Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1284. 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_RTS_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 OPT1 ------------- 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 -1.27187 1.89059 3.35642 C -1.29699 1.31963 1.97233 C -1.2451 -0.02411 2.07532 C -1.18438 -0.37417 3.53001 H -1.34921 1.95905 1.0905 H -1.24295 -0.79238 1.30139 O -1.20305 0.82282 4.27353 O -1.12605 -1.41445 4.15799 O -1.29724 3.01567 3.81844 Add virtual bond connecting atoms H19 and C4 Dist= 2.46D+00. Add virtual bond connecting atoms H19 and H8 Dist= 2.22D+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(3,4) 1.4818 estimate D2E/DX2 ! ! R7 R(3,7) 1.1011 estimate D2E/DX2 ! ! R8 R(3,16) 2.2711 Frozen ! ! R9 R(4,5) 1.5214 estimate D2E/DX2 ! ! R10 R(4,8) 1.1256 estimate D2E/DX2 ! ! R11 R(4,14) 1.1256 estimate D2E/DX2 ! ! R12 R(4,19) 1.3031 estimate D2E/DX2 ! ! R13 R(5,6) 1.4818 estimate D2E/DX2 ! ! R14 R(5,9) 1.1256 estimate D2E/DX2 ! ! R15 R(5,13) 1.1256 estimate D2E/DX2 ! ! R16 R(6,10) 1.1011 estimate D2E/DX2 ! ! R17 R(6,17) 2.2463 Frozen ! ! R18 R(8,19) 1.1765 estimate D2E/DX2 ! ! 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(3,2,12) 121.8542 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.3863 estimate D2E/DX2 ! ! A8 A(2,3,7) 121.3655 estimate D2E/DX2 ! ! A9 A(4,3,7) 115.2482 estimate D2E/DX2 ! ! A10 A(3,4,5) 115.9319 estimate D2E/DX2 ! ! A11 A(3,4,8) 108.0641 estimate D2E/DX2 ! ! A12 A(3,4,14) 108.0641 estimate D2E/DX2 ! ! A13 A(3,4,19) 57.1407 estimate D2E/DX2 ! ! A14 A(5,4,8) 109.0184 estimate D2E/DX2 ! ! A15 A(5,4,14) 109.0181 estimate D2E/DX2 ! ! A16 A(5,4,19) 107.6245 estimate D2E/DX2 ! ! A17 A(8,4,14) 106.3252 estimate D2E/DX2 ! ! A18 A(14,4,19) 143.1899 estimate D2E/DX2 ! ! A19 A(4,5,6) 115.9319 estimate D2E/DX2 ! ! A20 A(4,5,9) 109.0183 estimate D2E/DX2 ! ! A21 A(4,5,13) 109.0182 estimate D2E/DX2 ! ! A22 A(6,5,9) 108.0643 estimate D2E/DX2 ! ! A23 A(6,5,13) 108.0639 estimate D2E/DX2 ! ! A24 A(9,5,13) 106.3253 estimate D2E/DX2 ! ! A25 A(1,6,5) 123.3863 estimate D2E/DX2 ! ! A26 A(1,6,10) 121.3655 estimate D2E/DX2 ! ! A27 A(5,6,10) 115.2482 estimate D2E/DX2 ! ! A28 A(16,15,21) 108.2667 estimate D2E/DX2 ! ! A29 A(16,15,23) 134.6937 estimate D2E/DX2 ! ! A30 A(21,15,23) 117.0396 estimate D2E/DX2 ! ! A31 A(15,16,17) 107.9785 estimate D2E/DX2 ! ! A32 A(15,16,19) 121.6456 estimate D2E/DX2 ! ! A33 A(17,16,19) 130.3759 estimate D2E/DX2 ! ! A34 A(16,17,18) 107.9784 estimate D2E/DX2 ! ! A35 A(16,17,20) 130.3759 estimate D2E/DX2 ! ! A36 A(18,17,20) 121.6456 estimate D2E/DX2 ! ! A37 A(17,18,21) 108.2667 estimate D2E/DX2 ! ! A38 A(17,18,22) 134.6937 estimate D2E/DX2 ! ! A39 A(21,18,22) 117.0396 estimate D2E/DX2 ! ! A40 A(4,19,16) 121.3946 estimate D2E/DX2 ! ! A41 A(8,19,16) 99.4216 estimate D2E/DX2 ! ! A42 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(11,1,2,3) -179.9998 estimate D2E/DX2 ! ! D4 D(11,1,2,12) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0011 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9992 estimate D2E/DX2 ! ! D7 D(11,1,6,5) -179.999 estimate D2E/DX2 ! ! D8 D(11,1,6,10) 0.0006 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 179.9996 estimate D2E/DX2 ! ! D11 D(12,2,3,4) -179.9997 estimate D2E/DX2 ! ! D12 D(12,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0009 estimate D2E/DX2 ! ! D14 D(2,3,4,8) 122.6649 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.6664 estimate D2E/DX2 ! ! D16 D(2,3,4,19) 94.9737 estimate D2E/DX2 ! ! D17 D(7,3,4,5) 179.9993 estimate D2E/DX2 ! ! D18 D(7,3,4,8) -57.3348 estimate D2E/DX2 ! ! D19 D(7,3,4,14) 57.3338 estimate D2E/DX2 ! ! D20 D(7,3,4,19) -85.0261 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0019 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 122.1638 estimate D2E/DX2 ! ! D23 D(3,4,5,13) -122.1594 estimate D2E/DX2 ! ! D24 D(8,4,5,6) -122.1599 estimate D2E/DX2 ! ! D25 D(8,4,5,9) 0.0021 estimate D2E/DX2 ! ! D26 D(8,4,5,13) 115.6788 estimate D2E/DX2 ! ! D27 D(14,4,5,6) 122.1635 estimate D2E/DX2 ! ! D28 D(14,4,5,9) -115.6745 estimate D2E/DX2 ! ! D29 D(14,4,5,13) 0.0022 estimate D2E/DX2 ! ! D30 D(19,4,5,6) -61.4069 estimate D2E/DX2 ! ! D31 D(19,4,5,9) 60.7551 estimate D2E/DX2 ! ! D32 D(19,4,5,13) 176.4318 estimate D2E/DX2 ! ! D33 D(3,4,19,16) -133.7775 estimate D2E/DX2 ! ! D34 D(5,4,19,16) -23.8378 estimate D2E/DX2 ! ! D35 D(14,4,19,16) 150.5231 estimate D2E/DX2 ! ! D36 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D37 D(4,5,6,10) 179.9982 estimate D2E/DX2 ! ! D38 D(9,5,6,1) -122.668 estimate D2E/DX2 ! ! D39 D(9,5,6,10) 57.3324 estimate D2E/DX2 ! ! D40 D(13,5,6,1) 122.6633 estimate D2E/DX2 ! ! D41 D(13,5,6,10) -57.3363 estimate D2E/DX2 ! ! D42 D(21,15,16,17) -0.0003 estimate D2E/DX2 ! ! D43 D(21,15,16,19) 179.9987 estimate D2E/DX2 ! ! D44 D(23,15,16,17) -179.9975 estimate D2E/DX2 ! ! D45 D(23,15,16,19) 0.0016 estimate D2E/DX2 ! ! D46 D(16,15,21,18) 0.002 estimate D2E/DX2 ! ! D47 D(23,15,21,18) 179.9997 estimate D2E/DX2 ! ! D48 D(15,16,17,18) -0.0013 estimate D2E/DX2 ! ! D49 D(15,16,17,20) -179.9999 estimate D2E/DX2 ! ! D50 D(19,16,17,18) 179.9997 estimate D2E/DX2 ! ! D51 D(19,16,17,20) 0.0011 estimate D2E/DX2 ! ! D52 D(15,16,19,4) -149.0558 estimate D2E/DX2 ! ! D53 D(15,16,19,8) -96.0567 estimate D2E/DX2 ! ! D54 D(17,16,19,4) 30.9431 estimate D2E/DX2 ! ! D55 D(17,16,19,8) 83.9422 estimate D2E/DX2 ! ! D56 D(16,17,18,21) 0.0026 estimate D2E/DX2 ! ! D57 D(16,17,18,22) -179.9981 estimate D2E/DX2 ! ! D58 D(20,17,18,21) -179.9987 estimate D2E/DX2 ! ! D59 D(20,17,18,22) 0.0006 estimate D2E/DX2 ! ! D60 D(17,18,21,15) -0.0027 estimate D2E/DX2 ! ! D61 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 -1.271866 1.890587 3.356424 16 6 0 -1.296992 1.319630 1.972328 17 6 0 -1.245103 -0.024115 2.075320 18 6 0 -1.184378 -0.374174 3.530009 19 1 0 -1.349212 1.959050 1.090501 20 1 0 -1.242950 -0.792376 1.301388 21 8 0 -1.203046 0.822817 4.273530 22 8 0 -1.126054 -1.414448 4.157993 23 8 0 -1.297236 3.015673 3.818441 --------------------------------------------------------------------- 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 4.223562 3.833061 3.436043 3.438424 3.889613 16 C 2.968691 2.705521 2.271116 2.089945 2.436640 17 C 2.741450 3.148500 3.116305 2.705189 2.190587 18 C 3.956186 4.366103 4.413692 4.098178 3.634588 19 H 2.881227 2.226330 1.341056 1.303121 2.283256 20 H 2.375818 3.204106 3.334944 2.781883 1.697653 21 O 4.675913 4.670113 4.532682 4.400100 4.406592 22 O 4.723143 5.360201 5.541565 5.179805 4.481083 23 O 5.156197 4.492518 3.961971 4.135687 4.881958 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 4.234253 3.702796 2.750300 3.530564 4.961705 16 C 2.839713 2.884207 1.730152 2.306422 3.673684 17 C 2.246264 3.978996 2.608200 1.751768 2.742269 18 C 3.583551 5.135604 3.739577 2.944705 3.814002 19 H 2.882327 1.884026 1.176510 2.567936 3.891869 20 H 1.458641 4.351388 3.030517 1.409058 1.706003 21 O 4.544305 4.980238 3.783027 3.794238 4.999066 22 O 4.267101 6.316253 4.870074 3.703077 4.198046 23 O 5.306509 3.888887 3.340462 4.597099 6.109450 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 4.942496 4.367767 4.955706 4.433777 0.000000 16 C 3.856503 3.511817 3.525089 3.178079 1.497446 17 C 3.480012 4.023444 3.247484 3.778921 2.303915 18 C 4.446658 5.057161 4.624971 5.167551 2.273087 19 H 3.887356 3.069619 3.244014 2.305124 2.268276 20 H 3.075023 4.161299 2.583409 3.724602 3.379689 21 O 5.218850 5.210008 5.458456 5.450676 1.409238 22 O 5.025957 6.015438 5.356717 6.220879 3.403972 23 O 5.862350 4.845196 5.906988 4.991791 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 1.933921 -0.857026 1.227616 2 6 0 2.012916 0.587094 1.292441 3 6 0 1.879756 1.330696 0.183188 4 6 0 1.647517 0.754173 -1.161941 5 6 0 1.564528 -0.763414 -1.230067 6 6 0 1.726029 -1.479632 0.057035 7 1 0 1.937885 2.429661 0.219514 8 1 0 0.694252 1.192305 -1.569609 9 1 0 0.571262 -1.057020 -1.670620 10 1 0 1.663999 -2.577220 -0.005239 11 1 0 2.050432 -1.414187 2.168791 12 1 0 2.184782 1.041944 2.279045 13 1 0 2.350437 -1.142165 -1.941237 14 1 0 2.473416 1.107158 -1.840293 15 6 0 -1.550029 1.202714 0.020121 16 6 0 -0.218000 0.569177 -0.238094 17 6 0 -0.385255 -0.769080 -0.231574 18 6 0 -1.831917 -1.052799 0.031144 19 1 0 0.679960 1.168126 -0.393435 20 1 0 0.337494 -1.572066 -0.380069 21 8 0 -2.503715 0.177278 0.177966 22 8 0 -2.500136 -2.063903 0.136442 23 8 0 -1.948738 2.348133 0.114834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2776914 0.7307122 0.5671684 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 464.6174515436 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) = 0.260598393101 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 1.0055 ********************************************************************** 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 -- -1.62012 -1.51016 -1.44820 -1.37412 -1.27458 Alpha occ. eigenvalues -- -1.26225 -1.16718 -0.98201 -0.92378 -0.88085 Alpha occ. eigenvalues -- -0.82778 -0.81424 -0.70445 -0.67816 -0.64530 Alpha occ. eigenvalues -- -0.64218 -0.63798 -0.60898 -0.59843 -0.58624 Alpha occ. eigenvalues -- -0.57273 -0.55143 -0.54734 -0.52680 -0.49806 Alpha occ. eigenvalues -- -0.46787 -0.46255 -0.45505 -0.45214 -0.44307 Alpha occ. eigenvalues -- -0.42221 -0.39769 -0.39290 -0.35069 Alpha virt. eigenvalues -- -0.03962 -0.02363 0.04043 0.05292 0.05483 Alpha virt. eigenvalues -- 0.06429 0.08962 0.09740 0.10204 0.10294 Alpha virt. eigenvalues -- 0.10724 0.11819 0.12526 0.12590 0.13690 Alpha virt. eigenvalues -- 0.13917 0.14073 0.14679 0.15000 0.15385 Alpha virt. eigenvalues -- 0.15504 0.15798 0.17666 0.17915 0.18919 Alpha virt. eigenvalues -- 0.19545 0.22580 0.22847 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.145784 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113809 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.182069 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158008 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.150084 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 0.853050 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871749 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878190 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.857595 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854561 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 0.901968 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.904945 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.687492 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.294681 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.223247 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.692561 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 0.688777 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.756327 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.264906 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.247175 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.247498 Mulliken charges: 1 1 C -0.145784 2 C -0.113809 3 C -0.182069 4 C -0.158008 5 C -0.169415 6 C -0.150084 7 H 0.146950 8 H 0.128251 9 H 0.121810 10 H 0.142405 11 H 0.143891 12 H 0.145439 13 H 0.098032 14 H 0.095055 15 C 0.312508 16 C -0.294681 17 C -0.223247 18 C 0.307439 19 H 0.311223 20 H 0.243673 21 O -0.264906 22 O -0.247175 23 O -0.247498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001893 2 C 0.031630 3 C -0.035118 4 C 0.065298 5 C 0.050427 6 C -0.007679 15 C 0.312508 16 C 0.016541 17 C 0.020426 18 C 0.307439 21 O -0.264906 22 O -0.247175 23 O -0.247498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.0682 Y= -0.5240 Z= -1.1528 Tot= 6.1989 N-N= 4.646174515436D+02 E-N=-8.301302439132D+02 KE=-4.712839457109D+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 0.015718036 0.009475083 -0.011619664 2 6 0.019490005 -0.009958432 -0.013454400 3 6 0.057458562 0.036456394 -0.082333229 4 6 -0.077828499 -0.026404319 -0.162863360 5 6 -0.043305438 0.010607619 -0.105890187 6 6 0.030556157 -0.008177067 -0.066269324 7 1 0.002773998 0.006489582 -0.005223642 8 1 -0.066022764 0.012907495 -0.017900680 9 1 -0.046403474 -0.002291902 -0.019517064 10 1 0.003967779 -0.008989618 -0.010571284 11 1 0.000534100 -0.000296742 -0.000229450 12 1 0.000621451 0.000524537 -0.000272211 13 1 -0.000588768 0.000994494 -0.002069128 14 1 -0.001426584 -0.000873986 -0.003580145 15 6 0.001810002 -0.006493453 0.001530727 16 6 0.035776366 -0.024117066 0.170508169 17 6 0.017675012 0.005598559 0.121100429 18 6 0.000973728 0.004887409 0.000111262 19 1 0.035030564 0.041157657 0.125083585 20 1 0.013922081 -0.041736326 0.074558751 21 8 -0.000383569 0.000012559 0.004607358 22 8 0.000020870 -0.002933137 0.002500150 23 8 -0.000369614 0.003160662 0.001793337 ------------------------------------------------------------------- Cartesian Forces: Max 0.170508169 RMS 0.045720300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.245109603 RMS 0.047743738 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 --- 0.00259 0.00758 0.00946 0.00982 0.01147 Eigenvalues --- 0.01312 0.01412 0.01562 0.01692 0.01743 Eigenvalues --- 0.02098 0.02109 0.02115 0.02418 0.02843 Eigenvalues --- 0.03214 0.03807 0.04928 0.06645 0.09759 Eigenvalues --- 0.09815 0.10346 0.10910 0.12156 0.15293 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.18293 0.18800 0.21998 0.22000 0.22741 Eigenvalues --- 0.24734 0.25000 0.25000 0.25017 0.26418 Eigenvalues --- 0.29522 0.31007 0.31007 0.31007 0.31115 Eigenvalues --- 0.32462 0.33010 0.33561 0.33561 0.33691 Eigenvalues --- 0.33692 0.34081 0.34754 0.37559 0.41718 Eigenvalues --- 0.42990 0.53355 0.53883 0.55707 0.96939 Eigenvalues --- 0.969421000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.13217188D-01 EMin= 2.59105431D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.16026598 RMS(Int)= 0.00830608 Iteration 2 RMS(Cart)= 0.01747054 RMS(Int)= 0.00225514 Iteration 3 RMS(Cart)= 0.00027939 RMS(Int)= 0.00225234 Iteration 4 RMS(Cart)= 0.00000204 RMS(Int)= 0.00225234 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00225234 Iteration 1 RMS(Cart)= 0.00099514 RMS(Int)= 0.00010499 Iteration 2 RMS(Cart)= 0.00007410 RMS(Int)= 0.00010904 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00011054 Iteration 4 RMS(Cart)= 0.00000329 RMS(Int)= 0.00011094 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00011104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73582 -0.00991 0.00000 -0.00499 -0.00569 2.73012 R2 2.53612 0.02641 0.00000 0.01277 0.01239 2.54851 R3 2.07854 0.00061 0.00000 0.00038 0.00038 2.07891 R4 2.53612 0.00426 0.00000 0.00227 0.00193 2.53805 R5 2.07854 0.00079 0.00000 0.00049 0.00049 2.07903 R6 2.80017 0.03614 0.00000 0.01897 0.01982 2.81998 R7 2.08078 0.00646 0.00000 0.00398 0.00398 2.08476 R8 4.29179 0.09406 0.00000 0.00000 0.00000 4.29179 R9 2.87499 -0.05479 0.00000 -0.03615 -0.03681 2.83818 R10 2.12698 -0.01165 0.00000 -0.00929 -0.01413 2.11285 R11 2.12699 0.00330 0.00000 0.00210 0.00211 2.12909 R12 2.46254 0.16950 0.00000 0.12982 0.12748 2.59002 R13 2.80017 -0.02307 0.00000 -0.01433 -0.01476 2.78541 R14 2.12699 0.00848 0.00000 0.00541 0.00541 2.13239 R15 2.12699 0.00163 0.00000 0.00104 0.00104 2.12803 R16 2.08078 0.00894 0.00000 0.00551 0.00551 2.08629 R17 4.24482 0.24511 0.00000 0.00000 0.00000 4.24482 R18 2.22328 0.11137 0.00000 0.09661 0.09942 2.32270 R19 2.82976 0.00389 0.00000 0.00291 0.00216 2.83192 R20 2.66307 -0.00671 0.00000 -0.00501 -0.00474 2.65833 R21 2.29889 0.00361 0.00000 0.00121 0.00121 2.30010 R22 2.54864 0.10730 0.00000 0.05270 0.05280 2.60144 R23 2.06076 0.11507 0.00000 0.06435 0.06229 2.12305 R24 2.82976 0.00945 0.00000 0.00660 0.00691 2.83667 R25 2.06076 -0.02348 0.00000 -0.01425 -0.01425 2.04651 R26 2.66308 -0.00376 0.00000 -0.00330 -0.00238 2.66070 R27 2.29890 0.00380 0.00000 0.00127 0.00127 2.30017 A1 2.10629 0.00476 0.00000 0.00422 0.00383 2.11012 A2 2.05013 -0.00236 0.00000 -0.00210 -0.00190 2.04823 A3 2.12676 -0.00240 0.00000 -0.00212 -0.00193 2.12483 A4 2.10630 -0.02228 0.00000 -0.01561 -0.01609 2.09021 A5 2.05013 0.01132 0.00000 0.00795 0.00808 2.05821 A6 2.12676 0.01095 0.00000 0.00766 0.00780 2.13456 A7 2.15350 -0.01893 0.00000 -0.01458 -0.01382 2.13967 A8 2.11823 0.00650 0.00000 0.00490 0.00450 2.12273 A9 2.01146 0.01243 0.00000 0.00968 0.00930 2.02077 A10 2.02339 0.04943 0.00000 0.03769 0.03692 2.06031 A11 1.88607 0.00410 0.00000 0.00606 0.00625 1.89233 A12 1.88607 0.01223 0.00000 0.01726 0.01747 1.90355 A13 0.99729 -0.01858 0.00000 -0.02291 -0.02086 0.97643 A14 1.90273 -0.05849 0.00000 -0.05480 -0.05522 1.84750 A15 1.90272 -0.02368 0.00000 -0.01852 -0.01744 1.88528 A16 1.87840 0.02029 0.00000 0.01733 0.01175 1.89015 A17 1.85573 0.01510 0.00000 0.01146 0.00984 1.86556 A18 2.49913 0.00108 0.00000 -0.00066 0.00340 2.50254 A19 2.02339 -0.04284 0.00000 -0.03294 -0.03332 1.99007 A20 1.90273 -0.00279 0.00000 -0.00528 -0.00573 1.89699 A21 1.90273 0.01800 0.00000 0.01550 0.01620 1.91892 A22 1.88608 0.00902 0.00000 0.00412 0.00329 1.88937 A23 1.88607 0.03621 0.00000 0.03336 0.03410 1.92017 A24 1.85573 -0.01598 0.00000 -0.01362 -0.01369 1.84203 A25 2.15350 0.02986 0.00000 0.02122 0.02170 2.17520 A26 2.11823 -0.01917 0.00000 -0.01403 -0.01439 2.10384 A27 2.01146 -0.01069 0.00000 -0.00720 -0.00757 2.00389 A28 1.88961 0.01240 0.00000 0.00787 0.00654 1.89615 A29 2.35085 -0.00569 0.00000 -0.00358 -0.00291 2.34794 A30 2.04273 -0.00671 0.00000 -0.00429 -0.00363 2.03910 A31 1.88458 -0.01061 0.00000 -0.00454 -0.00256 1.88202 A32 2.12312 -0.03814 0.00000 -0.03284 -0.02734 2.09578 A33 2.27549 0.04876 0.00000 0.03739 0.02936 2.30485 A34 1.88458 -0.02958 0.00000 -0.01806 -0.01944 1.86514 A35 2.27549 0.10004 0.00000 0.07767 0.07836 2.35385 A36 2.12312 -0.07045 0.00000 -0.05961 -0.05892 2.06419 A37 1.88961 0.02038 0.00000 0.01379 0.01403 1.90364 A38 2.35085 -0.00947 0.00000 -0.00640 -0.00653 2.34432 A39 2.04273 -0.01091 0.00000 -0.00739 -0.00753 2.03520 A40 2.11873 0.15893 0.00000 0.10867 0.09240 2.21114 A41 1.73523 0.16720 0.00000 0.13722 0.13210 1.86733 A42 1.87640 0.00742 0.00000 0.00095 0.00130 1.87770 D1 0.00000 0.01487 0.00000 0.01508 0.01594 0.01594 D2 3.14159 -0.00440 0.00000 -0.00472 -0.00539 3.13620 D3 -3.14159 0.01443 0.00000 0.01490 0.01613 -3.12546 D4 0.00000 -0.00484 0.00000 -0.00489 -0.00520 -0.00521 D5 0.00002 0.01646 0.00000 0.01728 0.01850 0.01852 D6 -3.14158 -0.00780 0.00000 -0.00795 -0.00753 3.13407 D7 -3.14158 0.01692 0.00000 0.01746 0.01830 -3.12327 D8 0.00001 -0.00734 0.00000 -0.00776 -0.00773 -0.00771 D9 0.00000 -0.02189 0.00000 -0.02257 -0.02430 -0.02431 D10 3.14159 -0.02770 0.00000 -0.02819 -0.03064 3.11095 D11 -3.14159 -0.00176 0.00000 -0.00189 -0.00201 3.13959 D12 0.00000 -0.00757 0.00000 -0.00752 -0.00834 -0.00834 D13 -0.00002 -0.00118 0.00000 -0.00104 0.00008 0.00006 D14 2.14091 -0.04022 0.00000 -0.04190 -0.04215 2.09875 D15 -2.14093 -0.01426 0.00000 -0.01665 -0.01811 -2.15904 D16 1.65760 -0.01347 0.00000 -0.01183 -0.01741 1.64019 D17 3.14158 0.00431 0.00000 0.00427 0.00606 -3.13554 D18 -1.00068 -0.03473 0.00000 -0.03660 -0.03617 -1.03685 D19 1.00066 -0.00878 0.00000 -0.01134 -0.01212 0.98854 D20 -1.48398 -0.00798 0.00000 -0.00652 -0.01143 -1.49541 D21 0.00003 0.02916 0.00000 0.02995 0.03002 0.03006 D22 2.13216 0.00832 0.00000 0.00772 0.00711 2.13927 D23 -2.13208 -0.00237 0.00000 -0.00290 -0.00357 -2.13565 D24 -2.13209 0.03478 0.00000 0.03843 0.04036 -2.09173 D25 0.00004 0.01394 0.00000 0.01620 0.01745 0.01748 D26 2.01898 0.00325 0.00000 0.00558 0.00678 2.02575 D27 2.13216 0.06183 0.00000 0.06497 0.06610 2.19825 D28 -2.01890 0.04099 0.00000 0.04275 0.04318 -1.97572 D29 0.00004 0.03029 0.00000 0.03212 0.03251 0.03255 D30 -1.07175 0.03739 0.00000 0.04528 0.04553 -1.02622 D31 1.06038 0.01655 0.00000 0.02305 0.02261 1.08299 D32 3.07932 0.00586 0.00000 0.01243 0.01194 3.09125 D33 -2.33486 0.08625 0.00000 0.10346 0.10571 -2.22915 D34 -0.41605 0.13179 0.00000 0.13621 0.14128 -0.27477 D35 2.62712 0.09217 0.00000 0.10450 0.10731 2.73444 D36 -0.00004 -0.03784 0.00000 -0.03914 -0.04030 -0.04033 D37 3.14156 -0.01495 0.00000 -0.01533 -0.01560 3.12596 D38 -2.14096 -0.01132 0.00000 -0.01241 -0.01283 -2.15379 D39 1.00064 0.01158 0.00000 0.01140 0.01187 1.01251 D40 2.14088 -0.01566 0.00000 -0.01557 -0.01618 2.12470 D41 -1.00071 0.00724 0.00000 0.00825 0.00852 -0.99219 D42 -0.00001 -0.01394 0.00000 -0.01513 -0.01516 -0.01516 D43 3.14157 0.01528 0.00000 0.01657 0.01588 -3.12573 D44 -3.14155 -0.01180 0.00000 -0.01278 -0.01253 3.12911 D45 0.00003 0.01742 0.00000 0.01892 0.01851 0.01853 D46 0.00003 0.00811 0.00000 0.00875 0.00875 0.00878 D47 3.14159 0.00640 0.00000 0.00687 0.00665 -3.13495 D48 -0.00002 0.01351 0.00000 0.01471 0.01467 0.01464 D49 -3.14159 0.01693 0.00000 0.01839 0.01876 -3.12283 D50 3.14159 -0.01914 0.00000 -0.02071 -0.02151 3.12008 D51 0.00002 -0.01572 0.00000 -0.01703 -0.01742 -0.01740 D52 -2.60151 0.04221 0.00000 0.04132 0.03758 -2.56393 D53 -1.67651 0.02636 0.00000 0.03576 0.03957 -1.63694 D54 0.54006 0.07869 0.00000 0.08090 0.07738 0.61744 D55 1.46507 0.06284 0.00000 0.07534 0.07937 1.54443 D56 0.00004 -0.00885 0.00000 -0.00969 -0.00976 -0.00972 D57 -3.14156 -0.00110 0.00000 -0.00125 -0.00121 3.14042 D58 -3.14157 -0.01191 0.00000 -0.01298 -0.01305 3.12857 D59 0.00001 -0.00417 0.00000 -0.00454 -0.00450 -0.00449 D60 -0.00005 -0.00008 0.00000 -0.00001 0.00019 0.00015 D61 3.14155 -0.00626 0.00000 -0.00675 -0.00665 3.13491 Item Value Threshold Converged? Maximum Force 0.160707 0.000450 NO RMS Force 0.041622 0.000300 NO Maximum Displacement 0.721351 0.001800 NO RMS Displacement 0.166115 0.001200 NO Predicted change in Energy=-1.794373D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432750 0.029421 0.074080 2 6 0 0.519157 1.471360 0.097742 3 6 0 -0.601938 2.207637 0.027772 4 6 0 -1.957268 1.597617 -0.105739 5 6 0 -2.055128 0.099991 -0.162702 6 6 0 -0.759479 -0.591257 -0.035937 7 1 0 -0.573973 3.309602 0.072029 8 1 0 -2.573809 1.910806 0.772828 9 1 0 -2.726125 -0.250614 0.674053 10 1 0 -0.818003 -1.693448 -0.060550 11 1 0 1.374210 -0.534711 0.149300 12 1 0 1.516207 1.926280 0.194291 13 1 0 -2.568931 -0.215511 -1.113792 14 1 0 -2.459850 2.014876 -1.023717 15 6 0 -1.343387 1.883975 3.368924 16 6 0 -1.269667 1.290039 1.995034 17 6 0 -1.013289 -0.055676 2.130727 18 6 0 -0.941028 -0.338929 3.603090 19 1 0 -1.387066 1.946376 1.090809 20 1 0 -0.863182 -0.878023 1.442229 21 8 0 -1.145714 0.859773 4.312756 22 8 0 -0.744332 -1.339327 4.267984 23 8 0 -1.530746 3.004626 3.805403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444719 0.000000 3 C 2.411918 1.343076 0.000000 4 C 2.864221 2.487977 1.492271 0.000000 5 C 2.500117 2.928383 2.567141 1.501900 0.000000 6 C 1.348612 2.430467 2.804048 2.496145 1.473975 7 H 3.431193 2.138862 1.103208 2.208167 3.542671 8 H 3.614866 3.196137 2.128730 1.118074 2.103163 9 H 3.227519 3.718761 3.312529 2.148295 1.128415 10 H 2.133257 3.439340 3.908062 3.482969 2.181132 11 H 1.100114 2.181306 3.382367 3.963662 3.501508 12 H 2.187785 1.100174 2.143228 3.501867 4.027060 13 H 3.237456 3.721510 3.323233 2.162807 1.126103 14 H 3.676184 3.229174 2.143508 1.126667 2.138207 15 C 4.177323 3.786813 3.437702 3.540075 4.020143 16 C 2.859624 2.613902 2.271116 2.231736 2.586308 17 C 2.515565 2.968713 3.116763 2.937048 2.523782 18 C 3.804847 4.206750 4.402599 4.305620 3.951589 19 H 2.831993 2.201251 1.347119 1.370580 2.329535 20 H 2.091585 3.039425 3.404443 3.118016 2.225545 21 O 4.598631 4.572983 4.524767 4.552596 4.629689 22 O 4.565942 5.185295 5.529975 5.406136 4.839504 23 O 5.160420 4.505525 3.970940 4.178352 4.945476 6 7 8 9 10 6 C 0.000000 7 H 3.906760 0.000000 8 H 3.194717 2.539112 0.000000 9 H 2.118448 4.203490 2.169030 0.000000 10 H 1.104018 5.010752 4.094877 2.502467 0.000000 11 H 2.142461 4.310468 4.685744 4.143528 2.488475 12 H 3.401433 2.509458 4.130760 4.792329 4.314616 13 H 2.139409 4.220480 2.842637 1.795086 2.521778 14 H 3.264797 2.536436 1.803162 2.843549 4.168335 15 C 4.249800 3.673407 2.873042 3.705504 4.983500 16 C 2.815033 2.874121 1.892069 2.497974 3.651112 17 C 2.246264 3.969424 2.854148 2.256924 2.742650 18 C 3.652280 5.090667 3.967072 3.431272 3.907955 19 H 2.846578 1.886111 1.229120 2.606440 3.859764 20 H 1.509293 4.415574 3.339447 2.110520 1.710352 21 O 4.600630 4.930752 3.959193 4.119565 5.074656 22 O 4.368475 6.264790 5.111405 4.246073 4.343620 23 O 5.318000 3.866070 3.388352 4.672351 6.125805 11 12 13 14 15 11 H 0.000000 12 H 2.465495 0.000000 13 H 4.152788 4.794445 0.000000 14 H 4.751461 4.159378 2.234869 0.000000 15 C 4.858123 4.272864 5.099465 4.534194 0.000000 16 C 3.704934 3.377658 3.690470 3.324874 1.498588 17 C 3.139375 3.751837 3.601732 4.041070 2.324724 18 C 4.162610 4.773792 4.991420 5.408749 2.271129 19 H 3.829736 3.038609 3.306180 2.372083 2.279388 20 H 2.606809 3.883678 3.143524 4.122997 3.401673 21 O 5.062506 5.018468 5.712198 5.615974 1.406728 22 O 4.700977 5.689394 5.792723 6.495828 3.399537 23 O 5.859417 4.846327 5.970393 5.016297 1.217159 16 17 18 19 20 16 C 0.000000 17 C 1.376623 0.000000 18 C 2.312441 1.501102 0.000000 19 H 1.123470 2.286777 3.425365 0.000000 20 H 2.274053 1.082966 2.228453 2.893990 0.000000 21 O 2.360578 2.369986 1.407980 3.408798 3.367444 22 O 3.515088 2.507582 1.217198 4.615560 2.865626 23 O 2.507071 3.526719 3.401185 2.917115 4.594039 21 22 23 21 O 0.000000 22 O 2.235879 0.000000 23 O 2.237421 4.438734 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 1.772212 -1.045957 1.113327 2 6 0 1.817506 0.355833 1.459950 3 6 0 1.835164 1.282658 0.488077 4 6 0 1.840331 0.927599 -0.961329 5 6 0 1.824945 -0.527777 -1.331932 6 6 0 1.765719 -1.440683 -0.176209 7 1 0 1.840854 2.361670 0.717791 8 1 0 0.932460 1.373694 -1.437625 9 1 0 0.925927 -0.725199 -1.984704 10 1 0 1.738162 -2.513752 -0.434318 11 1 0 1.743327 -1.770569 1.940584 12 1 0 1.815634 0.623035 2.527181 13 1 0 2.720363 -0.771209 -1.969957 14 1 0 2.735311 1.403124 -1.453533 15 6 0 -1.562980 1.197053 -0.024845 16 6 0 -0.214420 0.560177 -0.171615 17 6 0 -0.388651 -0.805234 -0.151896 18 6 0 -1.862350 -1.054223 -0.012173 19 1 0 0.706036 1.200480 -0.242023 20 1 0 0.272916 -1.660727 -0.209132 21 8 0 -2.532805 0.181706 0.061147 22 8 0 -2.553325 -2.054068 0.054426 23 8 0 -1.963351 2.345210 0.029128 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2771807 0.7154470 0.5600940 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 462.3023456374 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998600 -0.045790 0.026476 0.000388 Ang= -6.06 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) = 0.157666339782 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0034 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 0.021561049 0.008353288 -0.027694149 2 6 0.020061972 -0.007126576 -0.014751137 3 6 0.049854049 0.033014337 -0.077698538 4 6 -0.057803815 -0.001522353 -0.126498526 5 6 -0.013635885 -0.011393610 -0.027276717 6 6 0.015561349 -0.012271677 -0.068272736 7 1 0.002228455 0.004121351 -0.005984132 8 1 -0.053128615 0.015839621 -0.013051307 9 1 -0.007261427 -0.002725560 -0.004536654 10 1 0.000947992 -0.007287620 -0.010549959 11 1 0.000110381 -0.000615709 -0.000121063 12 1 0.000096049 0.000248177 -0.000722903 13 1 0.002476095 -0.000365345 -0.001091333 14 1 0.001361098 0.002451030 -0.001948357 15 6 0.001841581 -0.008100752 -0.001328755 16 6 0.024669583 -0.054908259 0.124184102 17 6 -0.018427417 0.045728788 0.083176875 18 6 0.002179378 0.004486271 -0.001770860 19 1 0.012765822 0.014330605 0.124779055 20 1 -0.004308001 -0.022252382 0.044486062 21 8 -0.000417633 0.000017533 0.003526969 22 8 0.000000943 -0.003157053 0.002200595 23 8 -0.000733002 0.003135895 0.000943468 ------------------------------------------------------------------- Cartesian Forces: Max 0.126498526 RMS 0.035625778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150677964 RMS 0.022818282 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= -1.03D-01 DEPred=-1.79D-01 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 5.0454D-01 1.2244D+00 Trust test= 5.74D-01 RLast= 4.08D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.581 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.23858971 RMS(Int)= 0.02609457 Iteration 2 RMS(Cart)= 0.07505095 RMS(Int)= 0.01143465 Iteration 3 RMS(Cart)= 0.00482929 RMS(Int)= 0.01122914 Iteration 4 RMS(Cart)= 0.00016421 RMS(Int)= 0.01122909 Iteration 5 RMS(Cart)= 0.00000834 RMS(Int)= 0.01122909 Iteration 6 RMS(Cart)= 0.00000044 RMS(Int)= 0.01122909 Iteration 1 RMS(Cart)= 0.00427428 RMS(Int)= 0.00042405 Iteration 2 RMS(Cart)= 0.00019655 RMS(Int)= 0.00043308 Iteration 3 RMS(Cart)= 0.00001905 RMS(Int)= 0.00043434 Iteration 4 RMS(Cart)= 0.00000400 RMS(Int)= 0.00043453 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00043457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73012 -0.01672 -0.01138 0.00000 -0.01769 2.71243 R2 2.54851 0.01314 0.02477 0.00000 0.02046 2.56897 R3 2.07891 0.00040 0.00075 0.00000 0.00076 2.07967 R4 2.53805 0.01015 0.00385 0.00000 0.00169 2.53974 R5 2.07903 0.00013 0.00098 0.00000 0.00098 2.08001 R6 2.81998 0.03419 0.03964 0.00000 0.04431 2.86429 R7 2.08476 0.00393 0.00796 0.00000 0.00797 2.09273 R8 4.29179 0.11667 0.00000 0.00000 0.00000 4.29179 R9 2.83818 0.00679 -0.07363 0.00000 -0.07476 2.76342 R10 2.11285 0.02160 -0.02826 0.00000 -0.04337 2.06948 R11 2.12909 0.00189 0.00421 0.00000 0.00422 2.13331 R12 2.59002 0.09543 0.25496 0.00000 0.23497 2.82499 R13 2.78541 0.01884 -0.02951 0.00000 -0.02120 2.76421 R14 2.13239 0.00180 0.01082 0.00000 0.01082 2.14322 R15 2.12803 -0.00011 0.00208 0.00000 0.00209 2.13011 R16 2.08629 0.00746 0.01102 0.00000 0.01103 2.09733 R17 4.24482 0.15068 0.00000 0.00000 0.00000 4.24482 R18 2.32270 0.05481 0.19884 0.00000 0.20704 2.52974 R19 2.83192 0.00073 0.00432 0.00000 0.00086 2.83278 R20 2.65833 -0.00619 -0.00949 0.00000 -0.00855 2.64978 R21 2.30010 0.00334 0.00241 0.00000 0.00242 2.30251 R22 2.60144 0.01692 0.10559 0.00000 0.10285 2.70429 R23 2.12305 0.02705 0.12458 0.00000 0.10939 2.23244 R24 2.83667 0.00548 0.01381 0.00000 0.01557 2.85224 R25 2.04651 -0.01198 -0.02850 0.00000 -0.02849 2.01802 R26 2.66070 -0.00512 -0.00476 0.00000 -0.00068 2.66002 R27 2.30017 0.00380 0.00254 0.00000 0.00254 2.30271 A1 2.11012 -0.00618 0.00766 0.00000 0.00412 2.11424 A2 2.04823 0.00358 -0.00380 0.00000 -0.00203 2.04620 A3 2.12483 0.00259 -0.00386 0.00000 -0.00209 2.12274 A4 2.09021 -0.00940 -0.03217 0.00000 -0.03506 2.05515 A5 2.05821 0.00478 0.01616 0.00000 0.01658 2.07479 A6 2.13456 0.00451 0.01561 0.00000 0.01636 2.15092 A7 2.13967 0.02022 -0.02765 0.00000 -0.01798 2.12169 A8 2.12273 -0.01180 0.00901 0.00000 0.00393 2.12666 A9 2.02077 -0.00838 0.01861 0.00000 0.01387 2.03464 A10 2.06031 -0.01449 0.07383 0.00000 0.06424 2.12455 A11 1.89233 0.00233 0.01250 0.00000 0.01084 1.90316 A12 1.90355 -0.00232 0.03495 0.00000 0.03589 1.93944 A13 0.97643 0.01559 -0.04172 0.00000 -0.03143 0.94501 A14 1.84750 0.00468 -0.11045 0.00000 -0.10384 1.74367 A15 1.88528 0.01259 -0.03489 0.00000 -0.02815 1.85713 A16 1.89015 -0.02406 0.02350 0.00000 -0.00634 1.88381 A17 1.86556 -0.00176 0.01967 0.00000 0.00898 1.87454 A18 2.50254 0.01098 0.00680 0.00000 0.02773 2.53027 A19 1.99007 -0.01322 -0.06664 0.00000 -0.06922 1.92085 A20 1.89699 0.00005 -0.01147 0.00000 -0.01347 1.88353 A21 1.91892 0.00876 0.03239 0.00000 0.03572 1.95464 A22 1.88937 0.00436 0.00658 0.00000 0.00215 1.89152 A23 1.92017 0.00435 0.06820 0.00000 0.07191 1.99208 A24 1.84203 -0.00377 -0.02739 0.00000 -0.02770 1.81433 A25 2.17520 0.02244 0.04340 0.00000 0.04680 2.22200 A26 2.10384 -0.01180 -0.02878 0.00000 -0.03123 2.07261 A27 2.00389 -0.01101 -0.01515 0.00000 -0.01782 1.98606 A28 1.89615 0.00691 0.01307 0.00000 0.00663 1.90278 A29 2.34794 -0.00377 -0.00583 0.00000 -0.00261 2.34532 A30 2.03910 -0.00314 -0.00725 0.00000 -0.00404 2.03505 A31 1.88202 -0.00187 -0.00512 0.00000 0.00420 1.88622 A32 2.09578 -0.02162 -0.05467 0.00000 -0.02979 2.06599 A33 2.30485 0.02356 0.05872 0.00000 0.02156 2.32641 A34 1.86514 -0.01083 -0.03889 0.00000 -0.04467 1.82047 A35 2.35385 0.05419 0.15672 0.00000 0.15957 2.51342 A36 2.06419 -0.04334 -0.11784 0.00000 -0.11496 1.94924 A37 1.90364 0.01002 0.02806 0.00000 0.02926 1.93290 A38 2.34432 -0.00485 -0.01306 0.00000 -0.01375 2.33056 A39 2.03520 -0.00516 -0.01506 0.00000 -0.01571 2.01949 A40 2.21114 0.03172 0.18481 0.00000 0.10118 2.31232 A41 1.86733 0.04868 0.26419 0.00000 0.22712 2.09445 A42 1.87770 -0.00419 0.00260 0.00000 0.00358 1.88128 D1 0.01594 0.00135 0.03189 0.00000 0.03602 0.05197 D2 3.13620 -0.00417 -0.01078 0.00000 -0.01353 3.12267 D3 -3.12546 0.00478 0.03226 0.00000 0.03802 -3.08744 D4 -0.00521 -0.00074 -0.01041 0.00000 -0.01154 -0.01674 D5 0.01852 0.01476 0.03699 0.00000 0.04253 0.06104 D6 3.13407 -0.00350 -0.01506 0.00000 -0.01277 3.12130 D7 -3.12327 0.01117 0.03661 0.00000 0.04044 -3.08283 D8 -0.00771 -0.00708 -0.01545 0.00000 -0.01485 -0.02257 D9 -0.02431 -0.01231 -0.04861 0.00000 -0.05636 -0.08067 D10 3.11095 -0.00516 -0.06127 0.00000 -0.07185 3.03910 D11 3.13959 -0.00653 -0.00401 0.00000 -0.00444 3.13515 D12 -0.00834 0.00062 -0.01668 0.00000 -0.01993 -0.02827 D13 0.00006 0.00769 0.00015 0.00000 0.00591 0.00598 D14 2.09875 0.00571 -0.08430 0.00000 -0.08042 2.01834 D15 -2.15904 0.00364 -0.03622 0.00000 -0.04283 -2.20188 D16 1.64019 -0.00674 -0.03483 0.00000 -0.06357 1.57662 D17 -3.13554 0.00095 0.01213 0.00000 0.02065 -3.11489 D18 -1.03685 -0.00103 -0.07233 0.00000 -0.06568 -1.10253 D19 0.98854 -0.00310 -0.02424 0.00000 -0.02810 0.96044 D20 -1.49541 -0.01348 -0.02285 0.00000 -0.04883 -1.54424 D21 0.03006 0.00625 0.06005 0.00000 0.05853 0.08859 D22 2.13927 0.00313 0.01421 0.00000 0.01027 2.14954 D23 -2.13565 0.00341 -0.00713 0.00000 -0.01141 -2.14707 D24 -2.09173 0.00902 0.08073 0.00000 0.08895 -2.00277 D25 0.01748 0.00591 0.03489 0.00000 0.04069 0.05818 D26 2.02575 0.00619 0.01355 0.00000 0.01900 2.04476 D27 2.19825 0.00302 0.13220 0.00000 0.13459 2.33284 D28 -1.97572 -0.00010 0.08636 0.00000 0.08633 -1.88939 D29 0.03255 0.00019 0.06502 0.00000 0.06464 0.09719 D30 -1.02622 -0.00010 0.09106 0.00000 0.09522 -0.93100 D31 1.08299 -0.00322 0.04522 0.00000 0.04696 1.12995 D32 3.09125 -0.00293 0.02388 0.00000 0.02527 3.11653 D33 -2.22915 0.01173 0.21143 0.00000 0.21625 -2.01290 D34 -0.27477 0.00983 0.28256 0.00000 0.29728 0.02251 D35 2.73444 0.00340 0.21463 0.00000 0.22441 2.95885 D36 -0.04033 -0.01811 -0.08059 0.00000 -0.08483 -0.12516 D37 3.12596 -0.00074 -0.03119 0.00000 -0.03161 3.09435 D38 -2.15379 -0.01266 -0.02565 0.00000 -0.02739 -2.18117 D39 1.01251 0.00471 0.02375 0.00000 0.02583 1.03834 D40 2.12470 -0.01292 -0.03235 0.00000 -0.03499 2.08971 D41 -0.99219 0.00445 0.01705 0.00000 0.01823 -0.97396 D42 -0.01516 0.00183 -0.03031 0.00000 -0.02937 -0.04453 D43 -3.12573 -0.00065 0.03176 0.00000 0.02868 -3.09705 D44 3.12911 0.00122 -0.02506 0.00000 -0.02349 3.10561 D45 0.01853 -0.00126 0.03701 0.00000 0.03455 0.05309 D46 0.00878 -0.00092 0.01750 0.00000 0.01686 0.02565 D47 -3.13495 -0.00044 0.01331 0.00000 0.01217 -3.12278 D48 0.01464 -0.00201 0.02933 0.00000 0.02790 0.04255 D49 -3.12283 -0.00499 0.03751 0.00000 0.03796 -3.08488 D50 3.12008 -0.00034 -0.04301 0.00000 -0.04368 3.07640 D51 -0.01740 -0.00332 -0.03483 0.00000 -0.03363 -0.05103 D52 -2.56393 -0.00744 0.07517 0.00000 0.05966 -2.50427 D53 -1.63694 -0.00542 0.07913 0.00000 0.08796 -1.54898 D54 0.61744 -0.00975 0.15476 0.00000 0.13632 0.75376 D55 1.54443 -0.00773 0.15873 0.00000 0.16463 1.70906 D56 -0.00972 0.00142 -0.01952 0.00000 -0.01886 -0.02858 D57 3.14042 -0.00111 -0.00242 0.00000 -0.00236 3.13806 D58 3.12857 0.00407 -0.02610 0.00000 -0.02451 3.10406 D59 -0.00449 0.00154 -0.00899 0.00000 -0.00801 -0.01250 D60 0.00015 -0.00018 0.00039 0.00000 0.00132 0.00147 D61 3.13491 0.00183 -0.01330 0.00000 -0.01199 3.12291 Item Value Threshold Converged? Maximum Force 0.069640 0.000450 NO RMS Force 0.014286 0.000300 NO Maximum Displacement 1.393161 0.001800 NO RMS Displacement 0.286824 0.001200 NO Predicted change in Energy=-1.724290D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.206284 -0.048965 0.267203 2 6 0 0.462487 1.363295 0.255779 3 6 0 -0.577638 2.186266 0.038718 4 6 0 -1.957372 1.651549 -0.289637 5 6 0 -2.224881 0.216653 -0.378759 6 6 0 -1.033995 -0.540516 0.006126 7 1 0 -0.476865 3.286781 0.110143 8 1 0 -2.646708 1.921926 0.517214 9 1 0 -3.056593 -0.029280 0.352029 10 1 0 -1.183314 -1.640283 0.006298 11 1 0 1.053348 -0.712711 0.497538 12 1 0 1.476536 1.721477 0.490155 13 1 0 -2.650328 -0.071922 -1.381912 14 1 0 -2.355341 2.109809 -1.241493 15 6 0 -1.481430 1.773802 3.381937 16 6 0 -1.202403 1.243130 2.008015 17 6 0 -0.571355 -0.033934 2.145060 18 6 0 -0.538474 -0.275749 3.634543 19 1 0 -1.432416 1.937710 1.080516 20 1 0 -0.125953 -0.840061 1.604537 21 8 0 -1.085513 0.819216 4.329669 22 8 0 -0.125855 -1.189120 4.327615 23 8 0 -1.962811 2.805811 3.815320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435356 0.000000 3 C 2.379705 1.343971 0.000000 4 C 2.807708 2.497255 1.515719 0.000000 5 C 2.529502 2.989878 2.601359 1.462337 0.000000 6 C 1.359440 2.434396 2.764899 2.396925 1.462755 7 H 3.408601 2.145551 1.107425 2.241809 3.566548 8 H 3.476561 3.169780 2.140066 1.095124 1.971969 9 H 3.264039 3.785823 3.339465 2.108367 1.134143 10 H 2.128696 3.434004 3.874322 3.394540 2.163641 11 H 1.100514 2.171950 3.357782 3.908171 3.518295 12 H 2.190368 1.100692 2.153940 3.522029 4.089008 13 H 3.298536 3.798881 3.378409 2.154903 1.127208 14 H 3.674016 3.277081 2.192034 1.128899 2.084555 15 C 3.984021 3.704078 3.487705 3.704312 4.137664 16 C 2.585407 2.420046 2.271116 2.452751 2.792096 17 C 2.032559 2.567189 3.060394 3.269503 3.027640 18 C 3.456165 3.886443 4.358098 4.596405 4.380984 19 H 2.700683 2.144947 1.370317 1.494920 2.391551 20 H 1.588922 2.649563 3.437217 3.626308 3.074996 21 O 4.350414 4.391913 4.532000 4.773982 4.881653 22 O 4.230510 4.841572 5.476494 5.722139 5.341541 23 O 5.044190 4.542384 4.070045 4.264156 4.935860 6 7 8 9 10 6 C 0.000000 7 H 3.869033 0.000000 8 H 2.987587 2.595525 0.000000 9 H 2.114691 4.208297 2.000624 0.000000 10 H 1.109857 4.978535 3.884828 2.494802 0.000000 11 H 2.151311 4.299717 4.542259 4.168917 2.470701 12 H 3.413746 2.531869 4.128202 4.861429 4.313971 13 H 2.181459 4.269784 2.753566 1.781411 2.557149 14 H 3.213524 2.596316 1.792552 2.758037 4.122356 15 C 4.117326 3.742044 3.096200 3.861682 4.810384 16 C 2.686506 2.881810 2.183866 2.792730 3.510172 17 C 2.246264 3.895763 3.283651 3.064538 2.743930 18 C 3.671656 5.011668 4.358001 4.144463 3.929623 19 H 2.730322 1.916949 1.338680 2.652865 3.744066 20 H 1.862575 4.403087 3.894233 3.288585 2.076713 21 O 4.532610 4.925823 4.264753 4.519593 4.974961 22 O 4.463258 6.159868 5.527429 5.073435 4.471638 23 O 5.154665 4.020908 3.482308 4.607438 5.906269 11 12 13 14 15 11 H 0.000000 12 H 2.470711 0.000000 13 H 4.202399 4.873594 0.000000 14 H 4.754998 4.222877 2.206056 0.000000 15 C 4.574670 4.136992 5.240924 4.717280 0.000000 16 C 3.345933 3.115995 3.913752 3.555235 1.499044 17 C 2.411375 3.164496 4.094277 4.387139 2.371922 18 C 3.544804 4.235133 5.446678 5.724301 2.270162 19 H 3.680165 2.976118 3.403745 2.504623 2.307771 20 H 1.622472 3.220449 3.985145 4.666025 3.439295 21 O 4.648307 4.703194 5.988734 5.857981 1.402205 22 O 4.035713 5.075956 6.341908 6.846058 3.392757 23 O 5.699552 4.905263 5.980406 5.119556 1.218438 16 17 18 19 20 16 C 0.000000 17 C 1.431048 0.000000 18 C 2.322368 1.509343 0.000000 19 H 1.181355 2.400429 3.495939 0.000000 20 H 2.379332 1.067889 2.146986 3.114073 0.000000 21 O 2.362932 2.400987 1.407622 3.453746 3.331711 22 O 3.529213 2.509277 1.218544 4.693380 2.745359 23 O 2.507298 3.576321 3.399622 2.917888 4.642628 21 22 23 21 O 0.000000 22 O 2.225840 0.000000 23 O 2.231763 4.426775 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 1.395406 -1.367723 0.729848 2 6 0 1.506085 -0.199416 1.556321 3 6 0 1.837021 0.959191 0.961032 4 6 0 2.187773 1.022407 -0.512189 5 6 0 2.175963 -0.170863 -1.357408 6 6 0 1.675904 -1.317600 -0.599394 7 1 0 1.848017 1.918302 1.514544 8 1 0 1.438729 1.628952 -1.032123 9 1 0 1.468683 0.021551 -2.222863 10 1 0 1.595999 -2.249173 -1.197366 11 1 0 1.073074 -2.300512 1.216816 12 1 0 1.252467 -0.277981 2.624510 13 1 0 3.172396 -0.345961 -1.854460 14 1 0 3.190812 1.515542 -0.670757 15 6 0 -1.481228 1.271036 -0.066616 16 6 0 -0.168458 0.548659 -0.022575 17 6 0 -0.436012 -0.856743 0.011445 18 6 0 -1.939804 -0.952309 -0.075682 19 1 0 0.820956 1.187424 0.070363 20 1 0 0.017197 -1.821111 0.082041 21 8 0 -2.519271 0.329789 -0.118597 22 8 0 -2.721819 -1.886663 -0.092569 23 8 0 -1.808188 2.444764 -0.073760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3043924 0.7047931 0.5571962 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 461.8760201067 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994974 -0.086825 0.038719 0.031443 Ang= -11.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.181628107715 A.U. after 16 cycles NFock= 15 Conv=0.78D-08 -V/T= 1.0039 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 0.022568284 0.002370191 -0.094648802 2 6 0.030096722 0.009306167 -0.026464258 3 6 0.031589755 0.029714653 -0.077136032 4 6 -0.021022538 0.045884469 -0.083734290 5 6 -0.001982951 -0.039483008 -0.003532046 6 6 -0.000742676 -0.037580974 -0.072641039 7 1 0.000633589 -0.000673429 -0.007756294 8 1 -0.042375270 0.029938921 0.004188526 9 1 0.000186936 -0.005603816 -0.001518243 10 1 -0.000308607 0.000764448 0.000693553 11 1 0.013413824 -0.003034311 -0.012761012 12 1 -0.000603496 0.000167212 -0.002060074 13 1 0.007449548 -0.003026639 -0.000223795 14 1 0.007107660 0.008026955 0.000659014 15 6 0.001150587 -0.013716020 -0.005283161 16 6 0.026763327 -0.077363612 0.078191891 17 6 -0.070003897 0.098119763 0.138623520 18 6 0.001805894 0.005572345 0.000241701 19 1 -0.005277943 -0.015953239 0.120726631 20 1 0.000041105 -0.033399905 0.041236238 21 8 -0.000173447 0.000642047 0.002261325 22 8 0.000387221 -0.003461079 0.001737141 23 8 -0.000703627 0.002788861 -0.000800494 ------------------------------------------------------------------- Cartesian Forces: Max 0.138623520 RMS 0.038949487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.174432746 RMS 0.036802215 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 1 3 2 ITU= 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63047. Iteration 1 RMS(Cart)= 0.16940879 RMS(Int)= 0.01046404 Iteration 2 RMS(Cart)= 0.02347374 RMS(Int)= 0.00153940 Iteration 3 RMS(Cart)= 0.00020424 RMS(Int)= 0.00153471 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00153471 Iteration 1 RMS(Cart)= 0.00064052 RMS(Int)= 0.00006365 Iteration 2 RMS(Cart)= 0.00003476 RMS(Int)= 0.00006527 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.00006564 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00006572 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71243 -0.02356 0.01116 0.00000 0.01184 2.72427 R2 2.56897 0.00118 -0.01290 0.00000 -0.01246 2.55650 R3 2.07967 0.00948 -0.00048 0.00000 -0.00048 2.07919 R4 2.53974 0.00132 -0.00107 0.00000 -0.00080 2.53894 R5 2.08001 -0.00094 -0.00062 0.00000 -0.00062 2.07939 R6 2.86429 0.01973 -0.02794 0.00000 -0.02849 2.83580 R7 2.09273 -0.00111 -0.00502 0.00000 -0.00502 2.08771 R8 4.29179 0.16900 0.00000 0.00000 0.00000 4.29179 R9 2.76342 0.05410 0.04714 0.00000 0.04743 2.81084 R10 2.06948 0.06222 0.02734 0.00000 0.02925 2.09873 R11 2.13331 0.00020 -0.00266 0.00000 -0.00266 2.13065 R12 2.82499 0.03360 -0.14814 0.00000 -0.14571 2.67928 R13 2.76421 0.06479 0.01337 0.00000 0.01308 2.77728 R14 2.14322 0.00010 -0.00682 0.00000 -0.00682 2.13640 R15 2.13011 -0.00184 -0.00132 0.00000 -0.00132 2.12880 R16 2.09733 -0.00072 -0.00696 0.00000 -0.00696 2.09037 R17 4.24482 0.17443 0.00000 0.00000 0.00000 4.24482 R18 2.52974 -0.00738 -0.13053 0.00000 -0.13148 2.39826 R19 2.83278 0.00238 -0.00054 0.00000 0.00000 2.83278 R20 2.64978 -0.01426 0.00539 0.00000 0.00524 2.65502 R21 2.30251 0.00236 -0.00152 0.00000 -0.00152 2.30099 R22 2.70429 -0.04732 -0.06484 0.00000 -0.06477 2.63952 R23 2.23244 -0.05607 -0.06896 0.00000 -0.06703 2.16541 R24 2.85224 0.00406 -0.00982 0.00000 -0.01008 2.84217 R25 2.01802 0.00436 0.01796 0.00000 0.01796 2.03598 R26 2.66002 -0.01931 0.00043 0.00000 -0.00021 2.65981 R27 2.30271 0.00371 -0.00160 0.00000 -0.00160 2.30111 A1 2.11424 -0.00859 -0.00259 0.00000 -0.00218 2.11206 A2 2.04620 -0.00025 0.00128 0.00000 0.00107 2.04727 A3 2.12274 0.00882 0.00131 0.00000 0.00111 2.12385 A4 2.05515 -0.00796 0.02210 0.00000 0.02253 2.07768 A5 2.07479 0.00421 -0.01045 0.00000 -0.01050 2.06429 A6 2.15092 0.00412 -0.01031 0.00000 -0.01038 2.14053 A7 2.12169 0.05741 0.01134 0.00000 0.01044 2.13213 A8 2.12666 -0.02712 -0.00248 0.00000 -0.00200 2.12466 A9 2.03464 -0.02971 -0.00875 0.00000 -0.00830 2.02634 A10 2.12455 -0.05724 -0.04050 0.00000 -0.03950 2.08505 A11 1.90316 0.01452 -0.00683 0.00000 -0.00666 1.89650 A12 1.93944 -0.03328 -0.02263 0.00000 -0.02286 1.91658 A13 0.94501 0.05214 0.01981 0.00000 0.01819 0.96319 A14 1.74367 0.03557 0.06547 0.00000 0.06486 1.80853 A15 1.85713 0.05495 0.01775 0.00000 0.01704 1.87418 A16 1.88381 -0.05507 0.00400 0.00000 0.00818 1.89199 A17 1.87454 -0.00398 -0.00566 0.00000 -0.00407 1.87047 A18 2.53027 0.00200 -0.01749 0.00000 -0.02056 2.50971 A19 1.92085 -0.00216 0.04364 0.00000 0.04396 1.96481 A20 1.88353 -0.00757 0.00849 0.00000 0.00887 1.89240 A21 1.95464 0.01600 -0.02252 0.00000 -0.02302 1.93162 A22 1.89152 0.02192 -0.00135 0.00000 -0.00060 1.89092 A23 1.99208 -0.02608 -0.04534 0.00000 -0.04590 1.94618 A24 1.81433 -0.00071 0.01746 0.00000 0.01747 1.83181 A25 2.22200 0.01617 -0.02951 0.00000 -0.02985 2.19215 A26 2.07261 -0.00873 0.01969 0.00000 0.01999 2.09260 A27 1.98606 -0.00945 0.01124 0.00000 0.01156 1.99762 A28 1.90278 0.01920 -0.00418 0.00000 -0.00321 1.89957 A29 2.34532 -0.01159 0.00165 0.00000 0.00116 2.34649 A30 2.03505 -0.00760 0.00255 0.00000 0.00207 2.03712 A31 1.88622 -0.01347 -0.00265 0.00000 -0.00400 1.88222 A32 2.06599 -0.08256 0.01878 0.00000 0.01500 2.08099 A33 2.32641 0.09874 -0.01359 0.00000 -0.00800 2.31841 A34 1.82047 0.00928 0.02816 0.00000 0.02906 1.84953 A35 2.51342 0.04721 -0.10060 0.00000 -0.10105 2.41237 A36 1.94924 -0.05646 0.07248 0.00000 0.07203 2.02127 A37 1.93290 0.00501 -0.01844 0.00000 -0.01865 1.91425 A38 2.33056 -0.00296 0.00867 0.00000 0.00879 2.33935 A39 2.01949 -0.00190 0.00990 0.00000 0.01002 2.02951 A40 2.31232 0.01480 -0.06379 0.00000 -0.05286 2.25946 A41 2.09445 -0.02369 -0.14319 0.00000 -0.13875 1.95570 A42 1.88128 -0.01934 -0.00226 0.00000 -0.00245 1.87883 D1 0.05197 -0.01705 -0.02271 0.00000 -0.02335 0.02862 D2 3.12267 -0.01140 0.00853 0.00000 0.00894 3.13161 D3 -3.08744 -0.00462 -0.02397 0.00000 -0.02485 -3.11230 D4 -0.01674 0.00104 0.00727 0.00000 0.00744 -0.00931 D5 0.06104 0.04160 -0.02681 0.00000 -0.02767 0.03337 D6 3.12130 0.00857 0.00805 0.00000 0.00771 3.12901 D7 -3.08283 0.02860 -0.02550 0.00000 -0.02610 -3.10893 D8 -0.02257 -0.00443 0.00937 0.00000 0.00928 -0.01329 D9 -0.08067 -0.01667 0.03554 0.00000 0.03669 -0.04398 D10 3.03910 0.01560 0.04530 0.00000 0.04692 3.08602 D11 3.13515 -0.02257 0.00280 0.00000 0.00284 3.13799 D12 -0.02827 0.00970 0.01256 0.00000 0.01307 -0.01520 D13 0.00598 0.02712 -0.00373 0.00000 -0.00459 0.00138 D14 2.01834 0.04904 0.05070 0.00000 0.05028 2.06862 D15 -2.20188 0.03328 0.02701 0.00000 0.02808 -2.17379 D16 1.57662 0.02474 0.04008 0.00000 0.04437 1.62099 D17 -3.11489 -0.00348 -0.01302 0.00000 -0.01434 -3.12923 D18 -1.10253 0.01844 0.04141 0.00000 0.04053 -1.06200 D19 0.96044 0.00268 0.01771 0.00000 0.01833 0.97878 D20 -1.54424 -0.00587 0.03079 0.00000 0.03462 -1.50962 D21 0.08859 -0.00686 -0.03690 0.00000 -0.03668 0.05191 D22 2.14954 0.01387 -0.00648 0.00000 -0.00585 2.14369 D23 -2.14707 0.01710 0.00720 0.00000 0.00790 -2.13917 D24 -2.00277 -0.02284 -0.05608 0.00000 -0.05717 -2.05995 D25 0.05818 -0.00211 -0.02566 0.00000 -0.02634 0.03183 D26 2.04476 0.00112 -0.01198 0.00000 -0.01259 2.03216 D27 2.33284 -0.04896 -0.08485 0.00000 -0.08553 2.24731 D28 -1.88939 -0.02824 -0.05443 0.00000 -0.05470 -1.94410 D29 0.09719 -0.02500 -0.04075 0.00000 -0.04096 0.05623 D30 -0.93100 -0.03916 -0.06004 0.00000 -0.06072 -0.99172 D31 1.12995 -0.01843 -0.02961 0.00000 -0.02989 1.10006 D32 3.11653 -0.01520 -0.01593 0.00000 -0.01614 3.10039 D33 -2.01290 -0.06839 -0.13634 0.00000 -0.13801 -2.15091 D34 0.02251 -0.10344 -0.18743 0.00000 -0.19105 -0.16853 D35 2.95885 -0.08405 -0.14148 0.00000 -0.14363 2.81522 D36 -0.12516 -0.02981 0.05348 0.00000 0.05418 -0.07098 D37 3.09435 0.00187 0.01993 0.00000 0.02002 3.11437 D38 -2.18117 -0.03234 0.01727 0.00000 0.01756 -2.16362 D39 1.03834 -0.00065 -0.01628 0.00000 -0.01660 1.02174 D40 2.08971 -0.03066 0.02206 0.00000 0.02246 2.11218 D41 -0.97396 0.00103 -0.01149 0.00000 -0.01170 -0.98566 D42 -0.04453 0.01329 0.01851 0.00000 0.01853 -0.02600 D43 -3.09705 -0.01946 -0.01808 0.00000 -0.01799 -3.11504 D44 3.10561 0.01284 0.01481 0.00000 0.01479 3.12040 D45 0.05309 -0.01991 -0.02179 0.00000 -0.02173 0.03136 D46 0.02565 -0.00807 -0.01063 0.00000 -0.01063 0.01502 D47 -3.12278 -0.00776 -0.00767 0.00000 -0.00763 -3.13041 D48 0.04255 -0.01295 -0.01759 0.00000 -0.01752 0.02503 D49 -3.08488 -0.01569 -0.02393 0.00000 -0.02411 -3.10899 D50 3.07640 0.01184 0.02754 0.00000 0.02767 3.10407 D51 -0.05103 0.00909 0.02120 0.00000 0.02108 -0.02995 D52 -2.50427 -0.03169 -0.03761 0.00000 -0.03638 -2.54065 D53 -1.54898 -0.02145 -0.05546 0.00000 -0.05641 -1.60539 D54 0.75376 -0.06319 -0.08595 0.00000 -0.08459 0.66918 D55 1.70906 -0.05296 -0.10379 0.00000 -0.10462 1.60444 D56 -0.02858 0.00787 0.01189 0.00000 0.01186 -0.01671 D57 3.13806 0.00025 0.00149 0.00000 0.00153 3.13958 D58 3.10406 0.01038 0.01545 0.00000 0.01522 3.11927 D59 -0.01250 0.00276 0.00505 0.00000 0.00488 -0.00762 D60 0.00147 -0.00003 -0.00083 0.00000 -0.00096 0.00051 D61 3.12291 0.00607 0.00756 0.00000 0.00740 3.13031 Item Value Threshold Converged? Maximum Force 0.104711 0.000450 NO RMS Force 0.028965 0.000300 NO Maximum Displacement 0.875942 0.001800 NO RMS Displacement 0.178722 0.001200 NO Predicted change in Energy=-1.200323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352018 -0.003732 0.137880 2 6 0 0.500329 1.430061 0.160511 3 6 0 -0.593289 2.200904 0.038332 4 6 0 -1.960116 1.619972 -0.176677 5 6 0 -2.123275 0.143714 -0.257295 6 6 0 -0.861193 -0.576302 -0.036677 7 1 0 -0.537794 3.302463 0.101558 8 1 0 -2.607360 1.908327 0.678520 9 1 0 -2.860159 -0.178293 0.537320 10 1 0 -0.952096 -1.678423 -0.062947 11 1 0 1.262572 -0.607374 0.268583 12 1 0 1.506592 1.847633 0.315016 13 1 0 -2.601556 -0.150824 -1.233780 14 1 0 -2.420900 2.061055 -1.106388 15 6 0 -1.396278 1.857551 3.375806 16 6 0 -1.246816 1.270798 2.004489 17 6 0 -0.849783 -0.060482 2.149530 18 6 0 -0.785990 -0.314262 3.630602 19 1 0 -1.406807 1.940711 1.088700 20 1 0 -0.589481 -0.894469 1.519064 21 8 0 -1.120371 0.861812 4.327827 22 8 0 -0.503573 -1.283180 4.311938 23 8 0 -1.695261 2.957225 3.804703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441621 0.000000 3 C 2.400820 1.343550 0.000000 4 C 2.842767 2.490693 1.500643 0.000000 5 C 2.510971 2.951702 2.580753 1.487434 0.000000 6 C 1.352844 2.432718 2.791106 2.459848 1.469675 7 H 3.424034 2.141743 1.104766 2.220628 3.552495 8 H 3.564573 3.186659 2.133524 1.110601 2.055225 9 H 3.241621 3.744552 3.323894 2.133923 1.130532 10 H 2.132050 3.438335 3.897202 3.450862 2.174767 11 H 1.100262 2.178035 3.373968 3.942720 3.507797 12 H 2.189057 1.100365 2.147290 3.508797 4.050533 13 H 3.259860 3.750325 3.343955 2.159776 1.126511 14 H 3.674318 3.246037 2.161042 1.127492 2.117955 15 C 4.123721 3.757391 3.449843 3.604787 4.082302 16 C 2.768560 2.545218 2.271117 2.321251 2.674728 17 C 2.343989 2.828554 3.104322 3.077012 2.730620 18 C 3.686543 4.091309 4.389487 4.428905 4.136885 19 H 2.788975 2.181620 1.353804 1.417816 2.356742 20 H 1.894071 2.904616 3.431315 3.328151 2.566281 21 O 4.524682 4.507338 4.524461 4.644408 4.748139 22 O 4.448796 5.060024 5.514581 5.540530 5.053450 23 O 5.138502 4.520285 3.996488 4.208299 4.959725 6 7 8 9 10 6 C 0.000000 7 H 3.894677 0.000000 8 H 3.119934 2.561172 0.000000 9 H 2.117487 4.207010 2.106616 0.000000 10 H 1.106176 5.000793 4.019260 2.500283 0.000000 11 H 2.145816 4.307672 4.633915 4.153702 2.482300 12 H 3.406692 2.518255 4.130426 4.818954 4.315214 13 H 2.154750 4.238801 2.810166 1.790091 2.534783 14 H 3.245399 2.558576 1.801107 2.812366 4.150885 15 C 4.225517 3.680417 2.957136 3.787428 4.952316 16 C 2.779720 2.872547 2.003926 2.618268 3.613731 17 C 2.246264 3.949801 3.021449 2.579673 2.742855 18 C 3.677398 5.059294 4.119718 3.726802 3.940917 19 H 2.810609 1.893146 1.269103 2.628009 3.825074 20 H 1.611021 4.430151 3.554436 2.575404 1.802452 21 O 4.602634 4.915030 4.077226 4.298444 5.075432 22 O 4.420184 6.225480 5.273838 4.584977 4.415542 23 O 5.285611 3.895151 3.421276 4.675922 6.082783 11 12 13 14 15 11 H 0.000000 12 H 2.467542 0.000000 13 H 4.170973 4.823845 0.000000 14 H 4.751738 4.182239 2.222898 0.000000 15 C 4.774953 4.218435 5.170547 4.602317 0.000000 16 C 3.583005 3.281511 3.787178 3.417680 1.499042 17 C 2.880816 3.543847 3.810991 4.191697 2.341209 18 C 3.947872 4.574148 5.194728 5.545640 2.270273 19 H 3.780333 3.015816 3.346022 2.421007 2.288642 20 H 2.253049 3.655459 3.489929 4.356858 3.416435 21 O 4.930962 4.896471 5.843870 5.714914 1.404978 22 O 4.463710 5.460600 6.036452 6.649684 3.396683 23 O 5.827460 4.864255 5.988961 5.044649 1.217632 16 17 18 19 20 16 C 0.000000 17 C 1.396773 0.000000 18 C 2.317113 1.504011 0.000000 19 H 1.145885 2.332469 3.454212 0.000000 20 H 2.314326 1.077395 2.198601 2.981859 0.000000 21 O 2.362446 2.380929 1.407510 3.426078 3.354924 22 O 3.521297 2.508159 1.217695 4.647427 2.821103 23 O 2.507172 3.544148 3.399958 2.914306 4.613290 21 22 23 21 O 0.000000 22 O 2.231969 0.000000 23 O 2.234930 4.433785 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 1.644254 -1.181526 0.992766 2 6 0 1.696266 0.155973 1.528176 3 6 0 1.824823 1.192354 0.682887 4 6 0 1.971909 1.001604 -0.798298 5 6 0 1.975282 -0.374888 -1.361960 6 6 0 1.755754 -1.404884 -0.336845 7 1 0 1.817349 2.237805 1.039938 8 1 0 1.113746 1.490220 -1.306477 9 1 0 1.145085 -0.450360 -2.125621 10 1 0 1.725293 -2.439686 -0.726565 11 1 0 1.510161 -2.006619 1.708179 12 1 0 1.591264 0.286540 2.615710 13 1 0 2.922066 -0.564770 -1.942110 14 1 0 2.908597 1.515432 -1.158622 15 6 0 -1.547065 1.214618 -0.046009 16 6 0 -0.202487 0.555892 -0.118924 17 6 0 -0.401282 -0.826461 -0.095348 18 6 0 -1.890596 -1.029511 -0.042766 19 1 0 0.740130 1.207398 -0.127051 20 1 0 0.194675 -1.724014 -0.098990 21 8 0 -2.538532 0.219664 -0.014069 22 8 0 -2.610313 -2.011143 -0.008322 23 8 0 -1.929845 2.370108 -0.015166 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2835098 0.7086702 0.5571103 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 461.5628928433 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 Lowest energy guess from the checkpoint file: "H:\Comp Phys\Diels Alder\Regio\DW_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 -0.033302 0.016181 0.007742 Ang= -4.34 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998025 0.053896 -0.022078 -0.023548 Ang= 7.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.144395494131 A.U. after 13 cycles NFock= 12 Conv=0.87D-08 -V/T= 1.0031 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 0.024975992 0.006649774 -0.047300857 2 6 0.021654582 -0.002950697 -0.016859539 3 6 0.043461403 0.031273313 -0.076484340 4 6 -0.043920655 0.015867842 -0.106271844 5 6 -0.004203701 -0.022364063 -0.009788062 6 6 0.009339717 -0.019397236 -0.071547431 7 1 0.001684966 0.002387184 -0.006622220 8 1 -0.047502656 0.020233811 -0.007673208 9 1 -0.000745088 -0.003315301 -0.001398799 10 1 -0.000592056 -0.004221830 -0.006379687 11 1 0.000817892 -0.000951665 -0.000502132 12 1 -0.000232775 0.000174262 -0.001148469 13 1 0.004530025 -0.001428751 -0.000839726 14 1 0.003402803 0.004622876 -0.000838982 15 6 0.001501505 -0.010115492 -0.003058804 16 6 0.023536635 -0.068335558 0.100839983 17 6 -0.037552738 0.067263977 0.093057120 18 6 0.002051026 0.005027701 -0.001849470 19 1 0.003277865 0.000166832 0.123939170 20 1 -0.004456597 -0.020801030 0.035163176 21 8 -0.000329931 0.000408381 0.003130797 22 8 0.000141683 -0.003355814 0.002118956 23 8 -0.000839897 0.003161486 0.000314368 ------------------------------------------------------------------- Cartesian Forces: Max 0.123939170 RMS 0.034514285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.138855527 RMS 0.022886116 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 2 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00837 0.00948 0.00983 0.01181 Eigenvalues --- 0.01327 0.01379 0.01555 0.01712 0.01722 Eigenvalues --- 0.02097 0.02111 0.02232 0.02420 0.02853 Eigenvalues --- 0.03200 0.04041 0.05005 0.06653 0.09313 Eigenvalues --- 0.09560 0.10312 0.11590 0.13015 0.14838 Eigenvalues --- 0.15984 0.15987 0.15999 0.16000 0.16429 Eigenvalues --- 0.18213 0.21293 0.21976 0.22294 0.24462 Eigenvalues --- 0.24866 0.24998 0.25016 0.26286 0.29080 Eigenvalues --- 0.30992 0.31007 0.31007 0.31097 0.32454 Eigenvalues --- 0.32946 0.33486 0.33560 0.33606 0.33691 Eigenvalues --- 0.33704 0.34655 0.37425 0.41519 0.42986 Eigenvalues --- 0.44801 0.53755 0.55567 0.58300 0.96929 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 RFO step: Lambda=-1.07701453D-01 EMin= 2.48364279D-03 Quartic linear search produced a step of -0.03042. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.920 Iteration 1 RMS(Cart)= 0.14163013 RMS(Int)= 0.01131873 Iteration 2 RMS(Cart)= 0.01781587 RMS(Int)= 0.00201639 Iteration 3 RMS(Cart)= 0.00017504 RMS(Int)= 0.00201092 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00201092 Iteration 1 RMS(Cart)= 0.00070126 RMS(Int)= 0.00009537 Iteration 2 RMS(Cart)= 0.00008916 RMS(Int)= 0.00010189 Iteration 3 RMS(Cart)= 0.00001944 RMS(Int)= 0.00010503 Iteration 4 RMS(Cart)= 0.00000464 RMS(Int)= 0.00010587 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00010607 Iteration 6 RMS(Cart)= 0.00000027 RMS(Int)= 0.00010613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72427 -0.01724 0.00018 -0.04354 -0.04409 2.68018 R2 2.55650 0.00940 -0.00024 0.01840 0.01766 2.57417 R3 2.07919 0.00114 -0.00001 0.00240 0.00240 2.08159 R4 2.53894 0.01033 -0.00003 0.01434 0.01414 2.55308 R5 2.07939 -0.00031 -0.00001 -0.00012 -0.00014 2.07925 R6 2.83580 0.02932 -0.00048 0.05431 0.05490 2.89071 R7 2.08771 0.00209 -0.00009 0.00777 0.00768 2.09539 R8 4.29179 0.12844 0.00000 0.00000 0.00000 4.29179 R9 2.81084 0.02632 0.00083 0.02892 0.02998 2.84083 R10 2.09873 0.03505 0.00043 0.05439 0.05197 2.15071 R11 2.13065 0.00111 -0.00005 0.00418 0.00414 2.13479 R12 2.67928 0.06989 -0.00272 0.19723 0.19042 2.86971 R13 2.77728 0.03072 0.00025 0.04890 0.04929 2.82657 R14 2.13640 0.00045 -0.00012 0.00524 0.00511 2.14151 R15 2.12880 -0.00082 -0.00002 -0.00079 -0.00082 2.12798 R16 2.09037 0.00441 -0.00012 0.01408 0.01396 2.10433 R17 4.24482 0.13886 0.00000 0.00000 0.00000 4.24482 R18 2.39826 0.03070 -0.00230 0.21397 0.21702 2.61528 R19 2.83278 0.00019 -0.00003 -0.00103 -0.00146 2.83132 R20 2.65502 -0.00799 0.00010 -0.01531 -0.01514 2.63988 R21 2.30099 0.00317 -0.00003 0.00369 0.00366 2.30466 R22 2.63952 -0.01640 -0.00116 0.02568 0.02419 2.66371 R23 2.16541 -0.00692 -0.00129 -0.04983 -0.05115 2.11426 R24 2.84217 0.00428 -0.00017 0.01562 0.01568 2.85784 R25 2.03598 -0.00555 0.00032 -0.02352 -0.02320 2.01278 R26 2.65981 -0.00855 0.00003 -0.01173 -0.01124 2.64856 R27 2.30111 0.00389 -0.00003 0.00431 0.00428 2.30539 A1 2.11206 -0.00861 -0.00006 -0.03225 -0.03511 2.07695 A2 2.04727 0.00471 0.00003 0.01745 0.01789 2.06516 A3 2.12385 0.00390 0.00003 0.01476 0.01523 2.13908 A4 2.07768 -0.00661 0.00038 -0.03488 -0.03639 2.04129 A5 2.06429 0.00347 -0.00019 0.01765 0.01830 2.08260 A6 2.14053 0.00310 -0.00018 0.01660 0.01730 2.15783 A7 2.13213 0.03252 0.00023 0.09029 0.08868 2.22081 A8 2.12466 -0.01684 -0.00006 -0.04883 -0.05009 2.07458 A9 2.02634 -0.01555 -0.00017 -0.04045 -0.04203 1.98431 A10 2.08505 -0.03299 -0.00075 -0.06918 -0.07182 2.01323 A11 1.89650 0.00588 -0.00013 -0.03218 -0.03323 1.86328 A12 1.91658 -0.01155 -0.00040 0.02131 0.02224 1.93882 A13 0.96319 0.02960 0.00040 -0.03245 -0.03111 0.93208 A14 1.80853 0.02014 0.00119 0.04411 0.04558 1.85410 A15 1.87418 0.02683 0.00034 0.06658 0.06834 1.94252 A16 1.89199 -0.03621 -0.00006 -0.09868 -0.10401 1.78798 A17 1.87047 -0.00487 -0.00015 -0.02925 -0.03103 1.83944 A18 2.50971 0.00955 -0.00022 0.03919 0.04086 2.55057 A19 1.96481 -0.00451 0.00077 -0.02995 -0.02981 1.93500 A20 1.89240 -0.00274 0.00014 -0.00151 -0.00116 1.89124 A21 1.93162 0.00914 -0.00039 0.02949 0.02920 1.96082 A22 1.89092 0.00770 -0.00005 0.00701 0.00626 1.89718 A23 1.94618 -0.00824 -0.00079 0.00502 0.00540 1.95157 A24 1.83181 -0.00096 0.00031 -0.00920 -0.00904 1.82277 A25 2.19215 0.01925 -0.00052 0.07010 0.06644 2.25859 A26 2.09260 -0.00872 0.00034 -0.03577 -0.03671 2.05588 A27 1.99762 -0.01121 0.00019 -0.03889 -0.04013 1.95749 A28 1.89957 0.00890 -0.00010 0.02025 0.01931 1.91888 A29 2.34649 -0.00543 0.00004 -0.01206 -0.01161 2.33488 A30 2.03712 -0.00347 0.00006 -0.00816 -0.00770 2.02942 A31 1.88222 -0.00302 -0.00001 -0.00031 0.00039 1.88262 A32 2.08099 -0.03309 0.00045 -0.08976 -0.08670 1.99429 A33 2.31841 0.03675 -0.00041 0.09392 0.08779 2.40620 A34 1.84953 -0.00212 0.00047 -0.02918 -0.02939 1.82014 A35 2.41237 0.04129 -0.00178 0.19625 0.19466 2.60703 A36 2.02127 -0.03915 0.00131 -0.16694 -0.16535 1.85592 A37 1.91425 0.00661 -0.00032 0.02976 0.02941 1.94366 A38 2.33935 -0.00338 0.00015 -0.01452 -0.01456 2.32479 A39 2.02951 -0.00318 0.00017 -0.01489 -0.01488 2.01462 A40 2.25946 0.01067 -0.00147 0.03930 0.03013 2.28959 A41 1.95570 0.01569 -0.00269 0.10964 0.10151 2.05721 A42 1.87883 -0.01019 -0.00003 -0.01938 -0.01944 1.85939 D1 0.02862 -0.00452 -0.00039 -0.03942 -0.03967 -0.01105 D2 3.13161 -0.00580 0.00014 -0.05669 -0.05712 3.07448 D3 -3.11230 0.00283 -0.00040 0.02557 0.02574 -3.08656 D4 -0.00931 0.00155 0.00012 0.00830 0.00828 -0.00102 D5 0.03337 0.02005 -0.00045 0.15114 0.15128 0.18465 D6 3.12901 0.00056 0.00015 0.02195 0.02283 -3.13134 D7 -3.10893 0.01238 -0.00044 0.08328 0.08297 -3.02597 D8 -0.01329 -0.00711 0.00017 -0.04592 -0.04549 -0.05878 D9 -0.04398 -0.01142 0.00060 -0.09912 -0.09918 -0.14316 D10 3.08602 0.00283 0.00076 0.00892 0.00816 3.09418 D11 3.13799 -0.01007 0.00005 -0.08101 -0.08085 3.05714 D12 -0.01520 0.00418 0.00021 0.02703 0.02649 0.01129 D13 0.00138 0.01231 -0.00004 0.13294 0.13239 0.13377 D14 2.06862 0.02140 0.00092 0.11774 0.12037 2.18899 D15 -2.17379 0.01244 0.00045 0.07601 0.07635 -2.09744 D16 1.62099 0.00199 0.00058 0.03080 0.02875 1.64974 D17 -3.12923 -0.00115 -0.00019 0.03074 0.02986 -3.09938 D18 -1.06200 0.00793 0.00077 0.01553 0.01783 -1.04416 D19 0.97878 -0.00102 0.00030 -0.02619 -0.02618 0.95259 D20 -1.50962 -0.01147 0.00043 -0.07140 -0.07379 -1.58341 D21 0.05191 0.00085 -0.00066 -0.03234 -0.03082 0.02109 D22 2.14369 0.00582 -0.00013 -0.04324 -0.04196 2.10173 D23 -2.13917 0.00805 0.00011 -0.03921 -0.03755 -2.17672 D24 -2.05995 -0.00252 -0.00097 0.01725 0.02070 -2.03925 D25 0.03183 0.00245 -0.00044 0.00634 0.00956 0.04139 D26 2.03216 0.00468 -0.00020 0.01037 0.01396 2.04612 D27 2.24731 -0.01669 -0.00149 0.00393 0.00315 2.25046 D28 -1.94410 -0.01172 -0.00096 -0.00698 -0.00799 -1.95208 D29 0.05623 -0.00949 -0.00072 -0.00295 -0.00359 0.05265 D30 -0.99172 -0.01469 -0.00105 0.05426 0.04976 -0.94196 D31 1.10006 -0.00971 -0.00052 0.04335 0.03862 1.13868 D32 3.10039 -0.00748 -0.00028 0.04738 0.04302 -3.13978 D33 -2.15091 -0.01427 -0.00238 0.00158 -0.00141 -2.15232 D34 -0.16853 -0.03053 -0.00323 -0.02418 -0.02077 -0.18930 D35 2.81522 -0.02800 -0.00246 0.05257 0.05201 2.86724 D36 -0.07098 -0.01814 0.00093 -0.10970 -0.10891 -0.17989 D37 3.11437 0.00040 0.00035 0.01345 0.01384 3.12821 D38 -2.16362 -0.01708 0.00030 -0.09390 -0.09333 -2.25695 D39 1.02174 0.00147 -0.00028 0.02926 0.02941 1.05115 D40 2.11218 -0.01594 0.00038 -0.08968 -0.08910 2.02308 D41 -0.98566 0.00261 -0.00020 0.03347 0.03365 -0.95201 D42 -0.02600 0.00599 0.00033 0.03747 0.03748 0.01148 D43 -3.11504 -0.00617 -0.00033 -0.03093 -0.02621 -3.14126 D44 3.12040 0.00499 0.00026 0.02865 0.02711 -3.13567 D45 0.03136 -0.00717 -0.00039 -0.03975 -0.03658 -0.00522 D46 0.01502 -0.00344 -0.00019 -0.01993 -0.01916 -0.00414 D47 -3.13041 -0.00265 -0.00014 -0.01291 -0.01085 -3.14126 D48 0.02503 -0.00606 -0.00032 -0.03840 -0.03804 -0.01301 D49 -3.10899 -0.00909 -0.00042 -0.06131 -0.06491 3.10929 D50 3.10407 0.00512 0.00049 0.03445 0.03965 -3.13947 D51 -0.02995 0.00209 0.00038 0.01153 0.01278 -0.01717 D52 -2.54065 -0.01680 -0.00071 -0.11895 -0.11941 -2.66006 D53 -1.60539 -0.01238 -0.00096 -0.10670 -0.10715 -1.71254 D54 0.66918 -0.03021 -0.00157 -0.20187 -0.20345 0.46573 D55 1.60444 -0.02579 -0.00183 -0.18962 -0.19119 1.41325 D56 -0.01671 0.00400 0.00021 0.02718 0.02792 0.01121 D57 3.13958 -0.00061 0.00003 -0.00487 -0.00397 3.13561 D58 3.11927 0.00661 0.00028 0.04582 0.04377 -3.12014 D59 -0.00762 0.00200 0.00010 0.01378 0.01187 0.00426 D60 0.00051 -0.00025 -0.00001 -0.00343 -0.00475 -0.00425 D61 3.13031 0.00343 0.00014 0.02218 0.02091 -3.13197 Item Value Threshold Converged? Maximum Force 0.046375 0.000450 NO RMS Force 0.014366 0.000300 NO Maximum Displacement 0.646198 0.001800 NO RMS Displacement 0.142623 0.001200 NO Predicted change in Energy=-8.075392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446034 0.100957 0.075550 2 6 0 0.527568 1.516008 0.125823 3 6 0 -0.636212 2.199209 0.061503 4 6 0 -2.026693 1.633633 -0.232871 5 6 0 -2.111429 0.134053 -0.296069 6 6 0 -0.779028 -0.486996 -0.019844 7 1 0 -0.613171 3.304729 0.143956 8 1 0 -2.700140 1.954389 0.626703 9 1 0 -2.845847 -0.215540 0.493009 10 1 0 -0.820307 -1.599440 -0.047818 11 1 0 1.376033 -0.480158 0.179357 12 1 0 1.508229 1.994589 0.266926 13 1 0 -2.549227 -0.229467 -1.267790 14 1 0 -2.471758 2.109027 -1.155961 15 6 0 -1.236650 1.837939 3.337915 16 6 0 -1.240394 1.172919 1.995323 17 6 0 -1.025689 -0.205817 2.195060 18 6 0 -0.874231 -0.346736 3.693149 19 1 0 -1.416803 1.869448 1.137720 20 1 0 -0.931435 -1.186728 1.790826 21 8 0 -1.009385 0.890013 4.338561 22 8 0 -0.678741 -1.301793 4.426602 23 8 0 -1.381314 2.990646 3.708984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418290 0.000000 3 C 2.360957 1.351030 0.000000 4 C 2.925509 2.582004 1.529696 0.000000 5 C 2.584533 3.008670 2.563004 1.503301 0.000000 6 C 1.362191 2.395920 2.691228 2.469639 1.495759 7 H 3.375019 2.121588 1.108830 2.220947 3.534343 8 H 3.692884 3.295626 2.153877 1.138105 2.124079 9 H 3.333305 3.809594 3.301469 2.148803 1.133238 10 H 2.123721 3.398961 3.804678 3.455774 2.175689 11 H 1.101529 2.169663 3.352913 4.026982 3.572908 12 H 2.179616 1.100294 2.163953 3.588281 4.108586 13 H 3.299293 3.802040 3.365280 2.194366 1.126080 14 H 3.749997 3.315207 2.204446 1.129680 2.183981 15 C 4.060980 3.678809 3.350510 3.662843 4.107834 16 C 2.771042 2.595849 2.271116 2.407358 2.662409 17 C 2.598538 3.107897 3.238503 3.206311 2.738624 18 C 3.876926 4.261534 4.441547 4.545731 4.204245 19 H 2.779556 2.220232 1.369784 1.518583 2.355812 20 H 2.549064 3.493666 3.813435 3.639969 2.737148 21 O 4.573196 4.527831 4.488483 4.741928 4.823460 22 O 4.707918 5.281277 5.595795 5.669603 5.139832 23 O 4.989123 4.319425 3.806004 4.218557 4.973293 6 7 8 9 10 6 C 0.000000 7 H 3.798883 0.000000 8 H 3.173177 2.532173 0.000000 9 H 2.146729 4.183178 2.178921 0.000000 10 H 1.113562 4.912287 4.076574 2.512067 0.000000 11 H 2.164259 4.275927 4.768891 4.241777 2.475543 12 H 3.387041 2.496382 4.223911 4.888124 4.293972 13 H 2.181122 4.269881 2.895014 1.785662 2.520778 14 H 3.300823 2.563948 1.803874 2.874484 4.208088 15 C 4.109657 3.569534 3.083186 3.860024 4.842737 16 C 2.651240 2.892332 2.148179 2.600432 3.469420 17 C 2.246264 4.086701 3.151193 2.491996 2.648560 18 C 3.716861 5.098835 4.246435 3.761035 3.945505 19 H 2.701765 1.921828 1.383946 2.608638 3.714094 20 H 1.947146 4.794440 3.788155 2.508487 1.887668 21 O 4.576561 4.856187 4.215382 4.402626 5.047123 22 O 4.521597 6.290104 5.397038 4.620547 4.486543 23 O 5.134287 3.660344 3.509073 4.771477 5.957951 11 12 13 14 15 11 H 0.000000 12 H 2.479822 0.000000 13 H 4.191031 4.874908 0.000000 14 H 4.826225 4.228238 2.342448 0.000000 15 C 4.709159 4.121878 5.216277 4.668393 0.000000 16 C 3.588327 3.349243 3.785187 3.510434 1.498272 17 C 3.147474 3.870430 3.783260 4.321916 2.351076 18 C 4.174713 4.785073 5.237393 5.665398 2.242843 19 H 3.773465 3.054464 3.387375 2.536001 2.207783 20 H 2.901807 4.288940 3.590088 4.681683 3.411049 21 O 4.986639 4.912910 5.920770 5.815007 1.396963 22 O 4.789184 5.740373 6.088900 6.783334 3.369633 23 O 5.666367 4.603189 6.041642 5.063004 1.219571 16 17 18 19 20 16 C 0.000000 17 C 1.409576 0.000000 18 C 2.307821 1.512306 0.000000 19 H 1.118819 2.361707 3.425795 0.000000 20 H 2.388558 1.065118 2.080311 3.162648 0.000000 21 O 2.371532 2.407427 1.401560 3.372042 3.287839 22 O 3.514367 2.510243 1.219961 4.627986 2.650361 23 O 2.502124 3.554689 3.375723 2.805307 4.618677 21 22 23 21 O 0.000000 22 O 2.218353 0.000000 23 O 2.224266 4.408358 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 1.652404 -1.056373 1.222312 2 6 0 1.741717 0.325116 1.530624 3 6 0 1.855765 1.178818 0.489725 4 6 0 2.073559 0.820983 -0.981495 5 6 0 1.988807 -0.644234 -1.306875 6 6 0 1.672373 -1.444289 -0.083325 7 1 0 1.881993 2.268769 0.691772 8 1 0 1.239855 1.326070 -1.568954 9 1 0 1.158926 -0.794364 -2.063834 10 1 0 1.590994 -2.532962 -0.302846 11 1 0 1.505682 -1.768186 2.050057 12 1 0 1.662081 0.649517 2.578988 13 1 0 2.914017 -1.021736 -1.826042 14 1 0 3.032187 1.273283 -1.372179 15 6 0 -1.448530 1.229438 -0.062539 16 6 0 -0.177482 0.450535 -0.212757 17 6 0 -0.507795 -0.919790 -0.215495 18 6 0 -2.010162 -0.941866 -0.043807 19 1 0 0.741421 1.082659 -0.301033 20 1 0 -0.199966 -1.936619 -0.291498 21 8 0 -2.533596 0.355580 0.039978 22 8 0 -2.830491 -1.842708 0.018228 23 8 0 -1.707303 2.420071 -0.009784 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2893261 0.6877405 0.5523001 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 459.2190530437 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998741 0.042635 -0.000272 0.026430 Ang= 5.75 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) = 0.914094780166E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0019 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 -0.010916777 -0.023913386 -0.011103747 2 6 0.006024475 0.013736205 -0.014226431 3 6 0.025025112 0.045019217 -0.079773544 4 6 -0.018700052 0.016357815 -0.061204393 5 6 0.012313067 -0.009666718 0.000142793 6 6 0.012997921 -0.023660364 -0.056552781 7 1 -0.000222514 0.001472397 -0.004139548 8 1 -0.026820276 0.009864206 -0.017382230 9 1 0.001883859 -0.001941867 -0.003129122 10 1 0.000554839 0.001868034 -0.003312166 11 1 -0.002746608 -0.001777292 -0.000494191 12 1 -0.001907319 0.001653094 -0.000534105 13 1 0.007169330 0.001676787 -0.000056635 14 1 0.007784962 -0.002102424 0.001958444 15 6 0.002672454 0.000784731 -0.000423478 16 6 0.005980365 -0.089109963 0.094153956 17 6 -0.015496976 0.087948676 0.072373825 18 6 0.002840923 -0.004703539 0.006862710 19 1 -0.001984879 -0.008942297 0.091010047 20 1 -0.005753479 -0.013007509 -0.013630273 21 8 -0.000244354 -0.000974888 0.001166801 22 8 0.000573833 -0.003134843 -0.000155576 23 8 -0.001027904 0.002553929 -0.001550358 ------------------------------------------------------------------- Cartesian Forces: Max 0.094153956 RMS 0.029246942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092132804 RMS 0.015308244 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= -5.30D-02 DEPred=-8.08D-02 R= 6.56D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-01 DXNew= 8.4853D-01 2.1468D+00 Trust test= 6.56D-01 RLast= 7.