.440705 0.019972 8 1 0 0.035271 1.142981 1.756149 9 1 0 0.028256 -1.147665 1.753519 10 1 0 -1.221853 -2.437529 0.022135 11 1 0 -2.962478 -1.252494 -1.357432 12 1 0 -2.950194 1.268471 -1.359935 13 1 0 -1.715562 -1.127661 2.206104 14 1 0 -1.710907 1.136866 2.200422 15 6 0 1.433767 1.137520 -0.236235 16 6 0 0.287371 0.714149 -1.084581 17 6 0 0.285858 -0.711883 -1.087733 18 6 0 1.428153 -1.143222 -0.239956 19 1 0 -0.024822 1.336859 -1.927612 20 1 0 -0.035553 -1.331863 -1.928732 21 8 0 2.085668 -0.004993 0.268185 22 8 0 1.889874 -2.221985 0.097470 23 8 0 1.901158 2.213414 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241171 0.8762314 0.6721669 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2390369836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000465 -0.000044 -0.000397 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512731380084E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037961 -0.000017608 0.000006613 2 6 0.000051984 0.000051203 -0.000018685 3 6 0.001035732 -0.004178310 0.013148077 4 6 0.000068543 0.000018300 -0.000004685 5 6 0.000026193 -0.000015507 -0.000022798 6 6 0.001054659 0.004234292 0.013636705 7 1 0.000038493 0.000000513 0.000008614 8 1 -0.000020354 0.000003106 -0.000006887 9 1 -0.000015599 0.000006030 -0.000000280 10 1 0.000021411 -0.000006618 -0.000012788 11 1 -0.000004152 -0.000016845 0.000004991 12 1 -0.000004526 0.000001504 -0.000004690 13 1 -0.000004975 0.000005779 0.000010943 14 1 -0.000014775 -0.000001949 0.000009045 15 6 -0.000016391 0.000001148 0.000014438 16 6 -0.001158431 0.004114200 -0.013138923 17 6 -0.001042812 -0.004143192 -0.013644716 18 6 -0.000006059 -0.000044844 0.000011998 19 1 -0.000002706 -0.000008583 -0.000008567 20 1 -0.000016750 -0.000026687 -0.000001609 21 8 -0.000017814 0.000031535 0.000004992 22 8 -0.000007961 -0.000016940 0.000011546 23 8 -0.000001672 0.000009472 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.013644716 RMS 0.003387444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014061255 RMS 0.001610799 Search for a local minimum. Step number 18 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 9 10 11 12 13 14 15 16 17 18 DE= -4.32D-07 DEPred=-3.43D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 8.01D-03 DXMaxT set to 9.05D-01 ITU= 0 1 1 1 1 -1 1 1 1 1 1 1 0 1 1 1 0 0 Eigenvalues --- 0.00403 0.00773 0.01070 0.01333 0.01407 Eigenvalues --- 0.01638 0.01740 0.02243 0.02624 0.02868 Eigenvalues --- 0.03214 0.03568 0.03764 0.03970 0.04402 Eigenvalues --- 0.04959 0.05264 0.05745 0.07893 0.08231 Eigenvalues --- 0.08768 0.09018 0.09679 0.10271 0.11738 Eigenvalues --- 0.11983 0.14269 0.14458 0.15839 0.15852 Eigenvalues --- 0.18706 0.19781 0.20621 0.22842 0.24913 Eigenvalues --- 0.25018 0.25706 0.29059 0.30654 0.31004 Eigenvalues --- 0.31012 0.31076 0.31192 0.31956 0.33202 Eigenvalues --- 0.33569 0.33707 0.33754 0.34153 0.34855 Eigenvalues --- 0.35566 0.37713 0.41553 0.42944 0.45932 Eigenvalues --- 0.49224 0.58103 0.61686 0.71350 0.97555 Eigenvalues --- 1.034891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.08820478D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13592 0.00590 -0.29295 0.12363 0.02751 Iteration 1 RMS(Cart)= 0.00022524 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61444 0.00015 0.00002 0.00005 0.00007 2.61451 R2 2.66232 -0.00001 0.00002 0.00006 0.00008 2.66240 R3 2.07731 0.00000 -0.00001 0.00002 0.00001 2.07731 R4 2.66382 0.00052 0.00002 0.00010 0.00011 2.66394 R5 2.07725 0.00000 -0.00004 0.00003 -0.00002 2.07723 R6 5.09499 -0.00101 0.00042 -0.00047 -0.00005 5.09493 R7 2.81815 0.00007 -0.00012 -0.00005 -0.00017 2.81798 R8 2.08282 0.00000 0.00003 -0.00001 0.00002 2.08284 R9 4.02490 -0.01024 0.00000 0.00000 0.00000 4.02490 R10 4.60816 -0.00251 0.00021 -0.00044 -0.00022 4.60794 R11 2.87721 -0.00016 0.00002 0.00003 0.00005 2.87727 R12 2.12415 0.00001 0.00005 0.00001 0.00006 2.12421 R13 2.12720 -0.00001 -0.00001 -0.00001 -0.00002 2.12719 R14 2.81692 -0.00024 -0.00003 -0.00004 -0.00006 2.81686 R15 2.12430 0.00001 0.00005 -0.00001 0.00004 2.12434 R16 2.12734 -0.00001 -0.00003 -0.00002 -0.00005 2.12728 R17 2.08240 0.00000 0.00003 -0.00002 0.00001 2.08241 R18 4.05362 -0.01406 0.00000 0.00000 0.00000 4.05362 R19 2.81128 0.00002 -0.00003 0.00009 0.00006 2.81134 R20 2.66227 0.00000 -0.00002 0.00002 -0.00001 2.66226 R21 2.30721 0.00001 0.00001 0.00001 0.00002 2.30723 R22 2.69482 0.00002 -0.00014 0.00004 -0.00010 2.69471 R23 2.06658 0.00024 -0.00006 0.00004 -0.00002 2.06656 R24 2.80904 0.00005 0.00010 0.00006 0.00016 2.80920 R25 2.06574 0.00000 -0.00003 0.00003 0.00001 2.06575 R26 2.66317 0.00004 0.00004 0.00006 0.00010 2.66327 R27 2.30730 0.00002 -0.00002 0.00003 0.00001 2.30731 A1 2.05804 0.00033 0.00004 -0.00003 0.00002 2.05806 A2 2.11441 -0.00014 0.00004 0.00010 0.00014 2.11455 A3 2.10108 -0.00020 -0.00008 -0.00006 -0.00014 2.10094 A4 2.05772 -0.00049 -0.00006 -0.00004 -0.00010 2.05762 A5 2.11479 -0.00023 0.00000 0.00008 0.00008 2.11486 A6 1.81536 0.00003 -0.00005 0.00003 -0.00002 1.81534 A7 2.10090 0.00067 0.00006 -0.00004 0.00002 2.10093 A8 1.63955 0.00038 0.00010 -0.00002 0.00009 1.63963 A9 2.07221 -0.00011 0.00002 0.00001 0.00003 2.07224 A10 2.09458 0.00006 -0.00026 -0.00008 -0.00035 2.09423 A11 2.02357 -0.00001 0.00018 0.00016 0.00034 2.02391 A12 2.21704 -0.00005 -0.00006 0.00012 0.00005 2.21710 A13 1.42820 -0.00019 -0.00001 -0.00027 -0.00029 1.42791 A14 1.97771 0.00023 0.00000 0.00000 0.00000 1.97772 A15 1.92051 -0.00007 0.00006 0.00004 0.00010 1.92060 A16 1.87768 -0.00006 0.00013 0.00001 0.00014 1.87782 A17 1.91935 -0.00011 -0.00008 0.00001 -0.00006 1.91929 A18 1.90660 -0.00003 0.00002 -0.00003 -0.00001 1.90659 A19 1.85762 0.00003 -0.00013 -0.00004 -0.00017 1.85745 A20 1.97766 -0.00014 0.00002 -0.00001 0.00000 1.97767 A21 1.91959 0.00000 -0.00017 0.00003 -0.00014 1.91945 A22 1.90667 0.00007 0.00005 -0.00004 0.00002 1.90669 A23 1.92034 0.00006 0.00006 0.00001 0.00007 1.92041 A24 1.87792 0.00004 0.00006 0.00003 0.00009 1.87801 A25 1.85727 -0.00002 -0.00001 -0.00003 -0.00004 1.85724 A26 2.07475 0.00002 -0.00003 0.00003 0.00000 2.07475 A27 2.09580 -0.00005 -0.00014 -0.00011 -0.00025 2.09555 A28 2.02542 0.00002 0.00013 0.00003 0.00017 2.02559 A29 1.90706 0.00000 0.00002 -0.00006 -0.00004 1.90703 A30 2.35171 0.00000 -0.00002 0.00001 -0.00002 2.35170 A31 2.02439 0.00001 0.00000 0.00005 0.00005 2.02445 A32 1.86154 0.00002 0.00005 0.00004 0.00009 1.86163 A33 2.09155 -0.00005 -0.00009 0.00005 -0.00004 2.09151 A34 2.17415 0.00008 -0.00005 0.00008 0.00003 2.17419 A35 1.86304 -0.00001 -0.00002 -0.00002 -0.00003 1.86300 A36 2.17629 0.00003 0.00023 0.00010 0.00032 2.17661 A37 2.09456 -0.00002 -0.00012 -0.00022 -0.00034 2.09423 A38 1.90689 -0.00001 -0.00002 -0.00002 -0.00004 1.90686 A39 2.35264 0.00001 0.00003 0.00000 0.00002 2.35267 A40 2.02363 0.00000 -0.00001 0.00002 0.00002 2.02365 A41 1.31466 -0.00330 -0.00014 0.00023 0.00009 1.31475 A42 1.06031 -0.00387 -0.00009 0.00019 0.00010 1.06040 A43 1.88599 0.00001 -0.00003 0.00005 0.00002 1.88601 D1 0.00188 0.00020 0.00002 0.00003 0.00005 0.00193 D2 2.99422 -0.00013 0.00002 0.00006 0.00008 2.99430 D3 1.18754 -0.00053 -0.00007 0.00003 -0.00004 1.18750 D4 -2.99143 0.00031 -0.00002 -0.00003 -0.00005 -2.99148 D5 0.00091 -0.00003 -0.00002 0.00000 -0.00003 0.00088 D6 -1.80577 -0.00043 -0.00011 -0.00004 -0.00015 -1.80592 D7 0.63742 0.00003 -0.00005 0.00001 -0.00004 0.63738 D8 -2.95764 0.00002 -0.00011 -0.00010 -0.00021 -2.95785 D9 -2.65127 -0.00006 0.00000 0.00008 0.00009 -2.65119 D10 0.03685 -0.00008 -0.00006 -0.00002 -0.00008 0.03677 D11 -0.64200 -0.00021 -0.00006 -0.00006 -0.00011 -0.64211 D12 2.96706 -0.00006 0.00004 -0.00030 -0.00025 2.96681 D13 2.64761 0.00021 -0.00005 -0.00009 -0.00015 2.64747 D14 -0.02651 0.00036 0.00005 -0.00033 -0.00029 -0.02680 D15 -0.99937 -0.00129 0.00007 0.00009 0.00016 -0.99921 D16 3.12840 -0.00118 0.00005 0.00001 0.00005 3.12846 D17 0.61568 0.00024 0.00009 0.00005 0.00014 0.61582 D18 2.77249 0.00021 0.00003 0.00010 0.00013 2.77263 D19 -1.49378 0.00018 -0.00002 0.00008 0.00006 -1.49372 D20 -2.97477 0.00011 -0.00012 0.00022 0.00010 -2.97467 D21 -0.81796 0.00009 -0.00018 0.00027 0.00009 -0.81786 D22 1.19896 0.00005 -0.00023 0.00025 0.00002 1.19898 D23 -1.23417 -0.00018 -0.00002 0.00004 0.00002 -1.23415 D24 0.92265 -0.00021 -0.00008 0.00009 0.00001 0.92266 D25 2.93956 -0.00024 -0.00013 0.00007 -0.00007 2.93950 D26 0.19130 0.00038 0.00016 -0.00005 0.00011 0.19141 D27 2.22358 0.00022 0.00037 -0.00004 0.00033 2.22391 D28 -0.00458 -0.00001 -0.00007 0.00000 -0.00007 -0.00465 D29 2.15279 -0.00003 -0.00012 0.00003 -0.00009 2.15270 D30 -2.09794 -0.00002 -0.00019 -0.00001 -0.00020 -2.09814 D31 -2.16202 -0.00001 -0.00009 -0.00007 -0.00016 -2.16218 D32 -0.00466 -0.00003 -0.00013 -0.00003 -0.00017 -0.00482 D33 2.02780 -0.00002 -0.00021 -0.00007 -0.00028 2.02752 D34 2.08847 0.00004 0.00011 -0.00001 0.00009 2.08856 D35 -2.03735 0.00002 0.00006 0.00002 0.00008 -2.03727 D36 -0.00490 0.00003 -0.00002 -0.00002 -0.00004 -0.00493 D37 -0.60815 -0.00008 0.00008 -0.00003 0.00004 -0.60811 D38 2.96903 -0.00004 0.00020 0.00011 0.00031 2.96934 D39 -2.76511 -0.00002 0.00025 -0.00008 0.00017 -2.76494 D40 0.81207 0.00001 0.00038 0.00006 0.00044 0.81251 D41 1.50153 -0.00005 0.00019 -0.00006 0.00013 1.50166 D42 -1.20447 -0.00002 0.00032 0.00008 0.00040 -1.20408 D43 -0.01450 0.00004 0.00020 0.00005 0.00025 -0.01425 D44 -2.60969 -0.00006 0.00036 -0.00026 0.00010 -2.60958 D45 3.13366 0.00004 0.00021 0.00024 0.00044 3.13410 D46 0.53847 -0.00006 0.00037 -0.00007 0.00030 0.53877 D47 0.02143 -0.00002 -0.00018 0.00009 -0.00009 0.02134 D48 -3.12535 -0.00003 -0.00018 -0.00006 -0.00024 -3.12560 D49 0.00208 -0.00004 -0.00014 -0.00015 -0.00029 0.00179 D50 -2.57244 -0.00002 -0.00024 0.00016 -0.00008 -2.57252 D51 2.56443 0.00001 -0.00033 0.00016 -0.00017 2.56426 D52 -0.01009 0.00004 -0.00043 0.00047 0.00005 -0.01004 D53 -2.33745 -0.00049 -0.00006 0.00016 0.00009 -2.33736 D54 -1.81192 0.00032 -0.00007 0.00018 0.00012 -1.81180 D55 1.45335 -0.00057 0.00010 -0.00019 -0.00009 1.45326 D56 1.97888 0.00023 0.00010 -0.00016 -0.00006 1.97881 D57 0.01097 0.00003 0.00004 0.00021 0.00025 0.01122 D58 -3.13792 0.00001 0.00015 0.00037 0.00052 -3.13740 D59 2.61733 0.00002 0.00026 0.00003 0.00030 2.61762 D60 -0.53156 0.00001 0.00038 0.00019 0.00056 -0.53100 D61 -0.02011 0.00000 0.00009 -0.00019 -0.00010 -0.02020 D62 3.12724 0.00001 0.00000 -0.00031 -0.00031 3.12694 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001536 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-6.987362D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4088 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0993 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0005 ! ! R5 R(2,12) 1.0992 -DE/DX = 0.0 ! ! R6 R(2,19) 2.6962 -DE/DX = -0.001 ! ! R7 R(3,4) 1.4913 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1299 -DE/DX = -0.0102 ! ! R10 R(3,19) 2.4385 -DE/DX = -0.0025 ! ! R11 R(4,5) 1.5226 -DE/DX = -0.0002 ! ! R12 R(4,8) 1.1241 -DE/DX = 0.0 ! ! R13 R(4,14) 1.1257 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4907 -DE/DX = -0.0002 ! ! R15 R(5,9) 1.1241 -DE/DX = 0.0 ! ! R16 R(5,13) 1.1257 -DE/DX = 0.0 ! ! R17 R(6,10) 1.102 -DE/DX = 0.0 ! ! R18 R(6,17) 2.1451 -DE/DX = -0.0141 ! ! R19 R(15,16) 1.4877 -DE/DX = 0.0 ! ! R20 R(15,21) 1.4088 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2209 -DE/DX = 0.0 ! ! R22 R(16,17) 1.426 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0936 -DE/DX = 0.0002 ! ! R24 R(17,18) 1.4865 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0931 -DE/DX = 0.0 ! ! R26 R(18,21) 1.4093 -DE/DX = 0.0 ! ! R27 R(18,22) 1.221 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9172 -DE/DX = 0.0003 ! ! A2 A(2,1,11) 121.1469 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 120.3831 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.8986 -DE/DX = -0.0005 ! ! A5 A(1,2,12) 121.1685 -DE/DX = -0.0002 ! ! A6 A(1,2,19) 104.0127 -DE/DX = 0.0 ! ! A7 A(3,2,12) 120.3729 -DE/DX = 0.0007 ! ! A8 A(12,2,19) 93.9391 -DE/DX = 0.0004 ! ! A9 A(2,3,4) 118.729 -DE/DX = -0.0001 ! ! A10 A(2,3,7) 120.0106 -DE/DX = 0.0001 ! ! A11 A(4,3,7) 115.9421 -DE/DX = 0.0 ! ! A12 A(4,3,19) 127.0273 -DE/DX = 0.0 ! ! A13 A(7,3,19) 81.8296 -DE/DX = -0.0002 ! ! A14 A(3,4,5) 113.3147 -DE/DX = 0.0002 ! ! A15 A(3,4,8) 110.0369 -DE/DX = -0.0001 ! ! A16 A(3,4,14) 107.5833 -DE/DX = -0.0001 ! ! A17 A(5,4,8) 109.9709 -DE/DX = -0.0001 ! ! A18 A(5,4,14) 109.2399 -DE/DX = 0.0 ! ! A19 A(8,4,14) 106.434 -DE/DX = 0.0 ! ! A20 A(4,5,6) 113.3118 -DE/DX = -0.0001 ! ! A21 A(4,5,9) 109.9843 -DE/DX = 0.0 ! ! A22 A(4,5,13) 109.2444 -DE/DX = 0.0001 ! ! A23 A(6,5,9) 110.0272 -DE/DX = 0.0001 ! ! A24 A(6,5,13) 107.5967 -DE/DX = 0.0 ! ! A25 A(9,5,13) 106.414 -DE/DX = 0.0 ! ! A26 A(1,6,5) 118.8743 -DE/DX = 0.0 ! ! A27 A(1,6,10) 120.0807 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.0481 -DE/DX = 0.0 ! ! A29 A(16,15,21) 109.2666 -DE/DX = 0.0 ! ! A30 A(16,15,23) 134.7433 -DE/DX = 0.0 ! ! A31 A(21,15,23) 115.9892 -DE/DX = 0.0 ! ! A32 A(15,16,17) 106.6584 -DE/DX = 0.0 ! ! A33 A(15,16,19) 119.8372 -DE/DX = -0.0001 ! ! A34 A(17,16,19) 124.5699 -DE/DX = 0.0001 ! ! A35 A(16,17,18) 106.7441 -DE/DX = 0.0 ! ! A36 A(16,17,20) 124.692 -DE/DX = 0.0 ! ! A37 A(18,17,20) 120.0097 -DE/DX = 0.0 ! ! A38 A(17,18,21) 109.257 -DE/DX = 0.0 ! ! A39 A(17,18,22) 134.7965 -DE/DX = 0.0 ! ! A40 A(21,18,22) 115.9453 -DE/DX = 0.0 ! ! A41 A(2,19,16) 75.3242 -DE/DX = -0.0033 ! ! A42 A(3,19,16) 60.7512 -DE/DX = -0.0039 ! ! A43 A(15,21,18) 108.0595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1076 -DE/DX = 0.0002 ! ! D2 D(6,1,2,12) 171.556 -DE/DX = -0.0001 ! ! D3 D(6,1,2,19) 68.041 -DE/DX = -0.0005 ! ! D4 D(11,1,2,3) -171.3963 -DE/DX = 0.0003 ! ! D5 D(11,1,2,12) 0.0521 -DE/DX = 0.0 ! ! D6 D(11,1,2,19) -103.4629 -DE/DX = -0.0004 ! ! D7 D(2,1,6,5) 36.5218 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -169.4603 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -151.9067 -DE/DX = -0.0001 ! ! D10 D(11,1,6,10) 2.1112 -DE/DX = -0.0001 ! ! D11 D(1,2,3,4) -36.7837 -DE/DX = -0.0002 ! ! D12 D(1,2,3,7) 170.0001 -DE/DX = -0.0001 ! ! D13 D(12,2,3,4) 151.697 -DE/DX = 0.0002 ! ! D14 D(12,2,3,7) -1.5192 -DE/DX = 0.0004 ! ! D15 D(1,2,19,16) -57.2597 -DE/DX = -0.0013 ! ! D16 D(12,2,19,16) 179.2443 -DE/DX = -0.0012 ! ! D17 D(2,3,4,5) 35.2759 -DE/DX = 0.0002 ! ! D18 D(2,3,4,8) 158.8522 -DE/DX = 0.0002 ! ! D19 D(2,3,4,14) -85.587 -DE/DX = 0.0002 ! ! D20 D(7,3,4,5) -170.4418 -DE/DX = 0.0001 ! ! D21 D(7,3,4,8) -46.8654 -DE/DX = 0.0001 ! ! D22 D(7,3,4,14) 68.6954 -DE/DX = 0.0001 ! ! D23 D(19,3,4,5) -70.7126 -DE/DX = -0.0002 ! ! D24 D(19,3,4,8) 52.8637 -DE/DX = -0.0002 ! ! D25 D(19,3,4,14) 168.4245 -DE/DX = -0.0002 ! ! D26 D(4,3,19,16) 10.9607 -DE/DX = 0.0004 ! ! D27 D(7,3,19,16) 127.4018 -DE/DX = 0.0002 ! ! D28 D(3,4,5,6) -0.2623 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 123.3457 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) -120.2032 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -123.8748 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2668 -DE/DX = 0.0 ! ! D33 D(8,4,5,13) 116.1843 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) 119.6603 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -116.7317 -DE/DX = 0.0 ! ! D36 D(14,4,5,13) -0.2806 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -34.8447 -DE/DX = -0.0001 ! ! D38 D(4,5,6,10) 170.1129 -DE/DX = 0.0 ! ! D39 D(9,5,6,1) -158.4292 -DE/DX = 0.0 ! ! D40 D(9,5,6,10) 46.5284 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 86.0313 -DE/DX = -0.0001 ! ! D42 D(13,5,6,10) -69.0111 -DE/DX = 0.0 ! ! D43 D(21,15,16,17) -0.8307 -DE/DX = 0.0 ! ! D44 D(21,15,16,19) -149.524 -DE/DX = -0.0001 ! ! D45 D(23,15,16,17) 179.5455 -DE/DX = 0.0 ! ! D46 D(23,15,16,19) 30.8521 -DE/DX = -0.0001 ! ! D47 D(16,15,21,18) 1.2278 -DE/DX = 0.0 ! ! D48 D(23,15,21,18) -179.0695 -DE/DX = 0.0 ! ! D49 D(15,16,17,18) 0.1192 -DE/DX = 0.0 ! ! D50 D(15,16,17,20) -147.3901 -DE/DX = 0.0 ! ! D51 D(19,16,17,18) 146.9312 -DE/DX = 0.0 ! ! D52 D(19,16,17,20) -0.5781 -DE/DX = 0.0 ! ! D53 D(15,16,19,2) -133.9261 -DE/DX = -0.0005 ! ! D54 D(15,16,19,3) -103.8155 -DE/DX = 0.0003 ! ! D55 D(17,16,19,2) 83.2706 -DE/DX = -0.0006 ! ! D56 D(17,16,19,3) 113.3812 -DE/DX = 0.0002 ! ! D57 D(16,17,18,21) 0.6286 -DE/DX = 0.0 ! ! D58 D(16,17,18,22) -179.7896 -DE/DX = 0.0 ! ! D59 D(20,17,18,21) 149.9618 -DE/DX = 0.0 ! ! D60 D(20,17,18,22) -30.4564 -DE/DX = 0.0 ! ! D61 D(17,18,21,15) -1.1521 -DE/DX = 0.0 ! ! D62 D(22,18,21,15) 179.1779 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449612 0.089852 -0.236607 2 6 0 0.435711 1.473257 -0.227777 3 6 0 -0.745499 2.118338 0.191365 4 6 0 -2.059764 1.517209 -0.176511 5 6 0 -2.045040 -0.005256 -0.184152 6 6 0 -0.718255 -0.584148 0.171606 7 1 0 -0.745922 3.205886 0.370365 8 1 0 -2.861522 1.889906 0.517587 9 1 0 -2.836126 -0.400598 0.509789 10 1 0 -0.695895 -1.672070 0.345512 11 1 0 1.379242 -0.468270 -0.417352 12 1 0 1.353514 2.052548 -0.402058 13 1 0 -2.312084 -0.373735 -1.213810 14 1 0 -2.328937 1.890719 -1.203722 15 6 0 -1.892114 1.889586 2.750448 16 6 0 -0.566553 1.478225 2.214890 17 6 0 -0.550940 0.052275 2.213260 18 6 0 -1.866604 -0.391015 2.744428 19 1 0 0.310143 2.108175 2.389539 20 1 0 0.339407 -0.560380 2.377255 21 8 0 -2.652898 0.740151 3.041582 22 8 0 -2.386228 -1.474541 2.960610 23 8 0 -2.434041 2.960598 2.973849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383503 0.000000 3 C 2.392949 1.409633 0.000000 4 C 2.887548 2.496388 1.491302 0.000000 5 C 2.497016 2.888257 2.517831 1.522556 0.000000 6 C 1.408839 2.392500 2.702696 2.517248 1.490650 7 H 3.392254 2.180833 1.102180 2.208366 3.508080 8 H 3.843516 3.406010 2.153173 1.124051 2.179614 9 H 3.404955 3.841907 3.288944 2.179847 1.124129 10 H 2.180692 3.391500 3.793865 3.507727 2.208847 11 H 1.099264 2.166960 3.402294 3.978303 3.463304 12 H 2.167162 1.099234 2.182277 3.462358 3.978971 13 H 2.965941 3.454564 3.261768 2.171480 1.125737 14 H 3.449459 2.961422 2.122582 1.125667 2.171369 15 C 4.200622 3.802884 2.813532 2.955310 3.496525 16 C 2.994997 2.640299 2.129887 2.819574 3.184657 17 C 2.646575 2.991877 2.897331 3.183329 2.825461 18 C 3.805608 4.196446 3.751248 3.494355 2.959262 19 H 3.315075 2.696152 2.438535 3.542642 4.078892 20 H 2.695779 3.306229 3.623627 4.073589 3.543242 21 O 4.560152 4.556935 3.696121 3.363294 3.366078 22 O 4.550990 5.178674 4.823846 4.347261 3.487798 23 O 5.183017 4.549513 3.361963 3.485430 4.349779 6 7 8 9 10 6 C 0.000000 7 H 3.795343 0.000000 8 H 3.291540 2.495845 0.000000 9 H 2.152541 4.170745 2.290658 0.000000 10 H 1.101960 4.878275 4.172196 2.494837 0.000000 11 H 2.181695 4.316971 4.941577 4.316653 2.517397 12 H 3.401982 2.516835 4.317259 4.939886 4.316447 13 H 2.122250 4.216178 2.902359 1.801704 2.594076 14 H 3.257421 2.591013 1.801819 2.905769 4.214311 15 C 3.761347 2.951474 2.434218 3.340158 4.460947 16 C 2.907130 2.533626 2.883956 3.404160 3.665468 17 C 2.145082 3.657806 3.404553 2.885997 2.546145 18 C 2.824078 4.453066 3.339354 2.435914 2.960820 19 H 3.636679 2.529290 3.689350 4.441442 4.413661 20 H 2.446243 4.403443 4.439394 3.687407 2.536865 21 O 3.705857 4.105095 2.781368 2.782958 4.113084 22 O 3.369492 5.595209 4.184945 2.713353 3.120093 23 O 4.833395 3.112562 2.713364 4.186992 5.602759 11 12 13 14 15 11 H 0.000000 12 H 2.520996 0.000000 13 H 3.777456 4.470167 0.000000 14 H 4.464728 3.772174 2.264539 0.000000 15 C 5.127984 4.527578 4.584140 3.978225 0.000000 16 C 3.808366 3.296198 4.269967 3.868211 1.487668 17 C 3.304041 3.803672 3.876586 4.268128 2.337313 18 C 4.531924 5.122551 3.983265 4.583443 2.280752 19 H 3.957232 2.980727 5.100988 4.463581 2.242314 20 H 2.983215 3.947200 4.467773 5.094247 3.334861 21 O 5.448180 5.443563 4.411945 4.410370 1.408812 22 O 5.157710 6.142765 4.317761 5.354430 3.406709 23 O 6.148049 5.154307 5.354357 4.313674 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426036 0.000000 18 C 2.337649 1.486478 0.000000 19 H 1.093588 2.235903 3.333185 0.000000 20 H 2.236747 1.093142 2.242763 2.668744 0.000000 21 O 2.362416 2.361678 1.409290 3.328102 3.329655 22 O 3.547695 2.501596 1.220972 4.520220 2.933442 23 O 2.502191 3.547239 3.407041 2.932335 4.521640 21 22 23 21 O 0.000000 22 O 2.232158 0.000000 23 O 2.232234 4.435416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326211 -0.686231 -0.662529 2 6 0 -2.319210 0.697253 -0.664316 3 6 0 -1.348775 1.352945 0.120152 4 6 0 -0.973155 0.762510 1.437071 5 6 0 -0.978788 -0.760035 1.438445 6 6 0 -1.364637 -1.349700 0.124880 7 1 0 -1.202000 2.440705 0.019972 8 1 0 0.035271 1.142981 1.756149 9 1 0 0.028256 -1.147665 1.753519 10 1 0 -1.221853 -2.437529 0.022135 11 1 0 -2.962478 -1.252494 -1.357432 12 1 0 -2.950194 1.268471 -1.359935 13 1 0 -1.715562 -1.127661 2.206104 14 1 0 -1.710907 1.136866 2.200422 15 6 0 1.433767 1.137520 -0.236235 16 6 0 0.287371 0.714149 -1.084581 17 6 0 0.285858 -0.711883 -1.087733 18 6 0 1.428153 -1.143222 -0.239956 19 1 0 -0.024822 1.336859 -1.927612 20 1 0 -0.035553 -1.331863 -1.928732 21 8 0 2.085668 -0.004993 0.268185 22 8 0 1.889874 -2.221985 0.097470 23 8 0 1.901158 2.213414 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241171 0.8762314 0.6721669 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55312 -1.45643 -1.44261 -1.36675 -1.22723 Alpha occ. eigenvalues -- -1.19212 -1.17822 -0.97112 -0.88949 -0.87300 Alpha occ. eigenvalues -- -0.83147 -0.80633 -0.67797 -0.66370 -0.65384 Alpha occ. eigenvalues -- -0.64939 -0.63059 -0.58901 -0.58337 -0.56862 Alpha occ. eigenvalues -- -0.55466 -0.54578 -0.54011 -0.52860 -0.52535 Alpha occ. eigenvalues -- -0.48137 -0.47104 -0.45499 -0.45415 -0.44615 Alpha occ. eigenvalues -- -0.43062 -0.42394 -0.36593 -0.34566 Alpha virt. eigenvalues -- -0.03776 -0.01954 0.03222 0.05448 0.06390 Alpha virt. eigenvalues -- 0.06892 0.09620 0.10865 0.11509 0.11832 Alpha virt. eigenvalues -- 0.12224 0.12597 0.13021 0.13739 0.14368 Alpha virt. eigenvalues -- 0.14542 0.14790 0.15384 0.15540 0.15604 Alpha virt. eigenvalues -- 0.15870 0.16239 0.17290 0.18016 0.18933 Alpha virt. eigenvalues -- 0.19685 0.22796 0.23164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062943 