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00827 0.00952 0.00984 0.01227 Eigenvalues --- 0.01342 0.01454 0.01563 0.01738 0.01904 Eigenvalues --- 0.02114 0.02150 0.02422 0.02440 0.02885 Eigenvalues --- 0.03505 0.04994 0.05131 0.07023 0.09040 Eigenvalues --- 0.09481 0.09691 0.10797 0.11899 0.13532 Eigenvalues --- 0.15845 0.15929 0.15962 0.15976 0.17001 Eigenvalues --- 0.18188 0.21778 0.22123 0.22896 0.24455 Eigenvalues --- 0.24996 0.25007 0.25751 0.28632 0.29206 Eigenvalues --- 0.30996 0.31007 0.31047 0.31077 0.32458 Eigenvalues --- 0.32668 0.33507 0.33559 0.33688 0.33691 Eigenvalues --- 0.34007 0.35552 0.38532 0.41770 0.42977 Eigenvalues --- 0.50717 0.53601 0.55378 0.61013 0.96890 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 RFO step: Lambda=-6.63360921D-02 EMin= 3.07450459D-03 Quartic linear search produced a step of 0.29186. Iteration 1 RMS(Cart)= 0.07663955 RMS(Int)= 0.00962206 Iteration 2 RMS(Cart)= 0.01682763 RMS(Int)= 0.00204862 Iteration 3 RMS(Cart)= 0.00022628 RMS(Int)= 0.00204435 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00204435 Iteration 1 RMS(Cart)= 0.00059779 RMS(Int)= 0.00008862 Iteration 2 RMS(Cart)= 0.00005712 RMS(Int)= 0.00009347 Iteration 3 RMS(Cart)= 0.00001444 RMS(Int)= 0.00009566 Iteration 4 RMS(Cart)= 0.00000363 RMS(Int)= 0.00009625 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00009640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68018 0.02607 -0.01287 0.05125 0.03742 2.71760 R2 2.57417 -0.01359 0.00516 -0.02726 -0.02304 2.55113 R3 2.08159 -0.00143 0.00070 -0.00343 -0.00273 2.07886 R4 2.55308 0.00900 0.00413 0.02195 0.02618 2.57925 R5 2.07925 -0.00105 -0.00004 -0.00309 -0.00313 2.07612 R6 2.89071 -0.00100 0.01602 -0.00600 0.01092 2.90163 R7 2.09539 0.00116 0.00224 0.00399 0.00623 2.10162 R8 4.29179 0.09213 0.00000 0.00000 0.00000 4.29179 R9 2.84083 0.02135 0.00875 0.08635 0.09520 2.93602 R10 2.15071 0.00641 0.01517 0.03843 0.05247 2.20318 R11 2.13479 -0.00555 0.00121 -0.01597 -0.01477 2.12002 R12 2.86971 0.07176 0.05558 0.26645 0.31422 3.18393 R13 2.82657 -0.00319 0.01439 0.00472 0.01852 2.84509 R14 2.14151 -0.00280 0.00149 -0.00847 -0.00698 2.13453 R15 2.12798 -0.00328 -0.00024 -0.01023 -0.01047 2.11751 R16 2.10433 -0.00180 0.00407 -0.00310 0.00097 2.10530 R17 4.24482 0.07373 0.00000 0.00000 0.00000 4.24482 R18 2.61528 0.02777 0.06334 0.17368 0.24155 2.85683 R19 2.83132 0.00102 -0.00043 -0.00069 -0.00157 2.82975 R20 2.63988 0.00389 -0.00442 0.01035 0.00609 2.64597 R21 2.30466 0.00206 0.00107 0.00290 0.00397 2.30863 R22 2.66371 -0.06112 0.00706 -0.12421 -0.11710 2.54661 R23 2.11426 0.00141 -0.01493 -0.09281 -0.11160 2.00266 R24 2.85784 0.00588 0.00458 0.01705 0.02181 2.87966 R25 2.01278 0.01664 -0.00677 0.04297 0.03620 2.04898 R26 2.64856 0.00083 -0.00328 0.00421 0.00150 2.65007 R27 2.30539 0.00245 0.00125 0.00348 0.00473 2.31012 A1 2.07695 0.00265 -0.01025 -0.01066 -0.02365 2.05331 A2 2.06516 0.00183 0.00522 0.02057 0.02682 2.09198 A3 2.13908 -0.00435 0.00444 -0.01043 -0.00536 2.13372 A4 2.04129 0.00634 -0.01062 0.02590 0.01398 2.05527 A5 2.08260 -0.00076 0.00534 -0.00108 0.00468 2.08727 A6 2.15783 -0.00562 0.00505 -0.02493 -0.01907 2.13876 A7 2.22081 -0.00701 0.02588 0.01393 0.03781 2.25863 A8 2.07458 0.00419 -0.01462 -0.00698 -0.02392 2.05066 A9 1.98431 0.00245 -0.01227 -0.01429 -0.02976 1.95455 A10 2.01323 -0.00885 -0.02096 -0.07956 -0.10092 1.91231 A11 1.86328 0.00694 -0.00970 0.03213 0.02168 1.88496 A12 1.93882 -0.00761 0.00649 0.01147 0.01983 1.95866 A13 0.93208 0.02156 -0.00908 0.02508 0.01654 0.94862 A14 1.85410 0.00652 0.01330 0.04923 0.06450 1.91861 A15 1.94252 0.00474 0.01995 0.01566 0.03524 1.97776 A16 1.78798 -0.00758 -0.03036 0.00318 -0.02924 1.75874 A17 1.83944 -0.00002 -0.00906 -0.02110 -0.03261 1.80683 A18 2.55057 0.00223 0.01193 -0.01841 -0.00485 2.54572 A19 1.93500 0.01790 -0.00870 0.07806 0.06843 2.00343 A20 1.89124 -0.00512 -0.00034 -0.00181 -0.00216 1.88908 A21 1.96082 -0.00269 0.00852 -0.01748 -0.00776 1.95306 A22 1.89718 -0.00267 0.00183 -0.01647 -0.01641 1.88077 A23 1.95157 -0.01190 0.00158 -0.05664 -0.05371 1.89786 A24 1.82277 0.00349 -0.00264 0.01084 0.00749 1.83026 A25 2.25859 -0.01194 0.01939 -0.04246 -0.02611 2.23248 A26 2.05588 0.00495 -0.01072 0.01599 0.00292 2.05880 A27 1.95749 0.00592 -0.01171 0.01513 0.00144 1.95894 A28 1.91888 -0.00336 0.00563 -0.00665 -0.00185 1.91703 A29 2.33488 -0.00101 -0.00339 -0.00679 -0.00977 2.32511 A30 2.02942 0.00437 -0.00225 0.01343 0.01158 2.04100 A31 1.88262 0.00766 0.00012 0.01565 0.01664 1.89925 A32 1.99429 0.01044 -0.02531 0.05302 0.03082 2.02511 A33 2.40620 -0.01810 0.02562 -0.06885 -0.04849 2.35771 A34 1.82014 0.01094 -0.00858 0.02447 0.01491 1.83505 A35 2.60703 -0.01416 0.05681 -0.03144 0.02563 2.63266 A36 1.85592 0.00320 -0.04826 0.00672 -0.04113 1.81479 A37 1.94366 -0.00760 0.00858 -0.02024 -0.01164 1.93202 A38 2.32479 0.00145 -0.00425 0.00166 -0.00279 2.32200 A39 2.01462 0.00613 -0.00434 0.01836 0.01384 2.02846 A40 2.28959 0.01275 0.00879 0.00725 0.00870 2.29829 A41 2.05721 0.02441 0.02963 0.12266 0.14533 2.20254 A42 1.85939 -0.00766 -0.00567 -0.01348 -0.01893 1.84046 D1 -0.01105 0.00250 -0.01158 -0.00286 -0.01773 -0.02878 D2 3.07448 0.00137 -0.01667 -0.00582 -0.02583 3.04865 D3 -3.08656 0.00063 0.00751 0.00624 0.01208 -3.07448 D4 -0.00102 -0.00050 0.00242 0.00328 0.00397 0.00295 D5 0.18465 0.00181 0.04415 0.05715 0.10010 0.28475 D6 -3.13134 -0.00569 0.00666 -0.02815 -0.02149 3.13036 D7 -3.02597 0.00402 0.02421 0.04886 0.07078 -2.95518 D8 -0.05878 -0.00348 -0.01328 -0.03643 -0.05080 -0.10958 D9 -0.14316 -0.00343 -0.02895 -0.06019 -0.09182 -0.23498 D10 3.09418 0.00145 0.00238 0.04112 0.04135 3.13553 D11 3.05714 -0.00245 -0.02360 -0.05803 -0.08434 2.97280 D12 0.01129 0.00243 0.00773 0.04328 0.04883 0.06012 D13 0.13377 -0.00231 0.03864 0.05359 0.09315 0.22692 D14 2.18899 0.00546 0.03513 0.09071 0.12753 2.31652 D15 -2.09744 0.00548 0.02228 0.08949 0.11130 -1.98614 D16 1.64974 0.00539 0.00839 0.13203 0.13707 1.78681 D17 -3.09938 -0.00686 0.00871 -0.04304 -0.03411 -3.13349 D18 -1.04416 0.00091 0.00520 -0.00592 0.00027 -1.04389 D19 0.95259 0.00093 -0.00764 -0.00714 -0.01596 0.93663 D20 -1.58341 0.00084 -0.02154 0.03540 0.00981 -1.57360 D21 0.02109 0.00651 -0.00899 0.00430 -0.00437 0.01673 D22 2.10173 0.01068 -0.01225 0.02933 0.01624 2.11797 D23 -2.17672 0.01033 -0.01096 0.03168 0.01972 -2.15700 D24 -2.03925 -0.00153 0.00604 -0.02362 -0.01287 -2.05212 D25 0.04139 0.00264 0.00279 0.00141 0.00773 0.04912 D26 2.04612 0.00229 0.00407 0.00377 0.01122 2.05734 D27 2.25046 -0.00750 0.00092 -0.03392 -0.03151 2.21895 D28 -1.95208 -0.00332 -0.00233 -0.00889 -0.01091 -1.96300 D29 0.05265 -0.00368 -0.00105 -0.00653 -0.00742 0.04522 D30 -0.94196 -0.01471 0.01452 -0.02968 -0.01529 -0.95725 D31 1.13868 -0.01054 0.01127 -0.00465 0.00531 1.14399 D32 -3.13978 -0.01089 0.01256 -0.00229 0.00880 -3.13097 D33 -2.15232 0.01213 -0.00041 0.19477 0.19723 -1.95509 D34 -0.18930 0.00502 -0.00606 0.09155 0.09206 -0.09724 D35 2.86724 -0.00720 0.01518 0.10151 0.12047 2.98771 D36 -0.17989 -0.00734 -0.03179 -0.05917 -0.09047 -0.27036 D37 3.12821 -0.00022 0.00404 0.02181 0.02509 -3.12989 D38 -2.25695 -0.01011 -0.02724 -0.09339 -0.11923 -2.37618 D39 1.05115 -0.00300 0.00858 -0.01241 -0.00367 1.04748 D40 2.02308 -0.00612 -0.02600 -0.06512 -0.09091 1.93217 D41 -0.95201 0.00099 0.00982 0.01586 0.02464 -0.92736 D42 0.01148 0.00059 0.01094 0.01477 0.02584 0.03732 D43 -3.14126 0.00045 -0.00765 0.00155 -0.00595 3.13598 D44 -3.13567 0.00050 0.00791 0.01178 0.01995 -3.11572 D45 -0.00522 0.00036 -0.01068 -0.00143 -0.01184 -0.01706 D46 -0.00414 -0.00006 -0.00559 -0.00512 -0.01007 -0.01421 D47 -3.14126 0.00003 -0.00317 -0.00266 -0.00518 3.13674 D48 -0.01301 -0.00074 -0.01110 -0.01682 -0.02790 -0.04092 D49 3.10929 -0.00232 -0.01894 -0.04185 -0.06173 3.04755 D50 -3.13947 -0.00093 0.01157 -0.00037 0.01161 -3.12786 D51 -0.01717 -0.00250 0.00373 -0.02540 -0.02222 -0.03939 D52 -2.66006 -0.00389 -0.03485 -0.09903 -0.13201 -2.79207 D53 -1.71254 -0.00598 -0.03127 -0.08833 -0.12091 -1.83345 D54 0.46573 -0.00374 -0.05938 -0.11650 -0.17378 0.29195 D55 1.41325 -0.00583 -0.05580 -0.10580 -0.16267 1.25057 D56 0.01121 0.00067 0.00815 0.01443 0.02283 0.03404 D57 3.13561 -0.00023 -0.00116 -0.00252 -0.00279 3.13282 D58 -3.12014 0.00176 0.01277 0.02828 0.03925 -3.08089 D59 0.00426 0.00086 0.00347 0.01133 0.01364 0.01789 D60 -0.00425 -0.00021 -0.00139 -0.00526 -0.00670 -0.01095 D61 -3.13197 0.00054 0.00610 0.00852 0.01429 -3.11767 Item Value Threshold Converged? Maximum Force 0.061394 0.000450 NO RMS Force 0.010378 0.000300 NO Maximum Displacement 0.291962 0.001800 NO RMS Displacement 0.083670 0.001200 NO Predicted change in Energy=-4.244791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.464097 0.034165 0.058667 2 6 0 0.519827 1.470057 0.115401 3 6 0 -0.661075 2.153754 0.084904 4 6 0 -2.067260 1.654824 -0.277580 5 6 0 -2.073345 0.101751 -0.320462 6 6 0 -0.754941 -0.544094 0.013297 7 1 0 -0.613149 3.263720 0.134983 8 1 0 -2.805870 2.032632 0.541548 9 1 0 -2.837175 -0.269433 0.424291 10 1 0 -0.804048 -1.655721 -0.041804 11 1 0 1.389917 -0.553747 0.144721 12 1 0 1.489512 1.970787 0.241814 13 1 0 -2.424513 -0.287676 -1.310734 14 1 0 -2.455390 2.126562 -1.218539 15 6 0 -1.228592 1.865517 3.447754 16 6 0 -1.277028 1.259121 2.079448 17 6 0 -1.075623 -0.069148 2.185229 18 6 0 -0.831786 -0.317838 3.668744 19 1 0 -1.493038 1.924395 1.283305 20 1 0 -1.027745 -1.057788 1.742568 21 8 0 -0.942492 0.875978 4.396168 22 8 0 -0.606319 -1.327901 4.319405 23 8 0 -1.374553 3.004969 3.863484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438092 0.000000 3 C 2.399867 1.364882 0.000000 4 C 3.024462 2.623279 1.535474 0.000000 5 C 2.566500 2.964251 2.523796 1.553677 0.000000 6 C 1.349998 2.385846 2.700430 2.577214 1.505557 7 H 3.405335 2.121614 1.112128 2.207531 3.512500 8 H 3.862607 3.399758 2.196211 1.165871 2.237846 9 H 3.335303 3.793508 3.274513 2.188187 1.129544 10 H 2.115184 3.398212 3.814263 3.551198 2.185743 11 H 1.100085 2.203110 3.397161 4.124099 3.555314 12 H 2.198983 1.098636 2.164053 3.608356 4.062438 13 H 3.212929 3.713842 3.319352 2.228978 1.120540 14 H 3.812189 3.326006 2.217942 1.121866 2.247746 15 C 4.207726 3.783905 3.422561 3.824379 4.245460 16 C 2.935232 2.670330 2.271117 2.517266 2.780862 17 C 2.627485 3.032953 3.086181 3.165574 2.702433 18 C 3.851736 4.201152 4.356813 4.581623 4.198963 19 H 2.983803 2.371086 1.476798 1.684863 2.496168 20 H 2.500695 3.381220 3.632672 3.538341 2.587258 21 O 4.636923 4.562485 4.505431 4.869869 4.911705 22 O 4.599446 5.174014 5.482328 5.671267 5.071926 23 O 5.165553 4.471326 3.938437 4.410345 5.140271 6 7 8 9 10 6 C 0.000000 7 H 3.812395 0.000000 8 H 3.335398 2.547332 0.000000 9 H 2.140106 4.184873 2.305263 0.000000 10 H 1.114075 4.926317 4.236926 2.504524 0.000000 11 H 2.148902 4.311081 4.944841 4.245856 2.462239 12 H 3.378523 2.470682 4.306272 4.875665 4.300282 13 H 2.146225 4.240702 2.993361 1.783518 2.471364 14 H 3.397256 2.553234 1.797099 2.930093 4.291538 15 C 4.222092 3.648040 3.310856 4.035700 4.975577 16 C 2.791620 2.870556 2.302350 2.740453 3.635894 17 C 2.246264 3.940229 3.180082 2.498816 2.747843 18 C 3.663248 5.036152 4.381903 3.814498 3.944472 19 H 2.872480 1.971456 1.511770 2.712469 3.879156 20 H 1.824467 4.629433 3.762297 2.373477 1.895137 21 O 4.611001 4.895658 4.434875 4.547262 5.111189 22 O 4.379384 6.212279 5.513929 4.611830 4.377979 23 O 5.272921 3.814237 3.745579 4.968804 6.107272 11 12 13 14 15 11 H 0.000000 12 H 2.528363 0.000000 13 H 4.091335 4.778144 0.000000 14 H 4.881487 4.209412 2.416195 0.000000 15 C 4.859985 4.204429 5.358141 4.831922 0.000000 16 C 3.760619 3.396632 3.899056 3.608006 1.497439 17 C 3.236881 3.810265 3.753534 4.279081 2.315232 18 C 4.172572 4.729702 5.228087 5.700589 2.230097 19 H 3.968499 3.159503 3.534111 2.688162 2.181339 20 H 2.941472 4.214394 3.444806 4.576725 3.390238 21 O 5.055595 4.936791 6.009925 5.947920 1.400189 22 O 4.691722 5.648062 6.007192 6.783892 3.368222 23 O 5.842597 4.731690 6.222254 5.269417 1.221673 16 17 18 19 20 16 C 0.000000 17 C 1.347610 0.000000 18 C 2.282740 1.523850 0.000000 19 H 1.059761 2.227536 3.339937 0.000000 20 H 2.354507 1.084274 2.072699 3.053004 0.000000 21 O 2.371899 2.408160 1.402355 3.330494 3.284557 22 O 3.487111 2.521787 1.222465 4.536695 2.625005 23 O 2.498055 3.515123 3.372472 2.799822 4.596146 21 22 23 21 O 0.000000 22 O 2.230692 0.000000 23 O 2.236745 4.424004 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 1.711743 -1.083295 1.210426 2 6 0 1.722496 0.315792 1.542917 3 6 0 1.776155 1.212907 0.515684 4 6 0 2.104577 0.979742 -0.966023 5 6 0 2.074885 -0.543183 -1.272179 6 6 0 1.721084 -1.416334 -0.097814 7 1 0 1.778286 2.293761 0.777560 8 1 0 1.298547 1.529211 -1.604501 9 1 0 1.308006 -0.726239 -2.081041 10 1 0 1.723882 -2.498811 -0.361251 11 1 0 1.605178 -1.834736 2.006772 12 1 0 1.626746 0.624659 2.592885 13 1 0 3.043286 -0.900892 -1.707901 14 1 0 3.063637 1.475413 -1.271144 15 6 0 -1.600578 1.189337 -0.042025 16 6 0 -0.262457 0.543659 -0.228721 17 6 0 -0.428623 -0.792460 -0.285543 18 6 0 -1.920288 -1.017545 -0.070158 19 1 0 0.562251 1.202158 -0.325301 20 1 0 -0.032242 -1.790344 -0.436411 21 8 0 -2.592002 0.206219 0.063264 22 8 0 -2.615698 -2.022262 -0.033153 23 8 0 -1.963742 2.352806 0.041259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688006 0.6798194 0.5426164 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 457.0728396312 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999486 -0.015649 0.004029 -0.027689 Ang= -3.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.537296921962E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0011 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 -0.001286962 0.004703236 -0.004350605 2 6 -0.017199272 0.004886453 -0.010378666 3 6 0.025037765 0.031924230 -0.078305973 4 6 0.007805467 -0.019118746 -0.017516703 5 6 0.005045059 0.015701043 0.006817097 6 6 -0.002546410 -0.016990718 -0.066224855 7 1 0.000248971 -0.000927691 -0.000152118 8 1 -0.003232760 -0.006132560 -0.025559312 9 1 0.000737638 0.001637964 -0.001980502 10 1 -0.001118055 0.001834449 -0.000082167 11 1 -0.000806314 0.001213506 -0.000267489 12 1 -0.001494988 0.000452978 0.000302491 13 1 0.003617952 0.004136450 -0.002725509 14 1 0.008219731 -0.005441933 -0.000261582 15 6 0.004941277 0.014030143 0.006950517 16 6 -0.005464855 -0.037543664 0.077223721 17 6 -0.001739044 0.002958357 0.081064938 18 6 0.002855546 -0.012057028 0.012041391 19 1 -0.012906411 0.018353936 0.038735025 20 1 -0.009346620 -0.002927580 -0.006245724 21 8 -0.000730057 -0.000736076 -0.002994312 22 8 -0.000185525 0.004603104 -0.004249785 23 8 -0.000452132 -0.004559851 -0.001839878 ------------------------------------------------------------------- Cartesian Forces: Max 0.081064938 RMS 0.021400614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081861359 RMS 0.012046902 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= -3.77D-02 DEPred=-4.24D-02 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-01 DXNew= 1.4270D+00 2.2277D+00 Trust test= 8.88D-01 RLast= 7.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00840 0.00958 0.00988 0.01214 Eigenvalues --- 0.01341 0.01448 0.01612 0.01731 0.01986 Eigenvalues --- 0.02126 0.02180 0.02428 0.02454 0.03007 Eigenvalues --- 0.03404 0.04874 0.04945 0.07071 0.09449 Eigenvalues --- 0.09744 0.10274 0.10879 0.12244 0.13248 Eigenvalues --- 0.15553 0.15691 0.15934 0.15966 0.16997 Eigenvalues --- 0.18215 0.21518 0.22169 0.23103 0.24683 Eigenvalues --- 0.24986 0.25022 0.26490 0.29215 0.30414 Eigenvalues --- 0.31000 0.31015 0.31039 0.31083 0.32401 Eigenvalues --- 0.32936 0.33511 0.33565 0.33687 0.33690 Eigenvalues --- 0.34356 0.35566 0.39641 0.42142 0.42921 Eigenvalues --- 0.51630 0.54054 0.56361 0.67337 0.96941 Eigenvalues --- 0.972541000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-3.54752351D-02 EMin= 2.82614330D-03 Quartic linear search produced a step of 0.28938. Iteration 1 RMS(Cart)= 0.08985393 RMS(Int)= 0.02278683 Iteration 2 RMS(Cart)= 0.06810597 RMS(Int)= 0.00307467 Iteration 3 RMS(Cart)= 0.00377519 RMS(Int)= 0.00219019 Iteration 4 RMS(Cart)= 0.00000891 RMS(Int)= 0.00219019 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00219019 Iteration 1 RMS(Cart)= 0.00078301 RMS(Int)= 0.00009606 Iteration 2 RMS(Cart)= 0.00004875 RMS(Int)= 0.00009969 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00010131 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00010140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71760 -0.00226 0.01083 0.00772 0.01744 2.73504 R2 2.55113 0.00034 -0.00667 -0.00009 -0.00713 2.54400 R3 2.07886 -0.00135 -0.00079 -0.00405 -0.00484 2.07402 R4 2.57925 -0.02093 0.00757 -0.03698 -0.03001 2.54924 R5 2.07612 -0.00108 -0.00091 -0.00323 -0.00413 2.07199 R6 2.90163 -0.01626 0.00316 -0.06099 -0.05721 2.84441 R7 2.10162 -0.00092 0.00180 -0.00237 -0.00056 2.10105 R8 4.29179 0.08186 0.00000 0.00000 0.00000 4.29179 R9 2.93602 -0.02577 0.02755 -0.09525 -0.06759 2.86843 R10 2.20318 -0.01111 0.01518 -0.06029 -0.04414 2.15904 R11 2.12002 -0.00491 -0.00427 -0.01678 -0.02105 2.09897 R12 3.18393 0.03691 0.09093 0.11994 0.20312 3.38705 R13 2.84509 -0.01590 0.00536 -0.05999 -0.05436 2.79073 R14 2.13453 -0.00234 -0.00202 -0.00621 -0.00823 2.12630 R15 2.11751 -0.00016 -0.00303 -0.00111 -0.00413 2.11338 R16 2.10530 -0.00178 0.00028 -0.00697 -0.00669 2.09860 R17 4.24482 0.07443 0.00000 0.00000 0.00000 4.24482 R18 2.85683 0.01578 0.06990 0.14890 0.22059 3.07742 R19 2.82975 0.00620 -0.00046 0.01872 0.01765 2.84740 R20 2.64597 0.00495 0.00176 0.01217 0.01408 2.66006 R21 2.30863 -0.00483 0.00115 -0.00485 -0.00370 2.30493 R22 2.54661 0.01778 -0.03389 0.03904 0.00525 2.55187 R23 2.00266 0.03060 -0.03230 0.05556 0.01910 2.02176 R24 2.87966 0.00491 0.00631 0.01678 0.02338 2.90304 R25 2.04898 0.00481 0.01048 0.01764 0.02811 2.07709 R26 2.65007 0.00342 0.00043 0.00872 0.00987 2.65994 R27 2.31012 -0.00610 0.00137 -0.00618 -0.00481 2.30531 A1 2.05331 0.00150 -0.00684 0.01019 0.00109 2.05440 A2 2.09198 -0.00135 0.00776 -0.00887 -0.00027 2.09171 A3 2.13372 -0.00008 -0.00155 -0.00379 -0.00468 2.12904 A4 2.05527 0.00091 0.00405 0.00106 0.00272 2.05799 A5 2.08727 0.00059 0.00135 0.00546 0.00763 2.09491 A6 2.13876 -0.00163 -0.00552 -0.00834 -0.01283 2.12593 A7 2.25863 -0.00627 0.01094 -0.05849 -0.04978 2.20885 A8 2.05066 0.00282 -0.00692 0.02237 0.01329 2.06395 A9 1.95455 0.00310 -0.00861 0.02309 0.01174 1.96628 A10 1.91231 0.00996 -0.02921 0.05711 0.02567 1.93797 A11 1.88496 0.00137 0.00628 -0.01287 -0.00818 1.87678 A12 1.95866 -0.00874 0.00574 -0.01175 -0.00338 1.95528 A13 0.94862 0.01055 0.00479 -0.03279 -0.02682 0.92180 A14 1.91861 -0.00353 0.01867 -0.03215 -0.01141 1.90719 A15 1.97776 -0.00265 0.01020 -0.01953 -0.00783 1.96993 A16 1.75874 -0.00155 -0.00846 -0.00141 -0.01462 1.74412 A17 1.80683 0.00320 -0.00944 0.01452 0.00271 1.80954 A18 2.54572 0.00392 -0.00140 0.02206 0.02333 2.56905 A19 2.00343 0.00166 0.01980 0.00110 0.01998 2.02341 A20 1.88908 -0.00263 -0.00062 -0.00588 -0.00701 1.88207 A21 1.95306 -0.00159 -0.00225 -0.02219 -0.02337 1.92969 A22 1.88077 0.00219 -0.00475 0.01166 0.00623 1.88701 A23 1.89786 -0.00151 -0.01554 0.00092 -0.01360 1.88426 A24 1.83026 0.00209 0.00217 0.01720 0.01907 1.84932 A25 2.23248 -0.00906 -0.00755 -0.04175 -0.05195 2.18053 A26 2.05880 0.00473 0.00084 0.01929 0.01816 2.07696 A27 1.95894 0.00324 0.00042 0.00875 0.00789 1.96682 A28 1.91703 -0.00235 -0.00053 -0.01129 -0.01286 1.90417 A29 2.32511 0.00080 -0.00283 0.00348 0.00115 2.32626 A30 2.04100 0.00156 0.00335 0.00790 0.01175 2.05275 A31 1.89925 -0.00323 0.00481 -0.00720 -0.00091 1.89834 A32 2.02511 0.00174 0.00892 0.02083 0.03369 2.05879 A33 2.35771 0.00150 -0.01403 -0.01463 -0.03472 2.32300 A34 1.83505 0.00242 0.00432 0.01045 0.01335 1.84840 A35 2.63266 -0.00788 0.00742 -0.04900 -0.04130 2.59136 A36 1.81479 0.00538 -0.01190 0.03718 0.02534 1.84013 A37 1.93202 -0.00453 -0.00337 -0.01965 -0.02277 1.90926 A38 2.32200 0.00107 -0.00081 0.00452 0.00353 2.32553 A39 2.02846 0.00345 0.00400 0.01488 0.01866 2.04712 A40 2.29829 0.00856 0.00252 0.01147 0.00456 2.30285 A41 2.20254 0.01294 0.04206 0.07627 0.11064 2.31319 A42 1.84046 0.00769 -0.00548 0.02699 0.02181 1.86227 D1 -0.02878 0.00211 -0.00513 -0.00385 -0.00943 -0.03821 D2 3.04865 -0.00007 -0.00748 -0.03509 -0.04363 3.00502 D3 -3.07448 0.00122 0.00350 0.02460 0.02787 -3.04660 D4 0.00295 -0.00096 0.00115 -0.00664 -0.00633 -0.00338 D5 0.28475 0.00147 0.02897 0.07048 0.09903 0.38378 D6 3.13036 -0.00254 -0.00622 0.01281 0.00583 3.13618 D7 -2.95518 0.00232 0.02048 0.04104 0.06114 -2.89405 D8 -0.10958 -0.00169 -0.01470 -0.01663 -0.03206 -0.14164 D9 -0.23498 -0.00307 -0.02657 -0.07770 -0.10531 -0.34029 D10 3.13553 -0.00155 0.01197 -0.00588 0.00495 3.14048 D11 2.97280 -0.00091 -0.02440 -0.04603 -0.07128 2.90152 D12 0.06012 0.00061 0.01413 0.02579 0.03898 0.09911 D13 0.22692 0.00113 0.02696 0.09258 0.12111 0.34803 D14 2.31652 0.00344 0.03691 0.07904 0.11715 2.43367 D15 -1.98614 0.00344 0.03221 0.08273 0.11387 -1.87227 D16 1.78681 -0.00421 0.03967 0.03767 0.07212 1.85894 D17 -3.13349 -0.00027 -0.00987 0.02455 0.01675 -3.11674 D18 -1.04389 0.00204 0.00008 0.01101 0.01279 -1.03111 D19 0.93663 0.00204 -0.00462 0.01470 0.00951 0.94615 D20 -1.57360 -0.00561 0.00284 -0.03036 -0.03223 -1.60583 D21 0.01673 0.00348 -0.00126 -0.02355 -0.02544 -0.00871 D22 2.11797 0.00545 0.00470 -0.01218 -0.00940 2.10858 D23 -2.15700 0.00554 0.00571 -0.00711 -0.00324 -2.16024 D24 -2.05212 -0.00211 -0.00372 -0.02308 -0.02395 -2.07607 D25 0.04912 -0.00014 0.00224 -0.01171 -0.00790 0.04122 D26 2.05734 -0.00006 0.00325 -0.00664 -0.00175 2.05559 D27 2.21895 -0.00220 -0.00912 -0.00853 -0.01539 2.20355 D28 -1.96300 -0.00023 -0.00316 0.00284 0.00065 -1.96235 D29 0.04522 -0.00015 -0.00215 0.00791 0.00680 0.05203 D30 -0.95725 -0.00713 -0.00442 0.01234 0.00887 -0.94837 D31 1.14399 -0.00516 0.00154 0.02371 0.02492 1.16891 D32 -3.13097 -0.00507 0.00255 0.02878 0.03107 -3.09990 D33 -1.95509 -0.00480 0.05707 0.03961 0.10074 -1.85435 D34 -0.09724 0.00839 0.02664 0.11131 0.14430 0.04706 D35 2.98771 -0.00007 0.03486 0.14317 0.18337 -3.11211 D36 -0.27036 -0.00416 -0.02618 -0.05141 -0.07852 -0.34888 D37 -3.12989 -0.00069 0.00726 0.00146 0.00736 -3.12253 D38 -2.37618 -0.00346 -0.03450 -0.05309 -0.08735 -2.46353 D39 1.04748 0.00000 -0.00106 -0.00022 -0.00147 1.04601 D40 1.93217 -0.00626 -0.02631 -0.07950 -0.10594 1.82623 D41 -0.92736 -0.00279 0.00713 -0.02663 -0.02006 -0.94742 D42 0.03732 0.00003 0.00748 0.01312 0.02044 0.05775 D43 3.13598 0.00031 -0.00172 -0.00685 -0.00963 3.12635 D44 -3.11572 0.00050 0.00577 0.02227 0.02833 -3.08739 D45 -0.01706 0.00078 -0.00343 0.00229 -0.00173 -0.01880 D46 -0.01421 -0.00010 -0.00291 -0.00485 -0.00776 -0.02196 D47 3.13674 -0.00048 -0.00150 -0.01232 -0.01419 3.12255 D48 -0.04092 -0.00019 -0.00807 -0.01527 -0.02325 -0.06417 D49 3.04755 -0.00310 -0.01786 -0.06620 -0.08265 2.96491 D50 -3.12786 -0.00051 0.00336 0.00880 0.01043 -3.11742 D51 -0.03939 -0.00342 -0.00643 -0.04213 -0.04896 -0.08835 D52 -2.79207 -0.00494 -0.03820 -0.25457 -0.28875 -3.08082 D53 -1.83345 -0.01126 -0.03499 -0.28268 -0.32071 -2.15416 D54 0.29195 -0.00471 -0.05029 -0.28066 -0.32589 -0.03394 D55 1.25057 -0.01103 -0.04707 -0.30877 -0.35785 0.89272 D56 0.03404 0.00011 0.00661 0.01273 0.01888 0.05292 D57 3.13282 -0.00009 -0.00081 0.00548 0.00425 3.13707 D58 -3.08089 0.00198 0.01136 0.04087 0.05316 -3.02773 D59 0.01789 0.00178 0.00395 0.03361 0.03853 0.05642 D60 -0.01095 -0.00006 -0.00194 -0.00444 -0.00583 -0.01679 D61 -3.11767 0.00013 0.00414 0.00158 0.00637 -3.11130 Item Value Threshold Converged? Maximum Force 0.025377 0.000450 NO RMS Force 0.005951 0.000300 NO Maximum Displacement 0.664070 0.001800 NO RMS Displacement 0.130921 0.001200 NO Predicted change in Energy=-2.754336D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430393 0.083071 0.116102 2 6 0 0.440962 1.529572 0.163666 3 6 0 -0.744737 2.171522 0.121041 4 6 0 -2.051326 1.609517 -0.371500 5 6 0 -2.025056 0.091840 -0.374689 6 6 0 -0.765856 -0.533232 0.077648 7 1 0 -0.743297 3.282726 0.158311 8 1 0 -2.870718 1.971032 0.337897 9 1 0 -2.854721 -0.268598 0.294485 10 1 0 -0.798938 -1.642474 0.035534 11 1 0 1.367865 -0.474323 0.238651 12 1 0 1.383295 2.066406 0.324969 13 1 0 -2.259111 -0.302935 -1.394534 14 1 0 -2.345670 2.038201 -1.352983 15 6 0 -1.036761 1.873188 3.480572 16 6 0 -1.304368 1.266586 2.127500 17 6 0 -1.220617 -0.077329 2.229635 18 6 0 -0.794418 -0.363768 3.677493 19 1 0 -1.579331 1.923264 1.328883 20 1 0 -1.379155 -1.063505 1.770883 21 8 0 -0.712901 0.847940 4.389107 22 8 0 -0.579358 -1.392132 4.297506 23 8 0 -1.046765 3.018318 3.900437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447321 0.000000 3 C 2.396368 1.348999 0.000000 4 C 2.954103 2.550352 1.505198 0.000000 5 C 2.504033 2.904849 2.491996 1.517908 0.000000 6 C 1.346224 2.391437 2.705184 2.538808 1.476790 7 H 3.408390 2.115667 1.111830 2.188897 3.479763 8 H 3.809321 3.345515 2.146397 1.142515 2.180433 9 H 3.308695 3.756601 3.230526 2.148556 1.125190 10 H 2.120201 3.408173 3.815339 3.508504 2.163213 11 H 1.097524 2.209155 3.387833 4.050376 3.494086 12 H 2.210264 1.096449 2.140364 3.534182 4.000661 13 H 3.108770 3.616139 3.273107 2.178818 1.118353 14 H 3.699631 3.213137 2.180254 1.110727 2.201857 15 C 4.083714 3.647411 3.385370 3.992158 4.360386 16 C 2.907890 2.640451 2.271117 2.630694 2.856636 17 C 2.686741 3.100193 3.119288 3.209584 2.730978 18 C 3.792536 4.178262 4.367896 4.676325 4.259369 19 H 2.982639 2.365229 1.488980 1.792350 2.540658 20 H 2.706917 3.552466 3.686443 3.490941 2.521009 21 O 4.488954 4.432874 4.468699 5.003475 4.998719 22 O 4.547522 5.163917 5.492708 5.742492 5.110932 23 O 5.011872 4.288724 3.884858 4.609047 5.272384 6 7 8 9 10 6 C 0.000000 7 H 3.816877 0.000000 8 H 3.281694 2.505736 0.000000 9 H 2.116697 4.133831 2.240108 0.000000 10 H 1.110534 4.927044 4.176257 2.486128 0.000000 11 H 2.140597 4.310322 4.894405 4.227963 2.469994 12 H 3.382032 2.455525 4.255102 4.838797 4.312969 13 H 2.109542 4.191179 2.923407 1.791289 2.443679 14 H 3.339878 2.529912 1.771796 2.880035 4.227023 15 C 4.176618 3.620820 3.639969 4.247750 4.927954 16 C 2.780509 2.873556 2.480398 2.849619 3.618620 17 C 2.246264 3.975951 3.239952 2.540017 2.727924 18 C 3.603944 5.067955 4.573315 3.962152 3.859918 19 H 2.874318 1.979224 1.628500 2.738769 3.872499 20 H 1.877330 4.679148 3.672414 2.233590 1.919190 21 O 4.527595 4.881469 4.725443 4.753944 5.016289 22 O 4.310417 6.246128 5.678003 4.739598 4.274961 23 O 5.225527 3.763710 4.137065 5.203404 6.059857 11 12 13 14 15 11 H 0.000000 12 H 2.542241 0.000000 13 H 3.981409 4.673071 0.000000 14 H 4.757774 4.089193 2.343104 0.000000 15 C 4.669378 3.981437 5.476889 5.010362 0.000000 16 C 3.706662 3.333521 3.972361 3.713954 1.506779 17 C 3.289659 3.873462 3.776767 4.310030 2.324471 18 C 4.063658 4.678418 5.279629 5.786322 2.258646 19 H 3.952593 3.131371 3.582605 2.791574 2.219608 20 H 3.200154 4.417934 3.372336 4.507024 3.415324 21 O 4.827447 4.732432 6.096374 6.087220 1.407642 22 O 4.594383 5.620902 6.033842 6.842154 3.396898 23 O 5.606929 4.426657 6.366885 5.499655 1.219716 16 17 18 19 20 16 C 0.000000 17 C 1.350390 0.000000 18 C 2.306639 1.536225 0.000000 19 H 1.069869 2.223151 3.370842 0.000000 20 H 2.358409 1.099150 2.113459 3.025925 0.000000 21 O 2.374861 2.403584 1.407578 3.357379 3.309473 22 O 3.507613 2.532985 1.219918 4.561198 2.670487 23 O 2.505639 3.522049 3.398807 2.845288 4.615925 21 22 23 21 O 0.000000 22 O 2.245918 0.000000 23 O 2.249623 4.452887 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 1.571794 -0.930519 1.340542 2 6 0 1.615992 0.508668 1.487267 3 6 0 1.761197 1.253042 0.371641 4 6 0 2.284396 0.781872 -0.958729 5 6 0 2.189518 -0.728392 -1.077669 6 6 0 1.633234 -1.434797 0.093847 7 1 0 1.794769 2.359295 0.477680 8 1 0 1.643165 1.265203 -1.771473 9 1 0 1.542917 -0.964027 -1.967858 10 1 0 1.606265 -2.536506 -0.043245 11 1 0 1.365267 -1.562493 2.213763 12 1 0 1.440298 0.965868 2.468236 13 1 0 3.192956 -1.168609 -1.301351 14 1 0 3.305205 1.167849 -1.165333 15 6 0 -1.590708 1.213254 -0.101519 16 6 0 -0.266918 0.542944 -0.363531 17 6 0 -0.458690 -0.792825 -0.413526 18 6 0 -1.942105 -1.017818 -0.083613 19 1 0 0.585160 1.166109 -0.537447 20 1 0 -0.056054 -1.789160 -0.644463 21 8 0 -2.578361 0.226952 0.080707 22 8 0 -2.636742 -2.016874 0.003375 23 8 0 -1.935674 2.380409 -0.021178 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2805465 0.6803249 0.5400282 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 457.0300565448 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999068 0.039275 0.015910 0.008199 Ang= 4.95 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) = 0.271335385071E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.007743324 0.011772127 0.002625489 2 6 0.005549740 -0.012575498 -0.006867010 3 6 0.022905760 0.042760582 -0.080344758 4 6 -0.000407765 -0.004627971 -0.004676520 5 6 -0.014722627 0.003224834 0.000626788 6 6 0.016421887 -0.023700773 -0.060896771 7 1 0.000242101 0.000095178 0.002514681 8 1 -0.005956040 -0.002094807 -0.012497114 9 1 -0.003306677 -0.001366454 -0.000891558 10 1 0.000673938 -0.000434398 0.002216467 11 1 0.001470855 0.001236215 -0.000102901 12 1 0.001760058 -0.000882699 0.000695279 13 1 0.000561858 0.000185766 -0.005096249 14 1 0.005420726 -0.000143728 -0.007634343 15 6 0.007451617 -0.001396252 -0.003040500 16 6 -0.013815995 -0.029853507 0.071008862 17 6 0.004326708 -0.007239482 0.073020213 18 6 -0.002294621 0.003786707 -0.002538633 19 1 -0.021203371 0.013311654 0.039806461 20 1 -0.011238580 0.008297443 -0.000718418 21 8 -0.001634604 -0.000507429 -0.004697296 22 8 0.000458880 0.004962980 -0.002472748 23 8 -0.000407174 -0.004810486 -0.000039419 ------------------------------------------------------------------- Cartesian Forces: Max 0.080344758 RMS 0.020327366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072720891 RMS 0.009942508 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= -2.66D-02 DEPred=-2.75D-02 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 8.66D-01 DXNew= 2.4000D+00 2.5967D+00 Trust test= 9.66D-01 RLast= 8.66D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00797 0.00961 0.00988 0.01226 Eigenvalues --- 0.01359 0.01405 0.01655 0.01743 0.02049 Eigenvalues --- 0.02144 0.02204 0.02415 0.02470 0.02884 Eigenvalues --- 0.03385 0.04909 0.05235 0.06819 0.09602 Eigenvalues --- 0.09753 0.10047 0.10792 0.12041 0.13320 Eigenvalues --- 0.15190 0.15285 0.15852 0.15927 0.16298 Eigenvalues --- 0.18163 0.21173 0.22205 0.22996 0.24768 Eigenvalues --- 0.24972 0.25140 0.26509 0.29009 0.30777 Eigenvalues --- 0.31001 0.31010 0.31093 0.31412 0.32260 Eigenvalues --- 0.33300 0.33507 0.33578 0.33688 0.33698 Eigenvalues --- 0.34744 0.38310 0.41196 0.42052 0.42981 Eigenvalues --- 0.50736 0.53461 0.62757 0.69226 0.96842 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 RFO step: Lambda=-3.17992628D-02 EMin= 3.19097313D-03 Quartic linear search produced a step of 1.08845. Iteration 1 RMS(Cart)= 0.09172031 RMS(Int)= 0.06898740 Iteration 2 RMS(Cart)= 0.07651535 RMS(Int)= 0.03237248 Iteration 3 RMS(Cart)= 0.10013902 RMS(Int)= 0.00847975 Iteration 4 RMS(Cart)= 0.00749308 RMS(Int)= 0.00723817 Iteration 5 RMS(Cart)= 0.00021992 RMS(Int)= 0.00723807 Iteration 6 RMS(Cart)= 0.00001084 RMS(Int)= 0.00723807 Iteration 7 RMS(Cart)= 0.00000055 RMS(Int)= 0.00723807 Iteration 1 RMS(Cart)= 0.00323646 RMS(Int)= 0.00047471 Iteration 2 RMS(Cart)= 0.00039896 RMS(Int)= 0.00050529 Iteration 3 RMS(Cart)= 0.00008865 RMS(Int)= 0.00051970 Iteration 4 RMS(Cart)= 0.00002133 RMS(Int)= 0.00052353 Iteration 5 RMS(Cart)= 0.00000518 RMS(Int)= 0.00052449 Iteration 6 RMS(Cart)= 0.00000126 RMS(Int)= 0.00052472 Iteration 7 RMS(Cart)= 0.00000031 RMS(Int)= 0.00052478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73504 -0.00741 0.01898 -0.02743 -0.01097 2.72407 R2 2.54400 0.01145 -0.00776 0.02503 0.01823 2.56222 R3 2.07402 0.00062 -0.00527 0.00416 -0.00110 2.07292 R4 2.54924 0.00863 -0.03267 0.03730 0.00133 2.55056 R5 2.07199 0.00118 -0.00450 0.00576 0.00126 2.07325 R6 2.84441 0.00805 -0.06227 0.04836 -0.01298 2.83144 R7 2.10105 0.00018 -0.00061 0.00184 0.00124 2.10229 R8 4.29179 0.07272 0.00000 0.00000 0.00000 4.29179 R9 2.86843 0.00349 -0.07357 0.05214 -0.02247 2.84596 R10 2.15904 0.00180 -0.04804 0.02753 -0.00420 2.15484 R11 2.09897 0.00525 -0.02291 0.02809 0.00518 2.10415 R12 3.38705 0.02940 0.22109 0.05811 0.26025 3.64730 R13 2.79073 0.01456 -0.05917 0.07555 0.01866 2.80939 R14 2.12630 0.00235 -0.00896 0.01267 0.00372 2.13002 R15 2.11338 0.00446 -0.00450 0.01859 0.01410 2.12748 R16 2.09860 0.00033 -0.00728 0.00377 -0.00350 2.09510 R17 4.24482 0.06320 0.00000 0.00000 0.00000 4.24482 R18 3.07742 0.00932 0.24010 0.03248 0.27258 3.35000 R19 2.84740 -0.00498 0.01921 -0.02666 -0.00942 2.83798 R20 2.66006 -0.00459 0.01533 -0.01979 -0.00439 2.65567 R21 2.30493 -0.00453 -0.00403 -0.00406 -0.00808 2.29685 R22 2.55187 0.00779 0.00572 0.00564 0.01226 2.56412 R23 2.02176 0.01427 0.02079 -0.02555 -0.00541 2.01635 R24 2.90304 -0.00828 0.02545 -0.03776 -0.01118 2.89186 R25 2.07709 -0.00552 0.03060 -0.02696 0.00364 2.08073 R26 2.65994 -0.00477 0.01074 -0.01894 -0.00621 2.65373 R27 2.30531 -0.00536 -0.00524 -0.00463 -0.00987 2.29545 A1 2.05440 0.00344 0.00119 0.00933 0.00776 2.06216 A2 2.09171 -0.00352 -0.00030 -0.01646 -0.01592 2.07578 A3 2.12904 0.00034 -0.00509 0.00980 0.00575 2.13479 A4 2.05799 0.00219 0.00296 0.01174 0.00694 2.06493 A5 2.09491 -0.00282 0.00831 -0.02206 -0.01161 2.08330 A6 2.12593 0.00046 -0.01396 0.00812 -0.00312 2.12281 A7 2.20885 -0.00304 -0.05418 0.00403 -0.05064 2.15821 A8 2.06395 0.00084 0.01447 -0.00415 0.00771 2.07166 A9 1.96628 0.00239 0.01278 0.00733 0.01375 1.98003 A10 1.93797 0.00401 0.02794 -0.00478 0.01683 1.95480 A11 1.87678 0.00429 -0.00891 0.04316 0.03315 1.90992 A12 1.95528 -0.00863 -0.00368 -0.02115 -0.02391 1.93137 A13 0.92180 0.01452 -0.02919 0.04180 0.02356 0.94536 A14 1.90719 -0.00018 -0.01242 0.00316 -0.00820 1.89900 A15 1.96993 -0.00163 -0.00853 -0.02086 -0.02062 1.94931 A16 1.74412 -0.00107 -0.01591 0.02480 -0.01552 1.72860 A17 1.80954 0.00251 0.00295 0.00556 0.00410 1.81364 A18 2.56905 0.00261 0.02539 -0.00403 0.03619 2.60524 A19 2.02341 -0.00336 0.02175 -0.01621 0.00250 2.02591 A20 1.88207 -0.00037 -0.00763 0.01036 0.00114 1.88321 A21 1.92969 0.00116 -0.02544 -0.00379 -0.02669 1.90300 A22 1.88701 0.00418 0.00679 0.02077 0.02697 1.91398 A23 1.88426 -0.00087 -0.01480 -0.00289 -0.01569 1.86857 A24 1.84932 -0.00043 0.02075 -0.00702 0.01347 1.86279 A25 2.18053 -0.00316 -0.05655 0.00754 -0.05287 2.12766 A26 2.07696 -0.00053 0.01976 -0.01081 0.00646 2.08342 A27 1.96682 0.00321 0.00858 0.01503 0.02198 1.98880 A28 1.90417 0.00092 -0.01400 0.00843 -0.00871 1.89546 A29 2.32626 0.00121 0.00125 0.00479 0.00753 2.33379 A30 2.05275 -0.00214 0.01279 -0.01319 0.00109 2.05385 A31 1.89834 -0.00308 -0.00099 -0.00638 -0.00172 1.89662 A32 2.05879 0.00129 0.03667 0.00381 0.05230 2.11109 A33 2.32300 0.00195 -0.03779 0.00748 -0.04851 2.27449 A34 1.84840 -0.00015 0.01453 -0.00378 0.00579 1.85419 A35 2.59136 -0.00833 -0.04496 -0.04306 -0.08733 2.50403 A36 1.84013 0.00821 0.02758 0.04211 0.06638 1.90650 A37 1.90926 0.00078 -0.02478 0.01156 -0.01182 1.89743 A38 2.32553 0.00047 0.00384 0.00086 0.00401 2.32954 A39 2.04712 -0.00125 0.02031 -0.01147 0.00796 2.05509 A40 2.30285 0.00359 0.00497 -0.04335 -0.05589 2.24696 A41 2.31319 0.00697 0.12043 0.04496 0.14999 2.46318 A42 1.86227 0.00157 0.02374 -0.00815 0.01647 1.87874 D1 -0.03821 0.00337 -0.01027 0.03480 0.02704 -0.01117 D2 3.00502 0.00138 -0.04749 0.01053 -0.03865 2.96636 D3 -3.04660 0.00115 0.03034 0.01200 0.04504 -3.00156 D4 -0.00338 -0.00084 -0.00689 -0.01227 -0.02065 -0.02403 D5 0.38378 -0.00112 0.10779 -0.03623 0.07382 0.45760 D6 3.13618 -0.00192 0.00634 0.00411 0.00994 -3.13707 D7 -2.89405 0.00085 0.06655 -0.01503 0.05343 -2.84062 D8 -0.14164 0.00005 -0.03490 0.02530 -0.01046 -0.15210 D9 -0.34029 -0.00092 -0.11463 -0.00438 -0.12343 -0.46372 D10 3.14048 -0.00215 0.00539 -0.03253 -0.03382 3.10666 D11 2.90152 0.00130 -0.07759 0.02214 -0.05569 2.84583 D12 0.09911 0.00007 0.04243 -0.00601 0.03392 0.13302 D13 0.34803 -0.00352 0.13182 -0.02870 0.10658 0.45462 D14 2.43367 0.00125 0.12751 -0.00084 0.12832 2.56199 D15 -1.87227 0.00226 0.12394 0.01974 0.13942 -1.73285 D16 1.85894 -0.00183 0.07850 0.02597 0.08365 1.94259 D17 -3.11674 -0.00254 0.01823 -0.00374 0.02094 -3.09580 D18 -1.03111 0.00224 0.01392 0.02412 0.04268 -0.98843 D19 0.94615 0.00325 0.01035 0.04469 0.05378 0.99992 D20 -1.60583 -0.00085 -0.03508 0.05092 -0.00199 -1.60782 D21 -0.00871 0.00498 -0.02769 0.02292 -0.00279 -0.01151 D22 2.10858 0.00788 -0.01023 0.04693 0.03516 2.14374 D23 -2.16024 0.00778 -0.00353 0.04241 0.03767 -2.12257 D24 -2.07607 -0.00262 -0.02607 -0.02929 -0.04913 -2.12520 D25 0.04122 0.00027 -0.00860 -0.00528 -0.01118 0.03004 D26 2.05559 0.00017 -0.00190 -0.00980 -0.00867 2.04692 D27 2.20355 -0.00466 -0.01676 -0.02601 -0.03750 2.16605 D28 -1.96235 -0.00177 0.00071 -0.00200 0.00046 -1.96189 D29 0.05203 -0.00187 0.00741 -0.00652 0.00297 0.05499 D30 -0.94837 -0.00997 0.00966 -0.03089 -0.02122 -0.96960 D31 1.16891 -0.00708 0.02712 -0.00688 0.01673 1.18565 D32 -3.09990 -0.00717 0.03382 -0.01140 0.01924 -3.08066 D33 -1.85435 0.00093 0.10965 0.15466 0.26905 -1.58530 D34 0.04706 0.00568 0.15707 0.12710 0.29922 0.34628 D35 -3.11211 -0.00344 0.19959 0.11876 0.32760 -2.78450 D36 -0.34888 -0.00256 -0.08547 0.00818 -0.08266 -0.43154 D37 -3.12253 -0.00118 0.00801 -0.02500 -0.02003 3.14063 D38 -2.46353 -0.00302 -0.09508 -0.01025 -0.10716 -2.57069 D39 1.04601 -0.00163 -0.00160 -0.04343 -0.04453 1.00148 D40 1.82623 -0.00418 -0.11531 -0.01104 -0.12839 1.69784 D41 -0.94742 -0.00280 -0.02183 -0.04422 -0.06575 -1.01317 D42 0.05775 -0.00059 0.02224 -0.02233 -0.00144 0.05632 D43 3.12635 0.00140 -0.01048 0.03649 0.02867 -3.12817 D44 -3.08739 -0.00035 0.03084 -0.01125 0.01777 -3.06962 D45 -0.01880 0.00165 -0.00189 0.04757 0.04787 0.02908 D46 -0.02196 0.00007 -0.00844 0.01006 0.00158 -0.02038 D47 3.12255 -0.00014 -0.01545 0.00092 -0.01411 3.10844 D48 -0.06417 0.00063 -0.02531 0.02330 -0.00017 -0.06434 D49 2.96491 -0.00308 -0.08996 -0.05264 -0.13486 2.83005 D50 -3.11742 -0.00169 0.01136 -0.04750 -0.04026 3.12550 D51 -0.08835 -0.00540 -0.05329 -0.12343 -0.17495 -0.26330 D52 -3.08082 -0.00819 -0.31429 -0.26819 -0.55554 2.64683 D53 -2.15416 -0.00983 -0.34908 -0.27170 -0.64126 -2.79542 D54 -0.03394 -0.00587 -0.35472 -0.19265 -0.51413 -0.54807 D55 0.89272 -0.00751 -0.38950 -0.19617 -0.59986 0.29286 D56 0.05292 -0.00050 0.02055 -0.01741 0.00075 0.05366 D57 3.13707 -0.00039 0.00463 0.00377 0.00431 3.14138 D58 -3.02773 0.00247 0.05786 0.02859 0.09469 -2.93305 D59 0.05642 0.00259 0.04194 0.04978 0.09825 0.15467 D60 -0.01679 0.00011 -0.00635 0.00332 -0.00157 -0.01835 D61 -3.11130 -0.00004 0.00693 -0.01435 -0.00447 -3.11578 Item Value Threshold Converged? Maximum Force 0.014298 0.000450 NO RMS Force 0.003927 0.000300 NO Maximum Displacement 1.058079 0.001800 NO RMS Displacement 0.208904 0.001200 NO Predicted change in Energy=-3.077337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.401597 0.151089 0.277247 2 6 0 0.358439 1.591953 0.280695 3 6 0 -0.845027 2.196528 0.192096 4 6 0 -2.041070 1.573799 -0.461119 5 6 0 -1.978310 0.069301 -0.435932 6 6 0 -0.771674 -0.523888 0.198362 7 1 0 -0.888646 3.307572 0.228150 8 1 0 -2.986957 1.911316 0.078929 9 1 0 -2.904405 -0.307411 0.084569 10 1 0 -0.762287 -1.632529 0.198550 11 1 0 1.354802 -0.351785 0.481692 12 1 0 1.270690 2.156958 0.509245 13 1 0 -2.020192 -0.317663 -1.492324 14 1 0 -2.170460 1.962961 -1.496313 15 6 0 -0.775688 1.845656 3.405243 16 6 0 -1.437969 1.277982 2.182740 17 6 0 -1.459588 -0.074557 2.288955 18 6 0 -0.707932 -0.414633 3.577832 19 1 0 -1.835682 1.917593 1.426943 20 1 0 -1.939066 -0.985229 1.897614 21 8 0 -0.335675 0.782020 4.211463 22 8 0 -0.438329 -1.458489 4.137447 23 8 0 -0.577163 2.976341 3.804527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441514 0.000000 3 C 2.396902 1.349701 0.000000 4 C 2.921628 2.511625 1.498332 0.000000 5 C 2.485814 2.879656 2.490751 1.506017 0.000000 6 C 1.355870 2.400150 2.721412 2.539010 1.486665 7 H 3.410355 2.121634 1.112485 2.192976 3.480629 8 H 3.823614 3.366656 2.163796 1.140295 2.162284 9 H 3.343202 3.780503 3.243811 2.140578 1.127158 10 H 2.131224 3.414683 3.829956 3.514397 2.185750 11 H 1.096941 2.193457 3.378907 4.016057 3.482669 12 H 2.198330 1.097117 2.139721 3.499919 3.975886 13 H 3.035815 3.528188 3.246449 2.154402 1.125815 14 H 3.611631 3.112995 2.159178 1.113470 2.178825 15 C 3.747254 3.333678 3.232991 4.077236 4.399586 16 C 2.878332 2.635040 2.271116 2.727861 2.934334 17 C 2.749889 3.180500 3.151559 3.258543 2.777548 18 C 3.527741 4.004328 4.277869 4.695130 4.237730 19 H 3.073720 2.496816 1.607497 1.930066 2.628085 20 H 3.065210 3.812457 3.772173 3.481760 2.561057 21 O 4.052123 4.072925 4.291338 5.036696 4.980411 22 O 4.265836 4.981422 5.393546 5.736754 5.061766 23 O 4.624037 3.899907 3.705337 4.722911 5.328751 6 7 8 9 10 6 C 0.000000 7 H 3.833362 0.000000 8 H 3.294232 2.524818 0.000000 9 H 2.146708 4.141498 2.220270 0.000000 10 H 1.108681 4.941806 4.185965 2.521429 0.000000 11 H 2.152161 4.299795 4.912709 4.277911 2.490490 12 H 3.384499 2.462856 4.286381 4.866712 4.311582 13 H 2.111811 4.169263 2.893409 1.807907 2.483999 14 H 3.318576 2.534719 1.775027 2.862246 4.216997 15 C 3.987335 3.499126 3.994795 4.493775 4.730838 16 C 2.761963 2.870787 2.688214 3.011018 3.586730 17 C 2.246264 4.001461 3.340773 2.645947 2.698758 18 C 3.381836 5.010773 4.779782 4.127818 3.592460 19 H 2.932977 2.065436 1.772742 2.809766 3.906980 20 H 2.112605 4.724261 3.577103 2.162973 2.165786 21 O 4.242696 4.748787 5.038099 4.981616 4.702714 22 O 4.062140 6.180674 5.858554 4.881837 3.956026 23 O 5.029301 3.605165 4.563055 5.480618 5.854829 11 12 13 14 15 11 H 0.000000 12 H 2.510304 0.000000 13 H 3.910050 4.578201 0.000000 14 H 4.658114 3.987657 2.285573 0.000000 15 C 4.232598 3.559687 5.496808 5.097490 0.000000 16 C 3.653666 3.303031 4.048599 3.813288 1.501794 17 C 3.356165 3.949866 3.830332 4.357186 2.324013 18 C 3.720874 4.465898 5.238121 5.791277 2.267881 19 H 4.027749 3.247923 3.681376 2.942713 2.245536 20 H 3.640832 4.701430 3.455996 4.501568 3.411789 21 O 4.249049 4.263482 6.048147 6.110627 1.405320 22 O 4.219556 5.399634 5.958027 6.815119 3.401074 23 O 5.084304 3.865854 6.402298 5.627117 1.215438 16 17 18 19 20 16 C 0.000000 17 C 1.356876 0.000000 18 C 2.311749 1.530308 0.000000 19 H 1.067008 2.202992 3.367109 0.000000 20 H 2.335491 1.101077 2.159723 2.942550 0.000000 21 O 2.361514 2.385989 1.404294 3.360521 3.323842 22 O 3.508338 2.524908 1.214697 4.549435 2.737341 23 O 2.501121 3.519036 3.401058 2.890973 4.602731 21 22 23 21 O 0.000000 22 O 2.244080 0.000000 23 O 2.244763 4.449475 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 1.239368 -0.728701 1.465821 2 6 0 1.383098 0.704539 1.409900 3 6 0 1.710779 1.269407 0.228697 4 6 0 2.472999 0.559353 -0.848262 5 6 0 2.291933 -0.934030 -0.776771 6 6 0 1.428069 -1.435592 0.324295 7 1 0 1.790316 2.377506 0.170269 8 1 0 2.117347 0.924312 -1.868354 9 1 0 1.882826 -1.281255 -1.768008 10 1 0 1.318277 -2.538658 0.343348 11 1 0 0.845399 -1.187240 2.381141 12 1 0 1.075805 1.310067 2.271627 13 1 0 3.299692 -1.420593 -0.653736 14 1 0 3.548845 0.845134 -0.821805 15 6 0 -1.494791 1.227463 -0.189385 16 6 0 -0.247682 0.530636 -0.652562 17 6 0 -0.480900 -0.805802 -0.678153 18 6 0 -1.895371 -1.003935 -0.128737 19 1 0 0.618226 1.085909 -0.936079 20 1 0 -0.112476 -1.760615 -1.084314 21 8 0 -2.458062 0.255999 0.132002 22 8 0 -2.588414 -1.983187 0.061647 23 8 0 -1.807182 2.395363 -0.064041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2877790 0.7174864 0.5633079 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 459.5024309654 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998610 0.042999 0.027577 0.012989 Ang= 6.04 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) = -0.578050192553E-02 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 0.002319743 0.006059138 0.002804012 2 6 0.008665443 -0.013046749 0.003123717 3 6 0.018208160 0.036657173 -0.069556515 4 6 -0.005297136 0.004511699 0.002721323 5 6 -0.010191184 -0.009860631 -0.000915381 6 6 0.019711231 -0.015566309 -0.048298826 7 1 -0.001151374 -0.002149109 0.005005530 8 1 0.001796135 -0.000613450 -0.007241284 9 1 0.000661538 -0.002281044 -0.001865325 10 1 -0.001407800 0.002002795 0.005320618 11 1 0.001381405 -0.000438781 0.000159567 12 1 0.002169896 -0.000181567 0.000116165 13 1 0.000237901 -0.001190988 -0.000398036 14 1 0.005077196 0.001268906 -0.005997723 15 6 0.000652407 -0.008337579 -0.010906372 16 6 -0.011629943 -0.022388201 0.055070513 17 6 0.007358253 -0.012685338 0.049672370 18 6 -0.007724721 0.011024930 -0.012374786 19 1 -0.028672555 0.014736884 0.026873086 20 1 -0.008013836 0.012789904 -0.002783633 21 8 0.001466925 -0.000315422 0.003100488 22 8 0.002906088 -0.004279935 0.003040275 23 8 0.001476229 0.004283676 0.003330217 ------------------------------------------------------------------- Cartesian Forces: Max 0.069556515 RMS 0.016678337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052462923 RMS 0.007550390 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= -3.29D-02 DEPred=-3.08D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.42D+00 DXNew= 4.0363D+00 4.2737D+00 Trust test= 1.07D+00 RLast= 1.42D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00437 0.00667 0.00957 0.00987 0.01138 Eigenvalues --- 0.01302 0.01417 0.01699 0.01768 0.02082 Eigenvalues --- 0.02177 0.02303 0.02455 0.02499 0.02855 Eigenvalues --- 0.03403 0.04952 0.05229 0.06429 0.09588 Eigenvalues --- 0.09974 0.10328 0.10818 0.11861 0.13843 Eigenvalues --- 0.14752 0.14814 0.15497 0.15774 0.16146 Eigenvalues --- 0.18103 0.20873 0.22258 0.22920 0.24747 Eigenvalues --- 0.24974 0.25170 0.25920 0.30223 0.30863 Eigenvalues --- 0.31003 0.31091 0.31196 0.31407 0.32098 Eigenvalues --- 0.33485 0.33569 0.33622 0.33688 0.33909 Eigenvalues --- 0.34791 0.37659 0.40712 0.42197 0.43006 Eigenvalues --- 0.50617 0.53365 0.61434 0.69590 0.96940 Eigenvalues --- 0.984481000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.65312139D-02 EMin= 4.37288206D-03 Quartic linear search produced a step of 0.76358. Iteration 1 RMS(Cart)= 0.09064826 RMS(Int)= 0.05893838 Iteration 2 RMS(Cart)= 0.06754791 RMS(Int)= 0.02127633 Iteration 3 RMS(Cart)= 0.05166896 RMS(Int)= 0.01210880 Iteration 4 RMS(Cart)= 0.00308838 RMS(Int)= 0.01204875 Iteration 5 RMS(Cart)= 0.00029808 RMS(Int)= 0.01204869 Iteration 6 RMS(Cart)= 0.00002973 RMS(Int)= 0.01204868 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.01204868 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.01204868 Iteration 1 RMS(Cart)= 0.00554256 RMS(Int)= 0.00108559 Iteration 2 RMS(Cart)= 0.00100276 RMS(Int)= 0.00117126 Iteration 3 RMS(Cart)= 0.00023753 RMS(Int)= 0.00121389 Iteration 4 RMS(Cart)= 0.00005732 RMS(Int)= 0.00122526 Iteration 5 RMS(Cart)= 0.00001385 RMS(Int)= 0.00122807 Iteration 6 RMS(Cart)= 0.00000335 RMS(Int)= 0.00122875 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.00122892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72407 -0.00276 -0.00838 -0.02375 -0.03597 2.68810 R2 2.56222 0.00472 0.01392 0.00474 0.02120 2.58343 R3 2.07292 0.00143 -0.00084 0.00455 0.00371 2.07663 R4 2.55056 0.01465 0.00101 0.01492 0.01011 2.56067 R5 2.07325 0.00173 0.00096 0.00464 0.00562 2.07887 R6 2.83144 0.00614 -0.00991 0.00714 -0.00267 2.82877 R7 2.10229 -0.00194 0.00094 -0.00944 -0.00848 2.09381 R8 4.29179 0.05246 0.00000 0.00000 0.00000 4.29179 R9 2.84596 0.01613 -0.01716 0.03380 0.01383 2.85979 R10 2.15484 0.00176 -0.00320 -0.00709 0.02245 2.17729 R11 2.10415 0.00543 0.00396 0.01334 0.01731 2.12146 R12 3.64730 0.02498 0.19872 0.10677 0.28010 3.92740 R13 2.80939 0.00742 0.01425 0.00137 0.02038 2.82977 R14 2.13002 -0.00064 0.00284 -0.00776 -0.00491 2.12511 R15 2.12748 0.00077 0.01077 -0.00165 0.00915 2.13663 R16 2.09510 -0.00201 -0.00267 -0.00891 -0.01156 2.08354 R17 4.24482 0.03893 0.00000 0.00000 0.00000 4.24482 R18 3.35000 0.00301 0.20813 0.01176 0.22068 3.57067 R19 2.83798 -0.00479 -0.00719 -0.00523 -0.01516 2.82282 R20 2.65567 0.00067 -0.00335 0.00762 0.00422 2.65989 R21 2.29685 0.00532 -0.00617 0.00754 0.00137 2.29822 R22 2.56412 0.00210 0.00936 0.02876 0.04200 2.60613 R23 2.01635 0.01260 -0.00413 0.02260 0.02499 2.04134 R24 2.89186 -0.00998 -0.00854 -0.02662 -0.03353 2.85834 R25 2.08073 -0.00610 0.00278 -0.02088 -0.01809 2.06265 R26 2.65373 -0.00006 -0.00474 0.00464 0.00250 2.65623 R27 2.29545 0.00572 -0.00753 0.00791 0.00039 2.29583 A1 2.06216 0.00291 0.00593 -0.00589 -0.00160 2.06056 A2 2.07578 -0.00170 -0.01216 -0.00114 -0.01354 2.06224 A3 2.13479 -0.00098 0.00439 0.00170 0.00624 2.14103 A4 2.06493 0.00244 0.00530 0.01140 0.00677 2.07170 A5 2.08330 -0.00233 -0.00886 -0.00775 -0.01379 2.06951 A6 2.12281 -0.00008 -0.00238 0.00291 0.00481 2.12761 A7 2.15821 -0.00262 -0.03866 0.01296 -0.01860 2.13961 A8 2.07166 0.00109 0.00589 -0.00157 0.00399 2.07565 A9 1.98003 0.00270 0.01050 0.01005 0.01222 1.99225 A10 1.95480 0.00078 0.01285 -0.00718 -0.00079 1.95402 A11 1.90992 0.00291 0.02531 0.02093 0.05283 1.96276 A12 1.93137 -0.00609 -0.01825 -0.00677 -0.03326 1.89811 A13 0.94536 0.01210 0.01799 0.03595 0.07232 1.01768 A14 1.89900 0.00259 -0.00626 0.02535 0.00868 1.90768 A15 1.94931 -0.00200 -0.01574 -0.02417 -0.02519 1.92412 A16 1.72860 0.00233 -0.01185 0.05186 0.00197 1.73058 A17 1.81364 0.00221 0.00313 -0.00612 -0.00167 1.81197 A18 2.60524 -0.00028 0.02763 -0.02741 0.02313 2.62837 A19 2.02591 -0.00205 0.00191 -0.00797 -0.01111 2.01480 A20 1.88321 0.00103 0.00087 0.01936 0.01820 1.90142 A21 1.90300 0.00253 -0.02038 0.00873 -0.00804 1.89496 A22 1.91398 0.00227 0.02060 0.00724 0.02769 1.94167 A23 1.86857 -0.00253 -0.01198 -0.01992 -0.02951 1.83906 A24 1.86279 -0.00125 0.01028 -0.00800 0.00205 1.86484 A25 2.12766 0.00065 -0.04037 0.01903 -0.02237 2.10528 A26 2.08342 -0.00081 0.00493 0.01067 0.01390 2.09732 A27 1.98880 0.00097 0.01678 -0.00071 0.01496 2.00376 A28 1.89546 0.00074 -0.00665 0.00489 -0.00584 1.88961 A29 2.33379 0.00170 0.00575 0.00664 0.01437 2.34816 A30 2.05385 -0.00244 0.00083 -0.01138 -0.00852 2.04532 A31 1.89662 -0.00183 -0.00131 -0.01290 -0.00631 1.89032 A32 2.11109 0.00358 0.03993 -0.00517 0.05037 2.16146 A33 2.27449 -0.00162 -0.03704 0.01918 -0.04322 2.23127 A34 1.85419 0.00187 0.00442 0.00825 0.00519 1.85939 A35 2.50403 -0.01441 -0.06668 -0.07670 -0.14065 2.36338 A36 1.90650 0.01195 0.05068 0.06095 0.10213 2.00863 A37 1.89743 0.00106 -0.00903 0.00293 -0.00374 1.89369 A38 2.32954 0.00107 0.00306 0.00535 0.00727 2.33681 A39 2.05509 -0.00213 0.00608 -0.00786 -0.00320 2.05189 A40 2.24696 -0.00299 -0.04268 -0.09198 -0.12883 2.11813 A41 2.46318 0.00178 0.11453 -0.00052 0.07571 2.53889 A42 1.87874 -0.00176 0.01257 -0.00250 0.01148 1.89022 D1 -0.01117 0.00187 0.02065 -0.05304 -0.02895 -0.04013 D2 2.96636 0.00205 -0.02951 -0.00883 -0.04265 2.92371 D3 -3.00156 0.00034 0.03439 -0.01486 0.02422 -2.97735 D4 -0.02403 0.00052 -0.01577 0.02934 0.01052 -0.01350 D5 0.45760 -0.00208 0.05637 0.01057 0.07227 0.52986 D6 -3.13707 0.00021 0.00759 0.08489 0.09307 -3.04399 D7 -2.84062 -0.00054 0.04080 -0.02926 0.01469 -2.82593 D8 -0.15210 0.00175 -0.00798 0.04506 0.03550 -0.11660 D9 -0.46372 0.00286 -0.09425 0.06434 -0.04014 -0.50386 D10 3.10666 -0.00109 -0.02583 0.00244 -0.03671 3.06995 D11 2.84583 0.00289 -0.04253 0.02011 -0.02415 2.82168 D12 0.13302 -0.00106 0.02590 -0.04179 -0.02072 0.11230 D13 0.45462 -0.00680 0.08138 -0.02908 0.05799 0.51260 D14 2.56199 -0.00106 0.09798 0.01241 0.10652 2.66851 D15 -1.73285 -0.00012 0.10646 0.01320 0.11502 -1.61783 D16 1.94259 0.00131 0.06388 0.06147 0.09349 2.03608 D17 -3.09580 -0.00331 0.01599 0.02733 0.05334 -3.04245 D18 -0.98843 0.00244 0.03259 0.06882 0.10188 -0.88655 D19 0.99992 0.00337 0.04106 0.06961 0.11037 1.11030 D20 -1.60782 0.00481 -0.00152 0.11788 0.08884 -1.51898 D21 -0.01151 0.00389 -0.00213 -0.01979 -0.01585 -0.02735 D22 2.14374 0.00625 0.02685 -0.00039 0.02777 2.17151 D23 -2.12257 0.00666 0.02876 0.00512 0.03571 -2.08686 D24 -2.12520 -0.00201 -0.03752 -0.05862 -0.08874 -2.21394 D25 0.03004 0.00035 -0.00853 -0.03922 -0.04512 -0.01508 D26 2.04692 0.00076 -0.00662 -0.03371 -0.03718 2.00974 D27 2.16605 -0.00510 -0.02863 -0.05280 -0.07792 2.08813 D28 -1.96189 -0.00273 0.00035 -0.03340 -0.03430 -1.99619 D29 0.05499 -0.00233 0.00226 -0.02789 -0.02636 0.02863 D30 -0.96960 -0.01003 -0.01620 -0.07915 -0.09480 -1.06439 D31 1.18565 -0.00766 0.01278 -0.05975 -0.05118 1.13447 D32 -3.08066 -0.00726 0.01469 -0.05424 -0.04324 -3.12390 D33 -1.58530 0.00691 0.20544 0.15066 0.34061 -1.24469 D34 0.34628 0.00498 0.22848 0.10117 0.33271 0.67899 D35 -2.78450 -0.00398 0.25015 0.05285 0.30101 -2.48350 D36 -0.43154 -0.00056 -0.06312 0.02732 -0.04497 -0.47652 D37 3.14063 -0.00231 -0.01529 -0.04571 -0.06513 3.07551 D38 -2.57069 -0.00227 -0.08183 0.00148 -0.08396 -2.65465 D39 1.00148 -0.00402 -0.03400 -0.07154 -0.10411 0.89737 D40 1.69784 -0.00059 -0.09803 0.01801 -0.08393 1.61391 D41 -1.01317 -0.00234 -0.05021 -0.05501 -0.10408 -1.11725 D42 0.05632 -0.00088 -0.00110 -0.00555 -0.00845 0.04787 D43 -3.12817 0.00185 0.02189 0.01925 0.05084 -3.07733 D44 -3.06962 -0.00108 0.01357 -0.01788 -0.00900 -3.07862 D45 0.02908 0.00165 0.03655 0.00692 0.05028 0.07936 D46 -0.02038 0.00005 0.00121 -0.00221 -0.00082 -0.02120 D47 3.10844 0.00025 -0.01077 0.00801 -0.00014 3.10830 D48 -0.06434 0.00105 -0.00013 0.00927 0.01206 -0.05228 D49 2.83005 -0.00002 -0.10298 -0.02580 -0.11388 2.71617 D50 3.12550 -0.00220 -0.03074 -0.01770 -0.05343 3.07207 D51 -0.26330 -0.00327 -0.13359 -0.05277 -0.17937 -0.44266 D52 2.64683 -0.00217 -0.42420 -0.01212 -0.38589 2.26094 D53 -2.79542 -0.00963 -0.48965 -0.12571 -0.65401 2.83375 D54 -0.54807 0.00127 -0.39258 0.01762 -0.31288 -0.86095 D55 0.29286 -0.00619 -0.45804 -0.09597 -0.58100 -0.28813 D56 0.05366 -0.00101 0.00057 -0.01056 -0.01311 0.04056 D57 3.14138 -0.00100 0.00329 -0.00089 -0.00483 3.13655 D58 -2.93305 0.00334 0.07230 0.03062 0.11848 -2.81457 D59 0.15467 0.00335 0.07502 0.04029 0.12675 0.28142 D60 -0.01835 0.00051 -0.00120 0.00731 0.00778 -0.01057 D61 -3.11578 0.00041 -0.00341 -0.00102 0.00068 -3.11510 Item Value Threshold Converged? Maximum Force 0.016565 0.000450 NO RMS Force 0.004299 0.000300 NO Maximum Displacement 0.606696 0.001800 NO RMS Displacement 0.151615 0.001200 NO Predicted change in Energy=-2.762552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.361247 0.121580 0.362215 2 6 0 0.322421 1.542925 0.403726 3 6 0 -0.874689 2.165147 0.277540 4 6 0 -2.012935 1.574548 -0.494704 5 6 0 -1.978822 0.061631 -0.484783 6 6 0 -0.823121 -0.550945 0.244230 7 1 0 -0.918828 3.267699 0.377999 8 1 0 -3.038269 1.934892 -0.112151 9 1 0 -2.959341 -0.323059 -0.090796 10 1 0 -0.843218 -1.651851 0.301220 11 1 0 1.304568 -0.379196 0.620990 12 1 0 1.230820 2.085539 0.704692 13 1 0 -1.888137 -0.303550 -1.550990 14 1 0 -1.970636 1.957147 -1.549279 15 6 0 -0.732879 1.879477 3.342363 16 6 0 -1.589910 1.313464 2.257707 17 6 0 -1.519289 -0.062270 2.323232 18 6 0 -0.538380 -0.390897 3.426717 19 1 0 -2.142245 1.915799 1.551297 20 1 0 -2.160365 -0.889219 2.012487 21 8 0 -0.104296 0.811864 4.010413 22 8 0 -0.117280 -1.428531 3.897865 23 8 0 -0.497005 3.002690 3.744625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422480 0.000000 3 C 2.389743 1.355048 0.000000 4 C 2.912416 2.502411 1.496921 0.000000 5 C 2.489361 2.877394 2.495000 1.513335 0.000000 6 C 1.367091 2.392069 2.716786 2.545467 1.497449 7 H 3.396602 2.125137 1.107998 2.196688 3.485233 8 H 3.881988 3.422572 2.210419 1.152173 2.184122 9 H 3.380714 3.807415 3.266897 2.158643 1.124558 10 H 2.144648 3.402325 3.817202 3.522980 2.200777 11 H 1.098907 2.169416 3.367611 4.008456 3.492522 12 H 2.174990 1.100091 2.149875 3.495941 3.976538 13 H 2.983424 3.480941 3.234975 2.158372 1.130655 14 H 3.529985 3.040381 2.140475 1.122631 2.173983 15 C 3.628856 3.140464 3.081372 4.056427 4.416331 16 C 2.969930 2.673370 2.271116 2.796942 3.039669 17 C 2.723197 3.106936 3.092208 3.296001 2.848063 18 C 3.234676 3.690409 4.069862 4.627616 4.192789 19 H 3.301607 2.744182 1.814202 2.078291 2.758671 20 H 3.178622 3.829838 3.740609 3.518222 2.678325 21 O 3.742000 3.704690 4.044653 4.951834 4.927827 22 O 3.890071 4.607808 5.157029 5.648598 4.989341 23 O 4.525271 3.736840 3.586753 4.723297 5.360363 6 7 8 9 10 6 C 0.000000 7 H 3.822184 0.000000 8 H 3.348623 2.551205 0.000000 9 H 2.174307 4.156561 2.259431 0.000000 10 H 1.102564 4.920730 4.225382 2.529297 0.000000 11 H 2.167604 4.278128 4.975212 4.323275 2.516920 12 H 3.373684 2.474917 4.349143 4.898121 4.293310 13 H 2.101971 4.173053 2.898911 1.811084 2.518026 14 H 3.289984 2.556999 1.790439 2.881675 4.209547 15 C 3.938721 3.278596 4.153499 4.647029 4.661653 16 C 2.849224 2.793330 2.846076 3.173171 3.630218 17 C 2.246264 3.902971 3.496719 2.822993 2.659393 18 C 3.199205 4.777525 4.917553 4.270661 3.384030 19 H 3.087611 2.168181 1.889519 2.894236 3.997286 20 H 2.242629 4.636047 3.641484 2.320064 2.290179 21 O 4.069163 4.459711 5.183138 5.124377 4.513757 22 O 3.823274 5.923387 5.993749 5.020836 3.675965 23 O 4.998743 3.403283 4.740563 5.642177 5.800143 11 12 13 14 15 11 H 0.000000 12 H 2.467259 0.000000 13 H 3.862200 4.530313 0.000000 14 H 4.571163 3.917421 2.262202 0.000000 15 C 4.081503 3.294826 5.481344 5.046408 0.000000 16 C 3.731212 3.311264 4.148475 3.879745 1.493770 17 C 3.312437 3.846538 3.899213 4.390683 2.329690 18 C 3.356888 4.083163 5.158201 5.685525 2.280251 19 H 4.244172 3.481827 3.822861 3.105596 2.279375 20 H 3.768574 4.696770 3.621531 4.563329 3.387029 21 O 3.858978 3.785838 5.946044 5.975372 1.407553 22 O 3.722992 4.935830 5.838797 6.676011 3.410347 23 O 4.943674 3.614932 6.396093 5.593761 1.216165 16 17 18 19 20 16 C 0.000000 17 C 1.379103 0.000000 18 C 2.318867 1.512567 0.000000 19 H 1.080231 2.212853 3.377933 0.000000 20 H 2.288528 1.091506 2.208893 2.842737 0.000000 21 O 2.351728 2.369155 1.405618 3.379225 3.333588 22 O 3.518137 2.512324 1.214903 4.559760 2.831909 23 O 2.501769 3.529788 3.408696 2.949379 4.573185 21 22 23 21 O 0.000000 22 O 2.243257 0.000000 23 O 2.241558 4.450100 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 1.054697 -0.792255 1.411503 2 6 0 1.110894 0.628860 1.438417 3 6 0 1.543251 1.284024 0.333889 4 6 0 2.515380 0.681722 -0.632015 5 6 0 2.404605 -0.826797 -0.679782 6 6 0 1.396265 -1.427490 0.250148 7 1 0 1.523673 2.391820 0.325856 8 1 0 2.398137 1.106112 -1.696745 9 1 0 2.220097 -1.145835 -1.742233 10 1 0 1.277458 -2.519965 0.160539 11 1 0 0.558471 -1.307501 2.245695 12 1 0 0.645984 1.157915 2.283497 13 1 0 3.397890 -1.270763 -0.372116 14 1 0 3.554487 0.985709 -0.335118 15 6 0 -1.485605 1.214377 -0.228280 16 6 0 -0.272016 0.603776 -0.849342 17 6 0 -0.436642 -0.765354 -0.866870 18 6 0 -1.751839 -1.049676 -0.176017 19 1 0 0.576988 1.173688 -1.197611 20 1 0 -0.040362 -1.588352 -1.464382 21 8 0 -2.343325 0.175144 0.178559 22 8 0 -2.369295 -2.065547 0.074470 23 8 0 -1.860725 2.354159 -0.030189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2797148 0.7606520 0.5889189 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 462.0277728441 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 -0.020162 0.021034 -0.017628 Ang= -3.90 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) = -0.308099402683E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-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 -0.003318019 -0.008488718 0.005949474 2 6 0.006525112 -0.000338540 0.003319769 3 6 0.010137829 0.028547319 -0.049358223 4 6 -0.008460367 0.002850201 0.002594426 5 6 -0.000997346 -0.008478977 0.000147039 6 6 0.013597015 -0.005586012 -0.035592256 7 1 -0.002025809 -0.001181537 0.004763666 8 1 0.014773425 -0.003120660 -0.004367599 9 1 0.002802401 -0.001699592 0.000612702 10 1 -0.001373905 0.000008494 0.003439363 11 1 0.000053387 -0.002292278 -0.001003742 12 1 0.000459415 0.001029942 -0.000340840 13 1 -0.001619096 -0.000229867 0.001642756 14 1 0.003384880 0.000322186 -0.000830316 15 6 -0.002243204 -0.008381894 -0.009974722 16 6 -0.004229573 -0.025181287 0.026045145 17 6 0.002194009 0.010043696 0.031327101 18 6 -0.010260271 0.010238862 -0.008863432 19 1 -0.023610392 0.007846152 0.024317291 20 1 -0.004914449 0.005334908 -0.004107230 21 8 0.003414279 -0.000421179 0.004633821 22 8 0.004160412 -0.004839092 0.002972331 23 8 0.001550268 0.004017873 0.002673476 ------------------------------------------------------------------- Cartesian Forces: Max 0.049358223 RMS 0.011895068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032085421 RMS 0.005216959 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= -2.50D-02 DEPred=-2.76D-02 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 1.34D+00 DXNew= 5.0454D+00 4.0134D+00 Trust test= 9.06D-01 RLast= 1.34D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00788 0.00950 0.00981 0.01118 Eigenvalues --- 0.01325 0.01488 0.01723 0.01835 0.02150 Eigenvalues --- 0.02249 0.02343 0.02472 0.02504 0.02922 Eigenvalues --- 0.03416 0.04946 0.05555 0.06038 0.09204 Eigenvalues --- 0.09643 0.09779 0.10649 0.11592 0.13267 Eigenvalues --- 0.14486 0.14752 0.14913 0.15671 0.16028 Eigenvalues --- 0.17985 0.20689 0.22322 0.22895 0.24804 Eigenvalues --- 0.24987 0.25248 0.27038 0.30710 0.30848 Eigenvalues --- 0.30990 0.31067 0.31114 0.31419 0.31974 Eigenvalues --- 0.33260 0.33579 0.33593 0.33688 0.33708 Eigenvalues --- 0.34796 0.38256 0.40309 0.42055 0.43043 Eigenvalues --- 0.50515 0.53095 0.61331 0.68578 0.96946 Eigenvalues --- 0.979301000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-9.62674726D-03 EMin= 5.96009190D-03 Quartic linear search produced a step of 0.59423. Iteration 1 RMS(Cart)= 0.08436482 RMS(Int)= 0.04326311 Iteration 2 RMS(Cart)= 0.06619800 RMS(Int)= 0.01189705 Iteration 3 RMS(Cart)= 0.01445719 RMS(Int)= 0.00770151 Iteration 4 RMS(Cart)= 0.00042131 RMS(Int)= 0.00769994 Iteration 5 RMS(Cart)= 0.00002370 RMS(Int)= 0.00769994 Iteration 6 RMS(Cart)= 0.00000165 RMS(Int)= 0.00769994 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.00769994 Iteration 1 RMS(Cart)= 0.00382331 RMS(Int)= 0.00078473 Iteration 2 RMS(Cart)= 0.00073562 RMS(Int)= 0.00084639 Iteration 3 RMS(Cart)= 0.00017154 RMS(Int)= 0.00087612 Iteration 4 RMS(Cart)= 0.00004021 RMS(Int)= 0.00088377 Iteration 5 RMS(Cart)= 0.00000942 RMS(Int)= 0.00088560 Iteration 6 RMS(Cart)= 0.00000220 RMS(Int)= 0.00088603 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00088613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68810 0.01054 -0.02137 0.03326 0.00884 2.69693 R2 2.58343 -0.00256 0.01260 -0.00806 0.00561 2.58904 R3 2.07663 0.00085 0.00221 0.00199 0.00419 2.08083 R4 2.56067 0.01107 0.00601 0.01650 0.01866 2.57933 R5 2.07887 0.00079 0.00334 0.00144 0.00479 2.08366 R6 2.82877 -0.00035 -0.00158 -0.00419 -0.00551 2.82326 R7 2.09381 -0.00066 -0.00504 -0.00046 -0.00549 2.08832 R8 4.29179 0.03209 0.00000 0.00000 0.00000 4.29179 R9 2.85979 0.01104 0.00822 0.01844 0.02458 2.88437 R10 2.17729 -0.00843 0.01334 -0.04211 -0.01594 2.16135 R11 2.12146 0.00102 0.01029 -0.00141 0.00888 2.13034 R12 3.92740 0.01761 0.16645 0.07462 0.22847 4.15587 R13 2.82977 -0.00179 0.01211 -0.01599 -0.00011 2.82966 R14 2.12511 -0.00165 -0.00292 -0.00652 -0.00944 2.11567 R15 2.13663 -0.00160 0.00543 -0.00671 -0.00127 2.13536 R16 2.08354 0.00019 -0.00687 0.00456 -0.00230 2.08124 R17 4.24482 0.02364 0.00000 0.00000 0.00000 4.24482 R18 3.57067 -0.00083 0.13113 -0.00296 0.13043 3.70111 R19 2.82282 -0.00405 -0.00901 -0.01110 -0.02159 2.80123 R20 2.65989 0.00039 0.00251 0.00108 0.00366 2.66355 R21 2.29822 0.00490 0.00082 0.00414 0.00497 2.30318 R22 2.60613 -0.01320 0.02496 -0.02517 0.00328 2.60941 R23 2.04134 0.00155 0.01485 -0.01240 0.00665 2.04799 R24 2.85834 -0.00606 -0.01992 -0.01603 -0.03510 2.82324 R25 2.06265 0.00001 -0.01075 0.00249 -0.00825 2.05439 R26 2.65623 -0.00044 0.00149 -0.00118 0.00180 2.65804 R27 2.29583 0.00673 0.00023 0.00653 0.00676 2.30260 A1 2.06056 0.00163 -0.00095 0.00576 0.00415 2.06471 A2 2.06224 0.00148 -0.00805 0.01937 0.01088 2.07312 A3 2.14103 -0.00262 0.00371 -0.01392 -0.01048 2.13055 A4 2.07170 0.00014 0.00402 0.00680 0.00551 2.07721 A5 2.06951 0.00081 -0.00820 0.00563 -0.00098 2.06853 A6 2.12761 -0.00092 0.00286 -0.01141 -0.00583 2.12178 A7 2.13961 -0.00360 -0.01105 -0.00041 -0.00572 2.13389 A8 2.07565 0.00231 0.00237 