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862196 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858829 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897481 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208695 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.214882 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678265 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.833960 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.833354 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266566 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266244 Mulliken charges: 1 1 C -0.150470 2 C -0.148527 3 C -0.065420 4 C -0.153686 5 C -0.153901 6 C -0.062943 7 H 0.137513 8 H 0.108715 9 H 0.108903 10 H 0.137804 11 H 0.141242 12 H 0.141171 13 H 0.102794 14 H 0.102519 15 C 0.321124 16 C -0.208695 17 C -0.214882 18 C 0.321735 19 H 0.166040 20 H 0.166646 21 O -0.264871 22 O -0.266566 23 O -0.266244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009229 2 C -0.007357 3 C 0.072093 4 C 0.057548 5 C 0.057796 6 C 0.074861 15 C 0.321124 16 C -0.042655 17 C -0.048236 18 C 0.321735 21 O -0.264871 22 O -0.266566 23 O -0.266244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5158 Y= 0.0176 Z= -1.7074 Tot= 5.7740 N-N= 4.702390369836D+02 E-N=-8.426992310210D+02 KE=-4.713595808672D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RAM1|ZDO|C10H10O3|DAW11|02-Dec-201 3|0||# opt=(modredundant,noeigen) freq am1 geom=connectivity||Regio TS OPTEXO||0,1|C,0.4496122266,0.0898515719,-0.2366067699|C,0.4357105707, 1.4732565631,-0.2277771926|C,-0.7454987364,2.1183379256,0.1913653168|C ,-2.0597639372,1.5172094208,-0.1765107454|C,-2.0450400046,-0.005256048 5,-0.1841519936|C,-0.7182549292,-0.5841481634,0.1716060993|H,-0.745921 9441,3.2058856809,0.3703646405|H,-2.8615217863,1.8899057877,0.51758738 92|H,-2.8361255326,-0.4005982925,0.509789119|H,-0.6958949881,-1.672069 7484,0.345512453|H,1.3792421572,-0.468270108,-0.4173519598|H,1.3535139 587,2.0525479102,-0.4020582938|H,-2.312083949,-0.3737345283,-1.2138101 53|H,-2.3289367691,1.8907190231,-1.2037218447|C,-1.8921144244,1.889585 6807,2.7504483345|C,-0.5665525421,1.478224522,2.2148896405|C,-0.550939 7607,0.0522748546,2.2132596495|C,-1.8666035536,-0.3910154754,2.7444277 759|H,0.3101426995,2.1081748427,2.3895394021|H,0.3394074835,-0.5603804 64,2.37725548|O,-2.6528982427,0.7401510551,3.0415820916|O,-2.386227908 1,-1.4745409224,2.9606102856|O,-2.4340408179,2.9605975226,2.9738492755 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0512731|RMSD=8.159e-009|RMS F=3.387e-003|Dipole=1.7056212,0.0235441,-1.500283|PG=C01 [X(C10H10O3)] ||@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 0 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:07:35 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" --------------- Regio TS OPTEXO --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4496122266,0.0898515719,-0.2366067699 C,0,0.4357105707,1.4732565631,-0.2277771926 C,0,-0.7454987364,2.1183379256,0.1913653168 C,0,-2.0597639372,1.5172094208,-0.1765107454 C,0,-2.0450400046,-0.0052560485,-0.1841519936 C,0,-0.7182549292,-0.5841481634,0.1716060993 H,0,-0.7459219441,3.2058856809,0.3703646405 H,0,-2.8615217863,1.8899057877,0.5175873892 H,0,-2.8361255326,-0.4005982925,0.509789119 H,0,-0.6958949881,-1.6720697484,0.345512453 H,0,1.3792421572,-0.468270108,-0.4173519598 H,0,1.3535139587,2.0525479102,-0.4020582938 H,0,-2.312083949,-0.3737345283,-1.213810153 H,0,-2.3289367691,1.8907190231,-1.2037218447 C,0,-1.8921144244,1.8895856807,2.7504483345 C,0,-0.5665525421,1.478224522,2.2148896405 C,0,-0.5509397607,0.0522748546,2.2132596495 C,0,-1.8666035536,-0.3910154754,2.7444277759 H,0,0.3101426995,2.1081748427,2.3895394021 H,0,0.3394074835,-0.560380464,2.37725548 O,0,-2.6528982427,0.7401510551,3.0415820916 O,0,-2.3862279081,-1.4745409224,2.9606102856 O,0,-2.4340408179,2.9605975226,2.9738492755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4088 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0993 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4096 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0992 calculate D2E/DX2 analytically ! ! R6 R(2,19) 2.6962 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4913 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,16) 2.1299 frozen, calculate D2E/DX2 analyt! ! R10 R(3,19) 2.4385 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5226 calculate D2E/DX2 analytically ! ! R12 R(4,8) 1.1241 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.1257 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4907 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.1241 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.1257 calculate D2E/DX2 analytically ! ! R17 R(6,10) 1.102 calculate D2E/DX2 analytically ! ! R18 R(6,17) 2.1451 frozen, calculate D2E/DX2 analyt! ! R19 R(15,16) 1.4877 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.4088 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2209 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.426 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0936 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4865 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0931 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.4093 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.221 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9172 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.1469 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 120.3831 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.8986 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 121.1685 calculate D2E/DX2 analytically ! ! A6 A(1,2,19) 104.0127 calculate D2E/DX2 analytically ! ! A7 A(3,2,12) 120.3729 calculate D2E/DX2 analytically ! ! A8 A(12,2,19) 93.9391 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 118.729 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 120.0106 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 115.9421 calculate D2E/DX2 analytically ! ! A12 A(4,3,19) 127.0273 calculate D2E/DX2 analytically ! ! A13 A(7,3,19) 81.8296 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 113.3147 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 110.0369 calculate D2E/DX2 analytically ! ! A16 A(3,4,14) 107.5833 calculate D2E/DX2 analytically ! ! A17 A(5,4,8) 109.9709 calculate D2E/DX2 analytically ! ! A18 A(5,4,14) 109.2399 calculate D2E/DX2 analytically ! ! A19 A(8,4,14) 106.434 calculate D2E/DX2 analytically ! ! A20 A(4,5,6) 113.3118 calculate D2E/DX2 analytically ! ! A21 A(4,5,9) 109.9843 calculate D2E/DX2 analytically ! ! A22 A(4,5,13) 109.2444 calculate D2E/DX2 analytically ! ! A23 A(6,5,9) 110.0272 calculate D2E/DX2 analytically ! ! A24 A(6,5,13) 107.5967 calculate D2E/DX2 analytically ! ! A25 A(9,5,13) 106.414 calculate D2E/DX2 analytically ! ! A26 A(1,6,5) 118.8743 calculate D2E/DX2 analytically ! ! A27 A(1,6,10) 120.0807 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 116.0481 calculate D2E/DX2 analytically ! ! A29 A(16,15,21) 109.2666 calculate D2E/DX2 analytically ! ! A30 A(16,15,23) 134.7433 calculate D2E/DX2 analytically ! ! A31 A(21,15,23) 115.9892 calculate D2E/DX2 analytically ! ! A32 A(15,16,17) 106.6584 calculate D2E/DX2 analytically ! ! A33 A(15,16,19) 119.8372 calculate D2E/DX2 analytically ! ! A34 A(17,16,19) 124.5699 calculate D2E/DX2 analytically ! ! A35 A(16,17,18) 106.7441 calculate D2E/DX2 analytically ! ! A36 A(16,17,20) 124.692 calculate D2E/DX2 analytically ! ! A37 A(18,17,20) 120.0097 calculate D2E/DX2 analytically ! ! A38 A(17,18,21) 109.257 calculate D2E/DX2 analytically ! ! A39 A(17,18,22) 134.7965 calculate D2E/DX2 analytically ! ! A40 A(21,18,22) 115.9453 calculate D2E/DX2 analytically ! ! A41 A(2,19,16) 75.3242 calculate D2E/DX2 analytically ! ! A42 A(3,19,16) 60.7512 calculate D2E/DX2 analytically ! ! A43 A(15,21,18) 108.0595 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.1076 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 171.556 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,19) 68.041 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -171.3963 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,12) 0.0521 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,19) -103.4629 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 36.5218 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -169.4603 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) -151.9067 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) 2.1112 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -36.7837 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 170.0001 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) 151.697 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,7) -1.5192 calculate D2E/DX2 analytically ! ! D15 D(1,2,19,16) -57.2597 calculate D2E/DX2 analytically ! ! D16 D(12,2,19,16) 179.2443 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 35.2759 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) 158.8522 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -85.587 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -170.4418 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,8) -46.8654 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,14) 68.6954 calculate D2E/DX2 analytically ! ! D23 D(19,3,4,5) -70.7126 calculate D2E/DX2 analytically ! ! D24 D(19,3,4,8) 52.8637 calculate D2E/DX2 analytically ! ! D25 D(19,3,4,14) 168.4245 calculate D2E/DX2 analytically ! ! D26 D(4,3,19,16) 10.9607 calculate D2E/DX2 analytically ! ! D27 D(7,3,19,16) 127.4018 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -0.2623 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,9) 123.3457 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,13) -120.2032 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -123.8748 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) -0.2668 calculate D2E/DX2 analytically ! ! D33 D(8,4,5,13) 116.1843 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) 119.6603 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) -116.7317 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,13) -0.2806 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -34.8447 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 170.1129 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,1) -158.4292 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,10) 46.5284 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,1) 86.0313 calculate D2E/DX2 analytically ! ! D42 D(13,5,6,10) -69.0111 calculate D2E/DX2 analytically ! ! D43 D(21,15,16,17) -0.8307 calculate D2E/DX2 analytically ! ! D44 D(21,15,16,19) -149.524 calculate D2E/DX2 analytically ! ! D45 D(23,15,16,17) 179.5455 calculate D2E/DX2 analytically ! ! D46 D(23,15,16,19) 30.8521 calculate D2E/DX2 analytically ! ! D47 D(16,15,21,18) 1.2278 calculate D2E/DX2 analytically ! ! D48 D(23,15,21,18) -179.0695 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,18) 0.1192 calculate D2E/DX2 analytically ! ! D50 D(15,16,17,20) -147.3901 calculate D2E/DX2 analytically ! ! D51 D(19,16,17,18) 146.9312 calculate D2E/DX2 analytically ! ! D52 D(19,16,17,20) -0.5781 calculate D2E/DX2 analytically ! ! D53 D(15,16,19,2) -133.9261 calculate D2E/DX2 analytically ! ! D54 D(15,16,19,3) -103.8155 calculate D2E/DX2 analytically ! ! D55 D(17,16,19,2) 83.2706 calculate D2E/DX2 analytically ! ! D56 D(17,16,19,3) 113.3812 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,21) 0.6286 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,22) -179.7896 calculate D2E/DX2 analytically ! ! D59 D(20,17,18,21) 149.9618 calculate D2E/DX2 analytically ! ! D60 D(20,17,18,22) -30.4564 calculate D2E/DX2 analytically ! ! D61 D(17,18,21,15) -1.1521 calculate D2E/DX2 analytically ! ! D62 D(22,18,21,15) 179.1779 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.449612 0.089852 -0.236607 2 6 0 0.435711 1.473257 -0.227777 3 6 0 -0.745499 2.118338 0.191365 4 6 0 -2.059764 1.517209 -0.176511 5 6 0 -2.045040 -0.005256 -0.184152 6 6 0 -0.718255 -0.584148 0.171606 7 1 0 -0.745922 3.205886 0.370365 8 1 0 -2.861522 1.889906 0.517587 9 1 0 -2.836126 -0.400598 0.509789 10 1 0 -0.695895 -1.672070 0.345512 11 1 0 1.379242 -0.468270 -0.417352 12 1 0 1.353514 2.052548 -0.402058 13 1 0 -2.312084 -0.373735 -1.213810 14 1 0 -2.328937 1.890719 -1.203722 15 6 0 -1.892114 1.889586 2.750448 16 6 0 -0.566553 1.478225 2.214890 17 6 0 -0.550940 0.052275 2.213260 18 6 0 -1.866604 -0.391015 2.744428 19 1 0 0.310143 2.108175 2.389539 20 1 0 0.339407 -0.560380 2.377255 21 8 0 -2.652898 0.740151 3.041582 22 8 0 -2.386228 -1.474541 2.960610 23 8 0 -2.434041 2.960598 2.973849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383503 0.000000 3 C 2.392949 1.409633 0.000000 4 C 2.887548 2.496388 1.491302 0.000000 5 C 2.497016 2.888257 2.517831 1.522556 0.000000 6 C 1.408839 2.392500 2.702696 2.517248 1.490650 7 H 3.392254 2.180833 1.102180 2.208366 3.508080 8 H 3.843516 3.406010 2.153173 1.124051 2.179614 9 H 3.404955 3.841907 3.288944 2.179847 1.124129 10 H 2.180692 3.391500 3.793865 3.507727 2.208847 11 H 1.099264 2.166960 3.402294 3.978303 3.463304 12 H 2.167162 1.099234 2.182277 3.462358 3.978971 13 H 2.965941 3.454564 3.261768 2.171480 1.125737 14 H 3.449459 2.961422 2.122582 1.125667 2.171369 15 C 4.200622 3.802884 2.813532 2.955310 3.496525 16 C 2.994997 2.640299 2.129887 2.819574 3.184657 17 C 2.646575 2.991877 2.897331 3.183329 2.825461 18 C 3.805608 4.196446 3.751248 3.494355 2.959262 19 H 3.315075 2.696152 2.438535 3.542642 4.078892 20 H 2.695779 3.306229 3.623627 4.073589 3.543242 21 O 4.560152 4.556935 3.696121 3.363294 3.366078 22 O 4.550990 5.178674 4.823846 4.347261 3.487798 23 O 5.183017 4.549513 3.361963 3.485430 4.349779 6 7 8 9 10 6 C 0.000000 7 H 3.795343 0.000000 8 H 3.291540 2.495845 0.000000 9 H 2.152541 4.170745 2.290658 0.000000 10 H 1.101960 4.878275 4.172196 2.494837 0.000000 11 H 2.181695 4.316971 4.941577 4.316653 2.517397 12 H 3.401982 2.516835 4.317259 4.939886 4.316447 13 H 2.122250 4.216178 2.902359 1.801704 2.594076 14 H 3.257421 2.591013 1.801819 2.905769 4.214311 15 C 3.761347 2.951474 2.434218 3.340158 4.460947 16 C 2.907130 2.533626 2.883956 3.404160 3.665468 17 C 2.145082 3.657806 3.404553 2.885997 2.546145 18 C 2.824078 4.453066 3.339354 2.435914 2.960820 19 H 3.636679 2.529290 3.689350 4.441442 4.413661 20 H 2.446243 4.403443 4.439394 3.687407 2.536865 21 O 3.705857 4.105095 2.781368 2.782958 4.113084 22 O 3.369492 5.595209 4.184945 2.713353 3.120093 23 O 4.833395 3.112562 2.713364 4.186992 5.602759 11 12 13 14 15 11 H 0.000000 12 H 2.520996 0.000000 13 H 3.777456 4.470167 0.000000 14 H 4.464728 3.772174 2.264539 0.000000 15 C 5.127984 4.527578 4.584140 3.978225 0.000000 16 C 3.808366 3.296198 4.269967 3.868211 1.487668 17 C 3.304041 3.803672 3.876586 4.268128 2.337313 18 C 4.531924 5.122551 3.983265 4.583443 2.280752 19 H 3.957232 2.980727 5.100988 4.463581 2.242314 20 H 2.983215 3.947200 4.467773 5.094247 3.334861 21 O 5.448180 5.443563 4.411945 4.410370 1.408812 22 O 5.157710 6.142765 4.317761 5.354430 3.406709 23 O 6.148049 5.154307 5.354357 4.313674 1.220925 16 17 18 19 20 16 C 0.000000 17 C 1.426036 0.000000 18 C 2.337649 1.486478 0.000000 19 H 1.093588 2.235903 3.333185 0.000000 20 H 2.236747 1.093142 2.242763 2.668744 0.000000 21 O 2.362416 2.361678 1.409290 3.328102 3.329655 22 O 3.547695 2.501596 1.220972 4.520220 2.933442 23 O 2.502191 3.547239 3.407041 2.932335 4.521640 21 22 23 21 O 0.000000 22 O 2.232158 0.000000 23 O 2.232234 4.435416 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326211 -0.686231 -0.662529 2 6 0 -2.319210 0.697253 -0.664316 3 6 0 -1.348775 1.352945 0.120152 4 6 0 -0.973155 0.762510 1.437071 5 6 0 -0.978788 -0.760035 1.438445 6 6 0 -1.364637 -1.349700 0.124880 7 1 0 -1.202000 2.440705 0.019972 8 1 0 0.035271 1.142981 1.756149 9 1 0 0.028256 -1.147665 1.753519 10 1 0 -1.221853 -2.437529 0.022135 11 1 0 -2.962478 -1.252494 -1.357432 12 1 0 -2.950194 1.268471 -1.359935 13 1 0 -1.715562 -1.127661 2.206104 14 1 0 -1.710907 1.136866 2.200422 15 6 0 1.433767 1.137520 -0.236235 16 6 0 0.287371 0.714149 -1.084581 17 6 0 0.285858 -0.711883 -1.087733 18 6 0 1.428153 -1.143222 -0.239956 19 1 0 -0.024822 1.336859 -1.927612 20 1 0 -0.035553 -1.331863 -1.928732 21 8 0 2.085668 -0.004993 0.268185 22 8 0 1.889874 -2.221985 0.097470 23 8 0 1.901158 2.213414 0.102372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2241171 0.8762314 0.6721669 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2390369836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_EXORTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512731380103E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.58D-01 Max=4.99D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=3.93D-02 Max=3.21D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.70D-03 Max=1.16D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=2.83D-03 Max=4.79D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=5.79D-04 Max=6.34D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.17D-05 Max=1.12D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.24D-06 Max=2.16D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 54 RMS=3.40D-07 Max=3.23D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=5.87D-08 Max=7.67D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 2 RMS=1.09D-08 Max=1.49D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=2.14D-09 Max=3.23D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 102.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55312 -1.45643 -1.44261 -1.36675 -1.22723 Alpha occ. eigenvalues -- -1.19212 -1.17822 -0.97112 -0.88949 -0.87300 Alpha occ. eigenvalues -- -0.83147 -0.80633 -0.67797 -0.66370 -0.65384 Alpha occ. eigenvalues -- -0.64939 -0.63059 -0.58901 -0.58337 -0.56862 Alpha occ. eigenvalues -- -0.55466 -0.54578 -0.54011 -0.52860 -0.52535 Alpha occ. eigenvalues -- -0.48137 -0.47104 -0.45499 -0.45415 -0.44615 Alpha occ. eigenvalues -- -0.43062 -0.42394 -0.36593 -0.34566 Alpha virt. eigenvalues -- -0.03776 -0.01954 0.03222 0.05448 0.06390 Alpha virt. eigenvalues -- 0.06892 0.09620 0.10865 0.11509 0.11832 Alpha virt. eigenvalues -- 0.12224 0.12597 0.13021 0.13739 0.14368 Alpha virt. eigenvalues -- 0.14542 0.14790 0.15384 0.15540 0.15604 Alpha virt. eigenvalues -- 0.15870 0.16239 0.17290 0.18016 0.18933 Alpha virt. eigenvalues -- 0.19685 0.22796 0.23164 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150470 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.065420 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153686 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.062943 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891285 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891097 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862196 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858758 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858829 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897206 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897481 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678876 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.208695 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.214882 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678265 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.833960 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.833354 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264871 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.266566 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.266244 Mulliken charges: 1 1 C -0.150470 2 C -0.148527 3 C -0.065420 4 C -0.153686 5 C -0.153901 6 C -0.062943 7 H 0.137513 8 H 0.108715 9 H 0.108903 10 H 0.137804 11 H 0.141242 12 H 0.141171 13 H 0.102794 14 H 0.102519 15 C 0.321124 16 C -0.208695 17 C -0.214882 18 C 0.321735 19 H 0.166040 20 H 0.166646 21 O -0.264871 22 O -0.266566 23 O -0.266244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009229 2 C -0.007357 3 C 0.072093 4 C 0.057548 5 C 0.057796 6 C 0.074861 15 C 0.321124 16 C -0.042655 17 C -0.048236 18 C 0.321735 21 O -0.264871 22 O -0.266566 23 O -0.266244 APT charges: 1 1 C -0.165382 2 C -0.155816 3 C -0.046135 4 C -0.071702 5 C -0.075038 6 C -0.029905 7 H 0.087895 8 H 0.057072 9 H 0.057404 10 H 0.086636 11 H 0.140973 12 H 0.141005 13 H 0.059196 14 H 0.058453 15 C 1.157019 16 C -0.175381 17 C -0.194308 18 C 1.164472 19 H 0.091182 20 H 0.092690 21 O -0.833612 22 O -0.723984 23 O -0.722755 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024409 2 C -0.014811 3 C 0.041760 4 C 0.043823 5 C 0.041563 6 C 0.056731 15 C 1.157019 16 C -0.084199 17 C -0.101618 18 C 1.164472 21 O -0.833612 22 O -0.723984 23 O -0.722755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5158 Y= 0.0176 Z= -1.7074 Tot= 5.7740 N-N= 4.702390369836D+02 E-N=-8.426992310194D+02 KE=-4.713595808587D+01 Exact polarizability: 116.157 -0.031 121.212 3.458 -0.111 70.274 Approx polarizability: 90.675 -0.053 114.889 3.796 -0.115 51.845 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -849.4182 -0.0486 -0.0373 -0.0078 9.9116 34.7606 Low frequencies --- 35.4176 70.6708 135.8393 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.0804046 16.1404844 8.5466265 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -849.4182 70.2205 135.4279 Red. masses -- 7.1064 4.6324 6.4176 Frc consts -- 3.0209 0.0135 0.0693 IR Inten -- 40.3755 0.5798 0.1187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 -0.05 0.03 -0.09 0.07 0.09 -0.14 -0.02 2 6 -0.05 -0.09 -0.05 -0.03 -0.09 -0.07 -0.08 -0.14 0.02 3 6 0.32 -0.07 -0.16 -0.07 0.04 -0.12 -0.18 -0.03 0.04 4 6 -0.01 0.00 0.00 -0.09 0.19 -0.05 -0.06 -0.01 0.01 5 6 -0.01 0.00 0.00 0.09 0.19 0.05 0.09 -0.01 -0.01 6 6 0.32 0.07 -0.15 0.07 0.04 0.12 0.20 -0.03 -0.04 7 1 0.01 -0.01 -0.03 -0.13 0.04 -0.23 -0.31 -0.01 0.04 8 1 -0.02 -0.02 0.07 -0.16 0.34 -0.01 -0.09 0.09 -0.04 9 1 -0.02 0.02 0.07 0.16 0.33 0.01 0.11 0.09 0.03 10 1 0.01 0.01 -0.03 0.13 0.04 0.23 0.33 -0.02 -0.05 11 1 -0.19 -0.06 0.20 0.05 -0.19 0.14 0.17 -0.21 -0.03 12 1 -0.19 0.06 0.20 -0.05 -0.19 -0.14 -0.17 -0.21 0.04 13 1 -0.06 -0.03 -0.08 0.19 0.16 0.13 0.09 -0.10 -0.05 14 1 -0.06 0.03 -0.08 -0.19 0.16 -0.13 -0.07 -0.10 0.05 15 6 -0.01 0.00 -0.01 -0.01 -0.04 0.09 0.09 0.05 0.00 16 6 -0.25 0.13 0.23 0.01 0.02 0.02 0.02 0.15 0.04 17 6 -0.25 -0.13 0.23 -0.01 0.02 -0.02 -0.01 0.16 -0.07 18 6 -0.01 0.00 -0.01 0.01 -0.04 -0.09 -0.10 0.05 -0.01 19 1 0.27 -0.13 -0.18 0.08 0.05 0.02 -0.01 0.24 0.12 20 1 0.27 0.13 -0.19 -0.08 0.05 -0.02 0.01 0.24 -0.14 21 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 -0.01 -0.02 0.00 22 8 0.01 0.00 0.00 0.04 -0.07 -0.21 -0.32 -0.01 0.10 23 8 0.01 0.00 0.00 -0.04 -0.07 0.21 0.28 -0.01 -0.08 4 5 6 A A A Frequencies -- 143.5894 167.5925 189.1603 Red. masses -- 8.0074 13.4234 5.9742 Frc consts -- 0.0973 0.2221 0.1259 IR Inten -- 5.2051 0.1875 0.1030 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.06 0.03 0.00 0.04 -0.10 -0.11 0.08 2 6 0.07 0.01 0.06 0.03 0.00 0.04 0.11 -0.11 -0.08 3 6 0.16 0.00 -0.04 0.08 0.00 -0.02 0.25 -0.14 -0.19 4 6 0.25 0.00 -0.06 0.13 0.00 -0.03 0.10 -0.07 -0.09 5 6 0.24 0.00 -0.06 0.13 0.00 -0.03 -0.10 -0.06 0.09 6 6 0.14 0.00 -0.04 0.08 0.00 -0.02 -0.25 -0.14 0.19 7 1 0.17 0.00 -0.05 0.08 0.00 -0.03 0.17 -0.12 -0.15 8 1 0.26 0.00 -0.09 0.14 0.00 -0.04 0.13 -0.17 -0.07 9 1 0.25 -0.02 -0.10 0.14 0.00 -0.04 -0.13 -0.17 0.06 10 1 0.13 0.01 -0.05 0.08 0.00 -0.03 -0.18 -0.13 0.16 11 1 -0.02 0.02 0.13 -0.01 0.00 0.08 -0.17 -0.09 0.13 12 1 0.01 0.02 0.13 -0.01 0.00 0.08 0.18 -0.09 -0.13 13 1 0.28 0.01 -0.02 0.15 0.00 -0.01 -0.10 0.12 0.18 14 1 0.29 0.00 -0.02 0.15 0.00 -0.01 0.11 0.12 -0.18 15 6 -0.10 0.00 -0.03 -0.11 0.00 0.06 0.04 0.08 0.06 16 6 0.03 -0.01 -0.19 0.01 0.00 -0.10 -0.02 0.13 0.05 17 6 0.03 -0.01 -0.18 0.01 0.00 -0.09 0.02 0.13 -0.05 18 6 -0.09 -0.01 -0.03 -0.11 0.00 0.06 -0.04 0.08 -0.06 19 1 0.04 0.00 -0.18 0.06 0.00 -0.11 0.16 0.14 -0.03 20 1 0.04 -0.03 -0.17 0.06 -0.01 -0.11 -0.16 0.14 0.03 21 8 -0.10 0.00 -0.02 -0.50 0.00 0.58 0.00 0.05 0.00 22 8 -0.26 -0.01 0.20 0.12 0.00 -0.26 -0.10 0.06 -0.05 23 8 -0.31 0.01 0.22 0.11 0.00 -0.26 0.09 0.06 0.05 7 8 9 A A A Frequencies -- 242.7656 250.6493 357.8146 Red. masses -- 3.9324 1.8097 2.8720 Frc consts -- 0.1365 0.0670 0.2166 IR Inten -- 2.8316 0.0363 1.7342 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.09 0.04 -0.04 -0.03 -0.06 0.00 0.12 2 6 0.22 0.00 -0.08 -0.06 -0.04 0.04 -0.06 0.00 0.12 3 6 0.08 0.00 0.10 -0.07 0.01 0.00 0.10 -0.03 -0.04 4 6 -0.08 0.00 0.14 0.15 0.03 -0.05 -0.15 0.00 0.05 5 6 -0.12 0.00 0.16 -0.14 0.03 0.04 -0.14 0.00 0.05 6 6 0.09 0.00 0.10 0.06 0.01 -0.02 0.10 0.02 -0.04 7 1 0.09 0.01 0.14 -0.12 0.01 -0.02 0.22 -0.05 -0.11 8 1 -0.09 -0.03 0.22 0.29 -0.14 -0.31 -0.21 0.00 0.25 9 1 -0.16 -0.01 0.29 -0.28 -0.14 0.28 -0.21 0.00 0.24 10 1 0.11 0.00 0.14 0.11 0.01 0.00 0.22 0.05 -0.11 11 1 0.41 0.00 -0.24 0.09 -0.05 -0.07 -0.20 -0.01 0.25 12 1 0.38 -0.01 -0.22 -0.14 -0.05 0.10 -0.19 0.01 0.25 13 1 -0.24 0.02 0.04 -0.41 0.22 -0.13 -0.33 -0.01 -0.13 14 1 -0.14 0.04 0.06 0.43 0.22 0.12 -0.33 0.01 -0.13 15 6 -0.05 0.00 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.05 16 6 -0.04 0.00 -0.03 0.02 0.00 -0.02 0.10 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 0.00 0.02 0.10 0.00 -0.13 18 6 -0.05 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.05 19 1 -0.06 0.00 -0.02 -0.01 0.00 -0.01 0.09 0.01 -0.11 20 1 -0.06 0.00 -0.02 0.01 0.00 0.01 0.09 -0.01 -0.12 21 8 -0.04 0.00 -0.04 0.00 0.00 0.00 -0.02 0.00 0.01 22 8 -0.08 -0.02 -0.07 0.02 -0.01 -0.04 0.01 0.01 0.02 23 8 -0.08 0.02 -0.06 -0.01 -0.01 0.04 0.01 -0.01 0.02 10 11 12 A A A Frequencies -- 392.5861 431.4876 502.7040 Red. masses -- 11.7442 6.1547 2.2453 Frc consts -- 1.0665 0.6751 0.3343 IR Inten -- 19.2056 0.2749 0.0098 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.04 0.07 0.01 -0.10 -0.12 -0.01 0.14 2 6 -0.05 0.00 0.04 -0.07 0.01 0.10 0.12 -0.01 -0.14 3 6 0.02 -0.01 -0.05 0.07 0.00 -0.03 -0.08 0.03 0.06 4 6 -0.01 0.00 -0.04 0.04 0.08 0.01 0.02 0.00 0.02 5 6 -0.01 0.00 -0.04 -0.04 0.09 -0.01 -0.02 0.00 -0.02 6 6 0.02 0.01 -0.05 -0.07 0.00 0.03 0.08 0.03 -0.06 7 1 0.07 -0.02 -0.09 -0.02 0.02 -0.04 -0.10 0.03 0.09 8 1 -0.03 0.01 0.00 0.05 0.05 0.04 0.08 -0.04 -0.11 9 1 -0.03 -0.01 0.01 -0.04 0.05 -0.04 -0.08 -0.04 0.11 10 1 0.08 0.02 -0.09 0.02 0.02 0.04 0.10 0.04 -0.09 11 1 -0.14 0.00 0.12 0.22 0.04 -0.27 -0.39 -0.05 0.42 12 1 -0.14 0.00 0.12 -0.22 0.05 0.26 0.39 -0.06 -0.42 13 1 -0.05 0.01 -0.07 -0.04 0.13 0.01 -0.16 0.01 -0.14 14 1 -0.05 -0.01 -0.07 0.05 0.13 0.00 0.16 0.01 0.15 15 6 0.13 -0.02 0.13 -0.13 -0.07 0.21 -0.01 -0.03 0.06 16 6 0.15 -0.03 0.13 -0.20 0.00 0.26 -0.01 0.02 0.05 17 6 0.15 0.03 0.13 0.21 0.00 -0.26 0.01 0.02 -0.05 18 6 0.13 0.02 0.13 0.13 -0.07 -0.21 0.01 -0.03 -0.06 19 1 0.20 0.02 0.14 -0.11 0.14 0.31 -0.02 0.09 0.12 20 1 0.20 -0.02 0.14 0.12 0.14 -0.31 0.02 0.09 -0.12 21 8 0.26 0.00 0.16 0.00 -0.06 0.00 0.00 -0.03 0.00 22 8 -0.31 -0.29 -0.25 0.03 -0.01 0.14 0.03 0.01 0.04 23 8 -0.31 0.29 -0.25 -0.03 -0.01 -0.13 -0.03 0.01 -0.04 13 14 15 A A A Frequencies -- 561.2436 585.1445 604.7194 Red. masses -- 5.9665 5.5450 5.6671 Frc consts -- 1.1073 1.1186 1.2210 IR Inten -- 19.1907 0.1755 1.2899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 -0.14 -0.18 -0.14 0.15 -0.02 0.17 2 6 0.05 0.00 -0.03 0.14 -0.19 0.15 0.15 0.02 0.16 3 6 0.00 0.00 0.04 0.10 -0.06 0.13 0.03 0.31 -0.04 4 6 0.02 0.04 0.04 0.05 0.21 0.22 -0.05 0.02 -0.18 5 6 -0.01 0.04 -0.04 -0.05 0.21 -0.22 -0.05 -0.03 -0.18 6 6 0.00 0.00 -0.03 -0.09 -0.07 -0.13 0.03 -0.31 -0.04 7 1 0.00 0.00 0.00 -0.01 -0.06 -0.09 0.03 0.30 -0.06 8 1 0.04 0.01 0.01 0.02 0.18 0.32 -0.12 -0.02 0.07 9 1 -0.03 0.01 -0.01 -0.02 0.18 -0.32 -0.12 0.02 0.07 10 1 0.00 0.00 0.00 0.01 -0.07 0.09 0.03 -0.30 -0.06 11 1 -0.17 0.01 0.13 -0.24 -0.03 -0.16 -0.02 0.19 0.13 12 1 0.17 0.01 -0.13 0.24 -0.04 0.16 -0.01 -0.19 0.12 13 1 -0.06 0.04 -0.08 -0.01 0.14 -0.21 -0.21 0.14 -0.24 14 1 0.07 0.04 0.09 0.01 0.14 0.20 -0.21 -0.13 -0.24 15 6 -0.23 0.13 -0.07 0.07 0.00 -0.03 -0.10 0.00 0.10 16 6 -0.19 -0.14 -0.01 0.05 0.00 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.05 0.00 0.02 -0.04 0.01 0.04 18 6 0.23 0.12 0.06 -0.07 0.00 0.03 -0.09 0.00 0.10 19 1 -0.36 -0.32 -0.09 0.00 0.01 0.01 -0.03 -0.01 0.04 20 1 0.36 -0.32 0.08 -0.01 0.01 -0.01 -0.02 0.00 0.04 21 8 0.00 0.20 0.00 0.00 -0.01 0.00 0.02 0.00 -0.07 22 8 -0.17 -0.10 -0.10 0.01 0.02 -0.01 0.02 0.01 -0.02 23 8 0.17 -0.10 0.10 -0.01 0.02 0.01 0.02 -0.02 -0.02 16 17 18 A A A Frequencies -- 676.2774 698.0911 720.7069 Red. masses -- 6.6118 12.4903 5.6083 Frc consts -- 1.7816 3.5863 1.7163 IR Inten -- 9.1220 1.0800 3.1266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 -0.02 2 6 -0.04 0.01 -0.02 0.01 0.00 0.01 -0.01 0.00 0.02 3 6 0.03 -0.14 -0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 4 6 0.06 -0.01 0.05 -0.01 0.00 -0.01 0.01 0.00 0.01 5 6 0.06 0.01 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.01 6 6 0.03 0.14 -0.02 0.00 -0.02 0.00 0.03 0.00 -0.02 7 1 0.22 -0.17 -0.12 0.00 0.02 0.01 0.15 -0.05 -0.11 8 1 -0.03 0.10 0.16 0.00 0.00 -0.01 0.00 -0.01 0.02 9 1 -0.03 -0.10 0.16 0.00 0.00 -0.01 -0.01 -0.01 -0.02 10 1 0.22 0.17 -0.12 0.00 -0.02 0.01 -0.14 -0.04 0.11 11 1 0.07 -0.07 -0.08 0.02 0.01 -0.01 0.02 0.00 -0.04 12 1 0.07 0.07 -0.07 0.02 -0.02 -0.01 -0.03 0.01 0.04 13 1 -0.06 0.02 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.02 14 1 -0.07 -0.02 -0.06 0.00 0.00 0.00 0.02 0.00 0.02 15 6 -0.26 -0.04 0.32 0.06 -0.39 -0.06 -0.11 0.06 0.30 16 6 0.04 -0.03 -0.09 -0.11 -0.03 -0.05 0.20 -0.18 -0.07 17 6 0.04 0.03 -0.09 -0.11 0.03 -0.04 -0.21 -0.18 0.07 18 6 -0.27 0.04 0.32 0.07 0.39 -0.06 0.10 0.06 -0.29 19 1 0.29 0.10 -0.09 0.00 0.23 0.11 0.43 -0.21 -0.16 20 1 0.30 -0.10 -0.09 -0.01 -0.23 0.12 -0.44 -0.21 0.17 21 8 0.12 0.00 -0.15 0.31 0.00 0.28 0.00 0.03 0.00 22 8 0.05 0.06 -0.08 -0.13 0.38 -0.07 -0.09 0.10 0.02 23 8 0.05 -0.06 -0.08 -0.13 -0.38 -0.07 0.09 0.10 -0.02 19 20 21 A A A Frequencies -- 771.2565 810.8718 821.6575 Red. masses -- 5.5061 1.2147 1.1847 Frc consts -- 1.9297 0.4706 0.4712 IR Inten -- 8.7114 47.7173 13.9326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.03 -0.04 -0.01 0.05 0.01 0.00 -0.03 2 6 0.04 -0.04 0.03 -0.04 0.01 0.05 0.01 0.00 -0.03 3 6 0.02 0.03 0.00 0.01 -0.03 -0.01 -0.01 -0.02 0.01 4 6 0.03 -0.01 0.00 0.03 0.00 -0.03 0.08 -0.01 -0.01 5 6 -0.02 -0.01 0.00 0.03 0.00 -0.03 0.08 0.01 -0.01 6 6 -0.02 0.03 0.00 0.01 0.03 -0.01 -0.01 0.02 0.01 7 1 -0.20 0.07 0.11 0.31 -0.09 -0.21 -0.22 0.02 0.14 8 1 -0.01 -0.03 0.12 -0.05 0.09 0.09 -0.14 0.25 0.29 9 1 0.01 -0.03 -0.11 -0.05 -0.09 0.09 -0.14 -0.25 0.30 10 1 0.22 0.08 -0.12 0.33 0.09 -0.22 -0.24 -0.03 0.15 11 1 0.00 -0.01 -0.09 0.31 0.03 -0.32 -0.13 -0.05 0.13 12 1 0.01 -0.01 0.08 0.31 -0.03 -0.31 -0.13 0.05 0.13 13 1 0.05 -0.02 0.06 -0.11 0.10 -0.10 -0.29 0.25 -0.22 14 1 -0.06 -0.02 -0.07 -0.12 -0.10 -0.11 -0.29 -0.24 -0.21 15 6 -0.23 -0.05 0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 16 6 0.00 0.23 -0.22 -0.02 -0.02 0.04 0.00 0.00 0.00 17 6 0.00 0.23 0.22 -0.02 0.02 0.03 0.00 0.00 0.00 18 6 0.23 -0.05 -0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 19 1 0.23 0.21 -0.32 -0.24 0.02 0.15 -0.11 0.04 0.07 20 1 -0.25 0.20 0.34 -0.25 -0.02 0.15 -0.11 -0.03 0.07 21 8 0.00 -0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.03 -0.13 0.07 0.00 0.00 0.01 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.07 0.00 0.00 0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 883.8211 887.4951 967.6602 Red. masses -- 1.1587 1.5777 1.3643 Frc consts -- 0.5333 0.7322 0.7527 IR Inten -- 15.3050 0.6143 0.0108 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.05 0.08 0.04 0.02 -0.02 -0.03 -0.06 2 6 -0.05 -0.01 0.04 -0.07 0.04 -0.03 0.02 -0.03 0.05 3 6 -0.02 0.01 0.01 -0.02 -0.09 0.01 -0.02 0.04 0.01 4 6 0.01 0.01 0.01 -0.03 0.02 0.06 0.02 -0.01 -0.06 5 6 0.02 -0.01 0.00 0.03 0.03 -0.06 -0.02 -0.02 0.07 6 6 -0.01 -0.03 0.01 0.03 -0.08 -0.01 0.00 0.03 -0.01 7 1 -0.17 0.04 0.06 0.54 -0.19 -0.29 0.25 -0.02 -0.18 8 1 -0.03 0.07 0.06 0.04 0.01 -0.11 -0.03 0.01 0.05 9 1 -0.04 -0.07 0.08 -0.02 0.04 0.08 0.02 -0.03 -0.04 10 1 -0.28 -0.08 0.12 -0.47 -0.17 0.26 -0.13 0.00 0.10 11 1 0.27 0.05 -0.27 -0.06 0.00 0.18 -0.16 -0.01 0.06 12 1 0.27 -0.06 -0.30 0.01 0.01 -0.13 0.10 -0.01 -0.01 13 1 -0.07 0.08 -0.04 -0.12 0.02 -0.19 0.09 0.03 0.18 14 1 -0.05 -0.07 0.00 0.14 0.05 0.20 -0.10 0.00 -0.17 15 6 0.01 0.00 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.01 16 6 0.00 0.03 -0.02 0.00 0.04 -0.02 0.06 -0.01 -0.02 17 6 -0.01 -0.02 -0.01 0.00 0.05 0.02 -0.06 0.00 0.03 18 6 0.02 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 -0.01 19 1 0.39 -0.09 -0.26 -0.08 0.11 0.06 -0.44 0.18 0.31 20 1 0.41 0.12 -0.28 -0.05 0.07 0.03 0.48 0.22 -0.35 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7010 983.1641 1000.6756 Red. masses -- 1.3237 1.5234 2.0392 Frc consts -- 0.7440 0.8676 1.2031 IR Inten -- 1.0984 3.7873 0.2108 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.03 0.10 0.01 -0.11 -0.07 -0.07 -0.07 2 6 0.01 0.01 -0.06 -0.10 0.01 0.11 0.07 -0.07 