0.01875 0.01884 2.09450 A9 1.99225 0.00256 0.00726 0.01809 0.01873 2.01098 A10 1.95402 0.00238 -0.00047 0.01820 0.01413 1.96815 A11 1.96276 0.00043 0.03139 -0.01546 0.01536 1.97812 A12 1.89811 -0.00542 -0.01977 -0.01474 -0.04138 1.85673 A13 1.01768 0.00783 0.04297 0.01299 0.07091 1.08859 A14 1.90768 0.00067 0.00516 0.00247 0.00754 1.91523 A15 1.92412 -0.00132 -0.01497 -0.00689 -0.01116 1.91296 A16 1.73058 0.00218 0.00117 0.01609 -0.01363 1.71695 A17 1.81197 0.00317 -0.00099 0.01570 0.01348 1.82545 A18 2.62837 -0.00092 0.01375 -0.00936 0.02394 2.65231 A19 2.01480 0.00086 -0.00660 0.00294 -0.00659 2.00820 A20 1.90142 0.00084 0.01082 0.00937 0.01884 1.92026 A21 1.89496 0.00099 -0.00478 0.00483 0.00261 1.89757 A22 1.94167 -0.00030 0.01645 -0.02630 -0.01004 1.93163 A23 1.83906 -0.00204 -0.01754 0.01405 -0.00159 1.83747 A24 1.86484 -0.00050 0.00122 -0.00472 -0.00384 1.86100 A25 2.10528 0.00096 -0.01330 0.01993 0.00674 2.11202 A26 2.09732 -0.00051 0.00826 0.00382 0.01008 2.10740 A27 2.00376 0.00028 0.00889 -0.00037 0.00691 2.01067 A28 1.88961 0.00126 -0.00347 0.00885 0.00319 1.89281 A29 2.34816 0.00085 0.00854 0.00169 0.01108 2.35924 A30 2.04532 -0.00211 -0.00506 -0.01092 -0.01499 2.03033 A31 1.89032 0.00077 -0.00375 -0.00019 -0.00022 1.89010 A32 2.16146 0.00327 0.02993 0.00883 0.04703 2.20849 A33 2.23127 -0.00405 -0.02568 -0.00830 -0.04743 2.18384 A34 1.85939 0.00204 0.00309 0.00183 0.00084 1.86023 A35 2.36338 -0.00898 -0.08358 -0.02056 -0.10166 2.26171 A36 2.00863 0.00667 0.06069 0.02145 0.07567 2.08430 A37 1.89369 0.00153 -0.00222 0.01016 0.00903 1.90272 A38 2.33681 0.00124 0.00432 0.00504 0.00834 2.34515 A39 2.05189 -0.00276 -0.00190 -0.01365 -0.01657 2.03532 A40 2.11813 -0.00414 -0.07655 -0.06731 -0.14012 1.97801 A41 2.53889 -0.00621 0.04499 -0.06122 -0.06493 2.47396 A42 1.89022 -0.00554 0.00682 -0.01953 -0.01164 1.87858 D1 -0.04013 0.00212 -0.01721 0.03021 0.01518 -0.02495 D2 2.92371 0.00220 -0.02534 0.03526 0.00675 2.93046 D3 -2.97735 -0.00014 0.01439 -0.02648 -0.00904 -2.98638 D4 -0.01350 -0.00006 0.00625 -0.02144 -0.01746 -0.03097 D5 0.52986 -0.00299 0.04294 -0.07087 -0.02422 0.50565 D6 -3.04399 -0.00095 0.05531 -0.00851 0.04728 -2.99671 D7 -2.82593 -0.00008 0.00873 -0.00717 0.00357 -2.82236 D8 -0.11660 0.00196 0.02109 0.05519 0.07507 -0.04153 D9 -0.50386 0.00286 -0.02385 0.04838 0.01736 -0.48650 D10 3.06995 -0.00125 -0.02182 -0.05501 -0.08607 2.98387 D11 2.82168 0.00259 -0.01435 0.04126 0.02549 2.84717 D12 0.11230 -0.00152 -0.01231 -0.06213 -0.07795 0.03436 D13 0.51260 -0.00521 0.03446 -0.07079 -0.03252 0.48008 D14 2.66851 -0.00218 0.06330 -0.06536 0.00096 2.66947 D15 -1.61783 -0.00137 0.06835 -0.06385 0.00045 -1.61738 D16 2.03608 -0.00061 0.05555 -0.05662 -0.02661 2.00947 D17 -3.04245 -0.00125 0.03170 0.02853 0.06672 -2.97574 D18 -0.88655 0.00178 0.06054 0.03397 0.10020 -0.78634 D19 1.11030 0.00259 0.06559 0.03548 0.09969 1.20999 D20 -1.51898 0.00335 0.05279 0.04271 0.07263 -1.44635 D21 -0.02735 0.00200 -0.00942 0.02098 0.01620 -0.01115 D22 2.17151 0.00295 0.01650 -0.00438 0.01330 2.18481 D23 -2.08686 0.00335 0.02122 -0.00228 0.02054 -2.06632 D24 -2.21394 -0.00075 -0.05273 0.02614 -0.02027 -2.23421 D25 -0.01508 0.00020 -0.02681 0.00078 -0.02317 -0.03825 D26 2.00974 0.00060 -0.02210 0.00289 -0.01593 1.99381 D27 2.08813 -0.00420 -0.04630 0.00973 -0.03445 2.05368 D28 -1.99619 -0.00325 -0.02038 -0.01563 -0.03736 -2.03354 D29 0.02863 -0.00285 -0.01566 -0.01352 -0.03012 -0.00149 D30 -1.06439 -0.00714 -0.05633 0.00189 -0.05463 -1.11903 D31 1.13447 -0.00619 -0.03041 -0.02348 -0.05754 1.07693 D32 -3.12390 -0.00579 -0.02569 -0.02137 -0.05030 3.10899 D33 -1.24469 -0.00132 0.20240 0.00839 0.20349 -1.04120 D34 0.67899 -0.00026 0.19771 0.01945 0.22364 0.90263 D35 -2.48350 -0.00586 0.17887 0.00475 0.18213 -2.30137 D36 -0.47652 0.00011 -0.02672 0.04067 0.00758 -0.46893 D37 3.07551 -0.00162 -0.03870 -0.01919 -0.06093 3.01458 D38 -2.65465 -0.00146 -0.04989 0.04783 -0.00436 -2.65901 D39 0.89737 -0.00319 -0.06187 -0.01203 -0.07287 0.82450 D40 1.61391 0.00042 -0.04987 0.05837 0.00587 1.61979 D41 -1.11725 -0.00131 -0.06185 -0.00148 -0.06264 -1.17989 D42 0.04787 -0.00050 -0.00502 -0.01838 -0.02480 0.02307 D43 -3.07733 0.00030 0.03021 -0.03890 -0.00089 -3.07822 D44 -3.07862 -0.00024 -0.00535 0.01550 0.00663 -3.07199 D45 0.07936 0.00056 0.02988 -0.00502 0.03054 0.10990 D46 -0.02120 0.00011 -0.00048 0.01002 0.01008 -0.01111 D47 3.10830 -0.00007 -0.00008 -0.01704 -0.01441 3.09389 D48 -0.05228 0.00071 0.00716 0.01867 0.02780 -0.02448 D49 2.71617 0.00197 -0.06767 0.03432 -0.02336 2.69281 D50 3.07207 -0.00004 -0.03175 0.04046 0.00545 3.07752 D51 -0.44266 0.00122 -0.10658 0.05611 -0.04571 -0.48837 D52 2.26094 0.00178 -0.22931 -0.06231 -0.27341 1.98753 D53 2.83375 -0.00784 -0.38864 -0.15390 -0.55068 2.28307 D54 -0.86095 0.00268 -0.18592 -0.08710 -0.24632 -1.10728 D55 -0.28813 -0.00695 -0.34525 -0.17870 -0.52359 -0.81173 D56 0.04056 -0.00066 -0.00779 -0.01276 -0.02231 0.01825 D57 3.13655 -0.00033 -0.00287 0.03110 0.02416 -3.12248 D58 -2.81457 0.00200 0.07040 -0.01544 0.06405 -2.75052 D59 0.28142 0.00233 0.07532 0.02843 0.11051 0.39193 D60 -0.01057 0.00041 0.00462 0.00131 0.00673 -0.00385 D61 -3.11510 0.00005 0.00040 -0.03478 -0.03103 3.13706 Item Value Threshold Converged? Maximum Force 0.013232 0.000450 NO RMS Force 0.003627 0.000300 NO Maximum Displacement 0.443217 0.001800 NO RMS Displacement 0.127839 0.001200 NO Predicted change in Energy=-1.163977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323011 0.094281 0.486976 2 6 0 0.293313 1.520261 0.536697 3 6 0 -0.892953 2.165116 0.336816 4 6 0 -1.987892 1.581057 -0.495069 5 6 0 -1.961528 0.055132 -0.519220 6 6 0 -0.853676 -0.572657 0.268645 7 1 0 -0.968133 3.252678 0.517876 8 1 0 -3.029439 1.944584 -0.193127 9 1 0 -2.954263 -0.350543 -0.197774 10 1 0 -0.904057 -1.669297 0.356990 11 1 0 1.242896 -0.427823 0.793076 12 1 0 1.184221 2.052704 0.908941 13 1 0 -1.801361 -0.288060 -1.583847 14 1 0 -1.840144 1.978494 -1.539620 15 6 0 -0.681817 1.899484 3.204414 16 6 0 -1.688578 1.314972 2.286740 17 6 0 -1.571849 -0.060102 2.334369 18 6 0 -0.448605 -0.360449 3.272521 19 1 0 -2.376325 1.860741 1.651406 20 1 0 -2.315575 -0.826022 2.129171 21 8 0 0.060757 0.848607 3.779651 22 8 0 0.084548 -1.384029 3.663325 23 8 0 -0.403140 3.025754 3.577655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427156 0.000000 3 C 2.406133 1.364924 0.000000 4 C 2.918080 2.504423 1.494005 0.000000 5 C 2.496614 2.888923 2.515290 1.526344 0.000000 6 C 1.370061 2.401612 2.738903 2.551115 1.497393 7 H 3.412254 2.143098 1.105090 2.204605 3.505239 8 H 3.889098 3.428320 2.212250 1.143740 2.194721 9 H 3.377465 3.819176 3.295956 2.180214 1.119563 10 H 2.152393 3.411637 3.834482 3.530652 2.204460 11 H 1.101126 2.182308 3.390185 4.016579 3.496241 12 H 2.180633 1.102623 2.157455 3.500856 3.990699 13 H 2.991229 3.486315 3.245340 2.171136 1.129984 14 H 3.512348 3.012093 2.110216 1.127330 2.180658 15 C 3.413636 2.865554 2.887603 3.936165 4.347958 16 C 2.962386 2.651922 2.271116 2.810490 3.087898 17 C 2.650885 3.034469 3.066384 3.297304 2.882378 18 C 2.925993 3.401801 3.897985 4.509277 4.103528 19 H 3.429679 2.912984 2.005289 2.199194 2.853752 20 H 3.241281 3.853222 3.766072 3.576037 2.813496 21 O 3.388141 3.319933 3.807344 4.796527 4.816589 22 O 3.511618 4.272504 4.961613 5.511713 4.873530 23 O 4.321242 3.463955 3.388753 4.602789 5.295050 6 7 8 9 10 6 C 0.000000 7 H 3.835154 0.000000 8 H 3.359119 2.542758 0.000000 9 H 2.163179 4.176130 2.296362 0.000000 10 H 1.101346 4.925020 4.228476 2.500044 0.000000 11 H 2.166015 4.302380 4.985355 4.313224 2.518102 12 H 3.384601 2.495094 4.356739 4.911971 4.303353 13 H 2.100198 4.200992 2.902926 1.803964 2.545549 14 H 3.278919 2.572399 1.796835 2.909678 4.216606 15 C 3.841842 3.021687 4.129969 4.669208 4.570931 16 C 2.886678 2.720777 2.888609 3.247877 3.639405 17 C 2.246264 3.826046 3.539996 2.899512 2.635429 18 C 3.038484 4.573036 4.897407 4.280346 3.228133 19 H 3.186207 2.281531 1.958542 2.939941 4.037853 20 H 2.379685 4.587774 3.684960 2.459405 2.417462 21 O 3.896581 4.180592 5.151062 5.133051 4.357214 22 O 3.614200 5.700968 5.970662 5.021011 3.462740 23 O 4.909286 3.119769 4.720718 5.671109 5.715515 11 12 13 14 15 11 H 0.000000 12 H 2.483925 0.000000 13 H 3.864816 4.539479 0.000000 14 H 4.553786 3.892009 2.267318 0.000000 15 C 3.864638 2.962223 5.382023 4.884037 0.000000 16 C 3.723158 3.270405 4.190928 3.886421 1.482345 17 C 3.230108 3.753893 3.931547 4.385846 2.321446 18 C 3.002227 3.751791 5.041775 5.528447 2.272955 19 H 4.367267 3.642196 3.926168 3.237900 2.298846 20 H 3.821836 4.693037 3.786862 4.642346 3.354653 21 O 3.456350 3.309532 5.790217 5.760617 1.409488 22 O 3.239511 4.539498 5.682484 6.487036 3.402848 23 O 4.731861 3.254009 6.291065 5.417401 1.218793 16 17 18 19 20 16 C 0.000000 17 C 1.380841 0.000000 18 C 2.305717 1.493993 0.000000 19 H 1.083749 2.191634 3.358244 0.000000 20 H 2.236473 1.087138 2.238210 2.729588 0.000000 21 O 2.346583 2.362201 1.406573 3.390164 3.342966 22 O 3.510494 2.502511 1.218481 4.542274 2.902687 23 O 2.499118 3.526209 3.400228 2.993519 4.537808 21 22 23 21 O 0.000000 22 O 2.235791 0.000000 23 O 2.235168 4.437496 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825257 -0.826747 1.347552 2 6 0 0.847031 0.598687 1.414160 3 6 0 1.411610 1.300819 0.388841 4 6 0 2.501196 0.733418 -0.461399 5 6 0 2.451714 -0.789765 -0.546215 6 6 0 1.348907 -1.433107 0.236163 7 1 0 1.306772 2.400177 0.348260 8 1 0 2.532078 1.178063 -1.514716 9 1 0 2.417016 -1.113110 -1.617506 10 1 0 1.232576 -2.516895 0.078580 11 1 0 0.242136 -1.383671 2.097408 12 1 0 0.253991 1.098183 2.198115 13 1 0 3.407666 -1.208411 -0.112909 14 1 0 3.473073 1.054572 0.011028 15 6 0 -1.401367 1.203820 -0.256147 16 6 0 -0.255559 0.625190 -0.997537 17 6 0 -0.393587 -0.748713 -1.005217 18 6 0 -1.630569 -1.057353 -0.226351 19 1 0 0.575419 1.170811 -1.429143 20 1 0 -0.013039 -1.479250 -1.714702 21 8 0 -2.212391 0.147909 0.206398 22 8 0 -2.203089 -2.084909 0.091524 23 8 0 -1.791456 2.332255 -0.011362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2806797 0.8233658 0.6250801 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7101947651 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.007870 0.020538 -0.006634 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.427596536830E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 -0.004136568 -0.002315047 -0.000168002 2 6 -0.000446808 -0.000840292 0.000432767 3 6 0.012583539 0.013274191 -0.031333604 4 6 -0.002570073 -0.003047904 -0.001965051 5 6 0.004082611 -0.000296672 0.001899932 6 6 0.010506736 -0.000828812 -0.024892188 7 1 -0.000601101 -0.000950336 0.001593458 8 1 0.013150134 -0.002845873 -0.000998470 9 1 -0.000172008 -0.000277734 0.001819716 10 1 -0.000618425 -0.000258342 0.001653197 11 1 -0.000925963 -0.000295795 -0.000346111 12 1 -0.000898372 0.000027172 -0.001019243 13 1 -0.001642006 0.000833588 0.001078504 14 1 0.000280853 -0.001342436 0.000081069 15 6 -0.001950254 0.001490065 0.001719575 16 6 -0.005328974 -0.017257193 0.008054147 17 6 -0.007179599 0.010941768 0.024243529 18 6 0.001127516 -0.002408692 -0.000002491 19 1 -0.017545663 0.007756690 0.021139866 20 1 -0.001540939 -0.001503163 -0.006193550 21 8 0.001434722 -0.000189915 0.001736876 22 8 0.001208824 -0.001986342 0.001538865 23 8 0.001181819 0.002321075 -0.000072790 ------------------------------------------------------------------- Cartesian Forces: Max 0.031333604 RMS 0.007945709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026690413 RMS 0.003913534 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= -1.19D-02 DEPred=-1.16D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.04D+00 DXNew= 5.0454D+00 3.1057D+00 Trust test= 1.03D+00 RLast= 1.04D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00508 0.00875 0.00945 0.00988 0.01183 Eigenvalues --- 0.01340 0.01475 0.01696 0.01877 0.02129 Eigenvalues --- 0.02246 0.02331 0.02457 0.02652 0.03088 Eigenvalues --- 0.03431 0.04905 0.05339 0.05985 0.07327 Eigenvalues --- 0.09231 0.09791 0.10540 0.11416 0.12667 Eigenvalues --- 0.14722 0.15135 0.15222 0.15708 0.15948 Eigenvalues --- 0.18071 0.20754 0.22409 0.22903 0.24829 Eigenvalues --- 0.24988 0.25370 0.27884 0.30747 0.31006 Eigenvalues --- 0.31054 0.31127 0.31408 0.31622 0.32414 Eigenvalues --- 0.33413 0.33558 0.33606 0.33691 0.33777 Eigenvalues --- 0.34868 0.37923 0.40833 0.41844 0.43023 Eigenvalues --- 0.50246 0.53231 0.61277 0.69030 0.96945 Eigenvalues --- 0.975131000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.02870252D-02 EMin= 5.07722873D-03 Quartic linear search produced a step of 0.37889. Iteration 1 RMS(Cart)= 0.13987364 RMS(Int)= 0.02027882 Iteration 2 RMS(Cart)= 0.03746542 RMS(Int)= 0.00742361 Iteration 3 RMS(Cart)= 0.00235329 RMS(Int)= 0.00734951 Iteration 4 RMS(Cart)= 0.00018866 RMS(Int)= 0.00734945 Iteration 5 RMS(Cart)= 0.00001185 RMS(Int)= 0.00734945 Iteration 6 RMS(Cart)= 0.00000079 RMS(Int)= 0.00734945 Iteration 1 RMS(Cart)= 0.00283860 RMS(Int)= 0.00051580 Iteration 2 RMS(Cart)= 0.00045969 RMS(Int)= 0.00055198 Iteration 3 RMS(Cart)= 0.00010436 RMS(Int)= 0.00056838 Iteration 4 RMS(Cart)= 0.00002392 RMS(Int)= 0.00057246 Iteration 5 RMS(Cart)= 0.00000547 RMS(Int)= 0.00057341 Iteration 6 RMS(Cart)= 0.00000125 RMS(Int)= 0.00057362 Iteration 7 RMS(Cart)= 0.00000028 RMS(Int)= 0.00057367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69693 0.00066 0.00335 -0.01822 -0.01835 2.67858 R2 2.58904 -0.00538 0.00213 0.00007 0.00226 2.59130 R3 2.08083 -0.00073 0.00159 -0.00091 0.00068 2.08150 R4 2.57933 -0.00056 0.00707 0.00028 0.00408 2.58342 R5 2.08366 -0.00106 0.00181 -0.00179 0.00002 2.08368 R6 2.82326 -0.00289 -0.00209 -0.00234 -0.00327 2.81999 R7 2.08832 -0.00063 -0.00208 -0.00296 -0.00504 2.08328 R8 4.29179 0.02669 0.00000 0.00000 0.00000 4.29179 R9 2.88437 -0.00139 0.00931 -0.01714 -0.00996 2.87441 R10 2.16135 -0.01079 -0.00604 -0.04218 -0.03730 2.12405 R11 2.13034 -0.00051 0.00336 0.00526 0.00862 2.13897 R12 4.15587 0.01519 0.08657 0.15477 0.22465 4.38053 R13 2.82966 -0.00481 -0.00004 -0.00192 0.00156 2.83122 R14 2.11567 0.00078 -0.00358 0.00412 0.00055 2.11621 R15 2.13536 -0.00150 -0.00048 0.00020 -0.00028 2.13508 R16 2.08124 0.00042 -0.00087 0.00325 0.00239 2.08363 R17 4.24482 0.01848 0.00000 0.00000 0.00000 4.24482 R18 3.70111 -0.00164 0.04942 0.01807 0.07131 3.77242 R19 2.80123 0.00262 -0.00818 0.00166 -0.00765 2.79357 R20 2.66355 0.00298 0.00139 0.00395 0.00598 2.66953 R21 2.30318 0.00239 0.00188 0.00122 0.00310 2.30629 R22 2.60941 -0.00301 0.00124 0.02122 0.02718 2.63659 R23 2.04799 -0.00112 0.00252 -0.00729 -0.00558 2.04241 R24 2.82324 0.00363 -0.01330 -0.00091 -0.01388 2.80936 R25 2.05439 0.00328 -0.00313 -0.00139 -0.00451 2.04988 R26 2.65804 0.00222 0.00068 0.00243 0.00466 2.66270 R27 2.30260 0.00269 0.00256 0.00153 0.00409 2.30669 A1 2.06471 0.00089 0.00157 -0.00295 -0.00214 2.06257 A2 2.07312 0.00032 0.00412 0.00185 0.00609 2.07921 A3 2.13055 -0.00108 -0.00397 -0.00059 -0.00424 2.12631 A4 2.07721 0.00066 0.00209 0.00076 -0.00119 2.07602 A5 2.06853 0.00036 -0.00037 0.00106 0.00195 2.07048 A6 2.12178 -0.00093 -0.00221 0.00000 -0.00014 2.12164 A7 2.13389 -0.00256 -0.00217 -0.01229 -0.00863 2.12526 A8 2.09450 0.00098 0.00714 -0.00173 0.00323 2.09772 A9 2.01098 0.00172 0.00710 0.00971 0.01184 2.02282 A10 1.96815 0.00114 0.00535 0.00729 0.00856 1.97671 A11 1.97812 -0.00040 0.00582 0.00976 0.00576 1.98388 A12 1.85673 -0.00344 -0.01568 -0.00359 -0.02283 1.83390 A13 1.08859 0.00718 0.02687 0.06927 0.10768 1.19627 A14 1.91523 0.00127 0.00286 0.01409 0.02804 1.94326 A15 1.91296 -0.00088 -0.00423 -0.02274 -0.01838 1.89458 A16 1.71695 0.00067 -0.00516 0.01396 -0.02127 1.69569 A17 1.82545 0.00217 0.00511 -0.00833 -0.00670 1.81875 A18 2.65231 -0.00003 0.00907 0.00474 0.02902 2.68134 A19 2.00820 0.00113 -0.00250 -0.00916 -0.01411 1.99409 A20 1.92026 -0.00088 0.00714 0.00837 0.01485 1.93511 A21 1.89757 -0.00004 0.00099 -0.01425 -0.01124 1.88633 A22 1.93163 0.00079 -0.00380 0.01600 0.01151 1.94314 A23 1.83747 -0.00141 -0.00060 -0.00257 -0.00096 1.83651 A24 1.86100 0.00032 -0.00146 0.00091 -0.00090 1.86010 A25 2.11202 -0.00070 0.00255 0.00785 0.01194 2.12396 A26 2.10740 0.00008 0.00382 0.00029 0.00169 2.10909 A27 2.01067 0.00073 0.00262 0.00271 0.00305 2.01372 A28 1.89281 -0.00050 0.00121 0.00128 0.00082 1.89362 A29 2.35924 0.00021 0.00420 0.00522 0.01016 2.36940 A30 2.03033 0.00030 -0.00568 -0.00613 -0.01101 2.01932 A31 1.89010 0.00029 -0.00008 -0.00603 -0.00375 1.88634 A32 2.20849 0.00011 0.01782 -0.00366 0.02161 2.23010 A33 2.18384 -0.00034 -0.01797 0.01346 -0.01809 2.16575 A34 1.86023 0.00176 0.00032 0.00198 -0.00036 1.85988 A35 2.26171 -0.00237 -0.03852 -0.01078 -0.04847 2.21324 A36 2.08430 0.00141 0.02867 0.02425 0.05369 2.13799 A37 1.90272 -0.00166 0.00342 -0.00189 0.00200 1.90472 A38 2.34515 0.00146 0.00316 0.00834 0.01111 2.35626 A39 2.03532 0.00020 -0.00628 -0.00644 -0.01311 2.02221 A40 1.97801 -0.00255 -0.05309 -0.09995 -0.15336 1.82465 A41 2.47396 -0.00582 -0.02460 -0.07476 -0.14393 2.33003 A42 1.87858 0.00011 -0.00441 0.00409 0.00103 1.87961 D1 -0.02495 0.00065 0.00575 -0.01203 -0.00497 -0.02992 D2 2.93046 0.00109 0.00256 -0.00135 -0.00130 2.92916 D3 -2.98638 0.00001 -0.00342 -0.00177 -0.00281 -2.98919 D4 -0.03097 0.00044 -0.00662 0.00890 0.00086 -0.03011 D5 0.50565 -0.00078 -0.00918 0.00602 -0.00028 0.50537 D6 -2.99671 -0.00025 0.01791 0.04211 0.06058 -2.93613 D7 -2.82236 0.00005 0.00135 -0.00434 -0.00138 -2.82373 D8 -0.04153 0.00058 0.02844 0.03175 0.05948 0.01795 D9 -0.48650 0.00113 0.00658 -0.01233 -0.01096 -0.49746 D10 2.98387 0.00029 -0.03261 0.00160 -0.03745 2.94642 D11 2.84717 0.00054 0.00966 -0.02346 -0.01497 2.83220 D12 0.03436 -0.00030 -0.02953 -0.00953 -0.04146 -0.00710 D13 0.48008 -0.00204 -0.01232 0.04822 0.03940 0.51948 D14 2.66947 0.00031 0.00037 0.08151 0.09063 2.76011 D15 -1.61738 0.00064 0.00017 0.07434 0.07178 -1.54560 D16 2.00947 0.00133 -0.01008 0.09179 0.05755 2.06702 D17 -2.97574 -0.00131 0.02528 0.03315 0.06352 -2.91222 D18 -0.78634 0.00103 0.03797 0.06643 0.11475 -0.67159 D19 1.20999 0.00136 0.03777 0.05926 0.09590 1.30589 D20 -1.44635 0.00205 0.02752 0.07671 0.08167 -1.36468 D21 -0.01115 0.00097 0.00614 -0.05560 -0.04676 -0.05791 D22 2.18481 0.00220 0.00504 -0.03409 -0.02987 2.15494 D23 -2.06632 0.00207 0.00778 -0.03650 -0.02921 -2.09553 D24 -2.23421 -0.00040 -0.00768 -0.08552 -0.08514 -2.31934 D25 -0.03825 0.00083 -0.00878 -0.06400 -0.06824 -0.10649 D26 1.99381 0.00071 -0.00604 -0.06642 -0.06759 1.92622 D27 2.05368 -0.00321 -0.01305 -0.07071 -0.08205 1.97163 D28 -2.03354 -0.00198 -0.01415 -0.04920 -0.06515 -2.09870 D29 -0.00149 -0.00211 -0.01141 -0.05161 -0.06450 -0.06599 D30 -1.11903 -0.00703 -0.02070 -0.13598 -0.15493 -1.27396 D31 1.07693 -0.00580 -0.02180 -0.11446 -0.13803 0.93890 D32 3.10899 -0.00593 -0.01906 -0.11688 -0.13738 2.97161 D33 -1.04120 0.00090 0.07710 0.16976 0.24939 -0.79181 D34 0.90263 0.00152 0.08473 0.16771 0.26426 1.16689 D35 -2.30137 -0.00618 0.06901 0.03564 0.10324 -2.19813 D36 -0.46893 -0.00030 0.00287 0.03141 0.02960 -0.43933 D37 3.01458 -0.00070 -0.02308 -0.00225 -0.02775 2.98683 D38 -2.65901 -0.00068 -0.00165 0.01381 0.01099 -2.64802 D39 0.82450 -0.00107 -0.02761 -0.01984 -0.04636 0.77814 D40 1.61979 -0.00067 0.00223 0.00653 0.00705 1.62684 D41 -1.17989 -0.00106 -0.02373 -0.02712 -0.05030 -1.23018 D42 0.02307 0.00001 -0.00940 0.01697 0.00557 0.02864 D43 -3.07822 -0.00142 -0.00034 -0.08343 -0.08151 3.12346 D44 -3.07199 -0.00006 0.00251 0.00635 0.00713 -3.06486 D45 0.10990 -0.00149 0.01157 -0.09405 -0.07995 0.02995 D46 -0.01111 0.00009 0.00382 -0.00514 -0.00032 -0.01143 D47 3.09389 0.00015 -0.00546 0.00351 -0.00095 3.09293 D48 -0.02448 -0.00011 0.01053 -0.02102 -0.00840 -0.03288 D49 2.69281 0.00258 -0.00885 0.02622 0.02007 2.71288 D50 3.07752 0.00131 0.00206 0.07712 0.07583 -3.12984 D51 -0.48837 0.00399 -0.01732 0.12436 0.10430 -0.38407 D52 1.98753 0.00570 -0.10359 0.16841 0.05498 2.04250 D53 2.28307 -0.00115 -0.20865 -0.02165 -0.21093 2.07214 D54 -1.10728 0.00403 -0.09333 0.05236 -0.04551 -1.15279 D55 -0.81173 -0.00283 -0.19839 -0.13769 -0.31142 -1.12315 D56 0.01825 0.00015 -0.00845 0.01846 0.00845 0.02670 D57 -3.12248 0.00017 0.00915 0.00101 0.00946 -3.11302 D58 -2.75052 -0.00110 0.02427 -0.01361 0.01035 -2.74017 D59 0.39193 -0.00107 0.04187 -0.03106 0.01137 0.40330 D60 -0.00385 -0.00011 0.00255 -0.00783 -0.00502 -0.00887 D61 3.13706 -0.00013 -0.01176 0.00613 -0.00581 3.13125 Item Value Threshold Converged? Maximum Force 0.009870 0.000450 NO RMS Force 0.002449 0.000300 NO Maximum Displacement 0.697778 0.001800 NO RMS Displacement 0.167301 0.001200 NO Predicted change in Energy=-8.034640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300109 -0.052016 0.419320 2 6 0 0.344159 1.359524 0.540833 3 6 0 -0.813212 2.072557 0.395931 4 6 0 -1.936061 1.583097 -0.456432 5 6 0 -2.016705 0.065973 -0.530514 6 6 0 -0.915902 -0.645022 0.195689 7 1 0 -0.843364 3.141210 0.665012 8 1 0 -2.931771 2.033276 -0.193227 9 1 0 -3.023377 -0.296699 -0.200138 10 1 0 -1.037073 -1.737318 0.284878 11 1 0 1.194784 -0.640563 0.677072 12 1 0 1.267555 1.828689 0.919021 13 1 0 -1.903482 -0.238735 -1.612579 14 1 0 -1.715443 1.983001 -1.492089 15 6 0 -0.881387 2.012321 3.296339 16 6 0 -1.777254 1.353349 2.322413 17 6 0 -1.449445 -0.002180 2.280824 18 6 0 -0.301838 -0.189287 3.207167 19 1 0 -2.584543 1.798910 1.758601 20 1 0 -2.098916 -0.819135 1.985099 21 8 0 0.011401 1.045343 3.809632 22 8 0 0.393562 -1.135734 3.539783 23 8 0 -0.772388 3.134325 3.763978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417445 0.000000 3 C 2.398717 1.367085 0.000000 4 C 2.905339 2.498785 1.492275 0.000000 5 C 2.506738 2.897367 2.516559 1.521071 0.000000 6 C 1.371259 2.392714 2.726881 2.535844 1.498216 7 H 3.400675 2.144770 1.102422 2.208923 3.501870 8 H 3.894703 3.424106 2.199305 1.124000 2.195766 9 H 3.389566 3.825233 3.294465 2.186681 1.119852 10 H 2.155545 3.400551 3.818061 3.518932 2.208258 11 H 1.101484 2.177721 3.387050 4.003959 3.503016 12 H 2.173178 1.102634 2.159326 3.495046 3.999335 13 H 3.003214 3.499072 3.250365 2.157964 1.129837 14 H 3.443433 2.960313 2.094436 1.131893 2.165729 15 C 3.732915 3.085599 2.901834 3.921717 4.440948 16 C 3.148373 2.770282 2.271116 2.792845 3.139087 17 C 2.555116 2.845843 2.874395 3.200386 2.868806 18 C 2.855394 3.150470 3.644240 4.385658 4.120217 19 H 3.679785 3.202079 2.251524 2.318076 2.926697 20 H 2.965714 3.577859 3.541238 3.429040 2.668048 21 O 3.575159 3.300680 3.659031 4.720286 4.889708 22 O 3.304612 3.901596 4.651154 5.365531 4.880656 23 O 4.742336 3.845160 3.531679 4.644599 5.422708 6 7 8 9 10 6 C 0.000000 7 H 3.815899 0.000000 8 H 3.374651 2.515062 0.000000 9 H 2.172432 4.161750 2.331785 0.000000 10 H 1.102609 4.897149 4.246863 2.501205 0.000000 11 H 2.164889 4.296045 4.993525 4.322109 2.517514 12 H 3.377861 2.498642 4.348941 4.917508 4.293001 13 H 2.100051 4.211330 2.869490 1.803473 2.568416 14 H 3.224029 2.599049 1.780176 2.928628 4.178346 15 C 4.083711 2.863514 4.047417 4.705852 4.811749 16 C 3.042758 2.610666 2.850203 3.261709 3.775135 17 C 2.246264 3.585957 3.530057 2.952825 2.676668 18 C 3.107052 4.224691 4.839320 4.362114 3.387734 19 H 3.346620 2.455486 1.996279 2.901863 4.131759 20 H 2.152168 4.359286 3.684427 2.429573 2.204840 21 O 4.096073 3.874522 5.065685 5.204729 4.611549 22 O 3.624701 5.299674 5.919107 5.134828 3.605971 23 O 5.199687 3.099786 4.640551 5.705531 5.992253 11 12 13 14 15 11 H 0.000000 12 H 2.482144 0.000000 13 H 3.873399 4.553978 0.000000 14 H 4.478590 3.838690 2.232932 0.000000 15 C 4.267181 3.209877 5.496308 4.860612 0.000000 16 C 3.939016 3.386196 4.246744 3.866615 1.478294 17 C 3.157768 3.548052 3.926919 4.271600 2.326409 18 C 2.974039 3.430864 5.079140 5.366575 2.278356 19 H 4.626451 3.942643 3.997587 3.369898 2.304543 20 H 3.548420 4.413686 3.649431 4.482171 3.349458 21 O 3.749081 3.247643 5.892029 5.654153 1.412653 22 O 3.013679 4.052167 5.712079 6.284436 3.405144 23 O 5.258187 3.736285 6.447036 5.462704 1.220434 16 17 18 19 20 16 C 0.000000 17 C 1.395224 0.000000 18 C 2.310708 1.486648 0.000000 19 H 1.080797 2.192051 3.355892 0.000000 20 H 2.221921 1.084749 2.262664 2.672320 0.000000 21 O 2.346482 2.359795 1.409039 3.393157 3.355389 22 O 3.519938 2.503317 1.220646 4.544650 2.954611 23 O 2.501947 3.534942 3.402624 3.014759 4.533644 21 22 23 21 O 0.000000 22 O 2.230686 0.000000 23 O 2.231649 4.432054 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 1.075373 -1.089797 1.126754 2 6 0 0.770009 0.238335 1.516585 3 6 0 1.119053 1.268013 0.687819 4 6 0 2.287896 1.172181 -0.234951 5 6 0 2.570609 -0.247984 -0.700636 6 6 0 1.679322 -1.285209 -0.088734 7 1 0 0.734750 2.284336 0.874188 8 1 0 2.237306 1.884765 -1.102730 9 1 0 2.560804 -0.310679 -1.818688 10 1 0 1.762745 -2.295435 -0.522589 11 1 0 0.670695 -1.927982 1.715777 12 1 0 0.109485 0.395305 2.385418 13 1 0 3.615776 -0.523371 -0.371514 14 1 0 3.172137 1.535112 0.371332 15 6 0 -1.633109 1.099776 -0.216581 16 6 0 -0.385367 0.780467 -0.942208 17 6 0 -0.259970 -0.608001 -0.997710 18 6 0 -1.420954 -1.168316 -0.257247 19 1 0 0.307731 1.470169 -1.402695 20 1 0 0.294340 -1.181651 -1.732793 21 8 0 -2.234393 -0.110429 0.195063 22 8 0 -1.800642 -2.292298 0.029943 23 8 0 -2.250331 2.116808 0.055712 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2846092 0.8139525 0.6194763 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.1873896879 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994323 -0.075013 -0.000988 -0.075452 Ang= -12.22 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) = -0.442509623999E-01 A.U. after 14 cycles NFock= 13 Conv=0.10D-07 -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 -0.004609954 -0.008235833 -0.000527676 2 6 0.000412657 0.011056508 -0.001985020 3 6 0.009103394 0.012385174 -0.019432384 4 6 0.007167199 0.000733147 -0.006989091 5 6 0.007050952 -0.003145787 0.001664665 6 6 0.008510093 -0.000982284 -0.026139779 7 1 -0.000417341 0.000553183 -0.000531969 8 1 0.003079768 -0.001668998 0.003449205 9 1 0.000755522 0.000069664 0.002441925 10 1 0.000458450 0.000097023 -0.000405837 11 1 -0.000885155 -0.000365671 0.000069131 12 1 -0.001014163 0.000278605 -0.000829008 13 1 -0.001961634 -0.000369994 0.000787483 14 1 -0.000621849 -0.001103467 0.000265879 15 6 0.001338054 0.003228695 0.003641070 16 6 0.005472706 -0.031513195 -0.000642765 17 6 -0.021201740 0.021402647 0.029983369 18 6 0.006701793 -0.003878109 0.003912624 19 1 -0.011876791 0.008061521 0.012246336 20 1 -0.004327614 -0.005239004 0.002642833 21 8 -0.001293878 -0.000598747 -0.001022526 22 8 -0.001377523 -0.000072062 -0.000147378 23 8 -0.000462947 -0.000693016 -0.002451086 ------------------------------------------------------------------- Cartesian Forces: Max 0.031513195 RMS 0.008632523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026932655 RMS 0.005827207 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -1.49D-03 DEPred=-8.03D-03 R= 1.86D-01 Trust test= 1.86D-01 RLast= 7.82D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00741 0.00939 0.00962 0.01075 0.01177 Eigenvalues --- 0.01361 0.01471 0.01668 0.01857 0.02000 Eigenvalues --- 0.02154 0.02339 0.02430 0.02619 0.03165 Eigenvalues --- 0.03907 0.04693 0.04970 0.06336 0.06933 Eigenvalues --- 0.09638 0.09913 0.10428 0.11252 0.13929 Eigenvalues --- 0.15205 0.15403 0.15719 0.15903 0.17858 Eigenvalues --- 0.18159 0.20892 0.22353 0.23607 0.24821 Eigenvalues --- 0.24979 0.25401 0.27911 0.30894 0.30985 Eigenvalues --- 0.31057 0.31169 0.31408 0.31614 0.32026 Eigenvalues --- 0.33541 0.33579 0.33684 0.33691 0.34600 Eigenvalues --- 0.34835 0.38441 0.40877 0.41624 0.43029 Eigenvalues --- 0.50594 0.55442 0.60903 0.68534 0.96946 Eigenvalues --- 0.976571000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-8.95583432D-03 EMin= 7.40838542D-03 Quartic linear search produced a step of -0.42254. Iteration 1 RMS(Cart)= 0.15889016 RMS(Int)= 0.00891450 Iteration 2 RMS(Cart)= 0.01948843 RMS(Int)= 0.00247517 Iteration 3 RMS(Cart)= 0.00018448 RMS(Int)= 0.00247422 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00247422 Iteration 1 RMS(Cart)= 0.00009399 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00001882 RMS(Int)= 0.00002203 Iteration 3 RMS(Cart)= 0.00000436 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00002297 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67858 0.00635 0.00775 -0.00482 0.00301 2.68159 R2 2.59130 -0.00381 -0.00096 -0.01042 -0.01117 2.58013 R3 2.08150 -0.00051 -0.00029 -0.00142 -0.00170 2.07980 R4 2.58342 -0.00549 -0.00173 0.00593 0.00407 2.58748 R5 2.08368 -0.00102 -0.00001 -0.00234 -0.00235 2.08133 R6 2.81999 -0.00163 0.00138 0.00529 0.00660 2.82659 R7 2.08328 0.00042 0.00213 -0.00483 -0.00269 2.08058 R8 4.29179 0.02452 0.00000 0.00000 0.00000 4.29179 R9 2.87441 -0.00123 0.00421 -0.00337 0.00063 2.87504 R10 2.12405 -0.00158 0.01576 -0.04051 -0.02399 2.10007 R11 2.13897 -0.00075 -0.00364 0.00886 0.00522 2.14418 R12 4.38053 0.00414 -0.09493 0.18632 0.09064 4.47117 R13 2.83122 -0.00333 -0.00066 -0.01517 -0.01578 2.81544 R14 2.11621 0.00002 -0.00023 0.00359 0.00336 2.11957 R15 2.13508 -0.00085 0.00012 -0.00429 -0.00417 2.13091 R16 2.08363 -0.00018 -0.00101 0.00155 0.00054 2.08417 R17 4.24482 0.02618 0.00000 0.00000 0.00000 4.24482 R18 3.77242 0.00041 -0.03013 0.04792 0.01814 3.79056 R19 2.79357 0.00138 0.00323 -0.00100 0.00217 2.79574 R20 2.66953 0.00114 -0.00253 0.01322 0.01072 2.68025 R21 2.30629 -0.00162 -0.00131 0.00510 0.00379 2.31008 R22 2.63659 -0.00972 -0.01148 0.01434 0.00293 2.63952 R23 2.04241 0.00335 0.00236 0.01560 0.01806 2.06047 R24 2.80936 0.00537 0.00586 0.00055 0.00644 2.81579 R25 2.04988 0.00582 0.00191 0.00605 0.00796 2.05784 R26 2.66270 0.00053 -0.00197 0.01106 0.00917 2.67187 R27 2.30669 -0.00077 -0.00173 0.00638 0.00465 2.31134 A1 2.06257 0.00073 0.00090 0.00728 0.00797 2.07054 A2 2.07921 0.00029 -0.00257 0.00614 0.00353 2.08274 A3 2.12631 -0.00099 0.00179 -0.00949 -0.00775 2.11856 A4 2.07602 -0.00315 0.00050 0.00257 0.00255 2.07857 A5 2.07048 0.00232 -0.00082 0.00000 -0.00068 2.06980 A6 2.12164 0.00070 0.00006 -0.00462 -0.00432 2.11732 A7 2.12526 -0.00008 0.00365 -0.01641 -0.01319 2.11207 A8 2.09772 0.00049 -0.00136 0.01080 0.00948 2.10721 A9 2.02282 -0.00067 -0.00500 0.01843 0.01326 2.03608 A10 1.97671 0.00342 -0.00362 0.02031 0.01715 1.99386 A11 1.98388 -0.00112 -0.00244 -0.00772 -0.00552 1.97836 A12 1.83390 -0.00662 0.00965 -0.00732 0.00200 1.83591 A13 1.19627 -0.00026 -0.04550 0.02928 -0.01788 1.17839 A14 1.94326 -0.00297 -0.01185 -0.01746 -0.03528 1.90798 A15 1.89458 0.00250 0.00776 -0.02679 -0.01856 1.87602 A16 1.69569 0.00070 0.00899 0.02218 0.03389 1.72958 A17 1.81875 0.00496 0.00283 0.03989 0.04412 1.86287 A18 2.68134 -0.00209 -0.01226 -0.00131 -0.01390 2.66744 A19 1.99409 -0.00358 0.00596 -0.01156 -0.00625 1.98785 A20 1.93511 0.00083 -0.00628 0.00222 -0.00406 1.93105 A21 1.88633 0.00153 0.00475 0.00472 0.00963 1.89596 A22 1.94314 0.00141 -0.00486 -0.00653 -0.01124 1.93189 A23 1.83651 0.00049 0.00040 0.02151 0.02211 1.85862 A24 1.86010 -0.00049 0.00038 -0.00887 -0.00851 1.85159 A25 2.12396 0.00202 -0.00504 0.01482 0.00957 2.13353 A26 2.10909 -0.00121 -0.00071 -0.00505 -0.00569 2.10340 A27 2.01372 -0.00090 -0.00129 0.00643 0.00524 2.01897 A28 1.89362 -0.00134 -0.00035 -0.00617 -0.00667 1.88695 A29 2.36940 -0.00102 -0.00429 0.00905 0.00469 2.37408 A30 2.01932 0.00238 0.00465 -0.00188 0.00269 2.02201 A31 1.88634 0.00216 0.00159 0.00313 0.00490 1.89125 A32 2.23010 0.00274 -0.00913 0.05041 0.04161 2.27171 A33 2.16575 -0.00517 0.00764 -0.05682 -0.04895 2.11680 A34 1.85988 0.00133 0.00015 0.00255 0.00259 1.86247 A35 2.21324 0.00069 0.02048 -0.04742 -0.02702 2.18622 A36 2.13799 -0.00264 -0.02269 0.05206 0.02954 2.16754 A37 1.90472 -0.00249 -0.00085 -0.00592 -0.00678 1.89794 A38 2.35626 0.00026 -0.00469 0.01221 0.00741 2.36367 A39 2.02221 0.00223 0.00554 -0.00625 -0.00082 2.02139 A40 1.82465 -0.00150 0.06480 -0.14392 -0.08280 1.74185 A41 2.33003 -0.00326 0.06082 -0.17993 -0.11420 2.21584 A42 1.87961 0.00025 -0.00043 0.00631 0.00598 1.88558 D1 -0.02992 0.00123 0.00210 0.04592 0.04809 0.01816 D2 2.92916 0.00053 0.00055 0.03311 0.03344 2.96260 D3 -2.98919 0.00117 0.00119 0.02346 0.02473 -2.96446 D4 -0.03011 0.00047 -0.00036 0.01064 0.01008 -0.02002 D5 0.50537 0.00060 0.00012 -0.04180 -0.04141 0.46396 D6 -2.93613 0.00009 -0.02560 0.02435 -0.00120 -2.93734 D7 -2.82373 0.00081 0.00058 -0.01692 -0.01627 -2.84000 D8 0.01795 0.00030 -0.02513 0.04924 0.02394 0.04189 D9 -0.49746 -0.00099 0.00463 -0.00464 -0.00041 -0.49787 D10 2.94642 0.00016 0.01582 -0.05835 -0.04303 2.90339 D11 2.83220 -0.00043 0.00632 0.00804 0.01423 2.84643 D12 -0.00710 0.00072 0.01752 -0.04567 -0.02839 -0.03550 D13 0.51948 0.00182 -0.01665 -0.02347 -0.03971 0.47977 D14 2.76011 -0.00031 -0.03830 -0.03677 -0.07900 2.68111 D15 -1.54560 0.00114 -0.03033 0.00277 -0.02764 -1.57323 D16 2.06702 0.00114 -0.02432 0.00695 -0.01512 2.05189 D17 -2.91222 0.00090 -0.02684 0.02715 0.00087 -2.91135 D18 -0.67159 -0.00123 -0.04849 0.01385 -0.03842 -0.71001 D19 1.30589 0.00022 -0.04052 0.05339 0.01294 1.31883 D20 -1.36468 0.00022 -0.03451 0.05757 0.02546 -1.33923 D21 -0.05791 -0.00039 0.01976 0.01478 0.03465 -0.02327 D22 2.15494 -0.00067 0.01262 -0.00166 0.01109 2.16603 D23 -2.09553 0.00010 0.01234 -0.00834 0.00422 -2.09131 D24 -2.31934 0.00084 0.03597 0.02337 0.05847 -2.26087 D25 -0.10649 0.00056 0.02883 0.00693 0.03492 -0.07158 D26 1.92622 0.00133 0.02856 0.00025 0.02804 1.95426 D27 1.97163 -0.00496 0.03467 0.00036 0.03499 2.00662 D28 -2.09870 -0.00524 0.02753 -0.01608 0.01143 -2.08726 D29 -0.06599 -0.00447 0.02725 -0.02276 0.00456 -0.06142 D30 -1.27396 -0.00031 0.06546 -0.02572 0.04028 -1.23368 D31 0.93890 -0.00059 0.05832 -0.04216 0.01672 0.95562 D32 2.97161 0.00018 0.05805 -0.04884 0.00985 2.98146 D33 -0.79181 -0.02693 -0.10538 -0.00530 -0.11699 -0.90881 D34 1.16689 -0.02351 -0.11166 0.00752 -0.11108 1.05581 D35 -2.19813 -0.01223 -0.04362 -0.05071 -0.09501 -2.29313 D36 -0.43933 -0.00047 -0.01251 0.01222 -0.00032 -0.43965 D37 2.98683 0.00011 0.01172 -0.04859 -0.03689 2.94994 D38 -2.64802 0.00013 -0.00464 0.02421 0.01952 -2.62850 D39 0.77814 0.00071 0.01959 -0.03659 -0.01705 0.76109 D40 1.62684 -0.00025 -0.00298 0.02580 0.02279 1.64963 D41 -1.23018 0.00033 0.02125 -0.03500 -0.01378 -1.24397 D42 0.02864 0.00259 -0.00235 0.00124 -0.00116 0.02748 D43 3.12346 -0.00396 0.03444 -0.07807 -0.04429 3.07917 D44 -3.06486 0.00182 -0.00301 -0.02687 -0.02968 -3.09455 D45 0.02995 -0.00472 0.03378 -0.10617 -0.07281 -0.04286 D46 -0.01143 -0.00154 0.00013 0.00119 0.00131 -0.01012 D47 3.09293 -0.00103 0.00040 0.02332 0.02344 3.11637 D48 -0.03288 -0.00244 0.00355 -0.00326 0.00040 -0.03248 D49 2.71288 -0.00466 -0.00848 0.03041 0.02214 2.73502 D50 -3.12984 0.00355 -0.03204 0.06896 0.03614 -3.09370 D51 -0.38407 0.00133 -0.04407 0.10263 0.05787 -0.32620 D52 2.04250 -0.01762 -0.02323 -0.05969 -0.07108 1.97143 D53 2.07214 0.00044 0.08913 -0.05265 0.02487 2.09701 D54 -1.15279 -0.02491 0.01923 -0.14863 -0.11725 -1.27004 D55 -1.12315 -0.00685 0.13159 -0.14159 -0.02130 -1.14445 D56 0.02670 0.00150 -0.00357 0.00386 0.00017 0.02686 D57 -3.11302 -0.00056 -0.00400 -0.01998 -0.02396 -3.13698 D58 -2.74017 0.00272 -0.00437 -0.00083 -0.00551 -2.74568 D59 0.40330 0.00066 -0.00480 -0.02467 -0.02964 0.37366 D60 -0.00887 0.00014 0.00212 -0.00313 -0.00090 -0.00977 D61 3.13125 0.00175 0.00245 0.01564 0.01792 -3.13402 Item Value Threshold Converged? Maximum Force 0.025514 0.000450 NO RMS Force 0.004838 0.000300 NO Maximum Displacement 0.754124 0.001800 NO RMS Displacement 0.172185 0.001200 NO Predicted change in Energy=-7.146741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348646 0.092712 0.522629 2 6 0 0.323166 1.510976 0.561980 3 6 0 -0.867499 2.160892 0.375598 4 6 0 -1.954969 1.554522 -0.453286 5 6 0 -1.936066 0.033746 -0.492724 6 6 0 -0.816268 -0.576062 0.277913 7 1 0 -0.968822 3.230136 0.617763 8 1 0 -2.971450 1.902324 -0.169024 9 1 0 -2.921649 -0.382779 -0.156295 10 1 0 -0.878004 -1.666905 0.428359 11 1 0 1.259901 -0.439050 0.835881 12 1 0 1.215625 2.044281 0.925523 13 1 0 -1.805810 -0.297266 -1.562775 14 1 0 -1.766091 1.925360 -1.508861 15 6 0 -0.700160 1.925904 3.158780 16 6 0 -1.769089 1.366236 2.302675 17 6 0 -1.641913 -0.024700 2.292860 18 6 0 -0.445928 -0.351448 3.119368 19 1 0 -2.601011 1.862273 1.801945 20 1 0 -2.443587 -0.727737 2.071747 21 8 0 0.093245 0.850298 3.633362 22 8 0 0.130466 -1.378247 3.450200 23 8 0 -0.373323 3.039420 3.542996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419038 0.000000 3 C 2.403746 1.369238 0.000000 4 C 2.897575 2.494506 1.495769 0.000000 5 C 2.500866 2.898058 2.533884 1.521404 0.000000 6 C 1.365346 2.394730 2.739176 2.524020 1.489864 7 H 3.404145 2.151245 1.100996 2.219756 3.519325 8 H 3.843971 3.397354 2.188625 1.111307 2.160644 9 H 3.373701 3.825056 3.312508 2.185362 1.121629 10 H 2.147046 3.399940 3.828175 3.509236 2.204564 11 H 1.100583 2.180618 3.390780 3.996457 3.493270 12 H 2.173153 1.101390 2.157642 3.491940 3.998353 13 H 3.023686 3.509539 3.268067 2.163870 1.127628 14 H 3.457985 2.970706 2.100983 1.134652 2.153980 15 C 3.377851 2.821831 2.798093 3.841808 4.294322 16 C 3.045526 2.725527 2.271116 2.768631 3.101236 17 C 2.666426 3.035750 3.008725 3.183278 2.801681 18 C 2.751670 3.255820 3.744043 4.321317 3.926334 19 H 3.669942 3.195581 2.264665 2.366040 3.008516 20 H 3.296888 3.866026 3.702047 3.438494 2.722855 21 O 3.211827 3.150039 3.640565 4.625127 4.670059 22 O 3.283596 4.089812 4.793185 5.309178 4.670217 23 O 4.280998 3.421651 3.323918 4.547175 5.269087 6 7 8 9 10 6 C 0.000000 7 H 3.824384 0.000000 8 H 3.314658 2.528366 0.000000 9 H 2.158362 4.179217 2.285681 0.000000 10 H 1.102898 4.901544 4.180762 2.483402 0.000000 11 H 2.154200 4.298571 4.939250 4.298016 2.498867 12 H 3.378488 2.504551 4.330101 4.917111 4.289913 13 H 2.108330 4.230586 2.852972 1.797386 2.588697 14 H 3.217427 2.619276 1.802382 2.914148 4.176827 15 C 3.817421 2.868793 4.029094 4.610288 4.516093 16 C 2.963115 2.636945 2.800421 3.230167 3.675192 17 C 2.246264 3.721956 3.397346 2.786450 2.599377 18 C 2.874278 4.399909 4.719245 4.106110 3.026326 19 H 3.384296 2.436674 2.005879 2.996293 4.160599 20 H 2.426728 4.466964 3.495270 2.304714 2.456381 21 O 3.757760 3.985656 4.995724 4.997156 4.189473 22 O 3.406349 5.519813 5.786433 4.828371 3.198728 23 O 4.891694 2.991318 4.671440 5.647138 5.666141 11 12 13 14 15 11 H 0.000000 12 H 2.485343 0.000000 13 H 3.895156 4.561090 0.000000 14 H 4.499431 3.851104 2.223634 0.000000 15 C 3.851066 2.944771 5.334607 4.787806 0.000000 16 C 3.819074 3.356308 4.208359 3.852329 1.479444 17 C 3.273377 3.783624 3.868731 4.274487 2.332717 18 C 2.851639 3.648731 4.875929 5.324209 2.291837 19 H 4.597392 3.920198 4.076432 3.415042 2.336297 20 H 3.914911 4.731569 3.715079 4.507625 3.356038 21 O 3.293844 3.165079 5.650058 5.572733 1.418325 22 O 2.998730 4.389221 5.481570 6.253242 3.419397 23 O 4.700601 3.219661 6.265333 5.357443 1.222441 16 17 18 19 20 16 C 0.000000 17 C 1.396772 0.000000 18 C 2.316934 1.490054 0.000000 19 H 1.090356 2.172908 3.358653 0.000000 20 H 2.212013 1.088960 2.286864 2.608779 0.000000 21 O 2.346319 2.360793 1.413893 3.411334 3.371106 22 O 3.529492 2.512539 1.223109 4.547381 2.991495 23 O 2.507210 3.544148 3.417999 3.062602 4.543351 21 22 23 21 O 0.000000 22 O 2.236369 0.000000 23 O 2.240112 4.447268 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.774680 -0.824566 1.336064 2 6 0 0.728557 0.589440 1.446194 3 6 0 1.261523 1.353144 0.442443 4 6 0 2.389440 0.843690 -0.397548 5 6 0 2.438837 -0.671607 -0.524451 6 6 0 1.370611 -1.376249 0.238484 7 1 0 1.049418 2.431881 0.383031 8 1 0 2.424594 1.298829 -1.410769 9 1 0 2.423738 -0.978745 -1.603103 10 1 0 1.258785 -2.451844 0.021751 11 1 0 0.204708 -1.439736 2.048791 12 1 0 0.104094 1.036531 2.235634 13 1 0 3.421995 -1.035990 -0.109515 14 1 0 3.332817 1.171703 0.140860 15 6 0 -1.437267 1.159386 -0.270517 16 6 0 -0.289620 0.693940 -1.079849 17 6 0 -0.302945 -0.702625 -1.099852 18 6 0 -1.450882 -1.132341 -0.252594 19 1 0 0.435120 1.261668 -1.664069 20 1 0 0.160166 -1.324851 -1.864180 21 8 0 -2.118656 0.018600 0.225430 22 8 0 -1.929779 -2.205453 0.086644 23 8 0 -1.915696 2.241513 0.036842 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568661 0.8711886 0.6562168 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 469.6344386954 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996825 0.063292 0.008130 0.047624 Ang= 9.13 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) = -0.497543757054E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001940449 -0.001941115 -0.003716376 2 6 -0.001083183 0.006434419 0.001514789 3 6 0.004480818 0.001773620 -0.018238072 4 6 0.012734209 -0.000257380 -0.009810902 5 6 0.004326109 -0.001921995 0.001238445 6 6 0.000622633 -0.009259655 -0.014496514 7 1 -0.000219363 0.000772158 -0.001453875 8 1 -0.003399922 0.004757985 0.002725947 9 1 0.000329545 0.000494719 0.001502620 10 1 0.000401117 -0.000324711 -0.001143080 11 1 0.000429716 0.000015956 0.000591988 12 1 0.000050219 0.000600544 -0.000390098 13 1 -0.000572590 -0.000237163 -0.000003018 14 1 -0.002427642 0.000537387 0.002915577 15 6 0.003243329 0.000587111 0.004278919 16 6 -0.007144489 -0.028499679 0.001252803 17 6 -0.005215699 0.023592867 0.021158377 18 6 0.002540879 -0.003160534 0.007566971 19 1 -0.003320163 0.009685252 0.015323158 20 1 0.002933461 -0.004344948 -0.002506375 21 8 -0.004627173 0.000759189 -0.003230317 22 8 -0.003698535 0.005402956 -0.002557293 23 8 -0.002323727 -0.005466982 -0.002523674 ------------------------------------------------------------------- Cartesian Forces: Max 0.028499679 RMS 0.007184486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018654142 RMS 0.003602313 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -5.50D-03 DEPred=-7.15D-03 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D+00 1.1518D+00 Trust test= 7.70D-01 RLast= 3.84D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00783 0.00921 0.00943 0.01019 0.01170 Eigenvalues --- 0.01355 0.01480 0.01652 0.01737 0.02006 Eigenvalues --- 0.02146 0.02343 0.02445 0.02649 0.03168 Eigenvalues --- 0.03992 0.04927 0.05303 0.06258 0.06457 Eigenvalues --- 0.09625 0.10021 0.10553 0.11195 0.14311 Eigenvalues --- 0.15352 0.15470 0.15749 0.15950 0.17056 Eigenvalues --- 0.20786 0.21621 0.22426 0.24706 0.24979 Eigenvalues --- 0.25225 0.26107 0.28952 0.30899 0.31009 Eigenvalues --- 0.31065 0.31249 0.31493 0.31692 0.32484 Eigenvalues --- 0.33409 0.33556 0.33657 0.33694 0.33986 Eigenvalues --- 0.35253 0.36373 0.40730 0.42789 0.43137 Eigenvalues --- 0.50607 0.52946 0.61255 0.68991 0.96947 Eigenvalues --- 0.979261000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-4.30581379D-03 EMin= 7.82533753D-03 Quartic linear search produced a step of -0.14427. Iteration 1 RMS(Cart)= 0.05498784 RMS(Int)= 0.00176978 Iteration 2 RMS(Cart)= 0.00253590 RMS(Int)= 0.00051260 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00051259 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051259 Iteration 1 RMS(Cart)= 0.00014401 RMS(Int)= 0.00002703 Iteration 2 RMS(Cart)= 0.00002350 RMS(Int)= 0.00002894 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00002982 Iteration 4 RMS(Cart)= 0.00000125 RMS(Int)= 0.00003004 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00003009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68159 0.00538 -0.00043 0.01956 0.01919 2.70078 R2 2.58013 0.00361 0.00161 -0.00044 0.00109 2.58122 R3 2.07980 0.00052 0.00025 0.00004 0.00029 2.08009 R4 2.58748 -0.00196 -0.00059 -0.00219 -0.00262 2.58486 R5 2.08133 0.00020 0.00034 -0.00098 -0.00064 2.08069 R6 2.82659 -0.00641 -0.00095 -0.01343 -0.01439 2.81221 R7 2.08058 0.00045 0.00039 0.00221 0.00260 2.08318 R8 4.29179 0.01865 0.00000 0.00000 0.00000 4.29179 R9 2.87504 0.00328 -0.00009 0.01330 0.01338 2.88842 R10 2.10007 0.00454 0.00346 0.01054 0.01352 2.11359 R11 2.14418 -0.00294 -0.00075 -0.00852 -0.00927 2.13491 R12 4.47117 0.00743 -0.01308 0.02222 0.01007 4.48124 R13 2.81544 -0.00215 0.00228 -0.00838 -0.00622 2.80921 R14 2.11957 -0.00002 -0.00048 0.00134 0.00086 2.12043 R15 2.13091 0.00001 0.00060 -0.00179 -0.00119 2.12972 R16 2.08417 0.00014 -0.00008 0.00117 0.00109 2.08527 R17 4.24482 0.01838 0.00000 0.00000 0.00000 4.24482 R18 3.79056 0.00010 -0.00262 -0.00668 -0.00962 3.78094 R19 2.79574 -0.00062 -0.00031 0.00083 0.00069 2.79644 R20 2.68025 -0.00611 -0.00155 -0.00900 -0.01054 2.66970 R21 2.31008 -0.00639 -0.00055 -0.00515 -0.00570 2.30438 R22 2.63952 -0.01204 -0.00042 -0.03023 -0.03078 2.60873 R23 2.06047 -0.00003 -0.00261 -0.00440 -0.00713 2.05335 R24 2.81579 -0.00030 -0.00093 0.00771 0.00668 2.82248 R25 2.05784 0.00115 -0.00115 0.00984 0.00869 2.06653 R26 2.67187 -0.00561 -0.00132 -0.00861 -0.01011 2.66176 R27 2.31134 -0.00697 -0.00067 -0.00536 -0.00603 2.30531 A1 2.07054 0.00016 -0.00115 0.00670 0.00554 2.07608 A2 2.08274 -0.00035 -0.00051 -0.00235 -0.00283 2.07991 A3 2.11856 0.00009 0.00112 -0.00368 -0.00253 2.11603 A4 2.07857 -0.00029 -0.00037 0.00020 0.00005 2.07862 A5 2.06980 0.00067 0.00010 0.00492 0.00493 2.07473 A6 2.11732 -0.00024 0.00062 -0.00303 -0.00257 2.11475 A7 2.11207 0.00091 0.00190 0.00167 0.00347 2.11554 A8 2.10721 0.00029 -0.00137 0.00438 0.00302 2.11023 A9 2.03608 -0.00142 -0.00191 -0.00486 -0.00660 2.02948 A10 1.99386 0.00015 -0.00247 0.00237 -0.00013 1.99373 A11 1.97836 -0.00246 0.00080 -0.03538 -0.03468 1.94368 A12 1.83591 -0.00175 -0.00029 0.00956 0.00942 1.84532 A13 1.17839 0.00333 0.00258 -0.02221 -0.02005 1.15834 A14 1.90798 0.00244 0.00509 0.00467 0.00978 1.91776 A15 1.87602 0.00193 0.00268 0.01539 0.01747 1.89350 A16 1.72958 -0.00224 -0.00489 -0.00654 -0.01018 1.71940 A17 1.86287 -0.00029 -0.00636 0.00692 0.00040 1.86326 A18 2.66744 -0.00008 0.00201 -0.00787 -0.00654 2.66090 A19 1.98785 0.00221 0.00090 0.00916 0.01027 1.99812 A20 1.93105 -0.00101 0.00059 -0.01138 -0.01077 1.92028 A21 1.89596 -0.00028 -0.00139 0.00765 0.00599 1.90194 A22 1.93189 -0.00087 0.00162 -0.01776 -0.01614 1.91576 A23 1.85862 -0.00069 -0.00319 0.01248 0.00900 1.86762 A24 1.85159 0.00057 0.00123 0.00095 0.00228 1.85387 A25 2.13353 -0.00371 -0.00138 -0.00666 -0.00807 2.12546 A26 2.10340 0.00186 0.00082 0.00240 0.00331 2.10671 A27 2.01897 0.00164 -0.00076 0.00587 0.00518 2.02414 A28 1.88695 0.00216 0.00096 0.00441 0.00533 1.89229 A29 2.37408 -0.00209 -0.00068 -0.00892 -0.01003 2.36406 A30 2.02201 -0.00009 -0.00039 0.00384 0.00305 2.02506 A31 1.89125 -0.00174 -0.00071 -0.00198 -0.00353 1.88772 A32 2.27171 -0.01010 -0.00600 -0.03666 -0.04348 2.22823 A33 2.11680 0.01166 0.00706 0.03189 0.03773 2.15453 A34 1.86247 0.00174 -0.00037 0.00622 0.00580 1.86826 A35 2.18622 0.00354 0.00390 0.02166 0.02544 2.21165 A36 2.16754 -0.00515 -0.00426 -0.03518 -0.03966 2.12788 A37 1.89794 -0.00028 0.00098 -0.00378 -0.00328 1.89466 A38 2.36367 -0.00086 -0.00107 -0.00276 -0.00405 2.35962 A39 2.02139 0.00116 0.00012 0.00733 0.00721 2.02860 A40 1.74185 0.00192 0.01195 -0.00844 0.00423 1.74609 A41 2.21584 0.00273 0.01648 -0.01384 0.00403 2.21987 A42 1.88558 -0.00183 -0.00086 -0.00302 -0.00398 1.88161 D1 0.01816 -0.00130 -0.00694 0.00480 -0.00218 0.01599 D2 2.96260 -0.00051 -0.00482 0.01610 0.01148 2.97408 D3 -2.96446 -0.00062 -0.00357 0.00048 -0.00319 -2.96765 D4 -0.02002 0.00016 -0.00145 0.01178 0.01047 -0.00955 D5 0.46396 0.00048 0.00597 -0.02265 -0.01681 0.44714 D6 -2.93734 -0.00024 0.00017 -0.01426 -0.01410 -2.95143 D7 -2.84000 -0.00024 0.00235 -0.01809 -0.01579 -2.85579 D8 0.04189 -0.00097 -0.00345 -0.00970 -0.01307 0.02882 D9 -0.49787 -0.00024 0.00006 0.01265 0.01303 -0.48483 D10 2.90339 0.00095 0.00621 0.00791 0.01451 2.91790 D11 2.84643 -0.00116 -0.00205 0.00009 -0.00183 2.84460 D12 -0.03550 0.00004 0.00410 -0.00465 -0.00036 -0.03585 D13 0.47977 0.00084 0.00573 -0.01549 -0.01005 0.46973 D14 2.68111 0.00223 0.01140 -0.03780 -0.02616 2.65495 D15 -1.57323 -0.00047 0.00399 -0.04182 -0.03771 -1.61094 D16 2.05189 -0.00036 0.00218 -0.03412 -0.03109 2.02081 D17 -2.91135 -0.00008 -0.00013 -0.00966 -0.01016 -2.92151 D18 -0.71001 0.00131 0.00554 -0.03197 -0.02627 -0.73628 D19 1.31883 -0.00139 -0.00187 -0.03599 -0.03782 1.28101 D20 -1.33923 -0.00128 -0.00367 -0.02829 -0.03120 -1.37043 D21 -0.02327 0.00047 -0.00500 0.00257 -0.00261 -0.02588 D22 2.16603 0.00020 -0.00160 -0.02338 -0.02500 2.14104 D23 -2.09131 0.00015 -0.00061 -0.02413 -0.02482 -2.11614 D24 -2.26087 0.00162 -0.00844 0.04474 0.03614 -2.22473 D25 -0.07158 0.00135 -0.00504 0.01880 0.01376 -0.05782 D26 1.95426 0.00130 -0.00405 0.01805 0.01393 1.96819 D27 2.00662 -0.00034 -0.00505 0.02589 0.02077 2.02739 D28 -2.08726 -0.00061 -0.00165 -0.00006 -0.00162 -2.08888 D29 -0.06142 -0.00065 -0.00066 -0.00081 -0.00144 -0.06287 D30 -1.23368 -0.00224 -0.00581 0.02967 0.02368 -1.21000 D31 0.95562 -0.00251 -0.00241 0.00373 0.00130 0.95692 D32 2.98146 -0.00256 -0.00142 0.00298 0.00147 2.98293 D33 -0.90881 0.00013 0.01688 -0.05542 -0.03821 -0.94702 D34 1.05581 0.00115 0.01603 -0.05040 -0.03411 1.02169 D35 -2.29313 -0.00273 0.01371 -0.03811 -0.02423 -2.31737 D36 -0.43965 -0.00040 0.00005 0.01739 0.01764 -0.42201 D37 2.94994 0.00021 0.00532 0.00975 0.01518 2.96513 D38 -2.62850 -0.00005 -0.00282 0.03996 0.03717 -2.59134 D39 0.76109 0.00056 0.00246 0.03232 0.03471 0.79580 D40 1.64963 0.00009 -0.00329 0.04083 0.03768 1.68731 D41 -1.24397 0.00070 0.00199 0.03319 0.03523 -1.20874 D42 0.02748 -0.00122 0.00017 -0.03810 -0.03791 -0.01043 D43 3.07917 -0.00283 0.00639 -0.12425 -0.11576 2.96341 D44 -3.09455 0.00041 0.00428 0.00856 0.01193 -3.08262 D45 -0.04286 -0.00120 0.01050 -0.07759 -0.06592 -0.10878 D46 -0.01012 0.00045 -0.00019 0.00724 0.00711 -0.00301 D47 3.11637 -0.00084 -0.00338 -0.02893 -0.03197 3.08441 D48 -0.03248 0.00151 -0.00006 0.05160 0.05119 0.01871 D49 2.73502 0.00056 -0.00319 0.02337 0.01887 2.75388 D50 -3.09370 0.00421 -0.00521 0.13264 0.12988 -2.96382 D51 -0.32620 0.00325 -0.00835 0.10440 0.09755 -0.22865 D52 1.97143 0.00459 0.01025 0.06949 0.07848 2.04991 D53 2.09701 0.00171 -0.00359 0.09145 0.08853 2.18555 D54 -1.27004 0.00203 0.01692 -0.02829 -0.01295 -1.28298 D55 -1.14445 -0.00084 0.00307 -0.00633 -0.00289 -1.14734 D56 0.02686 -0.00120 -0.00002 -0.04807 -0.04789 -0.02102 D57 -3.13698 0.00058 0.00346 -0.00042 0.00281 -3.13416 D58 -2.74568 -0.00258 0.00079 -0.03542 -0.03434 -2.78002 D59 0.37366 -0.00081 0.00428 0.01223 0.01636 0.39002 D60 -0.00977 0.00051 0.00013 0.02457 0.02418 0.01441 D61 -3.13402 -0.00085 -0.00258 -0.01247 -0.01552 3.13365 Item Value Threshold Converged? Maximum Force 0.012014 0.000450 NO RMS Force 0.002688 0.000300 NO Maximum Displacement 0.313196 0.001800 NO RMS Displacement 0.054620 0.001200 NO Predicted change in Energy=-2.567138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340881 0.100508 0.492097 2 6 0 0.312915 1.528968 0.528275 3 6 0 -0.876602 2.176068 0.335082 4 6 0 -1.963012 1.566121 -0.478728 5 6 0 -1.940566 0.038133 -0.510664 6 6 0 -0.819181 -0.577508 0.246554 7 1 0 -0.980099 3.250109 0.560799 8 1 0 -2.969696 1.924888 -0.148828 9 1 0 -2.918001 -0.368339 -0.138548 10 1 0 -0.873426 -1.670676 0.386916 11 1 0 1.254024 -0.426408 0.808562 12 1 0 1.204814 2.069426 0.881455 13 1 0 -1.843722 -0.304632 -1.579897 14 1 0 -1.809448 1.948755 -1.530552 15 6 0 -0.679670 1.903530 3.177323 16 6 0 -1.708363 1.339125 2.275615 17 6 0 -1.583802 -0.035671 2.287991 18 6 0 -0.474688 -0.366264 3.232123 19 1 0 -2.536046 1.861221 1.803364 20 1 0 -2.355358 -0.764474 2.024517 21 8 0 0.054518 0.836005 3.740535 22 8 0 0.057689 -1.394594 3.615936 23 8 0 -0.383749 3.020593 3.566686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429192 0.000000 3 C 2.411404 1.367849 0.000000 4 C 2.898007 2.489031 1.488156 0.000000 5 C 2.492875 2.894850 2.533391 1.528486 0.000000 6 C 1.365922 2.407955 2.755597 2.535651 1.486573 7 H 3.416094 2.152967 1.102373 2.209650 3.519563 8 H 3.833937 3.375020 2.162939 1.118464 2.179421 9 H 3.352290 3.805686 3.296308 2.184002 1.122082 10 H 2.150046 3.415422 3.847094 3.523264 2.205554 11 H 1.100736 2.188091 3.396561 3.997074 3.487343 12 H 2.185090 1.101052 2.154573 3.484039 3.994691 13 H 3.038058 3.529528 3.279686 2.174056 1.126999 14 H 3.482965 2.986539 2.098204 1.129745 2.169755 15 C 3.391586 2.853591 2.862062 3.889411 4.320974 16 C 2.985717 2.678582 2.271117 2.775388 3.083804 17 C 2.635941 3.023612 3.034103 3.219359 2.822268 18 C 2.896683 3.394557 3.875285 4.440679 4.039900 19 H 3.618873 3.138920 2.238021 2.371370 3.005490 20 H 3.219660 3.823388 3.699689 3.442650 2.691351 21 O 3.342949 3.296298 3.776224 4.733463 4.763365 22 O 3.474752 4.259813 4.938273 5.441998 4.803599 23 O 4.301753 3.455753 3.376299 4.579840 5.286164 6 7 8 9 10 6 C 0.000000 7 H 3.843865 0.000000 8 H 3.323105 2.493648 0.000000 9 H 2.144085 4.163859 2.293833 0.000000 10 H 1.103476 4.925012 4.196362 2.480419 0.000000 11 H 2.153338 4.309231 4.927982 4.278573 2.500407 12 H 3.392037 2.504132 4.302198 4.897010 4.307205 13 H 2.111888 4.238469 2.878635 1.798783 2.583777 14 H 3.243569 2.599056 1.804413 2.921556 4.201559 15 C 3.842450 2.957994 4.038311 4.600709 4.538597 16 C 2.929371 2.668862 2.794997 3.194815 3.650096 17 C 2.246264 3.760851 3.420904 2.789059 2.606140 18 C 3.012793 4.524331 4.785946 4.163077 3.155263 19 H 3.364325 2.427745 2.000790 2.981251 4.152701 20 H 2.357106 4.488951 3.511909 2.269877 2.387271 21 O 3.869014 4.124203 5.045660 5.033249 4.288506 22 O 3.576209 5.655452 5.861525 4.899397 3.371909 23 O 4.915202 3.073055 4.657546 5.624594 5.688473 11 12 13 14 15 11 H 0.000000 12 H 2.497383 0.000000 13 H 3.913515 4.581264 0.000000 14 H 4.527440 3.862397 2.254188 0.000000 15 C 3.844322 2.974863 5.372350 4.841749 0.000000 16 C 3.747677 3.311135 4.193475 3.856005 1.479811 17 C 3.224072 3.766451 3.885931 4.309308 2.317082 18 C 2.977534 3.778750 5.003358 5.461133 2.279690 19 H 4.537346 3.858406 4.076358 3.413298 2.309910 20 H 3.823673 4.691737 3.669472 4.505346 3.354868 21 O 3.410127 3.319465 5.762930 5.700608 1.412745 22 O 3.201555 4.559903 5.639155 6.414868 3.407889 23 O 4.708647 3.261704 6.298886 5.400305 1.219427 16 17 18 19 20 16 C 0.000000 17 C 1.380482 0.000000 18 C 2.311971 1.493590 0.000000 19 H 1.086584 2.177116 3.354436 0.000000 20 H 2.215125 1.093559 2.270199 2.641180 0.000000 21 O 2.346671 2.356649 1.408543 3.393334 3.363592 22 O 3.519747 2.510897 1.219918 4.540178 2.958456 23 O 2.499760 3.523626 3.404556 3.014271 4.537869 21 22 23 21 O 0.000000 22 O 2.234078 0.000000 23 O 2.234888 4.437473 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819138 -0.806896 1.354771 2 6 0 0.834889 0.620509 1.424464 3 6 0 1.380623 1.330943 0.390796 4 6 0 2.453668 0.750990 -0.461751 5 6 0 2.432490 -0.775061 -0.545363 6 6 0 1.367243 -1.421755 0.265151 7 1 0 1.226084 2.419279 0.307924 8 1 0 2.437528 1.188536 -1.490952 9 1 0 2.344841 -1.100022 -1.615777 10 1 0 1.216018 -2.500975 0.091727 11 1 0 0.238308 -1.373960 2.098204 12 1 0 0.256658 1.120534 2.216889 13 1 0 3.418227 -1.176069 -0.174361 14 1 0 3.427959 1.070323 0.012703 15 6 0 -1.405240 1.188389 -0.249546 16 6 0 -0.263263 0.645811 -1.018530 17 6 0 -0.351647 -0.731780 -1.005696 18 6 0 -1.583874 -1.084267 -0.238768 19 1 0 0.442038 1.194923 -1.636343 20 1 0 0.100556 -1.422665 -1.722676 21 8 0 -2.186955 0.106040 0.212292 22 8 0 -2.134715 -2.123746 0.084120 23 8 0 -1.829878 2.302555 0.006027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2713025 0.8376156 0.6341217 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 467.5372496474 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999695 0.010904 -0.006594 0.021158 Ang= 2.83 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) = -0.519247901421E-01 A.U. after 14 cycles NFock= 13 Conv=0.72D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001118610 0.003108918 -0.003357120 2 6 -0.001434453 -0.001370243 0.000692332 3 6 0.011825652 0.002986848 -0.017932930 4 6 0.004936027 -0.004706285 -0.006202703 5 6 -0.000910728 0.002862003 0.001113695 6 6 0.009168464 -0.005201485 -0.015893066 7 1 0.000261221 -0.000065903 -0.000643926 8 1 -0.001508236 0.001141456 -0.000219395 9 1 -0.000643525 0.000640792 0.000421146 10 1 0.000347112 0.000413003 -0.001264255 11 1 0.000228806 0.000734746 0.000288920 12 1 0.000121437 -0.000452933 -0.000039099 13 1 -0.000044188 0.000560825 0.000246979 14 1 -0.001825095 -0.000488903 0.000741416 15 6 -0.001506692 0.001789387 0.006644097 16 6 -0.009459841 -0.013743844 0.006302412 17 6 -0.011987120 0.003990531 0.023990324 18 6 0.004734566 -0.001666975 -0.004278227 19 1 -0.004949631 0.008609911 0.011041902 20 1 0.002786815 -0.001317370 -0.001113684 21 8 -0.000429170 0.000616406 0.000327701 22 8 -0.002033372 0.000288022 0.000575182 23 8 0.001203339 0.001271093 -0.001441697 ------------------------------------------------------------------- Cartesian Forces: Max 0.023990324 RMS 0.005843782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019806699 RMS 0.002971445 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 DE= -2.17D-03 DEPred=-2.57D-03 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 5.0454D+00 9.5327D-01 Trust test= 8.45D-01 RLast= 3.18D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.00917 0.00952 0.00980 0.01141 Eigenvalues --- 0.01361 0.01448 0.01632 0.01788 0.02144 Eigenvalues --- 0.02222 0.02372 0.02460 0.02660 0.03141 Eigenvalues --- 0.04047 0.04915 0.05141 0.06243 0.07931 Eigenvalues --- 0.09716 0.10083 0.10385 0.11466 0.13780 Eigenvalues --- 0.15373 0.15528 0.15769 0.16000 0.17407 Eigenvalues --- 0.20406 0.21366 0.22585 0.24725 0.24898 Eigenvalues --- 0.25045 0.25807 0.29064 0.30701 0.30972 Eigenvalues --- 0.31041 0.31284 0.31561 0.31964 0.32501 Eigenvalues --- 0.33547 0.33620 0.33681 0.33785 0.33972 Eigenvalues --- 0.35193 0.36479 0.40969 0.43023 0.43117 Eigenvalues --- 0.49542 0.52807 0.61819 0.70968 0.96958 Eigenvalues --- 0.976481000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.85680795D-03 EMin= 7.62437666D-03 Quartic linear search produced a step of -0.05965. Iteration 1 RMS(Cart)= 0.02793326 RMS(Int)= 0.00069992 Iteration 2 RMS(Cart)= 0.00151636 RMS(Int)= 0.00031229 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00031229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031229 Iteration 1 RMS(Cart)= 0.00001914 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70078 -0.00444 -0.00114 0.00301 0.00186 2.70264 R2 2.58122 0.00011 -0.00006 -0.00085 -0.00093 2.58029 R3 2.08009 -0.00008 -0.00002 0.00016 0.00014 2.08023 R4 2.58486 -0.00209 0.00016 -0.00278 -0.00261 2.58225 R5 2.08069 -0.00014 0.00004 -0.00074 -0.00070 2.07999 R6 2.81221 0.00101 0.00086 -0.00626 -0.00538 2.80682 R7 2.08318 -0.00022 -0.00016 -0.00029 -0.00045 2.08274 R8 4.29179 0.01916 0.00000 0.00000 0.00000 4.29179 R9 2.88842 -0.00340 -0.00080 -0.00073 -0.00153 2.88689 R10 2.11359 0.00192 -0.00081 0.00783 0.00700 2.12059 R11 2.13491 -0.00110 0.00055 -0.00638 -0.00583 2.12908 R12 4.48124 0.00908 -0.00060 0.11805 0.11754 4.59878 R13 2.80921 0.00247 0.00037 -0.00267 -0.00232 2.80690 R14 2.12043 0.00047 -0.00005 0.00159 0.00154 2.12197 R15 2.12972 -0.00041 0.00007 -0.00298 -0.00291 2.12681 R16 2.08527 -0.00059 -0.00007 -0.00043 -0.00049 2.08478 R17 4.24482 0.01981 0.00000 0.00000 0.00000 4.24482 R18 3.78094 0.00041 0.00057 0.02911 0.02972 3.81066 R19 2.79644 0.00343 -0.00004 0.00603 0.00609 2.80253 R20 2.66970 0.00023 0.00063 -0.00290 -0.00229 2.66741 R21 2.30438 0.00100 0.00034 -0.00173 -0.00139 2.30299 R22 2.60873 0.00218 0.00184 -0.01158 -0.00965 2.59909 R23 2.05335 -0.00058 0.00043 -0.00139 -0.00094 2.05241 R24 2.82248 0.00003 -0.00040 0.00022 -0.00024 2.82224 R25 2.06653 -0.00082 -0.00052 0.00487 0.00436 2.07088 R26 2.66176 0.00132 0.00060 -0.00120 -0.00071 2.66105 R27 2.30531 -0.00095 0.00036 -0.00314 -0.00278 2.30253 A1 2.07608 -0.00040 -0.00033 0.00393 0.00355 2.07963 A2 2.07991 -0.00058 0.00017 -0.00234 -0.00216 2.07775 A3 2.11603 0.00091 0.00015 -0.00077 -0.00060 2.11543 A4 2.07862 0.00042 0.00000 0.00039 0.00033 2.07895 A5 2.07473 -0.00061 -0.00029 0.00246 0.00214 2.07687 A6 2.11475 0.00034 0.00015 0.00002 0.00014 2.11489 A7 2.11554 0.00175 -0.00021 0.00430 0.00410 2.11964 A8 2.11023 -0.00109 -0.00018 0.00131 0.00109 2.11132 A9 2.02948 -0.00081 0.00039 -0.00272 -0.00237 2.02711 A10 1.99373 -0.00167 0.00001 -0.00048 -0.00055 1.99318 A11 1.94368 0.00105 0.00207 -0.02208 -0.02008 1.92360 A12 1.84532 -0.00218 -0.00056 0.00993 0.00953 1.85485 A13 1.15834 0.00468 0.00120 0.00543 0.00690 1.16523 A14 1.91776 0.00145 -0.00058 0.00276 0.00219 1.91995 A15 1.89350 0.00087 -0.00104 0.00215 0.00097 1.89447 A16 1.71940 -0.00004 0.00061 0.00533 0.00576 1.72516 A17 1.86326 0.00047 -0.00002 0.00947 0.00946 1.87272 A18 2.66090 -0.00120 0.00039 -0.01158 -0.01135 2.64955 A19 1.99812 0.00034 -0.00061 0.00635 0.00569 2.00381 A20 1.92028 -0.00090 0.00064 -0.00704 -0.00639 1.91388 A21 1.90194 -0.00023 -0.00036 -0.00243 -0.00281 1.89913 A22 1.91576 0.00152 0.00096 -0.00485 -0.00384 1.91191 A23 1.86762 -0.00111 -0.00054 0.00833 0.00779 1.87542 A24 1.85387 0.00038 -0.00014 -0.00035 -0.00051 1.85336 A25 2.12546 -0.00034 0.00048 -0.00106 -0.00066 2.12480 A26 2.10671 0.00020 -0.00020 -0.00053 -0.00069 2.10601 A27 2.02414 -0.00009 -0.00031 0.00269 0.00242 2.02656 A28 1.89229 -0.00065 -0.00032 0.00033 -0.00046 1.89183 A29 2.36406 -0.00012 0.00060 -0.00159 -0.00220 2.36186 A30 2.02506 0.00088 -0.00018 0.00569 0.00429 2.02935 A31 1.88772 -0.00035 0.00021 -0.00312 -0.00304 1.88468 A32 2.22823 -0.00420 0.00259 -0.02602 -0.02419 2.20404 A33 2.15453 0.00440 -0.00225 0.01757 0.01405 2.16858 A34 1.86826 0.00003 -0.00035 0.00614 0.00573 1.87399 A35 2.21165 0.00226 -0.00152 0.01654 0.01447 2.22613 A36 2.12788 -0.00142 0.00237 -0.00168 -0.00030 2.12758 A37 1.89466 0.00035 0.00020 -0.00305 -0.00337 1.89129 A38 2.35962 -0.00104 0.00024 -0.00116 -0.00182 2.35780 A39 2.02860 0.00073 -0.00043 0.00584 0.00449 2.03309 A40 1.74609 -0.00029 -0.00025 -0.07736 -0.07742 1.66867 A41 2.21987 -0.00102 -0.00024 -0.09258 -0.09284 2.12703 A42 1.88161 0.00067 0.00024 0.00050 0.00118 1.88279 D1 0.01599 -0.00109 0.00013 -0.00331 -0.00315 0.01283 D2 2.97408 -0.00018 -0.00068 0.01403 0.01337 2.98745 D3 -2.96765 -0.00071 0.00019 -0.00899 -0.00878 -2.97643 D4 -0.00955 0.00020 -0.00062 0.00835 0.00774 -0.00181 D5 0.44714 0.00058 0.00100 -0.01977 -0.01876 0.42838 D6 -2.95143 -0.00045 0.00084 -0.01420 -0.01337 -2.96480 D7 -2.85579 0.00005 0.00094 -0.01411 -0.01314 -2.86893 D8 0.02882 -0.00099 0.00078 -0.00853 -0.00775 0.02107 D9 -0.48483 0.00041 -0.00078 0.01547 0.01470 -0.47013 D10 2.91790 0.00121 -0.00087 0.00259 0.00170 2.91960 D11 2.84460 -0.00042 0.00011 -0.00255 -0.00240 2.84220 D12 -0.03585 0.00038 0.00002 -0.01543 -0.01541 -0.05126 D13 0.46973 -0.00044 0.00060 -0.00733 -0.00678 0.46295 D14 2.65495 0.00107 0.00156 -0.02223 -0.02057 2.63438 D15 -1.61094 0.00090 0.00225 -0.01640 -0.01413 -1.62507 D16 2.02081 0.00240 0.00185 0.00169 0.00341 2.02422 D17 -2.92151 -0.00127 0.00061 0.00550 0.00607 -2.91544 D18 -0.73628 0.00024 0.00157 -0.00940 -0.00772 -0.74400 D19 1.28101 0.00007 0.00226 -0.00357 -0.00128 1.27972 D20 -1.37043 0.00157 0.00186 0.01452 0.01626 -1.35417 D21 -0.02588 0.00054 0.00016 -0.01109 -0.01092 -0.03680 D22 2.14104 0.00210 0.00149 -0.01839 -0.01688 2.12415 D23 -2.11614 0.00191 0.00148 -0.02416 -0.02264 -2.13878 D24 -2.22473 -0.00077 -0.00216 0.01666 0.01455 -2.21019 D25 -0.05782 0.00079 -0.00082 0.00936 0.00858 -0.04923 D26 1.96819 0.00060 -0.00083 0.00359 0.00283 1.97102 D27 2.02739 -0.00262 -0.00124 0.00257 0.00140 2.02879 D28 -2.08888 -0.00107 0.00010 -0.00474 -0.00456 -2.09344 D29 -0.06287 -0.00125 0.00009 -0.01051 -0.01032 -0.07318 D30 -1.21000 -0.00461 -0.00141 -0.01931 -0.02093 -1.23093 D31 0.95692 -0.00306 -0.00008 -0.02662 -0.02689 0.93002 D32 2.98293 -0.00324 -0.00009 -0.03239 -0.03265 2.95028 D33 -0.94702 0.00015 0.00228 -0.01606 -0.01387 -0.96089 D34 1.02169 -0.00176 0.00203 -0.01890 -0.01691 1.00478 D35 -2.31737 -0.00538 0.00145 -0.05987 -0.05823 -2.37559 D36 -0.42201 -0.00029 -0.00105 0.02607 0.02499 -0.39702 D37 2.96513 0.00066 -0.00091 0.02116 0.02024 2.98537 D38 -2.59134 -0.00055 -0.00222 0.03454 0.03231 -2.55902 D39 0.79580 0.00039 -0.00207 0.02963 0.02756 0.82336 D40 1.68731 -0.00116 -0.00225 0.03292 0.03067 1.71798 D41 -1.20874 -0.00022 -0.00210 0.02801 0.02592 -1.18282 D42 -0.01043 0.00145 0.00226 0.02276 0.02501 0.01458 D43 2.96341 0.00100 0.00691 -0.05070 -0.04296 2.92045 D44 -3.08262 -0.00077 -0.00071 -0.06349 -0.06440 3.13617 D45 -0.10878 -0.00122 0.00393 -0.13694 -0.13237 -0.24114 D46 -0.00301 -0.00016 -0.00042 -0.00032 -0.00069 -0.00370 D47 3.08441 0.00154 0.00191 0.06671 0.06916 -3.12962 D48 0.01871 -0.00204 -0.00305 -0.03430 -0.03744 -0.01874 D49 2.75388 -0.00028 -0.00113 0.01846 0.01746 2.77134 D50 -2.96382 -0.00063 -0.00775 0.04036 0.03327 -2.93055 D51 -0.22865 0.00113 -0.00582 0.09313 0.08818 -0.14047 D52 2.04991 0.00115 -0.00468 0.05491 0.04993 2.09984 D53 2.18555 0.00074 -0.00528 0.05156 0.04637 2.23192 D54 -1.28298 0.00006 0.00077 -0.03154 -0.03085 -1.31384 D55 -1.14734 -0.00036 0.00017 -0.03489 -0.03442 -1.18176 D56 -0.02102 0.00199 0.00286 0.03491 0.03793 0.01690 D57 -3.13416 0.00008 -0.00017 -0.04216 -0.04231 3.10671 D58 -2.78002 -0.00070 0.00205 -0.01981 -0.01729 -2.79731 D59 0.39002 -0.00260 -0.00098 -0.09688 -0.09752 0.29250 D60 0.01441 -0.00108 -0.00144 -0.02063 -0.02205 -0.00764 D61 3.13365 0.00039 0.00093 0.03981 0.04114 -3.10840 Item Value Threshold Converged? Maximum Force 0.005321 0.000450 NO RMS Force 0.001547 0.000300 NO Maximum Displacement 0.102900 0.001800 NO RMS Displacement 0.028766 0.001200 NO Predicted change in Energy=-1.608287D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352856 0.109265 0.510873 2 6 0 0.316184 1.538666 0.540327 3 6 0 -0.873278 2.177713 0.330493 4 6 0 -1.955135 1.556334 -0.475489 5 6 0 -1.926479 0.028999 -0.490537 6 6 0 -0.798217 -0.580618 0.258891 7 1 0 -0.985955 3.252219 0.548315 8 1 0 -2.957418 1.918047 -0.123558 9 1 0 -2.898904 -0.370953 -0.096423 10 1 0 -0.839097 -1.674929 0.392679 11 1 0 1.269273 -0.408613 0.832997 12 1 0 1.204948 2.088183 0.886206 13 1 0 -1.852038 -0.322097 -1.557239 14 1 0 -1.816293 1.927749 -1.530070 15 6 0 -0.687551 1.896617 3.177121 16 6 0 -1.724037 1.351329 2.267312 17 6 0 -1.616411 -0.019813 2.274271 18 6 0 -0.480944 -0.373385 3.177671 19 1 0 -2.568272 1.896124 1.854933 20 1 0 -2.382664 -0.751289 1.993707 21 8 0 0.050362 0.817414 3.709311 22 8 0 0.022255 -1.413358 3.564793 23 8 0 -0.343774 3.011282 3.530029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430175 0.000000 3 C 2.411311 1.366466 0.000000 4 C 2.897196 2.488189 1.485306 0.000000 5 C 2.490911 2.893322 2.529881 1.527678 0.000000 6 C 1.365431 2.410904 2.760281 2.538569 1.485346 7 H 3.416428 2.152183 1.102137 2.205336 3.514675 8 H 3.825194 3.361717 2.148774 1.122169 2.183119 9 H 3.342657 3.793268 3.283461 2.179179 1.122897 10 H 2.148969 3.418138 3.853295 3.527083 2.205865 11 H 1.100809 2.187677 3.395897 3.996243 3.486557 12 H 2.187019 1.100682 2.153103 3.481838 3.992680 13 H 3.053640 3.544490 3.281853 2.170096 1.125461 14 H 3.489634 2.997564 2.100823 1.126662 2.167492 15 C 3.374308 2.843993 2.866496 3.881252 4.298216 16 C 2.990198 2.679566 2.271116 2.760143 3.065171 17 C 2.646553 3.028258 3.026489 3.187499 2.782569 18 C 2.835486 3.353645 3.842974 4.386642 3.963236 19 H 3.678634 3.189993 2.297002 2.433569 3.065825 20 H 3.228377 3.826224 3.691013 3.406586 2.643563 21 O 3.289830 3.260878 3.757650 4.698997 4.708315 22 O 3.428425 4.236536 4.915126 5.390085 4.724792 23 O 4.245267 3.397420 3.348468 4.556043 5.250135 6 7 8 9 10 6 C 0.000000 7 H 3.848330 0.000000 8 H 3.324416 2.473478 0.000000 9 H 2.140816 4.147581 2.289908 0.000000 10 H 1.103217 4.931792 4.202768 2.486439 0.000000 11 H 2.152602 4.309151 4.918664 4.270707 2.498532 12 H 3.395392 2.503838 4.286474 4.884107 4.310765 13 H 2.115585 4.237829 2.880201 1.797860 2.580384 14 H 3.244806 2.600647 1.811225 2.917434 4.198948 15 C 3.829492 2.972763 4.005900 4.555002 4.531228 16 C 2.936549 2.667039 2.749301 3.151795 3.668189 17 C 2.246264 3.752677 3.362020 2.718138 2.623741 18 C 2.943278 4.507056 4.720349 4.070163 3.094911 19 H 3.437251 2.459669 2.016517 3.009442 4.228552 20 H 2.355671 4.479735 3.455214 2.186276 2.408111 21 O 3.818374 4.122393 4.994899 4.959233 4.242990 22 O 3.506511 5.646524 5.794880 4.798362 3.297371 23 O 4.879406 3.059586 4.623310 5.578472 5.661173 11 12 13 14 15 11 H 0.000000 12 H 2.498191 0.000000 13 H 3.932340 4.596198 0.000000 14 H 4.534688 3.871954 2.250295 0.000000 15 C 3.825985 2.977674 5.356574 4.840731 0.000000 16 C 3.756935 3.321047 4.176593 3.841989 1.483035 17 C 3.248940 3.785556 3.850632 4.278546 2.313142 18 C 2.926088 3.761962 4.929696 5.407513 2.279385 19 H 4.591614 3.900321 4.132362 3.467667 2.298976 20 H 3.847247 4.707453 3.615935 4.462625 3.359358 21 O 3.355900 3.304216 5.714382 5.671716 1.411532 22 O 3.166587 4.564469 5.562287 6.364031 3.407353 23 O 4.644521 3.200070 6.266305 5.380238 1.218689 16 17 18 19 20 16 C 0.000000 17 C 1.375377 0.000000 18 C 2.312720 1.493463 0.000000 19 H 1.086090 2.180068 3.355182 0.000000 20 H 2.220283 1.095863 2.271810 2.657537 0.000000 21 O 2.347961 2.353386 1.408166 3.385200 3.365077 22 O 3.518024 2.508514 1.218448 4.537303 2.947928 23 O 2.501004 3.519101 3.405722 2.999653 4.546900 21 22 23 21 O 0.000000 22 O 2.235626 0.000000 23 O 2.236188 4.439890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.785958 -0.782007 1.368005 2 6 0 0.811371 0.647081 1.417657 3 6 0 1.375008 1.338409 0.382473 4 6 0 2.440088 0.738416 -0.461178 5 6 0 2.400260 -0.787236 -0.529002 6 6 0 1.338856 -1.420248 0.294994 7 1 0 1.231454 2.426563 0.282375 8 1 0 2.403761 1.169797 -1.496482 9 1 0 2.292028 -1.115152 -1.597484 10 1 0 1.189724 -2.503174 0.146275 11 1 0 0.197397 -1.332464 2.117921 12 1 0 0.240180 1.163880 2.203889 13 1 0 3.388908 -1.192182 -0.175084 14 1 0 3.420269 1.051234 -0.002096 15 6 0 -1.411011 1.183505 -0.273958 16 6 0 -0.257398 0.652028 -1.039532 17 6 0 -0.336399 -0.721030 -1.028000 18 6 0 -1.539516 -1.091719 -0.224550 19 1 0 0.397484 1.221160 -1.692838 20 1 0 0.131426 -1.422796 -1.727700 21 8 0 -2.165902 0.092757 0.208567 22 8 0 -2.086605 -2.137629 0.077744 23 8 0 -1.814485 2.293614 0.026160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2655297 0.8538267 0.6441735 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 468.6269303289 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002723 0.001423 -0.001115 Ang= 0.37 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) = -0.536787289433E-01 A.U. after 13 cycles NFock= 12 Conv=0.56D-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 0.001969714 0.003861418 -0.003343080 2 6 -0.000281558 -0.002850785 -0.000417945 3 6 0.011268315 0.003859030 -0.015351751 4 6 0.001821229 -0.004617970 -0.002704664 5 6 -0.003333945 0.002673105 -0.000049712 6 6 0.009706956 -0.003922429 -0.016169106 7 1 0.000578280 0.000283208 -0.000644371 8 1 -0.000545186 -0.000120481 -0.002243745 9 1 -0.000744091 0.000290992 -0.000285145 10 1 0.000016911 0.000391838 -0.000853059 11 1 0.000272699 0.000671131 0.000285758 12 1 0.000236885 -0.000578605 0.000571729 13 1 0.000445031 -0.000055410 -0.000453557 14 1 -0.001749245 0.000320117 -0.000317366 15 6 0.003478609 0.001172200 -0.001709214 16 6 -0.012809265 -0.007885471 0.013046693 17 6 -0.008821787 -0.003121142 0.018277829 18 6 -0.003518043 0.000547497 0.001939273 19 1 -0.003423098 0.007888621 0.007218135 20 1 0.003245809 0.000304005 0.000478882 21 8 0.001119798 0.000810295 0.001297828 22 8 0.001530290 -0.001930673 -0.000449387 23 8 -0.000464311 0.002009509 0.001875977 ------------------------------------------------------------------- Cartesian Forces: Max 0.018277829 RMS 0.005185586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021443795 RMS 0.003059615 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 -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 DE= -1.75D-03 DEPred=-1.61D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 5.0454D+00 9.8458D-01 Trust test= 1.09D+00 RLast= 3.