0.07 3 6 -0.06 0.03 0.03 0.01 0.01 -0.01 -0.02 0.14 0.01 4 6 0.03 0.04 0.04 0.02 0.00 -0.02 -0.06 -0.04 -0.03 5 6 0.03 -0.03 0.02 -0.02 -0.01 0.02 0.06 -0.05 0.04 6 6 -0.06 -0.05 0.03 -0.01 0.00 0.01 0.01 0.14 0.00 7 1 0.35 -0.06 -0.26 -0.09 0.02 0.02 0.40 0.05 -0.33 8 1 -0.03 0.17 0.05 -0.01 0.00 0.07 0.02 -0.09 -0.18 9 1 -0.04 -0.16 0.06 0.01 -0.01 -0.06 -0.02 -0.12 0.19 10 1 0.41 0.05 -0.32 0.11 0.02 -0.04 -0.35 0.05 0.28 11 1 -0.15 0.01 0.11 -0.46 -0.04 0.45 -0.03 -0.10 -0.08 12 1 -0.22 0.00 0.14 0.45 -0.05 -0.44 0.01 -0.11 0.09 13 1 -0.04 0.15 0.04 0.06 0.00 0.10 -0.08 -0.13 -0.12 14 1 -0.01 -0.14 0.09 -0.06 -0.01 -0.09 0.08 -0.14 0.14 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 -0.02 16 6 -0.01 0.00 0.03 -0.02 0.00 0.01 -0.05 0.01 0.04 17 6 0.00 0.00 0.03 0.02 0.00 -0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.01 19 1 0.29 -0.20 -0.23 0.16 -0.10 -0.13 0.29 -0.11 -0.18 20 1 0.21 0.17 -0.17 -0.13 -0.08 0.11 -0.25 -0.08 0.15 21 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1055.0856 1063.7835 1071.4976 Red. masses -- 1.6198 2.0489 2.0756 Frc consts -- 1.0624 1.3661 1.4041 IR Inten -- 0.3730 1.1480 14.4955 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.06 -0.01 0.02 -0.02 -0.01 0.01 -0.02 2 6 -0.02 0.00 -0.06 -0.01 -0.02 -0.01 0.01 0.01 0.02 3 6 -0.05 0.04 0.02 0.01 0.06 -0.07 0.00 -0.03 0.01 4 6 0.13 0.00 0.03 0.03 0.14 0.11 -0.02 0.00 -0.03 5 6 -0.13 -0.01 -0.02 0.03 -0.14 0.12 0.02 0.00 0.03 6 6 0.05 0.03 -0.03 0.01 -0.07 -0.07 0.00 -0.03 -0.01 7 1 0.17 -0.02 -0.18 -0.31 0.08 -0.40 -0.06 -0.01 0.06 8 1 0.01 -0.11 0.46 0.01 0.18 0.06 -0.02 0.09 -0.11 9 1 -0.01 -0.13 -0.45 0.01 -0.16 0.09 0.02 0.08 0.11 10 1 -0.18 -0.02 0.15 -0.30 -0.08 -0.41 0.05 -0.02 -0.06 11 1 0.16 -0.16 0.06 -0.06 0.16 -0.10 -0.08 0.11 -0.04 12 1 -0.16 -0.17 -0.06 -0.05 -0.14 -0.09 0.08 0.11 0.03 13 1 0.20 -0.05 0.24 0.03 -0.17 0.08 0.00 0.05 0.03 14 1 -0.19 -0.04 -0.23 0.04 0.18 0.08 0.01 0.05 -0.03 15 6 0.00 0.00 -0.02 0.00 0.01 0.02 -0.03 -0.03 -0.06 16 6 -0.01 0.00 0.04 -0.02 0.01 -0.04 0.08 -0.03 0.08 17 6 0.01 0.00 -0.04 -0.02 -0.01 -0.04 -0.07 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.06 19 1 0.19 0.02 -0.03 -0.14 0.20 0.14 0.46 0.38 0.23 20 1 -0.19 0.02 0.03 -0.11 -0.20 0.13 -0.46 0.38 -0.23 21 8 0.00 0.02 0.00 0.02 0.00 0.01 0.00 0.18 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.7644 1100.4908 1103.2153 Red. masses -- 1.1116 5.9553 1.7566 Frc consts -- 0.7878 4.2494 1.2597 IR Inten -- 4.2419 1.9307 13.4092 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.01 0.02 0.05 0.00 0.01 2 6 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.05 0.00 -0.01 3 6 -0.01 0.01 0.01 0.00 -0.04 -0.02 0.07 0.07 -0.08 4 6 0.00 -0.02 -0.01 0.01 0.04 0.00 -0.03 -0.01 0.10 5 6 0.00 0.02 -0.01 0.00 -0.04 0.02 0.03 -0.01 -0.09 6 6 -0.01 -0.01 0.02 0.02 0.02 -0.04 -0.07 0.08 0.08 7 1 0.13 -0.01 0.04 -0.27 -0.01 -0.15 -0.18 0.11 -0.01 8 1 -0.01 0.02 -0.02 0.01 0.02 0.00 0.07 -0.25 0.09 9 1 -0.02 -0.03 -0.03 0.03 0.04 0.03 -0.07 -0.25 -0.09 10 1 0.13 0.01 0.04 -0.30 -0.02 -0.15 0.14 0.11 -0.01 11 1 -0.01 -0.01 0.01 0.01 0.07 -0.04 0.14 -0.34 0.20 12 1 -0.01 0.00 0.00 0.04 0.01 0.01 -0.15 -0.34 -0.20 13 1 0.00 0.10 0.04 0.01 -0.16 -0.04 -0.13 -0.18 -0.29 14 1 0.01 -0.11 0.05 -0.02 0.20 -0.11 0.12 -0.15 0.28 15 6 0.02 0.00 0.00 -0.02 -0.07 -0.04 -0.01 -0.01 0.00 16 6 -0.03 0.03 -0.01 0.25 -0.02 0.22 0.05 -0.02 0.00 17 6 -0.03 -0.03 -0.02 0.26 0.02 0.22 -0.04 -0.02 0.02 18 6 0.03 0.00 0.00 -0.02 0.08 -0.05 0.00 -0.01 0.00 19 1 0.32 0.55 0.24 0.26 0.03 0.26 -0.11 0.12 0.17 20 1 0.32 -0.55 0.23 0.27 -0.08 0.30 0.10 0.13 -0.15 21 8 -0.03 0.00 -0.02 -0.24 -0.01 -0.18 -0.01 0.05 -0.01 22 8 0.00 -0.02 0.00 -0.07 0.15 -0.05 0.00 -0.01 0.00 23 8 0.00 0.02 0.00 -0.07 -0.14 -0.05 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1159.5117 1167.0223 1179.8155 Red. masses -- 1.1628 1.1574 1.2236 Frc consts -- 0.9211 0.9288 1.0035 IR Inten -- 0.4246 2.7296 0.4751 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.02 2 6 0.03 -0.02 0.03 0.00 -0.01 0.00 -0.04 0.02 -0.02 3 6 0.02 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 -0.04 4 6 -0.05 0.00 -0.02 -0.08 0.00 0.01 0.01 -0.02 0.04 5 6 -0.04 0.00 -0.02 0.08 0.00 -0.01 0.01 0.02 0.04 6 6 0.02 0.04 0.00 0.01 0.00 -0.01 0.02 -0.04 -0.04 7 1 -0.13 -0.02 -0.09 0.08 0.00 0.14 0.19 0.06 0.37 8 1 -0.08 0.34 -0.30 0.07 -0.42 0.08 -0.02 0.10 0.00 9 1 -0.09 -0.37 -0.30 -0.07 -0.39 -0.06 -0.02 -0.10 0.00 10 1 -0.13 0.02 -0.10 -0.08 0.00 -0.14 0.19 -0.06 0.36 11 1 0.05 -0.01 0.04 0.01 -0.05 0.01 -0.21 0.41 -0.22 12 1 0.05 0.01 0.04 -0.02 -0.04 -0.01 -0.22 -0.41 -0.22 13 1 0.08 0.39 0.29 0.01 0.50 0.16 0.05 0.11 0.13 14 1 0.08 -0.36 0.28 -0.01 0.52 -0.18 0.05 -0.11 0.13 15 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 16 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 -0.07 -0.03 0.00 0.02 0.00 -0.01 -0.10 -0.04 0.02 20 1 -0.07 0.03 0.00 -0.02 0.00 0.01 -0.10 0.04 0.02 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1195.4023 1200.2665 1213.0082 Red. masses -- 1.1211 1.5324 3.4953 Frc consts -- 0.9439 1.3007 3.0301 IR Inten -- 22.0135 1.3813 262.7185 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.08 0.04 0.05 0.00 0.01 0.01 2 6 0.00 -0.02 0.01 0.08 -0.04 0.05 0.00 0.01 -0.01 3 6 0.01 0.01 0.02 -0.04 -0.09 0.02 -0.02 -0.01 0.00 4 6 0.02 0.01 -0.02 0.00 -0.04 -0.03 -0.01 -0.01 0.00 5 6 -0.02 0.01 0.02 0.00 0.04 -0.03 0.01 -0.01 0.00 6 6 -0.01 0.01 -0.02 -0.03 0.09 0.02 0.02 -0.01 0.00 7 1 0.32 0.01 0.49 -0.10 -0.11 -0.19 -0.13 -0.02 -0.26 8 1 -0.04 0.21 -0.07 0.01 -0.03 -0.06 0.02 -0.13 0.06 9 1 0.04 0.21 0.07 0.01 0.03 -0.06 -0.02 -0.13 -0.06 10 1 -0.32 0.01 -0.49 -0.11 0.11 -0.20 0.13 -0.02 0.26 11 1 0.12 -0.28 0.10 -0.21 0.54 -0.09 -0.06 0.17 -0.06 12 1 -0.12 -0.26 -0.09 -0.22 -0.55 -0.09 0.06 0.16 0.06 13 1 0.00 0.01 0.02 -0.07 -0.12 -0.16 0.02 0.05 0.04 14 1 0.00 0.00 -0.02 -0.07 0.12 -0.17 -0.02 0.05 -0.04 15 6 0.02 -0.03 0.02 0.01 0.01 -0.01 0.12 -0.15 0.11 16 6 0.00 0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.05 -0.02 17 6 0.01 0.01 0.01 -0.03 0.02 0.00 0.01 0.05 0.02 18 6 -0.02 -0.03 -0.02 0.00 -0.01 -0.01 -0.13 -0.15 -0.12 19 1 -0.04 -0.05 -0.03 0.10 0.01 -0.03 -0.31 -0.35 -0.19 20 1 0.04 -0.05 0.03 0.10 -0.02 -0.03 0.31 -0.35 0.19 21 8 0.00 0.05 0.00 0.01 0.00 0.01 0.00 0.28 0.00 22 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 23 8 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1239.4194 1307.2288 1333.8408 Red. masses -- 1.1098 2.7317 1.3344 Frc consts -- 1.0045 2.7504 1.3987 IR Inten -- 2.6482 3.2384 0.1094 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.04 -0.06 0.02 2 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.04 -0.06 -0.02 3 6 -0.01 -0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.02 -0.07 4 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.04 0.00 5 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 6 6 -0.01 0.01 -0.01 0.02 0.01 0.01 0.04 0.02 0.07 7 1 0.13 0.00 0.25 0.04 0.00 0.02 0.19 0.02 0.30 8 1 -0.05 0.39 -0.27 0.02 -0.07 0.04 0.05 -0.22 0.16 9 1 -0.05 -0.40 -0.27 -0.02 -0.06 -0.03 -0.05 -0.22 -0.16 10 1 0.13 0.00 0.25 -0.04 0.00 -0.02 -0.19 0.02 -0.30 11 1 0.04 -0.07 0.04 -0.04 0.09 -0.03 -0.19 0.39 -0.14 12 1 0.04 0.07 0.04 0.05 0.09 0.03 0.19 0.39 0.14 13 1 -0.07 -0.35 -0.21 0.02 -0.04 0.00 -0.02 -0.22 -0.13 14 1 -0.06 0.35 -0.21 -0.02 -0.04 0.00 0.02 -0.22 0.13 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 -0.01 0.00 -0.01 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.02 0.01 0.02 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.02 0.01 -0.02 18 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 0.01 0.00 0.01 19 1 0.05 0.00 -0.01 0.20 0.57 0.20 -0.03 -0.05 -0.01 20 1 0.05 0.00 -0.01 -0.20 0.57 -0.19 0.03 -0.05 0.01 21 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1394.4953 1399.3832 1406.4666 Red. masses -- 8.0321 1.1165 3.3027 Frc consts -- 9.2026 1.2882 3.8493 IR Inten -- 226.7847 5.1287 2.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.02 0.01 2 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 0.01 3 6 -0.01 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.09 0.03 4 6 0.00 -0.03 -0.01 0.01 0.06 0.03 -0.03 0.28 -0.12 5 6 0.00 0.02 -0.01 -0.01 0.05 -0.03 -0.03 -0.28 -0.12 6 6 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.10 0.03 7 1 0.00 -0.01 -0.03 0.00 -0.02 0.02 0.11 -0.07 0.34 8 1 -0.08 0.06 0.14 0.23 -0.25 -0.38 0.01 -0.24 0.33 9 1 -0.07 -0.05 0.14 -0.23 -0.25 0.40 0.03 0.25 0.30 10 1 0.00 0.01 -0.03 0.00 -0.02 -0.01 0.12 0.07 0.34 11 1 0.01 -0.01 0.02 0.03 -0.06 0.02 -0.04 0.10 0.01 12 1 0.01 0.01 0.02 -0.03 -0.06 -0.02 -0.04 -0.10 0.01 13 1 0.11 -0.09 0.05 0.35 -0.26 0.20 0.10 0.17 0.21 14 1 0.12 0.10 0.05 -0.34 -0.25 -0.19 0.13 -0.16 0.23 15 6 0.32 -0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.11 -0.01 -0.09 0.00 0.00 0.00 -0.01 -0.02 0.00 17 6 -0.11 0.01 -0.10 0.00 0.00 0.00 -0.01 0.02 0.00 18 6 0.32 0.22 0.26 0.00 0.00 0.00 0.01 0.00 0.00 19 1 -0.23 -0.23 -0.19 0.00 -0.01 -0.01 0.04 -0.01 -0.01 20 1 -0.23 0.23 -0.19 0.00 -0.01 0.00 0.03 0.01 -0.01 21 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1412.7799 1439.5166 1440.0572 Red. masses -- 1.1437 5.3313 2.3137 Frc consts -- 1.3450 6.5090 2.8269 IR Inten -- 1.7257 71.8044 5.4214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.06 0.11 -0.05 -0.03 0.03 -0.02 2 6 0.01 0.00 0.01 -0.05 -0.09 -0.04 0.04 0.06 0.03 3 6 0.00 0.00 -0.01 0.03 0.01 0.22 0.01 -0.08 0.05 4 6 -0.01 -0.05 -0.04 -0.02 0.04 -0.14 -0.05 0.10 -0.16 5 6 -0.01 0.05 -0.04 0.00 0.01 -0.04 0.05 0.10 0.18 6 6 0.00 0.00 -0.01 0.02 -0.05 0.17 -0.02 -0.07 -0.10 7 1 -0.01 0.00 -0.02 0.09 -0.03 -0.16 -0.06 -0.06 0.00 8 1 -0.24 0.25 0.40 -0.08 0.08 0.08 -0.01 -0.34 0.32 9 1 -0.23 -0.24 0.39 -0.07 -0.25 -0.09 0.02 -0.31 -0.31 10 1 -0.01 0.01 -0.02 0.11 0.00 -0.14 0.03 -0.07 0.03 11 1 0.01 -0.01 0.01 0.00 0.05 -0.06 0.11 -0.24 0.08 12 1 0.01 0.01 0.01 -0.06 -0.17 -0.09 -0.11 -0.22 -0.06 13 1 0.35 -0.25 0.19 -0.01 -0.31 -0.19 -0.15 -0.26 -0.22 14 1 0.36 0.26 0.20 0.07 0.16 -0.06 0.14 -0.31 0.25 15 6 -0.01 0.01 -0.02 -0.02 -0.02 0.03 0.00 0.00 0.00 16 6 0.00 -0.02 0.01 0.09 0.35 -0.02 -0.02 -0.04 0.00 17 6 0.00 0.02 0.01 0.09 -0.34 -0.03 0.00 0.04 0.00 18 6 -0.01 -0.01 -0.02 -0.02 0.02 0.03 0.00 0.00 0.00 19 1 0.04 0.01 0.01 -0.32 0.04 -0.09 0.06 -0.01 -0.01 20 1 0.04 -0.01 0.01 -0.33 -0.04 -0.08 0.02 0.00 0.03 21 8 0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1539.0870 1650.2538 1670.7602 Red. masses -- 4.8634 8.1288 9.1175 Frc consts -- 6.7876 13.0431 14.9953 IR Inten -- 2.3890 17.3392 13.6649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.16 -0.09 0.25 -0.18 0.22 -0.09 0.52 -0.08 2 6 -0.11 0.16 -0.10 -0.25 -0.18 -0.22 -0.10 -0.52 -0.07 3 6 0.19 0.04 0.24 0.25 0.12 0.30 0.04 0.10 0.09 4 6 -0.03 0.02 -0.08 -0.04 0.02 -0.09 0.01 -0.02 -0.01 5 6 -0.03 -0.02 -0.08 0.04 0.02 0.09 0.01 0.02 -0.01 6 6 0.19 -0.03 0.23 -0.26 0.13 -0.30 0.04 -0.10 0.09 7 1 -0.24 0.07 -0.25 -0.05 0.13 -0.14 0.17 0.06 0.15 8 1 -0.03 0.15 -0.16 0.01 0.04 -0.16 0.01 0.05 -0.06 9 1 -0.03 -0.14 -0.16 -0.01 0.05 0.16 0.01 -0.05 -0.06 10 1 -0.24 -0.06 -0.25 0.06 0.13 0.15 0.17 -0.06 0.15 11 1 -0.25 0.14 -0.21 -0.03 0.32 0.02 0.18 0.01 0.08 12 1 -0.25 -0.14 -0.21 0.03 0.32 -0.01 0.18 -0.01 0.08 13 1 0.00 -0.10 -0.06 0.03 0.00 0.04 -0.03 -0.06 -0.07 14 1 0.00 0.10 -0.06 -0.03 0.00 -0.04 -0.03 0.06 -0.07 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.02 -0.17 -0.01 0.01 -0.01 -0.01 0.02 -0.24 -0.03 17 6 -0.02 0.17 -0.01 -0.01 -0.01 0.01 0.02 0.24 -0.03 18 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.11 -0.02 0.05 0.01 0.01 0.00 0.03 -0.02 0.15 20 1 0.11 0.02 0.05 -0.01 0.01 0.00 0.03 0.02 0.15 21 8 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 22 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 23 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 52 53 54 A A A Frequencies -- 2097.7554 2173.8080 2982.9954 Red. masses -- 13.1535 12.8848 1.0873 Frc consts -- 34.1037 35.8731 5.7005 IR Inten -- 617.4305 226.3912 0.0152 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.15 9 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.41 0.17 -0.15 10 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.33 -0.18 -0.37 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.00 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 0.00 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.01 0.06 -0.04 0.00 0.00 0.00 20 1 0.00 0.02 -0.03 -0.02 -0.06 -0.04 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3005.7150 3072.4077 3073.8402 Red. masses -- 1.0944 1.0476 1.0514 Frc consts -- 5.8254 5.8266 5.8528 IR Inten -- 17.8005 11.8844 5.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.06 0.00 0.02 -0.01 -0.02 -0.03 -0.01 -0.03 -0.04 5 6 -0.06 0.00 0.02 -0.02 0.02 -0.04 0.01 -0.02 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.40 0.17 0.15 0.41 0.15 0.12 0.55 0.20 0.16 9 1 0.39 -0.16 0.14 0.56 -0.20 0.16 -0.40 0.14 -0.11 10 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.34 0.18 -0.37 -0.36 -0.16 0.35 0.26 0.12 -0.26 14 1 0.34 -0.19 -0.38 -0.26 0.12 0.25 -0.36 0.16 0.35 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.3487 3166.9066 3187.6114 Red. masses -- 1.0789 1.0784 1.0770 Frc consts -- 6.3688 6.3725 6.4475 IR Inten -- 47.2102 11.2160 37.0615 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 -0.03 -0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.03 -0.03 0.03 3 6 -0.01 -0.07 0.01 0.00 0.03 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.00 0.01 -0.07 -0.01 0.00 -0.01 0.00 7 1 0.13 0.90 -0.09 -0.05 -0.36 0.03 0.01 0.09 -0.01 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 10 1 -0.05 0.37 0.04 -0.12 0.90 0.09 -0.01 0.09 0.01 11 1 -0.02 -0.02 -0.02 -0.09 -0.09 -0.10 0.41 0.36 0.44 12 1 0.08 -0.07 0.08 -0.05 0.05 -0.05 -0.40 0.36 -0.44 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.2528 3218.4446 3224.9730 Red. masses -- 1.0866 1.0804 1.0854 Frc consts -- 6.5484 6.5936 6.6513 IR Inten -- 58.3261 39.6121 80.3340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.13 0.01 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 0.13 0.01 0.00 -0.01 0.00 0.00 0.03 0.00 11 1 0.40 0.36 0.43 0.01 0.01 0.01 0.02 0.01 0.02 12 1 0.40 -0.36 0.44 0.00 0.00 0.00 0.02 -0.01 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.01 0.03 -0.03 17 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.02 -0.04 -0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.02 -0.03 0.25 -0.48 0.65 0.15 -0.30 0.40 20 1 -0.01 -0.02 -0.02 -0.16 -0.30 -0.40 0.26 0.48 0.65 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1474.320672059.662832684.96003 X 1.00000 0.00014 0.00168 Y -0.00014 1.00000 -0.00017 Z -0.00168 0.00017 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05875 0.04205 0.03226 Rotational constants (GHZ): 1.22412 0.87623 0.67217 1 imaginary frequencies ignored. Zero-point vibrational energy 485927.3 (Joules/Mol) 116.13940 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.03 194.85 206.59 241.13 272.16 (Kelvin) 349.29 360.63 514.81 564.84 620.81 723.28 807.50 841.89 870.06 973.01 1004.40 1036.94 1109.66 1166.66 1182.18 1271.62 1276.91 1392.25 1405.25 1414.55 1439.75 1518.03 1530.55 1541.64 1578.00 1583.36 1587.28 1668.28 1679.08 1697.49 1719.92 1726.91 1745.25 1783.25 1880.81 1919.10 2006.37 2013.40 2023.59 2032.67 2071.14 2071.92 2214.40 2374.34 2403.85 3018.20 3127.62 4291.86 4324.55 4420.50 4422.56 4554.23 4556.47 4586.26 4601.57 4630.62 4640.01 Zero-point correction= 0.185080 (Hartree/Particle) Thermal correction to Energy= 0.195085 Thermal correction to Enthalpy= 0.196029 Thermal correction to Gibbs Free Energy= 0.149426 Sum of electronic and zero-point Energies= 0.133807 Sum of electronic and thermal Energies= 0.143811 Sum of electronic and thermal Enthalpies= 0.144756 Sum of electronic and thermal Free Energies= 0.098153 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.417 39.290 98.083 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.479 Vibrational 120.640 33.329 26.167 Vibration 1 0.598 1.968 4.147 Vibration 2 0.613 1.918 2.867 Vibration 3 0.616 1.910 2.755 Vibration 4 0.624 1.882 2.462 Vibration 5 0.633 1.855 2.236 Vibration 6 0.659 1.775 1.783 Vibration 7 0.663 1.762 1.726 Vibration 8 0.733 1.559 1.132 Vibration 9 0.760 1.486 0.990 Vibration 10 0.793 1.402 0.854 Vibration 11 0.858 1.244 0.651 Vibration 12 0.917 1.115 0.521 Vibration 13 0.942 1.063 0.476 Vibration 14 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.185690D-68 -68.731212 -158.259463 Total V=0 0.250877D+17 16.399461 37.761154 Vib (Bot) 0.194520D-82 -82.711037 -190.449200 Vib (Bot) 1 0.293699D+01 0.467902 1.077384 Vib (Bot) 2 0.150325D+01 0.177032 0.407632 Vib (Bot) 3 0.141470D+01 0.150666 0.346921 Vib (Bot) 4 0.120342D+01 0.080415 0.185163 Vib (Bot) 5 0.105837D+01 0.024637 0.056729 Vib (Bot) 6 0.806674D+00 -0.093302 -0.214836 Vib (Bot) 7 0.778425D+00 -0.108783 -0.250483 Vib (Bot) 8 0.512994D+00 -0.289888 -0.667491 Vib (Bot) 9 0.456456D+00 -0.340601 -0.784263 Vib (Bot) 10 0.403340D+00 -0.394328 -0.907974 Vib (Bot) 11 0.326153D+00 -0.486579 -1.120390 Vib (Bot) 12 0.276590D+00 -0.558164 -1.285220 Vib (Bot) 13 0.259075D+00 -0.586574 -1.350638 Vib (Bot) 14 0.245725D+00 -0.609551 -1.403543 Vib (V=0) 0.262806D+03 2.419636 5.571417 Vib (V=0) 1 0.347924D+01 0.541485 1.246815 Vib (V=0) 2 0.208423D+01 0.318945 0.734398 Vib (V=0) 3 0.200046D+01 0.301130 0.693378 Vib (V=0) 4 0.180315D+01 0.256033 0.589537 Vib (V=0) 5 0.167053D+01 0.222855 0.513142 Vib (V=0) 6 0.144906D+01 0.161088 0.370918 Vib (V=0) 7 0.142517D+01 0.153868 0.354293 Vib (V=0) 8 0.121635D+01 0.085060 0.195858 Vib (V=0) 9 0.117702D+01 0.070783 0.162983 Vib (V=0) 10 0.114240D+01 0.057820 0.133135 Vib (V=0) 11 0.109697D+01 0.040196 0.092554 Vib (V=0) 12 0.107140D+01 0.029953 0.068969 Vib (V=0) 13 0.106313D+01 0.026588 0.061221 Vib (V=0) 14 0.105712D+01 0.024124 0.055546 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.102214D+07 6.009509 13.837407 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037966 -0.000017601 0.000006611 2 6 0.000051988 0.000051195 -0.000018685 3 6 0.001035728 -0.004178310 0.013148086 4 6 0.000068543 0.000018301 -0.000004686 5 6 0.000026193 -0.000015507 -0.000022799 6 6 0.001054655 0.004234291 0.013636713 7 1 0.000038493 0.000000513 0.000008614 8 1 -0.000020354 0.000003106 -0.000006886 9 1 -0.000015599 0.000006030 -0.000000281 10 1 0.000021411 -0.000006618 -0.000012788 11 1 -0.000004152 -0.000016845 0.000004990 12 1 -0.000004526 0.000001504 -0.000004691 13 1 -0.000004974 0.000005779 0.000010942 14 1 -0.000014776 -0.000001949 0.000009045 15 6 -0.000016390 0.000001148 0.000014439 16 6 -0.001158430 0.004114207 -0.013138928 17 6 -0.001042815 -0.004143199 -0.013644722 18 6 -0.000006058 -0.000044842 0.000011998 19 1 -0.000002706 -0.000008583 -0.000008566 20 1 -0.000016750 -0.000026686 -0.000001608 21 8 -0.000017814 0.000031535 0.000004992 22 8 -0.000007960 -0.000016941 0.000011546 23 8 -0.000001674 0.000009471 -0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.013644722 RMS 0.003387445 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014061259 RMS 0.001610800 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00618 0.00867 0.01093 0.01265 Eigenvalues --- 0.01319 0.01586 0.01875 0.02060 0.02526 Eigenvalues --- 0.02678 0.02852 0.03685 0.03889 0.04148 Eigenvalues --- 0.04213 0.04404 0.04685 0.05541 0.06677 Eigenvalues --- 0.07363 0.07723 0.07949 0.08450 0.08644 Eigenvalues --- 0.09091 0.10208 0.10534 0.11140 0.12846 Eigenvalues --- 0.13333 0.14670 0.17004 0.17549 0.19612 Eigenvalues --- 0.24566 0.28155 0.30123 0.31508 0.31644 Eigenvalues --- 0.31952 0.32415 0.34338 0.35335 0.35532 Eigenvalues --- 0.35739 0.36035 0.36565 0.37999 0.39710 Eigenvalues --- 0.40800 0.41663 0.42134 0.44379 0.46367 Eigenvalues --- 0.50121 0.53498 0.64475 0.71128 1.17483 Eigenvalues --- 1.186901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 58.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023282 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61444 0.00015 0.00000 0.00005 0.00005 2.61449 R2 2.66232 -0.00001 0.00000 0.00009 0.00009 2.66241 R3 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 R4 2.66382 0.00052 0.00000 0.00012 0.00012 2.66394 R5 2.07725 0.00000 0.00000 -0.00003 -0.00003 2.07722 R6 5.09499 -0.00101 0.00000 -0.00037 -0.00037 5.09462 R7 2.81815 0.00007 0.00000 -0.00019 -0.00019 2.81796 R8 2.08282 0.00000 0.00000 0.00002 0.00002 2.08283 R9 4.02490 -0.01024 0.00000 0.00000 0.00000 4.02490 R10 4.60816 -0.00251 0.00000 -0.00027 -0.00027 4.60789 R11 2.87721 -0.00016 0.00000 0.00005 0.00005 2.87726 R12 2.12415 0.00001 0.00000 0.00006 0.00006 2.12420 R13 2.12720 -0.00001 0.00000 -0.00001 -0.00001 2.12720 R14 2.81692 -0.00024 0.00000 -0.00006 -0.00006 2.81686 R15 2.12430 0.00001 0.00000 0.00004 0.00004 2.12433 R16 2.12734 -0.00001 0.00000 -0.00004 -0.00004 2.12730 R17 2.08240 0.00000 0.00000 0.00002 0.00002 2.08242 R18 4.05362 -0.01406 0.00000 0.00000 0.00000 4.05362 R19 2.81128 0.00002 0.00000 0.00005 0.00005 2.81133 R20 2.66227 0.00000 0.00000 -0.00004 -0.00004 2.66223 R21 2.30721 0.00001 0.00000 0.00001 0.00001 2.30722 R22 2.69482 0.00002 0.00000 -0.00014 -0.00014 2.69468 R23 2.06658 0.00024 0.00000 -0.00002 -0.00002 2.06656 R24 2.80904 0.00005 0.00000 0.00015 0.00015 2.80918 R25 2.06574 0.00000 0.00000 0.00000 0.00000 2.06574 R26 2.66317 0.00004 0.00000 0.00009 0.00009 2.66326 R27 2.30730 0.00002 0.00000 0.00000 0.00000 2.30730 A1 2.05804 0.00033 0.00000 0.00001 0.00001 2.05805 A2 2.11441 -0.00014 0.00000 0.00017 0.00017 2.11458 A3 2.10108 -0.00020 0.00000 -0.00017 -0.00017 2.10091 A4 2.05772 -0.00049 0.00000 -0.00011 -0.00011 2.05761 A5 2.11479 -0.00023 0.00000 0.00009 0.00009 2.11488 A6 1.81536 0.00003 0.00000 -0.00010 -0.00010 1.81526 A7 2.10090 0.00067 0.00000 0.00002 0.00002 2.10092 A8 1.63955 0.00038 0.00000 0.00007 0.00007 1.63961 A9 2.07221 -0.00011 0.00000 0.00004 0.00004 2.07225 A10 2.09458 0.00006 0.00000 -0.00039 -0.00039 2.09419 A11 2.02357 -0.00001 0.00000 0.00038 0.00038 2.02395 A12 2.21704 -0.00005 0.00000 0.00017 0.00017 2.21721 A13 1.42820 -0.00019 