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00828 0.00954 0.00996 0.01120 Eigenvalues --- 0.01308 0.01417 0.01631 0.01748 0.02137 Eigenvalues --- 0.02328 0.02425 0.02593 0.02846 0.03137 Eigenvalues --- 0.04017 0.04926 0.05192 0.06308 0.07762 Eigenvalues --- 0.09723 0.10094 0.10214 0.11632 0.13164 Eigenvalues --- 0.15433 0.15547 0.15808 0.16006 0.17026 Eigenvalues --- 0.18776 0.21200 0.22550 0.24130 0.24752 Eigenvalues --- 0.24980 0.25668 0.28525 0.30714 0.30957 Eigenvalues --- 0.31061 0.31203 0.31573 0.31807 0.32483 Eigenvalues --- 0.33556 0.33635 0.33680 0.33783 0.33938 Eigenvalues --- 0.35157 0.37654 0.40905 0.43042 0.43133 Eigenvalues --- 0.49386 0.53615 0.62522 0.77329 0.96991 Eigenvalues --- 0.996711000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-2.88241803D-03 EMin= 7.42437217D-03 Quartic linear search produced a step of 0.24707. Iteration 1 RMS(Cart)= 0.04022192 RMS(Int)= 0.00160579 Iteration 2 RMS(Cart)= 0.00412133 RMS(Int)= 0.00046705 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00046702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046702 Iteration 1 RMS(Cart)= 0.00004023 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000957 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00000991 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00001000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70264 -0.00563 0.00046 -0.00378 -0.00332 2.69932 R2 2.58029 0.00072 -0.00023 -0.00073 -0.00104 2.57925 R3 2.08023 -0.00001 0.00003 0.00034 0.00037 2.08060 R4 2.58225 -0.00098 -0.00065 -0.00275 -0.00332 2.57893 R5 2.07999 0.00008 -0.00017 -0.00030 -0.00047 2.07952 R6 2.80682 0.00300 -0.00133 0.00256 0.00127 2.80809 R7 2.08274 0.00009 -0.00011 0.00052 0.00041 2.08314 R8 4.29179 0.01885 0.00000 0.00000 0.00000 4.29179 R9 2.88689 -0.00359 -0.00038 -0.00804 -0.00836 2.87854 R10 2.12059 -0.00046 0.00173 0.00680 0.00858 2.12917 R11 2.12908 0.00019 -0.00144 -0.00559 -0.00703 2.12206 R12 4.59878 0.00689 0.02904 0.15500 0.18395 4.78273 R13 2.80690 0.00277 -0.00057 0.00021 -0.00041 2.80649 R14 2.12197 0.00044 0.00038 0.00255 0.00293 2.12490 R15 2.12681 0.00048 -0.00072 -0.00164 -0.00236 2.12446 R16 2.08478 -0.00049 -0.00012 -0.00181 -0.00193 2.08284 R17 4.24482 0.02144 0.00000 0.00000 0.00000 4.24482 R18 3.81066 0.00117 0.00734 0.04822 0.05571 3.86638 R19 2.80253 0.00347 0.00151 0.01348 0.01508 2.81761 R20 2.66741 0.00088 -0.00057 -0.00200 -0.00249 2.66491 R21 2.30299 0.00225 -0.00034 0.00029 -0.00005 2.30293 R22 2.59909 0.00800 -0.00238 0.00044 -0.00205 2.59703 R23 2.05241 0.00203 -0.00023 0.00790 0.00760 2.06001 R24 2.82224 0.00058 -0.00006 0.00288 0.00273 2.82496 R25 2.07088 -0.00260 0.00108 -0.00006 0.00102 2.07190 R26 2.66105 0.00205 -0.00018 0.00247 0.00227 2.66331 R27 2.30253 0.00214 -0.00069 -0.00050 -0.00119 2.30134 A1 2.07963 -0.00044 0.00088 0.00030 0.00106 2.08069 A2 2.07775 -0.00059 -0.00053 -0.00389 -0.00439 2.07336 A3 2.11543 0.00094 -0.00015 0.00173 0.00160 2.11704 A4 2.07895 0.00002 0.00008 -0.00377 -0.00365 2.07530 A5 2.07687 -0.00066 0.00053 0.00115 0.00162 2.07849 A6 2.11489 0.00067 0.00003 0.00389 0.00386 2.11875 A7 2.11964 0.00135 0.00101 0.00295 0.00394 2.12358 A8 2.11132 -0.00115 0.00027 -0.00203 -0.00180 2.10952 A9 2.02711 -0.00034 -0.00059 -0.00329 -0.00387 2.02324 A10 1.99318 -0.00091 -0.00014 -0.00313 -0.00354 1.98965 A11 1.92360 0.00153 -0.00496 -0.01274 -0.01786 1.90574 A12 1.85485 -0.00161 0.00235 0.01990 0.02315 1.87800 A13 1.16523 0.00353 0.00170 0.00707 0.00941 1.17465 A14 1.91995 0.00024 0.00054 -0.00644 -0.00599 1.91396 A15 1.89447 0.00071 0.00024 -0.00060 -0.00112 1.89335 A16 1.72516 0.00029 0.00142 0.01645 0.01784 1.74301 A17 1.87272 0.00001 0.00234 0.00470 0.00709 1.87981 A18 2.64955 -0.00142 -0.00280 -0.02415 -0.02794 2.62161 A19 2.00381 -0.00124 0.00141 0.00010 0.00155 2.00536 A20 1.91388 -0.00040 -0.00158 -0.00460 -0.00615 1.90774 A21 1.89913 0.00064 -0.00069 -0.00165 -0.00243 1.89670 A22 1.91191 0.00188 -0.00095 0.00338 0.00241 1.91432 A23 1.87542 -0.00074 0.00193 0.00442 0.00634 1.88175 A24 1.85336 -0.00008 -0.00013 -0.00166 -0.00181 1.85155 A25 2.12480 0.00106 -0.00016 0.00179 0.00153 2.12633 A26 2.10601 -0.00034 -0.00017 -0.00275 -0.00289 2.10313 A27 2.02656 -0.00095 0.00060 -0.00175 -0.00114 2.02542 A28 1.89183 0.00022 -0.00011 -0.00014 -0.00107 1.89076 A29 2.36186 -0.00016 -0.00054 -0.00335 -0.00520 2.35666 A30 2.02935 -0.00003 0.00106 0.00509 0.00487 2.03422 A31 1.88468 -0.00111 -0.00075 -0.00166 -0.00303 1.88166 A32 2.20404 -0.00470 -0.00598 -0.04333 -0.04950 2.15453 A33 2.16858 0.00577 0.00347 0.03515 0.03706 2.20564 A34 1.87399 -0.00099 0.00142 0.00082 0.00201 1.87600 A35 2.22613 0.00244 0.00358 0.01337 0.01698 2.24311 A36 2.12758 -0.00155 -0.00007 -0.01562 -0.01608 2.11149 A37 1.89129 0.00112 -0.00083 0.00178 0.00030 1.89159 A38 2.35780 -0.00083 -0.00045 -0.00365 -0.00476 2.35304 A39 2.03309 -0.00023 0.00111 0.00499 0.00544 2.03853 A40 1.66867 0.00239 -0.01913 -0.09774 -0.11633 1.55234 A41 2.12703 0.00127 -0.02294 -0.12150 -0.14455 1.98248 A42 1.88279 0.00077 0.00029 0.00050 0.00105 1.88384 D1 0.01283 -0.00069 -0.00078 -0.01523 -0.01604 -0.00321 D2 2.98745 -0.00043 0.00330 -0.00642 -0.00309 2.98436 D3 -2.97643 -0.00010 -0.00217 -0.00183 -0.00404 -2.98047 D4 -0.00181 0.00016 0.00191 0.00698 0.00890 0.00709 D5 0.42838 0.00118 -0.00463 0.00586 0.00120 0.42958 D6 -2.96480 -0.00004 -0.00330 -0.00736 -0.01062 -2.97542 D7 -2.86893 0.00044 -0.00325 -0.00835 -0.01165 -2.88058 D8 0.02107 -0.00078 -0.00191 -0.02157 -0.02347 -0.00240 D9 -0.47013 0.00011 0.00363 0.00236 0.00607 -0.46406 D10 2.91960 0.00086 0.00042 0.01436 0.01489 2.93449 D11 2.84220 -0.00003 -0.00059 -0.00635 -0.00695 2.83525 D12 -0.05126 0.00072 -0.00381 0.00565 0.00188 -0.04938 D13 0.46295 -0.00010 -0.00168 0.01861 0.01686 0.47980 D14 2.63438 0.00075 -0.00508 -0.00248 -0.00748 2.62690 D15 -1.62507 0.00065 -0.00349 0.00762 0.00439 -1.62068 D16 2.02422 0.00224 0.00084 0.04256 0.04350 2.06771 D17 -2.91544 -0.00094 0.00150 0.00728 0.00866 -2.90679 D18 -0.74400 -0.00009 -0.00191 -0.01381 -0.01569 -0.75969 D19 1.27972 -0.00019 -0.00032 -0.00371 -0.00381 1.27591 D20 -1.35417 0.00140 0.00402 0.03124 0.03529 -1.31887 D21 -0.03680 0.00048 -0.00270 -0.02460 -0.02732 -0.06412 D22 2.12415 0.00173 -0.00417 -0.02369 -0.02787 2.09629 D23 -2.13878 0.00178 -0.00559 -0.02914 -0.03473 -2.17351 D24 -2.21019 -0.00106 0.00359 -0.00018 0.00346 -2.20673 D25 -0.04923 0.00019 0.00212 0.00072 0.00291 -0.04633 D26 1.97102 0.00024 0.00070 -0.00473 -0.00395 1.96707 D27 2.02879 -0.00163 0.00035 -0.00187 -0.00105 2.02774 D28 -2.09344 -0.00038 -0.00113 -0.00097 -0.00160 -2.09504 D29 -0.07318 -0.00033 -0.00255 -0.00641 -0.00846 -0.08164 D30 -1.23093 -0.00353 -0.00517 -0.03932 -0.04504 -1.27597 D31 0.93002 -0.00227 -0.00664 -0.03841 -0.04559 0.88443 D32 2.95028 -0.00222 -0.00807 -0.04386 -0.05245 2.89783 D33 -0.96089 0.00067 -0.00343 -0.01586 -0.01981 -0.98070 D34 1.00478 -0.00048 -0.00418 -0.02592 -0.03058 0.97420 D35 -2.37559 -0.00366 -0.01439 -0.09181 -0.10500 -2.48059 D36 -0.39702 -0.00078 0.00617 0.01499 0.02128 -0.37575 D37 2.98537 0.00032 0.00500 0.02781 0.03286 3.01823 D38 -2.55902 -0.00083 0.00798 0.01833 0.02637 -2.53265 D39 0.82336 0.00027 0.00681 0.03114 0.03795 0.86132 D40 1.71798 -0.00130 0.00758 0.01618 0.02383 1.74181 D41 -1.18282 -0.00020 0.00640 0.02899 0.03541 -1.14741 D42 0.01458 -0.00090 0.00618 -0.06277 -0.05661 -0.04203 D43 2.92045 -0.00015 -0.01061 -0.10061 -0.10915 2.81129 D44 3.13617 0.00067 -0.01591 0.04440 0.02758 -3.11943 D45 -0.24114 0.00142 -0.03270 0.00656 -0.02496 -0.26610 D46 -0.00370 0.00049 -0.00017 0.03320 0.03318 0.02948 D47 -3.12962 -0.00074 0.01709 -0.05073 -0.03321 3.12036 D48 -0.01874 0.00090 -0.00925 0.06448 0.05507 0.03633 D49 2.77134 0.00011 0.00431 0.05629 0.06008 2.83142 D50 -2.93055 0.00189 0.00822 0.11437 0.12434 -2.80621 D51 -0.14047 0.00111 0.02179 0.10618 0.12935 -0.01112 D52 2.09984 0.00050 0.01234 0.04524 0.05730 2.15713 D53 2.23192 0.00043 0.01146 0.05227 0.06378 2.29570 D54 -1.31384 0.00017 -0.00762 -0.00555 -0.01346 -1.32729 D55 -1.18176 0.00010 -0.00850 0.00148 -0.00697 -1.18873 D56 0.01690 -0.00060 0.00937 -0.04548 -0.03601 -0.01910 D57 3.10671 0.00076 -0.01045 0.03502 0.02419 3.13091 D58 -2.79731 -0.00084 -0.00427 -0.04469 -0.04828 -2.84559 D59 0.29250 0.00053 -0.02409 0.03581 0.01192 0.30442 D60 -0.00764 0.00002 -0.00545 0.00587 0.00014 -0.00750 D61 -3.10840 -0.00102 0.01016 -0.05734 -0.04738 3.12740 Item Value Threshold Converged? Maximum Force 0.008075 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.163637 0.001800 NO RMS Displacement 0.043517 0.001200 NO Predicted change in Energy=-1.751165D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.389648 0.115165 0.483209 2 6 0 0.341113 1.542256 0.521036 3 6 0 -0.856631 2.166940 0.327090 4 6 0 -1.945913 1.537399 -0.463654 5 6 0 -1.914597 0.014475 -0.458561 6 6 0 -0.760347 -0.584785 0.258519 7 1 0 -0.974432 3.242336 0.538816 8 1 0 -2.940670 1.897420 -0.075952 9 1 0 -2.875040 -0.375643 -0.022966 10 1 0 -0.781080 -1.680192 0.378872 11 1 0 1.317362 -0.392231 0.789988 12 1 0 1.231818 2.099353 0.848514 13 1 0 -1.884855 -0.348480 -1.522157 14 1 0 -1.844144 1.891986 -1.524273 15 6 0 -0.685363 1.900630 3.168564 16 6 0 -1.746895 1.377522 2.261572 17 6 0 -1.641922 0.007451 2.237858 18 6 0 -0.539788 -0.374871 3.172670 19 1 0 -2.607149 1.965637 1.941526 20 1 0 -2.385773 -0.728825 1.911240 21 8 0 0.008180 0.803057 3.719044 22 8 0 -0.044452 -1.428258 3.530580 23 8 0 -0.349661 3.006543 3.555078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428418 0.000000 3 C 2.405695 1.364711 0.000000 4 C 2.893812 2.490005 1.485978 0.000000 5 C 2.491307 2.895160 2.523815 1.523255 0.000000 6 C 1.364882 2.409654 2.754263 2.535896 1.485129 7 H 3.412185 2.149708 1.102353 2.203527 3.506816 8 H 3.818391 3.354494 2.139696 1.126707 2.178233 9 H 3.339954 3.783902 3.265155 2.171915 1.124450 10 H 2.145879 3.415216 3.848222 3.524142 2.204098 11 H 1.101007 2.183492 3.389672 3.993000 3.488529 12 H 2.186253 1.100434 2.153618 3.483612 3.994382 13 H 3.067543 3.564330 3.286989 2.163492 1.124215 14 H 3.489542 3.013461 2.116206 1.122944 2.160036 15 C 3.399216 2.862077 2.859060 3.861855 4.269031 16 C 3.053022 2.723303 2.271117 2.737156 3.047153 17 C 2.686573 3.039002 2.988496 3.119506 2.710179 18 C 2.887419 3.388588 3.828644 4.342444 3.902246 19 H 3.812050 3.299892 2.389819 2.530911 3.169713 20 H 3.233350 3.811349 3.637754 3.312003 2.527935 21 O 3.330066 3.299169 3.756784 4.674687 4.665974 22 O 3.443409 4.246172 4.883383 5.325841 4.635964 23 O 4.282876 3.439000 3.373701 4.566904 5.245074 6 7 8 9 10 6 C 0.000000 7 H 3.843339 0.000000 8 H 3.320696 2.460250 0.000000 9 H 2.143573 4.125249 2.274628 0.000000 10 H 1.102193 4.928919 4.203570 2.499598 0.000000 11 H 2.153232 4.304124 4.911536 4.270527 2.496261 12 H 3.394320 2.503969 4.278442 4.873537 4.307816 13 H 2.119237 4.239155 2.872338 1.796881 2.570153 14 H 3.238419 2.614610 1.816600 2.908404 4.184796 15 C 3.827698 2.966362 3.951366 4.490207 4.540245 16 C 2.972566 2.653699 2.675707 3.092800 3.718464 17 C 2.246264 3.714400 3.257675 2.603586 2.654245 18 C 2.930015 4.495585 4.634769 3.957966 3.093120 19 H 3.570412 2.502663 2.045998 3.067993 4.366747 20 H 2.322551 4.432330 3.339761 2.026146 2.414185 21 O 3.806832 4.126676 4.929030 4.868770 4.236296 22 O 3.454031 5.624052 5.696954 4.663466 3.246437 23 O 4.892198 3.089300 4.596505 5.533455 5.678019 11 12 13 14 15 11 H 0.000000 12 H 2.493739 0.000000 13 H 3.949952 4.617967 0.000000 14 H 4.535258 3.890329 2.240836 0.000000 15 C 3.863385 3.016240 5.338552 4.833794 0.000000 16 C 3.832396 3.374983 4.161096 3.821879 1.491015 17 C 3.318650 3.816375 3.784629 4.212600 2.316322 18 C 3.021006 3.829109 4.883780 5.375989 2.280157 19 H 4.720949 3.993773 4.227759 3.549559 2.281032 20 H 3.883775 4.713273 3.490529 4.354854 3.374358 21 O 3.423746 3.378997 5.690326 5.666502 1.410212 22 O 3.230903 4.611549 5.484811 6.309869 3.409299 23 O 4.687895 3.263367 6.276251 5.410687 1.218660 16 17 18 19 20 16 C 0.000000 17 C 1.374291 0.000000 18 C 2.314755 1.494906 0.000000 19 H 1.090112 2.203172 3.356736 0.000000 20 H 2.228810 1.096401 2.263659 2.703710 0.000000 21 O 2.352556 2.355788 1.409364 3.369140 3.368357 22 O 3.518678 2.506851 1.217818 4.539937 2.931426 23 O 2.505820 3.521302 3.408276 2.963661 4.560804 21 22 23 21 O 0.000000 22 O 2.239879 0.000000 23 O 2.238367 4.445359 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836603 -0.758186 1.404987 2 6 0 0.829384 0.669852 1.437108 3 6 0 1.347957 1.356145 0.377618 4 6 0 2.397410 0.768024 -0.494674 5 6 0 2.366916 -0.753485 -0.560906 6 6 0 1.356941 -1.397438 0.317095 7 1 0 1.188211 2.441957 0.274297 8 1 0 2.298148 1.194733 -1.532717 9 1 0 2.203830 -1.076036 -1.625683 10 1 0 1.234435 -2.486129 0.196377 11 1 0 0.284000 -1.308918 2.181865 12 1 0 0.278849 1.184156 2.239204 13 1 0 3.378422 -1.146865 -0.267708 14 1 0 3.394569 1.086723 -0.088339 15 6 0 -1.436242 1.159318 -0.241835 16 6 0 -0.281240 0.672614 -1.049433 17 6 0 -0.302272 -0.701343 -1.027585 18 6 0 -1.505229 -1.119793 -0.244937 19 1 0 0.266740 1.299693 -1.752879 20 1 0 0.205588 -1.402808 -1.699983 21 8 0 -2.166498 0.039685 0.207437 22 8 0 -1.995887 -2.189371 0.068656 23 8 0 -1.886886 2.254590 0.045275 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525189 0.8578570 0.6492814 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 468.5925312408 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.000906 -0.004352 -0.011164 Ang= -1.38 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) = -0.545209439325E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9988 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 0.002260965 0.003315653 -0.000391518 2 6 0.000885733 -0.003190218 -0.000707858 3 6 0.007378064 0.006954960 -0.015091544 4 6 -0.001225708 -0.002393318 0.002813195 5 6 -0.004458138 0.000445224 -0.002384590 6 6 0.009652128 -0.003544101 -0.017326561 7 1 0.000481728 0.000281848 -0.000527648 8 1 0.000890335 -0.000549480 -0.004185196 9 1 -0.000525927 -0.000278779 -0.001835239 10 1 -0.000438539 -0.000235428 0.000144235 11 1 0.000207373 0.000240577 -0.000210510 12 1 0.000179318 -0.000447104 0.000842343 13 1 0.000822860 -0.000843203 -0.001155359 14 1 -0.000703440 0.001987118 -0.001027255 15 6 -0.005283455 -0.001846647 0.003576143 16 6 -0.007082087 -0.002637968 0.013033446 17 6 -0.010192489 -0.005028816 0.021981374 18 6 0.000670363 0.003551810 -0.005144477 19 1 0.000957770 0.003959542 0.001892737 20 1 0.001327445 0.001358797 0.003700323 21 8 0.002034918 -0.000211121 0.000435808 22 8 0.000618911 -0.002164695 0.002176279 23 8 0.001541874 0.001275351 -0.000608125 ------------------------------------------------------------------- Cartesian Forces: Max 0.021981374 RMS 0.005131094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.023648237 RMS 0.003080869 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 -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -8.42D-04 DEPred=-1.75D-03 R= 4.81D-01 Trust test= 4.81D-01 RLast= 4.28D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00952 0.00994 0.01141 0.01200 Eigenvalues --- 0.01343 0.01444 0.01647 0.01982 0.02138 Eigenvalues --- 0.02333 0.02419 0.02696 0.02863 0.03320 Eigenvalues --- 0.04309 0.04946 0.05597 0.06354 0.07668 Eigenvalues --- 0.09671 0.09905 0.10441 0.11397 0.12823 Eigenvalues --- 0.15422 0.15503 0.15803 0.15964 0.16374 Eigenvalues --- 0.18446 0.21178 0.22724 0.23908 0.24735 Eigenvalues --- 0.24983 0.25708 0.28649 0.30703 0.30946 Eigenvalues --- 0.31065 0.31166 0.31557 0.31830 0.32600 Eigenvalues --- 0.33560 0.33629 0.33685 0.33812 0.34413 Eigenvalues --- 0.35153 0.37071 0.40602 0.43016 0.43247 Eigenvalues --- 0.49247 0.53506 0.61586 0.72210 0.97018 Eigenvalues --- 0.988341000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-1.19825538D-03 EMin= 7.41691039D-03 Quartic linear search produced a step of -0.30718. Iteration 1 RMS(Cart)= 0.04376328 RMS(Int)= 0.00066168 Iteration 2 RMS(Cart)= 0.00100835 RMS(Int)= 0.00013792 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00013792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013792 Iteration 1 RMS(Cart)= 0.00005590 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00001199 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00001208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69932 -0.00410 0.00102 -0.00644 -0.00544 2.69388 R2 2.57925 0.00199 0.00032 0.00144 0.00178 2.58103 R3 2.08060 0.00001 -0.00011 0.00026 0.00014 2.08075 R4 2.57893 0.00045 0.00102 0.00056 0.00154 2.58047 R5 2.07952 0.00017 0.00014 0.00055 0.00070 2.08022 R6 2.80809 0.00162 -0.00039 0.00118 0.00080 2.80889 R7 2.08314 0.00012 -0.00013 0.00016 0.00004 2.08318 R8 4.29179 0.01638 0.00000 0.00000 0.00000 4.29179 R9 2.87854 -0.00128 0.00257 -0.00347 -0.00099 2.87755 R10 2.12917 -0.00248 -0.00263 -0.00341 -0.00593 2.12323 R11 2.12206 0.00153 0.00216 0.00064 0.00280 2.12486 R12 4.78273 0.00290 -0.05651 0.07710 0.02038 4.80311 R13 2.80649 0.00283 0.00013 0.00478 0.00492 2.81141 R14 2.12490 -0.00017 -0.00090 -0.00041 -0.00131 2.12359 R15 2.12446 0.00139 0.00072 0.00263 0.00335 2.12781 R16 2.08284 0.00026 0.00059 -0.00173 -0.00113 2.08171 R17 4.24482 0.02365 0.00000 0.00000 0.00000 4.24482 R18 3.86638 0.00323 -0.01711 0.04913 0.03200 3.89838 R19 2.81761 0.00015 -0.00463 0.00594 0.00128 2.81889 R20 2.66491 0.00041 0.00077 0.00035 0.00114 2.66606 R21 2.30293 0.00139 0.00002 0.00143 0.00145 2.30438 R22 2.59703 0.00919 0.00063 0.00907 0.00976 2.60680 R23 2.06001 0.00413 -0.00234 0.00587 0.00361 2.06363 R24 2.82496 -0.00042 -0.00084 -0.00119 -0.00203 2.82294 R25 2.07190 -0.00292 -0.00031 -0.00432 -0.00464 2.06726 R26 2.66331 -0.00010 -0.00070 0.00108 0.00042 2.66374 R27 2.30134 0.00276 0.00037 0.00230 0.00266 2.30401 A1 2.08069 -0.00014 -0.00032 -0.00159 -0.00196 2.07873 A2 2.07336 -0.00029 0.00135 -0.00220 -0.00085 2.07251 A3 2.11704 0.00041 -0.00049 0.00179 0.00131 2.11834 A4 2.07530 -0.00065 0.00112 -0.00208 -0.00110 2.07420 A5 2.07849 -0.00024 -0.00050 -0.00239 -0.00288 2.07561 A6 2.11875 0.00079 -0.00119 0.00287 0.00171 2.12046 A7 2.12358 0.00065 -0.00121 -0.00045 -0.00159 2.12199 A8 2.10952 -0.00052 0.00055 -0.00055 0.00000 2.10952 A9 2.02324 -0.00011 0.00119 -0.00079 0.00033 2.02357 A10 1.98965 0.00151 0.00109 0.00225 0.00331 1.99296 A11 1.90574 0.00086 0.00549 0.00313 0.00863 1.91436 A12 1.87800 -0.00160 -0.00711 0.00426 -0.00314 1.87486 A13 1.17465 0.00060 -0.00289 0.01335 0.01042 1.18507 A14 1.91396 -0.00136 0.00184 -0.00173 0.00014 1.91410 A15 1.89335 0.00053 0.00034 0.00202 0.00272 1.89607 A16 1.74301 0.00049 -0.00548 0.00045 -0.00549 1.73751 A17 1.87981 -0.00001 -0.00218 -0.01069 -0.01292 1.86689 A18 2.62161 -0.00102 0.00858 -0.00936 -0.00025 2.62136 A19 2.00536 -0.00354 -0.00048 -0.00683 -0.00748 1.99787 A20 1.90774 0.00066 0.00189 0.00129 0.00321 1.91094 A21 1.89670 0.00171 0.00075 0.00455 0.00534 1.90204 A22 1.91432 0.00162 -0.00074 0.00715 0.00646 1.92078 A23 1.88175 0.00064 -0.00195 -0.00388 -0.00574 1.87601 A24 1.85155 -0.00090 0.00056 -0.00207 -0.00153 1.85002 A25 2.12633 0.00201 -0.00047 -0.00115 -0.00171 2.12462 A26 2.10313 -0.00073 0.00089 0.00064 0.00153 2.10466 A27 2.02542 -0.00141 0.00035 -0.00324 -0.00289 2.02254 A28 1.89076 0.00192 0.00033 0.00530 0.00540 1.89616 A29 2.35666 -0.00063 0.00160 -0.00259 -0.00106 2.35560 A30 2.03422 -0.00115 -0.00150 -0.00126 -0.00282 2.03140 A31 1.88166 -0.00247 0.00093 -0.00705 -0.00616 1.87550 A32 2.15453 -0.00367 0.01521 -0.03417 -0.01886 2.13567 A33 2.20564 0.00590 -0.01138 0.02859 0.01741 2.22306 A34 1.87600 -0.00072 -0.00062 0.00294 0.00216 1.87816 A35 2.24311 0.00123 -0.00521 -0.00955 -0.01468 2.22842 A36 2.11149 -0.00061 0.00494 0.00398 0.00897 2.12046 A37 1.89159 0.00126 -0.00009 0.00189 0.00180 1.89339 A38 2.35304 0.00006 0.00146 -0.00080 0.00076 2.35380 A39 2.03853 -0.00130 -0.00167 -0.00105 -0.00263 2.03590 A40 1.55234 0.00556 0.03573 -0.04090 -0.00553 1.54681 A41 1.98248 0.00425 0.04440 -0.04672 -0.00285 1.97962 A42 1.88384 0.00010 -0.00032 -0.00189 -0.00228 1.88156 D1 -0.00321 0.00040 0.00493 -0.00621 -0.00124 -0.00444 D2 2.98436 -0.00022 0.00095 -0.01746 -0.01654 2.96782 D3 -2.98047 0.00049 0.00124 0.00713 0.00845 -2.97203 D4 0.00709 -0.00014 -0.00274 -0.00411 -0.00686 0.00023 D5 0.42958 0.00094 -0.00037 0.02370 0.02343 0.45301 D6 -2.97542 0.00014 0.00326 0.00608 0.00935 -2.96607 D7 -2.88058 0.00079 0.00358 0.00962 0.01327 -2.86732 D8 -0.00240 -0.00001 0.00721 -0.00801 -0.00081 -0.00321 D9 -0.46406 -0.00014 -0.00186 -0.00528 -0.00727 -0.47133 D10 2.93449 -0.00025 -0.00458 0.00327 -0.00149 2.93301 D11 2.83525 0.00060 0.00213 0.00673 0.00887 2.84412 D12 -0.04938 0.00050 -0.00058 0.01528 0.01465 -0.03473 D13 0.47980 -0.00021 -0.00518 0.00118 -0.00395 0.47585 D14 2.62690 -0.00026 0.00230 0.00289 0.00522 2.63212 D15 -1.62068 -0.00070 -0.00135 -0.00577 -0.00726 -1.62794 D16 2.06771 0.00001 -0.01336 0.00664 -0.00712 2.06060 D17 -2.90679 -0.00017 -0.00266 -0.00693 -0.00950 -2.91628 D18 -0.75969 -0.00023 0.00482 -0.00523 -0.00032 -0.76001 D19 1.27591 -0.00067 0.00117 -0.01389 -0.01280 1.26311 D20 -1.31887 0.00004 -0.01084 -0.00148 -0.01266 -1.33154 D21 -0.06412 0.00096 0.00839 0.01381 0.02222 -0.04190 D22 2.09629 0.00103 0.00856 0.01929 0.02782 2.12410 D23 -2.17351 0.00125 0.01067 0.02002 0.03069 -2.14282 D24 -2.20673 -0.00020 -0.00106 0.00943 0.00842 -2.19831 D25 -0.04633 -0.00013 -0.00089 0.01492 0.01402 -0.03231 D26 1.96707 0.00009 0.00121 0.01565 0.01689 1.98395 D27 2.02774 0.00028 0.00032 0.02208 0.02229 2.05004 D28 -2.09504 0.00034 0.00049 0.02757 0.02789 -2.06715 D29 -0.08164 0.00056 0.00260 0.02830 0.03076 -0.05089 D30 -1.27597 0.00008 0.01383 -0.00104 0.01302 -1.26295 D31 0.88443 0.00014 0.01400 0.00444 0.01861 0.90305 D32 2.89783 0.00036 0.01611 0.00517 0.02148 2.91931 D33 -0.98070 -0.00199 0.00608 0.02788 0.03414 -0.94656 D34 0.97420 -0.00053 0.00939 0.03040 0.03996 1.01416 D35 -2.48059 -0.00029 0.03225 -0.00987 0.02202 -2.45857 D36 -0.37575 -0.00117 -0.00654 -0.02663 -0.03326 -0.40901 D37 3.01823 -0.00047 -0.01009 -0.01028 -0.02043 2.99780 D38 -2.53265 -0.00071 -0.00810 -0.02898 -0.03710 -2.56975 D39 0.86132 -0.00001 -0.01166 -0.01263 -0.02426 0.83706 D40 1.74181 -0.00084 -0.00732 -0.02815 -0.03550 1.70631 D41 -1.14741 -0.00014 -0.01088 -0.01181 -0.02267 -1.17007 D42 -0.04203 0.00204 0.01739 0.02777 0.04509 0.00305 D43 2.81129 0.00235 0.03353 -0.00908 0.02432 2.83562 D44 -3.11943 -0.00090 -0.00847 -0.00233 -0.01078 -3.13021 D45 -0.26610 -0.00059 0.00767 -0.03917 -0.03154 -0.29765 D46 0.02948 -0.00096 -0.01019 -0.02239 -0.03268 -0.00320 D47 3.12036 0.00135 0.01020 0.00127 0.01145 3.13181 D48 0.03633 -0.00216 -0.01692 -0.02119 -0.03797 -0.00164 D49 2.83142 -0.00269 -0.01845 -0.02816 -0.04640 2.78502 D50 -2.80621 -0.00039 -0.03819 0.03057 -0.00787 -2.81408 D51 -0.01112 -0.00092 -0.03973 0.02360 -0.01630 -0.02742 D52 2.15713 -0.00202 -0.01760 0.01130 -0.00607 2.15106 D53 2.29570 -0.00083 -0.01959 -0.00769 -0.02725 2.26845 D54 -1.32729 -0.00349 0.00413 -0.04138 -0.03694 -1.36424 D55 -1.18873 -0.00230 0.00214 -0.06037 -0.05811 -1.24685 D56 -0.01910 0.00155 0.01106 0.00773 0.01882 -0.00028 D57 3.13091 -0.00055 -0.00743 0.00192 -0.00549 3.12542 D58 -2.84559 0.00159 0.01483 0.01728 0.03215 -2.81344 D59 0.30442 -0.00051 -0.00366 0.01147 0.00784 0.31226 D60 -0.00750 -0.00024 -0.00004 0.00974 0.00970 0.00220 D61 3.12740 0.00144 0.01456 0.01435 0.02899 -3.12679 Item Value Threshold Converged? Maximum Force 0.009360 0.000450 NO RMS Force 0.001635 0.000300 NO Maximum Displacement 0.188156 0.001800 NO RMS Displacement 0.043972 0.001200 NO Predicted change in Energy=-8.463269D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.365675 0.085218 0.482312 2 6 0 0.341030 1.509653 0.532708 3 6 0 -0.846793 2.155169 0.340229 4 6 0 -1.938717 1.551681 -0.467790 5 6 0 -1.928586 0.029176 -0.492099 6 6 0 -0.797531 -0.591456 0.248768 7 1 0 -0.948789 3.230105 0.562339 8 1 0 -2.932997 1.917339 -0.093485 9 1 0 -2.906701 -0.358603 -0.097454 10 1 0 -0.842864 -1.685758 0.366922 11 1 0 1.281403 -0.439965 0.795376 12 1 0 1.236699 2.045585 0.882451 13 1 0 -1.864978 -0.319582 -1.560825 14 1 0 -1.825870 1.928637 -1.521120 15 6 0 -0.723603 1.919391 3.177773 16 6 0 -1.758254 1.357923 2.261585 17 6 0 -1.610509 -0.013599 2.261440 18 6 0 -0.477384 -0.346207 3.176285 19 1 0 -2.633613 1.930335 1.947568 20 1 0 -2.349601 -0.765718 1.970270 21 8 0 0.033500 0.854378 3.709703 22 8 0 0.055116 -1.378942 3.545637 23 8 0 -0.417224 3.040126 3.548020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425539 0.000000 3 C 2.403115 1.365527 0.000000 4 C 2.891959 2.489981 1.486402 0.000000 5 C 2.493240 2.897101 2.526438 1.522732 0.000000 6 C 1.365825 2.406575 2.748589 2.531560 1.487734 7 H 3.409477 2.150458 1.102372 2.204140 3.509670 8 H 3.816994 3.358210 2.144042 1.123567 2.175522 9 H 3.352842 3.799374 3.279304 2.173321 1.123756 10 H 2.147146 3.411706 3.841021 3.518330 2.204021 11 H 1.101083 2.180437 3.386901 3.991417 3.490231 12 H 2.182163 1.100803 2.155679 3.485736 3.996789 13 H 3.051898 3.549007 3.282545 2.168360 1.125989 14 H 3.494968 3.014832 2.115308 1.124426 2.162726 15 C 3.437474 2.880573 2.849987 3.860291 4.300332 16 C 3.049042 2.723789 2.271116 2.742188 3.062247 17 C 2.660895 3.019489 2.996309 3.163308 2.772180 18 C 2.855585 3.332044 3.799547 4.360821 3.962820 19 H 3.814074 3.320738 2.413879 2.541695 3.172293 20 H 3.211049 3.805706 3.667022 3.388702 2.621522 21 O 3.334366 3.258413 3.717570 4.671971 4.710189 22 O 3.409423 4.183714 4.855720 5.354578 4.713935 23 O 4.329316 3.465459 3.355235 4.545013 5.260475 6 7 8 9 10 6 C 0.000000 7 H 3.837387 0.000000 8 H 3.312311 2.467902 0.000000 9 H 2.150044 4.140962 2.276097 0.000000 10 H 1.101595 4.920886 4.190816 2.497281 0.000000 11 H 2.154923 4.300869 4.910002 4.282987 2.499616 12 H 3.390226 2.506375 4.284304 4.889591 4.302705 13 H 2.118486 4.236450 2.880550 1.796709 2.574366 14 H 3.246668 2.608427 1.806653 2.902841 4.194622 15 C 3.858612 2.934140 3.947475 4.547778 4.572986 16 C 2.962178 2.654757 2.690599 3.135355 3.700226 17 C 2.246264 3.721080 3.320116 2.713581 2.640945 18 C 2.955165 4.454767 4.673872 4.076654 3.133767 19 H 3.551978 2.539073 2.062934 3.081546 4.333746 20 H 2.324405 4.462191 3.434856 2.179814 2.384839 21 O 3.841760 4.063849 4.939051 4.960902 4.288879 22 O 3.495209 5.581326 5.747825 4.804744 3.317338 23 O 4.921188 3.038576 4.566215 5.571206 5.712664 11 12 13 14 15 11 H 0.000000 12 H 2.487476 0.000000 13 H 3.932669 4.602609 0.000000 14 H 4.542199 3.894889 2.248910 0.000000 15 C 3.906715 3.021128 5.363772 4.826455 0.000000 16 C 3.823830 3.368179 4.175671 3.826113 1.491694 17 C 3.270211 3.774711 3.842927 4.257513 2.315754 18 C 2.961562 3.731009 4.936227 5.390635 2.278938 19 H 4.719451 4.015852 4.238130 3.561494 2.271930 20 H 3.830232 4.684904 3.592009 4.441131 3.363294 21 O 3.424308 3.295453 5.723710 5.654449 1.410817 22 O 3.154265 4.496230 5.557423 6.336419 3.408918 23 O 4.751149 3.290871 6.283624 5.377348 1.219426 16 17 18 19 20 16 C 0.000000 17 C 1.379457 0.000000 18 C 2.319777 1.493835 0.000000 19 H 1.092024 2.219040 3.367747 0.000000 20 H 2.223602 1.093948 2.266200 2.711067 0.000000 21 O 2.358174 2.356611 1.409589 3.372876 3.365934 22 O 3.525270 2.507514 1.219228 4.553504 2.939470 23 O 2.506608 3.521996 3.407207 2.950503 4.550585 21 22 23 21 O 0.000000 22 O 2.239442 0.000000 23 O 2.237585 4.444240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845089 -0.830009 1.355278 2 6 0 0.798116 0.591153 1.456542 3 6 0 1.311166 1.341497 0.437511 4 6 0 2.393491 0.825260 -0.440819 5 6 0 2.419822 -0.691518 -0.572748 6 6 0 1.395769 -1.398847 0.242330 7 1 0 1.122130 2.426179 0.383155 8 1 0 2.309355 1.292071 -1.459353 9 1 0 2.314522 -0.975606 -1.654891 10 1 0 1.299075 -2.480868 0.059595 11 1 0 0.291501 -1.432009 2.092516 12 1 0 0.210838 1.047970 2.267831 13 1 0 3.429924 -1.069728 -0.249479 14 1 0 3.372333 1.165006 -0.004043 15 6 0 -1.447601 1.161810 -0.254833 16 6 0 -0.277486 0.679432 -1.044321 17 6 0 -0.313245 -0.699540 -1.036709 18 6 0 -1.506074 -1.116329 -0.239847 19 1 0 0.265600 1.324594 -1.738109 20 1 0 0.175014 -1.384958 -1.735655 21 8 0 -2.165190 0.042706 0.217478 22 8 0 -2.005114 -2.185868 0.066030 23 8 0 -1.892768 2.256899 0.044508 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577148 0.8533310 0.6457379 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 468.2991911133 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.012190 0.001986 -0.003648 Ang= -1.48 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) = -0.552713895905E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 0.9988 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 0.002308090 0.001754698 0.000122054 2 6 0.000966680 -0.001186248 -0.000326957 3 6 0.006349338 0.006520346 -0.014212144 4 6 -0.000641909 -0.001804160 0.000485151 5 6 -0.001929105 -0.000271646 0.000124768 6 6 0.007423389 -0.004003243 -0.018115294 7 1 0.000322594 0.000163736 -0.000312471 8 1 -0.000309604 0.000171452 -0.002197283 9 1 0.000260749 -0.000273793 -0.000010416 10 1 -0.000171473 -0.000670841 -0.000004728 11 1 0.000161070 -0.000064307 -0.000303809 12 1 0.000037089 -0.000121004 0.000216343 13 1 0.000685609 -0.000112509 -0.000168747 14 1 -0.000174401 0.001243827 -0.000744585 15 6 0.000248556 -0.000119708 -0.001539245 16 6 -0.006669194 -0.005448398 0.017560272 17 6 -0.011114109 0.001652247 0.017667102 18 6 -0.000035837 0.001444374 -0.001784581 19 1 0.001716587 0.001462325 0.001013991 20 1 0.001173426 -0.000112405 0.001324920 21 8 -0.000400123 -0.000487869 0.000378309 22 8 0.000005296 0.000109436 0.000367280 23 8 -0.000212717 0.000153688 0.000460071 ------------------------------------------------------------------- Cartesian Forces: Max 0.018115294 RMS 0.004739866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020496210 RMS 0.002475838 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 Update second derivatives using D2CorX and points 14 15 16 DE= -7.50D-04 DEPred=-8.46D-04 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D+00 5.7541D-01 Trust test= 8.87D-01 RLast= 1.92D-01 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00907 0.00954 0.00980 0.01144 0.01198 Eigenvalues --- 0.01372 0.01459 0.01652 0.01977 0.02119 Eigenvalues --- 0.02264 0.02346 0.02576 0.02833 0.03365 Eigenvalues --- 0.04367 0.04912 0.05346 0.06217 0.07703 Eigenvalues --- 0.09557 0.09732 0.10409 0.11318 0.12892 Eigenvalues --- 0.15411 0.15464 0.15752 0.15960 0.17953 Eigenvalues --- 0.19054 0.21069 0.23246 0.24742 0.24969 Eigenvalues --- 0.25027 0.26528 0.28658 0.30696 0.30842 Eigenvalues --- 0.31014 0.31160 0.31549 0.31841 0.33024 Eigenvalues --- 0.33552 0.33624 0.33690 0.33812 0.34020 Eigenvalues --- 0.35154 0.37421 0.40419 0.43031 0.43447 Eigenvalues --- 0.49633 0.53466 0.55945 0.70027 0.97034 Eigenvalues --- 0.986781000.000001000.000001000.000001000.00000 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 RFO step: Lambda=-5.75602272D-04 EMin= 9.06676585D-03 Quartic linear search produced a step of -0.05043. Iteration 1 RMS(Cart)= 0.02535871 RMS(Int)= 0.00041108 Iteration 2 RMS(Cart)= 0.00065230 RMS(Int)= 0.00012202 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00012202 Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000765 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000846 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69388 -0.00171 0.00027 -0.00546 -0.00521 2.68867 R2 2.58103 0.00191 -0.00009 0.00412 0.00406 2.58509 R3 2.08075 0.00008 -0.00001 0.00032 0.00031 2.08106 R4 2.58047 0.00082 -0.00008 0.00157 0.00146 2.58193 R5 2.08022 0.00004 -0.00004 0.00046 0.00043 2.08064 R6 2.80889 0.00105 -0.00004 0.00177 0.00172 2.81062 R7 2.08318 0.00007 0.00000 0.00085 0.00085 2.08403 R8 4.29179 0.01546 0.00000 0.00000 0.00000 4.29179 R9 2.87755 0.00009 0.00005 -0.00092 -0.00092 2.87663 R10 2.12323 -0.00058 0.00030 0.00149 0.00200 2.12524 R11 2.12486 0.00110 -0.00014 0.00194 0.00180 2.12665 R12 4.80311 0.00295 -0.00103 0.02467 0.02323 4.82633 R13 2.81141 0.00140 -0.00025 0.00417 0.00395 2.81536 R14 2.12359 -0.00014 0.00007 -0.00071 -0.00065 2.12294 R15 2.12781 0.00023 -0.00017 0.00213 0.00196 2.12977 R16 2.08171 0.00067 0.00006 0.00111 0.00117 2.08288 R17 4.24482 0.02050 0.00000 0.00000 0.00000 4.24482 R18 3.89838 0.00149 -0.00161 0.04260 0.04122 3.93960 R19 2.81889 -0.00101 -0.00006 0.00015 0.00007 2.81896 R20 2.66606 -0.00031 -0.00006 -0.00210 -0.00215 2.66391 R21 2.30438 0.00023 -0.00007 0.00022 0.00014 2.30452 R22 2.60680 0.00241 -0.00049 0.00670 0.00626 2.61306 R23 2.06363 -0.00046 -0.00018 0.00194 0.00182 2.06545 R24 2.82294 -0.00077 0.00010 -0.00145 -0.00134 2.82160 R25 2.06726 -0.00107 0.00023 -0.00489 -0.00465 2.06261 R26 2.66374 -0.00023 -0.00002 -0.00126 -0.00126 2.66248 R27 2.30401 0.00002 -0.00013 0.00033 0.00019 2.30420 A1 2.07873 -0.00044 0.00010 -0.00388 -0.00379 2.07493 A2 2.07251 0.00023 0.00004 -0.00004 0.00000 2.07250 A3 2.11834 0.00022 -0.00007 0.00283 0.00277 2.12111 A4 2.07420 -0.00017 0.00006 -0.00106 -0.00108 2.07312 A5 2.07561 -0.00005 0.00015 -0.00148 -0.00130 2.07431 A6 2.12046 0.00021 -0.00009 0.00204 0.00198 2.12245 A7 2.12199 0.00077 0.00008 0.00113 0.00117 2.12316 A8 2.10952 -0.00061 0.00000 -0.00386 -0.00391 2.10561 A9 2.02357 -0.00020 -0.00002 -0.00194 -0.00205 2.02152 A10 1.99296 0.00001 -0.00017 -0.00204 -0.00215 1.99081 A11 1.91436 0.00070 -0.00044 0.00207 0.00159 1.91595 A12 1.87486 -0.00207 0.00016 0.00184 0.00176 1.87662 A13 1.18507 0.00129 -0.00053 -0.01919 -0.01965 1.16542 A14 1.91410 0.00001 -0.00001 -0.00004 -0.00011 1.91399 A15 1.89607 0.00115 -0.00014 0.00509 0.00513 1.90120 A16 1.73751 0.00024 0.00028 0.01589 0.01579 1.75331 A17 1.86689 0.00019 0.00065 -0.00728 -0.00649 1.86040 A18 2.62136 -0.00121 0.00001 -0.01667 -0.01663 2.60473 A19 1.99787 -0.00112 0.00038 -0.00403 -0.00375 1.99412 A20 1.91094 0.00041 -0.00016 0.00562 0.00546 1.91640 A21 1.90204 0.00058 -0.00027 0.00041 0.00013 1.90217 A22 1.92078 0.00070 -0.00033 0.00538 0.00505 1.92584 A23 1.87601 -0.00043 0.00029 -0.00897 -0.00864 1.86737 A24 1.85002 -0.00007 0.00008 0.00168 0.00175 1.85177 A25 2.12462 0.00096 0.00009 0.00053 0.00058 2.12520 A26 2.10466 -0.00039 -0.00008 -0.00019 -0.00032 2.10434 A27 2.02254 -0.00065 0.00015 -0.00461 -0.00451 2.01802 A28 1.89616 -0.00042 -0.00027 0.00075 0.00042 1.89658 A29 2.35560 0.00026 0.00005 -0.00145 -0.00143 2.35417 A30 2.03140 0.00016 0.00014 0.00058 0.00068 2.03208 A31 1.87550 0.00086 0.00031 0.00057 0.00087 1.87637 A32 2.13567 0.00107 0.00095 -0.01219 -0.01122 2.12445 A33 2.22306 -0.00200 -0.00088 0.01219 0.01135 2.23440 A34 1.87816 -0.00160 -0.00011 -0.00457 -0.00472 1.87345 A35 2.22842 0.00193 0.00074 0.01231 0.01306 2.24148 A36 2.12046 -0.00033 -0.00045 -0.00624 -0.00668 2.11378 A37 1.89339 0.00094 -0.00009 0.00435 0.00411 1.89750 A38 2.35380 -0.00017 -0.00004 -0.00223 -0.00243 2.35137 A39 2.03590 -0.00078 0.00013 -0.00256 -0.00260 2.03330 A40 1.54681 0.00310 0.00028 -0.00474 -0.00451 1.54230 A41 1.97962 0.00206 0.00014 -0.01261 -0.01304 1.96659 A42 1.88156 0.00021 0.00011 -0.00108 -0.00093 1.88063 D1 -0.00444 0.00003 0.00006 -0.01221 -0.01211 -0.01655 D2 2.96782 0.00002 0.00083 -0.01530 -0.01448 2.95334 D3 -2.97203 -0.00009 -0.00043 -0.00562 -0.00600 -2.97803 D4 0.00023 -0.00010 0.00035 -0.00871 -0.00837 -0.00814 D5 0.45301 0.00031 -0.00118 0.02050 0.01938 0.47240 D6 -2.96607 -0.00017 -0.00047 0.00130 0.00084 -2.96523 D7 -2.86732 0.00044 -0.00067 0.01341 0.01279 -2.85453 D8 -0.00321 -0.00005 0.00004 -0.00579 -0.00576 -0.00897 D9 -0.47133 -0.00002 0.00037 -0.00407 -0.00375 -0.47508 D10 2.93301 0.00023 0.00008 0.01767 0.01765 2.95066 D11 2.84412 0.00003 -0.00045 -0.00054 -0.00097 2.84315 D12 -0.03473 0.00027 -0.00074 0.02120 0.02043 -0.01430 D13 0.47585 -0.00011 0.00020 0.01181 0.01207 0.48793 D14 2.63212 0.00045 -0.00026 0.01188 0.01159 2.64372 D15 -1.62794 -0.00010 0.00037 0.00537 0.00571 -1.62224 D16 2.06060 0.00075 0.00036 0.02266 0.02278 2.08338 D17 -2.91628 -0.00041 0.00048 -0.00922 -0.00865 -2.92493 D18 -0.76001 0.00015 0.00002 -0.00915 -0.00913 -0.76914 D19 1.26311 -0.00040 0.00065 -0.01567 -0.01502 1.24809 D20 -1.33154 0.00044 0.00064 0.00162 0.00205 -1.32948 D21 -0.04190 0.00033 -0.00112 -0.00391 -0.00500 -0.04690 D22 2.12410 0.00075 -0.00140 0.00467 0.00324 2.12734 D23 -2.14282 0.00122 -0.00155 0.00999 0.00844 -2.13439 D24 -2.19831 -0.00060 -0.00042 -0.00512 -0.00544 -2.20375 D25 -0.03231 -0.00018 -0.00071 0.00346 0.00280 -0.02951 D26 1.98395 0.00028 -0.00085 0.00878 0.00800 1.99195 D27 2.05004 -0.00148 -0.00112 0.00073 -0.00050 2.04953 D28 -2.06715 -0.00106 -0.00141 0.00931 0.00774 -2.05941 D29 -0.05089 -0.00060 -0.00155 0.01463 0.01293 -0.03796 D30 -1.26295 -0.00119 -0.00066 0.01054 0.01007 -1.25288 D31 0.90305 -0.00077 -0.00094 0.01912 0.01831 0.92136 D32 2.91931 -0.00031 -0.00108 0.02444 0.02351 2.94282 D33 -0.94656 -0.00405 -0.00172 -0.03612 -0.03768 -0.98424 D34 1.01416 -0.00411 -0.00202 -0.04449 -0.04641 0.96774 D35 -2.45857 -0.00266 -0.00111 -0.01442 -0.01593 -2.47451 D36 -0.40901 -0.00036 0.00168 -0.01160 -0.00998 -0.41899 D37 2.99780 0.00008 0.00103 0.00614 0.00712 3.00492 D38 -2.56975 -0.00063 0.00187 -0.02031 -0.01845 -2.58820 D39 0.83706 -0.00019 0.00122 -0.00258 -0.00134 0.83571 D40 1.70631 -0.00066 0.00179 -0.02016 -0.01836 1.68795 D41 -1.17007 -0.00022 0.00114 -0.00242 -0.00126 -1.17133 D42 0.00305 0.00024 -0.00227 0.00642 0.00413 0.00719 D43 2.83562 -0.00037 -0.00123 0.01090 0.00970 2.84532 D44 -3.13021 0.00062 0.00054 0.02604 0.02655 -3.10366 D45 -0.29765 0.00001 0.00159 0.03052 0.03212 -0.26553 D46 -0.00320 0.00011 0.00165 0.00837 0.01001 0.00681 D47 3.13181 -0.00019 -0.00058 -0.00713 -0.00773 3.12408 D48 -0.00164 -0.00046 0.00191 -0.01769 -0.01572 -0.01737 D49 2.78502 -0.00069 0.00234 -0.01517 -0.01276 2.77225 D50 -2.81408 -0.00057 0.00040 -0.01667 -0.01634 -2.83042 D51 -0.02742 -0.00079 0.00082 -0.01414 -0.01339 -0.04080 D52 2.15106 -0.00201 0.00031 0.02193 0.02265 2.17371 D53 2.26845 -0.00008 0.00137 0.04723 0.04837 2.31682 D54 -1.36424 -0.00205 0.00186 0.02386 0.02620 -1.33803 D55 -1.24685 -0.00013 0.00293 0.04916 0.05193 -1.19492 D56 -0.00028 0.00054 -0.00095 0.02341 0.02243 0.02215 D57 3.12542 -0.00001 0.00028 -0.01389 -0.01363 3.11179 D58 -2.81344 0.00018 -0.00162 0.01655 0.01492 -2.79851 D59 0.31226 -0.00038 -0.00040 -0.02075 -0.02114 0.29113 D60 0.00220 -0.00039 -0.00049 -0.01911 -0.01964 -0.01744 D61 -3.12679 0.00005 -0.00146 0.01048 0.00900 -3.11779 Item Value Threshold Converged? Maximum Force 0.003517 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.093467 0.001800 NO RMS Displacement 0.025368 0.001200 NO Predicted change in Energy=-2.948383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382075 0.103352 0.474230 2 6 0 0.342407 1.524844 0.520080 3 6 0 -0.854853 2.155902 0.332721 4 6 0 -1.944499 1.539763 -0.470490 5 6 0 -1.924284 0.017679 -0.479744 6 6 0 -0.781964 -0.583749 0.263872 7 1 0 -0.959803 3.234492 0.537288 8 1 0 -2.942330 1.902729 -0.099847 9 1 0 -2.898826 -0.378279 -0.085353 10 1 0 -0.816754 -1.678525 0.386875 11 1 0 1.307452 -0.410714 0.777812 12 1 0 1.234494 2.070350 0.864856 13 1 0 -1.849312 -0.341555 -1.545351 14 1 0 -1.839069 1.912725 -1.527021 15 6 0 -0.707640 1.906791 3.189198 16 6 0 -1.752254 1.374194 2.267035 17 6 0 -1.636388 -0.003688 2.258662 18 6 0 -0.499112 -0.360129 3.158091 19 1 0 -2.607451 1.979796 1.956382 20 1 0 -2.384824 -0.745691 1.974733 21 8 0 0.026831 0.823433 3.712729 22 8 0 0.008218 -1.405889 3.526560 23 8 0 -0.392701 3.017054 3.583296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422784 0.000000 3 C 2.400620 1.366298 0.000000 4 C 2.892873 2.492266 1.487314 0.000000 5 C 2.497338 2.899842 2.525031 1.522246 0.000000 6 C 1.367971 2.403335 2.741485 2.529837 1.489824 7 H 3.407146 2.149173 1.102823 2.203940 3.508912 8 H 3.823479 3.364016 2.146805 1.124628 2.175811 9 H 3.362947 3.807101 3.282482 2.176685 1.123414 10 H 2.149397 3.409247 3.834998 3.516284 2.203351 11 H 1.101249 2.178101 3.385438 3.992218 3.494150 12 H 2.179056 1.101029 2.157743 3.488648 3.999911 13 H 3.042324 3.543033 3.279236 2.168811 1.127026 14 H 3.494612 3.016606 2.118125 1.125377 2.166852 15 C 3.436703 2.893558 2.871096 3.880444 4.302337 16 C 3.063421 2.731694 2.271116 2.749257 3.068309 17 C 2.696266 3.045441 2.997312 3.150468 2.753581 18 C 2.862589 3.349683 3.799958 4.343424 3.925264 19 H 3.828196 3.312342 2.395598 2.553986 3.201770 20 H 3.260079 3.835249 3.668277 3.375841 2.611376 21 O 3.336554 3.283987 3.738622 4.679593 4.693924 22 O 3.425536 4.211864 4.861261 5.335389 4.670287 23 O 4.330846 3.485738 3.394319 4.585155 5.277337 6 7 8 9 10 6 C 0.000000 7 H 3.832146 0.000000 8 H 3.313917 2.471831 0.000000 9 H 2.155291 4.147241 2.281469 0.000000 10 H 1.102213 4.917399 4.192893 2.499732 0.000000 11 H 2.158642 4.299514 4.917617 4.294052 2.504481 12 H 3.386964 2.505487 4.290059 4.897245 4.300017 13 H 2.114515 4.232815 2.884611 1.798450 2.566546 14 H 3.249176 2.604140 1.803915 2.906921 4.195855 15 C 3.842636 2.976407 3.976389 4.554726 4.551858 16 C 2.964400 2.660961 2.701437 3.149527 3.705301 17 C 2.246264 3.729170 3.301890 2.688582 2.642057 18 C 2.916593 4.472375 4.658756 4.034710 3.085239 19 H 3.573340 2.510545 2.084745 3.132747 4.365004 20 H 2.349985 4.465287 3.410106 2.154795 2.418742 21 O 3.811683 4.107319 4.951417 4.942571 4.246497 22 O 3.456217 5.604101 5.727436 4.748979 3.257688 23 O 4.912829 3.105969 4.616045 5.591774 5.696085 11 12 13 14 15 11 H 0.000000 12 H 2.483662 0.000000 13 H 3.920080 4.597416 0.000000 14 H 4.539958 3.897782 2.254377 0.000000 15 C 3.904640 3.033348 5.364180 4.850040 0.000000 16 C 3.842588 3.372151 4.181806 3.833068 1.491731 17 C 3.320359 3.806086 3.824919 4.247954 2.319138 18 C 2.988638 3.764511 4.893439 5.376953 2.276704 19 H 4.736036 3.995018 4.269143 3.567774 2.265931 20 H 3.895861 4.718196 3.583446 4.430271 3.365046 21 O 3.431741 3.335211 5.703027 5.667726 1.409680 22 O 3.199061 4.546719 5.505225 6.321736 3.405895 23 O 4.744560 3.306649 6.301189 5.424653 1.219501 16 17 18 19 20 16 C 0.000000 17 C 1.382770 0.000000 18 C 2.317805 1.493124 0.000000 19 H 1.092987 2.229024 3.371120 0.000000 20 H 2.231479 1.091485 2.259404 2.734626 0.000000 21 O 2.357650 2.358970 1.408921 3.370663 3.361378 22 O 3.523425 2.505686 1.219331 4.557417 2.927573 23 O 2.505976 3.525095 3.405508 2.937323 4.551294 21 22 23 21 O 0.000000 22 O 2.237160 0.000000 23 O 2.237126 4.441439 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855687 -0.792824 1.382825 2 6 0 0.818456 0.627695 1.453918 3 6 0 1.323985 1.351990 0.411514 4 6 0 2.396018 0.811981 -0.466687 5 6 0 2.403640 -0.706388 -0.574998 6 6 0 1.377939 -1.385086 0.265765 7 1 0 1.152862 2.439572 0.347475 8 1 0 2.311040 1.264155 -1.492896 9 1 0 2.291569 -1.011796 -1.650277 10 1 0 1.272169 -2.470409 0.105266 11 1 0 0.312300 -1.375572 2.143012 12 1 0 0.241583 1.104248 2.261619 13 1 0 3.409234 -1.092585 -0.243606 14 1 0 3.382521 1.152952 -0.045944 15 6 0 -1.463357 1.150689 -0.246812 16 6 0 -0.289431 0.687713 -1.042307 17 6 0 -0.309187 -0.694909 -1.046852 18 6 0 -1.484080 -1.125875 -0.232410 19 1 0 0.241332 1.355686 -1.725479 20 1 0 0.170460 -1.377909 -1.750265 21 8 0 -2.164590 0.021145 0.221803 22 8 0 -1.974206 -2.202305 0.063974 23 8 0 -1.931590 2.238878 0.042641 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546416 0.8518187 0.6463710 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 468.1035662863 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.004251 -0.001773 -0.002441 Ang= 0.60 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) = -0.555451476021E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9988 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 -0.000049247 -0.000824741 0.000995704 2 6 0.000458907 0.000210294 0.000205845 3 6 0.006256572 0.007504406 -0.015186593 4 6 -0.001409481 -0.001135071 0.001173482 5 6 0.000611054 -0.000612504 -0.000715996 6 6 0.006944473 -0.004256651 -0.017966350 7 1 -0.000033483 -0.000203050 0.000206846 8 1 0.000376420 -0.000103091 -0.001798384 9 1 0.000515136 -0.000013427 -0.000061727 10 1 -0.000063680 -0.000195337 0.000432393 11 1 -0.000198571 -0.000323853 -0.000431181 12 1 -0.000139882 0.000172325 -0.000090659 13 1 0.000076469 0.000207006 0.000119814 14 1 0.000203784 0.000607848 -0.000196393 15 6 -0.000803961 -0.000055934 -0.000601729 16 6 -0.007077130 -0.007320972 0.015494539 17 6 -0.007037238 0.007066118 0.016218889 18 6 -0.002292411 -0.000213697 0.002137106 19 1 0.001427863 -0.000022795 0.001346015 20 1 0.000014677 -0.000316133 0.000156870 21 8 0.001013073 -0.000051919 -0.000745954 22 8 0.000983307 -0.000327422 -0.000542865 23 8 0.000223349 0.000208599 -0.000149671 ------------------------------------------------------------------- Cartesian Forces: Max 0.017966350 RMS 0.004587596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019305466 RMS 0.002207809 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 14 15 16 17 DE= -2.74D-04 DEPred=-2.95D-04 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 5.0454D+00 4.6788D-01 Trust test= 9.29D-01 RLast= 1.56D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00743 0.00921 0.01056 0.01155 0.01279 Eigenvalues --- 0.01417 0.01546 0.01667 0.01994 0.02097 Eigenvalues --- 0.02275 0.02379 0.02522 0.02852 0.03288 Eigenvalues --- 0.04658 0.04808 0.05367 0.06156 0.07901 Eigenvalues --- 0.09550 0.09689 0.10438 0.11479 0.12857 Eigenvalues --- 0.15336 0.15489 0.15716 0.16028 0.17941 Eigenvalues --- 0.19135 0.21080 0.23439 0.24538 0.24760 Eigenvalues --- 0.24979 0.26463 0.28333 0.30609 0.30803 Eigenvalues --- 0.31031 0.31191 0.31482 0.31710 0.33105 Eigenvalues --- 0.33553 0.33576 0.33699 0.33745 0.33818 Eigenvalues --- 0.35162 0.37771 0.40667 0.43067 0.43490 Eigenvalues --- 0.49628 0.53451 0.57466 0.71066 0.97046 Eigenvalues --- 0.985451000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-7.90003396D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95128 0.04872 Iteration 1 RMS(Cart)= 0.02093293 RMS(Int)= 0.00040420 Iteration 2 RMS(Cart)= 0.00043556 RMS(Int)= 0.00013122 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00013122 Iteration 1 RMS(Cart)= 0.00000759 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68867 0.00104 0.00025 -0.00365 -0.00339 2.68528 R2 2.58509 0.00000 -0.00020 0.00181 0.00162 2.58671 R3 2.08106 -0.00013 -0.00002 -0.00027 -0.00028 2.08078 R4 2.58193 0.00043 -0.00007 0.00159 0.00152 2.58345 R5 2.08064 -0.00006 -0.00002 0.00000 -0.00002 2.08062 R6 2.81062 -0.00009 -0.00008 0.00068 0.00059 2.81121 R7 2.08403 -0.00016 -0.00004 -0.00014 -0.00018 2.08385 R8 4.29179 0.01406 0.00000 0.00000 0.00000 4.29179 R9 2.87663 -0.00002 0.00004 -0.00154 -0.00150 2.87513 R10 2.12524 -0.00122 -0.00010 -0.00117 -0.00123 2.12401 R11 2.12665 0.00040 -0.00009 0.00179 0.00170 2.12836 R12 4.82633 0.00282 -0.00113 0.03832 0.03715 4.86348 R13 2.81536 -0.00063 -0.00019 0.00126 0.00107 2.81643 R14 2.12294 -0.00046 0.00003 -0.00185 -0.00182 2.12112 R15 2.12977 -0.00017 -0.00010 0.00073 0.00064 2.13041 R16 2.08288 0.00024 -0.00006 0.00093 0.00087 2.08375 R17 4.24482 0.01931 0.00000 0.00000 0.00000 4.24482 R18 3.93960 0.00153 -0.00201 0.05350 0.05155 3.99115 R19 2.81896 -0.00064 0.00000 0.00011 0.00005 2.81902 R20 2.66391 0.00026 0.00010 -0.00001 0.00007 2.66398 R21 2.30452 0.00020 -0.00001 0.00069 0.00069 2.30521 R22 2.61306 -0.00131 -0.00031 0.00281 0.00251 2.61557 R23 2.06545 -0.00017 -0.00009 -0.00233 -0.00241 2.06304 R24 2.82160 0.00015 0.00007 -0.00002 0.00009 2.82169 R25 2.06261 0.00016 0.00023 -0.00263 -0.00240 2.06021 R26 2.66248 0.00002 0.00006 0.00025 0.00034 2.66282 R27 2.30420 0.00053 -0.00001 0.00101 0.00100 2.30520 A1 2.07493 0.00021 0.00018 -0.00371 -0.00354 2.07140 A2 2.07250 0.00034 0.00000 0.00274 0.00274 2.07524 A3 2.12111 -0.00047 -0.00013 0.00076 0.00063 2.12174 A4 2.07312 -0.00035 0.00005 -0.00072 -0.00069 2.07243 A5 2.07431 0.00042 0.00006 0.00015 0.00022 2.07453 A6 2.12245 -0.00009 -0.00010 0.00033 0.00024 2.12269 A7 2.12316 -0.00034 -0.00006 0.00153 0.00145 2.12462 A8 2.10561 0.00020 0.00019 -0.00261 -0.00242 2.10319 A9 2.02152 0.00024 0.00010 -0.00110 -0.00101 2.02051 A10 1.99081 0.00076 0.00010 -0.00183 -0.00169 1.98912 A11 1.91595 0.00025 -0.00008 0.00151 0.00143 1.91739 A12 1.87662 -0.00158 -0.00009 -0.00208 -0.00226 1.87436 A13 1.16542 0.00119 0.00096 -0.01233 -0.01138 1.15404 A14 1.91399 -0.00018 0.00001 0.00570 0.00566 1.91965 A15 1.90120 0.00033 -0.00025 0.00392 0.00370 1.90490 A16 1.75331 0.00006 -0.00077 0.01295 0.01213 1.76544 A17 1.86040 0.00037 0.00032 -0.00786 -0.00748 1.85292 A18 2.60473 -0.00040 0.00081 -0.01338 -0.01265 2.59208 A19 1.99412 -0.00025 0.00018 -0.00240 -0.00227 1.99185 A20 1.91640 0.00000 -0.00027 0.00361 0.00335 1.91976 A21 1.90217 0.00019 -0.00001 -0.00029 -0.00029 1.90188 A22 1.92584 0.00007 -0.00025 0.00221 0.00198 1.92782 A23 1.86737 0.00000 0.00042 -0.00552 -0.00509 1.86228 A24 1.85177 0.00001 -0.00009 0.00246 0.00237 1.85415 A25 2.12520 0.00013 -0.00003 0.00018 0.00012 2.12531 A26 2.10434 -0.00024 0.00002 0.00008 0.00009 2.10443 A27 2.01802 0.00009 0.00022 -0.00268 -0.00245 2.01557 A28 1.89658 0.00001 -0.00002 0.00076 0.00035 1.89693 A29 2.35417 0.00000 0.00007 -0.00063 -0.00092 2.35325 A30 2.03208 0.00000 -0.00003 0.00110 0.00071 2.03279 A31 1.87637 0.00030 -0.00004 0.00047 0.00039 1.87675 A32 2.12445 0.00012 0.00055 -0.01111 -0.01064 2.11380 A33 2.23440 -0.00035 -0.00055 0.01547 0.01491 2.24932 A34 1.87345 0.00018 0.00023 -0.00205 -0.00173 1.87172 A35 2.24148 0.00021 -0.00064 0.00940 0.00871 2.25020 A36 2.11378 -0.00044 0.00033 -0.00491 -0.00463 2.10915 A37 1.89750 -0.00020 -0.00020 0.00252 0.00174 1.89925 A38 2.35137 0.00033 0.00012 0.00084 0.00018 2.35155 A39 2.03330 -0.00007 0.00013 -0.00047 -0.00112 2.03218 A40 1.54230 0.00354 0.00022 -0.01387 -0.01363 1.52867 A41 1.96659 0.00263 0.00064 -0.02180 -0.02118 1.94541 A42 1.88063 -0.00026 0.00005 -0.00110 -0.00096 1.87966 D1 -0.01655 0.00052 0.00059 -0.00794 -0.00733 -0.02389 D2 2.95334 0.00036 0.00071 -0.00949 -0.00878 2.94456 D3 -2.97803 0.00006 0.00029 -0.00668 -0.00638 -2.98441 D4 -0.00814 -0.00010 0.00041 -0.00823 -0.00782 -0.01596 D5 0.47240 -0.00022 -0.00094 0.01696 0.01603 0.48842 D6 -2.96523 -0.00028 -0.00004 0.00671 0.00666 -2.95857 D7 -2.85453 0.00035 -0.00062 0.01586 0.01526 -2.83927 D8 -0.00897 0.00028 0.00028 0.00561 0.00589 -0.00308 D9 -0.47508 0.00021 0.00018 -0.00152 -0.00133 -0.47641 D10 2.95066 -0.00025 -0.00086 0.00790 0.00703 2.95769 D11 2.84315 0.00031 0.00005 0.00010 0.00017 2.84331 D12 -0.01430 -0.00014 -0.00100 0.00952 0.00853 -0.00577 D13 0.48793 -0.00069 -0.00059 0.00210 0.00151 0.48944 D14 2.64372 -0.00018 -0.00056 0.00944 0.00885 2.65256 D15 -1.62224 -0.00047 -0.00028 -0.00022 -0.00049 -1.62273 D16 2.08338 -0.00041 -0.00111 0.01267 0.01154 2.09492 D17 -2.92493 -0.00025 0.00042 -0.00715 -0.00672 -2.93165 D18 -0.76914 0.00026 0.00045 0.00019 0.00062 -0.76853 D19 1.24809 -0.00004 0.00073 -0.00947 -0.00872 1.23936 D20 -1.32948 0.00003 -0.00010 0.00342 0.00331 -1.32617 D21 -0.04690 0.00077 0.00024 0.00574 0.00598 -0.04091 D22 2.12734 0.00068 -0.00016 0.00975 0.00959 2.13693 D23 -2.13439 0.00080 -0.00041 0.01455 0.01414 -2.12024 D24 -2.20375 0.00003 0.00026 0.00067 0.00093 -2.20281 D25 -0.02951 -0.00006 -0.00014 0.00468 0.00454 -0.02497 D26 1.99195 0.00006 -0.00039 0.00948 0.00909 2.00104 D27 2.04953 -0.00051 0.00002 0.00469 0.00463 2.05416 D28 -2.05941 -0.00059 -0.00038 0.00870 0.00823 -2.05118 D29 -0.03796 -0.00048 -0.00063 0.01350 0.01279 -0.02517 D30 -1.25288 -0.00058 -0.00049 0.01402 0.01360 -1.23927 D31 0.92136 -0.00067 -0.00089 0.01803 0.01721 0.93857 D32 2.94282 -0.00055 -0.00115 0.02283 0.02176 2.96458 D33 -0.98424 -0.00226 0.00184 -0.02313 -0.02123 -1.00547 D34 0.96774 -0.00143 0.00226 -0.03048 -0.02821 0.93954 D35 -2.47451 -0.00133 0.00078 -0.00525 -0.00469 -2.47920 D36 -0.41899 -0.00044 0.00049 -0.01569 -0.01522 -0.43421 D37 3.00492 -0.00033 -0.00035 -0.00633 -0.00669 2.99823 D38 -2.58820 -0.00032 0.00090 -0.02045 -0.01956 -2.60775 D39 0.83571 -0.00020 0.00007 -0.01109 -0.01102 0.82469 D40 1.68795 -0.00036 0.00089 -0.02145 -0.02056 1.66739 D41 -1.17133 -0.00024 0.00006 -0.01208 -0.01202 -1.18335 D42 0.00719 0.00002 -0.00020 0.01963 0.01943 0.02662 D43 2.84532 0.00016 -0.00047 0.03768 0.03709 2.88241 D44 -3.10366 -0.00035 -0.00129 -0.03377 -0.03499 -3.13865 D45 -0.26553 -0.00021 -0.00156 -0.01572 -0.01734 -0.28286 D46 0.00681 -0.00044 -0.00049 -0.03568 -0.03615 -0.02934 D47 3.12408 -0.00015 0.00038 0.00654 0.00693 3.13101 D48 -0.01737 0.00039 0.00077 0.00368 0.00445 -0.01292 D49 2.77225 0.00014 0.00062 0.00975 0.01044 2.78269 D50 -2.83042 0.00012 0.00080 -0.00950 -0.00884 -2.83926 D51 -0.04080 -0.00013 0.00065 -0.00344 -0.00285 -0.04365 D52 2.17371 -0.00118 -0.00110 -0.01066 -0.01162 2.16209 D53 2.31682 -0.00046 -0.00236 0.00185 -0.00061 2.31621 D54 -1.33803 -0.00086 -0.00128 0.00708 0.00594 -1.33210 D55 -1.19492 -0.00015 -0.00253 0.01959 0.01694 -1.17798 D56 0.02215 -0.00067 -0.00109 -0.02584 -0.02695 -0.00481 D57 3.11179 0.00065 0.00066 0.04821 0.04888 -3.12251 D58 -2.79851 -0.00059 -0.00073 -0.03479 -0.03554 -2.83406 D59 0.29113 0.00073 0.00103 0.03926 0.04029 0.33142 D60 -0.01744 0.00069 0.00096 0.03791 0.03890 0.02146 D61 -3.11779 -0.00038 -0.00044 -0.02089 -0.02129 -3.13909 Item Value Threshold Converged? Maximum Force 0.001348 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.095767 0.001800 NO RMS Displacement 0.020962 0.001200 NO Predicted change in Energy=-1.682236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.385356 0.110195 0.489015 2 6 0 0.338046 1.529651 0.534963 3 6 0 -0.862775 2.153966 0.342022 4 6 0 -1.945885 1.533796 -0.467481 5 6 0 -1.917292 0.012639 -0.476169 6 6 0 -0.778620 -0.579563 0.281446 7 1 0 -0.970802 3.233268 0.540623 8 1 0 -2.946948 1.897202 -0.108125 9 1 0 -2.893318 -0.391735 -0.097024 10 1 0 -0.812497 -1.674190 0.410034 11 1 0 1.312658 -0.401412 0.790324 12 1 0 1.225042 2.079905 0.885245 13 1 0 -1.819698 -0.345986 -1.540506 14 1 0 -1.835655 1.911296 -1.522870 15 6 0 -0.702825 1.901586 3.179571 16 6 0 -1.767910 1.378774 2.275354 17 6 0 -1.664051 -0.001368 2.263214 18 6 0 -0.517736 -0.366727 3.147545 19 1 0 -2.609660 2.005249 1.973991 20 1 0 -2.413912 -0.742329 1.985269 21 8 0 0.048176 0.813639 3.669129 22 8 0 0.013290 -1.414710 3.475882 23 8 0 -0.353572 3.011738 3.545163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420987 0.000000 3 C 2.399258 1.367101 0.000000 4 C 2.894168 2.494244 1.487626 0.000000 5 C 2.498657 2.900046 2.523237 1.521451 0.000000 6 C 1.368829 2.400000 2.735495 2.527783 1.490388 7 H 3.405204 2.148354 1.102727 2.203467 3.507444 8 H 3.828083 3.367467 2.147635 1.123978 2.178813 9 H 3.368245 3.812196 3.285796 2.177737 1.122450 10 H 2.150609 3.406457 3.829090 3.513656 2.202571 11 H 1.101099 2.178092 3.385771 3.993145 3.493998 12 H 2.177574 1.101017 2.158601 3.490398 4.000162 13 H 3.031389 3.532909 3.272518 2.168153 1.127364 14 H 3.496360 3.017500 2.117358 1.126279 2.169596 15 C 3.410618 2.866304 2.853238 3.870589 4.290395 16 C 3.071947 2.736197 2.271116 2.752971 3.075633 17 C 2.712986 3.056021 2.996413 3.145291 2.751099 18 C 2.847948 3.339790 3.787335 4.326662 3.903073 19 H 3.842721 3.314508 2.395213 2.573645 3.233134 20 H 3.286559 3.852084 3.673528 3.378724 2.622077 21 O 3.274393 3.227955 3.700804 4.648274 4.657055 22 O 3.374188 4.174175 4.829495 5.299261 4.624195 23 O 4.278434 3.425816 3.354873 4.563012 5.254610 6 7 8 9 10 6 C 0.000000 7 H 3.826459 0.000000 8 H 3.314781 2.472064 0.000000 9 H 2.156493 4.152507 2.289592 0.000000 10 H 1.102674 4.911747 4.192757 2.496320 0.000000 11 H 2.159662 4.299703 4.922914 4.298571 2.506166 12 H 3.384081 2.504145 4.292512 4.902524 4.297745 13 H 2.111376 4.226439 2.890381 1.799554 2.565772 14 H 3.252270 2.598766 1.799077 2.907859 4.199843 15 C 3.815885 2.968036 3.980584 4.560006 4.524217 16 C 2.964701 2.661546 2.709219 3.166926 3.703083 17 C 2.246264 3.729717 3.297521 2.689648 2.637755 18 C 2.885807 4.467804 4.650358 4.021348 3.048001 19 H 3.591472 2.499686 2.112023 3.180424 4.383381 20 H 2.367211 4.469333 3.410799 2.165338 2.431926 21 O 3.755130 4.084173 4.940903 4.928409 4.189481 22 O 3.395441 5.584612 5.707616 4.718104 3.185699 23 O 4.871340 3.075273 4.616741 5.594591 5.656638 11 12 13 14 15 11 H 0.000000 12 H 2.484677 0.000000 13 H 3.904804 4.586900 0.000000 14 H 4.539974 3.898116 2.257408 0.000000 15 C 3.882586 3.002066 5.345851 4.836978 0.000000 16 C 3.855422 3.373685 4.187872 3.835972 1.491760 17 C 3.345181 3.818030 3.822470 4.245253 2.320539 18 C 2.984633 3.760490 4.865527 5.360884 2.276077 19 H 4.751596 3.986964 4.301632 3.582729 2.258360 20 H 3.928287 4.734664 3.597398 4.436570 3.368154 21 O 3.370872 3.276958 5.654554 5.631210 1.409716 22 O 3.150770 4.515759 5.446666 6.282391 3.405648 23 O 4.692020 3.230402 6.268003 5.393746 1.219865 16 17 18 19 20 16 C 0.000000 17 C 1.384098 0.000000 18 C 2.317417 1.493172 0.000000 19 H 1.091712 2.237039 3.373373 0.000000 20 H 2.236189 1.090214 2.255536 2.754565 0.000000 21 O 2.357998 2.360626 1.409103 3.370092 3.364267 22 O 3.523846 2.506306 1.219862 4.564172 2.926659 23 O 2.505860 3.526975 3.405741 2.927718 4.557552 21 22 23 21 O 0.000000 22 O 2.236985 0.000000 23 O 2.237947 4.442165 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821081 -0.776179 1.391307 2 6 0 0.788063 0.643404 1.445156 3 6 0 1.310254 1.353230 0.399963 4 6 0 2.392905 0.800728 -0.457732 5 6 0 2.395600 -0.718042 -0.547970 6 6 0 1.349017 -1.379435 0.281777 7 1 0 1.148387 2.441504 0.326037 8 1 0 2.329314 1.246678 -1.487495 9 1 0 2.307188 -1.038975 -1.619922 10 1 0 1.236899 -2.465406 0.126900 11 1 0 0.271724 -1.350576 2.153340 12 1 0 0.201380 1.131639 2.238672 13 1 0 3.389987 -1.105011 -0.184101 14 1 0 3.373983 1.146811 -0.026205 15 6 0 -1.457165 1.148189 -0.263599 16 6 0 -0.288859 0.689407 -1.069779 17 6 0 -0.304262 -0.694592 -1.075926 18 6 0 -1.474947 -1.127808 -0.256545 19 1 0 0.236284 1.371797 -1.740899 20 1 0 0.174707 -1.381885 -1.773624 21 8 0 -2.136615 0.016573 0.231469 22 8 0 -1.937836 -2.206168 0.076526 23 8 0 -1.908046 2.235846 0.055429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511923 0.8641348 0.6545852 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 468.9257234596 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002273 0.002488 0.000081 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.554832494999E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9988 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 -0.000832109 -0.001976311 0.001094645 2 6 0.000173231 0.001281642 -0.000018300 3 6 0.006197187 0.007783632 -0.015242436 4 6 -0.000943669 -0.000062112 0.000758040 5 6 0.001705758 -0.000551238 -0.000857363 6 6 0.006339133 -0.005290494 -0.017725849 7 1 -0.000165260 -0.000101658 0.000498535 8 1 0.000121147 -0.000498703 -0.000970320 9 1 0.000202754 -0.000008062 0.000123936 10 1 0.000123676 0.000045800 0.000482895 11 1 -0.000215860 -0.000354920 -0.000151560 12 1 -0.000107457 0.000343180 -0.000150971 13 1 -0.000322134 0.000255896 0.000120160 14 1 0.000406055 -0.000005824 -0.000024097 15 6 0.002750823 0.000284301 -0.003882785 16 6 -0.006689478 -0.008033707 0.016006354 17 6 -0.007061752 0.008715779 0.017950525 18 6 0.002825285 -0.000447639 -0.002739802 19 1 0.000124541 -0.000777225 0.000614952 20 1 -0.000811809 -0.000139271 -0.000604693 21 8 -0.001784225 -0.000209316 0.002267686 22 8 -0.001063898 0.000160510 0.001251626 23 8 -0.000971938 -0.000414261 0.001198822 ------------------------------------------------------------------- Cartesian Forces: Max 0.017950525 RMS 0.004810516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018696749 RMS 0.002212001 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 14 15 16 17 18 DE= 6.19D-05 DEPred=-1.68D-04 R=-3.68D-01 Trust test=-3.68D-01 RLast= 1.57D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00579 0.00967 0.01089 0.01164 0.01277 Eigenvalues --- 0.01379 0.01611 0.01667 0.02033 0.02185 Eigenvalues --- 0.02357 0.02504 0.02826 0.03247 0.03984 Eigenvalues --- 0.04623 0.04824 0.05381 0.06147 0.07922 Eigenvalues --- 0.09554 0.09672 0.10534 0.11450 0.12949 Eigenvalues --- 0.15303 0.15479 0.15700 0.16026 0.17950 Eigenvalues --- 0.18897 0.21084 0.23401 0.24472 0.24779 Eigenvalues --- 0.24987 0.26433 0.28086 0.30456 0.30810 Eigenvalues --- 0.31022 0.31192 0.31433 0.31665 0.32994 Eigenvalues --- 0.33440 0.33572 0.33684 0.33726 0.33818 Eigenvalues --- 0.35215 0.37291 0.40607 0.43049 0.43457 Eigenvalues --- 0.50593 0.53405 0.60593 0.70996 0.97047 Eigenvalues --- 0.984871000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-1.33896574D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42470 0.64897 -0.07367 Iteration 1 RMS(Cart)= 0.00823686 RMS(Int)= 0.00011136 Iteration 2 RMS(Cart)= 0.00009831 RMS(Int)= 0.00003329 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003329 Iteration 1 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68528 0.00272 0.00157 0.00034 0.00190 2.68718 R2 2.58671 -0.00019 -0.00063 0.00000 -0.00064 2.58607 R3 2.08078 -0.00006 0.00019 -0.00036 -0.00017 2.08061 R4 2.58345 0.00019 -0.00077 0.00116 0.00039 2.58384 R5 2.08062 0.00004 0.00004 -0.00008 -0.00003 2.08059 R6 2.81121 -0.00057 -0.00021 0.00006 -0.00015 2.81105 R7 2.08385 0.00001 0.00017 -0.00051 -0.00034 2.08351 R8 4.29179 0.01386 0.00000 0.00000 0.00000 4.29179 R9 2.87513 0.00032 0.00080 -0.00026 0.00054 2.87566 R10 2.12401 -0.00117 0.00085 -0.00205 -0.00118 2.12283 R11 2.12836 0.00006 -0.00085 0.00133 0.00048 2.12884 R12 4.86348 0.00260 -0.01966 0.01447 -0.00523 4.85826 R13 2.81643 -0.00130 -0.00032 -0.00083 -0.00115 2.81527 R14 2.12112 -0.00013 0.00100 -0.00133 -0.00033 2.12079 R15 2.13041 -0.00022 -0.00022 -0.00021 -0.00043 2.12998 R16 2.08375 0.00001 -0.00042 0.00036 -0.00005 2.08370 R17 4.24482 0.01870 0.00000 0.00000 0.00000 4.24482 R18 3.99115 0.00122 -0.02662 0.02842 0.00180 3.99295 R19 2.81902 -0.00014 -0.00003 -0.00066 -0.00066 2.81836 R20 2.66398 0.00001 -0.00020 0.00087 0.00069 2.66467 R21 2.30521 -0.00030 -0.00039 0.00043 0.00004 2.30525 R22 2.61557 -0.00320 -0.00098 -0.00129 -0.00227 2.61329 R23 2.06304 0.00103 0.00152 -0.00266 -0.00114 2.06190 R24 2.82169 0.00039 -0.00015 0.00039 0.00021 2.82190 R25 2.06021 0.00081 0.00104 -0.00002 0.00102 2.06122 R26 2.66282 -0.00027 -0.00029 0.00044 0.00014 2.66296 R27 2.30520 -0.00026 -0.00056 0.00061 0.00005 2.30525 A1 2.07140 0.00063 0.00176 -0.00118 0.00057 2.07197 A2 2.07524 0.00015 -0.00158 0.00277 0.00119 2.07643 A3 2.12174 -0.00068 -0.00016 -0.00112 -0.00128 2.12046 A4 2.07243 -0.00033 0.00032 0.00003 0.00035 2.07278 A5 2.07453 0.00054 -0.00022 0.00091 0.00068 2.07521 A6 2.12269 -0.00025 0.00001 -0.00119 -0.00119 2.12150 A7 2.12462 -0.00102 -0.00075 0.00007 -0.00069 2.12393 A8 2.10319 0.00059 0.00110 0.00008 0.00117 2.10436 A9 2.02051 0.00057 0.00043 0.00092 0.00133 2.02184 A10 1.98912 0.00127 0.00081 0.00014 0.00094 1.99006 A11 1.91739 0.00002 -0.00071 0.00152 0.00081 1.91819 A12 1.87436 -0.00122 0.00143 -0.00475 -0.00330 1.87106 A13 1.15404 0.00113 0.00510 -0.00381 0.00130 1.15534 A14 1.91965 -0.00056 -0.00327 0.00532 0.00206 1.92171 A15 1.90490 -0.00015 -0.00175 0.00078 -0.00096 1.90393 A16 1.76544 -0.00012 -0.00582 0.00405 -0.00179 1.76364 A17 1.85292 0.00059 0.00382 -0.00356 0.00024 1.85316 A18 2.59208 0.00016 0.00605 -0.00251 0.00359 2.59567 A19 1.99185 0.00023 0.00103 -0.00041 0.00063 1.99249 A20 1.91976 -0.00020 -0.00153 0.00056 -0.00097 1.91879 A21 1.90188 -0.00003 0.00018 -0.00040 -0.00022 1.90165 A22 1.92782 -0.00021 -0.00077 -0.00128 -0.00206 1.92576 A23 1.86228 0.00017 0.00229 0.00006 0.00236 1.86464 A24 1.85415 0.00004 -0.00124 0.00161 0.00038 1.85452 A25 2.12531 -0.00064 -0.00002 -0.00035 -0.00037 2.12494 A26 2.10443 -0.00005 -0.00008 0.00025 0.00016 2.10459 A27 2.01557 0.00070 0.00108 0.00076 0.00182 2.01740 A28 1.89693 0.00010 -0.00017 0.00039 0.00015 1.89709 A29 2.35325 0.00012 0.00042 0.00018 0.00050 2.35375 A30 2.03279 -0.00018 -0.00036 -0.00026 -0.00071 2.03208 A31 1.87675 0.00008 -0.00016 0.00004 -0.00009 1.87667 A32 2.11380 0.00033 0.00530 -0.00268 0.00266 2.11646 A33 2.24932 -0.00047 -0.00774 0.00487 -0.00287 2.24644 A34 1.87172 0.00076 0.00065 0.00072 0.00133 1.87305 A35 2.25020 -0.00100 -0.00405 -0.00045 -0.00449 2.24571 A36 2.10915 0.00014 0.00217 -0.00071 0.00148 2.11063 A37 1.89925 -0.00048 -0.00070 -0.00048 -0.00107 1.89817 A38 2.35155 0.00037 -0.00028 0.00111 0.00100 2.35255 A39 2.03218 0.00015 0.00045 -0.00058 0.00005 2.03223 A40 1.52867 0.00410 0.00751 -0.00420 0.00328 1.53195 A41 1.94541 0.00339 0.01122 -0.00586 0.00528 1.95069 A42 1.87966 -0.00042 0.00049 -0.00037 0.00011 1.87977 D1 -0.02389 0.00073 0.00333 0.00085 0.00417 -0.01971 D2 2.94456 0.00043 0.00398 -0.00092 0.00306 2.94762 D3 -2.98441 0.00025 0.00323 -0.00184 0.00138 -2.98303 D4 -0.01596 -0.00006 0.00388 -0.00362 0.00026 -0.01570 D5 0.48842 -0.00046 -0.00779 0.00464 -0.00314 0.48528 D6 -2.95857 -0.00031 -0.00377 0.00735 0.00359 -2.95498 D7 -2.83927 0.00013 -0.00783 0.00783 0.00000 -2.83928 D8 -0.00308 0.00027 -0.00382 0.01054 0.00672 0.00365 D9 -0.47641 0.00015 0.00049 -0.00036 0.00012 -0.47629 D10 2.95769 -0.00050 -0.00275 -0.00486 -0.00762 2.95008 D11 2.84331 0.00038 -0.00017 0.00124 0.00107 2.84438 D12 -0.00577 -0.00027 -0.00340 -0.00326 -0.00667 -0.01244 D13 0.48944 -0.00070 0.00002 -0.00503 -0.00500 0.48444 D14 2.65256 -0.00049 -0.00424 0.00327 -0.00096 2.65161 D15 -1.62273 -0.00044 0.00070 -0.00275 -0.00205 -1.62478 D16 2.09492 -0.00090 -0.00496 -0.00197 -0.00695 2.08797 D17 -2.93165 -0.00005 0.00323 -0.00085 0.00239 -2.92926 D18 -0.76853 0.00016 -0.00103 0.00745 0.00643 -0.76210 D19 1.23936 0.00020 0.00391 0.00143 0.00534 1.24470 D20 -1.32617 -0.00025 -0.00175 0.00221 0.00044 -1.32574 D21 -0.04091 0.00082 -0.00381 0.00921 0.00541 -0.03550 D22 2.13693 0.00056 -0.00528 0.00765 0.00237 2.13930 D23 -2.12024 0.00048 -0.00752 0.00967 0.00215 -2.11809 D24 -2.20281 0.00030 -0.00094 0.00296 0.00203 -2.20078 D25 -0.02497 0.00004 -0.00240 0.00140 -0.00100 -0.02597 D26 2.00104 -0.00005 -0.00464 0.00342 -0.00122 1.99982 D27 2.05416 -0.00001 -0.00270 0.00379 0.00113 2.05529 D28 -2.05118 -0.00027 -0.00417 0.00223 -0.00191 -2.05309 D29 -0.02517 -0.00036 -0.00640 0.00425 -0.00212 -0.02729 D30 -1.23927 -0.00042 -0.00708 0.01176 0.00467 -1.23461 D31 0.93857 -0.00068 -0.00855 0.01020 0.00163 0.94020 D32 2.96458 -0.00076 -0.01079 0.01222 0.00141 2.96599 D33 -1.00547 -0.00133 0.00944 -0.00505 0.00437 -1.00110 D34 0.93954 0.00015 0.01281 -0.00665 0.00616 0.94569 D35 -2.47920 -0.00069 0.00152 0.00940 0.01100 -2.46820 D36 -0.43421 -0.00037 0.00802 -0.01000 -0.00198 -0.43619 D37 2.99823 -0.00040 0.00437 -0.01251 -0.00814 2.99010 D38 -2.60775 -0.00011 0.00989 -0.00941 0.00048 -2.60727 D39 0.82469 -0.00014 0.00624 -0.01192 -0.00568 0.81901 D40 1.66739 -0.00015 0.01047 -0.01070 -0.00022 1.66717 D41 -1.18335 -0.00018 0.00682 -0.01321 -0.00638 -1.18973 D42 0.02662 -0.00110 -0.01088 -0.01116 -0.02203 0.00459 D43 2.88241 -0.00138 -0.02062 -0.00305 -0.02361 2.85880 D44 -3.13865 0.00124 0.02208 0.00625 0.02830 -3.11034 D45 -0.28286 0.00095 0.01234 0.01435 0.02673 -0.25613 D46 -0.02934 0.00138 0.02154 0.00845 0.02998 0.00064 D47 3.13101 -0.00047 -0.00456 -0.00534 -0.00988 3.12113 D48 -0.01292 0.00038 -0.00372 0.00904 0.00533 -0.00759 D49 2.78269 0.00016 -0.00694 0.00754 0.00057 2.78326 D50 -2.83926 0.00051 0.00388 0.00185 0.00579 -2.83347 D51 -0.04365 0.00029 0.00065 0.00035 0.00104 -0.04262 D52 2.16209 0.00014 0.00835 -0.01379 -0.00545 2.15664 D53 2.31621 0.00034 0.00392 -0.01326 -0.00932 2.30688 D54 -1.33210 -0.00007 -0.00149 -0.00509 -0.00658 -1.33867 D55 -1.17798 0.00013 -0.00592 -0.00455 -0.01045 -1.18843 D56 -0.00481 0.00046 0.01716 -0.00412 0.01305 0.00824 D57 -3.12251 -0.00143 -0.02913 -0.00669 -0.03584 3.12484 D58 -2.83406 0.00094 0.02155 -0.00279 0.01878 -2.81528 D59 0.33142 -0.00095 -0.02474 -0.00536 -0.03010 0.30132 D60 0.02146 -0.00115 -0.02382 -0.00292 -0.02675 -0.00529 D61 -3.13909 0.00035 0.01291 -0.00086 0.01201 -3.12707 Item Value Threshold Converged? Maximum Force 0.003086 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.057803 0.001800 NO RMS Displacement 0.008218 0.001200 NO Predicted change in Energy=-1.944524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381844 0.109201 0.486210 2 6 0 0.336423 1.529767 0.530857 3 6 0 -0.863721 2.156004 0.338454 4 6 0 -1.948030 1.536061 -0.469466 5 6 0 -1.918182 0.014676 -0.482705 6 6 0 -0.781779 -0.579539 0.275540 7 1 0 -0.972839 3.233973 0.542630 8 1 0 -2.948334 1.899561 -0.110048 9 1 0 -2.893924 -0.390554 -0.104268 10 1 0 -0.818063 -1.673569 0.408250 11 1 0 1.307674 -0.404511 0.788136 12 1 0 1.223727 2.079782 0.880676 13 1 0 -1.820997 -0.340387 -1.548033 14 1 0 -1.836463 1.915900 -1.524148 15 6 0 -0.693649 1.902190 3.171254 16 6 0 -1.760707 1.374247 2.272941 17 6 0 -1.653358 -0.004450 2.264339 18 6 0 -0.507536 -0.366622 3.150803 19 1 0 -2.606600 1.994717 1.972938 20 1 0 -2.405771 -0.744936 1.989937 21 8 0 0.044068 0.815390 3.684061 22 8 0 0.006199 -1.414335 3.506470 23 8 0 -0.360570 3.012318 3.551782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421993 0.000000 3 C 2.400555 1.367310 0.000000 4 C 2.894401 2.493874 1.487545 0.000000 5 C 2.497569 2.899319 2.524178 1.521735 0.000000 6 C 1.368490 2.400986 2.737493 2.528030 1.489778 7 H 3.406251 2.149097 1.102548 2.204142 3.508398 8 H 3.827662 3.367066 2.147680 1.123353 2.180110 9 H 3.365869 3.811320 3.286744 2.177138 1.122274 10 H 2.150378 3.407232 3.830481 3.514105 2.203232 11 H 1.101009 2.179669 3.387242 3.993369 3.492406 12 H 2.178889 1.100999 2.158067 3.489780 3.999383 13 H 3.031961 3.531816 3.272183 2.168064 1.127137 14 H 3.496654 3.015555 2.114985 1.126534 2.169317 15 C 3.403080 2.858574 2.849229 3.868122 4.291108 16 C 3.063212 2.730750 2.271117 2.753556 3.076819 17 C 2.704941 3.052542 3.000020 3.151777 2.759846 18 C 2.849115 3.342555 3.794709 4.336078 3.916336 19 H 3.833579 3.310160 2.394824 2.570879 3.228725 20 H 3.280479 3.850041 3.677059 3.385430 2.632244 21 O 3.292270 3.246306 3.716775 4.662575 4.674773 22 O 3.403563 4.198936 4.851846 5.322774 4.653905 23 O 4.286840 3.436531 3.363319 4.568348 5.262043 6 7 8 9 10 6 C 0.000000 7 H 3.827625 0.000000 8 H 3.314902 2.471684 0.000000 9 H 2.154327 4.152859 2.290769 0.000000 10 H 1.102647 4.911820 4.192129 2.493592 0.000000 11 H 2.158519 4.301114 4.922305 4.295347 2.504711 12 H 3.385297 2.504263 4.291865 4.901809 4.298807 13 H 2.112483 4.226854 2.890685 1.799485 2.571049 14 H 3.252453 2.598987 1.798945 2.907579 4.201855 15 C 3.814696 2.959942 3.981275 4.563653 4.520589 16 C 2.960606 2.659566 2.713862 3.170146 3.695245 17 C 2.246264 3.730250 3.307557 2.701551 2.632251 18 C 2.896149 4.470274 4.661140 4.036199 3.053873 19 H 3.583005 2.500142 2.112976 3.175982 4.370748 20 H 2.367248 4.469866 3.420186 2.179351 2.425884 21 O 3.774369 4.092949 4.952288 4.943433 4.203466 22 O 3.428805 5.599074 5.726288 4.743023 3.216455 23 O 4.879817 3.078798 4.619929 5.600368 5.661151 11 12 13 14 15 11 H 0.000000 12 H 2.487433 0.000000 13 H 3.905174 4.585433 0.000000 14 H 4.540547 3.895484 2.256467 0.000000 15 C 3.873682 2.992426 5.345254 4.832495 0.000000 16 C 3.844943 3.367941 4.188490 3.836276 1.491410 17 C 3.332707 3.812632 3.830814 4.251341 2.319226 18 C 2.979701 3.759739 4.879029 5.369462 2.276524 19 H 4.741476 3.983928 4.297339 3.581750 2.259182 20 H 3.917893 4.731041 3.608718 4.444429 3.366623 21 O 3.386922 3.293820 5.673543 5.645614 1.410082 22 O 3.178509 4.537183 5.480877 6.308169 3.406097 23 O 4.700585 3.242596 6.275475 5.398653 1.219888 16 17 18 19 20 16 C 0.000000 17 C 1.382896 0.000000 18 C 2.317693 1.493283 0.000000 19 H 1.091110 2.233887 3.371847 0.000000 20 H 2.233189 1.090753 2.256996 2.747056 0.000000 21 O 2.358133 2.359873 1.409178 3.368203 3.362497 22 O 3.524165 2.506950 1.219888 4.560710 2.926700 23 O 2.505812 3.525577 3.405820 2.927953 4.554027 21 22 23 21 O 0.000000 22 O 2.237107 0.000000 23 O 2.237794 4.442052 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825298 -0.778397 1.389532 2 6 0 0.800288 0.642381 1.442700 3 6 0 1.323593 1.349235 0.395778 4 6 0 2.400789 0.789803 -0.464149 5 6 0 2.399652 -0.729579 -0.548735 6 6 0 1.351166 -1.385739 0.281668 7 1 0 1.162065 2.437047 0.317128 8 1 0 2.337437 1.233947 -1.494025 9 1 0 2.308390 -1.053201 -1.619454 10 1 0 1.230004 -2.470578 0.125862 11 1 0 0.274146 -1.350377 2.151957 12 1 0 0.217791 1.134978 2.236580 13 1 0 3.393760 -1.117263 -0.185573 14 1 0 3.383294 1.134066 -0.033748 15 6 0 -1.444237 1.154550 -0.251772 16 6 0 -0.284775 0.683334 -1.062886 17 6 0 -0.311569 -0.699302 -1.063626 18 6 0 -1.484939 -1.121590 -0.242180 19 1 0 0.242512 1.355990 -1.741136 20 1 0 0.160042 -1.389732 -1.764076 21 8 0 -2.147159 0.030126 0.227709 22 8 0 -1.974105 -2.194679 0.069785 23 8 0 -1.898864 2.246672 0.046069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536793 0.8594982 0.6511686 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 468.6407525924 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000885 -0.000514 0.002999 Ang= 0.36 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) = -0.556834199754E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-08 -V/T= 0.9988 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 -0.000568419 -0.001234214 0.000684742 2 6 -0.000115768 0.000887825 -0.000003154 3 6 0.006586196 0.006940511 -0.014899095 4 6 -0.000285778 0.000049949 0.000161414 5 6 0.001109039 -0.000216847 -0.000399273 6 6 0.006697568 -0.005276682 -0.017493209 7 1 -0.000067491 -0.000004042 0.000253040 8 1 -0.000149744 -0.000551583 -0.000807063 9 1 -0.000022627 -0.000067267 0.000154075 10 1 0.000133605 0.000004886 0.000166920 11 1 -0.000112273 -0.000162997 -0.000072753 12 1 -0.000054810 0.000202117 -0.000166752 13 1 -0.000185232 0.000170126 0.000106384 14 1 0.000203214 -0.000071120 -0.000066775 15 6 -0.000086867 0.000154029 0.000417840 16 6 -0.005540593 -0.007349176 0.015201363 17 6 -0.006973487 0.007462541 0.016761027 18 6 0.000116448 -0.000581547 0.000730205 19 1 -0.000063404 -0.000243474 0.000565656 20 1 -0.000384949 -0.000230451 -0.000545289 21 8 -0.000052685 0.000008348 -0.000300968 22 8 -0.000217758 0.000470763 -0.000235810 23 8 0.000035817 -0.000361696 -0.000212524 ------------------------------------------------------------------- Cartesian Forces: Max 0.017493209 RMS 0.004507450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018694352 RMS 0.002170013 Search for a local minimum. Step number 19 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 14 15 16 17 18 19 DE= -2.00D-04 DEPred=-1.94D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 2.5227D+00 2.7503D-01 Trust test= 1.03D+00 RLast= 9.17D-02 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00722 0.00983 0.01108 0.01224 0.01283 Eigenvalues --- 0.01387 0.01656 0.01965 0.02036 0.02220 Eigenvalues --- 0.02358 0.02449 0.02889 0.03234 0.04375 Eigenvalues --- 0.04657 0.04818 0.05367 0.05891 0.07635 Eigenvalues --- 0.09623 0.09693 0.10390 0.11406 0.12959 Eigenvalues --- 0.15295 0.15373 0.15728 0.15953 0.17766 Eigenvalues --- 0.18751 0.21039 0.23191 0.24497 0.24763 Eigenvalues --- 0.25011 0.26898 0.27996 0.30474 0.30852 Eigenvalues --- 0.31025 0.31170 0.31458 0.31673 0.32925 Eigenvalues --- 0.33511 0.33573 0.33686 0.33730 0.33820 Eigenvalues --- 0.35206 0.37461 0.40554 0.43055 0.43465 Eigenvalues --- 0.50620 0.53480 0.61656 0.70896 0.97071 Eigenvalues --- 0.990871000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-4.65256911D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07336 -0.04939 -0.02347 -0.00050 Iteration 1 RMS(Cart)= 0.01141683 RMS(Int)= 0.00005775 Iteration 2 RMS(Cart)= 0.00008336 RMS(Int)= 0.00001615 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001615 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68718 0.00176 0.00006 0.00206 0.00212 2.68929 R2 2.58607 -0.00004 -0.00001 0.00027 0.00027 2.58634 R3 2.08061 -0.00004 -0.00002 -0.00015 -0.00017 2.08044 R4 2.58384 -0.00012 0.00007 0.00052 0.00059 2.58443 R5 2.08059 0.00000 0.00000 0.00009 0.00009 2.08068 R6 2.81105 -0.00041 0.00000 0.00122 0.00123 2.81228 R7 2.08351 0.00005 -0.00003 0.00010 0.00007 2.08358 R8 4.29179 0.01415 0.00000 0.00000 0.00000 4.29179 R9 2.87566 0.00022 0.00000 0.00002 0.00002 2.87568 R10 2.12283 -0.00089 -0.00012 -0.00033 -0.00042 2.12241 R11 2.12884 0.00006 0.00008 0.00119 0.00127 2.13011 R12 4.85826 0.00297 0.00052 0.00102 0.00148 4.85974 R13 2.81527 -0.00082 -0.00006 -0.00057 -0.00063 2.81464 R14 2.12079 0.00010 -0.00007 0.00024 0.00017 2.12096 R15 2.12998 -0.00017 -0.00002 -0.00003 -0.00004 2.12994 R16 2.08370 0.00001 0.00002 0.00009 0.00011 2.08381 R17 4.24482 0.01869 0.00000 0.00000 0.00000 4.24482 R18 3.99295 0.00104 0.00139 0.01919 0.02061 4.01355 R19 2.81836 -0.00001 -0.00005 0.00030 0.00025 2.81860 R20 2.66467 -0.00015 0.00005 -0.00020 -0.00015 2.66452 R21 2.30525 -0.00039 0.00002 -0.00017 -0.00015 2.30510 R22 2.61329 -0.00222 -0.00010 -0.00202 -0.00212 2.61118 R23 2.06190 0.00088 -0.00014 0.00155 0.00141 2.06331 R24 2.82190 0.00012 0.00002 0.00009 0.00011 2.82201 R25 2.06122 0.00056 0.00001 0.00027 0.00028 2.06151 R26 2.66296 -0.00020 0.00002 -0.00033 -0.00031 2.66265 R27 2.30525 -0.00056 0.00003 -0.00036 -0.00034 2.30492 A1 2.07197 0.00051 -0.00004 0.00037 0.00032 2.07229 A2 2.07643 -0.00002 0.00015 0.00101 0.00116 2.07759 A3 2.12046 -0.00042 -0.00008 -0.00094 -0.00101 2.11944 A4 2.07278 -0.00014 0.00001 -0.00001 -0.00001 2.07277 A5 2.07521 0.00030 0.00005 0.00079 0.00084 2.07605 A6 2.12150 -0.00018 -0.00008 -0.00098 -0.00106 2.12044 A7 2.12393 -0.00074 -0.00001 -0.00186 -0.00187 2.12206 A8 2.10436 0.00041 0.00003 0.00060 0.00063 2.10499 A9 2.02184 0.00041 0.00007 0.00171 0.00178 2.02361 A10 1.99006 0.00093 0.00003 0.00128 0.00131 1.99136 A11 1.91819 0.00022 0.00009 0.00252 0.00260 1.92080 A12 1.87106 -0.00122 -0.00030 -0.00206 -0.00235 1.86871 A13 1.15534 0.00139 -0.00019 -0.00827 -0.00845 1.14689 A14 1.92171 -0.00047 0.00029 -0.00029 -0.00002 1.92170 A15 1.90393 -0.00007 0.00002 -0.00147 -0.00146 1.90248 A16 1.76364 -0.00006 0.00017 0.00527 0.00539 1.76903 A17 1.85316 0.00059 -0.00016 -0.00016 -0.00031 1.85285 A18 2.59567 -0.00002 -0.00005 -0.00110 -0.00120 2.59447 A19 1.99249 0.00017 -0.00001 -0.00009 -0.00011 1.99238 A20 1.91879 -0.00015 0.00001 -0.00001 0.00001 1.91879 A21 1.90165 -0.00001 -0.00002 -0.00091 -0.00094 1.90072 A22 1.92576 -0.00001 -0.00010 -0.00101 -0.00111 1.92465 A23 1.86464 -0.00005 0.00005 0.00158 0.00163 1.86628 A24 1.85452 0.00004 0.00009 0.00053 0.00061 1.85513 A25 2.12494 -0.00061 -0.00002 -0.00076 -0.00079 2.12416 A26 2.10459 0.00004 0.00001 -0.00044 -0.00043 2.10416 A27 2.01740 0.00054 0.00007 0.00178 0.00185 2.01924 A28 1.89709 -0.00014 0.00002 0.00011 0.00011 1.89720 A29 2.35375 0.00014 0.00001 0.00039 0.00039 2.35414 A30 2.03208 0.00000 -0.00004 -0.00043 -0.00048 2.03160 A31 1.87667 0.00026 0.00000 -0.00015 -0.00015 1.87651 A32 2.11646 0.00043 -0.00007 -0.00180 -0.00187 2.11459 A33 2.24644 -0.00072 0.00015 0.00057 0.00072 2.24716 A34 1.87305 0.00032 0.00005 0.00054 0.00059 1.87364 A35 2.24571 -0.00037 -0.00011 -0.00002 -0.00013 2.24558 A36 2.11063 0.00008 -0.00001 -0.00088 -0.00089 2.10974 A37 1.89817 -0.00022 -0.00003 -0.00018 -0.00023 1.89794 A38 2.35255 0.00007 0.00008 0.00014 0.00020 2.35275 A39 2.03223 0.00015 -0.00002 0.00006 0.00002 2.03225 A40 1.53195 0.00377 -0.00009 0.00289 0.00280 1.53475 A41 1.95069 0.00304 -0.00013 0.00053 0.00031 1.95100 A42 1.87977 -0.00022 -0.00002 -0.00029 -0.00030 1.87947 D1 -0.01971 0.00051 0.00012 0.00298 0.00310 -0.01661 D2 2.94762 0.00039 0.00001 0.00160 0.00161 2.94922 D3 -2.98303 0.00010 -0.00005 0.00039 0.00033 -2.98269 D4 -0.01570 -0.00002 -0.00017 -0.00099 -0.00116 -0.01686 D5 0.48528 -0.00037 0.00016 0.00021 0.00038 0.48566 D6 -2.95498 -0.00037 0.00042 0.00283 0.00326 -2.95173 D7 -2.83928 0.00009 0.00037 0.00308 0.00345 -2.83582 D8 0.00365 0.00010 0.00063 0.00570 0.00633 0.00997 D9 -0.47629 0.00016 -0.00002 -0.00232 -0.00235 -0.47864 D10 2.95008 -0.00025 -0.00038 -0.00449 -0.00488 2.94520 D11 2.84438 0.00024 0.00008 -0.00110 -0.00102 2.84336 D12 -0.01244 -0.00017 -0.00027 -0.00327 -0.00354 -0.01598 D13 0.48444 -0.00060 -0.00032 -0.00063 -0.00094 0.48350 D14 2.65161 -0.00037 0.00015 0.00190 0.00205 2.65366 D15 -1.62478 -0.00023 -0.00016 0.00188 0.00173 -1.62305 D16 2.08797 -0.00046 -0.00022 0.00146 0.00119 2.08916 D17 -2.92926 -0.00020 0.00001 0.00131 0.00133 -2.92794 D18 -0.76210 0.00003 0.00048 0.00384 0.00432 -0.75777 D19 1.24470 0.00017 0.00017 0.00381 0.00400 1.24870 D20 -1.32574 -0.00006 0.00011 0.00339 0.00346 -1.32227 D21 -0.03550 0.00068 0.00054 0.00306 0.00359 -0.03191 D22 2.13930 0.00068 0.00041 0.00165 0.00204 2.14135 D23 -2.11809 0.00064 0.00050 0.00175 0.00225 -2.11584 D24 -2.20078 0.00008 0.00017 -0.00099 -0.00081 -2.20159 D25 -0.02597 0.00008 0.00004 -0.00240 -0.00236 -0.02834 D26 1.99982 0.00004 0.00013 -0.00230 -0.00216 1.99766 D27 2.05529 -0.00032 0.00019 0.00022 0.00041 2.05571 D28 -2.05309 -0.00032 0.00006 -0.00119 -0.00114 -2.05422 D29 -0.02729 -0.00036 0.00016 -0.00109 -0.00093 -0.02823 D30 -1.23461 -0.00085 0.00067 0.00995 0.01064 -1.22397 D31 0.94020 -0.00085 0.00054 0.00853 0.00909 0.94929 D32 2.96599 -0.00089 0.00064 0.00864 0.00929 2.97529 D33 -1.00110 -0.00126 -0.00021 -0.01456 -0.01475 -1.01585 D34 0.94569 -0.00017 -0.00025 -0.01555 -0.01580 0.92990 D35 -2.46820 -0.00116 0.00069 0.00299 0.00366 -2.46454 D36 -0.43619 -0.00024 -0.00051 -0.00321 -0.00372 -0.43991 D37 2.99010 -0.00018 -0.00075 -0.00537 -0.00613 2.98397 D38 -2.60727 -0.00017 -0.00044 -0.00233 -0.00277 -2.61004 D39 0.81901 -0.00011 -0.00068 -0.00449 -0.00517 0.81384 D40 1.66717 -0.00018 -0.00052 -0.00331 -0.00382 1.66334 D41 -1.18973 -0.00012 -0.00076 -0.00547 -0.00623 -1.19596 D42 0.00459 -0.00004 -0.00115 0.00088 -0.00028 0.00431 D43 2.85880 -0.00026 -0.00084 -0.00340 -0.00423 2.85457 D44 -3.11034 -0.00004 0.00125 -0.00265 -0.00140 -3.11175 D45 -0.25613 -0.00027 0.00156 -0.00692 -0.00536 -0.26149 D46 0.00064 -0.00008 0.00134 -0.00265 -0.00131 -0.00067 D47 3.12113 -0.00007 -0.00056 0.00015 -0.00040 3.12073 D48 -0.00759 0.00013 0.00049 0.00116 0.00165 -0.00594 D49 2.78326 0.00026 0.00029 -0.00013 0.00015 2.78341 D50 -2.83347 0.00011 0.00020 0.00639 0.00659 -2.82688 D51 -0.04262 0.00023 0.00000 0.00509 0.00509 -0.03753 D52 2.15664 0.00014 -0.00067 0.01302 0.01240 2.16904 D53 2.30688 0.00044 -0.00067 0.02202 0.02131 2.32819 D54 -1.33867 0.00010 -0.00033 0.00750 0.00723 -1.33144 D55 -1.18843 0.00040 -0.00033 0.01650 0.01614 -1.17229 D56 0.00824 -0.00019 0.00032 -0.00284 -0.00252 0.00572 D57 3.12484 0.00005 -0.00146 -0.00163 -0.00310 3.12174 D58 -2.81528 -0.00018 0.00053 -0.00184 -0.00131 -2.81659 D59 0.30132 0.00005 -0.00125 -0.00064 -0.00189 0.29943 D60 -0.00529 0.00016 -0.00104 0.00337 0.00233 -0.00296 D61 -3.12707 -0.00002 0.00038 0.00241 0.00278 -3.12429 Item Value Threshold Converged? Maximum Force 0.002113 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.047059 0.001800 NO RMS Displacement 0.011413 0.001200 NO Predicted change in Energy=-3.570096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383849 0.117934 0.484668 2 6 0 0.333551 1.539641 0.523035 3 6 0 -0.869760 2.160915 0.332135 4 6 0 -1.952597 1.532304 -0.472249 5 6 0 -1.915401 0.011050 -0.482953 6 6 0 -0.777426 -0.576162 0.277732 7 1 0 -0.983782 3.238474 0.535989 8 1 0 -2.955245 1.891472 -0.115710 9 1 0 -2.889200 -0.398297 -0.103672 10 1 0 -0.809864 -1.669366 0.418486 11 1 0 1.311854 -0.392246 0.785584 12 1 0 1.219280 2.095126 0.868326 13 1 0 -1.816427 -0.344305 -1.547995 14 1 0 -1.841640 1.909624 -1.528614 15 6 0 -0.682941 1.894448 3.177645 16 6 0 -1.750225 1.376969 2.273315 17 6 0 -1.655135 -0.001498 2.263957 18 6 0 -0.518661 -0.375602 3.157569 19 1 0 -2.590720 2.006125 1.973511 20 1 0 -2.412835 -0.735025 1.984852 21 8 0 0.042196 0.800692 3.693379 22 8 0 -0.018704 -1.428368 3.517322 23 8 0 -0.340758 3.000980 3.560301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423113 0.000000 3 C 2.401785 1.367619 0.000000 4 C 2.893978 2.493415 1.488193 0.000000 5 C 2.496851 2.899377 2.525797 1.521746 0.000000 6 C 1.368631 2.402304 2.739174 2.527671 1.489445 7 H 3.407464 2.149783 1.102584 2.205938 3.510330 8 H 3.828242 3.368673 2.149979 1.123132 2.179938 9 H 3.365336 3.812412 3.289016 2.177221 1.122365 10 H 2.150296 3.408233 3.831722 3.514247 2.204223 11 H 1.100922 2.181329 3.388759 3.992828 3.490990 12 H 2.180465 1.101048 2.157758 3.489228 3.999444 13 H 3.030940 3.529989 3.272185 2.167356 1.127115 14 H 3.495176 3.012907 2.114257 1.127204 2.168739 15 C 3.397965 2.864628 2.864059 3.881353 4.297223 16 C 3.055928 2.726181 2.271116 2.757391 3.080589 17 C 2.708798 3.059541 3.004127 3.150850 2.759241 18 C 2.864001 3.366777 3.813170 4.344175 3.918390 19 H 3.824916 3.297400 2.383228 2.571663 3.235830 20 H 3.286264 3.854043 3.674101 3.374899 2.625667 21 O 3.298289 3.268335 3.738962 4.676207 4.679473 22 O 3.427840 4.230711 4.873670 5.331247 4.655275 23 O 4.277444 3.437323 3.377367 4.584375 5.269448 6 7 8 9 10 6 C 0.000000 7 H 3.828932 0.000000 8 H 3.314650 2.475033 0.000000 9 H 2.153298 4.155223 2.290753 0.000000 10 H 1.102705 4.912325 4.191370 2.492368 0.000000 11 H 2.157969 4.302833 4.922990 4.294143 2.503494 12 H 3.386948 2.504231 4.293770 4.903218 4.300137 13 H 2.113423 4.227598 2.889125 1.799951 2.576044 14 H 3.251856 2.600836 1.799095 2.907635 4.202966 15 C 3.810818 2.979137 4.001195 4.570700 4.508862 16 C 2.956925 2.659123 2.724743 3.177876 3.688471 17 C 2.246264 3.732828 3.307028 2.699265 2.627171 18 C 2.898387 4.488938 4.668075 4.031831 3.043222 19 H 3.582165 2.483425 2.123880 3.191398 4.370216 20 H 2.369400 4.464313 3.406619 2.168465 2.428170 21 O 3.772818 4.118801 4.968260 4.944517 4.189525 22 O 3.434656 5.621310 5.730927 4.734172 3.207304 23 O 4.874616 3.101024 4.645386 5.610200 5.648291 11 12 13 14 15 11 H 0.000000 12 H 2.490470 0.000000 13 H 3.903080 4.583116 0.000000 14 H 4.538573 3.892167 2.254154 0.000000 15 C 3.863953 2.998611 5.350559 4.846822 0.000000 16 C 3.836638 3.362693 4.191608 3.840149 1.491541 17 C 3.337858 3.821764 3.830732 4.250972 2.318318 18 C 2.996227 3.790194 4.881343 5.378926 2.276075 19 H 4.732171 3.968055 4.304074 3.582640 2.258769 20 H 3.927983 4.738000 3.604077 4.434510 3.365920 21 O 3.389750 3.322952 5.677808 5.661076 1.410002 22 O 3.210346 4.578733 5.483105 6.318762 3.405539 23 O 4.684460 3.240527 6.281976 5.416711 1.219807 16 17 18 19 20 16 C 0.000000 17 C 1.381774 0.000000 18 C 2.317361 1.493342 0.000000 19 H 1.091858 2.233882 3.371654 0.000000 20 H 2.232214 1.090903 2.256623 2.746940 0.000000 21 O 2.358273 2.359596 1.409014 3.367977 3.362242 22 O 3.523582 2.506948 1.219711 4.560084 2.925928 23 O 2.506062 3.524624 3.405166 2.927452 4.553381 21 22 23 21 O 0.000000 22 O 2.236831 0.000000 23 O 2.237327 4.441249 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825677 -0.758395 1.399922 2 6 0 0.818451 0.664268 1.435009 3 6 0 1.343831 1.351315 0.375611 4 6 0 2.411084 0.766258 -0.480776 5 6 0 2.394301 -0.754136 -0.542670 6 6 0 1.340306 -1.386767 0.298352 7 1 0 1.191655 2.439239 0.280990 8 1 0 2.351952 1.195504 -1.516959 9 1 0 2.296855 -1.092764 -1.608286 10 1 0 1.202169 -2.471484 0.155996 11 1 0 0.272560 -1.314785 2.172270 12 1 0 0.246195 1.174988 2.224942 13 1 0 3.385638 -1.145483 -0.175946 14 1 0 3.398793 1.105468 -0.056562 15 6 0 -1.443819 1.156481 -0.251987 16 6 0 -0.283695 0.678476 -1.058409 17 6 0 -0.316332 -0.702911 -1.055750 18 6 0 -1.495226 -1.118976 -0.238947 19 1 0 0.245281 1.348320 -1.739325 20 1 0 0.154740 -1.397093 -1.753083 21 8 0 -2.153126 0.036296 0.227781 22 8 0 -1.991554 -2.189172 0.070947 23 8 0 -1.894483 2.250927 0.043001 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544059 0.8559347 0.6489788 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 468.3871905229 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003979 -0.000808 0.002667 Ang= 0.56 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) = -0.557313404682E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9988 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 -0.000763233 -0.000410361 0.000311929 2 6 -0.000482447 0.000054379 0.000250996 3 6 0.006601676 0.005993235 -0.015021998 4 6 0.000152993 0.000542046 -0.000202220 5 6 0.000898570 -0.000100895 -0.000207639 6 6 0.007267747 -0.005136831 -0.017192162 7 1 -0.000060750 -0.000122807 0.000040192 8 1 -0.000044183 -0.000472766 -0.000527950 9 1 -0.000079194 -0.000031160 -0.000014270 10 1 0.000109916 0.000041297 -0.000048454 11 1 -0.000077814 0.000017913 0.000057737 12 1 -0.000055017 0.000023433 -0.000181273 13 1 -0.000135484 0.000054540 0.000181736 14 1 0.000082243 -0.000123934 0.000222942 15 6 0.000206987 0.000261377 0.000248570 16 6 -0.006437849 -0.005747984 0.015428279 17 6 -0.006974074 0.006329769 0.016681572 18 6 0.000112224 -0.000422275 0.000420995 19 1 0.000147290 -0.000550789 0.000683575 20 1 -0.000295282 -0.000224538 -0.000548529 21 8 -0.000067949 0.000071931 -0.000187915 22 8 -0.000086697 0.000160261 -0.000216262 23 8 -0.000019672 -0.000205843 -0.000179849 ------------------------------------------------------------------- Cartesian Forces: Max 0.017192162 RMS 0.004446938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018609640 RMS 0.002136562 Search for a local minimum. Step number 20 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 14 15 16 17 18 19 20 DE= -4.79D-05 DEPred=-3.57D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 2.5227D+00 1.5837D-01 Trust test= 1.34D+00 RLast= 5.28D-02 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00584 0.01005 0.01103 0.01172 0.01275 Eigenvalues --- 0.01448 0.01635 0.01996 0.02031 0.02199 Eigenvalues --- 0.02349 0.02392 0.02762 0.03300 0.04247 Eigenvalues --- 0.04582 0.04816 0.05375 0.05961 0.07519 Eigenvalues --- 0.09674 0.09689 0.10086 0.11407 0.12886 Eigenvalues --- 0.15319 0.15367 0.15751 0.15983 0.18171 Eigenvalues --- 0.18698 0.20962 0.23060 0.24606 0.24749 Eigenvalues --- 0.25017 0.27053 0.28658 0.30730 0.30974 Eigenvalues --- 0.31129 0.31152 0.31605 0.32081 0.33050 Eigenvalues --- 0.33574 0.33692 0.33705 0.33806 0.34992 Eigenvalues --- 0.37648 0.38047 0.40615 0.43129 0.43600 Eigenvalues --- 0.50191 0.53437 0.56403 0.71313 0.97084 Eigenvalues --- 0.989421000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.58978087D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43566 -0.13137 -0.10836 -0.25469 0.05876 Iteration 1 RMS(Cart)= 0.00946653 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00006183 RMS(Int)= 0.00002142 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002142 Iteration 1 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68929 0.00057 0.00114 -0.00070 0.00044 2.68974 R2 2.58634 -0.00039 0.00000 -0.00040 -0.00040 2.58594 R3 2.08044 -0.00006 -0.00020 -0.00010 -0.00030 2.08014 R4 2.58443 -0.00041 0.00059 -0.00080 -0.00021 2.58421 R5 2.08068 -0.00009 0.00000 -0.00025 -0.00025 2.08042 R6 2.81228 -0.00097 0.00050 -0.00211 -0.00160 2.81067 R7 2.08358 -0.00011 -0.00016 -0.00039 -0.00055 2.08303 R8 4.29179 0.01390 0.00000 0.00000 0.00000 4.29179 R9 2.87568 0.00022 -0.00007 0.00118 0.00111 2.87679 R10 2.12241 -0.00082 -0.00090 0.00001 -0.00088 2.12153 R11 2.13011 -0.00024 0.00093 -0.00024 0.00069 2.13079 R12 4.85974 0.00344 0.00497 0.01304 0.01799 4.87773 R13 2.81464 -0.00069 -0.00065 -0.00061 -0.00126 2.81338 R14 2.12096 0.00008 -0.00035 0.00046 0.00012 2.12108 R15 2.12994 -0.00020 -0.00014 -0.00031 -0.00045 2.12949 R16 2.08381 -0.00005 0.00013 -0.00019 -0.00005 2.08376 R17 4.24482 0.01861 0.00000 0.00000 0.00000 4.24482 R18 4.01355 0.00089 0.01720 0.01975 0.03695 4.05050 R19 2.81860 0.00011 -0.00009 0.00066 0.00057 2.81917 R20 2.66452 -0.00002 0.00028 -0.00026 0.00002 2.66454 R21 2.30510 -0.00025 0.00007 -0.00039 -0.00031 2.30479 R22 2.61118 -0.00119 -0.00149 -0.00123 -0.00273 2.60845 R23 2.06331 0.00007 -0.00031 -0.00151 -0.00182 2.06149 R24 2.82201 0.00009 0.00021 -0.00016 0.00005 2.82206 R25 2.06151 0.00050 0.00024 0.00101 0.00125 2.06275 R26 2.66265 0.00003 0.00005 -0.00010 -0.00004 2.66261 R27 2.30492 -0.00024 0.00005 -0.00041 -0.00036 2.30456 A1 2.07229 0.00047 -0.00016 0.00068 0.00051 2.07280 A2 2.07759 -0.00019 0.00140 -0.00061 0.00080 2.07839 A3 2.11944 -0.00023 -0.00087 0.00001 -0.00086 2.11858 A4 2.07277 0.00007 0.00003 0.00090 0.00093 2.07371 A5 2.07605 0.00005 0.00069 0.00004 0.00074 2.07679 A6 2.12044 -0.00012 -0.00089 -0.00028 -0.00118 2.11926 A7 2.12206 -0.00048 -0.00081 -0.00004 -0.00086 2.12120 A8 2.10499 0.00035 0.00038 0.00036 0.00074 2.10573 A9 2.02361 0.00020 0.00110 -0.00009 0.00102 2.02463 A10 1.99136 0.00061 0.00065 -0.00006 0.00058 1.99194 A11 1.92080 0.00029 0.00157 0.00125 0.00281 1.92361 A12 1.86871 -0.00112 -0.00257 -0.00097 -0.00353 1.86518 A13 1.14689 0.00161 -0.00436 -0.00376 -0.00812 1.13877 A14 1.92170 -0.00028 0.00174 0.00036 0.00206 1.92376 A15 1.90248 -0.00008 -0.00050 -0.00082 -0.00136 1.90112 A16 1.76903 0.00005 0.00325 0.00275 0.00597 1.77500 A17 1.85285 0.00056 -0.00115 0.00019 -0.00092 1.85193 A18 2.59447 -0.00014 -0.00093 -0.00068 -0.00176 2.59271 A19 1.99238 0.00013 -0.00008 0.00094 0.00085 1.99323 A20 1.91879 -0.00015 0.00004 0.00004 0.00009 1.91888 A21 1.90072 0.00006 -0.00054 -0.00045 -0.00098 1.89974 A22 1.92465 0.00012 -0.00102 0.00002 -0.00100 1.92365 A23 1.86628 -0.00016 0.00094 -0.00014 0.00081 1.86709 A24 1.85513 -0.00002 0.00074 -0.00054 0.00020 1.85533 A25 2.12416 -0.00061 -0.00047 -0.00123 -0.00170 2.12246 A26 2.10416 0.00015 -0.00010 0.00012 0.00002 2.10418 A27 2.01924 0.00044 0.00114 0.00124 0.00239 2.02163 A28 1.89720 -0.00015 0.00014 -0.00027 -0.00017 1.89703 A29 2.35414 0.00004 0.00023 0.00018 0.00038 2.35452 A30 2.03160 0.00011 -0.00033 0.00010 -0.00026 2.03134 A31 1.87651 0.00016 -0.00007 -0.00019 -0.00026 1.87625 A32 2.11459 0.00033 -0.00143 -0.00090 -0.00233 2.11226 A33 2.24716 -0.00044 0.00169 0.00092 0.00262 2.24978 A34 1.87364 0.00024 0.00060 0.00064 0.00124 1.87487 A35 2.24558 -0.00028 -0.00048 -0.00031 -0.00080 2.24478 A36 2.10974 0.00011 -0.00045 0.00090 0.00045 2.11019 A37 1.89794 -0.00020 -0.00033 -0.00045 -0.00083 1.89711 A38 2.35275 -0.00001 0.00057 -0.00020 0.00031 2.35306 A39 2.03225 0.00022 -0.00004 0.00065 0.00054 2.03279 A40 1.53475 0.00354 -0.00019 -0.00376 -0.00394 1.53081 A41 1.95100 0.00283 -0.00164 -0.00593 -0.00759 1.94342 A42 1.87947 -0.00004 -0.00023 0.00027 0.00004 1.87951 D1 -0.01661 0.00034 0.00190 0.00009 0.00199 -0.01463 D2 2.94922 0.00036 0.00076 0.00420 0.00496 2.95418 D3 -2.98269 0.00001 -0.00033 -0.00043 -0.00077 -2.98346 D4 -0.01686 0.00002 -0.00147 0.00368 0.00221 -0.01465 D5 0.48566 -0.00037 0.00121 -0.00163 -0.00042 0.48525 D6 -2.95173 -0.00040 0.00377 -0.00088 0.00288 -2.94884 D7 -2.83582 -0.00002 0.00374 -0.00115 0.00258 -2.83324 D8 0.00997 -0.00005 0.00630 -0.00041 0.00588 0.01586 D9 -0.47864 0.00025 -0.00103 0.00139 0.00036 -0.47828 D10 2.94520 -0.00010 -0.00410 0.00043 -0.00366 2.94154 D11 2.84336 0.00022 -0.00003 -0.00287 -0.00290 2.84046 D12 -0.01598 -0.00014 -0.00310 -0.00382 -0.00692 -0.02290 D13 0.48350 -0.00073 -0.00235 -0.00212 -0.00446 0.47904 D14 2.65366 -0.00042 0.00166 -0.00071 0.00095 2.65461 D15 -1.62305 -0.00022 -0.00030 -0.00037 -0.00064 -1.62368 D16 2.08916 -0.00025 -0.00067 -0.00047 -0.00117 2.08799 D17 -2.92794 -0.00037 0.00050 -0.00114 -0.00064 -2.92858 D18 -0.75777 -0.00005 0.00450 0.00027 0.00477 -0.75301 D19 1.24870 0.00015 0.00254 0.00061 0.00318 1.25189 D20 -1.32227 0.00012 0.00217 0.00051 0.00265 -1.31962 D21 -0.03191 0.00070 0.00468 0.00091 0.00559 -0.02632 D22 2.14135 0.00084 0.00330 0.00167 0.00497 2.14632 D23 -2.11584 0.00077 0.00391 0.00079 0.00470 -2.11114 D24 -2.20159 0.00008 0.00077 -0.00098 -0.00022 -2.20181 D25 -0.02834 0.00022 -0.00061 -0.00022 -0.00084 -0.02917 D26 1.99766 0.00015 0.00000 -0.00110 -0.00111 1.99656 D27 2.05571 -0.00039 0.00146 -0.00094 0.00051 2.05622 D28 -2.05422 -0.00025 0.00008 -0.00018 -0.00011 -2.05433 D29 -0.02823 -0.00032 0.00069 -0.00106 -0.00038 -0.02860 D30 -1.22397 -0.00111 0.00813 0.00392 0.01208 -1.21189 D31 0.94929 -0.00097 0.00675 0.00469 0.01146 0.96075 D32 2.97529 -0.00104 0.00736 0.00381 0.01119 2.98648 D33 -1.01585 -0.00058 -0.00704 -0.00511 -0.01214 -1.02799 D34 0.92990 0.00013 -0.00781 -0.00644 -0.01427 0.91562 D35 -2.46454 -0.00115 0.00496 0.00283 0.00776 -2.45678 D36 -0.43991 -0.00016 -0.00462 0.00099 -0.00363 -0.44354 D37 2.98397 -0.00010 -0.00687 0.00044 -0.00644 2.97753 D38 -2.61004 -0.00016 -0.00381 0.00021 -0.00359 -2.61363 D39 0.81384 -0.00010 -0.00606 -0.00034 -0.00641 0.80744 D40 1.66334 -0.00011 -0.00468 0.00091 -0.00377 1.65958 D41 -1.19596 -0.00005 -0.00694 0.00036 -0.00658 -1.20254 D42 0.00431 -0.00005 -0.00326 -0.00114 -0.00440 -0.00009 D43 2.85457 0.00000 -0.00233 -0.00147 -0.00380 2.85077 D44 -3.11175 -0.00010 -0.00041 -0.00141 -0.00182 -3.11356 D45 -0.26149 -0.00005 0.00052 -0.00173 -0.00122 -0.26270 D46 -0.00067 -0.00001 0.00088 0.00185 0.00273 0.00206 D47 3.12073 0.00003 -0.00137 0.00206 0.00070 3.12142 D48 -0.00594 0.00009 0.00414 0.00000 0.00413 -0.00181 D49 2.78341 0.00034 0.00304 0.00407 0.00711 2.79052 D50 -2.82688 -0.00015 0.00386 0.00078 0.00463 -2.82225 D51 -0.03753 0.00010 0.00276 0.00485 0.00761 -0.02992 D52 2.16904 0.00011 0.00014 0.00372 0.00391 2.17295 D53 2.32819 0.00017 0.00348 0.00648 0.00992 2.33811 D54 -1.33144 0.00033 0.00077 0.00302 0.00384 -1.32760 D55 -1.17229 0.00039 0.00412 0.00578 0.00985 -1.16244 D56 0.00572 -0.00010 -0.00373 0.00115 -0.00258 0.00314 D57 3.12174 0.00012 -0.00188 0.00055 -0.00132 3.12042 D58 -2.81659 -0.00023 -0.00270 -0.00226 -0.00496 -2.82155 D59 0.29943 -0.00001 -0.00085 -0.00285 -0.00370 0.29573 D60 -0.00296 0.00006 0.00165 -0.00185 -0.00020 -0.00316 D61 -3.12429 -0.00011 0.00017 -0.00137 -0.00120 -3.12549 Item Value Threshold Converged? Maximum Force 0.001080 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.042909 0.001800 NO RMS Displacement 0.009464 0.001200 NO Predicted change in Energy=-2.905936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382767 0.124100 0.490042 2 6 0 0.327576 1.545984 0.523488 3 6 0 -0.876970 2.163581 0.329274 4 6 0 -1.956156 1.528809 -0.473605 5 6 0 -1.911211 0.007176 -0.483880 6 6 0 -0.774990 -0.575082 0.281914 7 1 0 -0.995545 3.240472 0.532492 8 1 0 -2.961340 1.885007 -0.122736 9 1 0 -2.884595 -0.407145 -0.108773 10 1 0 -0.804362 -1.667520 0.428936 11 1 0 1.311902 -0.382559 0.792833 12 1 0 1.211496 2.106395 0.865007 13 1 0 -1.806100 -0.346725 -1.548567 14 1 0 -1.842247 1.905202 -1.530373 15 6 0 -0.670594 1.889457 3.176652 16 6 0 -1.745674 1.380641 2.276150 17 6 0 -1.659583 0.003049 2.264074 18 6 0 -0.525413 -0.381914 3.156044 19 1 0 -2.581358 2.017432 1.982588 20 1 0 -2.422338 -0.724745 1.981180 21 8 0 0.045819 0.789525 3.691469 22 8 0 -0.033622 -1.439012 3.513696 23 8 0 -0.318051 2.992756 3.558711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423348 0.000000 3 C 2.402555 1.367507 0.000000 4 C 2.893508 2.491971 1.487344 0.000000 5 C 2.494901 2.897393 2.526056 1.522331 0.000000 6 C 1.368421 2.402693 2.740971 2.528304 1.488779 7 H 3.407833 2.149888 1.102294 2.205628 3.510792 8 H 3.828753 3.368903 2.150934 1.122666 2.181615 9 H 3.363994 3.812153 3.291060 2.177847 1.122428 10 H 2.150096 3.408348 3.833085 3.515357 2.205211 11 H 1.100762 2.181909 3.389525 3.992167 3.488602 12 H 2.181028 1.100913 2.156843 3.487049 3.997188 13 H 3.027993 3.525384 3.269741 2.166954 1.126877 14 H 3.493578 3.009238 2.111115 1.127567 2.168503 15 C 3.382887 2.855449 2.867978 3.886786 4.299024 16 C 3.049482 2.719839 2.271117 2.761776 3.087324 17 C 2.707959 3.059263 3.003970 3.148140 2.759454 18 C 2.861540 3.372644 3.820179 4.344219 3.914189 19 H 3.820790 3.288332 2.379022 2.581184 3.251721 20 H 3.288259 3.852675 3.668704 3.364788 2.621733 21 O 3.287166 3.269207 3.747523 4.679987 4.677133 22 O 3.429167 4.240520 4.881645 5.329415 4.647302 23 O 4.258763 3.423822 3.380708 4.591960 5.272038 6 7 8 9 10 6 C 0.000000 7 H 3.830130 0.000000 8 H 3.316008 2.476078 0.000000 9 H 2.152039 4.157504 2.293479 0.000000 10 H 1.102678 4.912806 4.192535 2.490993 0.000000 11 H 2.157133 4.303306 4.923487 4.292328 2.502423 12 H 3.387690 2.503543 4.293858 4.903477 4.300730 13 H 2.113290 4.225611 2.889325 1.799947 2.580406 14 H 3.251958 2.599089 1.798394 2.907642 4.204811 15 C 3.803204 2.987042 4.016653 4.579322 4.496657 16 C 2.957035 2.657445 2.736217 3.190795 3.686401 17 C 2.246264 3.730983 3.306539 2.701725 2.624870 18 C 2.891406 4.497303 4.671517 4.028077 3.027824 19 H 3.588368 2.472531 2.143435 3.216258 4.376119 20 H 2.371426 4.456163 3.395260 2.163898 2.432311 21 O 3.763103 4.131672 4.979081 4.945825 4.171810 22 O 3.426429 5.631203 5.730993 4.723884 3.187790 23 O 4.865764 3.111007 4.665526 5.621113 5.634728 11 12 13 14 15 11 H 0.000000 12 H 2.492024 0.000000 13 H 3.899407 4.577010 0.000000 14 H 4.536495 3.886344 2.252290 0.000000 15 C 3.843818 2.988817 5.349539 4.850681 0.000000 16 C 3.828560 3.356024 4.197130 3.843710 1.491843 17 C 3.338108 3.824206 3.831454 4.248456 2.317203 18 C 2.993408 3.802287 4.875937 5.378425 2.276100 19 H 4.725774 3.955078 4.319642 3.591626 2.256808 20 H 3.933676 4.739826 3.603021 4.425396 3.366276 21 O 3.373253 3.328939 5.672622 5.663670 1.410012 22 O 3.213973 4.597367 5.473690 6.316449 3.405589 23 O 4.658280 3.221986 6.280979 5.422612 1.219641 16 17 18 19 20 16 C 0.000000 17 C 1.380331 0.000000 18 C 2.317294 1.493368 0.000000 19 H 1.090893 2.233078 3.370574 0.000000 20 H 2.231038 1.091563 2.257469 2.746784 0.000000 21 O 2.358388 2.358897 1.408991 3.366019 3.363020 22 O 3.523221 2.506959 1.219520 4.558756 2.926559 23 O 2.506389 3.523370 3.404928 2.925402 4.553728 21 22 23 21 O 0.000000 22 O 2.237027 0.000000 23 O 2.237018 4.441114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815829 -0.742253 1.404401 2 6 0 0.820487 0.680941 1.424842 3 6 0 1.353599 1.353664 0.360272 4 6 0 2.417054 0.751151 -0.487216 5 6 0 2.391532 -0.770373 -0.529741 6 6 0 1.329464 -1.386776 0.311997 7 1 0 1.207892 2.440962 0.252554 8 1 0 2.367207 1.169358 -1.527888 9 1 0 2.297969 -1.122193 -1.591490 10 1 0 1.180211 -2.471220 0.179324 11 1 0 0.257317 -1.286691 2.181143 12 1 0 0.253454 1.205168 2.209488 13 1 0 3.378715 -1.161692 -0.152659 14 1 0 3.405111 1.088595 -0.061445 15 6 0 -1.441353 1.156644 -0.251875 16 6 0 -0.283459 0.676655 -1.060879 17 6 0 -0.316622 -0.703266 -1.055086 18 6 0 -1.496268 -1.118757 -0.239028 19 1 0 0.241964 1.346448 -1.743049 20 1 0 0.157690 -1.399035 -1.749666 21 8 0 -2.152670 0.037485 0.227338 22 8 0 -1.993165 -2.188378 0.071187 23 8 0 -1.890304 2.251459 0.043669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553346 0.8566861 0.6490851 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 468.4659976505 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002780 0.000347 0.001279 Ang= 0.35 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) = -0.557653743220E-01 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 0.9988 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 -0.000475706 -0.000266434 -0.000001264 2 6 -0.000184536 0.000016616 0.000069895 3 6 0.006793792 0.005692007 -0.014529823 4 6 0.000183115 0.000177915 -0.000983966 5 6 0.000153638 0.000257935 -0.000130524 6 6 0.007600533 -0.005038639 -0.016985621 7 1 0.000007079 0.000087392 -0.000077024 8 1 -0.000114894 -0.000572266 -0.000136083 9 1 -0.000152340 0.000050494 -0.000106291 10 1 0.000050882 0.000034464 -0.000209829 11 1 0.000046735 0.000095332 0.000220871 12 1 0.000054183 -0.000045880 0.000004518 13 1 -0.000102177 -0.000045180 0.000068907 14 1 -0.000106607 -0.000204957 0.000177171 15 6 0.000014950 0.000000036 0.000584020 16 6 -0.005979235 -0.004544089 0.015768802 17 6 -0.007534057 0.004549435 0.016593218 18 6 0.000022342 0.000001642 0.000128912 19 1 -0.000483347 -0.000279430 0.000260613 20 1 0.000007298 -0.000005768 -0.000339928 21 8 0.000085958 0.000053912 -0.000151402 22 8 0.000027093 -0.000141589 -0.000068708 23 8 0.000085301 0.000127049 -0.000156466 ------------------------------------------------------------------- Cartesian Forces: Max 0.016985621 RMS 0.004377560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018814633 RMS 0.002162813 Search for a local minimum. Step number 21 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 14 15 16 17 18 19 20 21 DE= -3.40D-05 DEPred=-2.91D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.08D-02 DXNew= 2.5227D+00 1.8233D-01 Trust test= 1.17D+00 RLast= 6.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00497 0.00983 0.01091 0.01143 0.01266 Eigenvalues --- 0.01447 0.01616 0.01962 0.02054 0.02231 Eigenvalues --- 0.02355 0.02461 0.02734 0.03323 0.04317 Eigenvalues --- 0.04569 0.04843 0.05434 0.06018 0.07486 Eigenvalues --- 0.09626 0.09696 0.09974 0.11620 0.12869 Eigenvalues --- 0.15360 0.15525 0.15743 0.16051 0.18207 Eigenvalues --- 0.19020 0.20998 0.22947 0.24544 0.24770 Eigenvalues --- 0.25012 0.27160 0.28871 0.30707 0.30905 Eigenvalues --- 0.31124 0.31150 0.31613 0.32006 0.33098 Eigenvalues --- 0.33584 0.33698 0.33727 0.33794 0.34585 Eigenvalues --- 0.36851 0.40022 0.40545 0.43139 0.43941 Eigenvalues --- 0.45058 0.53926 0.56600 0.75211 0.97090 Eigenvalues --- 0.995751000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.95621977D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45571 -0.40969 -0.17795 0.06782 0.06411 Iteration 1 RMS(Cart)= 0.00587730 RMS(Int)= 0.00001970 Iteration 2 RMS(Cart)= 0.00003033 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68974 0.00029 0.00027 0.00056 0.00083 2.69056 R2 2.58594 -0.00007 -0.00019 0.00015 -0.00004 2.58590 R3 2.08014 0.00006 -0.00010 0.00028 0.00018 2.08032 R4 2.58421 -0.00015 -0.00022 0.00042 0.00020 2.58441 R5 2.08042 0.00002 -0.00011 0.00022 0.00011 2.08054 R6 2.81067 -0.00022 -0.00069 0.00090 0.00021 2.81088 R7 2.08303 0.00007 -0.00019 0.00020 0.00001 2.08304 R8 4.29179 0.01419 0.00000 0.00000 0.00000 4.29179 R9 2.87679 -0.00023 0.00053 -0.00051 0.00002 2.87681 R10 2.12153 -0.00074 -0.00019 -0.00031 -0.00048 2.12105 R11 2.13079 -0.00025 0.00020 -0.00001 0.00019 2.13099 R12 4.87773 0.00358 0.00658 0.00967 0.01621 4.89394 R13 2.81338 -0.00023 -0.00052 -0.00007 -0.00058 2.81280 R14 2.12108 0.00008 0.00022 -0.00013 0.00009 2.12118 R15 2.12949 -0.00006 -0.00019 0.00002 -0.00017 2.12932 R16 2.08376 -0.00006 -0.00007 -0.00011 -0.00018 2.08358 R17 4.24482 0.01881 0.00000 0.00000 0.00000 4.24482 R18 4.05050 0.00066 0.01425 0.01323 0.02750 4.07800 R19 2.81917 0.00027 0.00036 0.00021 0.00057 2.81974 R20 2.66454 0.00008 -0.00009 0.00013 0.00004 2.66458 R21 2.30479 0.00009 -0.00020 0.00015 -0.00005 2.30473 R22 2.60845 0.00024 -0.00120 0.00081 -0.00039 2.60806 R23 2.06149 0.00058 -0.00046 0.00059 0.00013 2.06162 R24 2.82206 0.00009 -0.00001 -0.00006 -0.00006 2.82199 R25 2.06275 0.00009 0.00060 -0.00008 0.00053 2.06328 R26 2.66261 0.00018 -0.00008 0.00018 0.00011 2.66271 R27 2.30456 0.00011 -0.00025 0.00025 0.00000 2.30455 A1 2.07280 0.00035 0.00040 0.00006 0.00046 2.07326 A2 2.07839 -0.00028 0.00008 -0.00049 -0.00041 2.07798 A3 2.11858 -0.00003 -0.00031 0.00010 -0.00021 2.11837 A4 2.07371 -0.00006 0.00042 -0.00040 0.00002 2.07373 A5 2.07679 -0.00001 0.00027 -0.00004 0.00023 2.07702 A6 2.11926 0.00007 -0.00044 0.00032 -0.00013 2.11914 A7 2.12120 -0.00030 -0.00048 -0.00016 -0.00064 2.12056 A8 2.10573 0.00022 0.00037 0.00008 0.00045 2.10618 A9 2.02463 0.00014 0.00043 -0.00010 0.00033 2.02496 A10 1.99194 0.00053 0.00031 0.00023 0.00054 1.99249 A11 1.92361 0.00035 0.00120 0.00157 0.00278 1.92638 A12 1.86518 -0.00100 -0.00114 0.00076 -0.00037 1.86481 A13 1.13877 0.00169 -0.00353 -0.00196 -0.00548 1.13329 A14 1.92376 -0.00039 0.00030 -0.00152 -0.00123 1.92253 A15 1.90112 -0.00011 -0.00080 -0.00070 -0.00151 1.89961 A16 1.77500 0.00008 0.00243 0.00133 0.00374 1.77874 A17 1.85193 0.00061 0.00002 -0.00034 -0.00032 1.85161 A18 2.59271 -0.00017 -0.00052 -0.00039 -0.00094 2.59177 A19 1.99323 -0.00003 0.00044 -0.00014 0.00030 1.99353 A20 1.91888 -0.00019 -0.00005 -0.00051 -0.00055 1.91833 A21 1.89974 0.00015 -0.00044 0.00039 -0.00005 1.89968 A22 1.92365 0.00031 -0.00036 0.00042 0.00006 1.92371 A23 1.86709 -0.00019 0.00046 0.00034 0.00080 1.86789 A24 1.85533 -0.00005 -0.00008 -0.00051 -0.00059 1.85474 A25 2.12246 -0.00031 -0.00077 0.00030 -0.00046 2.12200 A26 2.10418 0.00012 -0.00004 0.00016 0.00012 2.10430 A27 2.02163 0.00016 0.00109 -0.00015 0.00093 2.02257 A28 1.89703 -0.00011 -0.00011 -0.00005 -0.00014 1.89689 A29 2.35452 -0.00003 0.00018 -0.00015 0.00005 2.35457 A30 2.03134 0.00015 -0.00009 0.00021 0.00014 2.03148 A31 1.87625 0.00005 -0.00014 -0.00008 -0.00022 1.87603 A32 2.11226 0.00030 -0.00082 0.00016 -0.00066 2.11160 A33 2.24978 -0.00032 0.00065 0.00005 0.00070 2.25047 A34 1.87487 -0.00003 0.00053 -0.00006 0.00046 1.87534 A35 2.24478 -0.00007 -0.00034 -0.00094 -0.00128 2.24350 A36 2.11019 0.00017 0.00027 0.00114 0.00141 2.11160 A37 1.89711 -0.00001 -0.00036 0.00005 -0.00029 1.89682 A38 2.35306 -0.00010 0.00001 -0.00005 -0.00002 2.35304 A39 2.03279 0.00011 0.00031 0.00000 0.00034 2.03313 A40 1.53081 0.00368 -0.00123 -0.00215 -0.00338 1.52742 A41 1.94342 0.00297 -0.00278 -0.00357 -0.00638 1.93704 A42 1.87951 0.00011 0.00005 0.00014 0.00019 1.87970 D1 -0.01463 0.00030 0.00097 0.00071 0.00168 -0.01295 D2 2.95418 0.00027 0.00249 -0.00002 0.00247 2.95666 D3 -2.98346 0.00007 -0.00011 0.00286 0.00276 -2.98071 D4 -0.01465 0.00004 0.00142 0.00213 0.00355 -0.01111 D5 0.48525 -0.00026 -0.00079 -0.00022 -0.00100 0.48425 D6 -2.94884 -0.00038 0.00056 0.00100 0.00156 -2.94728 D7 -2.83324 -0.00006 0.00036 -0.00248 -0.00212 -2.83536 D8 0.01586 -0.00017 0.00171 -0.00126 0.00044 0.01630 D9 -0.47828 0.00024 0.00012 -0.00049 -0.00037 -0.47865 D10 2.94154 -0.00001 -0.00134 0.00029 -0.00105 2.94048 D11 2.84046 0.00028 -0.00152 0.00030 -0.00122 2.83925 D12 -0.02290 0.00002 -0.00298 0.00108 -0.00190 -0.02480 D13 0.47904 -0.00063 -0.00151 0.00015 -0.00136 0.47768 D14 2.65461 -0.00046 0.00009 -0.00044 -0.00036 2.65425 D15 -1.62368 -0.00012 0.00009 0.00036 0.00046 -1.62322 D16 2.08799 -0.00004 -0.00030 0.00078 0.00047 2.08846 D17 -2.92858 -0.00036 -0.00012 -0.00056 -0.00067 -2.92925 D18 -0.75301 -0.00020 0.00148 -0.00116 0.00032 -0.75268 D19 1.25189 0.00014 0.00149 -0.00035 0.00115 1.25303 D20 -1.31962 0.00022 0.00110 0.00007 0.00115 -1.31847 D21 -0.02632 0.00061 0.00162 0.00021 0.00183 -0.02449 D22 2.14632 0.00085 0.00143 0.00026 0.00169 2.14801 D23 -2.11114 0.00077 0.00106 -0.00041 0.00064 -2.11049 D24 -2.20181 0.00006 -0.00047 -0.00084 -0.00130 -2.20311 D25 -0.02917 0.00029 -0.00065 -0.00079 -0.00144 -0.03061 D26 1.99656 0.00021 -0.00102 -0.00146 -0.00248 1.99407 D27 2.05622 -0.00040 -0.00019 0.00083 0.00064 2.05686 D28 -2.05433 -0.00016 -0.00038 0.00088 0.00051 -2.05382 D29 -0.02860 -0.00024 -0.00075 0.00021 -0.00054 -0.02914 D30 -1.21189 -0.00129 0.00451 0.00182 0.00632 -1.20557 D31 0.96075 -0.00106 0.00432 0.00187 0.00619 0.96694 D32 2.98648 -0.00114 0.00395 0.00120 0.00514 2.99162 D33 -1.02799 -0.00030 -0.00543 -0.00057 -0.00599 -1.03398 D34 0.91562 0.00033 -0.00623 -0.00095 -0.00719 0.90843 D35 -2.45678 -0.00128 0.00256 0.00097 0.00353 -2.45325 D36 -0.44354 -0.00018 -0.00059 -0.00022 -0.00081 -0.44434 D37 2.97753 -0.00007 -0.00171 -0.00142 -0.00314 2.97439 D38 -2.61363 -0.00015 -0.00057 0.00023 -0.00034 -2.61398 D39 0.80744 -0.00004 -0.00170 -0.00098 -0.00268 0.80476 D40 1.65958 -0.00014 -0.00055 0.00042 -0.00012 1.65946 D41 -1.20254 -0.00003 -0.00167 -0.00078 -0.00245 -1.20499 D42 -0.00009 0.00005 -0.00036 -0.00174 -0.00210 -0.00219 D43 2.85077 0.00007 -0.00119 -0.00134 -0.00252 2.84825 D44 -3.11356 -0.00013 -0.00238 -0.00220 -0.00459 -3.11816 D45 -0.26270 -0.00011 -0.00322 -0.00180 -0.00501 -0.26772 D46 0.00206 -0.00007 -0.00045 0.00093 0.00048 0.00254 D47 3.12142 0.00007 0.00116 0.00129 0.00245 3.12387 D48 -0.00181 -0.00001 0.00097 0.00177 0.00275 0.00094 D49 2.79052 0.00022 0.00250 0.00249 0.00498 2.79551 D50 -2.82225 -0.00018 0.00222 0.00131 0.00354 -2.81871 D51 -0.02992 0.00005 0.00375 0.00203 0.00577 -0.02415 D52 2.17295 0.00020 0.00382 0.00097 0.00483 2.17778 D53 2.33811 0.00025 0.00677 0.00203 0.00877 2.34688 D54 -1.32760 0.00033 0.00257 0.00145 0.00406 -1.32354 D55 -1.16244 0.00038 0.00552 0.00250 0.00800 -1.15444 D56 0.00314 -0.00003 -0.00128 -0.00126 -0.00254 0.00060 D57 3.12042 0.00011 0.00085 -0.00164 -0.00079 3.11963 D58 -2.82155 -0.00019 -0.00252 -0.00143 -0.00395 -2.82550 D59 0.29573 -0.00005 -0.00038 -0.00181 -0.00220 0.29353 D60 -0.00316 0.00006 0.00105 0.00015 0.00120 -0.00197 D61 -3.12549 -0.00005 -0.00064 0.00046 -0.00019 -3.12568 Item Value Threshold Converged? Maximum Force 0.000976 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.026807 0.001800 NO RMS Displacement 0.005886 0.001200 NO Predicted change in Energy=-1.322991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.382213 0.127369 0.492922 2 6 0 0.324431 1.549645 0.523878 3 6 0 -0.881184 2.164814 0.327867 4 6 0 -1.958118 1.526143 -0.475147 5 6 0 -1.909137 0.004621 -0.484893 6 6 0 -0.773500 -0.574724 0.283374 7 1 0 -1.002526 3.241612 0.529957 8 1 0 -2.965659 1.878389 -0.127885 9 1 0 -2.882482 -0.411603 -0.111648 10 1 0 -0.801295 -1.666670 0.433607 11 1 0 1.311476 -0.376824 0.799752 12 1 0 1.207325 2.112508 0.864212 13 1 0 -1.801941 -0.349249 -1.549288 14 1 0 -1.843354 1.900956 -1.532494 15 6 0 -0.663579 1.887078 3.178852 16 6 0 -1.742529 1.384412 2.279027 17 6 0 -1.661094 0.006780 2.263205 18 6 0 -0.528981 -0.385131 3.154706 19 1 0 -2.576553 2.025392 1.989635 20 1 0 -2.426571 -0.716730 1.975642 21 8 0 0.048156 0.782963 3.691255 22 8 0 -0.041820 -1.445172 3.509968 23 8 0 -0.303866 2.988307 3.560109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423785 0.000000 3 C 2.403039 1.367612 0.000000 4 C 2.893246 2.491713 1.487453 0.000000 5 C 2.494288 2.897161 2.526598 1.522341 0.000000 6 C 1.368400 2.403381 2.742015 2.528304 1.488471 7 H 3.408427 2.150257 1.102297 2.205951 3.511405 8 H 3.828801 3.370098 2.152855 1.122412 2.180527 9 H 3.363663 3.812438 3.291852 2.177486 1.122478 10 H 2.150066 3.408825 3.833775 3.515413 2.205486 11 H 1.100856 2.182120 3.389743 3.992104 3.488288 12 H 2.181615 1.100974 2.156913 3.486794 3.996949 13 H 3.027923 3.524950 3.269864 2.166856 1.126788 14 H 3.493003 3.008550 2.111003 1.127669 2.167459 15 C 3.377052 2.852879 2.872735 3.893304 4.303265 16 C 3.047106 2.716648 2.271116 2.766233 3.093677 17 C 2.706205 3.057450 3.001816 3.145673 2.759270 18 C 2.859725 3.375342 3.823256 4.344104 3.911959 19 H 3.820594 3.284888 2.378064 2.589761 3.263778 20 H 3.286370 3.848648 3.661513 3.355041 2.615783 21 O 3.281879 3.270537 3.753074 4.683627 4.677288 22 O 3.428594 4.244974 4.884905 5.327481 4.641948 23 O 4.250094 3.418070 3.385089 4.599757 5.276487 6 7 8 9 10 6 C 0.000000 7 H 3.831145 0.000000 8 H 3.315488 2.478916 0.000000 9 H 2.151850 4.158350 2.291560 0.000000 10 H 1.102582 4.913349 4.191322 2.490750 0.000000 11 H 2.157066 4.303542 4.923452 4.291986 2.502312 12 H 3.388548 2.504005 4.295680 4.904076 4.301414 13 H 2.113571 4.225707 2.887386 1.799518 2.582395 14 H 3.251300 2.599625 1.798056 2.906290 4.204686 15 C 3.802151 2.994377 4.029163 4.586378 4.492712 16 C 2.959707 2.656322 2.744684 3.200077 3.687898 17 C 2.246264 3.728538 3.304863 2.703102 2.624332 18 C 2.887955 4.501868 4.672936 4.026008 3.020079 19 H 3.594848 2.467268 2.157986 3.232326 4.382246 20 H 2.369933 4.448189 3.383797 2.158179 2.433470 21 O 3.759267 4.140374 4.986870 4.947494 4.163477 22 O 3.421103 5.636432 5.729648 4.717386 3.176454 23 O 4.863408 3.119954 4.681705 5.629427 5.629499 11 12 13 14 15 11 H 0.000000 12 H 2.492344 0.000000 13 H 3.900271 4.576124 0.000000 14 H 4.536585 3.885305 2.250648 0.000000 15 C 3.832260 2.984738 5.352788 4.856835 0.000000 16 C 3.823238 3.351636 4.202988 3.847685 1.492143 17 C 3.335418 3.823493 3.831670 4.245992 2.317103 18 C 2.988839 3.807798 4.873323 5.378068 2.276321 19 H 4.722630 3.948658 4.331618 3.599786 2.256732 20 H 3.933351 4.737623 3.598658 4.415817 3.366850 21 O 3.361826 3.332197 5.671689 5.667034 1.410034 22 O 3.212172 4.606244 5.467645 6.314152 3.405895 23 O 4.642522 3.212255 6.284063 5.430190 1.219612 16 17 18 19 20 16 C 0.000000 17 C 1.380127 0.000000 18 C 2.317498 1.493335 0.000000 19 H 1.090963 2.233316 3.370544 0.000000 20 H 2.230416 1.091841 2.258540 2.746256 0.000000 21 O 2.358533 2.358669 1.409047 3.365745 3.364028 22 O 3.523375 2.506917 1.219518 4.558629 2.927767 23 O 2.506671 3.523283 3.405159 2.925526 4.554527 21 22 23 21 O 0.000000 22 O 2.237308 0.000000 23 O 2.237110 4.441500 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811539 -0.732691 1.406583 2 6 0 0.820313 0.691009 1.419460 3 6 0 1.356937 1.356579 0.352027 4 6 0 2.420230 0.745859 -0.489961 5 6 0 2.392027 -0.775872 -0.522579 6 6 0 1.326531 -1.385074 0.319524 7 1 0 1.213967 2.443536 0.237391 8 1 0 2.375766 1.155910 -1.533843 9 1 0 2.301005 -1.133913 -1.582521 10 1 0 1.173120 -2.469431 0.191767 11 1 0 0.248004 -1.270983 2.184114 12 1 0 0.254346 1.221297 2.200882 13 1 0 3.377695 -1.166408 -0.141012 14 1 0 3.408398 1.082703 -0.063702 15 6 0 -1.444226 1.155011 -0.252508 16 6 0 -0.285345 0.677251 -1.061972 17 6 0 -0.314592 -0.702543 -1.053999 18 6 0 -1.494416 -1.120720 -0.239633 19 1 0 0.236822 1.348113 -1.745700 20 1 0 0.165220 -1.397210 -1.746339 21 8 0 -2.153245 0.034291 0.226529 22 8 0 -1.988828 -2.191507 0.070524 23 8 0 -1.893968 2.248907 0.045111 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2558008 0.8566914 0.6488405 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 468.4674628472 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001352 0.000266 -0.000166 Ang= 0.16 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) = -0.557872133345E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 0.9988 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 -0.000396696 0.000037571 -0.000000694 2 6 -0.000257418 -0.000224795 -0.000041668 3 6 0.006722291 0.005461916 -0.014548888 4 6 0.000314344 0.000090476 -0.001142440 5 6 -0.000067288 0.000219625 -0.000131994 6 6 0.007873182 -0.004828124 -0.016876633 7 1 0.000036540 0.000060258 -0.000142591 8 1 -0.000056348 -0.000366407 0.000156472 9 1 -0.000160414 0.000009021 -0.000109856 10 1 0.000048337 -0.000025708 -0.000267383 11 1 0.000019842 0.000135000 0.000154914 12 1 0.000001603 -0.000114824 0.000043650 13 1 -0.000030904 -0.000078066 0.000026090 14 1 -0.000096600 -0.000087559 0.000211997 15 6 0.000007153 -0.000120641 0.000375374 16 6 -0.005900613 -0.004308454 0.015823999 17 6 -0.007899165 0.004274729 0.016699410 18 6 0.000050696 0.000119883 -0.000101015 19 1 -0.000431525 -0.000341561 0.000099215 20 1 0.000135449 0.000040618 -0.000089725 21 8 0.000044977 0.000035140 -0.000057196 22 8 0.000008511 -0.000103598 -0.000009371 23 8 0.000034045 0.000115501 -0.000071667 ------------------------------------------------------------------- Cartesian Forces: Max 0.016876633 RMS 0.004378599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019007984 RMS 0.002179621 Search for a local minimum. Step number 22 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 14 15 16 17 18 19 20 21 22 DE= -2.18D-05 DEPred=-1.32D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.23D-02 DXNew= 2.5227D+00 1.2676D-01 Trust test= 1.65D+00 RLast= 4.23D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00424 0.00965 0.01108 0.01125 0.01271 Eigenvalues --- 0.01412 0.01601 0.02005 0.02066 0.02192 Eigenvalues --- 0.02360 0.02550 0.02691 0.03266 0.04313 Eigenvalues --- 0.04533 0.04874 0.05385 0.06161 0.07309 Eigenvalues --- 0.09115 0.09715 0.09779 0.11593 0.12771 Eigenvalues --- 0.15338 0.15570 0.15716 0.16037 0.17758 Eigenvalues --- 0.18705 0.21150 0.22384 0.24652 0.24969 Eigenvalues --- 0.25045 0.26294 0.28262 0.30390 0.30767 Eigenvalues --- 0.31088 0.31156 0.31484 0.31866 0.32114 Eigenvalues --- 0.33382 0.33582 0.33701 0.33774 0.33876 Eigenvalues --- 0.35894 0.38668 0.41579 0.41994 0.43154 Eigenvalues --- 0.45296 0.53696 0.57722 0.76135 0.97098 Eigenvalues --- 0.997181000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.90423179D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.22755 -1.20274 -0.27347 0.24907 -0.00041 Iteration 1 RMS(Cart)= 0.00707490 RMS(Int)= 0.00002237 Iteration 2 RMS(Cart)= 0.00003657 RMS(Int)= 0.00000764 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000764 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69056 -0.00018 0.00050 -0.00095 -0.00044 2.69012 R2 2.58590 -0.00014 -0.00013 -0.00056 -0.00068 2.58522 R3 2.08032 0.00000 0.00025 -0.00014 0.00011 2.08043 R4 2.58441 -0.00031 0.00009 -0.00059 -0.00050 2.58391 R5 2.08054 -0.00004 0.00011 -0.00023 -0.00012 2.08042 R6 2.81088 -0.00036 -0.00009 -0.00059 -0.00069 2.81019 R7 2.08304 0.00003 -0.00002 -0.00005 -0.00007 2.08297 R8 4.29179 0.01429 0.00000 0.00000 0.00000 4.29179 R9 2.87681 -0.00022 0.00005 0.00007 0.00011 2.87692 R10 2.12105 -0.00065 -0.00051 0.00019 -0.00032 2.12073 R11 2.13099 -0.00024 -0.00006 -0.00024 -0.00030 2.13069 R12 4.89394 0.00353 0.01997 0.00603 0.02601 4.91995 R13 2.81280 -0.00007 -0.00059 0.00032 -0.00027 2.81253 R14 2.12118 0.00010 0.00008 0.00027 0.00034 2.12152 R15 2.12932 0.00000 -0.00021 0.00015 -0.00006 2.12926 R16 2.08358 -0.00001 -0.00025 0.00001 -0.00024 2.08334 R17 4.24482 0.01901 0.00000 0.00000 0.00000 4.24482 R18 4.07800 0.00047 0.02955 0.00787 0.03744 4.11545 R19 2.81974 0.00013 0.00065 -0.00024 0.00041 2.82015 R20 2.66458 0.00002 0.00009 -0.00018 -0.00010 2.66448 R21 2.30473 0.00009 -0.00004 -0.00003 -0.00007 2.30467 R22 2.60806 0.00048 -0.00002 0.00009 0.00007 2.60813 R23 2.06162 0.00046 -0.00024 -0.00045 -0.00069 2.06093 R24 2.82199 0.00000 -0.00010 -0.00033 -0.00044 2.82156 R25 2.06328 -0.00010 0.00061 -0.00035 0.00026 2.06354 R26 2.66271 0.00012 0.00021 -0.00013 0.00008 2.66279 R27 2.30455 0.00009 0.00007 -0.00010 -0.00003 2.30452 A1 2.07326 0.00029 0.00050 0.00003 0.00054 2.07380 A2 2.07798 -0.00027 -0.00077 -0.00038 -0.00115 2.07682 A3 2.11837 0.00001 -0.00003 0.00049 0.00045 2.11882 A4 2.07373 -0.00001 0.00005 0.00003 0.00009 2.07381 A5 2.07702 -0.00008 0.00009 -0.00046 -0.00037 2.07665 A6 2.11914 0.00008 0.00008 0.00017 0.00025 2.11939 A7 2.12056 -0.00017 -0.00034 0.00016 -0.00018 2.12038 A8 2.10618 0.00014 0.00042 -0.00018 0.00024 2.10642 A9 2.02496 0.00007 0.00000 -0.00035 -0.00036 2.02461 A10 1.99249 0.00045 0.00035 -0.00024 0.00013 1.99261 A11 1.92638 0.00027 0.00283 -0.00043 0.00239 1.92878 A12 1.86481 -0.00106 0.00004 -0.00018 -0.00014 1.86467 A13 1.13329 0.00170 -0.00483 -0.00205 -0.00688 1.12641 A14 1.92253 -0.00028 -0.00145 -0.00014 -0.00159 1.92093 A15 1.89961 0.00000 -0.00152 0.00057 -0.00095 1.89866 A16 1.77874 0.00006 0.00340 0.00021 0.00363 1.78237 A17 1.85161 0.00061 -0.00034 0.00050 0.00016 1.85178 A18 2.59177 -0.00024 -0.00089 -0.00030 -0.00119 2.59058 A19 1.99353 -0.00020 0.00042 -0.00027 0.00015 1.99368 A20 1.91833 -0.00010 -0.00068 0.00024 -0.00044 1.91789 A21 1.89968 0.00021 0.00014 0.00009 0.00023 1.89992 A22 1.92371 0.00036 0.00032 0.00019 0.00052 1.92423 A23 1.86789 -0.00018 0.00060 -0.00021 0.00039 1.86828 A24 1.85474 -0.00008 -0.00087 -0.00004 -0.00091 1.85383 A25 2.12200 -0.00020 -0.00042 0.00007 -0.00035 2.12164 A26 2.10430 0.00009 0.00025 -0.00023 0.00002 2.10432 A27 2.02257 0.00007 0.00075 -0.00044 0.00031 2.02288 A28 1.89689 -0.00005 -0.00021 0.00004 -0.00017 1.89672 A29 2.35457 -0.00004 -0.00002 -0.00003 -0.00006 2.35451 A30 2.03148 0.00010 0.00028 -0.00003 0.00025 2.03173 A31 1.87603 0.00003 -0.00024 0.00006 -0.00018 1.87585 A32 2.11160 0.00029 -0.00040 0.00145 0.00104 2.11265 A33 2.25047 -0.00031 0.00074 -0.00264 -0.00190 2.24857 A34 1.87534 -0.00013 0.00045 -0.00019 0.00026 1.87560 A35 2.24350 0.00009 -0.00156 -0.00083 -0.00240 2.24111 A36 2.11160 0.00008 0.00196 0.00045 0.00241 2.11402 A37 1.89682 0.00007 -0.00032 0.00022 -0.00010 1.89672 A38 2.35304 -0.00009 -0.00006 -0.00007 -0.00014 2.35290 A39 2.03313 0.00002 0.00043 -0.00014 0.00028 2.03341 A40 1.52742 0.00369 -0.00495 0.00049 -0.00447 1.52296 A41 1.93704 0.00301 -0.00809 0.00001 -0.00802 1.92902 A42 1.87970 0.00008 0.00031 -0.00012 0.00019 1.87989 D1 -0.01295 0.00026 0.00134 0.00135 0.00270 -0.01025 D2 2.95666 0.00022 0.00276 -0.00025 0.00251 2.95917 D3 -2.98071 0.00005 0.00328 0.00041 0.00369 -2.97702 D4 -0.01111 0.00000 0.00470 -0.00119 0.00351 -0.00760 D5 0.48425 -0.00020 -0.00133 -0.00063 -0.00196 0.48228 D6 -2.94728 -0.00038 0.00118 -0.00320 -0.00202 -2.94931 D7 -2.83536 -0.00001 -0.00339 0.00025 -0.00315 -2.83851 D8 0.01630 -0.00018 -0.00088 -0.00233 -0.00321 0.01309 D9 -0.47865 0.00020 0.00014 -0.00130 -0.00116 -0.47981 D10 2.94048 0.00000 -0.00018 0.00034 0.00016 2.94065 D11 2.83925 0.00026 -0.00131 0.00040 -0.00091 2.83834 D12 -0.02480 0.00006 -0.00163 0.00204 0.00041 -0.02439 D13 0.47768 -0.00058 -0.00154 0.00025 -0.00130 0.47638 D14 2.65425 -0.00039 -0.00093 -0.00047 -0.00141 2.65284 D15 -1.62322 -0.00012 0.00012 -0.00020 -0.00008 -1.62330 D16 2.08846 0.00001 0.00025 -0.00028 -0.00001 2.08845 D17 -2.92925 -0.00038 -0.00117 -0.00130 -0.00247 -2.93172 D18 -0.75268 -0.00018 -0.00056 -0.00201 -0.00258 -0.75526 D19 1.25303 0.00008 0.00049 -0.00174 -0.00125 1.25178 D20 -1.31847 0.00022 0.00062 -0.00183 -0.00119 -1.31966 D21 -0.02449 0.00059 0.00149 0.00048 0.00196 -0.02253 D22 2.14801 0.00083 0.00169 0.00072 0.00241 2.15042 D23 -2.11049 0.00080 0.00035 0.00086 0.00121 -2.10929 D24 -2.20311 0.00011 -0.00140 0.00135 -0.00005 -2.20316 D25 -0.03061 0.00035 -0.00120 0.00159 0.00040 -0.03020 D26 1.99407 0.00032 -0.00254 0.00173 -0.00080 1.99327 D27 2.05686 -0.00047 0.00070 0.00050 0.00119 2.05805 D28 -2.05382 -0.00023 0.00090 0.00075 0.00164 -2.05218 D29 -0.02914 -0.00026 -0.00044 0.00088 0.00044 -0.02871 D30 -1.20557 -0.00132 0.00542 0.00265 0.00806 -1.19751 D31 0.96694 -0.00108 0.00562 0.00290 0.00851 0.97545 D32 2.99162 -0.00111 0.00428 0.00304 0.00730 2.99892 D33 -1.03398 -0.00041 -0.00399 0.00060 -0.00340 -1.03737 D34 0.90843 0.00014 -0.00525 0.00016 -0.00510 0.90333 D35 -2.45325 -0.00134 0.00362 0.00428 0.00788 -2.44537 D36 -0.44434 -0.00018 -0.00015 -0.00027 -0.00042 -0.44476 D37 2.97439 -0.00003 -0.00249 0.00217 -0.00032 2.97407 D38 -2.61398 -0.00018 0.00018 -0.00054 -0.00036 -2.61434 D39 0.80476 -0.00002 -0.00216 0.00190 -0.00026 0.80450 D40 1.65946 -0.00018 0.00071 -0.00047 0.00024 1.65969 D41 -1.20499 -0.00002 -0.00163 0.00196 0.00034 -1.20466 D42 -0.00219 0.00008 -0.00263 0.00270 0.00008 -0.00211 D43 2.84825 0.00004 -0.00215 -0.00136 -0.00352 2.84473 D44 -3.11816 -0.00003 -0.00532 0.00368 -0.00163 -3.11979 D45 -0.26772 -0.00007 -0.00484 -0.00038 -0.00523 -0.27295 D46 0.00254 -0.00005 0.00099 -0.00181 -0.00082 0.00172 D47 3.12387 0.00004 0.00312 -0.00259 0.00053 3.12440 D48 0.00094 -0.00008 0.00307 -0.00241 0.00066 0.00160 D49 2.79551 0.00007 0.00626 -0.00410 0.00215 2.79766 D50 -2.81871 -0.00018 0.00282 0.00111 0.00393 -2.81478 D51 -0.02415 -0.00003 0.00601 -0.00058 0.00543 -0.01872 D52 2.17778 0.00010 0.00294 0.00538 0.00832 2.18610 D53 2.34688 0.00017 0.00571 0.00526 0.01096 2.35784 D54 -1.32354 0.00014 0.00328 0.00109 0.00436 -1.31918 D55 -1.15444 0.00022 0.00605 0.00097 0.00701 -1.14743 D56 0.00060 0.00005 -0.00255 0.00137 -0.00118 -0.00058 D57 3.11963 0.00007 -0.00025 0.00133 0.00109 3.12072 D58 -2.82550 -0.00009 -0.00464 0.00320 -0.00144 -2.82694 D59 0.29353 -0.00007 -0.00233 0.00317 0.00083 0.29436 D60 -0.00197 0.00000 0.00088 0.00034 0.00122 -0.00075 D61 -3.12568 -0.00002 -0.00094 0.00037 -0.00058 -3.12625 Item Value Threshold Converged? Maximum Force 0.000821 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.025913 0.001800 NO RMS Displacement 0.007092 0.001200 NO Predicted change in Energy=-1.602973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380019 0.129992 0.497447 2 6 0 0.319733 1.552003 0.524729 3 6 0 -0.886387 2.164565 0.325522 4 6 0 -1.960186 1.522687 -0.478458 5 6 0 -1.907279 0.001230 -0.487315 6 6 0 -0.772964 -0.574997 0.284960 7 1 0 -1.010002 3.241643 0.524513 8 1 0 -2.970187 1.870760 -0.134704 9 1 0 -2.881320 -0.416923 -0.117509 10 1 0 -0.798480 -1.666765 0.435951 11 1 0 1.309123 -0.370819 0.810442 12 1 0 1.201255 2.116872 0.865088 13 1 0 -1.796359 -0.353127 -1.551133 14 1 0 -1.843984 1.896189 -1.535942 15 6 0 -0.655537 1.885657 3.184187 16 6 0 -1.737794 1.390774 2.283665 17 6 0 -1.661648 0.012877 2.262420 18 6 0 -0.530722 -0.387153 3.151432 19 1 0 -2.571549 2.034070 2.000063 20 1 0 -2.431404 -0.704650 1.970792 21 8 0 0.052382 0.776606 3.691049 22 8 0 -0.047146 -1.450629 3.501229 23 8 0 -0.290153 2.984023 3.568186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423550 0.000000 3 C 2.402672 1.367348 0.000000 4 C 2.892845 2.491039 1.487090 0.000000 5 C 2.493605 2.896327 2.526448 1.522402 0.000000 6 C 1.368039 2.403249 2.742209 2.528356 1.488327 7 H 3.408118 2.150135 1.102260 2.205360 3.511293 8 H 3.828025 3.370464 2.154147 1.122241 2.179278 9 H 3.363573 3.812595 3.292433 2.177351 1.122660 10 H 2.149646 3.408629 3.833929 3.515438 2.205462 11 H 1.100913 2.181231 3.388744 3.991868 3.488242 12 H 2.181120 1.100910 2.156770 3.486099 3.995987 13 H 3.027657 3.523715 3.269351 2.167059 1.126757 14 H 3.492895 3.007740 2.110466 1.127510 2.166678 15 C 3.372434 2.852226 2.881501 3.904975 4.312522 16 C 3.043893 2.711691 2.271116 2.774200 3.104494 17 C 2.701342 3.051942 2.997059 3.143416 2.760708 18 C 2.853160 3.373895 3.824072 4.343611 3.909760 19 H 3.820357 3.281541 2.379262 2.603526 3.280357 20 H 3.281992 3.840877 3.650532 3.343935 2.610606 21 O 3.274836 3.270826 3.759587 4.689548 4.679765 22 O 3.421043 4.243813 4.884574 5.323367 4.634271 23 O 4.245475 3.418372 3.397333 4.615175 5.287649 6 7 8 9 10 6 C 0.000000 7 H 3.831490 0.000000 8 H 3.314459 2.481171 0.000000 9 H 2.152239 4.159223 2.289474 0.000000 10 H 1.102455 4.913762 4.189993 2.491314 0.000000 11 H 2.157059 4.302323 4.922446 4.292206 2.502341 12 H 3.388252 2.504148 4.296636 4.904389 4.301048 13 H 2.113718 4.224812 2.886142 1.799025 2.582617 14 H 3.251081 2.598317 1.797902 2.904911 4.204293 15 C 3.804487 3.006362 4.046340 4.599694 4.493655 16 C 2.964789 2.655186 2.756390 3.215751 3.693901 17 C 2.246264 3.724230 3.303060 2.708577 2.627212 18 C 2.882815 4.505394 4.674168 4.026434 3.013791 19 H 3.603293 2.464530 2.177800 3.253835 4.391629 20 H 2.368388 4.436816 3.369887 2.155507 2.438820 21 O 3.756257 4.151147 4.996947 4.953406 4.158088 22 O 3.411441 5.639623 5.726762 4.711301 3.163408 23 O 4.866138 3.138231 4.704607 5.644902 5.630197 11 12 13 14 15 11 H 0.000000 12 H 2.490629 0.000000 13 H 3.901457 4.574354 0.000000 14 H 4.537282 3.884215 2.249871 0.000000 15 C 3.819194 2.979825 5.360680 4.867457 0.000000 16 C 3.815403 3.343290 4.213110 3.854364 1.492358 17 C 3.328805 3.817793 3.833444 4.243544 2.317158 18 C 2.977504 3.807526 4.870022 5.376782 2.276470 19 H 4.717872 3.940695 4.348635 3.612714 2.257273 20 H 3.930572 4.730727 3.595943 4.405293 3.366857 21 O 3.345726 3.332009 5.672267 5.671958 1.409983 22 O 3.200905 4.608124 5.458079 6.308955 3.406091 23 O 4.627937 3.206709 6.293858 5.445172 1.219577 16 17 18 19 20 16 C 0.000000 17 C 1.380163 0.000000 18 C 2.317556 1.493104 0.000000 19 H 1.090600 2.232034 3.369414 0.000000 20 H 2.229302 1.091978 2.259935 2.742460 0.000000 21 O 2.358530 2.358424 1.409089 3.365363 3.364906 22 O 3.523397 2.506614 1.219502 4.557328 2.929745 23 O 2.506810 3.523312 3.405346 2.926805 4.554440 21 22 23 21 O 0.000000 22 O 2.237523 0.000000 23 O 2.237212 4.441809 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807831 -0.723937 1.405482 2 6 0 0.817379 0.699556 1.413884 3 6 0 1.357257 1.361424 0.346129 4 6 0 2.423351 0.748066 -0.489737 5 6 0 2.396909 -0.773887 -0.515561 6 6 0 1.328124 -1.380540 0.323956 7 1 0 1.215466 2.448081 0.227602 8 1 0 2.383554 1.151584 -1.536165 9 1 0 2.311897 -1.136444 -1.574660 10 1 0 1.176164 -2.465448 0.200305 11 1 0 0.238543 -1.258340 2.181584 12 1 0 0.249287 1.232244 2.192035 13 1 0 3.381299 -1.161850 -0.128208 14 1 0 3.409736 1.086846 -0.061306 15 6 0 -1.453575 1.150200 -0.251913 16 6 0 -0.290560 0.681385 -1.061072 17 6 0 -0.309798 -0.698624 -1.053688 18 6 0 -1.487281 -1.125995 -0.241131 19 1 0 0.225470 1.354473 -1.746692 20 1 0 0.177969 -1.387576 -1.746395 21 8 0 -2.154317 0.023915 0.226098 22 8 0 -1.973391 -2.200707 0.068509 23 8 0 -1.910694 2.240609 0.047119 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570448 0.8563036 0.6482317 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 468.4645969743 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000559 0.000409 -0.001851 Ang= 0.23 