0.00000 -0.00032 -0.00032 1.42788 A14 1.97771 0.00023 0.00000 -0.00002 -0.00002 1.97770 A15 1.92051 -0.00007 0.00000 0.00012 0.00012 1.92062 A16 1.87768 -0.00006 0.00000 0.00015 0.00015 1.87783 A17 1.91935 -0.00011 0.00000 -0.00005 -0.00005 1.91931 A18 1.90660 -0.00003 0.00000 -0.00001 -0.00001 1.90659 A19 1.85762 0.00003 0.00000 -0.00021 -0.00021 1.85742 A20 1.97766 -0.00014 0.00000 0.00000 0.00000 1.97767 A21 1.91959 0.00000 0.00000 -0.00012 -0.00012 1.91947 A22 1.90667 0.00007 0.00000 -0.00001 -0.00001 1.90666 A23 1.92034 0.00006 0.00000 0.00007 0.00007 1.92041 A24 1.87792 0.00004 0.00000 0.00010 0.00010 1.87802 A25 1.85727 -0.00002 0.00000 -0.00004 -0.00004 1.85723 A26 2.07475 0.00002 0.00000 0.00005 0.00005 2.07479 A27 2.09580 -0.00005 0.00000 -0.00028 -0.00028 2.09553 A28 2.02542 0.00002 0.00000 0.00016 0.00016 2.02558 A29 1.90706 0.00000 0.00000 0.00000 0.00000 1.90706 A30 2.35171 0.00000 0.00000 -0.00005 -0.00005 2.35166 A31 2.02439 0.00001 0.00000 0.00005 0.00005 2.02444 A32 1.86154 0.00002 0.00000 0.00005 0.00005 1.86159 A33 2.09155 -0.00005 0.00000 0.00005 0.00005 2.09161 A34 2.17415 0.00008 0.00000 -0.00003 -0.00003 2.17413 A35 1.86304 -0.00001 0.00000 -0.00001 -0.00001 1.86303 A36 2.17629 0.00003 0.00000 0.00039 0.00039 2.17668 A37 2.09456 -0.00002 0.00000 -0.00035 -0.00035 2.09421 A38 1.90689 -0.00001 0.00000 -0.00004 -0.00004 1.90685 A39 2.35264 0.00001 0.00000 0.00005 0.00005 2.35269 A40 2.02363 0.00000 0.00000 -0.00001 -0.00001 2.02362 A41 1.31466 -0.00330 0.00000 0.00016 0.00016 1.31482 A42 1.06031 -0.00387 0.00000 0.00012 0.00012 1.06043 A43 1.88599 0.00001 0.00000 0.00000 0.00000 1.88599 D1 0.00188 0.00020 0.00000 0.00018 0.00018 0.00206 D2 2.99422 -0.00013 0.00000 0.00019 0.00019 2.99441 D3 1.18754 -0.00053 0.00000 0.00014 0.00014 1.18768 D4 -2.99143 0.00031 0.00000 0.00016 0.00016 -2.99127 D5 0.00091 -0.00003 0.00000 0.00017 0.00017 0.00108 D6 -1.80577 -0.00043 0.00000 0.00012 0.00012 -1.80565 D7 0.63742 0.00003 0.00000 -0.00017 -0.00017 0.63725 D8 -2.95764 0.00002 0.00000 -0.00030 -0.00030 -2.95794 D9 -2.65127 -0.00006 0.00000 -0.00012 -0.00012 -2.65139 D10 0.03685 -0.00008 0.00000 -0.00025 -0.00025 0.03660 D11 -0.64200 -0.00021 0.00000 -0.00023 -0.00023 -0.64223 D12 2.96706 -0.00006 0.00000 -0.00040 -0.00040 2.96666 D13 2.64761 0.00021 0.00000 -0.00024 -0.00024 2.64737 D14 -0.02651 0.00036 0.00000 -0.00041 -0.00041 -0.02693 D15 -0.99937 -0.00129 0.00000 0.00008 0.00008 -0.99929 D16 3.12840 -0.00118 0.00000 -0.00002 -0.00002 3.12839 D17 0.61568 0.00024 0.00000 0.00023 0.00023 0.61591 D18 2.77249 0.00021 0.00000 0.00024 0.00024 2.77274 D19 -1.49378 0.00018 0.00000 0.00015 0.00015 -1.49363 D20 -2.97477 0.00011 0.00000 0.00019 0.00019 -2.97458 D21 -0.81796 0.00009 0.00000 0.00021 0.00021 -0.81775 D22 1.19896 0.00005 0.00000 0.00011 0.00011 1.19907 D23 -1.23417 -0.00018 0.00000 0.00017 0.00017 -1.23399 D24 0.92265 -0.00021 0.00000 0.00019 0.00019 0.92284 D25 2.93956 -0.00024 0.00000 0.00009 0.00009 2.93965 D26 0.19130 0.00038 0.00000 -0.00002 -0.00002 0.19128 D27 2.22358 0.00022 0.00000 0.00026 0.00026 2.22384 D28 -0.00458 -0.00001 0.00000 -0.00016 -0.00016 -0.00473 D29 2.15279 -0.00003 0.00000 -0.00015 -0.00015 2.15263 D30 -2.09794 -0.00002 0.00000 -0.00028 -0.00028 -2.09822 D31 -2.16202 -0.00001 0.00000 -0.00026 -0.00026 -2.16228 D32 -0.00466 -0.00003 0.00000 -0.00026 -0.00026 -0.00492 D33 2.02780 -0.00002 0.00000 -0.00038 -0.00038 2.02741 D34 2.08847 0.00004 0.00000 0.00002 0.00002 2.08849 D35 -2.03735 0.00002 0.00000 0.00002 0.00002 -2.03733 D36 -0.00490 0.00003 0.00000 -0.00010 -0.00010 -0.00500 D37 -0.60815 -0.00008 0.00000 0.00014 0.00014 -0.60801 D38 2.96903 -0.00004 0.00000 0.00038 0.00038 2.96941 D39 -2.76511 -0.00002 0.00000 0.00025 0.00025 -2.76487 D40 0.81207 0.00001 0.00000 0.00048 0.00048 0.81255 D41 1.50153 -0.00005 0.00000 0.00020 0.00020 1.50173 D42 -1.20447 -0.00002 0.00000 0.00043 0.00043 -1.20404 D43 -0.01450 0.00004 0.00000 0.00014 0.00014 -0.01436 D44 -2.60969 -0.00006 0.00000 0.00003 0.00003 -2.60966 D45 3.13366 0.00004 0.00000 0.00025 0.00025 3.13391 D46 0.53847 -0.00006 0.00000 0.00013 0.00013 0.53861 D47 0.02143 -0.00002 0.00000 0.00000 0.00000 0.02143 D48 -3.12535 -0.00003 0.00000 -0.00009 -0.00009 -3.12544 D49 0.00208 -0.00004 0.00000 -0.00021 -0.00021 0.00187 D50 -2.57244 -0.00002 0.00000 -0.00012 -0.00012 -2.57256 D51 2.56443 0.00001 0.00000 -0.00006 -0.00006 2.56437 D52 -0.01009 0.00004 0.00000 0.00004 0.00004 -0.01005 D53 -2.33745 -0.00049 0.00000 0.00007 0.00007 -2.33738 D54 -1.81192 0.00032 0.00000 0.00009 0.00009 -1.81183 D55 1.45335 -0.00057 0.00000 -0.00010 -0.00010 1.45325 D56 1.97888 0.00023 0.00000 -0.00008 -0.00008 1.97880 D57 0.01097 0.00003 0.00000 0.00022 0.00022 0.01119 D58 -3.13792 0.00001 0.00000 0.00040 0.00040 -3.13752 D59 2.61733 0.00002 0.00000 0.00041 0.00041 2.61774 D60 -0.53156 0.00001 0.00000 0.00059 0.00059 -0.53097 D61 -0.02011 0.00000 0.00000 -0.00013 -0.00013 -0.02024 D62 3.12724 0.00001 0.00000 -0.00028 -0.00028 3.12697 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-8.781740D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3835 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4088 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0993 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4096 -DE/DX = 0.0005 ! ! R5 R(2,12) 1.0992 -DE/DX = 0.0 ! ! R6 R(2,19) 2.6962 -DE/DX = -0.001 ! ! R7 R(3,4) 1.4913 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.1022 -DE/DX = 0.0 ! ! R9 R(3,16) 2.1299 -DE/DX = -0.0102 ! ! R10 R(3,19) 2.4385 -DE/DX = -0.0025 ! ! R11 R(4,5) 1.5226 -DE/DX = -0.0002 ! ! R12 R(4,8) 1.1241 -DE/DX = 0.0 ! ! R13 R(4,14) 1.1257 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4907 -DE/DX = -0.0002 ! ! R15 R(5,9) 1.1241 -DE/DX = 0.0 ! ! R16 R(5,13) 1.1257 -DE/DX = 0.0 ! ! R17 R(6,10) 1.102 -DE/DX = 0.0 ! ! R18 R(6,17) 2.1451 -DE/DX = -0.0141 ! ! R19 R(15,16) 1.4877 -DE/DX = 0.0 ! ! R20 R(15,21) 1.4088 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2209 -DE/DX = 0.0 ! ! R22 R(16,17) 1.426 -DE/DX = 0.0 ! ! R23 R(16,19) 1.0936 -DE/DX = 0.0002 ! ! R24 R(17,18) 1.4865 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0931 -DE/DX = 0.0 ! ! R26 R(18,21) 1.4093 -DE/DX = 0.0 ! ! R27 R(18,22) 1.221 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9172 -DE/DX = 0.0003 ! ! A2 A(2,1,11) 121.1469 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 120.3831 -DE/DX = -0.0002 ! ! A4 A(1,2,3) 117.8986 -DE/DX = -0.0005 ! ! A5 A(1,2,12) 121.1685 -DE/DX = -0.0002 ! ! A6 A(1,2,19) 104.0127 -DE/DX = 0.0 ! ! A7 A(3,2,12) 120.3729 -DE/DX = 0.0007 ! ! A8 A(12,2,19) 93.9391 -DE/DX = 0.0004 ! ! A9 A(2,3,4) 118.729 -DE/DX = -0.0001 ! ! A10 A(2,3,7) 120.0106 -DE/DX = 0.0001 ! ! A11 A(4,3,7) 115.9421 -DE/DX = 0.0 ! ! A12 A(4,3,19) 127.0273 -DE/DX = 0.0 ! ! A13 A(7,3,19) 81.8296 -DE/DX = -0.0002 ! ! A14 A(3,4,5) 113.3147 -DE/DX = 0.0002 ! ! A15 A(3,4,8) 110.0369 -DE/DX = -0.0001 ! ! A16 A(3,4,14) 107.5833 -DE/DX = -0.0001 ! ! A17 A(5,4,8) 109.9709 -DE/DX = -0.0001 ! ! A18 A(5,4,14) 109.2399 -DE/DX = 0.0 ! ! A19 A(8,4,14) 106.434 -DE/DX = 0.0 ! ! A20 A(4,5,6) 113.3118 -DE/DX = -0.0001 ! ! A21 A(4,5,9) 109.9843 -DE/DX = 0.0 ! ! A22 A(4,5,13) 109.2444 -DE/DX = 0.0001 ! ! A23 A(6,5,9) 110.0272 -DE/DX = 0.0001 ! ! A24 A(6,5,13) 107.5967 -DE/DX = 0.0 ! ! A25 A(9,5,13) 106.414 -DE/DX = 0.0 ! ! A26 A(1,6,5) 118.8743 -DE/DX = 0.0 ! ! A27 A(1,6,10) 120.0807 -DE/DX = 0.0 ! ! A28 A(5,6,10) 116.0481 -DE/DX = 0.0 ! ! A29 A(16,15,21) 109.2666 -DE/DX = 0.0 ! ! A30 A(16,15,23) 134.7433 -DE/DX = 0.0 ! ! A31 A(21,15,23) 115.9892 -DE/DX = 0.0 ! ! A32 A(15,16,17) 106.6584 -DE/DX = 0.0 ! ! A33 A(15,16,19) 119.8372 -DE/DX = -0.0001 ! ! A34 A(17,16,19) 124.5699 -DE/DX = 0.0001 ! ! A35 A(16,17,18) 106.7441 -DE/DX = 0.0 ! ! A36 A(16,17,20) 124.692 -DE/DX = 0.0 ! ! A37 A(18,17,20) 120.0097 -DE/DX = 0.0 ! ! A38 A(17,18,21) 109.257 -DE/DX = 0.0 ! ! A39 A(17,18,22) 134.7965 -DE/DX = 0.0 ! ! A40 A(21,18,22) 115.9453 -DE/DX = 0.0 ! ! A41 A(2,19,16) 75.3242 -DE/DX = -0.0033 ! ! A42 A(3,19,16) 60.7512 -DE/DX = -0.0039 ! ! A43 A(15,21,18) 108.0595 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.1076 -DE/DX = 0.0002 ! ! D2 D(6,1,2,12) 171.556 -DE/DX = -0.0001 ! ! D3 D(6,1,2,19) 68.041 -DE/DX = -0.0005 ! ! D4 D(11,1,2,3) -171.3963 -DE/DX = 0.0003 ! ! D5 D(11,1,2,12) 0.0521 -DE/DX = 0.0 ! ! D6 D(11,1,2,19) -103.4629 -DE/DX = -0.0004 ! ! D7 D(2,1,6,5) 36.5218 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -169.4603 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -151.9067 -DE/DX = -0.0001 ! ! D10 D(11,1,6,10) 2.1112 -DE/DX = -0.0001 ! ! D11 D(1,2,3,4) -36.7837 -DE/DX = -0.0002 ! ! D12 D(1,2,3,7) 170.0001 -DE/DX = -0.0001 ! ! D13 D(12,2,3,4) 151.697 -DE/DX = 0.0002 ! ! D14 D(12,2,3,7) -1.5192 -DE/DX = 0.0004 ! ! D15 D(1,2,19,16) -57.2597 -DE/DX = -0.0013 ! ! D16 D(12,2,19,16) 179.2443 -DE/DX = -0.0012 ! ! D17 D(2,3,4,5) 35.2759 -DE/DX = 0.0002 ! ! D18 D(2,3,4,8) 158.8522 -DE/DX = 0.0002 ! ! D19 D(2,3,4,14) -85.587 -DE/DX = 0.0002 ! ! D20 D(7,3,4,5) -170.4418 -DE/DX = 0.0001 ! ! D21 D(7,3,4,8) -46.8654 -DE/DX = 0.0001 ! ! D22 D(7,3,4,14) 68.6954 -DE/DX = 0.0001 ! ! D23 D(19,3,4,5) -70.7126 -DE/DX = -0.0002 ! ! D24 D(19,3,4,8) 52.8637 -DE/DX = -0.0002 ! ! D25 D(19,3,4,14) 168.4245 -DE/DX = -0.0002 ! ! D26 D(4,3,19,16) 10.9607 -DE/DX = 0.0004 ! ! D27 D(7,3,19,16) 127.4018 -DE/DX = 0.0002 ! ! D28 D(3,4,5,6) -0.2623 -DE/DX = 0.0 ! ! D29 D(3,4,5,9) 123.3457 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) -120.2032 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -123.8748 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) -0.2668 -DE/DX = 0.0 ! ! D33 D(8,4,5,13) 116.1843 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) 119.6603 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) -116.7317 -DE/DX = 0.0 ! ! D36 D(14,4,5,13) -0.2806 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -34.8447 -DE/DX = -0.0001 ! ! D38 D(4,5,6,10) 170.1129 -DE/DX = 0.0 ! ! D39 D(9,5,6,1) -158.4292 -DE/DX = 0.0 ! ! D40 D(9,5,6,10) 46.5284 -DE/DX = 0.0 ! ! D41 D(13,5,6,1) 86.0313 -DE/DX = -0.0001 ! ! D42 D(13,5,6,10) -69.0111 -DE/DX = 0.0 ! ! D43 D(21,15,16,17) -0.8307 -DE/DX = 0.0 ! ! D44 D(21,15,16,19) -149.524 -DE/DX = -0.0001 ! ! D45 D(23,15,16,17) 179.5455 -DE/DX = 0.0 ! ! D46 D(23,15,16,19) 30.8521 -DE/DX = -0.0001 ! ! D47 D(16,15,21,18) 1.2278 -DE/DX = 0.0 ! ! D48 D(23,15,21,18) -179.0695 -DE/DX = 0.0 ! ! D49 D(15,16,17,18) 0.1192 -DE/DX = 0.0 ! ! D50 D(15,16,17,20) -147.3901 -DE/DX = 0.0 ! ! D51 D(19,16,17,18) 146.9312 -DE/DX = 0.0 ! ! D52 D(19,16,17,20) -0.5781 -DE/DX = 0.0 ! ! D53 D(15,16,19,2) -133.9261 -DE/DX = -0.0005 ! ! D54 D(15,16,19,3) -103.8155 -DE/DX = 0.0003 ! ! D55 D(17,16,19,2) 83.2706 -DE/DX = -0.0006 ! ! D56 D(17,16,19,3) 113.3812 -DE/DX = 0.0002 ! ! D57 D(16,17,18,21) 0.6286 -DE/DX = 0.0 ! ! D58 D(16,17,18,22) -179.7896 -DE/DX = 0.0 ! ! D59 D(20,17,18,21) 149.9618 -DE/DX = 0.0 ! ! D60 D(20,17,18,22) -30.4564 -DE/DX = 0.0 ! ! D61 D(17,18,21,15) -1.1521 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 17:07:41 2013.