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) = -0.558104709725E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9988 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 0.000121198 -0.000028841 -0.000005991 2 6 0.000068721 -0.000054733 0.000020433 3 6 0.006504238 0.005833078 -0.014504973 4 6 0.000095487 -0.000313261 -0.001124583 5 6 -0.000293254 0.000113538 -0.000145144 6 6 0.007684873 -0.004904204 -0.017001484 7 1 0.000049073 0.000106733 -0.000130904 8 1 0.000007188 -0.000155563 0.000408998 9 1 -0.000048982 0.000000568 -0.000078243 10 1 -0.000020212 -0.000102864 -0.000155537 11 1 0.000023043 0.000046279 0.000070327 12 1 0.000033312 -0.000050370 0.000081137 13 1 0.000029159 -0.000069854 0.000000975 14 1 -0.000096859 0.000047350 0.000111280 15 6 -0.000039525 -0.000147184 0.000034846 16 6 -0.005829744 -0.004527168 0.015799363 17 6 -0.008254379 0.004184911 0.016826615 18 6 0.000096618 0.000115907 -0.000296682 19 1 -0.000464345 -0.000048778 -0.000195335 20 1 0.000260787 -0.000036788 0.000100430 21 8 0.000022066 0.000022144 0.000081015 22 8 0.000030688 -0.000136725 0.000114847 23 8 0.000020849 0.000105825 -0.000011390 ------------------------------------------------------------------- Cartesian Forces: Max 0.017001484 RMS 0.004397166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019142003 RMS 0.002193773 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -2.33D-05 DEPred=-1.60D-05 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 2.5227D+00 1.6465D-01 Trust test= 1.45D+00 RLast= 5.49D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00417 0.00974 0.01097 0.01166 0.01267 Eigenvalues --- 0.01361 0.01588 0.02037 0.02061 0.02174 Eigenvalues --- 0.02367 0.02475 0.02740 0.03202 0.04327 Eigenvalues --- 0.04591 0.04873 0.05163 0.06257 0.06873 Eigenvalues --- 0.08744 0.09718 0.09856 0.11532 0.12645 Eigenvalues --- 0.15059 0.15441 0.15670 0.15987 0.16296 Eigenvalues --- 0.18231 0.21120 0.21495 0.24352 0.24757 Eigenvalues --- 0.25039 0.25708 0.27912 0.30559 0.30741 Eigenvalues --- 0.31093 0.31177 0.31464 0.31721 0.32555 Eigenvalues --- 0.33232 0.33583 0.33701 0.33779 0.33998 Eigenvalues --- 0.35452 0.38773 0.41607 0.42297 0.43155 Eigenvalues --- 0.45483 0.53534 0.60231 0.72946 0.97098 Eigenvalues --- 0.995731000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.47557957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35180 0.02485 -0.70862 0.20924 0.12272 Iteration 1 RMS(Cart)= 0.00289209 RMS(Int)= 0.00001758 Iteration 2 RMS(Cart)= 0.00000569 RMS(Int)= 0.00001735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001735 Iteration 1 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69012 0.00010 -0.00025 0.00062 0.00037 2.69049 R2 2.58522 0.00033 -0.00016 0.00010 -0.00006 2.58516 R3 2.08043 0.00002 0.00023 -0.00009 0.00014 2.08057 R4 2.58391 0.00007 -0.00010 0.00023 0.00013 2.58404 R5 2.08042 0.00003 0.00007 -0.00002 0.00006 2.08048 R6 2.81019 0.00006 0.00022 0.00058 0.00079 2.81099 R7 2.08297 0.00008 0.00015 0.00007 0.00022 2.08319 R8 4.29179 0.01443 0.00000 0.00000 0.00000 4.29179 R9 2.87692 -0.00017 -0.00032 0.00032 0.00001 2.87693 R10 2.12073 -0.00056 0.00005 0.00008 0.00010 2.12083 R11 2.13069 -0.00010 -0.00042 -0.00007 -0.00049 2.13020 R12 4.91995 0.00327 0.00910 0.00237 0.01151 4.93146 R13 2.81253 0.00007 0.00018 -0.00014 0.00004 2.81257 R14 2.12152 0.00002 0.00010 0.00005 0.00015 2.12167 R15 2.12926 0.00002 0.00007 -0.00006 0.00001 2.12927 R16 2.08334 0.00008 -0.00015 0.00028 0.00013 2.08347 R17 4.24482 0.01914 0.00000 0.00000 0.00000 4.24482 R18 4.11545 0.00021 0.00873 0.00201 0.01073 4.12617 R19 2.82015 -0.00004 0.00014 -0.00042 -0.00028 2.81987 R20 2.66448 0.00004 -0.00001 -0.00002 -0.00002 2.66446 R21 2.30467 0.00010 0.00008 -0.00003 0.00005 2.30471 R22 2.60813 0.00079 0.00104 0.00033 0.00137 2.60950 R23 2.06093 0.00063 0.00024 0.00043 0.00067 2.06160 R24 2.82156 0.00004 -0.00021 0.00025 0.00004 2.82160 R25 2.06354 -0.00019 -0.00016 -0.00009 -0.00025 2.06329 R26 2.66279 0.00011 0.00012 0.00008 0.00020 2.66299 R27 2.30452 0.00016 0.00015 0.00002 0.00017 2.30469 A1 2.07380 0.00019 0.00015 -0.00009 0.00006 2.07385 A2 2.07682 -0.00014 -0.00097 0.00030 -0.00067 2.07615 A3 2.11882 -0.00002 0.00049 -0.00012 0.00037 2.11919 A4 2.07381 -0.00012 -0.00027 0.00009 -0.00017 2.07364 A5 2.07665 0.00001 -0.00039 0.00006 -0.00033 2.07632 A6 2.11939 0.00010 0.00056 -0.00005 0.00051 2.11990 A7 2.12038 -0.00012 0.00021 -0.00005 0.00016 2.12054 A8 2.10642 0.00009 -0.00007 0.00002 -0.00005 2.10637 A9 2.02461 0.00007 -0.00055 -0.00013 -0.00068 2.02392 A10 1.99261 0.00048 -0.00010 0.00020 0.00010 1.99271 A11 1.92878 0.00019 0.00064 -0.00100 -0.00037 1.92841 A12 1.86467 -0.00118 0.00127 0.00003 0.00130 1.86597 A13 1.12641 0.00168 -0.00075 -0.00155 -0.00231 1.12410 A14 1.92093 -0.00023 -0.00171 -0.00020 -0.00188 1.91905 A15 1.89866 0.00012 -0.00027 0.00073 0.00047 1.89913 A16 1.78237 0.00002 0.00004 0.00059 0.00069 1.78306 A17 1.85178 0.00061 0.00028 0.00031 0.00056 1.85233 A18 2.59058 -0.00029 -0.00004 -0.00113 -0.00109 2.58950 A19 1.99368 -0.00025 -0.00010 -0.00009 -0.00018 1.99350 A20 1.91789 -0.00008 -0.00039 0.00034 -0.00006 1.91783 A21 1.89992 0.00024 0.00050 0.00026 0.00076 1.90068 A22 1.92423 0.00036 0.00067 -0.00043 0.00024 1.92447 A23 1.86828 -0.00021 -0.00003 -0.00018 -0.00022 1.86806 A24 1.85383 -0.00006 -0.00068 0.00011 -0.00057 1.85326 A25 2.12164 -0.00006 0.00036 0.00020 0.00056 2.12221 A26 2.10432 0.00005 0.00010 0.00001 0.00011 2.10443 A27 2.02288 -0.00003 -0.00056 -0.00044 -0.00100 2.02188 A28 1.89672 0.00002 -0.00007 0.00010 0.00003 1.89676 A29 2.35451 -0.00005 -0.00017 -0.00006 -0.00024 2.35427 A30 2.03173 0.00003 0.00029 -0.00005 0.00024 2.03197 A31 1.87585 -0.00001 -0.00004 0.00014 0.00010 1.87595 A32 2.11265 0.00020 0.00112 0.00086 0.00198 2.11463 A33 2.24857 -0.00021 -0.00136 -0.00054 -0.00191 2.24667 A34 1.87560 -0.00019 -0.00022 -0.00022 -0.00044 1.87516 A35 2.24111 0.00029 -0.00104 0.00153 0.00049 2.24159 A36 2.11402 -0.00008 0.00134 -0.00085 0.00049 2.11450 A37 1.89672 0.00008 0.00016 -0.00001 0.00015 1.89687 A38 2.35290 -0.00002 -0.00018 0.00015 -0.00003 2.35287 A39 2.03341 -0.00006 0.00004 -0.00018 -0.00014 2.03327 A40 1.52296 0.00366 -0.00188 0.00060 -0.00129 1.52167 A41 1.92902 0.00298 -0.00274 0.00011 -0.00258 1.92644 A42 1.87989 0.00009 0.00016 -0.00001 0.00015 1.88004 D1 -0.01025 0.00023 0.00054 -0.00043 0.00011 -0.01014 D2 2.95917 0.00019 -0.00003 0.00023 0.00020 2.95937 D3 -2.97702 0.00004 0.00255 -0.00096 0.00159 -2.97543 D4 -0.00760 0.00000 0.00198 -0.00030 0.00168 -0.00592 D5 0.48228 -0.00011 -0.00098 0.00032 -0.00066 0.48162 D6 -2.94931 -0.00031 -0.00148 -0.00068 -0.00216 -2.95147 D7 -2.83851 0.00007 -0.00319 0.00090 -0.00229 -2.84079 D8 0.01309 -0.00013 -0.00369 -0.00010 -0.00379 0.00930 D9 -0.47981 0.00020 -0.00038 0.00094 0.00057 -0.47924 D10 2.94065 0.00003 0.00148 0.00165 0.00313 2.94378 D11 2.83834 0.00025 0.00031 0.00025 0.00056 2.83890 D12 -0.02439 0.00008 0.00216 0.00097 0.00313 -0.02126 D13 0.47638 -0.00050 0.00063 -0.00102 -0.00040 0.47598 D14 2.65284 -0.00028 -0.00120 -0.00194 -0.00314 2.64970 D15 -1.62330 -0.00011 0.00014 -0.00207 -0.00195 -1.62525 D16 2.08845 0.00003 0.00042 -0.00107 -0.00062 2.08783 D17 -2.93172 -0.00033 -0.00107 -0.00168 -0.00276 -2.93448 D18 -0.75526 -0.00012 -0.00290 -0.00260 -0.00550 -0.76077 D19 1.25178 0.00005 -0.00156 -0.00273 -0.00431 1.24747 D20 -1.31966 0.00019 -0.00129 -0.00173 -0.00298 -1.32263 D21 -0.02253 0.00054 -0.00092 0.00068 -0.00024 -0.02277 D22 2.15042 0.00078 -0.00042 0.00031 -0.00010 2.15032 D23 -2.10929 0.00080 -0.00117 0.00078 -0.00039 -2.10968 D24 -2.20316 0.00011 -0.00033 0.00202 0.00169 -2.20147 D25 -0.03020 0.00034 0.00017 0.00165 0.00183 -0.02838 D26 1.99327 0.00036 -0.00058 0.00212 0.00154 1.99481 D27 2.05805 -0.00057 0.00044 0.00135 0.00180 2.05985 D28 -2.05218 -0.00034 0.00094 0.00098 0.00194 -2.05025 D29 -0.02871 -0.00031 0.00019 0.00145 0.00165 -0.02706 D30 -1.19751 -0.00133 -0.00010 0.00213 0.00201 -1.19549 D31 0.97545 -0.00110 0.00040 0.00176 0.00215 0.97760 D32 2.99892 -0.00108 -0.00035 0.00223 0.00186 3.00079 D33 -1.03737 -0.00084 0.00239 -0.00086 0.00151 -1.03586 D34 0.90333 -0.00025 0.00217 -0.00096 0.00122 0.90455 D35 -2.44537 -0.00154 0.00107 0.00091 0.00202 -2.44335 D36 -0.44476 -0.00024 0.00121 -0.00045 0.00076 -0.44401 D37 2.97407 -0.00006 0.00159 0.00044 0.00203 2.97610 D38 -2.61434 -0.00023 0.00128 -0.00050 0.00078 -2.61356 D39 0.80450 -0.00006 0.00166 0.00040 0.00206 0.80655 D40 1.65969 -0.00023 0.00176 -0.00030 0.00145 1.66115 D41 -1.20466 -0.00006 0.00214 0.00059 0.00273 -1.20192 D42 -0.00211 0.00006 0.00073 -0.00075 -0.00002 -0.00213 D43 2.84473 -0.00002 -0.00041 0.00053 0.00011 2.84484 D44 -3.11979 0.00003 -0.00153 -0.00006 -0.00158 -3.12137 D45 -0.27295 -0.00005 -0.00267 0.00122 -0.00145 -0.27441 D46 0.00172 0.00000 -0.00085 0.00126 0.00040 0.00213 D47 3.12440 0.00002 0.00093 0.00071 0.00164 3.12604 D48 0.00160 -0.00009 -0.00031 -0.00005 -0.00036 0.00124 D49 2.79766 -0.00006 0.00026 0.00115 0.00140 2.79906 D50 -2.81478 -0.00010 0.00037 -0.00178 -0.00142 -2.81620 D51 -0.01872 -0.00006 0.00093 -0.00059 0.00035 -0.01837 D52 2.18610 -0.00017 0.00192 -0.00072 0.00114 2.18723 D53 2.35784 0.00005 0.00125 -0.00012 0.00119 2.35903 D54 -1.31918 -0.00021 0.00090 0.00106 0.00189 -1.31729 D55 -1.14743 0.00001 0.00023 0.00166 0.00194 -1.14549 D56 -0.00058 0.00010 -0.00021 0.00083 0.00062 0.00004 D57 3.12072 0.00001 0.00090 -0.00168 -0.00078 3.11994 D58 -2.82694 -0.00003 -0.00019 -0.00082 -0.00101 -2.82794 D59 0.29436 -0.00012 0.00092 -0.00333 -0.00241 0.29195 D60 -0.00075 -0.00006 0.00066 -0.00129 -0.00062 -0.00137 D61 -3.12625 0.00001 -0.00022 0.00070 0.00049 -3.12577 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.012567 0.001800 NO RMS Displacement 0.002893 0.001200 NO Predicted change in Energy=-6.400817D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378236 0.129322 0.500396 2 6 0 0.317941 1.551526 0.527812 3 6 0 -0.887839 2.164000 0.325825 4 6 0 -1.960348 1.521811 -0.480404 5 6 0 -1.907355 0.000354 -0.489254 6 6 0 -0.774182 -0.575623 0.284920 7 1 0 -1.011245 3.241753 0.521929 8 1 0 -2.971014 1.867836 -0.136362 9 1 0 -2.882123 -0.417833 -0.121168 10 1 0 -0.799640 -1.667772 0.433659 11 1 0 1.306427 -0.371019 0.817092 12 1 0 1.198911 2.115997 0.870352 13 1 0 -1.794835 -0.354764 -1.552655 14 1 0 -1.844400 1.895721 -1.537497 15 6 0 -0.653379 1.886620 3.185820 16 6 0 -1.737058 1.393576 2.286245 17 6 0 -1.661232 0.014981 2.262299 18 6 0 -0.528510 -0.386320 3.148484 19 1 0 -2.572212 2.036157 2.003778 20 1 0 -2.430810 -0.702096 1.969583 21 8 0 0.055187 0.776585 3.689576 22 8 0 -0.044545 -1.450405 3.496199 23 8 0 -0.286562 2.984478 3.569985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423746 0.000000 3 C 2.402777 1.367416 0.000000 4 C 2.893090 2.491582 1.487510 0.000000 5 C 2.493987 2.896981 2.526882 1.522405 0.000000 6 C 1.368008 2.403433 2.742285 2.528229 1.488348 7 H 3.408571 2.150264 1.102379 2.205373 3.511720 8 H 3.826927 3.370222 2.154286 1.122294 2.177933 9 H 3.363877 3.813130 3.292846 2.177370 1.122738 10 H 2.149743 3.409067 3.834304 3.515138 2.204869 11 H 1.100988 2.181048 3.388579 3.992257 3.488962 12 H 2.181112 1.100940 2.157160 3.486906 3.996669 13 H 3.028464 3.525068 3.270397 2.167637 1.126761 14 H 3.494751 3.009931 2.111623 1.127252 2.166839 15 C 3.371028 2.849694 2.882963 3.909277 4.317016 16 C 3.043365 2.709254 2.271117 2.778606 3.110219 17 C 2.697556 3.047383 2.994386 3.143633 2.762578 18 C 2.846128 3.367440 3.821080 4.342804 3.909459 19 H 3.821168 3.281208 2.380962 2.609615 3.286600 20 H 3.277271 3.835772 3.646533 3.342086 2.610234 21 O 3.270196 3.265935 3.758861 4.691106 4.681531 22 O 3.413080 4.237252 4.881222 5.321441 4.632342 23 O 4.244555 3.416664 3.399896 4.620238 5.292390 6 7 8 9 10 6 C 0.000000 7 H 3.832067 0.000000 8 H 3.312709 2.482275 0.000000 9 H 2.152492 4.160088 2.287448 0.000000 10 H 1.102525 4.914877 4.188116 2.491368 0.000000 11 H 2.157313 4.302424 4.921183 4.292607 2.502820 12 H 3.388310 2.504699 4.296897 4.904921 4.301374 13 H 2.113574 4.225263 2.886041 1.798702 2.580668 14 H 3.251786 2.597535 1.798114 2.904374 4.204220 15 C 3.806896 3.010111 4.050762 4.605863 4.497720 16 C 2.968195 2.656195 2.759818 3.223044 3.699011 17 C 2.246264 3.723363 3.301845 2.712714 2.630195 18 C 2.880310 4.504968 4.673035 4.028785 3.014284 19 H 3.606769 2.466973 2.183478 3.260906 4.396178 20 H 2.366115 4.434503 3.366212 2.157714 2.439735 21 O 3.756062 4.153110 4.998652 4.957439 4.160122 22 O 3.407333 5.638895 5.724547 4.712048 3.161735 23 O 4.868649 3.143565 4.710645 5.651307 5.634112 11 12 13 14 15 11 H 0.000000 12 H 2.489909 0.000000 13 H 3.903048 4.575820 0.000000 14 H 4.539814 3.886901 2.251082 0.000000 15 C 3.814269 2.974051 5.364687 4.871174 0.000000 16 C 3.812481 3.338646 4.218671 3.858066 1.492209 17 C 3.323345 3.812113 3.835158 4.243723 2.317691 18 C 2.966920 3.799402 4.868807 5.375657 2.276674 19 H 4.716626 3.938578 4.355345 3.618019 2.258651 20 H 3.924893 4.724916 3.596007 4.403651 3.367484 21 O 3.336729 3.324177 5.673052 5.673023 1.409970 22 O 3.188700 4.600051 5.454802 6.306673 3.406281 23 O 4.623353 3.201392 6.298163 5.449644 1.219601 16 17 18 19 20 16 C 0.000000 17 C 1.380887 0.000000 18 C 2.317774 1.493126 0.000000 19 H 1.090954 2.232010 3.369787 0.000000 20 H 2.230114 1.091848 2.260147 2.742115 0.000000 21 O 2.358423 2.358655 1.409195 3.366254 3.365272 22 O 3.523750 2.506699 1.219592 4.557689 2.929979 23 O 2.506570 3.523871 3.405654 2.928568 4.555207 21 22 23 21 O 0.000000 22 O 2.237593 0.000000 23 O 2.237383 4.442094 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805218 -0.723699 1.402896 2 6 0 0.811117 0.700003 1.412377 3 6 0 1.353513 1.363856 0.347045 4 6 0 2.424144 0.753351 -0.485853 5 6 0 2.401465 -0.768646 -0.512814 6 6 0 1.331441 -1.378234 0.323026 7 1 0 1.211933 2.450844 0.230201 8 1 0 2.384797 1.155577 -1.532853 9 1 0 2.320776 -1.130631 -1.572530 10 1 0 1.184480 -2.463857 0.198982 11 1 0 0.232813 -1.259502 2.175840 12 1 0 0.238619 1.230366 2.188928 13 1 0 3.385370 -1.155307 -0.122923 14 1 0 3.408754 1.094659 -0.056028 15 6 0 -1.458181 1.147554 -0.252177 16 6 0 -0.293298 0.684164 -1.061501 17 6 0 -0.306470 -0.696643 -1.054792 18 6 0 -1.481912 -1.128973 -0.241865 19 1 0 0.221388 1.358436 -1.747530 20 1 0 0.185022 -1.383438 -1.746804 21 8 0 -2.154068 0.018081 0.225367 22 8 0 -1.963948 -2.205800 0.067150 23 8 0 -1.919005 2.236027 0.048316 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576042 0.8565633 0.6481438 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 468.4853644679 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000402 0.000467 -0.001340 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.558207971681E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 0.9988 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 0.000122968 0.000171093 0.000081968 2 6 -0.000034520 -0.000167241 -0.000095330 3 6 0.006489078 0.005831506 -0.014853157 4 6 0.000071033 -0.000413570 -0.000599449 5 6 -0.000173180 0.000114280 -0.000126994 6 6 0.007726569 -0.004954142 -0.017162321 7 1 0.000025391 0.000001344 -0.000046358 8 1 0.000038670 -0.000003805 0.000396413 9 1 0.000010797 0.000011490 -0.000031747 10 1 -0.000006195 -0.000062528 -0.000028132 11 1 -0.000012569 0.000008684 -0.000020743 12 1 -0.000014993 -0.000027690 0.000058382 13 1 0.000044698 -0.000003780 -0.000018278 14 1 -0.000010785 0.000107358 0.000082667 15 6 -0.000064593 -0.000135990 -0.000121385 16 6 -0.006116751 -0.005384152 0.015418194 17 6 -0.008072877 0.004928486 0.016994242 18 6 -0.000042706 0.000045604 -0.000093434 19 1 -0.000155067 -0.000092262 -0.000123274 20 1 0.000158260 -0.000021446 0.000167762 21 8 0.000000669 -0.000007720 0.000034369 22 8 0.000011617 0.000010230 0.000041169 23 8 0.000004487 0.000044252 0.000045435 ------------------------------------------------------------------- Cartesian Forces: Max 0.017162321 RMS 0.004437889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019249225 RMS 0.002205452 Search for a local minimum. Step number 24 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 15 16 17 18 19 20 21 22 23 24 DE= -1.03D-05 DEPred=-6.40D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 2.5227D+00 6.7235D-02 Trust test= 1.61D+00 RLast= 2.24D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00391 0.00990 0.01129 0.01160 0.01281 Eigenvalues --- 0.01350 0.01601 0.02019 0.02096 0.02225 Eigenvalues --- 0.02322 0.02374 0.02737 0.03182 0.04307 Eigenvalues --- 0.04637 0.04824 0.05071 0.05713 0.06537 Eigenvalues --- 0.09063 0.09724 0.10065 0.11412 0.12107 Eigenvalues --- 0.13395 0.15394 0.15595 0.15782 0.16045 Eigenvalues --- 0.18416 0.20828 0.21331 0.23931 0.24759 Eigenvalues --- 0.25030 0.26032 0.28061 0.30703 0.30772 Eigenvalues --- 0.31103 0.31182 0.31490 0.32024 0.33046 Eigenvalues --- 0.33512 0.33594 0.33700 0.33795 0.35026 Eigenvalues --- 0.35175 0.38729 0.42412 0.42795 0.43250 Eigenvalues --- 0.45370 0.53567 0.58402 0.69085 0.97144 Eigenvalues --- 0.993581000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.15538578D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29197 -0.04196 -0.64261 0.34650 0.04609 Iteration 1 RMS(Cart)= 0.00127373 RMS(Int)= 0.00000798 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000790 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000790 Iteration 1 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69049 -0.00010 -0.00035 -0.00010 -0.00045 2.69004 R2 2.58516 0.00026 -0.00015 0.00015 -0.00001 2.58515 R3 2.08057 -0.00002 0.00001 -0.00001 0.00000 2.08057 R4 2.58404 -0.00012 -0.00016 0.00005 -0.00011 2.58393 R5 2.08048 -0.00001 -0.00005 0.00005 0.00000 2.08048 R6 2.81099 -0.00022 0.00005 0.00020 0.00026 2.81125 R7 2.08319 -0.00001 0.00007 -0.00005 0.00002 2.08321 R8 4.29179 0.01456 0.00000 0.00000 0.00000 4.29179 R9 2.87693 -0.00024 -0.00003 -0.00059 -0.00061 2.87632 R10 2.12083 -0.00053 0.00018 0.00009 0.00026 2.12109 R11 2.13020 -0.00004 -0.00032 -0.00012 -0.00044 2.12976 R12 4.93146 0.00303 0.00267 0.00288 0.00557 4.93702 R13 2.81257 0.00006 0.00023 0.00001 0.00024 2.81281 R14 2.12167 -0.00002 0.00009 -0.00015 -0.00006 2.12161 R15 2.12927 0.00002 0.00007 -0.00004 0.00003 2.12930 R16 2.08347 0.00006 0.00005 0.00011 0.00016 2.08363 R17 4.24482 0.01925 0.00000 0.00000 0.00000 4.24482 R18 4.12617 0.00010 -0.00001 0.00060 0.00058 4.12675 R19 2.81987 -0.00012 -0.00023 -0.00025 -0.00048 2.81938 R20 2.66446 -0.00003 -0.00005 -0.00005 -0.00009 2.66436 R21 2.30471 0.00006 0.00003 0.00004 0.00007 2.30478 R22 2.60950 0.00012 0.00069 -0.00010 0.00060 2.61009 R23 2.06160 0.00032 0.00006 -0.00008 -0.00002 2.06158 R24 2.82160 -0.00003 -0.00007 0.00004 -0.00004 2.82156 R25 2.06329 -0.00014 -0.00027 -0.00008 -0.00036 2.06294 R26 2.66299 -0.00002 0.00004 0.00001 0.00005 2.66304 R27 2.30469 0.00001 0.00006 -0.00001 0.00005 2.30474 A1 2.07385 0.00017 -0.00005 -0.00032 -0.00038 2.07348 A2 2.07615 -0.00007 -0.00036 0.00031 -0.00004 2.07611 A3 2.11919 -0.00006 0.00034 -0.00003 0.00031 2.11951 A4 2.07364 -0.00009 -0.00008 -0.00012 -0.00019 2.07345 A5 2.07632 0.00004 -0.00031 0.00005 -0.00026 2.07606 A6 2.11990 0.00004 0.00031 -0.00009 0.00022 2.12012 A7 2.12054 -0.00007 0.00029 0.00017 0.00046 2.12101 A8 2.10637 0.00005 -0.00017 -0.00004 -0.00020 2.10617 A9 2.02392 0.00005 -0.00047 -0.00009 -0.00056 2.02337 A10 1.99271 0.00045 -0.00018 -0.00003 -0.00021 1.99250 A11 1.92841 0.00020 -0.00073 -0.00071 -0.00144 1.92697 A12 1.86597 -0.00131 0.00065 0.00001 0.00067 1.86663 A13 1.12410 0.00171 0.00013 -0.00074 -0.00062 1.12348 A14 1.91905 -0.00015 -0.00056 -0.00015 -0.00070 1.91835 A15 1.89913 0.00020 0.00055 0.00040 0.00096 1.90008 A16 1.78306 -0.00004 -0.00064 0.00109 0.00046 1.78352 A17 1.85233 0.00060 0.00037 0.00055 0.00091 1.85324 A18 2.58950 -0.00029 -0.00017 -0.00143 -0.00157 2.58793 A19 1.99350 -0.00027 -0.00017 -0.00015 -0.00032 1.99318 A20 1.91783 -0.00008 0.00009 -0.00020 -0.00012 1.91772 A21 1.90068 0.00023 0.00035 0.00007 0.00041 1.90109 A22 1.92447 0.00037 0.00022 -0.00010 0.00012 1.92459 A23 1.86806 -0.00020 -0.00032 0.00019 -0.00013 1.86793 A24 1.85326 -0.00003 -0.00017 0.00025 0.00007 1.85333 A25 2.12221 -0.00011 0.00034 0.00013 0.00046 2.12267 A26 2.10443 0.00000 -0.00001 -0.00005 -0.00006 2.10437 A27 2.02188 0.00006 -0.00069 -0.00003 -0.00072 2.02116 A28 1.89676 0.00001 0.00003 -0.00002 0.00001 1.89676 A29 2.35427 0.00000 -0.00012 0.00006 -0.00006 2.35421 A30 2.03197 -0.00002 0.00009 -0.00004 0.00005 2.03202 A31 1.87595 0.00004 0.00008 0.00017 0.00025 1.87620 A32 2.11463 0.00015 0.00120 0.00026 0.00146 2.11609 A33 2.24667 -0.00023 -0.00143 -0.00060 -0.00202 2.24464 A34 1.87516 -0.00009 -0.00030 -0.00014 -0.00044 1.87472 A35 2.24159 0.00020 0.00008 0.00061 0.00069 2.24229 A36 2.11450 -0.00012 0.00017 -0.00076 -0.00059 2.11391 A37 1.89687 0.00005 0.00017 0.00002 0.00019 1.89706 A38 2.35287 0.00002 -0.00005 0.00011 0.00006 2.35293 A39 2.03327 -0.00007 -0.00013 -0.00014 -0.00027 2.03300 A40 1.52167 0.00361 0.00002 -0.00079 -0.00077 1.52089 A41 1.92644 0.00292 0.00010 -0.00149 -0.00139 1.92505 A42 1.88004 -0.00001 0.00002 -0.00003 -0.00001 1.88003 D1 -0.01014 0.00023 -0.00005 0.00036 0.00031 -0.00983 D2 2.95937 0.00017 -0.00051 -0.00066 -0.00117 2.95820 D3 -2.97543 0.00003 0.00034 0.00061 0.00094 -2.97449 D4 -0.00592 -0.00003 -0.00013 -0.00041 -0.00054 -0.00646 D5 0.48162 -0.00009 -0.00027 0.00060 0.00033 0.48195 D6 -2.95147 -0.00027 -0.00188 0.00081 -0.00107 -2.95254 D7 -2.84079 0.00011 -0.00074 0.00038 -0.00036 -2.84115 D8 0.00930 -0.00007 -0.00235 0.00060 -0.00176 0.00755 D9 -0.47924 0.00014 0.00000 -0.00031 -0.00030 -0.47954 D10 2.94378 -0.00002 0.00154 -0.00049 0.00105 2.94483 D11 2.83890 0.00020 0.00055 0.00073 0.00127 2.84018 D12 -0.02126 0.00004 0.00208 0.00055 0.00263 -0.01863 D13 0.47598 -0.00047 0.00030 -0.00059 -0.00029 0.47569 D14 2.64970 -0.00016 -0.00117 -0.00138 -0.00254 2.64716 D15 -1.62525 -0.00009 -0.00074 -0.00108 -0.00183 -1.62708 D16 2.08783 0.00001 -0.00031 0.00040 0.00010 2.08793 D17 -2.93448 -0.00031 -0.00113 -0.00041 -0.00154 -2.93602 D18 -0.76077 -0.00001 -0.00260 -0.00120 -0.00379 -0.76455 D19 1.24747 0.00007 -0.00217 -0.00090 -0.00308 1.24439 D20 -1.32263 0.00017 -0.00174 0.00058 -0.00115 -1.32379 D21 -0.02277 0.00057 -0.00055 0.00139 0.00083 -0.02194 D22 2.15032 0.00079 -0.00032 0.00098 0.00066 2.15097 D23 -2.10968 0.00083 -0.00028 0.00120 0.00092 -2.10876 D24 -2.20147 0.00009 0.00100 0.00247 0.00346 -2.19801 D25 -0.02838 0.00031 0.00124 0.00206 0.00329 -0.02509 D26 1.99481 0.00035 0.00127 0.00228 0.00355 1.99836 D27 2.05985 -0.00066 0.00055 0.00166 0.00222 2.06206 D28 -2.05025 -0.00044 0.00078 0.00125 0.00204 -2.04820 D29 -0.02706 -0.00040 0.00082 0.00148 0.00230 -0.02475 D30 -1.19549 -0.00132 -0.00044 0.00177 0.00133 -1.19416 D31 0.97760 -0.00110 -0.00020 0.00136 0.00116 0.97876 D32 3.00079 -0.00105 -0.00016 0.00159 0.00142 3.00221 D33 -1.03586 -0.00119 0.00250 -0.00084 0.00166 -1.03420 D34 0.90455 -0.00060 0.00256 -0.00137 0.00120 0.90575 D35 -2.44335 -0.00168 0.00082 -0.00066 0.00018 -2.44317 D36 -0.44401 -0.00027 0.00060 -0.00152 -0.00092 -0.44493 D37 2.97610 -0.00010 0.00204 -0.00172 0.00032 2.97642 D38 -2.61356 -0.00025 0.00044 -0.00106 -0.00062 -2.61418 D39 0.80655 -0.00008 0.00188 -0.00126 0.00062 0.80717 D40 1.66115 -0.00029 0.00071 -0.00140 -0.00070 1.66045 D41 -1.20192 -0.00012 0.00215 -0.00160 0.00054 -1.20138 D42 -0.00213 0.00005 0.00104 -0.00073 0.00032 -0.00181 D43 2.84484 -0.00012 0.00032 -0.00136 -0.00104 2.84379 D44 -3.12137 0.00009 0.00102 -0.00082 0.00019 -3.12118 D45 -0.27441 -0.00008 0.00029 -0.00146 -0.00117 -0.27557 D46 0.00213 -0.00002 -0.00040 0.00014 -0.00026 0.00186 D47 3.12604 -0.00005 -0.00038 0.00022 -0.00017 3.12587 D48 0.00124 -0.00006 -0.00121 0.00098 -0.00024 0.00100 D49 2.79906 -0.00012 -0.00134 -0.00014 -0.00147 2.79759 D50 -2.81620 0.00004 -0.00103 0.00146 0.00043 -2.81577 D51 -0.01837 -0.00002 -0.00116 0.00035 -0.00081 -0.01918 D52 2.18723 -0.00028 0.00034 0.00099 0.00129 2.18852 D53 2.35903 0.00004 -0.00081 0.00173 0.00095 2.35998 D54 -1.31729 -0.00042 -0.00013 0.00040 0.00023 -1.31706 D55 -1.14549 -0.00009 -0.00128 0.00114 -0.00010 -1.14560 D56 0.00004 0.00004 0.00100 -0.00092 0.00008 0.00012 D57 3.11994 0.00000 0.00042 -0.00127 -0.00085 3.11908 D58 -2.82794 0.00002 0.00112 -0.00022 0.00091 -2.82704 D59 0.29195 -0.00002 0.00054 -0.00056 -0.00003 0.29193 D60 -0.00137 -0.00001 -0.00034 0.00046 0.00012 -0.00125 D61 -3.12577 0.00002 0.00013 0.00073 0.00085 -3.12491 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004375 0.001800 NO RMS Displacement 0.001275 0.001200 NO Predicted change in Energy=-2.745806D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378018 0.129190 0.501112 2 6 0 0.317586 1.551157 0.528116 3 6 0 -0.888225 2.163200 0.325399 4 6 0 -1.960550 1.521114 -0.481410 5 6 0 -1.907147 -0.000001 -0.490570 6 6 0 -0.774431 -0.575467 0.284896 7 1 0 -1.011553 3.241201 0.520242 8 1 0 -2.970854 1.866095 -0.134819 9 1 0 -2.882162 -0.418409 -0.123483 10 1 0 -0.799986 -1.667801 0.432879 11 1 0 1.305823 -0.370965 0.819227 12 1 0 1.197995 2.115508 0.872292 13 1 0 -1.793263 -0.355273 -1.553793 14 1 0 -1.845986 1.896171 -1.537998 15 6 0 -0.652422 1.887061 3.186599 16 6 0 -1.736380 1.395102 2.287191 17 6 0 -1.661302 0.016171 2.262047 18 6 0 -0.528190 -0.385851 3.147371 19 1 0 -2.572660 2.036571 2.005575 20 1 0 -2.431173 -0.700727 1.970365 21 8 0 0.056163 0.776496 3.689020 22 8 0 -0.044649 -1.450235 3.494849 23 8 0 -0.285242 2.984577 3.571505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423507 0.000000 3 C 2.402383 1.367359 0.000000 4 C 2.893389 2.491977 1.487648 0.000000 5 C 2.494415 2.897111 2.526549 1.522080 0.000000 6 C 1.368002 2.402954 2.741330 2.527797 1.488474 7 H 3.408209 2.150098 1.102388 2.205131 3.511300 8 H 3.825727 3.369347 2.153466 1.122431 2.177233 9 H 3.364336 3.813418 3.292717 2.176978 1.122707 10 H 2.149774 3.408772 3.833525 3.514543 2.204568 11 H 1.100988 2.180805 3.388172 3.992595 3.489464 12 H 2.180732 1.100940 2.157239 3.487437 3.996834 13 H 3.028498 3.524841 3.270041 2.167676 1.126779 14 H 3.496624 3.011462 2.112074 1.127018 2.167098 15 C 3.371017 2.849786 2.884150 3.911446 4.319365 16 C 3.043565 2.708777 2.271117 2.780519 3.113106 17 C 2.696756 3.046095 2.992990 3.143399 2.763620 18 C 2.844146 3.365685 3.819792 4.342375 3.909606 19 H 3.822043 3.282078 2.382509 2.612560 3.289571 20 H 3.277044 3.834937 3.645364 3.342045 2.611861 21 O 3.268845 3.264928 3.758825 4.691916 4.682574 22 O 3.411113 4.235691 4.879954 5.320736 4.632024 23 O 4.245051 3.417646 3.402271 4.623256 5.295161 6 7 8 9 10 6 C 0.000000 7 H 3.831262 0.000000 8 H 3.310839 2.481710 0.000000 9 H 2.152666 4.160086 2.286253 0.000000 10 H 1.102609 4.914336 4.186092 2.491180 0.000000 11 H 2.157496 4.302019 4.919818 4.293038 2.503094 12 H 3.387749 2.504641 4.296019 4.905098 4.300981 13 H 2.113594 4.224609 2.886985 1.798742 2.579960 14 H 3.252716 2.596485 1.798650 2.903755 4.204803 15 C 3.807731 3.011998 4.050603 4.609076 4.499088 16 C 2.969457 2.656232 2.758966 3.226916 3.700903 17 C 2.246264 3.722483 3.298804 2.714795 2.631251 18 C 2.879297 4.504548 4.670186 4.029979 3.014256 19 H 3.607923 2.468685 2.183783 3.264293 4.397513 20 H 2.366704 4.433619 3.363277 2.160392 2.441284 21 O 3.755762 4.154027 4.997179 4.959509 4.160533 22 O 3.406112 5.638508 5.721470 4.712587 3.161254 23 O 4.869807 3.146996 4.711725 5.654843 5.635651 11 12 13 14 15 11 H 0.000000 12 H 2.489375 0.000000 13 H 3.903307 4.575835 0.000000 14 H 4.542060 3.888885 2.252117 0.000000 15 C 3.812854 2.971910 5.366647 4.873037 0.000000 16 C 3.811681 3.336388 4.221399 3.859424 1.491953 17 C 3.321963 3.809752 3.836146 4.243683 2.317945 18 C 2.963796 3.796379 4.868500 5.375583 2.276642 19 H 4.716597 3.938071 4.358610 3.620038 2.259310 20 H 3.924157 4.723114 3.598049 4.403968 3.367466 21 O 3.333771 3.321248 5.673479 5.673936 1.409920 22 O 3.185523 4.597444 5.453932 6.306568 3.406164 23 O 4.622357 3.200160 6.300588 5.452299 1.219637 16 17 18 19 20 16 C 0.000000 17 C 1.381202 0.000000 18 C 2.317633 1.493105 0.000000 19 H 1.090942 2.231226 3.369226 0.000000 20 H 2.230608 1.091660 2.259609 2.741179 0.000000 21 O 2.358179 2.358820 1.409220 3.366376 3.364937 22 O 3.523682 2.506734 1.219618 4.557038 2.929387 23 O 2.506331 3.524154 3.405686 2.929698 4.555232 21 22 23 21 O 0.000000 22 O 2.237453 0.000000 23 O 2.237407 4.441996 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804965 -0.723190 1.402369 2 6 0 0.809654 0.700276 1.412065 3 6 0 1.352308 1.364487 0.347160 4 6 0 2.424392 0.755434 -0.485177 5 6 0 2.403656 -0.766270 -0.511903 6 6 0 1.332983 -1.376666 0.322740 7 1 0 1.210701 2.451543 0.230903 8 1 0 2.382336 1.156791 -1.532552 9 1 0 2.324724 -1.128401 -1.571668 10 1 0 1.188058 -2.462634 0.198583 11 1 0 0.231699 -1.259542 2.174293 12 1 0 0.234907 1.229795 2.187528 13 1 0 3.387331 -1.152079 -0.120537 14 1 0 3.408401 1.099026 -0.056410 15 6 0 -1.460484 1.146254 -0.251923 16 6 0 -0.294898 0.685441 -1.061236 17 6 0 -0.305125 -0.695709 -1.055158 18 6 0 -1.479603 -1.130287 -0.242073 19 1 0 0.218708 1.359386 -1.748376 20 1 0 0.186455 -1.381603 -1.747704 21 8 0 -2.153941 0.015338 0.225593 22 8 0 -1.960146 -2.208005 0.066263 23 8 0 -1.923464 2.233805 0.048738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579310 0.8564069 0.6480464 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 468.4861922995 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000141 0.000092 -0.000612 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) = -0.558245323825E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-08 -V/T= 0.9988 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 0.000115202 0.000034108 0.000092617 2 6 0.000027458 -0.000039713 0.000013293 3 6 0.006421762 0.006023141 -0.014984453 4 6 -0.000008330 -0.000242344 -0.000184650 5 6 -0.000008435 -0.000039824 -0.000103115 6 6 0.007595553 -0.005179694 -0.017220990 7 1 0.000010478 0.000005655 0.000002862 8 1 0.000034284 0.000030551 0.000262575 9 1 0.000013440 -0.000027554 -0.000008983 10 1 -0.000000407 -0.000017968 0.000034442 11 1 -0.000016524 -0.000027095 -0.000052077 12 1 -0.000003399 0.000020201 0.000001168 13 1 0.000039561 0.000008080 -0.000010779 14 1 -0.000002242 0.000116220 0.000021326 15 6 -0.000008147 -0.000011064 -0.000117844 16 6 -0.006354852 -0.005803336 0.015118590 17 6 -0.007836392 0.005180055 0.017122515 18 6 -0.000032073 -0.000040812 0.000020086 19 1 -0.000064739 0.000043390 -0.000129356 20 1 0.000056073 -0.000036210 0.000056389 21 8 0.000009590 -0.000006798 0.000029345 22 8 0.000015555 0.000018660 0.000000916 23 8 -0.000003416 -0.000007648 0.000036122 ------------------------------------------------------------------- Cartesian Forces: Max 0.017220990 RMS 0.004451782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019171479 RMS 0.002197386 Search for a local minimum. Step number 25 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 15 16 17 18 19 20 21 22 23 24 25 DE= -3.74D-06 DEPred=-2.75D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.5227D+00 4.0415D-02 Trust test= 1.36D+00 RLast= 1.35D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00381 0.00930 0.01028 0.01134 0.01280 Eigenvalues --- 0.01421 0.01605 0.02013 0.02122 0.02237 Eigenvalues --- 0.02371 0.02486 0.02725 0.03251 0.04238 Eigenvalues --- 0.04456 0.04607 0.04874 0.05527 0.06724 Eigenvalues --- 0.09069 0.09709 0.09815 0.11110 0.11718 Eigenvalues --- 0.13343 0.15403 0.15600 0.15744 0.16114 Eigenvalues --- 0.18916 0.21127 0.21243 0.23887 0.24815 Eigenvalues --- 0.25036 0.26112 0.28083 0.30562 0.30787 Eigenvalues --- 0.31109 0.31186 0.31685 0.31962 0.32884 Eigenvalues --- 0.33548 0.33613 0.33698 0.33795 0.34328 Eigenvalues --- 0.35255 0.38554 0.42053 0.43110 0.43605 Eigenvalues --- 0.45275 0.53744 0.56634 0.70778 0.97139 Eigenvalues --- 0.994031000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.03250135D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33673 -0.20296 -0.23561 0.07729 0.02455 Iteration 1 RMS(Cart)= 0.00108662 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000208 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69004 0.00018 -0.00008 0.00002 -0.00006 2.68998 R2 2.58515 0.00032 0.00006 0.00004 0.00009 2.58524 R3 2.08057 -0.00002 0.00000 -0.00006 -0.00005 2.08051 R4 2.58393 -0.00002 0.00003 0.00001 0.00003 2.58397 R5 2.08048 0.00001 0.00002 0.00000 0.00002 2.08049 R6 2.81125 -0.00022 0.00026 0.00011 0.00037 2.81162 R7 2.08321 0.00000 0.00004 -0.00001 0.00003 2.08325 R8 4.29179 0.01453 0.00000 0.00000 0.00000 4.29179 R9 2.87632 0.00003 -0.00022 0.00022 0.00000 2.87631 R10 2.12109 -0.00055 0.00015 0.00013 0.00027 2.12136 R11 2.12976 0.00002 -0.00019 -0.00003 -0.00022 2.12954 R12 4.93702 0.00289 0.00037 0.00095 0.00132 4.93834 R13 2.81281 -0.00001 0.00013 -0.00006 0.00007 2.81288 R14 2.12161 0.00000 -0.00004 0.00006 0.00002 2.12163 R15 2.12930 0.00001 0.00002 0.00000 0.00002 2.12933 R16 2.08363 0.00002 0.00010 0.00000 0.00010 2.08373 R17 4.24482 0.01917 0.00000 0.00000 0.00000 4.24482 R18 4.12675 0.00010 -0.00286 -0.00084 -0.00370 4.12305 R19 2.81938 -0.00004 -0.00026 0.00009 -0.00017 2.81922 R20 2.66436 0.00000 -0.00003 0.00005 0.00003 2.66439 R21 2.30478 0.00000 0.00004 0.00001 0.00005 2.30483 R22 2.61009 -0.00007 0.00039 -0.00004 0.00034 2.61044 R23 2.06158 0.00034 0.00015 0.00011 0.00026 2.06184 R24 2.82156 0.00002 0.00004 0.00011 0.00014 2.82171 R25 2.06294 -0.00003 -0.00019 -0.00001 -0.00020 2.06274 R26 2.66304 -0.00001 0.00003 0.00005 0.00008 2.66312 R27 2.30474 -0.00001 0.00004 -0.00001 0.00003 2.30477 A1 2.07348 0.00023 -0.00018 0.00004 -0.00015 2.07333 A2 2.07611 -0.00006 0.00002 0.00017 0.00020 2.07630 A3 2.11951 -0.00013 0.00011 -0.00008 0.00003 2.11954 A4 2.07345 -0.00008 -0.00010 0.00012 0.00003 2.07347 A5 2.07606 0.00007 -0.00010 0.00005 -0.00005 2.07600 A6 2.12012 0.00000 0.00012 -0.00013 -0.00001 2.12010 A7 2.12101 -0.00015 0.00021 0.00002 0.00023 2.12124 A8 2.10617 0.00009 -0.00011 0.00001 -0.00010 2.10607 A9 2.02337 0.00010 -0.00025 0.00003 -0.00022 2.02315 A10 1.99250 0.00048 -0.00008 0.00010 0.00001 1.99250 A11 1.92697 0.00023 -0.00085 -0.00047 -0.00131 1.92566 A12 1.86663 -0.00135 0.00042 -0.00015 0.00027 1.86691 A13 1.12348 0.00173 0.00032 -0.00053 -0.00022 1.12327 A14 1.91835 -0.00013 -0.00030 0.00007 -0.00023 1.91812 A15 1.90008 0.00020 0.00052 0.00018 0.00070 1.90078 A16 1.78352 -0.00005 -0.00021 0.00137 0.00115 1.78467 A17 1.85324 0.00056 0.00037 0.00030 0.00067 1.85391 A18 2.58793 -0.00027 -0.00053 -0.00150 -0.00202 2.58590 A19 1.99318 -0.00018 -0.00016 -0.00001 -0.00016 1.99302 A20 1.91772 -0.00009 0.00001 0.00013 0.00014 1.91786 A21 1.90109 0.00020 0.00022 -0.00001 0.00021 1.90130 A22 1.92459 0.00032 0.00002 -0.00014 -0.00012 1.92447 A23 1.86793 -0.00023 -0.00013 -0.00004 -0.00017 1.86776 A24 1.85333 -0.00002 0.00006 0.00007 0.00013 1.85346 A25 2.12267 -0.00022 0.00028 -0.00020 0.00007 2.12274 A26 2.10437 0.00002 -0.00001 -0.00009 -0.00010 2.10427 A27 2.02116 0.00015 -0.00043 0.00015 -0.00028 2.02088 A28 1.89676 0.00002 0.00003 0.00001 0.00004 1.89680 A29 2.35421 0.00002 -0.00005 0.00005 0.00000 2.35421 A30 2.03202 -0.00003 0.00002 -0.00007 -0.00005 2.03198 A31 1.87620 0.00001 0.00012 -0.00004 0.00009 1.87629 A32 2.11609 0.00005 0.00067 -0.00013 0.00054 2.11662 A33 2.24464 -0.00010 -0.00076 0.00001 -0.00075 2.24389 A34 1.87472 0.00000 -0.00024 0.00007 -0.00018 1.87454 A35 2.24229 0.00008 0.00057 0.00054 0.00112 2.24341 A36 2.11391 -0.00009 -0.00041 -0.00038 -0.00079 2.11312 A37 1.89706 0.00000 0.00010 -0.00006 0.00004 1.89711 A38 2.35293 0.00002 0.00003 0.00006 0.00008 2.35301 A39 2.03300 -0.00002 -0.00015 0.00002 -0.00013 2.03287 A40 1.52089 0.00356 0.00010 -0.00041 -0.00031 1.52058 A41 1.92505 0.00288 0.00016 -0.00097 -0.00082 1.92423 A42 1.88003 -0.00002 -0.00001 0.00002 0.00001 1.88004 D1 -0.00983 0.00023 -0.00020 0.00043 0.00024 -0.00959 D2 2.95820 0.00020 -0.00068 0.00067 -0.00002 2.95818 D3 -2.97449 0.00001 0.00009 -0.00036 -0.00027 -2.97476 D4 -0.00646 -0.00002 -0.00040 -0.00012 -0.00053 -0.00699 D5 0.48195 -0.00011 0.00025 0.00020 0.00044 0.48239 D6 -2.95254 -0.00026 -0.00048 -0.00036 -0.00084 -2.95338 D7 -2.84115 0.00012 -0.00005 0.00104 0.00098 -2.84016 D8 0.00755 -0.00003 -0.00078 0.00048 -0.00030 0.00725 D9 -0.47954 0.00015 0.00010 0.00028 0.00038 -0.47916 D10 2.94483 -0.00003 0.00078 0.00003 0.00081 2.94564 D11 2.84018 0.00018 0.00063 0.00002 0.00065 2.84083 D12 -0.01863 0.00000 0.00131 -0.00023 0.00107 -0.01756 D13 0.47569 -0.00049 0.00001 -0.00156 -0.00154 0.47415 D14 2.64716 -0.00012 -0.00112 -0.00177 -0.00289 2.64427 D15 -1.62708 -0.00009 -0.00088 -0.00174 -0.00262 -1.62970 D16 2.08793 -0.00003 -0.00006 -0.00021 -0.00027 2.08766 D17 -2.93602 -0.00032 -0.00062 -0.00132 -0.00194 -2.93796 D18 -0.76455 0.00005 -0.00176 -0.00153 -0.00328 -0.76784 D19 1.24439 0.00008 -0.00151 -0.00150 -0.00301 1.24138 D20 -1.32379 0.00014 -0.00069 0.00003 -0.00066 -1.32445 D21 -0.02194 0.00059 0.00000 0.00199 0.00199 -0.01996 D22 2.15097 0.00081 -0.00008 0.00190 0.00182 2.15279 D23 -2.10876 0.00085 0.00012 0.00205 0.00216 -2.10660 D24 -2.19801 0.00003 0.00143 0.00248 0.00391 -2.19410 D25 -0.02509 0.00025 0.00135 0.00239 0.00373 -0.02136 D26 1.99836 0.00030 0.00154 0.00254 0.00408 2.00244 D27 2.06206 -0.00068 0.00085 0.00198 0.00284 2.06490 D28 -2.04820 -0.00046 0.00077 0.00189 0.00266 -2.04554 D29 -0.02475 -0.00042 0.00097 0.00204 0.00301 -0.02174 D30 -1.19416 -0.00131 -0.00026 0.00203 0.00177 -1.19239 D31 0.97876 -0.00109 -0.00034 0.00194 0.00160 0.98036 D32 3.00221 -0.00105 -0.00014 0.00209 0.00195 3.00416 D33 -1.03420 -0.00130 0.00126 -0.00123 0.00002 -1.03417 D34 0.90575 -0.00067 0.00126 -0.00174 -0.00048 0.90528 D35 -2.44317 -0.00172 -0.00056 -0.00113 -0.00168 -2.44484 D36 -0.44493 -0.00028 -0.00015 -0.00145 -0.00160 -0.44652 D37 2.97642 -0.00011 0.00049 -0.00089 -0.00040 2.97603 D38 -2.61418 -0.00028 -0.00006 -0.00150 -0.00156 -2.61574 D39 0.80717 -0.00011 0.00058 -0.00094 -0.00036 0.80681 D40 1.66045 -0.00029 -0.00006 -0.00150 -0.00156 1.65890 D41 -1.20138 -0.00013 0.00057 -0.00093 -0.00036 -1.20174 D42 -0.00181 0.00004 0.00015 0.00003 0.00018 -0.00163 D43 2.84379 -0.00010 0.00008 -0.00046 -0.00038 2.84341 D44 -3.12118 0.00008 0.00013 0.00066 0.00079 -3.12039 D45 -0.27557 -0.00006 0.00007 0.00016 0.00023 -0.27534 D46 0.00186 -0.00002 0.00004 0.00003 0.00007 0.00193 D47 3.12587 -0.00005 0.00005 -0.00046 -0.00042 3.12546 D48 0.00100 -0.00004 -0.00026 -0.00007 -0.00033 0.00067 D49 2.79759 -0.00007 -0.00065 0.00057 -0.00008 2.79751 D50 -2.81577 0.00008 -0.00053 0.00050 -0.00003 -2.81580 D51 -0.01918 0.00005 -0.00092 0.00115 0.00023 -0.01895 D52 2.18852 -0.00031 -0.00038 0.00119 0.00081 2.18933 D53 2.35998 0.00004 -0.00085 0.00217 0.00132 2.36130 D54 -1.31706 -0.00045 -0.00021 0.00057 0.00035 -1.31671 D55 -1.14560 -0.00011 -0.00069 0.00155 0.00087 -1.14473 D56 0.00012 0.00003 0.00029 0.00010 0.00039 0.00050 D57 3.11908 0.00002 -0.00048 0.00080 0.00032 3.11940 D58 -2.82704 0.00002 0.00041 -0.00070 -0.00029 -2.82733 D59 0.29193 0.00000 -0.00036 0.00000 -0.00036 0.29157 D60 -0.00125 -0.00001 -0.00020 -0.00008 -0.00027 -0.00152 D61 -3.12491 0.00000 0.00042 -0.00064 -0.00022 -3.12513 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005066 0.001800 NO RMS Displacement 0.001087 0.001200 YES Predicted change in Energy=-1.265890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.377888 0.129180 0.501862 2 6 0 0.317409 1.551125 0.528244 3 6 0 -0.888364 2.163088 0.324939 4 6 0 -1.960989 1.520634 -0.481542 5 6 0 -1.906702 -0.000445 -0.491411 6 6 0 -0.774578 -0.575451 0.285331 7 1 0 -1.011443 3.241349 0.518604 8 1 0 -2.970803 1.864680 -0.132138 9 1 0 -2.881851 -0.419749 -0.125670 10 1 0 -0.800027 -1.667884 0.433003 11 1 0 1.305597 -0.370984 0.820147 12 1 0 1.197661 2.115593 0.872659 13 1 0 -1.791024 -0.355324 -1.554583 14 1 0 -1.848315 1.896895 -1.537783 15 6 0 -0.651636 1.887214 3.186758 16 6 0 -1.735942 1.396142 2.287431 17 6 0 -1.661905 0.016976 2.262040 18 6 0 -0.528622 -0.385804 3.146930 19 1 0 -2.572397 2.037706 2.006014 20 1 0 -2.431524 -0.700137 1.970621 21 8 0 0.056405 0.776131 3.688841 22 8 0 -0.045350 -1.450458 3.494009 23 8 0 -0.284079 2.984408 3.572306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423475 0.000000 3 C 2.402390 1.367377 0.000000 4 C 2.893713 2.492327 1.487845 0.000000 5 C 2.494543 2.897194 2.526720 1.522080 0.000000 6 C 1.368052 2.402867 2.741188 2.527695 1.488511 7 H 3.408242 2.150068 1.102407 2.205173 3.511530 8 H 3.824611 3.368495 2.152793 1.122575 2.177172 9 H 3.364671 3.814080 3.293643 2.177090 1.122719 10 H 2.149805 3.408776 3.833513 3.514381 2.204455 11 H 1.100960 2.180877 3.388247 3.992893 3.489463 12 H 2.180677 1.100949 2.157256 3.487822 3.996920 13 H 3.027852 3.523947 3.269526 2.167839 1.126791 14 H 3.498706 3.013035 2.112367 1.126904 2.167534 15 C 3.370352 2.849509 2.884815 3.912188 4.320576 16 C 3.043308 2.708322 2.271116 2.780891 3.114735 17 C 2.696586 3.045874 2.992745 3.142878 2.764367 18 C 2.843124 3.365261 3.819673 4.341888 3.909620 19 H 3.822189 3.282003 2.382792 2.613258 3.291556 20 H 3.276860 3.834744 3.645225 3.341606 2.612778 21 O 3.267833 3.264676 3.759265 4.692148 4.683093 22 O 3.409887 4.235193 4.879692 5.319969 4.631495 23 O 4.244780 3.417953 3.403692 4.624753 5.296796 6 7 8 9 10 6 C 0.000000 7 H 3.831251 0.000000 8 H 3.309369 2.481486 0.000000 9 H 2.152618 4.161388 2.286169 0.000000 10 H 1.102662 4.914528 4.184574 2.490772 0.000000 11 H 2.157536 4.302156 4.918601 4.293212 2.503095 12 H 3.387683 2.504560 4.295191 4.905816 4.301017 13 H 2.113505 4.223968 2.888537 1.798846 2.579803 14 H 3.254097 2.595503 1.799126 2.903291 4.206013 15 C 3.807639 3.013667 4.048965 4.611737 4.499323 16 C 2.969815 2.656772 2.756579 3.230112 3.701769 17 C 2.246264 3.722801 3.295347 2.716644 2.631913 18 C 2.878404 4.505269 4.667035 4.030973 3.013766 19 H 3.608531 2.469357 2.181825 3.267862 4.398528 20 H 2.366690 4.433993 3.360164 2.162371 2.441841 21 O 3.755154 4.155478 4.994878 4.961246 4.160188 22 O 3.404854 5.639098 5.718161 4.712767 3.160154 23 O 4.870051 3.149630 4.711176 5.657891 5.636067 11 12 13 14 15 11 H 0.000000 12 H 2.489472 0.000000 13 H 3.902390 4.574841 0.000000 14 H 4.544256 3.890504 2.253010 0.000000 15 C 3.811964 2.971045 5.367262 4.873748 0.000000 16 C 3.811379 3.335448 4.222765 3.859487 1.491865 17 C 3.321993 3.809421 3.836912 4.243524 2.318089 18 C 2.962853 3.795964 4.868143 5.375764 2.276693 19 H 4.716662 3.937498 4.360618 3.619754 2.259675 20 H 3.924029 4.722799 3.599473 4.403817 3.367696 21 O 3.332530 3.320768 5.673330 5.674650 1.409934 22 O 3.184315 4.597093 5.452980 6.306694 3.406177 23 O 4.621699 3.199763 6.301562 5.453670 1.219664 16 17 18 19 20 16 C 0.000000 17 C 1.381384 0.000000 18 C 2.317690 1.493182 0.000000 19 H 1.091081 2.231119 3.369289 0.000000 20 H 2.231274 1.091553 2.259102 2.741693 0.000000 21 O 2.358149 2.358954 1.409261 3.366612 3.364734 22 O 3.523785 2.506863 1.219633 4.557125 2.928740 23 O 2.506272 3.524323 3.405742 2.930173 4.555522 21 22 23 21 O 0.000000 22 O 2.237412 0.000000 23 O 2.237409 4.441977 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.804452 -0.722509 1.402229 2 6 0 0.809064 0.700926 1.411779 3 6 0 1.352073 1.365096 0.347008 4 6 0 2.424316 0.756054 -0.485485 5 6 0 2.404746 -0.765688 -0.510868 6 6 0 1.333218 -1.375921 0.322864 7 1 0 1.211017 2.452281 0.231108 8 1 0 2.379345 1.156296 -1.533320 9 1 0 2.327433 -1.128984 -1.570366 10 1 0 1.189099 -2.462094 0.199085 11 1 0 0.231218 -1.258988 2.174049 12 1 0 0.233786 1.230449 2.186860 13 1 0 3.388006 -1.150640 -0.117588 14 1 0 3.408324 1.101504 -0.058514 15 6 0 -1.461397 1.145625 -0.251637 16 6 0 -0.295465 0.686122 -1.061034 17 6 0 -0.304496 -0.695222 -1.055628 18 6 0 -1.478498 -1.130985 -0.242349 19 1 0 0.217757 1.360288 -1.748465 20 1 0 0.187170 -1.381235 -1.747828 21 8 0 -2.153890 0.013969 0.225565 22 8 0 -1.958102 -2.209139 0.065981 23 8 0 -1.925662 2.232687 0.048919 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579885 0.8563853 0.6480116 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 468.4833132307 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 0.000047 -0.000275 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) = -0.558263945267E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9988 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 0.000046605 0.000022397 0.000041121 2 6 0.000010418 -0.000021214 0.000032048 3 6 0.006425023 0.005961821 -0.015091549 4 6 -0.000020924 -0.000168768 0.000103102 5 6 0.000051636 0.000000374 -0.000065622 6 6 0.007633879 -0.005239778 -0.017267219 7 1 -0.000003955 -0.000014509 0.000026515 8 1 0.000047847 0.000004640 0.000133025 9 1 0.000020179 -0.000005428 -0.000015522 10 1 -0.000004295 0.000014125 0.000071856 11 1 -0.000010891 -0.000027507 -0.000026669 12 1 -0.000002921 0.000025629 -0.000016642 13 1 0.000027745 0.000024392 -0.000004747 14 1 -0.000012162 0.000086274 0.000006854 15 6 -0.000012951 0.000011025 -0.000049340 16 6 -0.006521321 -0.006015611 0.014999766 17 6 -0.007619447 0.005325948 0.017179869 18 6 -0.000031582 -0.000001236 0.000051079 19 1 0.000040932 0.000034326 -0.000084707 20 1 -0.000041904 0.000005480 0.000004799 21 8 -0.000011874 -0.000008187 -0.000013946 22 8 -0.000005347 0.000034345 -0.000013504 23 8 -0.000004687 -0.000048538 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.017267219 RMS 0.004462173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019146714 RMS 0.002195177 Search for a local minimum. Step number 26 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 15 16 17 18 19 20 21 22 23 24 25 26 DE= -1.86D-06 DEPred=-1.27D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 2.5227D+00 4.0484D-02 Trust test= 1.47D+00 RLast= 1.35D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00319 0.00570 0.01013 0.01136 0.01278 Eigenvalues --- 0.01443 0.01603 0.02034 0.02116 0.02267 Eigenvalues --- 0.02382 0.02551 0.02736 0.03269 0.03931 Eigenvalues --- 0.04569 0.04587 0.05007 0.05596 0.06855 Eigenvalues --- 0.08907 0.09363 0.09779 0.10945 0.11789 Eigenvalues --- 0.14472 0.15441 0.15515 0.15827 0.16067 Eigenvalues --- 0.18549 0.21101 0.21289 0.24053 0.24779 Eigenvalues --- 0.25050 0.25848 0.27928 0.30582 0.30805 Eigenvalues --- 0.31116 0.31221 0.31568 0.32545 0.32673 Eigenvalues --- 0.33585 0.33668 0.33779 0.33814 0.33961 Eigenvalues --- 0.35301 0.39052 0.42318 0.43157 0.44132 Eigenvalues --- 0.46125 0.53581 0.60932 0.73467 0.97192 Eigenvalues --- 0.999871000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-2.01488003D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.81265 -0.60643 -0.36696 0.14932 0.01142 Iteration 1 RMS(Cart)= 0.00216817 RMS(Int)= 0.00000370 Iteration 2 RMS(Cart)= 0.00000419 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68998 0.00019 -0.00020 0.00009 -0.00010 2.68988 R2 2.58524 0.00027 0.00009 0.00005 0.00015 2.58539 R3 2.08051 0.00000 -0.00007 0.00001 -0.00006 2.08045 R4 2.58397 -0.00005 -0.00001 0.00006 0.00005 2.58402 R5 2.08049 0.00001 0.00001 0.00002 0.00003 2.08052 R6 2.81162 -0.00031 0.00024 0.00007 0.00031 2.81193 R7 2.08325 -0.00001 0.00000 -0.00001 -0.00001 2.08323 R8 4.29179 0.01452 0.00000 0.00000 0.00000 4.29179 R9 2.87631 -0.00002 -0.00013 -0.00014 -0.00027 2.87604 R10 2.12136 -0.00060 0.00026 -0.00009 0.00017 2.12153 R11 2.12954 0.00002 -0.00018 -0.00002 -0.00020 2.12934 R12 4.93834 0.00283 0.00007 0.00060 0.00067 4.93901 R13 2.81288 -0.00004 0.00010 -0.00011 -0.00001 2.81287 R14 2.12163 -0.00002 -0.00002 -0.00004 -0.00006 2.12157 R15 2.12933 0.00000 0.00002 -0.00003 0.00000 2.12932 R16 2.08373 0.00000 0.00010 0.00000 0.00010 2.08383 R17 4.24482 0.01915 0.00000 0.00000 0.00000 4.24482 R18 4.12305 0.00012 -0.00504 -0.00129 -0.00634 4.11672 R19 2.81922 -0.00004 -0.00019 -0.00009 -0.00029 2.81893 R20 2.66439 -0.00003 0.00001 -0.00006 -0.00005 2.66434 R21 2.30483 -0.00005 0.00005 -0.00005 0.00000 2.30483 R22 2.61044 -0.00027 0.00018 -0.00007 0.00011 2.61055 R23 2.06184 0.00024 0.00011 0.00004 0.00015 2.06199 R24 2.82171 -0.00002 0.00011 -0.00004 0.00007 2.82178 R25 2.06274 0.00002 -0.00020 0.00003 -0.00017 2.06257 R26 2.66312 -0.00006 0.00004 -0.00004 0.00000 2.66311 R27 2.30477 -0.00004 0.00001 -0.00001 -0.00001 2.30477 A1 2.07333 0.00024 -0.00021 -0.00006 -0.00028 2.07306 A2 2.07630 -0.00007 0.00027 0.00010 0.00037 2.07667 A3 2.11954 -0.00013 0.00003 -0.00008 -0.00005 2.11949 A4 2.07347 -0.00008 0.00001 0.00003 0.00003 2.07351 A5 2.07600 0.00008 -0.00004 0.00009 0.00005 2.07605 A6 2.12010 -0.00001 -0.00005 -0.00008 -0.00013 2.11997 A7 2.12124 -0.00014 0.00026 0.00010 0.00036 2.12160 A8 2.10607 0.00009 -0.00012 0.00000 -0.00012 2.10595 A9 2.02315 0.00009 -0.00018 -0.00002 -0.00020 2.02294 A10 1.99250 0.00046 -0.00005 0.00010 0.00005 1.99255 A11 1.92566 0.00028 -0.00133 -0.00007 -0.00140 1.92426 A12 1.86691 -0.00135 0.00015 0.00008 0.00024 1.86714 A13 1.12327 0.00176 0.00014 -0.00038 -0.00023 1.12303 A14 1.91812 -0.00014 -0.00001 -0.00017 -0.00018 1.91794 A15 1.90078 0.00018 0.00070 -0.00005 0.00065 1.90143 A16 1.78467 -0.00006 0.00088 0.00177 0.00265 1.78732 A17 1.85391 0.00054 0.00064 0.00011 0.00074 1.85465 A18 2.58590 -0.00025 -0.00178 -0.00177 -0.00355 2.58236 A19 1.99302 -0.00014 -0.00017 0.00000 -0.00017 1.99285 A20 1.91786 -0.00012 0.00011 -0.00007 0.00004 1.91790 A21 1.90130 0.00019 0.00013 -0.00001 0.00012 1.90142 A22 1.92447 0.00033 -0.00012 0.00002 -0.00010 1.92437 A23 1.86776 -0.00024 -0.00014 0.00001 -0.00013 1.86763 A24 1.85346 -0.00001 0.00022 0.00005 0.00027 1.85373 A25 2.12274 -0.00026 0.00007 -0.00022 -0.00015 2.12259 A26 2.10427 0.00003 -0.00011 0.00002 -0.00009 2.10418 A27 2.02088 0.00019 -0.00022 0.00022 0.00000 2.02088 A28 1.89680 0.00001 0.00003 0.00002 0.00004 1.89685 A29 2.35421 0.00002 0.00003 0.00003 0.00006 2.35427 A30 2.03198 -0.00003 -0.00007 -0.00004 -0.00011 2.03187 A31 1.87629 0.00001 0.00011 0.00002 0.00013 1.87642 A32 2.11662 0.00001 0.00041 -0.00007 0.00034 2.11696 A33 2.24389 -0.00006 -0.00070 0.00015 -0.00055 2.24335 A34 1.87454 0.00005 -0.00017 -0.00002 -0.00019 1.87435 A35 2.24341 -0.00004 0.00100 -0.00002 0.00098 2.24438 A36 2.11312 -0.00001 -0.00087 -0.00002 -0.00089 2.11223 A37 1.89711 -0.00001 0.00005 0.00001 0.00007 1.89717 A38 2.35301 0.00001 0.00009 0.00000 0.00009 2.35311 A39 2.03287 0.00000 -0.00014 -0.00002 -0.00016 2.03271 A40 1.52058 0.00354 -0.00015 -0.00044 -0.00059 1.51999 A41 1.92423 0.00285 -0.00045 -0.00113 -0.00159 1.92264 A42 1.88004 -0.00005 -0.00002 -0.00003 -0.00005 1.87999 D1 -0.00959 0.00022 0.00021 0.00041 0.00062 -0.00897 D2 2.95818 0.00020 -0.00032 0.00060 0.00028 2.95847 D3 -2.97476 0.00002 -0.00033 0.00069 0.00037 -2.97440 D4 -0.00699 -0.00001 -0.00085 0.00088 0.00004 -0.00696 D5 0.48239 -0.00012 0.00056 0.00048 0.00104 0.48343 D6 -2.95338 -0.00025 -0.00053 0.00060 0.00007 -2.95331 D7 -2.84016 0.00010 0.00113 0.00021 0.00134 -2.83883 D8 0.00725 -0.00003 0.00004 0.00033 0.00037 0.00762 D9 -0.47916 0.00015 0.00017 0.00029 0.00046 -0.47870 D10 2.94564 -0.00003 0.00037 -0.00004 0.00033 2.94597 D11 2.84083 0.00017 0.00071 0.00007 0.00078 2.84161 D12 -0.01756 -0.00001 0.00091 -0.00025 0.00065 -0.01691 D13 0.47415 -0.00050 -0.00124 -0.00178 -0.00301 0.47113 D14 2.64427 -0.00011 -0.00235 -0.00198 -0.00433 2.63994 D15 -1.62970 -0.00007 -0.00219 -0.00184 -0.00403 -1.63373 D16 2.08766 -0.00003 -0.00010 0.00012 0.00001 2.08767 D17 -2.93796 -0.00033 -0.00142 -0.00146 -0.00288 -2.94084 D18 -0.76784 0.00006 -0.00254 -0.00166 -0.00420 -0.77203 D19 1.24138 0.00011 -0.00237 -0.00152 -0.00390 1.23748 D20 -1.32445 0.00015 -0.00028 0.00043 0.00014 -1.32431 D21 -0.01996 0.00060 0.00180 0.00245 0.00425 -0.01570 D22 2.15279 0.00084 0.00160 0.00243 0.00403 2.15682 D23 -2.10660 0.00087 0.00200 0.00245 0.00444 -2.10216 D24 -2.19410 -0.00001 0.00362 0.00259 0.00621 -2.18789 D25 -0.02136 0.00023 0.00341 0.00257 0.00599 -0.01537 D26 2.00244 0.00025 0.00381 0.00259 0.00640 2.00884 D27 2.06490 -0.00069 0.00246 0.00259 0.00505 2.06995 D28 -2.04554 -0.00045 0.00225 0.00256 0.00482 -2.04072 D29 -0.02174 -0.00043 0.00265 0.00258 0.00524 -0.01651 D30 -1.19239 -0.00133 0.00130 0.00216 0.00346 -1.18893 D31 0.98036 -0.00109 0.00110 0.00214 0.00324 0.98359 D32 3.00416 -0.00106 0.00149 0.00216 0.00365 3.00781 D33 -1.03417 -0.00131 0.00016 -0.00118 -0.00103 -1.03520 D34 0.90528 -0.00069 -0.00028 -0.00185 -0.00213 0.90315 D35 -2.44484 -0.00175 -0.00174 -0.00202 -0.00375 -2.44859 D36 -0.44652 -0.00028 -0.00160 -0.00199 -0.00359 -0.45012 D37 2.97603 -0.00013 -0.00058 -0.00208 -0.00266 2.97337 D38 -2.61574 -0.00028 -0.00152 -0.00192 -0.00344 -2.61918 D39 0.80681 -0.00012 -0.00049 -0.00201 -0.00250 0.80431 D40 1.65890 -0.00030 -0.00164 -0.00200 -0.00364 1.65525 D41 -1.20174 -0.00015 -0.00062 -0.00209 -0.00271 -1.20444 D42 -0.00163 0.00004 0.00021 -0.00073 -0.00052 -0.00215 D43 2.84341 -0.00009 -0.00050 -0.00037 -0.00088 2.84254 D44 -3.12039 0.00005 0.00095 -0.00116 -0.00020 -3.12059 D45 -0.27534 -0.00007 0.00024 -0.00080 -0.00056 -0.27590 D46 0.00193 -0.00003 -0.00005 0.00029 0.00024 0.00217 D47 3.12546 -0.00004 -0.00064 0.00063 -0.00001 3.12545 D48 0.00067 -0.00003 -0.00027 0.00084 0.00057 0.00124 D49 2.79751 -0.00005 -0.00062 0.00065 0.00003 2.79754 D50 -2.81580 0.00009 0.00025 0.00050 0.00074 -2.81506 D51 -0.01895 0.00007 -0.00010 0.00031 0.00021 -0.01875 D52 2.18933 -0.00030 0.00064 0.00061 0.00126 2.19058 D53 2.36130 0.00004 0.00096 0.00186 0.00281 2.36412 D54 -1.31671 -0.00044 -0.00002 0.00102 0.00099 -1.31571 D55 -1.14473 -0.00010 0.00029 0.00226 0.00255 -1.14218 D56 0.00050 0.00001 0.00025 -0.00068 -0.00044 0.00007 D57 3.11940 0.00000 0.00020 -0.00094 -0.00074 3.11866 D58 -2.82733 0.00004 0.00013 -0.00051 -0.00038 -2.82771 D59 0.29157 0.00003 0.00008 -0.00076 -0.00068 0.29089 D60 -0.00152 0.00001 -0.00011 0.00022 0.00011 -0.00142 D61 -3.12513 0.00002 -0.00007 0.00042 0.00035 -3.12479 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.009256 0.001800 NO RMS Displacement 0.002168 0.001200 NO Predicted change in Energy=-1.304341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378264 0.129699 0.502413 2 6 0 0.317315 1.551592 0.527612 3 6 0 -0.888726 2.163029 0.324147 4 6 0 -1.962037 1.519672 -0.480999 5 6 0 -1.905442 -0.001169 -0.492628 6 6 0 -0.774160 -0.575202 0.286050 7 1 0 -1.011868 3.241477 0.516683 8 1 0 -2.971144 1.861635 -0.127240 9 1 0 -2.880667 -0.422419 -0.129432 10 1 0 -0.799521 -1.667562 0.434654 11 1 0 1.305919 -0.370242 0.821098 12 1 0 1.197352 2.116691 0.871590 13 1 0 -1.786595 -0.354669 -1.555910 14 1 0 -1.852918 1.897874 -1.536805 15 6 0 -0.650034 1.886894 3.186633 16 6 0 -1.735199 1.397510 2.287673 17 6 0 -1.663071 0.018195 2.261757 18 6 0 -0.530427 -0.386243 3.146773 19 1 0 -2.571314 2.039886 2.006795 20 1 0 -2.433046 -0.698498 1.970581 21 8 0 0.056365 0.774793 3.688699 22 8 0 -0.048866 -1.451548 3.494219 23 8 0 -0.280770 2.983489 3.572249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423421 0.000000 3 C 2.402389 1.367402 0.000000 4 C 2.894155 2.492742 1.488007 0.000000 5 C 2.494503 2.896998 2.526773 1.521937 0.000000 6 C 1.368130 2.402690 2.740891 2.527432 1.488507 7 H 3.408201 2.150014 1.102400 2.205177 3.511686 8 H 3.822905 3.367331 2.151988 1.122667 2.176986 9 H 3.365218 3.815169 3.295163 2.176969 1.122688 10 H 2.149864 3.408652 3.833222 3.514018 2.204491 11 H 1.100929 2.181035 3.388346 3.993341 3.489259 12 H 2.180672 1.100965 2.157212 3.488219 3.996717 13 H 3.026206 3.521552 3.267964 2.167802 1.126790 14 H 3.501861 3.015235 2.112609 1.126796 2.167816 15 C 3.369001 2.849313 2.885662 3.912509 4.321780 16 C 3.043226 2.708205 2.271116 2.780634 3.116947 17 C 2.697179 3.046390 2.992366 3.141103 2.765096 18 C 2.843335 3.366582 3.820259 4.340824 3.909499 19 H 3.822564 3.281858 2.382765 2.613611 3.294906 20 H 3.277940 3.835302 3.644722 3.339516 2.613815 21 O 3.266831 3.265576 3.760400 4.692034 4.683407 22 O 3.410819 4.237180 4.880562 5.318903 4.630920 23 O 4.242916 3.417287 3.404839 4.625824 5.298204 6 7 8 9 10 6 C 0.000000 7 H 3.831023 0.000000 8 H 3.306921 2.481404 0.000000 9 H 2.152520 4.163413 2.285846 0.000000 10 H 1.102713 4.914314 4.181735 2.489929 0.000000 11 H 2.157548 4.302246 4.916695 4.293452 2.503049 12 H 3.387625 2.504348 4.294075 4.907073 4.301044 13 H 2.113404 4.222335 2.890719 1.799006 2.580765 14 H 3.256167 2.594118 1.799615 2.901848 4.208162 15 C 3.806665 3.015701 4.045979 4.615727 4.497765 16 C 2.970132 2.657034 2.752232 3.235218 3.701870 17 C 2.246264 3.722754 3.288866 2.719277 2.631691 18 C 2.877299 4.506607 4.661461 4.032178 3.011607 19 H 3.609628 2.469033 2.178473 3.274463 4.399551 20 H 2.367434 4.433618 3.353309 2.164864 2.442654 21 O 3.753702 4.157805 4.990835 4.963628 4.157697 22 O 3.403878 5.640707 5.712431 4.712648 3.157702 23 O 4.868965 3.152387 4.709872 5.662342 5.634348 11 12 13 14 15 11 H 0.000000 12 H 2.489813 0.000000 13 H 3.900520 4.572124 0.000000 14 H 4.547781 3.892608 2.253601 0.000000 15 C 3.810009 2.970702 5.367316 4.874209 0.000000 16 C 3.811062 3.335022 4.224441 3.858867 1.491713 17 C 3.322842 3.810285 3.837821 4.242442 2.318118 18 C 2.963307 3.798204 4.867667 5.376065 2.276630 19 H 4.716729 3.936679 4.363776 3.618475 2.259810 20 H 3.925420 4.723648 3.601701 4.402209 3.367812 21 O 3.331010 3.322446 5.672575 5.675612 1.409908 22 O 3.185945 4.600389 5.452215 6.307491 3.406054 23 O 4.618866 3.198398 6.301494 5.454598 1.219663 16 17 18 19 20 16 C 0.000000 17 C 1.381443 0.000000 18 C 2.317607 1.493219 0.000000 19 H 1.091159 2.230952 3.369106 0.000000 20 H 2.231767 1.091464 2.258515 2.742112 0.000000 21 O 2.358040 2.359039 1.409259 3.366595 3.364474 22 O 3.523720 2.506943 1.219629 4.556895 2.927946 23 O 2.506158 3.524360 3.405650 2.930465 4.555728 21 22 23 21 O 0.000000 22 O 2.237295 0.000000 23 O 2.237311 4.441781 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.803841 -0.720109 1.403305 2 6 0 0.809799 0.703279 1.410960 3 6 0 1.352977 1.365573 0.345074 4 6 0 2.424022 0.754593 -0.487832 5 6 0 2.405399 -0.767089 -0.508591 6 6 0 1.332302 -1.375164 0.324690 7 1 0 1.213073 2.452784 0.228098 8 1 0 2.374587 1.151518 -1.536826 9 1 0 2.330419 -1.133701 -1.567081 10 1 0 1.187194 -2.461393 0.202104 11 1 0 0.230278 -1.255358 2.175691 12 1 0 0.235103 1.234432 2.185379 13 1 0 3.387889 -1.150377 -0.111780 14 1 0 3.408696 1.102638 -0.064806 15 6 0 -1.461755 1.145172 -0.251375 16 6 0 -0.296013 0.686329 -1.061138 17 6 0 -0.304075 -0.695079 -1.055692 18 6 0 -1.477985 -1.131383 -0.242502 19 1 0 0.216582 1.360416 -1.749239 20 1 0 0.187367 -1.381540 -1.747466 21 8 0 -2.153798 0.013211 0.225680 22 8 0 -1.957492 -2.209687 0.065439 23 8 0 -1.926492 2.231957 0.049449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580250 0.8563411 0.6480162 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 468.4831001623 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000359 -0.000019 -0.000040 Ang= 0.04 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) = -0.558284394327E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 0.9988 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 -0.000048591 -0.000013648 0.000011544 2 6 0.000005562 0.000014181 0.000055775 3 6 0.006433614 0.005893451 -0.015161310 4 6 -0.000003181 -0.000000126 0.000340011 5 6 0.000096700 -0.000031198 -0.000026817 6 6 0.007693584 -0.005327018 -0.017247885 7 1 -0.000012794 -0.000012710 0.000037276 8 1 0.000020428 -0.000004634 -0.000001530 9 1 0.000003286 -0.000009309 -0.000020510 10 1 -0.000004616 0.000044442 0.000070976 11 1 0.000000953 -0.000012657 -0.000002848 12 1 0.000000094 0.000020875 -0.000034114 13 1 0.000015616 0.000015802 -0.000004762 14 1 -0.000031824 0.000062167 -0.000011064 15 6 0.000013268 0.000052255 0.000035836 16 6 -0.006684815 -0.006088698 0.014837575 17 6 -0.007462478 0.005330429 0.017242011 18 6 -0.000004442 0.000005961 0.000069555 19 1 0.000099143 0.000045511 -0.000050420 20 1 -0.000122292 0.000045212 -0.000075888 21 8 -0.000002053 -0.000013463 -0.000025498 22 8 -0.000005460 0.000001416 -0.000029575 23 8 0.000000298 -0.000018241 -0.000008338 ------------------------------------------------------------------- Cartesian Forces: Max 0.017247885 RMS 0.004463292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019083249 RMS 0.002189421 Search for a local minimum. Step number 27 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 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -2.04D-06 DEPred=-1.30D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.5227D+00 6.9730D-02 Trust test= 1.57D+00 RLast= 2.32D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00180 0.00498 0.01018 0.01147 0.01284 Eigenvalues --- 0.01378 0.01612 0.02095 0.02133 0.02193 Eigenvalues --- 0.02384 0.02493 0.02760 0.03199 0.03944 Eigenvalues --- 0.04605 0.04696 0.05133 0.05336 0.06863 Eigenvalues --- 0.08981 0.09329 0.09782 0.10809 0.11790 Eigenvalues --- 0.14564 0.15392 0.15574 0.15940 0.16103 Eigenvalues --- 0.18861 0.21020 0.21268 0.24106 0.24771 Eigenvalues --- 0.25040 0.26169 0.27976 0.30698 0.30775 Eigenvalues --- 0.31128 0.31208 0.31638 0.32624 0.33188 Eigenvalues --- 0.33580 0.33700 0.33734 0.33800 0.35149 Eigenvalues --- 0.36112 0.40386 0.42658 0.43179 0.44459 Eigenvalues --- 0.48357 0.53418 0.61878 0.73172 0.97201 Eigenvalues --- 0.996481000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.01244091D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.13394 -1.08842 -0.35263 0.29553 0.01157 Iteration 1 RMS(Cart)= 0.00374942 RMS(Int)= 0.00000950 Iteration 2 RMS(Cart)= 0.00001293 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68988 0.00022 0.00002 -0.00009 -0.00008 2.68980 R2 2.58539 0.00021 0.00017 -0.00001 0.00017 2.58556 R3 2.08045 0.00001 -0.00007 0.00001 -0.00006 2.08039 R4 2.58402 -0.00006 0.00009 -0.00005 0.00004 2.58405 R5 2.08052 0.00000 0.00003 -0.00002 0.00001 2.08054 R6 2.81193 -0.00037 0.00028 -0.00011 0.00017 2.81210 R7 2.08323 0.00000 -0.00002 -0.00001 -0.00003 2.08321 R8 4.29179 0.01450 0.00000 0.00000 0.00000 4.29179 R9 2.87604 0.00008 -0.00012 0.00012 0.00000 2.87604 R10 2.12153 -0.00061 0.00013 0.00007 0.00020 2.12174 R11 2.12934 0.00003 -0.00010 0.00000 -0.00010 2.12924 R12 4.93901 0.00280 -0.00103 0.00059 -0.00046 4.93855 R13 2.81287 -0.00005 -0.00008 0.00004 -0.00004 2.81283 R14 2.12157 -0.00001 -0.00005 -0.00001 -0.00006 2.12151 R15 2.12932 0.00000 -0.00001 0.00004 0.00003 2.12935 R16 2.08383 -0.00003 0.00006 -0.00003 0.00003 2.08386 R17 4.24482 0.01908 0.00000 0.00000 0.00000 4.24482 R18 4.11672 0.00015 -0.00765 -0.00106 -0.00871 4.10801 R19 2.81893 0.00005 -0.00018 0.00016 -0.00002 2.81891 R20 2.66434 0.00000 -0.00003 0.00010 0.00007 2.66441 R21 2.30483 -0.00002 -0.00002 0.00004 0.00002 2.30485 R22 2.61055 -0.00033 -0.00006 -0.00004 -0.00010 2.61045 R23 2.06199 0.00019 0.00018 -0.00015 0.00003 2.06202 R24 2.82178 -0.00001 0.00010 0.00001 0.00011 2.82189 R25 2.06257 0.00008 -0.00009 0.00004 -0.00005 2.06252 R26 2.66311 -0.00004 -0.00002 0.00004 0.00002 2.66314 R27 2.30477 -0.00001 -0.00002 0.00003 0.00000 2.30477 A1 2.07306 0.00028 -0.00020 0.00004 -0.00017 2.07289 A2 2.07667 -0.00011 0.00045 -0.00007 0.00038 2.07705 A3 2.11949 -0.00013 -0.00016 0.00007 -0.00009 2.11940 A4 2.07351 -0.00006 0.00010 0.00005 0.00015 2.07365 A5 2.07605 0.00007 0.00014 -0.00003 0.00011 2.07616 A6 2.11997 -0.00001 -0.00023 -0.00006 -0.00028 2.11969 A7 2.12160 -0.00015 0.00027 0.00029 0.00056 2.12216 A8 2.10595 0.00010 -0.00008 -0.00007 -0.00015 2.10580 A9 2.02294 0.00009 -0.00006 -0.00011 -0.00017 2.02277 A10 1.99255 0.00044 0.00012 -0.00001 0.00009 1.99264 A11 1.92426 0.00034 -0.00120 0.00008 -0.00112 1.92314 A12 1.86714 -0.00134 0.00006 -0.00001 0.00007 1.86721 A13 1.12303 0.00179 -0.00006 -0.00035 -0.00041 1.12262 A14 1.91794 -0.00013 0.00003 0.00008 0.00011 1.91805 A15 1.90143 0.00016 0.00047 -0.00002 0.00045 1.90188 A16 1.78732 -0.00006 0.00291 0.00198 0.00488 1.79220 A17 1.85465 0.00051 0.00059 -0.00013 0.00045 1.85511 A18 2.58236 -0.00023 -0.00362 -0.00198 -0.00560 2.57675 A19 1.99285 -0.00010 -0.00010 0.00003 -0.00008 1.99276 A20 1.91790 -0.00014 0.00008 -0.00004 0.00005 1.91794 A21 1.90142 0.00018 0.00001 0.00002 0.00003 1.90145 A22 1.92437 0.00033 -0.00016 0.00007 -0.00008 1.92429 A23 1.86763 -0.00026 -0.00011 -0.00008 -0.00019 1.86745 A24 1.85373 -0.00001 0.00030 0.00000 0.00030 1.85403 A25 2.12259 -0.00032 -0.00031 -0.00022 -0.00054 2.12205 A26 2.10418 0.00006 -0.00009 0.00007 -0.00001 2.10417 A27 2.02088 0.00022 0.00022 0.00018 0.00040 2.02128 A28 1.89685 0.00000 0.00005 -0.00004 0.00000 1.89685 A29 2.35427 0.00001 0.00009 0.00000 0.00008 2.35435 A30 2.03187 0.00000 -0.00014 0.00004 -0.00010 2.03177 A31 1.87642 -0.00001 0.00007 -0.00005 0.00002 1.87643 A32 2.11696 -0.00003 -0.00006 -0.00017 -0.00023 2.11673 A33 2.24335 0.00001 -0.00001 0.00004 0.00003 2.24338 A34 1.87435 0.00010 -0.00008 0.00012 0.00004 1.87439 A35 2.24438 -0.00016 0.00094 -0.00036 0.00058 2.24497 A36 2.11223 0.00007 -0.00086 0.00036 -0.00050 2.11173 A37 1.89717 -0.00003 0.00002 -0.00007 -0.00005 1.89712 A38 2.35311 0.00000 0.00009 -0.00002 0.00007 2.35318 A39 2.03271 0.00004 -0.00011 0.00010 -0.00001 2.03270 A40 1.51999 0.00352 -0.00044 -0.00043 -0.00087 1.51912 A41 1.92264 0.00284 -0.00138 -0.00108 -0.00249 1.92015 A42 1.87999 -0.00004 -0.00005 0.00005 0.00000 1.87998 D1 -0.00897 0.00022 0.00061 0.00111 0.00172 -0.00725 D2 2.95847 0.00020 0.00068 0.00084 0.00152 2.95998 D3 -2.97440 0.00002 0.00010 0.00090 0.00100 -2.97340 D4 -0.00696 0.00000 0.00016 0.00063 0.00079 -0.00617 D5 0.48343 -0.00013 0.00111 -0.00019 0.00091 0.48435 D6 -2.95331 -0.00026 0.00040 -0.00003 0.00037 -2.95294 D7 -2.83883 0.00008 0.00170 0.00001 0.00171 -2.83712 D8 0.00762 -0.00004 0.00099 0.00018 0.00117 0.00879 D9 -0.47870 0.00015 0.00063 0.00008 0.00071 -0.47799 D10 2.94597 -0.00003 0.00005 -0.00036 -0.00030 2.94567 D11 2.84161 0.00016 0.00052 0.00036 0.00088 2.84249 D12 -0.01691 -0.00002 -0.00005 -0.00008 -0.00013 -0.01704 D13 0.47113 -0.00052 -0.00340 -0.00226 -0.00565 0.46548 D14 2.63994 -0.00010 -0.00422 -0.00210 -0.00632 2.63362 D15 -1.63373 -0.00006 -0.00410 -0.00221 -0.00632 -1.64005 D16 2.08767 -0.00003 -0.00002 -0.00005 -0.00007 2.08760 D17 -2.94084 -0.00034 -0.00285 -0.00184 -0.00469 -2.94553 D18 -0.77203 0.00008 -0.00368 -0.00168 -0.00536 -0.77739 D19 1.23748 0.00012 -0.00356 -0.00179 -0.00535 1.23212 D20 -1.32431 0.00015 0.00052 0.00037 0.00089 -1.32341 D21 -0.01570 0.00062 0.00466 0.00300 0.00766 -0.00804 D22 2.15682 0.00087 0.00445 0.00308 0.00753 2.16435 D23 -2.10216 0.00088 0.00486 0.00307 0.00793 -2.09422 D24 -2.18789 -0.00006 0.00614 0.00284 0.00898 -2.17890 D25 -0.01537 0.00020 0.00593 0.00292 0.00885 -0.00652 D26 2.00884 0.00021 0.00634 0.00291 0.00926 2.01810 D27 2.06995 -0.00069 0.00515 0.00296 0.00812 2.07807 D28 -2.04072 -0.00044 0.00494 0.00305 0.00799 -2.03273 D29 -0.01651 -0.00042 0.00535 0.00304 0.00839 -0.00811 D30 -1.18893 -0.00135 0.00357 0.00261 0.00619 -1.18274 D31 0.98359 -0.00109 0.00336 0.00269 0.00606 0.98965 D32 3.00781 -0.00108 0.00377 0.00268 0.00646 3.01426 D33 -1.03520 -0.00127 -0.00169 -0.00114 -0.00283 -1.03803 D34 0.90315 -0.00067 -0.00282 -0.00203 -0.00484 0.89830 D35 -2.44859 -0.00177 -0.00441 -0.00200 -0.00639 -2.45499 D36 -0.45012 -0.00027 -0.00387 -0.00197 -0.00584 -0.45596 D37 2.97337 -0.00013 -0.00315 -0.00211 -0.00527 2.96810 D38 -2.61918 -0.00027 -0.00379 -0.00199 -0.00578 -2.62496 D39 0.80431 -0.00014 -0.00307 -0.00214 -0.00520 0.79911 D40 1.65525 -0.00028 -0.00400 -0.00198 -0.00599 1.64927 D41 -1.20444 -0.00014 -0.00328 -0.00213 -0.00541 -1.20985 D42 -0.00215 0.00005 -0.00068 0.00031 -0.00037 -0.00253 D43 2.84254 -0.00006 -0.00069 -0.00024 -0.00093 2.84161 D44 -3.12059 0.00004 -0.00023 0.00055 0.00031 -3.12027 D45 -0.27590 -0.00007 -0.00024 0.00000 -0.00024 -0.27614 D46 0.00217 -0.00004 0.00035 -0.00020 0.00016 0.00233 D47 3.12545 -0.00003 0.00000 -0.00039 -0.00038 3.12506 D48 0.00124 -0.00004 0.00070 -0.00029 0.00042 0.00166 D49 2.79754 -0.00001 0.00047 0.00019 0.00066 2.79820 D50 -2.81506 0.00008 0.00073 0.00037 0.00109 -2.81396 D51 -0.01875 0.00011 0.00049 0.00084 0.00133 -0.01742 D52 2.19058 -0.00027 0.00105 0.00174 0.00280 2.19338 D53 2.36412 0.00006 0.00294 0.00301 0.00595 2.37006 D54 -1.31571 -0.00041 0.00105 0.00103 0.00209 -1.31362 D55 -1.14218 -0.00008 0.00294 0.00230 0.00524 -1.13694 D56 0.00007 0.00002 -0.00051 0.00017 -0.00034 -0.00027 D57 3.11866 0.00001 -0.00056 0.00055 0.00000 3.11865 D58 -2.82771 0.00005 -0.00071 -0.00010 -0.00080 -2.82851 D59 0.29089 0.00004 -0.00075 0.00028 -0.00047 0.29042 D60 -0.00142 0.00001 0.00008 0.00002 0.00010 -0.00132 D61 -3.12479 0.00002 0.00011 -0.00028 -0.00016 -3.12495 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.014602 0.001800 NO RMS Displacement 0.003746 0.001200 NO Predicted change in Energy=-1.189438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.378792 0.130665 0.503511 2 6 0 0.317096 1.552529 0.526081 3 6 0 -0.889389 2.163116 0.322558 4 6 0 -1.964047 1.518068 -0.479600 5 6 0 -1.903236 -0.002581 -0.494265 6 6 0 -0.773286 -0.575065 0.287441 7 1 0 -1.012705 3.241811 0.513511 8 1 0 -2.972308 1.856702 -0.119935 9 1 0 -2.878560 -0.427312 -0.135519 10 1 0 -0.798473 -1.667136 0.438316 11 1 0 1.306475 -0.368555 0.823128 12 1 0 1.197010 2.118854 0.868376 13 1 0 -1.779150 -0.353496 -1.557822 14 1 0 -1.860645 1.898956 -1.534961 15 6 0 -0.647357 1.886165 3.186929 16 6 0 -1.733741 1.399766 2.287841 17 6 0 -1.664927 0.020345 2.261311 18 6 0 -0.533536 -0.387295 3.146558 19 1 0 -2.568521 2.044286 2.007848 20 1 0 -2.436039 -0.694814 1.969468 21 8 0 0.056132 0.772118 3.688869 22 8 0 -0.054636 -1.453899 3.493704 23 8 0 -0.275539 2.981658 3.573266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423381 0.000000 3 C 2.402475 1.367422 0.000000 4 C 2.894873 2.493229 1.488098 0.000000 5 C 2.494186 2.896437 2.526921 1.521936 0.000000 6 C 1.368220 2.402610 2.740867 2.527345 1.488486 7 H 3.408166 2.149931 1.102385 2.205133 3.512085 8 H 3.820701 3.366011 2.151335 1.122774 2.177147 9 H 3.366013 3.817028 3.298023 2.176978 1.122655 10 H 2.149951 3.408583 3.833079 3.513781 2.204756 11 H 1.100896 2.181209 3.388473 3.994091 3.488797 12 H 2.180711 1.100972 2.157067 3.488591 3.996098 13 H 3.023279 3.517076 3.265094 2.167833 1.126805 14 H 3.506751 3.018354 2.112699 1.126745 2.168111 15 C 3.366823 2.849841 2.887889 3.913132 4.323863 16 C 3.042572 2.707964 2.271116 2.779526 3.120163 17 C 2.697929 3.047462 2.991938 3.137713 2.765958 18 C 2.843645 3.369479 3.821806 4.338870 3.908923 19 H 3.822516 3.280890 2.381975 2.613368 3.300430 20 H 3.279286 3.835840 3.643104 3.334301 2.614010 21 O 3.265283 3.268084 3.763102 4.691876 4.683791 22 O 3.411738 4.240705 4.882190 5.316539 4.628990 23 O 4.240248 3.417449 3.407920 4.628053 5.300933 6 7 8 9 10 6 C 0.000000 7 H 3.831054 0.000000 8 H 3.303807 2.481900 0.000000 9 H 2.152419 4.167148 2.285990 0.000000 10 H 1.102731 4.914195 4.177874 2.488616 0.000000 11 H 2.157548 4.302233 4.914175 4.293830 2.503038 12 H 3.387735 2.503958 4.292866 4.909281 4.301235 13 H 2.113256 4.219489 2.894152 1.799193 2.583010 14 H 3.259491 2.592007 1.799966 2.899330 4.211775 15 C 3.805331 3.019672 4.042476 4.622673 4.494848 16 C 2.970527 2.657306 2.745946 3.243686 3.701534 17 C 2.246264 3.722640 3.278991 2.723619 2.630903 18 C 2.875289 4.509208 4.653290 4.033952 3.007118 19 H 3.611602 2.467321 2.173865 3.286175 4.401267 20 H 2.368185 4.432010 3.341171 2.167568 2.443657 21 O 3.751339 4.162295 4.985454 4.967594 4.152879 22 O 3.401313 5.643504 5.703619 4.711655 3.151851 23 O 4.867718 3.158036 4.709333 5.670263 5.631399 11 12 13 14 15 11 H 0.000000 12 H 2.490228 0.000000 13 H 3.897465 4.566889 0.000000 14 H 4.553334 3.895336 2.254042 0.000000 15 C 3.806413 2.971788 5.367467 4.875293 0.000000 16 C 3.809889 3.334858 4.226713 3.857345 1.491702 17 C 3.323980 3.812439 3.839086 4.240186 2.318082 18 C 2.963834 3.803378 4.866609 5.376317 2.276666 19 H 4.716032 3.934868 4.368806 3.615758 2.259669 20 H 3.927716 4.725270 3.604133 4.397698 3.367945 21 O 3.328207 3.327234 5.671246 5.677341 1.409944 22 O 3.187878 4.606900 5.450023 6.307994 3.406091 23 O 4.614104 3.198322 6.301758 5.456994 1.219676 16 17 18 19 20 16 C 0.000000 17 C 1.381391 0.000000 18 C 2.317644 1.493277 0.000000 19 H 1.091173 2.230933 3.369037 0.000000 20 H 2.232006 1.091439 2.258235 2.742571 0.000000 21 O 2.358065 2.359052 1.409272 3.366459 3.364394 22 O 3.523763 2.507035 1.219630 4.556828 2.927557 23 O 2.506203 3.524344 3.405655 2.930352 4.555917 21 22 23 21 O 0.000000 22 O 2.237299 0.000000 23 O 2.237284 4.441767 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.802837 -0.716069 1.404868 2 6 0 0.811629 0.707276 1.409795 3 6 0 1.354829 1.366638 0.342079 4 6 0 2.423177 0.752413 -0.492063 5 6 0 2.406161 -0.769373 -0.504968 6 6 0 1.330664 -1.374084 0.327631 7 1 0 1.216549 2.453849 0.223320 8 1 0 2.367641 1.144082 -1.542840 9 1 0 2.335220 -1.141600 -1.561741 10 1 0 1.183234 -2.460205 0.206711 11 1 0 0.228486 -1.249043 2.178192 12 1 0 0.238774 1.241157 2.183713 13 1 0 3.387497 -1.149621 -0.102376 14 1 0 3.409176 1.104155 -0.075363 15 6 0 -1.462793 1.144361 -0.250794 16 6 0 -0.296737 0.686903 -1.060868 17 6 0 -0.303367 -0.694463 -1.055755 18 6 0 -1.477051 -1.132247 -0.242927 19 1 0 0.214567 1.361722 -1.749233 20 1 0 0.188873 -1.380728 -1.747115 21 8 0 -2.153896 0.011557 0.225731 22 8 0 -1.955545 -2.211104 0.064661 23 8 0 -1.928823 2.230559 0.050202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579671 0.8562611 0.6479790 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 468.4755743575 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000560 -0.000050 -0.000129 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) = -0.558308761437E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9988 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 -0.000132129 -0.000066998 -0.000071550 2 6 -0.000011122 0.000050431 0.000083568 3 6 0.006448227 0.005784082 -0.015168662 4 6 0.000026620 0.000093251 0.000445601 5 6 0.000094350 -0.000000527 0.000016370 6 6 0.007787660 -0.005334124 -0.017197511 7 1 -0.000015558 0.000000078 0.000026329 8 1 0.000013713 -0.000042204 -0.000117349 9 1 -0.000012115 0.000000231 -0.000027079 10 1 -0.000008353 0.000060653 0.000042708 11 1 0.000012828 0.000007592 0.000035750 12 1 0.000010603 0.000007671 -0.000039123 13 1 0.000001694 0.000008335 0.000004536 14 1 -0.000058198 0.000021211 -0.000017272 15 6 0.000027604 0.000051154 0.000128695 16 6 -0.006726633 -0.006034936 0.014835450 17 6 -0.007368624 0.005236462 0.017257823 18 6 0.000021355 0.000066459 0.000031525 19 1 0.000096834 0.000052930 -0.000027177 20 1 -0.000161451 0.000087621 -0.000119526 21 8 -0.000019416 -0.000001989 -0.000047678 22 8 -0.000023301 0.000000173 -0.000027636 23 8 -0.000004591 -0.000047557 -0.000047792 ------------------------------------------------------------------- Cartesian Forces: Max 0.017257823 RMS 0.004458612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019043777 RMS 0.002186060 Search for a local minimum. Step number 28 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -2.44D-06 DEPred=-1.19D-06 R= 2.05D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 2.5227D+00 1.1337D-01 Trust test= 2.05D+00 RLast= 3.78D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00097 0.00482 0.01027 0.01150 0.01284 Eigenvalues --- 0.01344 0.01611 0.02076 0.02143 0.02150 Eigenvalues --- 0.02385 0.02423 0.02766 0.03192 0.03960 Eigenvalues --- 0.04615 0.04747 0.05043 0.05290 0.06809 Eigenvalues --- 0.09115 0.09494 0.09793 0.10867 0.11835 Eigenvalues --- 0.14038 0.15394 0.15663 0.15883 0.16296 Eigenvalues --- 0.20113 0.20932 0.21252 0.23938 0.24829 Eigenvalues --- 0.25036 0.26415 0.28048 0.30727 0.30740 Eigenvalues --- 0.31130 0.31193 0.31681 0.32633 0.33279 Eigenvalues --- 0.33606 0.33705 0.33794 0.33902 0.35195 Eigenvalues --- 0.37473 0.40921 0.43091 0.43571 0.45079 Eigenvalues --- 0.48304 0.54046 0.62865 0.69580 0.97285 Eigenvalues --- 0.997731000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.01754804D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.33856 -1.54332 -0.52604 0.80732 -0.07653 Iteration 1 RMS(Cart)= 0.00499420 RMS(Int)= 0.00001662 Iteration 2 RMS(Cart)= 0.00002421 RMS(Int)= 0.00000592 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000592 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68980 0.00023 -0.00007 0.00017 0.00010 2.68990 R2 2.58556 0.00014 0.00013 -0.00010 0.00003 2.58559 R3 2.08039 0.00002 -0.00003 0.00001 -0.00002 2.08037 R4 2.58405 -0.00008 0.00001 0.00000 0.00001 2.58406 R5 2.08054 0.00000 0.00000 0.00001 0.00001 2.08055 R6 2.81210 -0.00038 -0.00009 0.00007 -0.00002 2.81208 R7 2.08321 0.00001 -0.00006 0.00007 0.00001 2.08321 R8 4.29179 0.01448 0.00000 0.00000 0.00000 4.29179 R9 2.87604 0.00006 0.00000 0.00003 0.00003 2.87607 R10 2.12174 -0.00065 0.00006 -0.00008 -0.00002 2.12172 R11 2.12924 0.00002 0.00004 0.00001 0.00005 2.12929 R12 4.93855 0.00281 -0.00129 0.00015 -0.00117 4.93738 R13 2.81283 -0.00006 -0.00008 -0.00013 -0.00022 2.81261 R14 2.12151 0.00000 -0.00009 0.00004 -0.00005 2.12146 R15 2.12935 -0.00001 0.00003 -0.00001 0.00002 2.12937 R16 2.08386 -0.00005 -0.00004 -0.00005 -0.00009 2.08377 R17 4.24482 0.01904 0.00000 0.00000 0.00000 4.24482 R18 4.10801 0.00019 -0.00761 -0.00151 -0.00910 4.09891 R19 2.81891 0.00007 0.00012 -0.00005 0.00007 2.81898 R20 2.66441 -0.00003 0.00008 -0.00011 -0.00004 2.66437 R21 2.30485 -0.00006 0.00000 -0.00008 -0.00007 2.30478 R22 2.61045 -0.00031 -0.00036 0.00011 -0.00025 2.61020 R23 2.06202 0.00019 -0.00019 0.00026 0.00007 2.06209 R24 2.82189 -0.00004 0.00002 -0.00016 -0.00013 2.82175 R25 2.06252 0.00009 0.00009 -0.00001 0.00008 2.06260 R26 2.66314 -0.00005 -0.00002 -0.00007 -0.00009 2.66304 R27 2.30477 -0.00002 -0.00001 -0.00002 -0.00003 2.30474 A1 2.07289 0.00028 -0.00010 0.00008 -0.00001 2.07287 A2 2.07705 -0.00014 0.00028 -0.00015 0.00014 2.07719 A3 2.11940 -0.00011 -0.00011 0.00002 -0.00008 2.11932 A4 2.07365 -0.00006 0.00015 0.00004 0.00019 2.07384 A5 2.07616 0.00005 0.00016 -0.00001 0.00015 2.07631 A6 2.11969 0.00001 -0.00033 0.00008 -0.00024 2.11944 A7 2.12216 -0.00015 0.00055 0.00007 0.00060 2.12276 A8 2.10580 0.00010 -0.00011 0.00000 -0.00011 2.10569 A9 2.02277 0.00009 -0.00007 -0.00007 -0.00013 2.02264 A10 1.99264 0.00041 0.00009 0.00018 0.00026 1.99290 A11 1.92314 0.00039 -0.00036 0.00020 -0.00016 1.92298 A12 1.86721 -0.00131 -0.00011 0.00023 0.00013 1.86734 A13 1.12262 0.00181 -0.00039 -0.00014 -0.00052 1.12211 A14 1.91805 -0.00015 0.00030 -0.00030 0.00000 1.91805 A15 1.90188 0.00014 0.00003 -0.00011 -0.00007 1.90181 A16 1.79220 -0.00006 0.00518 0.00170 0.00687 1.79907 A17 1.85511 0.00049 0.00004 -0.00022 -0.00019 1.85492 A18 2.57675 -0.00021 -0.00541 -0.00173 -0.00714 2.56961 A19 1.99276 -0.00007 0.00002 -0.00002 -0.00002 1.99275 A20 1.91794 -0.00015 -0.00006 0.00006 0.00001 1.91795 A21 1.90145 0.00018 -0.00011 0.00005 -0.00006 1.90139 A22 1.92429 0.00034 0.00001 0.00008 0.00010 1.92439 A23 1.86745 -0.00029 -0.00011 -0.00010 -0.00020 1.86725 A24 1.85403 -0.00001 0.00026 -0.00009 0.00017 1.85420 A25 2.12205 -0.00033 -0.00071 -0.00021 -0.00093 2.12113 A26 2.10417 0.00008 0.00007 0.00007 0.00014 2.10431 A27 2.02128 0.00022 0.00069 0.00000 0.00069 2.02198 A28 1.89685 0.00000 -0.00003 0.00007 0.00004 1.89689 A29 2.35435 -0.00001 0.00010 -0.00004 0.00006 2.35442 A30 2.03177 0.00001 -0.00008 -0.00003 -0.00010 2.03166 A31 1.87643 -0.00003 -0.00005 -0.00008 -0.00012 1.87631 A32 2.11673 -0.00005 -0.00066 -0.00001 -0.00067 2.11606 A33 2.24338 0.00005 0.00055 0.00026 0.00080 2.24418 A34 1.87439 0.00010 0.00018 -0.00003 0.00015 1.87454 A35 2.24497 -0.00023 -0.00018 -0.00041 -0.00059 2.24438 A36 2.11173 0.00014 0.00004 0.00048 0.00052 2.11225 A37 1.89712 -0.00002 -0.00010 0.00008 -0.00002 1.89710 A38 2.35318 -0.00002 0.00002 -0.00005 -0.00003 2.35315 A39 2.03270 0.00005 0.00009 -0.00004 0.00005 2.03275 A40 1.51912 0.00352 -0.00087 -0.00036 -0.00124 1.51788 A41 1.92015 0.00282 -0.00252 -0.00095 -0.00351 1.91664 A42 1.87998 -0.00004 0.00000 -0.00005 -0.00005 1.87993 D1 -0.00725 0.00021 0.00203 0.00021 0.00224 -0.00500 D2 2.95998 0.00020 0.00190 0.00093 0.00282 2.96281 D3 -2.97340 0.00001 0.00153 0.00045 0.00198 -2.97142 D4 -0.00617 0.00001 0.00139 0.00117 0.00256 -0.00361 D5 0.48435 -0.00014 0.00071 0.00029 0.00100 0.48535 D6 -2.95294 -0.00026 0.00101 -0.00029 0.00072 -2.95221 D7 -2.83712 0.00006 0.00127 0.00003 0.00129 -2.83582 D8 0.00879 -0.00007 0.00157 -0.00055 0.00102 0.00980 D9 -0.47799 0.00016 0.00055 0.00065 0.00121 -0.47678 D10 2.94567 -0.00001 -0.00098 0.00067 -0.00031 2.94536 D11 2.84249 0.00016 0.00064 -0.00007 0.00057 2.84306 D12 -0.01704 -0.00002 -0.00089 -0.00005 -0.00095 -0.01799 D13 0.46548 -0.00053 -0.00584 -0.00189 -0.00772 0.45776 D14 2.63362 -0.00010 -0.00566 -0.00200 -0.00766 2.62597 D15 -1.64005 -0.00004 -0.00586 -0.00203 -0.00789 -1.64793 D16 2.08760 -0.00002 0.00011 -0.00001 0.00009 2.08769 D17 -2.94553 -0.00035 -0.00439 -0.00190 -0.00628 -2.95181 D18 -0.77739 0.00007 -0.00420 -0.00200 -0.00621 -0.78360 D19 1.23212 0.00013 -0.00440 -0.00204 -0.00644 1.22568 D20 -1.32341 0.00015 0.00156 -0.00002 0.00154 -1.32187 D21 -0.00804 0.00061 0.00799 0.00219 0.01018 0.00213 D22 2.16435 0.00089 0.00798 0.00233 0.01030 2.17465 D23 -2.09422 0.00089 0.00819 0.00229 0.01048 -2.08375 D24 -2.17890 -0.00010 0.00816 0.00203 0.01020 -2.16870 D25 -0.00652 0.00018 0.00815 0.00217 0.01033 0.00381 D26 2.01810 0.00018 0.00837 0.00213 0.01050 2.02860 D27 2.07807 -0.00069 0.00793 0.00252 0.01046 2.08853 D28 -2.03273 -0.00041 0.00792 0.00267 0.01059 -2.02214 D29 -0.00811 -0.00041 0.00814 0.00262 0.01076 0.00265 D30 -1.18274 -0.00138 0.00638 0.00166 0.00804 -1.17470 D31 0.98965 -0.00110 0.00636 0.00180 0.00817 0.99782 D32 3.01426 -0.00110 0.00658 0.00176 0.00834 3.02261 D33 -1.03803 -0.00121 -0.00347 -0.00080 -0.00426 -1.04229 D34 0.89830 -0.00062 -0.00561 -0.00133 -0.00694 0.89136 D35 -2.45499 -0.00178 -0.00655 -0.00230 -0.00885 -2.46384 D36 -0.45596 -0.00026 -0.00599 -0.00155 -0.00753 -0.46349 D37 2.96810 -0.00012 -0.00619 -0.00101 -0.00719 2.96091 D38 -2.62496 -0.00027 -0.00594 -0.00168 -0.00761 -2.63257 D39 0.79911 -0.00014 -0.00614 -0.00114 -0.00727 0.79183 D40 1.64927 -0.00027 -0.00619 -0.00157 -0.00775 1.64151 D41 -1.20985 -0.00014 -0.00639 -0.00102 -0.00741 -1.21727 D42 -0.00253 0.00006 -0.00050 -0.00043 -0.00093 -0.00346 D43 2.84161 -0.00003 -0.00087 0.00013 -0.00073 2.84087 D44 -3.12027 0.00001 -0.00010 -0.00086 -0.00096 -3.12123 D45 -0.27614 -0.00007 -0.00047 -0.00029 -0.00076 -0.27690 D46 0.00233 -0.00004 0.00009 0.00025 0.00034 0.00267 D47 3.12506 -0.00001 -0.00022 0.00059 0.00037 3.12543 D48 0.00166 -0.00005 0.00067 0.00042 0.00110 0.00275 D49 2.79820 0.00001 0.00082 0.00068 0.00150 2.79971 D50 -2.81396 0.00007 0.00137 -0.00013 0.00123 -2.81273 D51 -0.01742 0.00013 0.00151 0.00013 0.00164 -0.01578 D52 2.19338 -0.00025 0.00300 0.00061 0.00362 2.19700 D53 2.37006 0.00006 0.00649 0.00172 0.00820 2.37827 D54 -1.31362 -0.00037 0.00236 0.00124 0.00361 -1.31002 D55 -1.13694 -0.00006 0.00585 0.00234 0.00819 -1.12875 D56 -0.00027 0.00002 -0.00064 -0.00028 -0.00092 -0.00119 D57 3.11865 0.00000 -0.00015 -0.00056 -0.00071 3.11794 D58 -2.82851 0.00006 -0.00072 -0.00032 -0.00104 -2.82954 D59 0.29042 0.00003 -0.00023 -0.00059 -0.00082 0.28959 D60 -0.00132 0.00001 0.00032 0.00001 0.00033 -0.00099 D61 -3.12495 0.00003 -0.00006 0.00023 0.00016 -3.12479 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.019152 0.001800 NO RMS Displacement 0.004988 0.001200 NO Predicted change in Energy=-7.905771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379436 0.131830 0.504768 2 6 0 0.316742 1.553751 0.524186 3 6 0 -0.890327 2.163245 0.320816 4 6 0 -1.966719 1.515891 -0.477133 5 6 0 -1.900224 -0.004485 -0.496168 6 6 0 -0.771968 -0.575149 0.289092 7 1 0 -1.013938 3.242253 0.509825 8 1 0 -2.974272 1.849738 -0.111096 9 1 0 -2.875681 -0.433903 -0.143500 10 1 0 -0.796899 -1.666767 0.442922 11 1 0 1.307157 -0.366183 0.826117 12 1 0 1.196794 2.121640 0.863545 13 1 0 -1.769481 -0.351594 -1.560185 14 1 0 -1.870780 1.899873 -1.532105 15 6 0 -0.643969 1.885130 3.187580 16 6 0 -1.732021 1.402683 2.288318 17 6 0 -1.666999 0.023236 2.260527 18 6 0 -0.537545 -0.388569 3.146203 19 1 0 -2.564703 2.050464 2.009453 20 1 0 -2.440166 -0.689042 1.966920 21 8 0 0.055757 0.768601 3.689210 22 8 0 -0.062407 -1.456927 3.493065 23 8 0 -0.268376 2.979170 3.574256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423436 0.000000 3 C 2.402662 1.367428 0.000000 4 C 2.895548 2.493646 1.488089 0.000000 5 C 2.493452 2.895542 2.527135 1.521949 0.000000 6 C 1.368234 2.402660 2.741134 2.527247 1.488372 7 H 3.408262 2.149873 1.102389 2.205040 3.512668 8 H 3.818096 3.364813 2.151200 1.122764 2.177155 9 H 3.366910 3.819442 3.301877 2.176975 1.122626 10 H 2.150009 3.408598 3.833097 3.513445 2.205084 11 H 1.100886 2.181337 3.388550 3.994863 3.488059 12 H 2.180858 1.100979 2.156933 3.488863 3.995091 13 H 3.019200 3.511021 3.261210 2.167811 1.126815 14 H 3.512592 3.022150 2.112811 1.126771 2.168090 15 C 3.364357 2.850692 2.890740 3.913582 4.326525 16 C 3.042100 2.707843 2.271117 2.777700 3.124384 17 C 2.698588 3.048374 2.990876 3.132513 2.766682 18 C 2.844090 3.373038 3.823483 4.335674 3.907848 19 H 3.822720 3.279553 2.380704 2.612750 3.307942 20 H 3.280530 3.835642 3.639671 3.325549 2.612844 21 O 3.263574 3.271383 3.766456 4.691190 4.684112 22 O 3.413106 4.245253 4.884082 5.312864 4.626136 23 O 4.236598 3.417178 3.411367 4.630259 5.304099 6 7 8 9 10 6 C 0.000000 7 H 3.831427 0.000000 8 H 3.300056 2.483456 0.000000 9 H 2.152369 4.172174 2.285998 0.000000 10 H 1.102686 4.914271 4.172972 2.487001 0.000000 11 H 2.157504 4.302132 4.911142 4.294284 2.503081 12 H 3.388022 2.503643 4.292045 4.912229 4.301601 13 H 2.113015 4.215628 2.897800 1.799291 2.586123 14 H 3.263415 2.589526 1.799854 2.895610 4.216026 15 C 3.804022 3.024736 4.038914 4.631904 4.491381 16 C 2.971603 2.657574 2.738656 3.254957 3.701549 17 C 2.246264 3.722031 3.266447 2.729328 2.629994 18 C 2.872777 4.512240 4.643022 4.036220 3.001463 19 H 3.614883 2.464572 2.169048 3.302119 4.404197 20 H 2.368748 4.428581 3.323977 2.169941 2.445167 21 O 3.748546 4.167936 4.979183 4.972827 4.146857 22 O 3.398007 5.646895 5.692361 4.710169 3.144341 23 O 4.866116 3.164776 4.709492 5.680564 5.627550 11 12 13 14 15 11 H 0.000000 12 H 2.490551 0.000000 13 H 3.893630 4.559621 0.000000 14 H 4.560209 3.898504 2.253919 0.000000 15 C 3.801554 2.974136 5.367586 4.876547 0.000000 16 C 3.808349 3.335392 4.229642 3.855138 1.491738 17 C 3.324873 3.815255 3.840422 4.236432 2.317901 18 C 2.964157 3.810461 4.865092 5.375969 2.276564 19 H 4.715057 3.932815 4.375451 3.612041 2.259322 20 H 3.930408 4.727034 3.606129 4.389745 3.367891 21 O 3.324310 3.334226 5.669434 5.679213 1.409925 22 O 3.190304 4.615854 5.447127 6.307983 3.406006 23 O 4.607164 3.198443 6.301570 5.459625 1.219636 16 17 18 19 20 16 C 0.000000 17 C 1.381258 0.000000 18 C 2.317611 1.493208 0.000000 19 H 1.091213 2.231270 3.369043 0.000000 20 H 2.231609 1.091482 2.258530 2.742665 0.000000 21 O 2.358115 2.358938 1.409222 3.366239 3.364615 22 O 3.523690 2.506939 1.219614 4.556795 2.927884 23 O 2.506233 3.524142 3.405488 2.929884 4.555873 21 22 23 21 O 0.000000 22 O 2.237277 0.000000 23 O 2.237162 4.441618 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801826 -0.710780 1.406903 2 6 0 0.813884 0.712604 1.408190 3 6 0 1.356832 1.368231 0.338041 4 6 0 2.421442 0.749804 -0.497759 5 6 0 2.407045 -0.772075 -0.500141 6 6 0 1.328846 -1.372752 0.331679 7 1 0 1.220444 2.455419 0.216862 8 1 0 2.359301 1.134158 -1.550855 9 1 0 2.341698 -1.151769 -1.554585 10 1 0 1.178516 -2.458672 0.212953 11 1 0 0.226006 -1.240581 2.181300 12 1 0 0.243982 1.249905 2.181929 13 1 0 3.387072 -1.147774 -0.090131 14 1 0 3.409298 1.106035 -0.089284 15 6 0 -1.464452 1.143092 -0.250216 16 6 0 -0.297893 0.687646 -1.060766 17 6 0 -0.302197 -0.693595 -1.055456 18 6 0 -1.475582 -1.133435 -0.243436 19 1 0 0.211589 1.363940 -1.749098 20 1 0 0.192205 -1.378655 -1.746536 21 8 0 -2.154072 0.009145 0.225679 22 8 0 -1.952652 -2.213127 0.063366 23 8 0 -1.931853 2.228427 0.051607 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579170 0.8562442 0.6479842 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 468.4746873027 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000718 -0.000067 -0.000231 Ang= 0.09 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) = -0.558331668083E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 0.9988 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 -0.000123334 -0.000030626 -0.000074388 2 6 -0.000019166 0.000038295 0.000040599 3 6 0.006460844 0.005682112 -0.015130731 4 6 0.000052308 0.000126770 0.000324955 5 6 0.000013190 0.000021469 0.000034544 6 6 0.007886473 -0.005307204 -0.017138975 7 1 -0.000011669 0.000002298 0.000005001 8 1 -0.000014762 -0.000032505 -0.000133232 9 1 -0.000022912 0.000008372 -0.000022623 10 1 -0.000013112 0.000039937 0.000008562 11 1 0.000022185 0.000027949 0.000052426 12 1 0.000007375 -0.000014833 -0.000016641 13 1 -0.000006366 -0.000008424 0.000001396 14 1 -0.000054713 0.000000372 -0.000005801 15 6 0.000026313 0.000040690 0.000142722 16 6 -0.006678597 -0.005846530 0.014864723 17 6 -0.007515667 0.005133152 0.017223325 18 6 0.000035155 0.000050779 -0.000009781 19 1 0.000081156 0.000006346 0.000003685 20 1 -0.000125647 0.000078794 -0.000107110 21 8 0.000000186 0.000001301 -0.000026074 22 8 -0.000006104 -0.000049729 -0.000009956 23 8 0.000006866 0.000031218 -0.000026625 ------------------------------------------------------------------- Cartesian Forces: Max 0.017223325 RMS 0.004450291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019038765 RMS 0.002187118 Search for a local minimum. Step number 29 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -2.29D-06 DEPred=-7.91D-07 R= 2.90D+00 TightC=F SS= 1.41D+00 RLast= 4.86D-02 DXNew= 2.5227D+00 1.4592D-01 Trust test= 2.90D+00 RLast= 4.86D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00075 0.00485 0.01015 0.01149 0.01289 Eigenvalues --- 0.01345 0.01611 0.01986 0.02145 0.02166 Eigenvalues --- 0.02384 0.02446 0.02770 0.03217 0.03986 Eigenvalues --- 0.04588 0.04724 0.04810 0.05361 0.06752 Eigenvalues --- 0.09125 0.09498 0.09746 0.10966 0.11917 Eigenvalues --- 0.13137 0.15405 0.15689 0.15814 0.16262 Eigenvalues --- 0.20638 0.21139 0.21247 0.23862 0.24869 Eigenvalues --- 0.25039 0.26636 0.28048 0.30603 0.30727 Eigenvalues --- 0.31126 0.31183 0.31827 0.32622 0.33166 Eigenvalues --- 0.33592 0.33715 0.33773 0.33834 0.35144 Eigenvalues --- 0.37578 0.40278 0.42082 0.43196 0.44207 Eigenvalues --- 0.46229 0.54589 0.58729 0.69755 0.97224 Eigenvalues --- 1.001751000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.00460556D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.71468 -0.78057 -0.73855 0.97146 -0.16702 Iteration 1 RMS(Cart)= 0.00211728 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000459 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68990 0.00015 0.00015 -0.00009 0.00007 2.68997 R2 2.58559 0.00014 -0.00009 0.00001 -0.00009 2.58550 R3 2.08037 0.00002 0.00003 0.00004 0.00007 2.08044 R4 2.58406 -0.00010 -0.00003 -0.00007 -0.00009 2.58397 R5 2.08055 -0.00001 -0.00001 -0.00001 -0.00003 2.08052 R6 2.81208 -0.00036 -0.00021 -0.00009 -0.00030 2.81178 R7 2.08321 0.00000 0.00002 0.00000 0.00002 2.08324 R8 4.29179 0.01451 0.00000 0.00000 0.00000 4.29179 R9 2.87607 0.00004 0.00023 -0.00013 0.00010 2.87617 R10 2.12172 -0.00062 -0.00012 0.00003 -0.00009 2.12163 R11 2.12929 0.00000 0.00017 -0.00006 0.00011 2.12940 R12 4.93738 0.00284 -0.00112 -0.00021 -0.00133 4.93606 R13 2.81261 0.00000 -0.00013 0.00017 0.00004 2.81265 R14 2.12146 0.00001 0.00002 -0.00002 -0.00001 2.12145 R15 2.12937 0.00000 0.00002 0.00001 0.00003 2.12940 R16 2.08377 -0.00004 -0.00012 0.00002 -0.00010 2.08367 R17 4.24482 0.01904 0.00000 0.00000 0.00000 4.24482 R18 4.09891 0.00021 -0.00145 -0.00140 -0.00286 4.09604 R19 2.81898 0.00011 0.00025 0.00005 0.00030 2.81928 R20 2.66437 0.00001 0.00001 0.00005 0.00006 2.66443 R21 2.30478 0.00002 -0.00005 0.00004 -0.00001 2.30477 R22 2.61020 -0.00017 -0.00020 0.00008 -0.00013 2.61007 R23 2.06209 0.00018 -0.00002 -0.00018 -0.00021 2.06189 R24 2.82175 -0.00001 -0.00013 0.00002 -0.00011 2.82164 R25 2.06260 0.00007 0.00016 0.00003 0.00019 2.06279 R26 2.66304 0.00001 -0.00005 0.00007 0.00002 2.66306 R27 2.30474 0.00004 -0.00001 0.00004 0.00003 2.30477 A1 2.07287 0.00026 0.00020 -0.00006 0.00014 2.07301 A2 2.07719 -0.00016 -0.00019 -0.00015 -0.00034 2.07685 A3 2.11932 -0.00007 0.00000 0.00014 0.00013 2.11945 A4 2.07384 -0.00006 0.00010 -0.00004 0.00006 2.07391 A5 2.07631 0.00003 0.00005 -0.00009 -0.00004 2.07627 A6 2.11944 0.00002 -0.00005 0.00007 0.00002 2.11946 A7 2.12276 -0.00010 0.00014 0.00027 0.00042 2.12318 A8 2.10569 0.00008 0.00001 -0.00008 -0.00007 2.10562 A9 2.02264 0.00006 0.00004 -0.00018 -0.00014 2.02250 A10 1.99290 0.00037 0.00014 -0.00007 0.00007 1.99297 A11 1.92298 0.00040 0.00086 -0.00003 0.00083 1.92381 A12 1.86734 -0.00128 -0.00006 0.00011 0.00005 1.86740 A13 1.12211 0.00182 -0.00019 0.00016 -0.00003 1.12207 A14 1.91805 -0.00014 0.00010 -0.00007 0.00003 1.91809 A15 1.90181 0.00014 -0.00049 0.00016 -0.00033 1.90148 A16 1.79907 -0.00008 0.00265 0.00044 0.00309 1.80216 A17 1.85492 0.00049 -0.00065 -0.00010 -0.00074 1.85418 A18 2.56961 -0.00021 -0.00222 -0.00070 -0.00292 2.56669 A19 1.99275 -0.00008 0.00010 -0.00002 0.00009 1.99283 A20 1.91795 -0.00015 0.00000 -0.00013 -0.00014 1.91782 A21 1.90139 0.00019 -0.00010 0.00008 -0.00002 1.90137 A22 1.92439 0.00035 0.00013 0.00013 0.00026 1.92465 A23 1.86725 -0.00029 -0.00005 -0.00004 -0.00010 1.86715 A24 1.85420 -0.00002 -0.00010 -0.00001 -0.00010 1.85410 A25 2.12113 -0.00030 -0.00050 0.00006 -0.00043 2.12070 A26 2.10431 0.00008 0.00015 0.00011 0.00026 2.10457 A27 2.02198 0.00018 0.00042 -0.00006 0.00036 2.02234 A28 1.89689 -0.00002 0.00000 -0.00007 -0.00007 1.89683 A29 2.35442 -0.00002 -0.00001 -0.00003 -0.00004 2.35438 A30 2.03166 0.00004 0.00001 0.00010 0.00011 2.03178 A31 1.87631 -0.00002 -0.00018 0.00005 -0.00013 1.87618 A32 2.11606 -0.00004 -0.00065 0.00010 -0.00055 2.11551 A33 2.24418 0.00003 0.00089 -0.00020 0.00069 2.24487 A34 1.87454 0.00008 0.00023 -0.00001 0.00022 1.87476 A35 2.24438 -0.00019 -0.00106 -0.00027 -0.00133 2.24305 A36 2.11225 0.00012 0.00099 0.00024 0.00122 2.11348 A37 1.89710 -0.00002 -0.00005 -0.00003 -0.00009 1.89701 A38 2.35315 -0.00003 -0.00009 -0.00001 -0.00010 2.35305 A39 2.03275 0.00005 0.00015 0.00005 0.00019 2.03294 A40 1.51788 0.00354 -0.00040 0.00000 -0.00041 1.51747 A41 1.91664 0.00284 -0.00120 -0.00011 -0.00130 1.91535 A42 1.87993 -0.00001 0.00000 0.00007 0.00007 1.88000 D1 -0.00500 0.00020 0.00103 0.00039 0.00142 -0.00358 D2 2.96281 0.00019 0.00169 -0.00003 0.00166 2.96446 D3 -2.97142 0.00002 0.00101 0.00083 0.00184 -2.96958 D4 -0.00361 0.00001 0.00166 0.00041 0.00207 -0.00153 D5 0.48535 -0.00014 -0.00011 -0.00027 -0.00038 0.48497 D6 -2.95221 -0.00026 0.00029 0.00018 0.00047 -2.95174 D7 -2.83582 0.00004 -0.00010 -0.00075 -0.00085 -2.83668 D8 0.00980 -0.00008 0.00030 -0.00031 0.00000 0.00980 D9 -0.47678 0.00015 0.00051 0.00002 0.00053 -0.47625 D10 2.94536 -0.00001 -0.00034 0.00001 -0.00033 2.94503 D11 2.84306 0.00016 -0.00017 0.00046 0.00029 2.84335 D12 -0.01799 0.00000 -0.00102 0.00045 -0.00057 -0.01855 D13 0.45776 -0.00051 -0.00298 -0.00061 -0.00359 0.45417 D14 2.62597 -0.00010 -0.00206 -0.00077 -0.00283 2.62314 D15 -1.64793 -0.00002 -0.00242 -0.00084 -0.00325 -1.65119 D16 2.08769 -0.00001 0.00002 0.00002 0.00004 2.08773 D17 -2.95181 -0.00035 -0.00218 -0.00058 -0.00276 -2.95457 D18 -0.78360 0.00006 -0.00126 -0.00075 -0.00201 -0.78561 D19 1.22568 0.00014 -0.00162 -0.00082 -0.00243 1.22325 D20 -1.32187 0.00015 0.00082 0.00005 0.00086 -1.32101 D21 0.00213 0.00060 0.00368 0.00074 0.00442 0.00655 D22 2.17465 0.00088 0.00393 0.00079 0.00472 2.17937 D23 -2.08375 0.00088 0.00375 0.00075 0.00451 -2.07924 D24 -2.16870 -0.00010 0.00235 0.00088 0.00323 -2.16547 D25 0.00381 0.00018 0.00260 0.00093 0.00353 0.00734 D26 2.02860 0.00018 0.00243 0.00090 0.00332 2.03192 D27 2.08853 -0.00069 0.00335 0.00094 0.00430 2.09283 D28 -2.02214 -0.00041 0.00361 0.00100 0.00460 -2.01754 D29 0.00265 -0.00040 0.00343 0.00096 0.00439 0.00703 D30 -1.17470 -0.00139 0.00285 0.00039 0.00324 -1.17145 D31 0.99782 -0.00111 0.00310 0.00044 0.00355 1.00136 D32 3.02261 -0.00111 0.00293 0.00040 0.00333 3.02594 D33 -1.04229 -0.00118 -0.00203 0.00019 -0.00184 -1.04412 D34 0.89136 -0.00062 -0.00301 -0.00007 -0.00307 0.88829 D35 -2.46384 -0.00178 -0.00316 -0.00081 -0.00398 -2.46782 D36 -0.46349 -0.00024 -0.00237 -0.00034 -0.00271 -0.46621 D37 2.96091 -0.00011 -0.00272 -0.00079 -0.00352 2.95739 D38 -2.63257 -0.00026 -0.00255 -0.00025 -0.00280 -2.63537 D39 0.79183 -0.00013 -0.00290 -0.00071 -0.00361 0.78823 D40 1.64151 -0.00026 -0.00248 -0.00028 -0.00276 1.63875 D41 -1.21727 -0.00013 -0.00282 -0.00074 -0.00356 -1.22083 D42 -0.00346 0.00007 -0.00019 0.00023 0.00004 -0.00342 D43 2.84087 -0.00002 0.00018 0.00001 0.00019 2.84107 D44 -3.12123 0.00002 -0.00041 -0.00003 -0.00045 -3.12168 D45 -0.27690 -0.00007 -0.00004 -0.00024 -0.00029 -0.27719 D46 0.00267 -0.00004 0.00005 -0.00017 -0.00012 0.00255 D47 3.12543 -0.00001 0.00023 0.00003 0.00026 3.12569 D48 0.00275 -0.00007 0.00024 -0.00019 0.00006 0.00281 D49 2.79971 0.00000 0.00099 -0.00025 0.00074 2.80045 D50 -2.81273 0.00005 0.00021 -0.00003 0.00018 -2.81255 D51 -0.01578 0.00012 0.00096 -0.00009 0.00087 -0.01491 D52 2.19700 -0.00024 0.00153 0.00054 0.00207 2.19907 D53 2.37827 0.00006 0.00343 0.00072 0.00415 2.38242 D54 -1.31002 -0.00037 0.00170 0.00034 0.00204 -1.30798 D55 -1.12875 -0.00007 0.00360 0.00052 0.00412 -1.12463 D56 -0.00119 0.00004 -0.00022 0.00009 -0.00013 -0.00133 D57 3.11794 0.00001 0.00014 -0.00005 0.00009 3.11804 D58 -2.82954 0.00005 -0.00043 0.00026 -0.00017 -2.82972 D59 0.28959 0.00002 -0.00007 0.00012 0.00006 0.28965 D60 -0.00099 0.00000 0.00010 0.00006 0.00015 -0.00083 D61 -3.12479 0.00003 -0.00019 0.00016 -0.00002 -3.12481 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.008421 0.001800 NO RMS Displacement 0.002116 0.001200 NO Predicted change in Energy=-2.860427D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379659 0.132071 0.505342 2 6 0 0.316672 1.554035 0.523209 3 6 0 -0.890587 2.163095 0.319997 4 6 0 -1.967913 1.514962 -0.475758 5 6 0 -1.899046 -0.005337 -0.496815 6 6 0 -0.771310 -0.575501 0.289591 7 1 0 -1.014245 3.242248 0.508211 8 1 0 -2.975395 1.846773 -0.107829 9 1 0 -2.874617 -0.436606 -0.146742 10 1 0 -0.796387 -1.666847 0.444927 11 1 0 1.307291 -0.365111 0.828353 12 1 0 1.196924 2.122453 0.861115 13 1 0 -1.765816 -0.350720 -1.561102 14 1 0 -1.875236 1.900047 -1.530680 15 6 0 -0.642873 1.884873 3.188484 16 6 0 -1.731253 1.404009 2.288509 17 6 0 -1.667453 0.024587 2.260003 18 6 0 -0.538794 -0.389000 3.145760 19 1 0 -2.562814 2.053212 2.010037 20 1 0 -2.441936 -0.685790 1.964883 21 8 0 0.055582 0.767259 3.689558 22 8 0 -0.064939 -1.458167 3.491941 23 8 0 -0.266103 2.978342 3.575618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423471 0.000000 3 C 2.402693 1.367378 0.000000 4 C 2.895866 2.493750 1.487929 0.000000 5 C 2.493131 2.895082 2.527107 1.522004 0.000000 6 C 1.368188 2.402750 2.741360 2.527380 1.488392 7 H 3.408251 2.149797 1.102401 2.204811 3.512799 8 H 3.817404 3.364760 2.151632 1.122716 2.177189 9 H 3.367332 3.820447 3.303432 2.176920 1.122623 10 H 2.150080 3.408682 3.833136 3.513409 2.205301 11 H 1.100920 2.181183 3.388350 3.995289 3.487994 12 H 2.180852 1.100964 2.156887 3.488906 3.994559 13 H 3.017672 3.508447 3.259420 2.167852 1.126830 14 H 3.515064 3.023681 2.112755 1.126827 2.167932 15 C 3.364095 2.851995 2.892575 3.913979 4.328082 16 C 3.041950 2.707912 2.271116 2.776596 3.126091 17 C 2.698343 3.048347 2.990044 3.129837 2.766691 18 C 2.843743 3.374164 3.823857 4.333918 3.907153 19 H 3.822701 3.278914 2.380053 2.612048 3.310970 20 H 3.280328 3.834730 3.637097 3.320351 2.611073 21 O 3.263084 3.273064 3.767961 4.690783 4.684357 22 O 3.412667 4.246452 4.884307 5.310691 4.624375 23 O 4.236137 3.418402 3.413748 4.631553 5.305993 6 7 8 9 10 6 C 0.000000 7 H 3.831712 0.000000 8 H 3.298992 2.484545 0.000000 9 H 2.152575 4.174196 2.285934 0.000000 10 H 1.102631 4.914334 4.171228 2.486484 0.000000 11 H 2.157570 4.301750 4.910221 4.294680 2.503396 12 H 3.388147 2.503547 4.292214 4.913452 4.301778 13 H 2.112968 4.213826 2.898976 1.799231 2.587689 14 H 3.265023 2.588413 1.799359 2.893785 4.217780 15 C 3.804407 3.027251 4.038291 4.636128 4.490588 16 C 2.972477 2.657571 2.736123 3.259693 3.701746 17 C 2.246264 3.721398 3.261550 2.731734 2.629487 18 C 2.871680 4.513168 4.639133 4.037191 2.998957 19 H 3.616566 2.463200 2.167533 3.308794 4.405527 20 H 2.368492 4.426022 3.315809 2.169854 2.445520 21 O 3.747870 4.170260 4.977180 4.975194 4.144677 22 O 3.396042 5.647807 5.687858 4.709341 3.140519 23 O 4.866519 3.168336 4.710467 5.685260 5.626740 11 12 13 14 15 11 H 0.000000 12 H 2.490227 0.000000 13 H 3.892773 4.556484 0.000000 14 H 4.563381 3.899784 2.253630 0.000000 15 C 3.799445 2.976230 5.368188 4.877444 0.000000 16 C 3.807176 3.335841 4.230812 3.853957 1.491897 17 C 3.324242 3.816096 3.840752 4.234360 2.317866 18 C 2.962933 3.813098 4.864319 5.375398 2.276654 19 H 4.714061 3.931977 4.378028 3.610110 2.259037 20 H 3.930806 4.727137 3.605826 4.384821 3.367808 21 O 3.321976 3.337559 5.668932 5.679977 1.409956 22 O 3.189434 4.618916 5.445426 6.307257 3.406172 23 O 4.604531 3.200237 6.302197 5.461347 1.219632 16 17 18 19 20 16 C 0.000000 17 C 1.381191 0.000000 18 C 2.317697 1.493148 0.000000 19 H 1.091103 2.231474 3.369114 0.000000 20 H 2.230933 1.091583 2.259315 2.742040 0.000000 21 O 2.358213 2.358821 1.409232 3.366076 3.365034 22 O 3.523762 2.506846 1.219630 4.556885 2.928923 23 O 2.506360 3.524102 3.405603 2.929470 4.555719 21 22 23 21 O 0.000000 22 O 2.237431 0.000000 23 O 2.237264 4.441855 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801687 -0.709144 1.407328 2 6 0 0.814660 0.714268 1.407983 3 6 0 1.357132 1.369128 0.337188 4 6 0 2.420127 0.750036 -0.499891 5 6 0 2.407700 -0.771916 -0.498579 6 6 0 1.328885 -1.372083 0.332846 7 1 0 1.221012 2.456315 0.215602 8 1 0 2.355887 1.131781 -1.553758 9 1 0 2.344963 -1.154126 -1.552269 10 1 0 1.177648 -2.457827 0.214180 11 1 0 0.224602 -1.237912 2.181539 12 1 0 0.245902 1.252224 2.182089 13 1 0 3.387495 -1.145321 -0.085886 14 1 0 3.408732 1.108191 -0.094767 15 6 0 -1.466124 1.142234 -0.249950 16 6 0 -0.298617 0.688457 -1.060364 17 6 0 -0.301252 -0.692722 -1.055254 18 6 0 -1.474248 -1.134398 -0.243778 19 1 0 0.209824 1.365985 -1.748076 20 1 0 0.195262 -1.376016 -1.746730 21 8 0 -2.154304 0.007191 0.225510 22 8 0 -1.949790 -2.214908 0.062580 23 8 0 -1.934784 2.226910 0.052273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578362 0.8562263 0.6479535 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 468.4708722168 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000120 -0.000019 -0.000335 Ang= 0.04 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) = -0.558341502179E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-08 -V/T= 0.9988 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 -0.000060444 -0.000028242 -0.000042886 2 6 -0.000011591 0.000019524 0.000016863 3 6 0.006450937 0.005746668 -0.015053195 4 6 0.000032871 0.000031551 0.000091436 5 6 -0.000003824 0.000007395 0.000019435 6 6 0.007844367 -0.005226900 -0.017120762 7 1 -0.000001388 0.000010485 -0.000007243 8 1 -0.000009616 -0.000013289 -0.000052789 9 1 -0.000007866 -0.000000481 -0.000005755 10 1 -0.000004282 0.000014130 -0.000018555 11 1 0.000009017 0.000015042 0.000018988 12 1 0.000007470 -0.000010103 -0.000002764 13 1 -0.000002413 -0.000008169 0.000003877 14 1 -0.000025972 0.000000273 -0.000004753 15 6 0.000019816 -0.000004745 0.000050619 16 6 -0.006484415 -0.005769525 0.015024456 17 6 -0.007712055 0.005128786 0.017176860 18 6 0.000010095 0.000035553 -0.000026668 19 1 -0.000001142 0.000016680 -0.000008695 20 1 -0.000028436 0.000036175 -0.000031294 21 8 -0.000008464 0.000004247 -0.000009133 22 8 -0.000008267 0.000003003 -0.000002853 23 8 -0.000004399 -0.000008060 -0.000015192 ------------------------------------------------------------------- Cartesian Forces: Max 0.017176860 RMS 0.004447991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019093247 RMS 0.002192628 Search for a local minimum. Step number 30 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -9.83D-07 DEPred=-2.86D-07 R= 3.44D+00 Trust test= 3.44D+00 RLast= 2.06D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 0 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00079 0.00482 0.01007 0.01154 0.01292 Eigenvalues --- 0.01395 0.01602 0.01918 0.02137 0.02183 Eigenvalues --- 0.02387 0.02490 0.02847 0.03279 0.03991 Eigenvalues --- 0.04195 0.04599 0.04825 0.05343 0.06735 Eigenvalues --- 0.08821 0.09359 0.09770 0.10529 0.11714 Eigenvalues --- 0.12302 0.15403 0.15497 0.15742 0.16055 Eigenvalues --- 0.18540 0.20981 0.21303 0.24127 0.24840 Eigenvalues --- 0.25049 0.25802 0.27812 0.30053 0.30721 Eigenvalues --- 0.31067 0.31175 0.31326 0.31962 0.32848 Eigenvalues --- 0.33571 0.33677 0.33753 0.33810 0.34219 Eigenvalues --- 0.35275 0.38328 0.42205 0.43156 0.44443 Eigenvalues --- 0.46707 0.53643 0.60331 0.70723 0.97200 Eigenvalues --- 1.004441000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.98309024D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23635 -0.15639 -0.46374 0.46935 -0.08557 Iteration 1 RMS(Cart)= 0.00049609 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68997 0.00014 0.00004 -0.00001 0.00004 2.69001 R2 2.58550 0.00016 -0.00007 -0.00003 -0.00010 2.58540 R3 2.08044 0.00001 0.00003 0.00000 0.00003 2.08047 R4 2.58397 -0.00009 -0.00003 -0.00002 -0.00005 2.58392 R5 2.08052 0.00000 -0.00001 0.00000 -0.00001 2.08052 R6 2.81178 -0.00026 -0.00011 0.00002 -0.00009 2.81169 R7 2.08324 0.00001 0.00002 0.00002 0.00003 2.08327 R8 4.29179 0.01455 0.00000 0.00000 0.00000 4.29179 R9 2.87617 0.00000 0.00000 0.00004 0.00004 2.87621 R10 2.12163 -0.00059 -0.00009 0.00004 -0.00005 2.12157 R11 2.12940 0.00000 0.00005 0.00002 0.00007 2.12946 R12 4.93606 0.00286 -0.00017 -0.00048 -0.00064 4.93542 R13 2.81265 -0.00003 0.00001 -0.00002 -0.00001 2.81264 R14 2.12145 0.00001 0.00001 0.00000 0.00001 2.12146 R15 2.12940 0.00000 0.00000 0.00001 0.00001 2.12941 R16 2.08367 -0.00002 -0.00004 -0.00002 -0.00005 2.08362 R17 4.24482 0.01909 0.00000 0.00000 0.00000 4.24482 R18 4.09604 0.00020 0.00139 -0.00092 0.00047 4.09652 R19 2.81928 0.00003 0.00006 0.00000 0.00006 2.81934 R20 2.66443 -0.00002 -0.00002 -0.00002 -0.00004 2.66439 R21 2.30477 -0.00001 -0.00002 0.00000 -0.00002 2.30476 R22 2.61007 -0.00009 0.00000 0.00006 0.00006 2.61013 R23 2.06189 0.00028 -0.00004 0.00006 0.00002 2.06191 R24 2.82164 -0.00003 -0.00007 -0.00005 -0.00012 2.82152 R25 2.06279 0.00001 0.00006 -0.00003 0.00002 2.06282 R26 2.66306 -0.00002 -0.00001 -0.00001 -0.00003 2.66303 R27 2.30477 -0.00001 0.00000 -0.00001 -0.00001 2.30476 A1 2.07301 0.00024 0.00007 0.00004 0.00012 2.07313 A2 2.07685 -0.00012 -0.00018 -0.00005 -0.00023 2.07662 A3 2.11945 -0.00008 0.00005 0.00003 0.00008 2.11953 A4 2.07391 -0.00007 -0.00002 0.00000 -0.00002 2.07388 A5 2.07627 0.00004 -0.00004 -0.00003 -0.00007 2.07619 A6 2.11946 0.00003 0.00008 0.00005 0.00013 2.11959 A7 2.12318 -0.00011 -0.00004 0.00001 -0.00003 2.12315 A8 2.10562 0.00008 0.00002 0.00000 0.00002 2.10564 A9 2.02250 0.00007 0.00000 -0.00002 -0.00001 2.02248 A10 1.99297 0.00037 0.00001 0.00003 0.00005 1.99302 A11 1.92381 0.00037 0.00049 -0.00001 0.00048 1.92429 A12 1.86740 -0.00127 0.00002 0.00000 0.00001 1.86740 A13 1.12207 0.00179 0.00009 0.00019 0.00027 1.12234 A14 1.91809 -0.00014 -0.00005 0.00001 -0.00005 1.91804 A15 1.90148 0.00015 -0.00020 0.00005 -0.00015 1.90132 A16 1.80216 -0.00009 -0.00036 0.00007 -0.00029 1.80187 A17 1.85418 0.00051 -0.00030 -0.00008 -0.00038 1.85380 A18 2.56669 -0.00021 0.00059 -0.00017 0.00041 2.56710 A19 1.99283 -0.00011 0.00004 -0.00002 0.00002 1.99285 A20 1.91782 -0.00013 -0.00005 0.00006 0.00001 1.91783 A21 1.90137 0.00019 -0.00001 0.00004 0.00003 1.90139 A22 1.92465 0.00034 0.00009 -0.00002 0.00007 1.92472 A23 1.86715 -0.00028 0.00002 -0.00005 -0.00003 1.86712 A24 1.85410 -0.00002 -0.00010 -0.00001 -0.00011 1.85399 A25 2.12070 -0.00025 0.00002 0.00000 0.00003 2.12072 A26 2.10457 0.00006 0.00007 0.00001 0.00008 2.10465 A27 2.02234 0.00014 -0.00001 -0.00008 -0.00009 2.02225 A28 1.89683 0.00001 -0.00001 0.00002 0.00001 1.89684 A29 2.35438 -0.00001 -0.00003 -0.00002 -0.00005 2.35433 A30 2.03178 0.00000 0.00005 -0.00001 0.00004 2.03182 A31 1.87618 -0.00002 -0.00004 -0.00003 -0.00007 1.87611 A32 2.11551 0.00000 -0.00007 0.00005 -0.00002 2.11549 A33 2.24487 -0.00002 0.00017 0.00000 0.00017 2.24504 A34 1.87476 0.00003 0.00003 0.00000 0.00003 1.87480 A35 2.24305 -0.00006 -0.00050 -0.00004 -0.00055 2.24250 A36 2.11348 0.00003 0.00045 0.00010 0.00055 2.11402 A37 1.89701 0.00000 0.00000 0.00003 0.00003 1.89704 A38 2.35305 -0.00001 -0.00005 0.00001 -0.00004 2.35301 A39 2.03294 0.00000 0.00004 -0.00003 0.00001 2.03295 A40 1.51747 0.00356 0.00009 0.00004 0.00012 1.51759 A41 1.91535 0.00285 0.00023 0.00009 0.00034 1.91568 A42 1.88000 -0.00002 0.00001 -0.00001 0.00000 1.87999 D1 -0.00358 0.00020 -0.00009 0.00002 -0.00008 -0.00366 D2 2.96446 0.00018 0.00006 0.00008 0.00014 2.96460 D3 -2.96958 0.00001 0.00024 -0.00014 0.00011 -2.96947 D4 -0.00153 0.00000 0.00039 -0.00007 0.00032 -0.00121 D5 0.48497 -0.00012 -0.00027 -0.00003 -0.00030 0.48467 D6 -2.95174 -0.00027 0.00003 -0.00030 -0.00026 -2.95200 D7 -2.83668 0.00007 -0.00064 0.00011 -0.00053 -2.83720 D8 0.00980 -0.00008 -0.00034 -0.00015 -0.00049 0.00931 D9 -0.47625 0.00015 -0.00001 0.00010 0.00009 -0.47617 D10 2.94503 0.00000 0.00004 0.00016 0.00020 2.94523 D11 2.84335 0.00016 -0.00016 0.00005 -0.00011 2.84324 D12 -0.01855 0.00001 -0.00010 0.00010 0.00000 -0.01856 D13 0.45417 -0.00049 0.00044 -0.00017 0.00027 0.45444 D14 2.62314 -0.00011 0.00077 -0.00015 0.00062 2.62376 D15 -1.65119 -0.00002 0.00068 -0.00025 0.00043 -1.65076 D16 2.08773 -0.00001 0.00004 -0.00003 0.00002 2.08775 D17 -2.95457 -0.00034 0.00040 -0.00023 0.00017 -2.95441 D18 -0.78561 0.00004 0.00073 -0.00020 0.00052 -0.78509 D19 1.22325 0.00013 0.00063 -0.00030 0.00033 1.22358 D20 -1.32101 0.00014 0.00000 -0.00008 -0.00008 -1.32109 D21 0.00655 0.00058 -0.00072 0.00014 -0.00058 0.00597 D22 2.17937 0.00085 -0.00061 0.00014 -0.00046 2.17891 D23 -2.07924 0.00087 -0.00076 0.00019 -0.00057 -2.07981 D24 -2.16547 -0.00008 -0.00134 0.00013 -0.00121 -2.16669 D25 0.00734 0.00020 -0.00122 0.00013 -0.00109 0.00625 D26 2.03192 0.00021 -0.00138 0.00018 -0.00121 2.03071 D27 2.09283 -0.00070 -0.00083 0.00019 -0.00065 2.09218 D28 -2.01754 -0.00042 -0.00072 0.00019 -0.00053 -2.01807 D29 0.00703 -0.00041 -0.00088 0.00024 -0.00064 0.00639 D30 -1.17145 -0.00138 -0.00067 -0.00010 -0.00076 -1.17222 D31 1.00136 -0.00111 -0.00056 -0.00009 -0.00064 1.00072 D32 3.02594 -0.00109 -0.00071 -0.00005 -0.00076 3.02518 D33 -1.04412 -0.00123 0.00022 0.00012 0.00034 -1.04378 D34 0.88829 -0.00066 0.00040 0.00014 0.00054 0.88883 D35 -2.46782 -0.00178 0.00048 -0.00030 0.00018 -2.46764 D36 -0.46621 -0.00025 0.00069 -0.00004 0.00065 -0.46555 D37 2.95739 -0.00009 0.00039 0.00020 0.00059 2.95798 D38 -2.63537 -0.00027 0.00065 -0.00009 0.00057 -2.63481 D39 0.78823 -0.00011 0.00035 0.00015 0.00050 0.78873 D40 1.63875 -0.00027 0.00071 -0.00004 0.00068 1.63943 D41 -1.22083 -0.00011 0.00041 0.00020 0.00061 -1.22022 D42 -0.00342 0.00006 0.00003 0.00014 0.00018 -0.00324 D43 2.84107 -0.00005 0.00027 0.00018 0.00045 2.84152 D44 -3.12168 0.00004 -0.00032 0.00030 -0.00002 -3.12170 D45 -0.27719 -0.00007 -0.00008 0.00033 0.00025 -0.27694 D46 0.00255 -0.00003 -0.00004 -0.00002 -0.00006 0.00249 D47 3.12569 -0.00002 0.00024 -0.00014 0.00010 3.12578 D48 0.00281 -0.00006 -0.00001 -0.00020 -0.00021 0.00260 D49 2.80045 -0.00003 0.00005 -0.00001 0.00003 2.80048 D50 -2.81255 0.00006 -0.00021 -0.00025 -0.00046 -2.81301 D51 -0.01491 0.00009 -0.00016 -0.00007 -0.00022 -0.01513 D52 2.19907 -0.00028 -0.00019 -0.00003 -0.00022 2.19885 D53 2.38242 0.00004 -0.00041 -0.00004 -0.00045 2.38197 D54 -1.30798 -0.00042 0.00005 0.00002 0.00007 -1.30791 D55 -1.12463 -0.00010 -0.00017 0.00000 -0.00016 -1.12479 D56 -0.00133 0.00004 -0.00001 0.00019 0.00018 -0.00115 D57 3.11804 0.00001 -0.00010 0.00027 0.00017 3.11821 D58 -2.82972 0.00004 0.00015 0.00006 0.00021 -2.82951 D59 0.28965 0.00000 0.00007 0.00013 0.00020 0.28985 D60 -0.00083 -0.00001 0.00003 -0.00010 -0.00007 -0.00090 D61 -3.12481 0.00002 0.00010 -0.00016 -0.00006 -3.12487 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002058 0.001800 NO RMS Displacement 0.000496 0.001200 YES Predicted change in Energy=-9.455306D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379545 0.131746 0.505263 2 6 0 0.316786 1.553737 0.523420 3 6 0 -0.890350 2.162993 0.320253 4 6 0 -1.967695 1.515113 -0.475596 5 6 0 -1.899299 -0.005232 -0.496564 6 6 0 -0.771417 -0.575705 0.289398 7 1 0 -1.013841 3.242179 0.508496 8 1 0 -2.975351 1.847200 -0.108475 9 1 0 -2.874899 -0.436190 -0.146163 10 1 0 -0.796561 -1.667088 0.444268 11 1 0 1.307158 -0.365437 0.828380 12 1 0 1.197214 2.121879 0.861321 13 1 0 -1.766615 -0.350766 -1.560873 14 1 0 -1.874646 1.899966 -1.530608 15 6 0 -0.643421 1.885096 3.188653 16 6 0 -1.731546 1.403854 2.288517 17 6 0 -1.667131 0.024431 2.259991 18 6 0 -0.538251 -0.388690 3.145575 19 1 0 -2.563201 2.052856 2.009808 20 1 0 -2.441640 -0.685837 1.964635 21 8 0 0.055567 0.767758 3.689544 22 8 0 -0.063850 -1.457684 3.491526 23 8 0 -0.267146 2.978707 3.575843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423490 0.000000 3 C 2.402671 1.367351 0.000000 4 C 2.895742 2.493668 1.487883 0.000000 5 C 2.493101 2.895131 2.527127 1.522027 0.000000 6 C 1.368136 2.402805 2.741453 2.527414 1.488387 7 H 3.408272 2.149797 1.102418 2.204774 3.512813 8 H 3.817693 3.365053 2.151920 1.122689 2.177155 9 H 3.367241 3.820340 3.303291 2.176954 1.122631 10 H 2.150058 3.408741 3.833236 3.513419 2.205213 11 H 1.100937 2.181070 3.388244 3.995183 3.488065 12 H 2.180823 1.100961 2.156936 3.488863 3.994602 13 H 3.017903 3.508842 3.259672 2.167894 1.126833 14 H 3.514647 3.023455 2.112749 1.126862 2.167863 15 C 3.364710 2.852238 2.892390 3.913734 4.327979 16 C 3.042196 2.708080 2.271116 2.776413 3.125755 17 C 2.698048 3.048012 2.989887 3.129842 2.766474 18 C 2.843316 3.373396 3.823285 4.333666 3.907003 19 H 3.822835 3.279145 2.380158 2.611709 3.310346 20 H 3.279831 3.834280 3.636802 3.320171 2.610528 21 O 3.263299 3.272666 3.767435 4.690472 4.684284 22 O 3.411840 4.245373 4.883583 5.310387 4.624214 23 O 4.236963 3.418889 3.413596 4.631213 5.305876 6 7 8 9 10 6 C 0.000000 7 H 3.831841 0.000000 8 H 3.299409 2.484782 0.000000 9 H 2.152630 4.174028 2.285909 0.000000 10 H 1.102603 4.914492 4.171675 2.486605 0.000000 11 H 2.157588 4.301657 4.910534 4.294687 2.503492 12 H 3.388150 2.503662 4.292581 4.913333 4.301784 13 H 2.112942 4.214049 2.898544 1.799164 2.587334 14 H 3.264733 2.588526 1.799110 2.893927 4.217378 15 C 3.804945 3.026900 4.038612 4.635608 4.491449 16 C 2.972706 2.657633 2.736636 3.258940 3.702180 17 C 2.246264 3.721347 3.262446 2.731383 2.629824 18 C 2.871774 4.512602 4.639773 4.037043 2.999680 19 H 3.616577 2.463522 2.167783 3.307675 4.405668 20 H 2.368162 4.425862 3.316460 2.169218 2.445537 21 O 3.748304 4.169587 4.977611 4.974914 4.145650 22 O 3.395904 5.647093 5.688506 4.709377 3.141098 23 O 4.867119 3.167900 4.710507 5.684648 5.627650 11 12 13 14 15 11 H 0.000000 12 H 2.489963 0.000000 13 H 3.893177 4.556894 0.000000 14 H 4.562976 3.899602 2.253526 0.000000 15 C 3.800072 2.976656 5.368300 4.877249 0.000000 16 C 3.807376 3.336179 4.230571 3.853871 1.491930 17 C 3.323838 3.815762 3.840530 4.234304 2.317860 18 C 2.962341 3.812166 4.864254 5.374996 2.276625 19 H 4.714190 3.932494 4.377409 3.609989 2.259065 20 H 3.930295 4.726715 3.605154 4.384584 3.367716 21 O 3.322179 3.337043 5.669067 5.679578 1.409937 22 O 3.188261 4.617525 5.445311 6.306713 3.406143 23 O 4.605462 3.201115 6.302353 5.461097 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381221 0.000000 18 C 2.317696 1.493083 0.000000 19 H 1.091115 2.231600 3.369203 0.000000 20 H 2.230682 1.091595 2.259603 2.741761 0.000000 21 O 2.358234 2.358781 1.409217 3.366146 3.365159 22 O 3.523754 2.506762 1.219626 4.556987 2.929340 23 O 2.506359 3.524085 3.405582 2.929426 4.555579 21 22 23 21 O 0.000000 22 O 2.237423 0.000000 23 O 2.237268 4.441846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578250 0.8562857 0.6479871 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 468.4750251108 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_RTS_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000177 0.000012 -0.000145 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) = -0.558342828253E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 0.9988 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 -0.000001296 -0.000004406 -0.000008348 2 6 -0.000001330 0.000003743 -0.000000253 3 6 0.006431415 0.005790018 -0.015041780 4 6 0.000010377 -0.000011018 0.000000446 5 6 -0.000009422 0.000012931 0.000001229 6 6 0.007810360 -0.005214691 -0.017145023 7 1 -0.000000697 0.000000339 -0.000003447 8 1 -0.000001688 -0.000000588 -0.000004424 9 1 -0.000001680 0.000001502 -0.000000133 10 1 -0.000001986 -0.000002889 -0.000001947 11 1 0.000001545 0.000002205 0.000004255 12 1 0.000000471 -0.000003141 0.000002210 13 1 -0.000001075 -0.000000942 0.000000588 14 1 -0.000007182 0.000003741 0.000001291 15 6 0.000001559 -0.000001132 0.000005439 16 6 -0.006437887 -0.005786732 0.015050607 17 6 -0.007796772 0.005206612 0.017144399 18 6 -0.000001300 0.000001149 -0.000009966 19 1 0.000003267 -0.000001062 -0.000001759 20 1 -0.000001445 0.000002139 -0.000000291 21 8 0.000001302 0.000005611 0.000002174 22 8 0.000003164 -0.000009641 0.000005701 23 8 0.000000302 0.000006250 -0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.017145023 RMS 0.004450326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019121037 RMS 0.002195452 Search for a local minimum. Step number 31 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 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.33D-07 DEPred=-9.46D-08 R= 1.40D+00 Trust test= 1.40D+00 RLast= 3.95D-03 DXMaxT set to 1.50D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 0 1 1 1 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00077 0.00482 0.00991 0.01153 0.01282 Eigenvalues --- 0.01373 0.01598 0.01943 0.02149 0.02183 Eigenvalues --- 0.02387 0.02474 0.02847 0.03229 0.03975 Eigenvalues --- 0.04160 0.04634 0.04813 0.05168 0.06708 Eigenvalues --- 0.08520 0.09420 0.09773 0.10317 0.11679 Eigenvalues --- 0.12311 0.14853 0.15425 0.15755 0.15957 Eigenvalues --- 0.17677 0.20916 0.21266 0.24089 0.24758 Eigenvalues --- 0.25035 0.25726 0.27869 0.30275 0.30715 Eigenvalues --- 0.31056 0.31181 0.31276 0.32135 0.32959 Eigenvalues --- 0.33651 0.33678 0.33796 0.33859 0.34386 Eigenvalues --- 0.35266 0.38354 0.42530 0.43244 0.44670 Eigenvalues --- 0.46638 0.53244 0.60472 0.69560 0.97214 Eigenvalues --- 1.006001000.000001000.000001000.000001000.00000 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 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.98173862D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01715 0.01626 -0.06665 0.03242 0.00081 Iteration 1 RMS(Cart)= 0.00009351 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69001 0.00013 0.00000 0.00000 0.00000 2.69001 R2 2.58540 0.00020 -0.00001 -0.00001 -0.00002 2.58539 R3 2.08047 0.00000 0.00000 0.00000 0.00001 2.08048 R4 2.58392 -0.00007 0.00000 0.00000 -0.00001 2.58391 R5 2.08052 0.00000 0.00000 0.00000 0.00000 2.08051 R6 2.81169 -0.00025 -0.00001 0.00000 -0.00001 2.81168 R7 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 R8 4.29179 0.01456 0.00000 0.00000 0.00000 4.29179 R9 2.87621 -0.00002 0.00000 -0.00004 -0.00003 2.87618 R10 2.12157 -0.00058 0.00000 0.00001 0.00000 2.12158 R11 2.12946 0.00000 0.00000 -0.00001 0.00000 2.12946 R12 4.93542 0.00286 -0.00002 -0.00009 -0.00011 4.93530 R13 2.81264 -0.00002 0.00001 0.00002 0.00003 2.81267 R14 2.12146 0.00000 0.00000 0.00000 0.00000 2.12147 R15 2.12941 0.00000 0.00000 0.00000 0.00000 2.12940 R16 2.08362 0.00000 0.00000 0.00001 0.00001 2.08362 R17 4.24482 0.01912 0.00000 0.00000 0.00000 4.24482 R18 4.09652 0.00019 0.00022 -0.00026 -0.00004 4.09648 R19 2.81934 0.00001 0.00001 0.00000 0.00001 2.81935 R20 2.66439 -0.00001 0.00000 -0.00001 0.00000 2.66439 R21 2.30476 0.00001 0.00000 0.00000 0.00000 2.30476 R22 2.61013 -0.00010 0.00001 0.00001 0.00002 2.61015 R23 2.06191 0.00028 -0.00001 -0.00001 -0.00002 2.06189 R24 2.82152 0.00000 0.00000 0.00001 0.00001 2.82153 R25 2.06282 0.00000 0.00000 0.00000 0.00000 2.06282 R26 2.66303 0.00000 0.00000 0.00001 0.00002 2.66305 R27 2.30476 0.00001 0.00000 0.00001 0.00001 2.30477 A1 2.07313 0.00022 0.00001 -0.00002 -0.00001 2.07311 A2 2.07662 -0.00010 -0.00002 0.00000 -0.00002 2.07659 A3 2.11953 -0.00009 0.00001 0.00001 0.00002 2.11955 A4 2.07388 -0.00007 0.00000 0.00000 -0.00001 2.07387 A5 2.07619 0.00005 -0.00001 -0.00001 -0.00002 2.07618 A6 2.11959 0.00002 0.00001 0.00001 0.00003 2.11961 A7 2.12315 -0.00011 -0.00001 0.00002 0.00002 2.12317 A8 2.10564 0.00007 0.00000 0.00000 0.00000 2.10564 A9 2.02248 0.00007 0.00000 -0.00003 -0.00003 2.02246 A10 1.99302 0.00038 -0.00001 0.00000 -0.00001 1.99301 A11 1.92429 0.00034 0.00004 -0.00002 0.00002 1.92431 A12 1.86740 -0.00128 0.00000 0.00004 0.00004 1.86744 A13 1.12234 0.00177 0.00002 0.00001 0.00003 1.12237 A14 1.91804 -0.00014 0.00000 -0.00002 -0.00002 1.91802 A15 1.90132 0.00016 -0.00001 0.00004 0.00003 1.90135 A16 1.80187 -0.00009 -0.00013 0.00005 -0.00009 1.80179 A17 1.85380 0.00053 -0.00003 -0.00004 -0.00006 1.85374 A18 2.56710 -0.00020 0.00015 -0.00011 0.00004 2.56714 A19 1.99285 -0.00012 0.00000 0.00000 0.00000 1.99285 A20 1.91783 -0.00013 0.00000 -0.00001 -0.00001 1.91781 A21 1.90139 0.00019 0.00000 0.00001 0.00001 1.90140 A22 1.92472 0.00034 0.00001 0.00001 0.00001 1.92474 A23 1.86712 -0.00027 0.00000 0.00000 0.00000 1.86712 A24 1.85399 -0.00002 -0.00001 0.00000 -0.00001 1.85397 A25 2.12072 -0.00023 0.00002 0.00001 0.00003 2.12075 A26 2.10465 0.00004 0.00001 0.00001 0.00001 2.10466 A27 2.02225 0.00014 -0.00001 -0.00002 -0.00004 2.02221 A28 1.89684 0.00000 0.00000 0.00000 -0.00001 1.89683 A29 2.35433 -0.00001 0.00000 -0.00001 -0.00001 2.35432 A30 2.03182 0.00000 0.00001 0.00001 0.00002 2.03184 A31 1.87611 0.00000 0.00000 0.00001 0.00001 1.87612 A32 2.11549 0.00001 0.00000 -0.00001 0.00000 2.11549 A33 2.24504 -0.00005 0.00000 0.00002 0.00001 2.24505 A34 1.87480 0.00002 0.00000 -0.00001 -0.00001 1.87479 A35 2.24250 0.00000 -0.00003 0.00001 -0.00003 2.24247 A36 2.11402 -0.00001 0.00003 -0.00002 0.00002 2.11404 A37 1.89704 -0.00001 0.00000 0.00000 0.00000 1.89704 A38 2.35301 0.00000 0.00000 0.00000 0.00000 2.35301 A39 2.03295 0.00000 0.00000 -0.00001 0.00000 2.03295 A40 1.51759 0.00357 0.00003 0.00003 0.00006 1.51765 A41 1.91568 0.00286 0.00008 0.00001 0.00009 1.91577 A42 1.87999 -0.00002 0.00000 0.00000 0.00001 1.88000 D1 -0.00366 0.00020 -0.00003 -0.00004 -0.00007 -0.00373 D2 2.96460 0.00018 -0.00004 -0.00004 -0.00008 2.96452 D3 -2.96947 0.00002 0.00000 0.00004 0.00003 -2.96944 D4 -0.00121 -0.00001 -0.00001 0.00003 0.00002 -0.00119 D5 0.48467 -0.00011 -0.00005 0.00004 -0.00002 0.48465 D6 -2.95200 -0.00026 -0.00001 0.00001 -0.00001 -2.95201 D7 -2.83720 0.00008 -0.00008 -0.00004 -0.00012 -2.83733 D8 0.00931 -0.00007 -0.00004 -0.00007 -0.00011 0.00920 D9 -0.47617 0.00014 -0.00002 0.00004 0.00002 -0.47615 D10 2.94523 -0.00001 0.00000 0.00007 0.00007 2.94530 D11 2.84324 0.00016 -0.00001 0.00004 0.00003 2.84327 D12 -0.01856 0.00001 0.00001 0.00008 0.00009 -0.01847 D13 0.45444 -0.00048 0.00015 -0.00004 0.00011 0.45455 D14 2.62376 -0.00011 0.00018 -0.00008 0.00009 2.62385 D15 -1.65076 -0.00002 0.00017 -0.00012 0.00005 -1.65071 D16 2.08775 -0.00002 0.00000 0.00002 0.00002 2.08777 D17 -2.95441 -0.00033 0.00012 -0.00007 0.00006 -2.95435 D18 -0.78509 0.00004 0.00015 -0.00011 0.00004 -0.78505 D19 1.22358 0.00013 0.00014 -0.00014 0.00000 1.22358 D20 -1.32109 0.00013 -0.00002 0.00000 -0.00003 -1.32112 D21 0.00597 0.00057 -0.00021 0.00003 -0.00017 0.00580 D22 2.17891 0.00083 -0.00020 0.00003 -0.00016 2.17874 D23 -2.07981 0.00085 -0.00021 0.00003 -0.00018 -2.07999 D24 -2.16669 -0.00005 -0.00026 0.00008 -0.00018 -2.16687 D25 0.00625 0.00021 -0.00025 0.00008 -0.00017 0.00608 D26 2.03071 0.00023 -0.00027 0.00008 -0.00019 2.03053 D27 2.09218 -0.00070 -0.00022 0.00011 -0.00011 2.09207 D28 -2.01807 -0.00044 -0.00021 0.00011 -0.00010 -2.01817 D29 0.00639 -0.00042 -0.00023 0.00011 -0.00012 0.00628 D30 -1.17222 -0.00136 -0.00018 0.00000 -0.00017 -1.17239 D31 1.00072 -0.00110 -0.00017 0.00000 -0.00016 1.00056 D32 3.02518 -0.00108 -0.00018 0.00000 -0.00018 3.02500 D33 -1.04378 -0.00127 0.00009 -0.00001 0.00008 -1.04370 D34 0.88883 -0.00068 0.00014 -0.00004 0.00010 0.88893 D35 -2.46764 -0.00178 0.00017 -0.00019 -0.00002 -2.46766 D36 -0.46555 -0.00025 0.00018 -0.00004 0.00014 -0.46542 D37 2.95798 -0.00010 0.00014 -0.00002 0.00012 2.95810 D38 -2.63481 -0.00027 0.00017 -0.00003 0.00014 -2.63467 D39 0.78873 -0.00011 0.00013 -0.00001 0.00013 0.78885 D40 1.63943 -0.00028 0.00018 -0.00003 0.00015 1.63958 D41 -1.22022 -0.00012 0.00014 -0.00001 0.00013 -1.22008 D42 -0.00324 0.00006 0.00004 -0.00004 -0.00001 -0.00325 D43 2.84152 -0.00007 0.00004 0.00003 0.00007 2.84159 D44 -3.12170 0.00005 0.00002 -0.00010 -0.00008 -3.12178 D45 -0.27694 -0.00008 0.00002 -0.00002 0.00000 -0.27695 D46 0.00249 -0.00003 -0.00002 0.00001 0.00000 0.00248 D47 3.12578 -0.00003 0.00000 0.00005 0.00005 3.12583 D48 0.00260 -0.00006 -0.00004 0.00006 0.00002 0.00262 D49 2.80048 -0.00005 -0.00003 -0.00003 -0.00005 2.80043 D50 -2.81301 0.00007 -0.00004 -0.00002 -0.00006 -2.81308 D51 -0.01513 0.00008 -0.00003 -0.00010 -0.00013 -0.01527 D52 2.19885 -0.00030 -0.00006 0.00000 -0.00006 2.19879 D53 2.38197 0.00004 -0.00015 0.00004 -0.00010 2.38187 D54 -1.30791 -0.00045 -0.00005 0.00009 0.00004 -1.30788 D55 -1.12479 -0.00011 -0.00014 0.00013 -0.00001 -1.12480 D56 -0.00115 0.00004 0.00003 -0.00005 -0.00002 -0.00117 D57 3.11821 0.00001 0.00003 -0.00013 -0.00010 3.11811 D58 -2.82951 0.00003 0.00003 0.00002 0.00005 -2.82945 D59 0.28985 0.00000 0.00003 -0.00006 -0.00003 0.28983 D60 -0.00090 0.00000 -0.00001 0.00002 0.00001 -0.00088 D61 -3.12487 0.00002 -0.00001 0.00009 0.00008 -3.12479 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-1.479105D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3681 -DE/DX = 0.0002 ! ! R3 R(1,11) 1.1009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.101 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4879 -DE/DX = -0.0003 ! ! R7 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2711 -DE/DX = 0.0146 ! ! R9 R(4,5) 1.522 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1227 -DE/DX = -0.0006 ! ! R11 R(4,14) 1.1269 -DE/DX = 0.0 ! ! R12 R(4,19) 2.6117 -DE/DX = 0.0029 ! ! R13 R(5,6) 1.4884 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1226 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1268 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1026 -DE/DX = 0.0 ! ! R17 R(6,17) 2.2463 -DE/DX = 0.0191 ! ! R18 R(8,19) 2.1678 -DE/DX = 0.0002 ! ! R19 R(15,16) 1.4919 -DE/DX = 0.0 ! ! R20 R(15,21) 1.4099 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2196 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3812 -DE/DX = -0.0001 ! ! R23 R(16,19) 1.0911 -DE/DX = 0.0003 ! ! R24 R(17,18) 1.4931 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,21) 1.4092 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2196 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7814 -DE/DX = 0.0002 ! ! A2 A(2,1,11) 118.9816 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 121.4402 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.8247 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 118.9572 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.4435 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6476 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 120.6442 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 115.8799 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 114.1914 -DE/DX = 0.0004 ! ! A11 A(3,4,8) 110.2538 -DE/DX = 0.0003 ! ! A12 A(3,4,14) 106.9944 -DE/DX = -0.0013 ! ! A13 A(3,4,19) 64.3054 -DE/DX = 0.0018 ! ! A14 A(5,4,8) 109.8956 -DE/DX = -0.0001 ! ! A15 A(5,4,14) 108.9377 -DE/DX = 0.0002 ! ! A16 A(5,4,19) 103.2397 -DE/DX = -0.0001 ! ! A17 A(8,4,14) 106.215 -DE/DX = 0.0005 ! ! A18 A(14,4,19) 147.0841 -DE/DX = -0.0002 ! ! A19 A(4,5,6) 114.1821 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 109.8833 -DE/DX = -0.0001 ! ! A21 A(4,5,13) 108.9417 -DE/DX = 0.0002 ! ! A22 A(6,5,9) 110.2785 -DE/DX = 0.0003 ! ! A23 A(6,5,13) 106.9779 -DE/DX = -0.0003 ! ! A24 A(9,5,13) 106.2256 -DE/DX = 0.0 ! ! A25 A(1,6,5) 121.5085 -DE/DX = -0.0002 ! ! A26 A(1,6,10) 120.5874 -DE/DX = 0.0 ! ! A27 A(5,6,10) 115.8663 -DE/DX = 0.0001 ! ! A28 A(16,15,21) 108.6807 -DE/DX = 0.0 ! ! A29 A(16,15,23) 134.8933 -DE/DX = 0.0 ! ! A30 A(21,15,23) 116.4145 -DE/DX = 0.0 ! ! A31 A(15,16,17) 107.4931 -DE/DX = 0.0 ! ! A32 A(15,16,19) 121.2088 -DE/DX = 0.0 ! ! A33 A(17,16,19) 128.631 -DE/DX = -0.0001 ! ! A34 A(16,17,18) 107.418 -DE/DX = 0.0 ! ! A35 A(16,17,20) 128.4858 -DE/DX = 0.0 ! ! A36 A(18,17,20) 121.1245 -DE/DX = 0.0 ! ! A37 A(17,18,21) 108.6923 -DE/DX = 0.0 ! ! A38 A(17,18,22) 134.8175 -DE/DX = 0.0 ! ! A39 A(21,18,22) 116.4796 -DE/DX = 0.0 ! ! A40 A(4,19,16) 86.9516 -DE/DX = 0.0036 ! ! A41 A(8,19,16) 109.7605 -DE/DX = 0.0029 ! ! A42 A(15,21,18) 107.7157 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2098 -DE/DX = 0.0002 ! ! D2 D(6,1,2,12) 169.8592 -DE/DX = 0.0002 ! ! D3 D(11,1,2,3) -170.1383 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0694 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 27.7694 -DE/DX = -0.0001 ! ! D6 D(2,1,6,10) -169.1374 -DE/DX = -0.0003 ! ! D7 D(11,1,6,5) -162.5597 -DE/DX = 0.0001 ! ! D8 D(11,1,6,10) 0.5335 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -27.2823 -DE/DX = 0.0001 ! ! D10 D(1,2,3,7) 168.7491 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 162.9054 -DE/DX = 0.0002 ! ! D12 D(12,2,3,7) -1.0632 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 26.0374 -DE/DX = -0.0005 ! ! D14 D(2,3,4,8) 150.3303 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -94.5816 -DE/DX = 0.0 ! ! D16 D(2,3,4,19) 119.6193 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) -169.275 -DE/DX = -0.0003 ! ! D18 D(7,3,4,8) -44.9821 -DE/DX = 0.0 ! ! D19 D(7,3,4,14) 70.106 -DE/DX = 0.0001 ! ! D20 D(7,3,4,19) -75.6931 -DE/DX = 0.0001 ! ! D21 D(3,4,5,6) 0.3421 -DE/DX = 0.0006 ! ! D22 D(3,4,5,9) 124.8423 -DE/DX = 0.0008 ! ! D23 D(3,4,5,13) -119.1645 -DE/DX = 0.0009 ! ! D24 D(8,4,5,6) -124.142 -DE/DX = -0.0001 ! ! D25 D(8,4,5,9) 0.3582 -DE/DX = 0.0002 ! ! D26 D(8,4,5,13) 116.3514 -DE/DX = 0.0002 ! ! D27 D(14,4,5,6) 119.8729 -DE/DX = -0.0007 ! ! D28 D(14,4,5,9) -115.6268 -DE/DX = -0.0004 ! ! D29 D(14,4,5,13) 0.3663 -DE/DX = -0.0004 ! ! D30 D(19,4,5,6) -67.1632 -DE/DX = -0.0014 ! ! D31 D(19,4,5,9) 57.337 -DE/DX = -0.0011 ! ! D32 D(19,4,5,13) 173.3302 -DE/DX = -0.0011 ! ! D33 D(3,4,19,16) -59.8041 -DE/DX = -0.0013 ! ! D34 D(5,4,19,16) 50.926 -DE/DX = -0.0007 ! ! D35 D(14,4,19,16) -141.3851 -DE/DX = -0.0018 ! ! D36 D(4,5,6,1) -26.6742 -DE/DX = -0.0003 ! ! D37 D(4,5,6,10) 169.4799 -DE/DX = -0.0001 ! ! D38 D(9,5,6,1) -150.9635 -DE/DX = -0.0003 ! ! D39 D(9,5,6,10) 45.1907 -DE/DX = -0.0001 ! ! D40 D(13,5,6,1) 93.9325 -DE/DX = -0.0003 ! ! D41 D(13,5,6,10) -69.9134 -DE/DX = -0.0001 ! ! D42 D(21,15,16,17) -0.1858 -DE/DX = 0.0001 ! ! D43 D(21,15,16,19) 162.807 -DE/DX = -0.0001 ! ! D44 D(23,15,16,17) -178.8605 -DE/DX = 0.0001 ! ! D45 D(23,15,16,19) -15.8677 -DE/DX = -0.0001 ! ! D46 D(16,15,21,18) 0.1425 -DE/DX = 0.0 ! ! D47 D(23,15,21,18) 179.0942 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) 0.149 -DE/DX = -0.0001 ! ! D49 D(15,16,17,20) 160.4557 -DE/DX = 0.0 ! ! D50 D(19,16,17,18) -161.1737 -DE/DX = 0.0001 ! ! D51 D(19,16,17,20) -0.8671 -DE/DX = 0.0001 ! ! D52 D(15,16,19,4) 125.9848 -DE/DX = -0.0003 ! ! D53 D(15,16,19,8) 136.4767 -DE/DX = 0.0 ! ! D54 D(17,16,19,4) -74.9378 -DE/DX = -0.0004 ! ! D55 D(17,16,19,8) -64.4459 -DE/DX = -0.0001 ! ! D56 D(16,17,18,21) -0.0659 -DE/DX = 0.0 ! ! D57 D(16,17,18,22) 178.6603 -DE/DX = 0.0 ! ! D58 D(20,17,18,21) -162.1188 -DE/DX = 0.0 ! ! D59 D(20,17,18,22) 16.6074 -DE/DX = 0.0 ! ! D60 D(17,18,21,15) -0.0514 -DE/DX = 0.0 ! ! D61 D(22,18,21,15) -179.042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379545 0.131746 0.505263 2 6 0 0.316786 1.553737 0.523420 3 6 0 -0.890350 2.162993 0.320253 4 6 0 -1.967695 1.515113 -0.475596 5 6 0 -1.899299 -0.005232 -0.496564 6 6 0 -0.771417 -0.575705 0.289398 7 1 0 -1.013841 3.242179 0.508496 8 1 0 -2.975351 1.847200 -0.108475 9 1 0 -2.874899 -0.436190 -0.146163 10 1 0 -0.796561 -1.667088 0.444268 11 1 0 1.307158 -0.365437 0.828380 12 1 0 1.197214 2.121879 0.861321 13 1 0 -1.766615 -0.350766 -1.560873 14 1 0 -1.874646 1.899966 -1.530608 15 6 0 -0.643421 1.885096 3.188653 16 6 0 -1.731546 1.403854 2.288517 17 6 0 -1.667131 0.024431 2.259991 18 6 0 -0.538251 -0.388690 3.145575 19 1 0 -2.563201 2.052856 2.009808 20 1 0 -2.441640 -0.685837 1.964635 21 8 0 0.055567 0.767758 3.689544 22 8 0 -0.063850 -1.457684 3.491526 23 8 0 -0.267146 2.978707 3.575843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423490 0.000000 3 C 2.402671 1.367351 0.000000 4 C 2.895742 2.493668 1.487883 0.000000 5 C 2.493101 2.895131 2.527127 1.522027 0.000000 6 C 1.368136 2.402805 2.741453 2.527414 1.488387 7 H 3.408272 2.149797 1.102418 2.204774 3.512813 8 H 3.817693 3.365053 2.151920 1.122689 2.177155 9 H 3.367241 3.820340 3.303291 2.176954 1.122631 10 H 2.150058 3.408741 3.833236 3.513419 2.205213 11 H 1.100937 2.181070 3.388244 3.995183 3.488065 12 H 2.180823 1.100961 2.156936 3.488863 3.994602 13 H 3.017903 3.508842 3.259672 2.167894 1.126833 14 H 3.514647 3.023455 2.112749 1.126862 2.167863 15 C 3.364710 2.852238 2.892390 3.913734 4.327979 16 C 3.042196 2.708080 2.271116 2.776413 3.125755 17 C 2.698048 3.048012 2.989887 3.129842 2.766474 18 C 2.843316 3.373396 3.823285 4.333666 3.907003 19 H 3.822835 3.279145 2.380158 2.611709 3.310346 20 H 3.279831 3.834280 3.636802 3.320171 2.610528 21 O 3.263299 3.272666 3.767435 4.690472 4.684284 22 O 3.411840 4.245373 4.883583 5.310387 4.624214 23 O 4.236963 3.418889 3.413596 4.631213 5.305876 6 7 8 9 10 6 C 0.000000 7 H 3.831841 0.000000 8 H 3.299409 2.484782 0.000000 9 H 2.152630 4.174028 2.285909 0.000000 10 H 1.102603 4.914492 4.171675 2.486605 0.000000 11 H 2.157588 4.301657 4.910534 4.294687 2.503492 12 H 3.388150 2.503662 4.292581 4.913333 4.301784 13 H 2.112942 4.214049 2.898544 1.799164 2.587334 14 H 3.264733 2.588526 1.799110 2.893927 4.217378 15 C 3.804945 3.026900 4.038612 4.635608 4.491449 16 C 2.972706 2.657633 2.736636 3.258940 3.702180 17 C 2.246264 3.721347 3.262446 2.731383 2.629824 18 C 2.871774 4.512602 4.639773 4.037043 2.999680 19 H 3.616577 2.463522 2.167783 3.307675 4.405668 20 H 2.368162 4.425862 3.316460 2.169218 2.445537 21 O 3.748304 4.169587 4.977611 4.974914 4.145650 22 O 3.395904 5.647093 5.688506 4.709377 3.141098 23 O 4.867119 3.167900 4.710507 5.684648 5.627650 11 12 13 14 15 11 H 0.000000 12 H 2.489963 0.000000 13 H 3.893177 4.556894 0.000000 14 H 4.562976 3.899602 2.253526 0.000000 15 C 3.800072 2.976656 5.368300 4.877249 0.000000 16 C 3.807376 3.336179 4.230571 3.853871 1.491930 17 C 3.323838 3.815762 3.840530 4.234304 2.317860 18 C 2.962341 3.812166 4.864254 5.374996 2.276625 19 H 4.714190 3.932494 4.377409 3.609989 2.259065 20 H 3.930295 4.726715 3.605154 4.384584 3.367716 21 O 3.322179 3.337043 5.669067 5.679578 1.409937 22 O 3.188261 4.617525 5.445311 6.306713 3.406143 23 O 4.605462 3.201115 6.302353 5.461097 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381221 0.000000 18 C 2.317696 1.493083 0.000000 19 H 1.091115 2.231600 3.369203 0.000000 20 H 2.230682 1.091595 2.259603 2.741761 0.000000 21 O 2.358234 2.358781 1.409217 3.366146 3.365159 22 O 3.523754 2.506762 1.219626 4.556987 2.929340 23 O 2.506359 3.524085 3.405582 2.929426 4.555579 21 22 23 21 O 0.000000 22 O 2.237423 0.000000 23 O 2.237268 4.441846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578250 0.8562857 0.6479871 ********************************************************************** 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 -- -1.55656 -1.45692 -1.44572 -1.37191 -1.24054 Alpha occ. eigenvalues -- -1.18887 -1.18670 -0.97177 -0.89779 -0.86339 Alpha occ. eigenvalues -- -0.83454 -0.81769 -0.68335 -0.66130 -0.64518 Alpha occ. eigenvalues -- -0.64459 -0.63123 -0.59982 -0.59192 -0.57240 Alpha occ. eigenvalues -- -0.55496 -0.55011 -0.54582 -0.53147 -0.51978 Alpha occ. eigenvalues -- -0.47607 -0.47208 -0.45692 -0.45549 -0.44339 Alpha occ. eigenvalues -- -0.43340 -0.42666 -0.37676 -0.34341 Alpha virt. eigenvalues -- -0.03864 -0.01662 0.03357 0.05210 0.06440 Alpha virt. eigenvalues -- 0.06621 0.08642 0.10120 0.11608 0.11772 Alpha virt. eigenvalues -- 0.11942 0.13133 0.13784 0.13847 0.14045 Alpha virt. eigenvalues -- 0.14267 0.14708 0.15017 0.15454 0.15507 Alpha virt. eigenvalues -- 0.16333 0.16595 0.18159 0.18671 0.19391 Alpha virt. eigenvalues -- 0.19607 0.22504 0.22818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150191 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118238 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 0.862303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913376 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862270 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848839 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 0.900388 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900183 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.191861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.184865 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678720 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 0.818700 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818866 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257561 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257564 Mulliken charges: 1 1 C -0.148621 2 C -0.150191 3 C -0.116127 4 C -0.137018 5 C -0.136687 6 C -0.118238 7 H 0.137697 8 H 0.086820 9 H 0.086624 10 H 0.137730 11 H 0.151226 12 H 0.151161 13 H 0.099612 14 H 0.099817 15 C 0.322090 16 C -0.191861 17 C -0.184865 18 C 0.321280 19 H 0.181300 20 H 0.181134 21 O -0.257758 22 O -0.257561 23 O -0.257564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002605 2 C 0.000970 3 C 0.021570 4 C 0.049619 5 C 0.049548 6 C 0.019492 15 C 0.322090 16 C -0.010561 17 C -0.003731 18 C 0.321280 21 O -0.257758 22 O -0.257561 23 O -0.257564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3936 Y= -0.0305 Z= -2.1787 Tot= 5.8171 N-N= 4.684750251108D+02 E-N=-8.390418543474D+02 KE=-4.712286027766D+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 OPT1||0,1|C,0.3795445663,0.1317464646,0.5052632582|C,0.3167860897,1.5 537366661,0.5234203477|C,-0.8903502891,2.1629934275,0.3202527761|C,-1. 9676952958,1.5151134043,-0.4755963152|C,-1.8992992709,-0.0052318318,-0 .4965643142|C,-0.7714165298,-0.5757049153,0.2893984515|H,-1.0138409956 ,3.2421785001,0.5084962549|H,-2.9753509923,1.8471999738,-0.1084747732| H,-2.8748985913,-0.4361898861,-0.1461634441|H,-0.7965611325,-1.6670879 52,0.444268356|H,1.3071578728,-0.3654374544,0.8283803978|H,1.197214349 6,2.121878737,0.8613206287|H,-1.7666150086,-0.350766275,-1.560873025|H ,-1.8746460903,1.8999656236,-1.5306078055|C,-0.6434205612,1.8850963765 ,3.1886531993|C,-1.7315462796,1.4038540314,2.2885174008|C,-1.667130848 6,0.0244307177,2.2599906497|C,-0.5382510296,-0.3886897425,3.1455746902 |H,-2.5632006257,2.0528557356,2.0098075741|H,-2.4416400889,-0.68583709 45,1.9646347714|O,0.0555668194,0.7677575624,3.6895443903|O,-0.06384989 62,-1.4576837749,3.4915264479|O,-0.2671459119,2.9787068158,3.575843072 9||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0558343|RMSD=3.974e-009|RM SF=4.450e-003|Dipole=-1.4224717,-0.0347059,-1.792526|PG=C01 [X(C10H10O 3)]||@ THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:52:06 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_RTS_OPT1.chk" ------------- Regio TS OPT1 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3795445663,0.1317464646,0.5052632582 C,0,0.3167860897,1.5537366661,0.5234203477 C,0,-0.8903502891,2.1629934275,0.3202527761 C,0,-1.9676952958,1.5151134043,-0.4755963152 C,0,-1.8992992709,-0.0052318318,-0.4965643142 C,0,-0.7714165298,-0.5757049153,0.2893984515 H,0,-1.0138409956,3.2421785001,0.5084962549 H,0,-2.9753509923,1.8471999738,-0.1084747732 H,0,-2.8748985913,-0.4361898861,-0.1461634441 H,0,-0.7965611325,-1.667087952,0.444268356 H,0,1.3071578728,-0.3654374544,0.8283803978 H,0,1.1972143496,2.121878737,0.8613206287 H,0,-1.7666150086,-0.350766275,-1.560873025 H,0,-1.8746460903,1.8999656236,-1.5306078055 C,0,-0.6434205612,1.8850963765,3.1886531993 C,0,-1.7315462796,1.4038540314,2.2885174008 C,0,-1.6671308486,0.0244307177,2.2599906497 C,0,-0.5382510296,-0.3886897425,3.1455746902 H,0,-2.5632006257,2.0528557356,2.0098075741 H,0,-2.4416400889,-0.6858370945,1.9646347714 O,0,0.0555668194,0.7677575624,3.6895443903 O,0,-0.0638498962,-1.4576837749,3.4915264479 O,0,-0.2671459119,2.9787068158,3.5758430729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3681 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1009 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3674 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.101 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4879 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.2711 frozen, calculate D2E/DX2 analyt! ! R9 R(4,5) 1.522 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.1227 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1269 calculate D2E/DX2 analytically ! ! R12 R(4,19) 2.6117 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4884 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1226 calculate D2E/DX2 analytically ! ! R15 R(5,13) 1.1268 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.1026 calculate D2E/DX2 analytically ! ! R17 R(6,17) 2.2463 frozen, calculate D2E/DX2 analyt! ! R18 R(8,19) 2.1678 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4919 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.4099 calculate D2E/DX2 analytically ! ! R21 R(15,23) 1.2196 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3812 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.4931 calculate D2E/DX2 analytically ! ! R25 R(17,20) 1.0916 calculate D2E/DX2 analytically ! ! R26 R(18,21) 1.4092 calculate D2E/DX2 analytically ! ! R27 R(18,22) 1.2196 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.7814 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.9816 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 121.4402 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.8247 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 118.9572 calculate D2E/DX2 analytically ! ! A6 A(3,2,12) 121.4435 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.6476 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.6442 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 115.8799 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.1914 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 110.2538 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 106.9944 calculate D2E/DX2 analytically ! ! A13 A(3,4,19) 64.3054 calculate D2E/DX2 analytically ! ! A14 A(5,4,8) 109.8956 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 108.9377 calculate D2E/DX2 analytically ! ! A16 A(5,4,19) 103.2397 calculate D2E/DX2 analytically ! ! A17 A(8,4,14) 106.215 calculate D2E/DX2 analytically ! ! A18 A(14,4,19) 147.0841 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.1821 calculate D2E/DX2 analytically ! ! A20 A(4,5,9) 109.8833 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 108.9417 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 110.2785 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 106.9779 calculate D2E/DX2 analytically ! ! A24 A(9,5,13) 106.2256 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 121.5085 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 120.5874 calculate D2E/DX2 analytically ! ! A27 A(5,6,10) 115.8663 calculate D2E/DX2 analytically ! ! A28 A(16,15,21) 108.6807 calculate D2E/DX2 analytically ! ! A29 A(16,15,23) 134.8933 calculate D2E/DX2 analytically ! ! A30 A(21,15,23) 116.4145 calculate D2E/DX2 analytically ! ! A31 A(15,16,17) 107.4931 calculate D2E/DX2 analytically ! ! A32 A(15,16,19) 121.2088 calculate D2E/DX2 analytically ! ! A33 A(17,16,19) 128.631 calculate D2E/DX2 analytically ! ! A34 A(16,17,18) 107.418 calculate D2E/DX2 analytically ! ! A35 A(16,17,20) 128.4858 calculate D2E/DX2 analytically ! ! A36 A(18,17,20) 121.1245 calculate D2E/DX2 analytically ! ! A37 A(17,18,21) 108.6923 calculate D2E/DX2 analytically ! ! A38 A(17,18,22) 134.8175 calculate D2E/DX2 analytically ! ! A39 A(21,18,22) 116.4796 calculate D2E/DX2 analytically ! ! A40 A(4,19,16) 86.9516 calculate D2E/DX2 analytically ! ! A41 A(8,19,16) 109.7605 calculate D2E/DX2 analytically ! ! A42 A(15,21,18) 107.7157 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2098 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,12) 169.8592 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -170.1383 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,12) -0.0694 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 27.7694 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -169.1374 calculate D2E/DX2 analytically ! ! D7 D(11,1,6,5) -162.5597 calculate D2E/DX2 analytically ! ! D8 D(11,1,6,10) 0.5335 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -27.2823 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 168.7491 calculate D2E/DX2 analytically ! ! D11 D(12,2,3,4) 162.9054 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,7) -1.0632 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 26.0374 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,8) 150.3303 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -94.5816 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,19) 119.6193 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,5) -169.275 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,8) -44.9821 calculate D2E/DX2 analytically ! ! D19 D(7,3,4,14) 70.106 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,19) -75.6931 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.3421 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 124.8423 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,13) -119.1645 calculate D2E/DX2 analytically ! ! D24 D(8,4,5,6) -124.142 calculate D2E/DX2 analytically ! ! D25 D(8,4,5,9) 0.3582 calculate D2E/DX2 analytically ! ! D26 D(8,4,5,13) 116.3514 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,6) 119.8729 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,9) -115.6268 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,13) 0.3663 calculate D2E/DX2 analytically ! ! D30 D(19,4,5,6) -67.1632 calculate D2E/DX2 analytically ! ! D31 D(19,4,5,9) 57.337 calculate D2E/DX2 analytically ! ! D32 D(19,4,5,13) 173.3302 calculate D2E/DX2 analytically ! ! D33 D(3,4,19,16) -59.8041 calculate D2E/DX2 analytically ! ! D34 D(5,4,19,16) 50.926 calculate D2E/DX2 analytically ! ! D35 D(14,4,19,16) -141.3851 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.6742 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 169.4799 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -150.9635 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) 45.1907 calculate D2E/DX2 analytically ! ! D40 D(13,5,6,1) 93.9325 calculate D2E/DX2 analytically ! ! D41 D(13,5,6,10) -69.9134 calculate D2E/DX2 analytically ! ! D42 D(21,15,16,17) -0.1858 calculate D2E/DX2 analytically ! ! D43 D(21,15,16,19) 162.807 calculate D2E/DX2 analytically ! ! D44 D(23,15,16,17) -178.8605 calculate D2E/DX2 analytically ! ! D45 D(23,15,16,19) -15.8677 calculate D2E/DX2 analytically ! ! D46 D(16,15,21,18) 0.1425 calculate D2E/DX2 analytically ! ! D47 D(23,15,21,18) 179.0942 calculate D2E/DX2 analytically ! ! D48 D(15,16,17,18) 0.149 calculate D2E/DX2 analytically ! ! D49 D(15,16,17,20) 160.4557 calculate D2E/DX2 analytically ! ! D50 D(19,16,17,18) -161.1737 calculate D2E/DX2 analytically ! ! D51 D(19,16,17,20) -0.8671 calculate D2E/DX2 analytically ! ! D52 D(15,16,19,4) 125.9848 calculate D2E/DX2 analytically ! ! D53 D(15,16,19,8) 136.4767 calculate D2E/DX2 analytically ! ! D54 D(17,16,19,4) -74.9378 calculate D2E/DX2 analytically ! ! D55 D(17,16,19,8) -64.4459 calculate D2E/DX2 analytically ! ! D56 D(16,17,18,21) -0.0659 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,22) 178.6603 calculate D2E/DX2 analytically ! ! D58 D(20,17,18,21) -162.1188 calculate D2E/DX2 analytically ! ! D59 D(20,17,18,22) 16.6074 calculate D2E/DX2 analytically ! ! D60 D(17,18,21,15) -0.0514 calculate D2E/DX2 analytically ! ! D61 D(22,18,21,15) -179.042 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 0.379545 0.131746 0.505263 2 6 0 0.316786 1.553737 0.523420 3 6 0 -0.890350 2.162993 0.320253 4 6 0 -1.967695 1.515113 -0.475596 5 6 0 -1.899299 -0.005232 -0.496564 6 6 0 -0.771417 -0.575705 0.289398 7 1 0 -1.013841 3.242179 0.508496 8 1 0 -2.975351 1.847200 -0.108475 9 1 0 -2.874899 -0.436190 -0.146163 10 1 0 -0.796561 -1.667088 0.444268 11 1 0 1.307158 -0.365437 0.828380 12 1 0 1.197214 2.121879 0.861321 13 1 0 -1.766615 -0.350766 -1.560873 14 1 0 -1.874646 1.899966 -1.530608 15 6 0 -0.643421 1.885096 3.188653 16 6 0 -1.731546 1.403854 2.288517 17 6 0 -1.667131 0.024431 2.259991 18 6 0 -0.538251 -0.388690 3.145575 19 1 0 -2.563201 2.052856 2.009808 20 1 0 -2.441640 -0.685837 1.964635 21 8 0 0.055567 0.767758 3.689544 22 8 0 -0.063850 -1.457684 3.491526 23 8 0 -0.267146 2.978707 3.575843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423490 0.000000 3 C 2.402671 1.367351 0.000000 4 C 2.895742 2.493668 1.487883 0.000000 5 C 2.493101 2.895131 2.527127 1.522027 0.000000 6 C 1.368136 2.402805 2.741453 2.527414 1.488387 7 H 3.408272 2.149797 1.102418 2.204774 3.512813 8 H 3.817693 3.365053 2.151920 1.122689 2.177155 9 H 3.367241 3.820340 3.303291 2.176954 1.122631 10 H 2.150058 3.408741 3.833236 3.513419 2.205213 11 H 1.100937 2.181070 3.388244 3.995183 3.488065 12 H 2.180823 1.100961 2.156936 3.488863 3.994602 13 H 3.017903 3.508842 3.259672 2.167894 1.126833 14 H 3.514647 3.023455 2.112749 1.126862 2.167863 15 C 3.364710 2.852238 2.892390 3.913734 4.327979 16 C 3.042196 2.708080 2.271116 2.776413 3.125755 17 C 2.698048 3.048012 2.989887 3.129842 2.766474 18 C 2.843316 3.373396 3.823285 4.333666 3.907003 19 H 3.822835 3.279145 2.380158 2.611709 3.310346 20 H 3.279831 3.834280 3.636802 3.320171 2.610528 21 O 3.263299 3.272666 3.767435 4.690472 4.684284 22 O 3.411840 4.245373 4.883583 5.310387 4.624214 23 O 4.236963 3.418889 3.413596 4.631213 5.305876 6 7 8 9 10 6 C 0.000000 7 H 3.831841 0.000000 8 H 3.299409 2.484782 0.000000 9 H 2.152630 4.174028 2.285909 0.000000 10 H 1.102603 4.914492 4.171675 2.486605 0.000000 11 H 2.157588 4.301657 4.910534 4.294687 2.503492 12 H 3.388150 2.503662 4.292581 4.913333 4.301784 13 H 2.112942 4.214049 2.898544 1.799164 2.587334 14 H 3.264733 2.588526 1.799110 2.893927 4.217378 15 C 3.804945 3.026900 4.038612 4.635608 4.491449 16 C 2.972706 2.657633 2.736636 3.258940 3.702180 17 C 2.246264 3.721347 3.262446 2.731383 2.629824 18 C 2.871774 4.512602 4.639773 4.037043 2.999680 19 H 3.616577 2.463522 2.167783 3.307675 4.405668 20 H 2.368162 4.425862 3.316460 2.169218 2.445537 21 O 3.748304 4.169587 4.977611 4.974914 4.145650 22 O 3.395904 5.647093 5.688506 4.709377 3.141098 23 O 4.867119 3.167900 4.710507 5.684648 5.627650 11 12 13 14 15 11 H 0.000000 12 H 2.489963 0.000000 13 H 3.893177 4.556894 0.000000 14 H 4.562976 3.899602 2.253526 0.000000 15 C 3.800072 2.976656 5.368300 4.877249 0.000000 16 C 3.807376 3.336179 4.230571 3.853871 1.491930 17 C 3.323838 3.815762 3.840530 4.234304 2.317860 18 C 2.962341 3.812166 4.864254 5.374996 2.276625 19 H 4.714190 3.932494 4.377409 3.609989 2.259065 20 H 3.930295 4.726715 3.605154 4.384584 3.367716 21 O 3.322179 3.337043 5.669067 5.679578 1.409937 22 O 3.188261 4.617525 5.445311 6.306713 3.406143 23 O 4.605462 3.201115 6.302353 5.461097 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.381221 0.000000 18 C 2.317696 1.493083 0.000000 19 H 1.091115 2.231600 3.369203 0.000000 20 H 2.230682 1.091595 2.259603 2.741761 0.000000 21 O 2.358234 2.358781 1.409217 3.366146 3.365159 22 O 3.523754 2.506762 1.219626 4.556987 2.929340 23 O 2.506359 3.524085 3.405582 2.929426 4.555579 21 22 23 21 O 0.000000 22 O 2.237423 0.000000 23 O 2.237268 4.441846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.801999 -0.709996 1.406881 2 6 0 0.814151 0.713441 1.408408 3 6 0 1.356365 1.369228 0.338082 4 6 0 2.419694 0.751176 -0.499258 5 6 0 2.407826 -0.770806 -0.499208 6 6 0 1.329565 -1.372088 0.332122 7 1 0 1.219808 2.456457 0.217205 8 1 0 2.356188 1.133707 -1.552855 9 1 0 2.344949 -1.152175 -1.553202 10 1 0 1.179162 -2.457865 0.212957 11 1 0 0.224968 -1.239355 2.180752 12 1 0 0.245139 1.250525 2.182928 13 1 0 3.387906 -1.144223 -0.087198 14 1 0 3.408143 1.109203 -0.093544 15 6 0 -1.466486 1.142044 -0.249982 16 6 0 -0.298720 0.688684 -1.060317 17 6 0 -0.301046 -0.692526 -1.055324 18 6 0 -1.473815 -1.134561 -0.243834 19 1 0 0.209770 1.366534 -1.747695 20 1 0 0.195955 -1.375192 -1.747087 21 8 0 -2.154276 0.006774 0.225443 22 8 0 -1.948938 -2.215244 0.062548 23 8 0 -1.935433 2.226571 0.052299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578250 0.8562857 0.6479871 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 468.4750251108 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_RTS_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) = -0.558342828200E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 0.9988 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=2.60D-01 Max=4.11D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.11D-02 Max=4.31D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.66D-03 Max=1.45D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.48D-03 Max=1.87D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=3.06D-04 Max=2.53D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=5.63D-05 Max=4.15D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.22D-06 Max=7.41D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 70 RMS=1.53D-06 Max=1.43D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 33 RMS=2.24D-07 Max=2.28D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=3.64D-08 Max=3.70D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.26D-09 Max=6.21D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 96.78 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 -- -1.55656 -1.45692 -1.44572 -1.37191 -1.24054 Alpha occ. eigenvalues -- -1.18887 -1.18670 -0.97177 -0.89779 -0.86339 Alpha occ. eigenvalues -- -0.83454 -0.81769 -0.68335 -0.66130 -0.64518 Alpha occ. eigenvalues -- -0.64459 -0.63123 -0.59982 -0.59192 -0.57240 Alpha occ. eigenvalues -- -0.55496 -0.55011 -0.54582 -0.53147 -0.51978 Alpha occ. eigenvalues -- -0.47607 -0.47208 -0.45692 -0.45549 -0.44339 Alpha occ. eigenvalues -- -0.43340 -0.42666 -0.37676 -0.34341 Alpha virt. eigenvalues -- -0.03864 -0.01662 0.03357 0.05210 0.06440 Alpha virt. eigenvalues -- 0.06621 0.08642 0.10120 0.11608 0.11772 Alpha virt. eigenvalues -- 0.11942 0.13133 0.13784 0.13847 0.14045 Alpha virt. eigenvalues -- 0.14267 0.14708 0.15017 0.15454 0.15507 Alpha virt. eigenvalues -- 0.16333 0.16595 0.18159 0.18671 0.19391 Alpha virt. eigenvalues -- 0.19607 0.22504 0.22818 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148621 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150191 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.116127 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137018 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.136687 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118238 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 0.862303 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913180 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913376 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862270 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.848774 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848839 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 0.900388 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.900183 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677910 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.191861 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.184865 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678720 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 0.818700 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.818866 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.257758 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257561 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.257564 Mulliken charges: 1 1 C -0.148621 2 C -0.150191 3 C -0.116127 4 C -0.137018 5 C -0.136687 6 C -0.118238 7 H 0.137697 8 H 0.086820 9 H 0.086624 10 H 0.137730 11 H 0.151226 12 H 0.151161 13 H 0.099612 14 H 0.099817 15 C 0.322090 16 C -0.191861 17 C -0.184865 18 C 0.321280 19 H 0.181300 20 H 0.181134 21 O -0.257758 22 O -0.257561 23 O -0.257564 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002605 2 C 0.000970 3 C 0.021570 4 C 0.049619 5 C 0.049548 6 C 0.019492 15 C 0.322090 16 C -0.010561 17 C -0.003731 18 C 0.321280 21 O -0.257758 22 O -0.257561 23 O -0.257564 APT charges: 1 1 C -0.188284 2 C -0.198364 3 C -0.130054 4 C -0.036998 5 C -0.033504 6 C -0.147491 7 H 0.111027 8 H 0.034134 9 H 0.033662 10 H 0.112772 11 H 0.142306 12 H 0.142114 13 H 0.049333 14 H 0.049991 15 C 1.109495 16 C -0.128180 17 C -0.102608 18 C 1.103612 19 H 0.137902 20 H 0.136164 21 O -0.797230 22 O -0.699242 23 O -0.700602 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.045978 2 C -0.056250 3 C -0.019027 4 C 0.047126 5 C 0.049492 6 C -0.034720 15 C 1.109495 16 C 0.009722 17 C 0.033556 18 C 1.103612 21 O -0.797230 22 O -0.699242 23 O -0.700602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3936 Y= -0.0305 Z= -2.1787 Tot= 5.8171 N-N= 4.684750251108D+02 E-N=-8.390418543390D+02 KE=-4.712286027749D+01 Exact polarizability: 88.716 0.173 122.890 -8.835 -0.135 78.740 Approx polarizability: 58.785 0.195 116.670 -10.148 -0.199 67.154 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 --- -311.8656 -52.3160 -46.2370 -22.7548 -0.0049 -0.0025 Low frequencies --- 0.0190 32.1043 93.5620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 35.2007203 79.7454225 14.4580185 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 -- -311.8648 24.2777 90.9539 Red. masses -- 6.1172 4.0225 8.5213 Frc consts -- 0.3505 0.0014 0.0415 IR Inten -- 60.4387 1.4841 0.0501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 0.07 -0.13 -0.04 0.01 0.16 0.05 2 6 -0.01 0.05 -0.05 -0.07 -0.13 0.04 -0.07 0.16 -0.07 3 6 0.25 0.07 0.21 -0.11 -0.02 0.09 -0.07 0.11 -0.10 4 6 0.04 0.00 0.02 -0.02 0.13 0.11 0.00 0.10 0.00 5 6 0.04 0.00 0.02 0.02 0.13 -0.11 -0.01 0.10 0.02 6 6 0.26 -0.08 0.22 0.11 -0.02 -0.09 0.04 0.11 0.09 7 1 0.28 0.07 0.18 -0.22 -0.02 0.15 -0.14 0.09 -0.19 8 1 -0.11 0.00 0.03 0.08 0.28 0.16 0.09 0.09 -0.01 9 1 -0.11 0.01 0.03 -0.08 0.28 -0.16 -0.08 0.09 0.02 10 1 0.27 -0.07 0.17 0.22 -0.03 -0.15 0.11 0.09 0.18 11 1 -0.19 0.04 -0.12 0.14 -0.24 -0.07 0.06 0.19 0.10 12 1 -0.18 -0.03 -0.12 -0.14 -0.24 0.07 -0.14 0.19 -0.13 13 1 0.13 0.02 -0.15 0.07 0.10 -0.26 0.01 0.10 -0.05 14 1 0.12 -0.02 -0.15 -0.07 0.10 0.26 -0.03 0.10 0.08 15 6 -0.07 0.00 -0.02 0.04 0.01 -0.07 0.13 -0.10 0.06 16 6 -0.22 -0.06 -0.22 0.03 -0.09 -0.04 0.02 -0.18 -0.05 17 6 -0.22 0.06 -0.22 -0.03 -0.09 0.04 -0.03 -0.18 0.01 18 6 -0.07 0.00 -0.02 -0.04 0.01 0.07 -0.11 -0.10 -0.06 19 1 0.14 0.07 0.18 0.08 -0.15 -0.06 0.02 -0.24 -0.11 20 1 0.14 -0.08 0.18 -0.08 -0.15 0.06 -0.03 -0.24 0.07 21 8 -0.03 0.00 0.05 0.00 0.06 0.00 0.02 -0.05 0.01 22 8 0.00 -0.01 0.02 -0.09 0.05 0.14 -0.30 -0.06 -0.21 23 8 0.00 0.01 0.02 0.09 0.05 -0.14 0.34 -0.06 0.24 4 5 6 A A A Frequencies -- 96.9566 165.0766 176.5286 Red. masses -- 7.3667 15.6944 2.0324 Frc consts -- 0.0408 0.2520 0.0373 IR Inten -- 3.8049 0.9002 0.4397 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.02 0.09 -0.02 0.00 0.01 0.00 0.06 0.01 2 6 0.25 0.01 0.08 -0.02 0.00 0.01 0.00 0.06 -0.02 3 6 0.14 0.01 0.02 -0.02 0.00 0.01 0.07 0.03 0.01 4 6 0.08 0.01 -0.06 -0.03 0.00 0.00 0.13 -0.01 0.12 5 6 0.08 0.01 -0.06 -0.02 0.00 0.01 -0.12 -0.01 -0.12 6 6 0.14 0.01 0.04 -0.01 0.00 0.01 -0.07 0.04 -0.01 7 1 0.12 0.01 0.02 -0.01 0.00 0.02 0.10 0.03 -0.03 8 1 0.01 0.01 -0.06 -0.04 -0.01 0.00 0.40 0.16 0.17 9 1 -0.02 0.01 -0.06 -0.02 -0.01 0.01 -0.38 0.17 -0.17 10 1 0.15 0.01 0.06 -0.01 -0.01 0.01 -0.09 0.03 0.03 11 1 0.36 0.02 0.17 -0.03 0.00 0.01 0.03 0.08 0.04 12 1 0.34 0.02 0.14 -0.02 -0.01 0.01 -0.04 0.08 -0.06 13 1 0.11 0.01 -0.15 -0.02 0.01 0.01 -0.10 -0.24 -0.38 14 1 0.11 0.01 -0.13 -0.02 0.01 -0.01 0.11 -0.24 0.39 15 6 -0.11 -0.01 0.00 0.07 0.00 0.08 0.00 -0.02 0.01 16 6 0.02 -0.02 0.19 0.00 0.00 -0.02 0.02 -0.01 0.02 17 6 0.01 -0.02 0.20 0.00 0.00 -0.02 -0.02 -0.01 -0.02 18 6 -0.14 -0.01 -0.01 0.07 0.00 0.08 0.00 -0.02 0.00 19 1 0.04 -0.03 0.19 -0.04 0.00 -0.05 0.06 -0.01 0.06 20 1 0.03 -0.02 0.21 -0.03 0.00 -0.04 -0.06 -0.01 -0.06 21 8 -0.20 0.00 -0.12 0.44 0.00 0.62 0.00 -0.03 0.00 22 8 -0.25 0.00 -0.16 -0.23 0.01 -0.37 0.03 -0.03 0.02 23 8 -0.18 -0.01 -0.12 -0.23 -0.01 -0.37 -0.04 -0.03 -0.02 7 8 9 A A A Frequencies -- 195.7145 258.2063 330.2468 Red. masses -- 3.9494 3.3024 3.1037 Frc consts -- 0.0891 0.1297 0.1994 IR Inten -- 8.3193 0.4107 2.5890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.18 -0.13 0.03 -0.10 0.14 0.00 0.06 2 6 -0.12 -0.01 -0.18 0.13 0.03 0.09 0.15 0.00 0.06 3 6 0.06 -0.01 -0.11 0.16 0.08 0.14 -0.07 -0.03 -0.07 4 6 0.20 0.00 0.07 0.00 0.07 -0.04 0.08 0.00 0.11 5 6 0.21 0.00 0.08 0.00 0.07 0.04 0.08 0.00 0.11 6 6 0.07 0.00 -0.11 -0.15 0.08 -0.14 -0.07 0.03 -0.07 7 1 0.09 0.00 -0.12 0.24 0.10 0.25 -0.24 -0.07 -0.20 8 1 0.33 -0.02 0.05 -0.21 0.02 -0.04 0.30 0.01 0.10 9 1 0.37 -0.01 0.07 0.21 0.02 0.04 0.30 -0.01 0.10 10 1 0.11 0.00 -0.12 -0.22 0.10 -0.24 -0.23 0.07 -0.20 11 1 -0.25 -0.01 -0.29 -0.28 0.03 -0.21 0.23 0.00 0.13 12 1 -0.25 0.00 -0.29 0.27 0.03 0.20 0.24 0.00 0.13 13 1 0.14 0.00 0.25 -0.08 0.09 0.27 -0.01 0.00 0.34 14 1 0.13 0.02 0.21 0.09 0.09 -0.26 -0.01 0.00 0.34 15 6 -0.04 0.00 0.06 0.04 -0.05 0.00 -0.04 0.00 -0.05 16 6 -0.01 0.01 0.09 0.04 -0.07 0.03 -0.10 0.00 -0.14 17 6 0.00 -0.01 0.09 -0.04 -0.07 -0.03 -0.10 0.00 -0.14 18 6 -0.04 0.00 0.06 -0.04 -0.05 0.00 -0.04 0.00 -0.05 19 1 -0.03 -0.02 0.05 0.10 -0.05 0.10 -0.07 -0.01 -0.13 20 1 -0.02 0.02 0.05 -0.10 -0.05 -0.10 -0.07 0.01 -0.13 21 8 -0.04 0.00 0.04 0.00 -0.03 0.00 0.02 0.00 0.03 22 8 -0.08 0.01 0.04 -0.04 -0.04 0.07 -0.03 0.02 0.04 23 8 -0.08 -0.01 0.04 0.04 -0.04 -0.06 -0.03 -0.02 0.05 10 11 12 A A A Frequencies -- 388.4739 452.9970 494.8078 Red. masses -- 11.3179 3.8827 2.6573 Frc consts -- 1.0063 0.4694 0.3833 IR Inten -- 19.6166 0.7943 0.0646 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 0.13 -0.02 0.09 -0.12 0.03 -0.08 2 6 -0.04 0.00 0.01 -0.13 -0.01 -0.09 0.12 0.03 0.08 3 6 0.04 0.01 0.06 0.02 0.01 0.00 -0.13 -0.02 -0.09 4 6 -0.04 0.00 -0.04 0.00 0.01 -0.04 -0.04 -0.01 0.01 5 6 -0.04 0.00 -0.04 0.00 0.01 0.04 0.04 -0.01 -0.01 6 6 0.04 -0.01 0.06 -0.03 0.01 0.00 0.13 -0.02 0.09 7 1 0.13 0.03 0.13 0.03 0.01 0.01 -0.17 -0.03 -0.13 8 1 -0.14 0.00 -0.04 -0.10 -0.04 -0.05 0.15 0.01 0.01 9 1 -0.15 0.01 -0.04 0.11 -0.04 0.06 -0.15 0.01 -0.01 10 1 0.12 -0.03 0.13 -0.04 0.01 -0.02 0.15 -0.03 0.12 11 1 -0.06 0.00 0.00 0.40 -0.04 0.27 -0.45 0.08 -0.29 12 1 -0.06 0.00 -0.01 -0.39 -0.03 -0.27 0.44 0.07 0.28 13 1 0.01 0.00 -0.16 -0.04 0.05 0.17 0.13 0.01 -0.22 14 1 0.01 0.00 -0.16 0.04 0.05 -0.17 -0.13 0.01 0.23 15 6 0.14 0.01 -0.11 0.08 -0.03 0.18 0.04 -0.02 0.11 16 6 0.17 0.02 -0.10 0.11 0.02 0.19 0.05 0.01 0.10 17 6 0.17 -0.02 -0.10 -0.11 0.02 -0.19 -0.05 0.01 -0.09 18 6 0.14 -0.01 -0.11 -0.08 -0.03 -0.18 -0.03 -0.02 -0.10 19 1 0.19 -0.01 -0.12 0.10 0.12 0.28 0.00 0.05 0.08 20 1 0.19 0.01 -0.12 -0.09 0.11 -0.27 0.01 0.05 -0.07 21 8 0.24 0.00 -0.16 0.00 -0.03 0.00 0.00 -0.02 0.00 22 8 -0.33 0.29 0.23 -0.01 0.02 0.09 0.00 0.01 0.04 23 8 -0.33 -0.28 0.23 0.01 0.02 -0.10 0.00 0.01 -0.04 13 14 15 A A A Frequencies -- 540.7598 574.2716 597.1611 Red. masses -- 6.6442 5.3423 5.3115 Frc consts -- 1.1447 1.0380 1.1160 IR Inten -- 10.7165 0.4399 0.9069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 0.15 0.18 -0.15 0.12 -0.02 -0.17 2 6 0.03 -0.03 -0.03 -0.14 0.18 0.14 0.12 0.02 -0.17 3 6 -0.01 -0.01 -0.04 -0.07 0.07 0.14 -0.03 0.33 -0.01 4 6 0.02 0.05 -0.04 -0.18 -0.21 0.12 -0.15 0.03 0.11 5 6 -0.02 0.05 0.04 0.17 -0.21 -0.12 -0.15 -0.03 0.11 6 6 0.00 -0.02 0.04 0.07 0.07 -0.14 -0.04 -0.33 -0.01 7 1 -0.06 -0.02 -0.02 0.13 0.07 -0.03 0.00 0.33 0.05 8 1 0.04 0.02 -0.05 -0.30 -0.18 0.13 0.10 -0.03 0.08 9 1 -0.04 0.02 0.06 0.29 -0.18 -0.13 0.09 0.03 0.08 10 1 0.06 -0.02 0.02 -0.12 0.07 0.03 -0.01 -0.33 0.04 11 1 -0.05 0.00 0.03 0.21 0.02 -0.19 0.18 0.19 0.02 12 1 0.05 0.00 -0.03 -0.21 0.03 0.19 0.18 -0.20 0.03 13 1 -0.02 0.08 0.06 0.17 -0.16 -0.06 -0.14 0.13 0.26 14 1 0.01 0.07 -0.05 -0.17 -0.15 0.06 -0.14 -0.13 0.26 15 6 0.24 0.14 -0.04 0.05 0.02 0.00 0.04 0.00 0.04 16 6 0.18 -0.14 -0.01 0.03 -0.03 0.00 0.02 -0.01 0.02 17 6 -0.19 -0.14 0.01 -0.03 -0.03 0.00 0.02 0.01 0.03 18 6 -0.24 0.15 0.04 -0.05 0.02 0.00 0.04 0.00 0.05 19 1 0.33 -0.36 -0.12 0.06 -0.05 0.01 0.06 0.00 0.06 20 1 -0.33 -0.36 0.13 -0.07 -0.05 -0.01 0.06 0.00 0.06 21 8 0.00 0.21 0.00 0.00 0.03 0.00 -0.01 0.00 -0.03 22 8 0.21 -0.09 -0.10 0.03 -0.02 -0.01 -0.01 0.01 -0.01 23 8 -0.21 -0.09 0.10 -0.03 -0.02 0.01 -0.01 -0.01 -0.01 16 17 18 A A A Frequencies -- 674.2274 697.8280 754.3888 Red. masses -- 7.0334 11.6167 5.6021 Frc consts -- 1.8838 3.3330 1.8784 IR Inten -- 5.7043 0.9523 6.9455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.01 3 6 0.00 -0.05 0.01 -0.01 0.00 -0.01 0.04 0.00 0.03 4 6 0.02 0.00 0.01 0.00 0.00 0.00 0.02 0.00 0.02 5 6 0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 6 6 0.00 0.05 0.01 -0.01 0.00 -0.01 -0.04 0.00 -0.03 7 1 -0.13 -0.08 -0.12 -0.03 -0.01 -0.01 0.01 -0.01 -0.01 8 1 -0.04 0.00 0.01 0.01 0.01 0.00 -0.05 0.04 0.04 9 1 -0.03 0.00 0.01 0.01 -0.01 0.00 0.06 0.04 -0.03 10 1 -0.13 0.08 -0.13 -0.03 0.01 -0.01 0.08 -0.03 0.07 11 1 -0.04 -0.02 -0.01 0.01 -0.01 0.00 0.04 -0.01 0.02 12 1 -0.04 0.02 -0.01 0.01 0.00 0.00 0.02 0.00 0.02 13 1 0.01 -0.03 -0.01 -0.01 0.00 0.02 -0.05 -0.03 0.03 14 1 0.02 0.03 -0.02 -0.01 0.00 0.02 0.05 -0.03 -0.02 15 6 0.26 -0.01 0.36 -0.03 -0.38 -0.01 0.11 0.04 0.30 16 6 -0.08 -0.02 -0.12 0.11 -0.03 -0.05 -0.22 -0.13 -0.15 17 6 -0.08 0.02 -0.12 0.11 0.03 -0.06 0.22 -0.13 0.15 18 6 0.26 0.01 0.36 -0.03 0.38 -0.01 -0.11 0.04 -0.30 19 1 -0.35 0.03 -0.28 -0.04 0.28 0.15 -0.43 -0.16 -0.31 20 1 -0.34 -0.03 -0.26 -0.05 -0.28 0.15 0.39 -0.15 0.27 21 8 -0.12 0.00 -0.19 -0.33 0.00 0.24 0.00 0.01 0.00 22 8 -0.06 0.03 -0.09 0.12 0.37 -0.07 0.07 0.08 0.04 23 8 -0.06 -0.03 -0.09 0.12 -0.37 -0.07 -0.07 0.07 -0.04 19 20 21 A A A Frequencies -- 767.5867 770.9289 821.7200 Red. masses -- 7.1619 1.1382 1.2272 Frc consts -- 2.4862 0.3985 0.4882 IR Inten -- 3.5843 71.9284 20.8481 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.05 0.00 -0.01 -0.03 0.01 -0.02 2 6 0.00 -0.02 -0.01 -0.05 -0.01 -0.01 -0.03 -0.01 -0.03 3 6 -0.01 0.01 -0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.02 4 6 0.00 0.00 0.01 -0.02 -0.01 -0.04 0.05 -0.01 0.07 5 6 0.01 0.00 0.01 -0.01 0.01 -0.04 0.05 0.00 0.07 6 6 0.01 0.00 0.01 0.00 0.03 0.00 -0.02 -0.01 -0.02 7 1 0.03 0.02 0.04 0.36 0.05 0.27 0.18 0.05 0.11 8 1 -0.01 -0.02 0.00 0.25 0.14 0.01 -0.28 -0.24 -0.02 9 1 -0.06 0.02 0.00 0.23 -0.14 0.01 -0.28 0.24 -0.02 10 1 -0.12 0.03 -0.11 0.33 -0.05 0.24 0.16 -0.05 0.09 11 1 -0.04 -0.01 -0.02 0.32 -0.07 0.21 0.30 -0.02 0.19 12 1 -0.05 -0.03 -0.04 0.33 0.06 0.21 0.30 0.02 0.19 13 1 0.03 -0.02 -0.07 -0.06 0.12 0.23 0.08 -0.23 -0.27 14 1 -0.01 0.01 0.00 -0.08 -0.12 0.24 0.07 0.23 -0.26 15 6 0.26 -0.07 0.03 0.01 0.00 0.01 -0.01 0.00 -0.01 16 6 0.06 0.31 -0.22 0.00 0.01 -0.02 0.00 0.01 0.00 17 6 -0.05 0.31 0.22 -0.01 0.01 -0.01 0.00 -0.01 -0.01 18 6 -0.26 -0.07 -0.03 0.00 0.00 0.02 -0.01 0.00 -0.01 19 1 -0.10 0.32 -0.32 0.01 0.02 0.01 -0.16 -0.01 -0.15 20 1 0.09 0.33 0.30 0.00 -0.01 0.01 -0.17 0.02 -0.16 21 8 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 22 8 -0.06 -0.17 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.06 -0.18 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 859.4817 918.5547 972.1567 Red. masses -- 1.3987 1.1076 2.4534 Frc consts -- 0.6088 0.5506 1.3661 IR Inten -- 3.6058 13.1111 4.2763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.08 0.05 0.01 0.03 0.18 0.06 -0.03 2 6 0.01 0.04 0.08 0.05 -0.01 0.03 -0.18 0.07 0.03 3 6 0.03 -0.06 0.03 0.00 0.00 -0.01 -0.01 -0.13 -0.01 4 6 0.06 0.02 0.02 -0.01 0.00 0.00 0.08 0.05 -0.04 5 6 -0.06 0.02 -0.02 -0.01 0.00 0.00 -0.08 0.05 0.04 6 6 -0.03 -0.06 -0.03 0.00 -0.01 0.00 0.00 -0.13 0.01 7 1 -0.44 -0.16 -0.38 0.25 0.06 0.22 0.25 -0.08 0.08 8 1 -0.13 0.02 0.02 0.02 0.04 0.02 0.03 0.08 -0.02 9 1 0.14 0.02 -0.02 0.02 -0.04 0.02 -0.03 0.09 0.02 10 1 0.45 -0.17 0.39 0.26 -0.07 0.23 -0.26 -0.08 -0.08 11 1 0.18 0.01 0.05 -0.28 0.05 -0.19 -0.38 0.12 -0.39 12 1 -0.14 0.01 -0.02 -0.29 -0.04 -0.19 0.39 0.11 0.40 13 1 -0.14 0.01 0.20 -0.01 0.06 0.06 -0.09 0.09 0.11 14 1 0.14 0.01 -0.20 -0.01 -0.05 0.05 0.10 0.09 -0.12 15 6 0.00 0.00 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.00 16 6 0.01 0.02 0.01 0.01 0.02 0.01 0.00 0.00 -0.01 17 6 -0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 18 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 19 1 -0.01 0.02 -0.01 -0.35 -0.09 -0.37 -0.01 -0.01 -0.02 20 1 0.01 0.02 0.01 -0.33 0.08 -0.34 0.01 0.00 0.02 21 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 983.3361 983.9635 1005.9452 Red. masses -- 1.3452 1.7074 1.2972 Frc consts -- 0.7664 0.9739 0.7734 IR Inten -- 10.3825 1.6688 0.3734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 -0.07 0.05 -0.11 0.01 0.01 -0.01 2 6 -0.06 -0.01 -0.04 0.04 0.05 0.10 -0.02 0.01 0.01 3 6 0.07 0.06 0.06 0.00 -0.08 -0.01 0.02 -0.01 0.02 4 6 0.01 0.01 -0.01 0.00 0.04 -0.06 -0.02 0.01 -0.05 5 6 0.01 -0.03 -0.04 0.01 0.02 0.04 0.02 0.00 0.04 6 6 0.06 -0.01 0.05 0.04 -0.10 0.04 -0.01 -0.02 -0.01 7 1 -0.37 -0.03 -0.25 0.21 -0.04 0.13 -0.13 -0.04 -0.07 8 1 0.00 0.16 0.05 0.15 0.12 -0.03 0.17 -0.01 -0.06 9 1 0.08 -0.19 0.02 -0.12 0.02 0.05 -0.16 -0.05 0.07 10 1 -0.24 0.06 -0.17 -0.41 0.00 -0.27 0.08 -0.03 0.04 11 1 0.08 -0.03 0.10 0.48 0.02 0.28 0.01 0.01 0.00 12 1 0.29 0.00 0.21 -0.37 0.04 -0.18 0.01 0.01 0.02 13 1 0.04 0.14 0.05 0.10 0.14 -0.10 0.09 0.06 -0.10 14 1 0.08 -0.19 -0.01 -0.06 0.04 0.11 -0.08 0.02 0.10 15 6 -0.02 0.00 -0.03 -0.01 0.00 0.00 0.03 0.00 0.00 16 6 0.02 0.00 0.03 0.01 0.00 0.01 -0.08 -0.01 -0.05 17 6 0.01 0.00 0.02 0.00 0.00 0.01 0.08 -0.01 0.05 18 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 -0.03 0.00 0.00 19 1 -0.28 -0.17 -0.37 -0.12 -0.08 -0.16 0.35 0.16 0.45 20 1 -0.22 0.15 -0.29 -0.03 0.03 -0.04 -0.42 0.19 -0.52 21 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 22 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1056.9438 1060.2343 1074.7235 Red. masses -- 2.3047 1.9929 1.7928 Frc consts -- 1.5169 1.3199 1.2200 IR Inten -- 2.6376 10.1930 3.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.03 0.00 0.02 -0.04 0.00 0.01 2 6 -0.01 -0.03 0.02 0.03 0.00 -0.02 0.04 0.00 -0.01 3 6 -0.08 0.07 0.02 -0.03 -0.04 -0.05 -0.07 -0.01 -0.05 4 6 0.12 0.15 -0.07 0.01 0.00 0.10 0.04 0.00 0.10 5 6 0.11 -0.15 -0.09 -0.02 0.02 -0.09 -0.04 0.00 -0.10 6 6 -0.07 -0.07 0.03 0.04 -0.03 0.04 0.07 -0.01 0.05 7 1 -0.25 0.10 0.46 0.19 0.00 0.03 0.16 0.04 0.10 8 1 0.06 0.20 -0.04 -0.31 0.09 0.13 -0.28 -0.01 0.09 9 1 0.12 -0.18 -0.06 0.30 0.11 -0.12 0.28 -0.02 -0.09 10 1 -0.28 -0.09 0.45 -0.15 0.02 -0.10 -0.16 0.04 -0.11 11 1 -0.08 0.19 0.10 -0.03 0.12 0.10 0.01 0.04 0.07 12 1 -0.08 -0.16 0.08 0.05 0.15 -0.11 -0.01 0.05 -0.07 13 1 0.06 -0.19 -0.07 -0.08 0.07 0.14 -0.15 0.04 0.26 14 1 0.09 0.20 -0.10 0.07 0.03 -0.13 0.15 0.03 -0.26 15 6 0.00 0.01 0.01 0.03 -0.02 -0.04 -0.01 0.02 0.03 16 6 0.01 0.00 -0.03 -0.07 -0.03 0.05 0.02 0.01 -0.07 17 6 0.02 -0.01 -0.04 0.07 -0.03 -0.05 -0.03 0.01 0.08 18 6 -0.01 -0.01 0.02 -0.03 -0.02 0.04 0.01 0.02 -0.03 19 1 0.01 0.11 0.07 -0.27 0.32 0.25 0.45 -0.14 0.11 20 1 0.05 -0.06 0.03 0.27 0.34 -0.27 -0.47 -0.12 -0.12 21 8 -0.02 0.01 0.01 0.00 0.15 0.00 0.00 -0.10 0.00 22 8 -0.01 -0.02 0.00 -0.01 -0.05 0.00 0.01 0.04 0.00 23 8 -0.01 0.01 0.00 0.01 -0.05 0.00 -0.01 0.03 0.00 31 32 33 A A A Frequencies -- 1089.2883 1097.6190 1099.5767 Red. masses -- 2.6178 1.6878 1.5463 Frc consts -- 1.8301 1.1980 1.1015 IR Inten -- 4.8755 9.9758 10.5779 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 -0.05 0.00 -0.01 0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 0.05 0.00 0.01 0.01 3 6 0.02 -0.01 0.00 -0.08 0.08 -0.02 0.00 0.00 0.00 4 6 -0.02 -0.02 0.02 0.10 -0.01 -0.04 -0.01 -0.01 0.00 5 6 -0.02 0.03 0.01 -0.10 -0.01 0.04 -0.01 0.01 0.00 6 6 0.03 0.00 0.00 0.08 0.08 0.02 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.11 0.01 0.10 0.14 0.04 0.00 -0.02 8 1 -0.06 0.05 0.05 0.14 -0.26 -0.13 0.03 -0.06 -0.03 9 1 -0.04 -0.03 0.04 -0.14 -0.26 0.13 0.03 0.07 -0.03 10 1 -0.03 0.02 -0.11 -0.01 0.10 -0.14 0.05 -0.01 -0.02 11 1 0.02 -0.01 0.00 0.15 -0.37 -0.20 -0.01 -0.01 0.00 12 1 0.03 0.03 -0.01 -0.16 -0.37 0.20 -0.01 0.01 -0.01 13 1 0.04 0.15 0.00 -0.21 -0.19 0.19 -0.01 -0.04 -0.02 14 1 0.03 -0.14 0.00 0.21 -0.21 -0.19 -0.01 0.04 -0.03 15 6 -0.05 0.04 0.02 0.00 -0.01 0.00 0.01 0.03 0.01 16 6 0.18 0.02 -0.12 -0.02 -0.01 0.00 0.07 -0.01 -0.06 17 6 0.18 -0.02 -0.11 0.03 -0.01 -0.01 0.07 0.01 -0.05 18 6 -0.05 -0.03 0.02 0.00 -0.01 0.00 0.01 -0.03 0.01 19 1 -0.24 0.55 0.09 -0.06 0.08 0.05 0.43 -0.48 -0.25 20 1 -0.27 -0.57 0.10 0.05 0.07 -0.06 0.42 0.47 -0.25 21 8 -0.08 0.00 0.06 0.00 0.04 0.00 -0.12 0.00 0.08 22 8 -0.04 -0.09 0.03 0.00 -0.02 0.00 -0.02 -0.03 0.01 23 8 -0.04 0.10 0.03 0.00 -0.01 0.00 -0.02 0.04 0.01 34 35 36 A A A Frequencies -- 1168.5752 1173.4945 1183.9150 Red. masses -- 1.3634 1.1413 1.3163 Frc consts -- 1.0970 0.9260 1.0870 IR Inten -- 5.9431 0.6112 1.9038 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.06 0.00 0.00 0.00 -0.02 -0.05 0.05 2 6 0.03 -0.06 -0.06 0.00 0.01 0.00 -0.02 0.05 0.05 3 6 -0.01 -0.06 -0.02 -0.02 0.00 -0.01 -0.06 0.05 -0.02 4 6 -0.02 0.00 0.05 -0.04 0.00 -0.06 0.05 -0.01 -0.01 5 6 -0.01 0.00 0.06 0.04 0.00 0.06 0.05 0.01 -0.01 6 6 0.00 0.06 -0.02 0.02 -0.01 0.01 -0.06 -0.05 -0.02 7 1 -0.13 -0.05 0.27 -0.07 0.00 0.09 0.32 0.07 -0.32 8 1 -0.25 0.33 0.19 -0.05 0.41 0.09 -0.05 0.21 0.07 9 1 -0.25 -0.29 0.18 0.07 0.43 -0.11 -0.06 -0.22 0.07 10 1 -0.13 0.05 0.27 0.08 0.00 -0.10 0.32 -0.07 -0.32 11 1 0.06 0.07 -0.04 -0.01 0.04 0.02 -0.11 0.22 0.17 12 1 0.06 -0.06 -0.04 0.01 0.05 -0.02 -0.11 -0.21 0.16 13 1 0.19 0.32 -0.13 -0.17 -0.51 0.09 0.20 0.25 -0.18 14 1 0.19 -0.36 -0.14 0.15 -0.49 -0.08 0.19 -0.25 -0.18 15 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 -0.06 0.03 0.03 0.01 0.02 0.05 0.00 0.04 20 1 0.12 0.06 0.03 -0.04 0.01 -0.03 0.06 -0.01 0.05 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 37 38 39 A A A Frequencies -- 1197.8867 1200.5292 1213.9414 Red. masses -- 1.1865 4.0317 1.0636 Frc consts -- 1.0031 3.4236 0.9235 IR Inten -- 0.3925 229.0821 10.2325 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.00 0.00 0.00 0.01 0.01 0.00 2 6 0.01 -0.05 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 3 6 0.02 -0.04 0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 4 6 -0.01 -0.04 -0.01 0.00 0.00 0.01 0.02 -0.01 0.01 5 6 -0.01 0.04 -0.01 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 6 6 0.02 0.04 0.02 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 7 1 -0.03 -0.06 -0.01 -0.13 0.00 0.16 -0.34 0.00 0.46 8 1 0.03 -0.11 -0.04 0.02 -0.04 -0.01 0.04 -0.19 -0.06 9 1 0.03 0.10 -0.03 -0.03 -0.06 0.02 -0.05 -0.20 0.06 10 1 -0.02 0.06 -0.01 0.13 -0.01 -0.16 0.34 -0.01 -0.46 11 1 -0.10 0.61 0.27 -0.04 0.13 0.05 -0.06 0.31 0.14 12 1 -0.11 -0.60 0.26 0.05 0.19 -0.08 0.07 0.31 -0.14 13 1 -0.09 -0.09 0.09 0.00 0.02 0.02 -0.03 -0.03 0.01 14 1 -0.09 0.09 0.09 0.01 0.01 -0.03 0.02 -0.03 0.00 15 6 0.00 0.00 0.00 -0.15 -0.17 0.12 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.03 0.06 -0.04 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 -0.02 0.06 0.04 0.00 -0.01 0.00 18 6 0.00 0.00 0.00 0.15 -0.17 -0.12 -0.01 0.02 0.01 19 1 -0.02 0.00 -0.02 0.37 -0.37 -0.19 -0.07 0.04 0.00 20 1 -0.03 0.00 -0.02 -0.36 -0.35 0.18 0.07 0.04 0.01 21 8 0.00 0.00 0.00 0.00 0.30 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 -0.04 -0.01 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 1248.9723 1300.2435 1339.3074 Red. masses -- 1.0992 2.6641 1.3104 Frc consts -- 1.0102 2.6537 1.3849 IR Inten -- 1.1667 1.8449 0.0017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.06 -0.04 2 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.01 -0.06 0.03 3 6 0.01 -0.02 0.01 -0.01 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 5 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.01 0.04 0.00 6 6 0.01 0.02 0.01 0.01 0.00 0.00 0.05 0.02 -0.06 7 1 0.15 -0.02 -0.18 0.03 0.01 0.01 0.24 0.01 -0.31 8 1 -0.26 0.39 0.15 0.02 0.00 0.00 0.14 -0.22 -0.10 9 1 -0.26 -0.38 0.15 -0.02 0.00 0.00 -0.14 -0.22 0.10 10 1 0.15 0.02 -0.18 -0.03 0.01 -0.01 -0.23 0.02 0.31 11 1 0.02 -0.01 -0.03 -0.01 0.04 0.02 -0.08 0.39 0.20 12 1 0.02 0.00 -0.02 0.01 0.04 -0.02 0.09 0.39 -0.20 13 1 -0.20 -0.36 0.17 -0.03 -0.01 0.05 -0.11 -0.21 0.07 14 1 -0.19 0.36 0.18 0.03 -0.01 -0.05 0.11 -0.21 -0.07 15 6 0.00 0.00 0.00 0.07 0.04 -0.05 0.00 0.00 0.00 16 6 0.01 -0.01 0.00 -0.18 0.08 0.15 0.01 0.00 0.00 17 6 0.01 0.01 0.00 0.18 0.08 -0.15 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.07 0.04 0.05 0.00 0.00 0.00 19 1 0.01 -0.01 0.00 0.25 -0.57 -0.18 -0.03 0.02 0.00 20 1 0.01 0.01 0.00 -0.26 -0.56 0.19 0.03 0.02 0.00 21 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.04 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.04 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1386.9045 1392.1467 1404.9451 Red. masses -- 7.8664 1.1126 1.1770 Frc consts -- 8.9149 1.2704 1.3688 IR Inten -- 167.3502 2.7927 13.0616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 3 6 0.01 0.01 -0.01 -0.01 0.02 0.01 0.01 -0.02 0.00 4 6 0.02 0.00 -0.01 -0.03 -0.05 0.02 -0.06 0.02 0.04 5 6 0.02 0.00 -0.01 0.03 -0.05 -0.02 -0.06 -0.01 0.04 6 6 0.01 -0.01 -0.01 0.01 0.02 -0.01 0.01 0.02 0.00 7 1 -0.03 0.01 0.01 -0.02 0.01 0.01 0.05 -0.02 -0.06 8 1 -0.13 -0.07 -0.02 0.45 0.23 0.07 0.46 0.18 0.05 9 1 -0.12 0.07 -0.02 -0.43 0.23 -0.08 0.47 -0.20 0.05 10 1 -0.03 -0.01 0.01 0.02 0.01 -0.01 0.05 0.02 -0.06 11 1 0.00 -0.01 0.01 -0.01 0.04 0.02 0.01 0.01 -0.02 12 1 0.00 0.01 0.01 0.01 0.04 -0.02 0.01 -0.01 -0.01 13 1 -0.02 0.08 0.13 -0.06 0.25 0.41 0.07 -0.23 -0.42 14 1 -0.02 -0.08 0.13 0.06 0.25 -0.42 0.07 0.23 -0.41 15 6 0.33 0.21 -0.24 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 -0.11 0.03 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 -0.11 -0.02 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.34 -0.22 -0.24 0.00 0.00 0.00 0.01 -0.01 -0.01 19 1 -0.24 0.26 0.19 -0.04 0.03 -0.01 -0.04 0.03 0.00 20 1 -0.24 -0.26 0.19 0.04 0.02 0.01 -0.04 -0.03 0.00 21 8 -0.27 0.00 0.19 0.00 0.00 0.00 -0.01 0.00 0.01 22 8 -0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.5234 1446.4786 1513.7504 Red. masses -- 2.9302 2.3463 4.4274 Frc consts -- 3.4592 2.8924 5.9773 IR Inten -- 0.1412 2.6275 7.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 -0.01 0.05 0.04 0.03 0.31 -0.04 2 6 0.00 -0.04 -0.01 0.02 0.05 -0.04 0.02 -0.31 -0.04 3 6 0.02 -0.07 0.00 0.07 -0.08 -0.05 -0.11 0.05 0.16 4 6 -0.06 0.27 0.04 -0.14 0.11 0.11 0.06 -0.05 -0.06 5 6 -0.07 -0.27 0.04 0.14 0.11 -0.11 0.06 0.05 -0.06 6 6 0.03 0.07 0.00 -0.07 -0.08 0.05 -0.11 -0.04 0.16 7 1 0.26 -0.06 -0.25 -0.01 -0.07 0.05 0.22 0.00 -0.37 8 1 -0.02 -0.36 -0.16 0.25 -0.36 -0.10 0.02 -0.07 -0.05 9 1 0.00 0.37 -0.16 -0.26 -0.36 0.10 0.02 0.08 -0.05 10 1 0.26 0.06 -0.25 0.02 -0.07 -0.06 0.21 0.00 -0.37 11 1 0.01 0.08 0.02 0.04 -0.24 -0.12 0.13 -0.20 -0.29 12 1 0.01 -0.07 0.02 -0.04 -0.24 0.12 0.14 0.20 -0.29 13 1 0.11 0.30 0.08 -0.16 -0.30 0.19 0.01 0.05 0.04 14 1 0.10 -0.30 0.08 0.16 -0.31 -0.19 0.01 -0.05 0.04 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.07 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.07 0.02 0.00 20 1 0.02 0.01 0.00 0.01 0.00 0.00 0.07 -0.02 0.01 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 49 50 51 A A A Frequencies -- 1599.5874 1728.9371 1772.2988 Red. masses -- 7.0965 9.3174 8.8176 Frc consts -- 10.6982 16.4098 16.3182 IR Inten -- 104.6361 15.0760 12.2161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.11 -0.12 0.32 0.24 -0.16 0.19 0.30 2 6 -0.06 -0.06 0.11 -0.11 -0.31 0.22 0.17 0.20 -0.31 3 6 0.16 0.06 -0.13 0.19 0.14 -0.26 -0.23 -0.15 0.35 4 6 -0.04 0.01 0.03 -0.04 0.00 0.03 0.06 -0.01 -0.05 5 6 -0.04 -0.01 0.03 -0.04 0.00 0.03 -0.06 -0.01 0.05 6 6 0.16 -0.07 -0.14 0.20 -0.15 -0.27 0.22 -0.14 -0.33 7 1 -0.10 0.06 0.02 -0.02 0.14 -0.02 0.09 -0.17 -0.06 8 1 -0.09 0.08 0.04 -0.12 0.10 0.04 0.13 -0.05 -0.03 9 1 -0.09 -0.08 0.04 -0.13 -0.10 0.04 -0.12 -0.04 0.03 10 1 -0.11 -0.06 0.01 -0.02 -0.14 -0.02 -0.09 -0.16 0.06 11 1 -0.08 0.06 0.10 -0.09 0.02 0.08 -0.05 -0.28 0.03 12 1 -0.08 -0.06 0.10 -0.09 -0.03 0.08 0.05 -0.28 -0.03 13 1 -0.08 -0.09 0.07 -0.07 -0.09 0.06 -0.02 -0.02 0.04 14 1 -0.07 0.09 0.07 -0.06 0.09 0.06 0.03 -0.02 -0.05 15 6 -0.01 -0.03 0.02 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.05 0.45 -0.03 -0.01 -0.29 -0.02 0.01 0.01 0.01 17 6 -0.06 -0.45 -0.02 -0.01 0.29 -0.03 -0.01 0.00 -0.01 18 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.36 0.11 -0.08 -0.07 -0.08 0.18 -0.03 0.00 -0.03 20 1 0.37 -0.12 -0.07 -0.06 0.08 0.18 0.04 -0.01 0.03 21 8 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 22 8 0.01 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2102.0454 2181.0210 2980.8457 Red. masses -- 13.1674 12.8576 1.0857 Frc consts -- 34.2796 36.0354 5.6836 IR Inten -- 642.3838 139.0851 0.6672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.38 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.50 0.19 -0.19 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.18 0.19 15 6 -0.26 0.49 0.17 -0.23 0.53 0.15 0.00 0.00 0.00 16 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.05 -0.02 -0.04 0.00 0.00 0.00 18 6 0.27 0.49 -0.18 -0.23 -0.53 0.15 0.00 0.00 0.00 19 1 -0.01 0.02 0.03 0.03 0.07 -0.03 0.00 0.00 0.00 20 1 0.01 0.02 -0.03 0.02 -0.07 -0.03 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 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 0.14 -0.32 -0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.5147 3076.0247 3076.7355 Red. masses -- 1.0920 1.0494 1.0521 Frc consts -- 5.8043 5.8501 5.8678 IR Inten -- 9.6507 5.3758 1.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 0.00 -0.05 0.03 0.02 -0.04 -0.02 -0.02 0.02 5 6 -0.04 0.00 -0.05 0.02 -0.01 -0.03 0.03 -0.03 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.14 0.35 0.05 -0.23 0.65 -0.04 0.14 -0.42 9 1 0.00 0.14 0.36 0.04 0.15 0.44 0.05 0.22 0.63 10 1 0.00 -0.01 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 13 1 0.52 -0.20 0.20 -0.26 0.09 -0.12 -0.42 0.15 -0.20 14 1 0.52 0.19 0.20 -0.40 -0.13 -0.19 0.29 0.10 0.13 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 -- 3164.1401 3165.4580 3178.5793 Red. masses -- 1.0779 1.0768 1.0790 Frc consts -- 6.3580 6.3571 6.4230 IR Inten -- 44.4147 21.8367 37.6818 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 2 6 0.00 0.01 0.01 -0.01 0.01 0.02 -0.03 0.03 0.04 3 6 0.00 -0.03 0.01 0.01 -0.07 0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.07 -0.01 0.00 0.03 0.00 0.00 0.02 0.00 7 1 -0.05 0.38 -0.04 -0.11 0.85 -0.10 0.03 -0.21 0.03 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 9 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 10 1 0.12 0.85 0.10 -0.05 -0.38 -0.04 -0.03 -0.20 -0.02 11 1 -0.14 -0.13 0.19 0.07 0.06 -0.09 -0.35 -0.32 0.48 12 1 0.06 -0.06 -0.08 0.15 -0.14 -0.21 0.34 -0.32 -0.47 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 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 20 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3188.2325 3230.5508 3239.3068 Red. masses -- 1.0870 1.0817 1.0905 Frc consts -- 6.5101 6.6515 6.7421 IR Inten -- 67.2290 70.5384 82.1896 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 -0.02 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 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.22 -0.03 0.00 -0.01 0.00 0.00 0.02 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.03 -0.21 -0.03 0.00 -0.02 0.00 0.00 -0.02 0.00 11 1 -0.35 -0.32 0.47 0.00 0.00 0.00 -0.01 -0.01 0.01 12 1 -0.34 0.33 0.47 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 0.03 -0.03 -0.03 -0.05 0.04 17 6 0.00 0.00 0.00 -0.03 0.04 0.04 -0.02 0.03 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.26 -0.34 0.34 0.39 0.52 -0.52 20 1 -0.01 0.01 0.01 0.38 -0.52 -0.52 0.25 -0.34 -0.35 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 -- 1434.811052107.639052785.14985 X 0.99982 0.00008 -0.01902 Y -0.00007 1.00000 0.00040 Z 0.01902 -0.00040 0.99982 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04110 0.03110 Rotational constants (GHZ): 1.25782 0.85629 0.64799 1 imaginary frequencies ignored. Zero-point vibrational energy 486574.0 (Joules/Mol) 116.29399 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 34.93 130.86 139.50 237.51 253.99 (Kelvin) 281.59 371.50 475.15 558.93 651.76 711.92 778.03 826.25 859.18 970.06 1004.02 1085.40 1104.38 1109.19 1182.27 1236.60 1321.59 1398.71 1414.80 1415.70 1447.33 1520.70 1525.44 1546.29 1567.24 1579.23 1582.04 1681.32 1688.39 1703.39 1723.49 1727.29 1746.59 1796.99 1870.76 1926.96 1995.44 2002.99 2021.40 2036.62 2081.16 2177.95 2301.45 2487.55 2549.94 3024.37 3138.00 4288.77 4321.38 4425.71 4426.73 4552.49 4554.38 4573.26 4587.15 4648.04 4660.63 Zero-point correction= 0.185326 (Hartree/Particle) Thermal correction to Energy= 0.195721 Thermal correction to Enthalpy= 0.196666 Thermal correction to Gibbs Free Energy= 0.148012 Sum of electronic and zero-point Energies= 0.129492 Sum of electronic and thermal Energies= 0.139887 Sum of electronic and thermal Enthalpies= 0.140831 Sum of electronic and thermal Free Energies= 0.092178 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.817 39.508 102.400 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.511 Vibrational 121.040 33.547 30.451 Vibration 1 0.593 1.985 6.249 Vibration 2 0.602 1.956 3.639 Vibration 3 0.603 1.951 3.515 Vibration 4 0.623 1.885 2.491 Vibration 5 0.628 1.871 2.365 Vibration 6 0.636 1.846 2.173 Vibration 7 0.667 1.749 1.674 Vibration 8 0.713 1.615 1.259 Vibration 9 0.757 1.495 1.006 Vibration 10 0.812 1.354 0.787 Vibration 11 0.850 1.262 0.671 Vibration 12 0.896 1.160 0.564 Vibration 13 0.931 1.087 0.496 Vibration 14 0.955 1.038 0.455 Q Log10(Q) Ln(Q) Total Bot 0.830569D-68 -68.080624 -156.761431 Total V=0 0.145666D+18 17.163358 39.520093 Vib (Bot) 0.856040D-82 -82.067506 -188.967416 Vib (Bot) 1 0.853074D+01 0.930987 2.143676 Vib (Bot) 2 0.226017D+01 0.354140 0.815438 Vib (Bot) 3 0.211792D+01 0.325910 0.750436 Vib (Bot) 4 0.122274D+01 0.087333 0.201092 Vib (Bot) 5 0.113913D+01 0.056574 0.130265 Vib (Bot) 6 0.102046D+01 0.008796 0.020253 Vib (Bot) 7 0.752897D+00 -0.123265 -0.283827 Vib (Bot) 8 0.565692D+00 -0.247420 -0.569706 Vib (Bot) 9 0.462649D+00 -0.334749 -0.770787 Vib (Bot) 10 0.377639D+00 -0.422923 -0.973815 Vib (Bot) 11 0.333683D+00 -0.476666 -1.097564 Vib (Bot) 12 0.292775D+00 -0.533466 -1.228350 Vib (Bot) 13 0.266869D+00 -0.573701 -1.320996 Vib (Bot) 14 0.250779D+00 -0.600708 -1.383182 Vib (V=0) 0.150133D+04 3.176476 7.314107 Vib (V=0) 1 0.904538D+01 0.956427 2.202254 Vib (V=0) 2 0.281481D+01 0.449449 1.034895 Vib (V=0) 3 0.267614D+01 0.427509 0.984377 Vib (V=0) 4 0.182102D+01 0.260314 0.599395 Vib (V=0) 5 0.174403D+01 0.241555 0.556200 Vib (V=0) 6 0.163637D+01 0.213882 0.492481 Vib (V=0) 7 0.140380D+01 0.147305 0.339182 Vib (V=0) 8 0.125499D+01 0.098640 0.227126 Vib (V=0) 9 0.118121D+01 0.072326 0.166537 Vib (V=0) 10 0.112659D+01 0.051765 0.119193 Vib (V=0) 11 0.110112D+01 0.041834 0.096327 Vib (V=0) 12 0.107941D+01 0.033187 0.076416 Vib (V=0) 13 0.106676D+01 0.028068 0.064628 Vib (V=0) 14 0.105937D+01 0.025046 0.057671 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103888D+07 6.016566 13.853656 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001298 -0.000004408 -0.000008349 2 6 -0.000001332 0.000003747 -0.000000252 3 6 0.006431417 0.005790017 -0.015041782 4 6 0.000010377 -0.000011017 0.000000447 5 6 -0.000009421 0.000012931 0.000001229 6 6 0.007810363 -0.005214691 -0.017145024 7 1 -0.000000697 0.000000339 -0.000003446 8 1 -0.000001689 -0.000000588 -0.000004425 9 1 -0.000001680 0.000001503 -0.000000132 10 1 -0.000001986 -0.000002889 -0.000001947 11 1 0.000001545 0.000002206 0.000004256 12 1 0.000000471 -0.000003141 0.000002211 13 1 -0.000001075 -0.000000942 0.000000588 14 1 -0.000007182 0.000003741 0.000001291 15 6 0.000001559 -0.000001131 0.000005438 16 6 -0.006437887 -0.005786734 0.015050609 17 6 -0.007796774 0.005206614 0.017144402 18 6 -0.000001299 0.000001148 -0.000009966 19 1 0.000003267 -0.000001062 -0.000001760 20 1 -0.000001445 0.000002139 -0.000000291 21 8 0.000001301 0.000005612 0.000002174 22 8 0.000003163 -0.000009641 0.000005700 23 8 0.000000303 0.000006249 -0.000000967 ------------------------------------------------------------------- Cartesian Forces: Max 0.017145024 RMS 0.004450326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019121039 RMS 0.002195452 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 --- 0.00076 0.00464 0.00921 0.01028 0.01115 Eigenvalues --- 0.01268 0.01601 0.01718 0.02070 0.02493 Eigenvalues --- 0.02610 0.02721 0.02943 0.03187 0.03331 Eigenvalues --- 0.03586 0.03854 0.04535 0.04994 0.05995 Eigenvalues --- 0.06278 0.07711 0.08499 0.08855 0.09236 Eigenvalues --- 0.09863 0.10791 0.11300 0.11341 0.11404 Eigenvalues --- 0.12544 0.15675 0.17047 0.17931 0.19641 Eigenvalues --- 0.23453 0.26850 0.29507 0.31072 0.31579 Eigenvalues --- 0.31796 0.32688 0.33667 0.35100 0.35273 Eigenvalues --- 0.36175 0.36434 0.36461 0.38967 0.40106 Eigenvalues --- 0.40403 0.42581 0.42717 0.46944 0.48129 Eigenvalues --- 0.50990 0.64640 0.70258 0.73949 1.17730 Eigenvalues --- 1.189241000.000001000.000001000.000001000.00000 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 Angle between quadratic step and forces= 73.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009472 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 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 2.69001 0.00013 0.00000 0.00001 0.00001 2.69001 R2 2.58540 0.00020 0.00000 -0.00001 -0.00001 2.58539 R3 2.08047 0.00000 0.00000 0.00000 0.00000 2.08047 R4 2.58392 -0.00007 0.00000 -0.00001 -0.00001 2.58391 R5 2.08052 0.00000 0.00000 0.00000 0.00000 2.08051 R6 2.81169 -0.00025 0.00000 -0.00001 -0.00001 2.81168 R7 2.08327 0.00000 0.00000 0.00000 0.00000 2.08327 R8 4.29179 0.01456 0.00000 0.00000 0.00000 4.29179 R9 2.87621 -0.00002 0.00000 -0.00004 -0.00004 2.87617 R10 2.12157 -0.00058 0.00000 0.00001 0.00001 2.12158 R11 2.12946 0.00000 0.00000 0.00000 0.00000 2.12946 R12 4.93542 0.00286 0.00000 -0.00011 -0.00011 4.93531 R13 2.81264 -0.00002 0.00000 0.00003 0.00003 2.81267 R14 2.12146 0.00000 0.00000 0.00001 0.00001 2.12147 R15 2.12941 0.00000 0.00000 0.00000 0.00000 2.12940 R16 2.08362 0.00000 0.00000 0.00001 0.00001 2.08363 R17 4.24482 0.01912 0.00000 0.00000 0.00000 4.24482 R18 4.09652 0.00019 0.00000 -0.00005 -0.00005 4.09646 R19 2.81934 0.00001 0.00000 0.00000 0.00000 2.81934 R20 2.66439 -0.00001 0.00000 -0.00001 -0.00001 2.66438 R21 2.30476 0.00001 0.00000 0.00000 0.00000 2.30476 R22 2.61013 -0.00010 0.00000 0.00002 0.00002 2.61015 R23 2.06191 0.00028 0.00000 -0.00001 -0.00001 2.06190 R24 2.82152 0.00000 0.00000 0.00000 0.00000 2.82152 R25 2.06282 0.00000 0.00000 0.00000 0.00000 2.06281 R26 2.66303 0.00000 0.00000 0.00002 0.00002 2.66306 R27 2.30476 0.00001 0.00000 0.00001 0.00001 2.30477 A1 2.07313 0.00022 0.00000 -0.00001 -0.00001 2.07311 A2 2.07662 -0.00010 0.00000 -0.00003 -0.00003 2.07659 A3 2.11953 -0.00009 0.00000 0.00003 0.00003 2.11956 A4 2.07388 -0.00007 0.00000 -0.00001 -0.00001 2.07387 A5 2.07619 0.00005 0.00000 -0.00003 -0.00003 2.07617 A6 2.11959 0.00002 0.00000 0.00003 0.00003 2.11962 A7 2.12315 -0.00011 0.00000 0.00002 0.00002 2.12317 A8 2.10564 0.00007 0.00000 0.00000 0.00000 2.10564 A9 2.02248 0.00007 0.00000 -0.00003 -0.00003 2.02245 A10 1.99302 0.00038 0.00000 0.00000 0.00000 1.99301 A11 1.92429 0.00034 0.00000 0.00001 0.00001 1.92431 A12 1.86740 -0.00128 0.00000 0.00003 0.00003 1.86744 A13 1.12234 0.00177 0.00000 0.00003 0.00003 1.12237 A14 1.91804 -0.00014 0.00000 -0.00002 -0.00002 1.91802 A15 1.90132 0.00016 0.00000 0.00006 0.00006 1.90138 A16 1.80187 -0.00009 0.00000 -0.00008 -0.00008 1.80179 A17 1.85380 0.00053 0.00000 -0.00009 -0.00009 1.85371 A18 2.56710 -0.00020 0.00000 0.00000 0.00000 2.56711 A19 1.99285 -0.00012 0.00000 0.00000 0.00000 1.99285 A20 1.91783 -0.00013 0.00000 -0.00001 -0.00001 1.91782 A21 1.90139 0.00019 0.00000 0.00002 0.00002 1.90141 A22 1.92472 0.00034 0.00000 0.00000 0.00000 1.92473 A23 1.86712 -0.00027 0.00000 0.00000 0.00000 1.86712 A24 1.85399 -0.00002 0.00000 -0.00002 -0.00002 1.85397 A25 2.12072 -0.00023 0.00000 0.00004 0.00004 2.12076 A26 2.10465 0.00004 0.00000 0.00002 0.00002 2.10466 A27 2.02225 0.00014 0.00000 -0.00005 -0.00005 2.02220 A28 1.89684 0.00000 0.00000 0.00000 0.00000 1.89683 A29 2.35433 -0.00001 0.00000 -0.00002 -0.00002 2.35431 A30 2.03182 0.00000 0.00000 0.00002 0.00002 2.03184 A31 1.87611 0.00000 0.00000 0.00001 0.00001 1.87612 A32 2.11549 0.00001 0.00000 0.00001 0.00001 2.11551 A33 2.24504 -0.00005 0.00000 0.00000 0.00000 2.24504 A34 1.87480 0.00002 0.00000 -0.00001 -0.00001 1.87479 A35 2.24250 0.00000 0.00000 -0.00003 -0.00003 2.24248 A36 2.11402 -0.00001 0.00000 0.00002 0.00002 2.11404 A37 1.89704 -0.00001 0.00000 0.00000 0.00000 1.89704 A38 2.35301 0.00000 0.00000 0.00002 0.00002 2.35302 A39 2.03295 0.00000 0.00000 -0.00002 -0.00002 2.03294 A40 1.51759 0.00357 0.00000 0.00005 0.00005 1.51764 A41 1.91568 0.00286 0.00000 0.00009 0.00009 1.91577 A42 1.87999 -0.00002 0.00000 0.00001 0.00001 1.88000 D1 -0.00366 0.00020 0.00000 -0.00006 -0.00006 -0.00373 D2 2.96460 0.00018 0.00000 -0.00009 -0.00009 2.96451 D3 -2.96947 0.00002 0.00000 0.00002 0.00002 -2.96946 D4 -0.00121 -0.00001 0.00000 -0.00001 -0.00001 -0.00122 D5 0.48467 -0.00011 0.00000 -0.00003 -0.00003 0.48464 D6 -2.95200 -0.00026 0.00000 -0.00003 -0.00003 -2.95203 D7 -2.83720 0.00008 0.00000 -0.00012 -0.00012 -2.83732 D8 0.00931 -0.00007 0.00000 -0.00012 -0.00012 0.00920 D9 -0.47617 0.00014 0.00000 0.00003 0.00003 -0.47614 D10 2.94523 -0.00001 0.00000 0.00009 0.00009 2.94532 D11 2.84324 0.00016 0.00000 0.00006 0.00006 2.84330 D12 -0.01856 0.00001 0.00000 0.00013 0.00013 -0.01843 D13 0.45444 -0.00048 0.00000 0.00010 0.00010 0.45454 D14 2.62376 -0.00011 0.00000 0.00008 0.00008 2.62384 D15 -1.65076 -0.00002 0.00000 0.00000 0.00000 -1.65076 D16 2.08775 -0.00002 0.00000 0.00001 0.00001 2.08776 D17 -2.95441 -0.00033 0.00000 0.00004 0.00004 -2.95436 D18 -0.78509 0.00004 0.00000 0.00003 0.00003 -0.78506 D19 1.22358 0.00013 0.00000 -0.00006 -0.00006 1.22352 D20 -1.32109 0.00013 0.00000 -0.00004 -0.00004 -1.32114 D21 0.00597 0.00057 0.00000 -0.00017 -0.00017 0.00580 D22 2.17891 0.00083 0.00000 -0.00018 -0.00018 2.17873 D23 -2.07981 0.00085 0.00000 -0.00019 -0.00019 -2.08000 D24 -2.16669 -0.00005 0.00000 -0.00018 -0.00018 -2.16686 D25 0.00625 0.00021 0.00000 -0.00018 -0.00018 0.00607 D26 2.03071 0.00023 0.00000 -0.00019 -0.00019 2.03052 D27 2.09218 -0.00070 0.00000 -0.00009 -0.00009 2.09209 D28 -2.01807 -0.00044 0.00000 -0.00010 -0.00010 -2.01816 D29 0.00639 -0.00042 0.00000 -0.00011 -0.00011 0.00629 D30 -1.17222 -0.00136 0.00000 -0.00018 -0.00018 -1.17240 D31 1.00072 -0.00110 0.00000 -0.00018 -0.00018 1.00054 D32 3.02518 -0.00108 0.00000 -0.00019 -0.00019 3.02499 D33 -1.04378 -0.00127 0.00000 0.00008 0.00008 -1.04370 D34 0.88883 -0.00068 0.00000 0.00011 0.00011 0.88893 D35 -2.46764 -0.00178 0.00000 -0.00004 -0.00004 -2.46768 D36 -0.46555 -0.00025 0.00000 0.00015 0.00015 -0.46540 D37 2.95798 -0.00010 0.00000 0.00014 0.00014 2.95812 D38 -2.63481 -0.00027 0.00000 0.00016 0.00016 -2.63465 D39 0.78873 -0.00011 0.00000 0.00015 0.00015 0.78888 D40 1.63943 -0.00028 0.00000 0.00018 0.00018 1.63961 D41 -1.22022 -0.00012 0.00000 0.00016 0.00016 -1.22005 D42 -0.00324 0.00006 0.00000 0.00000 0.00000 -0.00324 D43 2.84152 -0.00007 0.00000 0.00008 0.00008 2.84160 D44 -3.12170 0.00005 0.00000 -0.00003 -0.00003 -3.12173 D45 -0.27694 -0.00008 0.00000 0.00005 0.00005 -0.27690 D46 0.00249 -0.00003 0.00000 0.00000 0.00000 0.00248 D47 3.12578 -0.00003 0.00000 0.00002 0.00002 3.12580 D48 0.00260 -0.00006 0.00000 0.00000 0.00000 0.00260 D49 2.80048 -0.00005 0.00000 -0.00005 -0.00005 2.80043 D50 -2.81301 0.00007 0.00000 -0.00009 -0.00009 -2.81310 D51 -0.01513 0.00008 0.00000 -0.00014 -0.00014 -0.01527 D52 2.19885 -0.00030 0.00000 -0.00006 -0.00006 2.19879 D53 2.38197 0.00004 0.00000 -0.00010 -0.00010 2.38186 D54 -1.30791 -0.00045 0.00000 0.00004 0.00004 -1.30787 D55 -1.12479 -0.00011 0.00000 -0.00001 -0.00001 -1.12480 D56 -0.00115 0.00004 0.00000 0.00000 0.00000 -0.00115 D57 3.11821 0.00001 0.00000 -0.00007 -0.00007 3.11814 D58 -2.82951 0.00003 0.00000 0.00006 0.00006 -2.82945 D59 0.28985 0.00000 0.00000 -0.00001 -0.00001 0.28984 D60 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00089 D61 -3.12487 0.00002 0.00000 0.00006 0.00006 -3.12482 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-4.379777D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4235 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3681 -DE/DX = 0.0002 ! ! R3 R(1,11) 1.1009 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3674 -DE/DX = -0.0001 ! ! R5 R(2,12) 1.101 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4879 -DE/DX = -0.0003 ! ! R7 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R8 R(3,16) 2.2711 -DE/DX = 0.0146 ! ! R9 R(4,5) 1.522 -DE/DX = 0.0 ! ! R10 R(4,8) 1.1227 -DE/DX = -0.0006 ! ! R11 R(4,14) 1.1269 -DE/DX = 0.0 ! ! R12 R(4,19) 2.6117 -DE/DX = 0.0029 ! ! R13 R(5,6) 1.4884 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1226 -DE/DX = 0.0 ! ! R15 R(5,13) 1.1268 -DE/DX = 0.0 ! ! R16 R(6,10) 1.1026 -DE/DX = 0.0 ! ! R17 R(6,17) 2.2463 -DE/DX = 0.0191 ! ! R18 R(8,19) 2.1678 -DE/DX = 0.0002 ! ! R19 R(15,16) 1.4919 -DE/DX = 0.0 ! ! R20 R(15,21) 1.4099 -DE/DX = 0.0 ! ! R21 R(15,23) 1.2196 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3812 -DE/DX = -0.0001 ! ! R23 R(16,19) 1.0911 -DE/DX = 0.0003 ! ! R24 R(17,18) 1.4931 -DE/DX = 0.0 ! ! R25 R(17,20) 1.0916 -DE/DX = 0.0 ! ! R26 R(18,21) 1.4092 -DE/DX = 0.0 ! ! R27 R(18,22) 1.2196 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.7814 -DE/DX = 0.0002 ! ! A2 A(2,1,11) 118.9816 -DE/DX = -0.0001 ! ! A3 A(6,1,11) 121.4402 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 118.8247 -DE/DX = -0.0001 ! ! A5 A(1,2,12) 118.9572 -DE/DX = 0.0 ! ! A6 A(3,2,12) 121.4435 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.6476 -DE/DX = -0.0001 ! ! A8 A(2,3,7) 120.6442 -DE/DX = 0.0001 ! ! A9 A(4,3,7) 115.8799 -DE/DX = 0.0001 ! ! A10 A(3,4,5) 114.1914 -DE/DX = 0.0004 ! ! A11 A(3,4,8) 110.2538 -DE/DX = 0.0003 ! ! A12 A(3,4,14) 106.9944 -DE/DX = -0.0013 ! ! A13 A(3,4,19) 64.3054 -DE/DX = 0.0018 ! ! A14 A(5,4,8) 109.8956 -DE/DX = -0.0001 ! ! A15 A(5,4,14) 108.9377 -DE/DX = 0.0002 ! ! A16 A(5,4,19) 103.2397 -DE/DX = -0.0001 ! ! A17 A(8,4,14) 106.215 -DE/DX = 0.0005 ! ! A18 A(14,4,19) 147.0841 -DE/DX = -0.0002 ! ! A19 A(4,5,6) 114.1821 -DE/DX = -0.0001 ! ! A20 A(4,5,9) 109.8833 -DE/DX = -0.0001 ! ! A21 A(4,5,13) 108.9417 -DE/DX = 0.0002 ! ! A22 A(6,5,9) 110.2785 -DE/DX = 0.0003 ! ! A23 A(6,5,13) 106.9779 -DE/DX = -0.0003 ! ! A24 A(9,5,13) 106.2256 -DE/DX = 0.0 ! ! A25 A(1,6,5) 121.5085 -DE/DX = -0.0002 ! ! A26 A(1,6,10) 120.5874 -DE/DX = 0.0 ! ! A27 A(5,6,10) 115.8663 -DE/DX = 0.0001 ! ! A28 A(16,15,21) 108.6807 -DE/DX = 0.0 ! ! A29 A(16,15,23) 134.8933 -DE/DX = 0.0 ! ! A30 A(21,15,23) 116.4145 -DE/DX = 0.0 ! ! A31 A(15,16,17) 107.4931 -DE/DX = 0.0 ! ! A32 A(15,16,19) 121.2088 -DE/DX = 0.0 ! ! A33 A(17,16,19) 128.631 -DE/DX = -0.0001 ! ! A34 A(16,17,18) 107.418 -DE/DX = 0.0 ! ! A35 A(16,17,20) 128.4858 -DE/DX = 0.0 ! ! A36 A(18,17,20) 121.1245 -DE/DX = 0.0 ! ! A37 A(17,18,21) 108.6923 -DE/DX = 0.0 ! ! A38 A(17,18,22) 134.8175 -DE/DX = 0.0 ! ! A39 A(21,18,22) 116.4796 -DE/DX = 0.0 ! ! A40 A(4,19,16) 86.9516 -DE/DX = 0.0036 ! ! A41 A(8,19,16) 109.7605 -DE/DX = 0.0029 ! ! A42 A(15,21,18) 107.7157 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2098 -DE/DX = 0.0002 ! ! D2 D(6,1,2,12) 169.8592 -DE/DX = 0.0002 ! ! D3 D(11,1,2,3) -170.1383 -DE/DX = 0.0 ! ! D4 D(11,1,2,12) -0.0694 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 27.7694 -DE/DX = -0.0001 ! ! D6 D(2,1,6,10) -169.1374 -DE/DX = -0.0003 ! ! D7 D(11,1,6,5) -162.5597 -DE/DX = 0.0001 ! ! D8 D(11,1,6,10) 0.5335 -DE/DX = -0.0001 ! ! D9 D(1,2,3,4) -27.2823 -DE/DX = 0.0001 ! ! D10 D(1,2,3,7) 168.7491 -DE/DX = 0.0 ! ! D11 D(12,2,3,4) 162.9054 -DE/DX = 0.0002 ! ! D12 D(12,2,3,7) -1.0632 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 26.0374 -DE/DX = -0.0005 ! ! D14 D(2,3,4,8) 150.3303 -DE/DX = -0.0001 ! ! D15 D(2,3,4,14) -94.5816 -DE/DX = 0.0 ! ! D16 D(2,3,4,19) 119.6193 -DE/DX = 0.0 ! ! D17 D(7,3,4,5) -169.275 -DE/DX = -0.0003 ! ! D18 D(7,3,4,8) -44.9821 -DE/DX = 0.0 ! ! D19 D(7,3,4,14) 70.106 -DE/DX = 0.0001 ! ! D20 D(7,3,4,19) -75.6931 -DE/DX = 0.0001 ! ! D21 D(3,4,5,6) 0.3421 -DE/DX = 0.0006 ! ! D22 D(3,4,5,9) 124.8423 -DE/DX = 0.0008 ! ! D23 D(3,4,5,13) -119.1645 -DE/DX = 0.0009 ! ! D24 D(8,4,5,6) -124.142 -DE/DX = -0.0001 ! ! D25 D(8,4,5,9) 0.3582 -DE/DX = 0.0002 ! ! D26 D(8,4,5,13) 116.3514 -DE/DX = 0.0002 ! ! D27 D(14,4,5,6) 119.8729 -DE/DX = -0.0007 ! ! D28 D(14,4,5,9) -115.6268 -DE/DX = -0.0004 ! ! D29 D(14,4,5,13) 0.3663 -DE/DX = -0.0004 ! ! D30 D(19,4,5,6) -67.1632 -DE/DX = -0.0014 ! ! D31 D(19,4,5,9) 57.337 -DE/DX = -0.0011 ! ! D32 D(19,4,5,13) 173.3302 -DE/DX = -0.0011 ! ! D33 D(3,4,19,16) -59.8041 -DE/DX = -0.0013 ! ! D34 D(5,4,19,16) 50.926 -DE/DX = -0.0007 ! ! D35 D(14,4,19,16) -141.3851 -DE/DX = -0.0018 ! ! D36 D(4,5,6,1) -26.6742 -DE/DX = -0.0003 ! ! D37 D(4,5,6,10) 169.4799 -DE/DX = -0.0001 ! ! D38 D(9,5,6,1) -150.9635 -DE/DX = -0.0003 ! ! D39 D(9,5,6,10) 45.1907 -DE/DX = -0.0001 ! ! D40 D(13,5,6,1) 93.9325 -DE/DX = -0.0003 ! ! D41 D(13,5,6,10) -69.9134 -DE/DX = -0.0001 ! ! D42 D(21,15,16,17) -0.1858 -DE/DX = 0.0001 ! ! D43 D(21,15,16,19) 162.807 -DE/DX = -0.0001 ! ! D44 D(23,15,16,17) -178.8605 -DE/DX = 0.0001 ! ! D45 D(23,15,16,19) -15.8677 -DE/DX = -0.0001 ! ! D46 D(16,15,21,18) 0.1425 -DE/DX = 0.0 ! ! D47 D(23,15,21,18) 179.0942 -DE/DX = 0.0 ! ! D48 D(15,16,17,18) 0.149 -DE/DX = -0.0001 ! ! D49 D(15,16,17,20) 160.4557 -DE/DX = 0.0 ! ! D50 D(19,16,17,18) -161.1737 -DE/DX = 0.0001 ! ! D51 D(19,16,17,20) -0.8671 -DE/DX = 0.0001 ! ! D52 D(15,16,19,4) 125.9848 -DE/DX = -0.0003 ! ! D53 D(15,16,19,8) 136.4767 -DE/DX = 0.0 ! ! D54 D(17,16,19,4) -74.9378 -DE/DX = -0.0004 ! ! D55 D(17,16,19,8) -64.4459 -DE/DX = -0.0001 ! ! D56 D(16,17,18,21) -0.0659 -DE/DX = 0.0 ! ! D57 D(16,17,18,22) 178.6603 -DE/DX = 0.0 ! ! D58 D(20,17,18,21) -162.1188 -DE/DX = 0.0 ! ! D59 D(20,17,18,22) 16.6074 -DE/DX = 0.0 ! ! D60 D(17,18,21,15) -0.0514 -DE/DX = 0.0 ! ! 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BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:52:12 2013.