Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2084. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride \Maleic_TS_Opt_B1 Default route: MaxDisk=10GB --------------------------------------- # opt=(calcfc,ts) am1 geom=connectivity --------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.29668 1.3032 1.35711 C 1.43627 0.8468 0.69865 H 0.191 1.15238 2.44397 H 2.24608 0.35015 1.25446 C 1.43627 0.8468 -0.69865 C 0.29668 1.3032 -1.35711 H 2.24608 0.35015 -1.25446 H 0.191 1.15238 -2.44397 C -0.51602 2.40163 0.76149 H -0.08804 3.37612 1.12938 H -1.56989 2.35264 1.14463 C -0.51602 2.40163 -0.76149 H -0.08804 3.37612 -1.12938 H -1.56989 2.35264 -1.14463 C -1.02642 -0.27757 0.70424 C -1.02642 -0.27757 -0.70424 H -1.80356 0.14103 1.34865 H -1.80356 0.14103 -1.34865 C -0.24314 -1.467 -1.13957 C -0.24314 -1.467 1.13957 O 0.21923 -2.15452 0. O 0.05791 -1.94958 2.21951 O 0.05791 -1.94958 -2.21951 Add virtual bond connecting atoms C15 and C1 Dist= 4.09D+00. Add virtual bond connecting atoms C16 and C6 Dist= 4.09D+00. Add virtual bond connecting atoms H17 and H11 Dist= 4.22D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.22D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4906 calculate D2E/DX2 analytically ! ! R4 R(1,15) 2.1623 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.3973 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.393 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(6,12) 1.4906 calculate D2E/DX2 analytically ! ! R11 R(6,16) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1224 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(11,17) 2.2333 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.2333 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(16,19) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(19,23) 1.2206 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.4089 calculate D2E/DX2 analytically ! ! R27 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.976 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 119.9066 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 96.7959 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 116.2657 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 97.9901 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 94.8452 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 120.7335 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 118.2085 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 120.3312 calculate D2E/DX2 analytically ! ! A10 A(2,5,6) 118.2085 calculate D2E/DX2 analytically ! ! A11 A(2,5,7) 120.3312 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7335 calculate D2E/DX2 analytically ! ! A13 A(5,6,8) 119.976 calculate D2E/DX2 analytically ! ! A14 A(5,6,12) 119.9066 calculate D2E/DX2 analytically ! ! A15 A(5,6,16) 96.7959 calculate D2E/DX2 analytically ! ! A16 A(8,6,12) 116.2657 calculate D2E/DX2 analytically ! ! A17 A(8,6,16) 97.9901 calculate D2E/DX2 analytically ! ! A18 A(12,6,16) 94.8452 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 107.4541 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 110.0813 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 113.5527 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4448 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.0682 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.9594 calculate D2E/DX2 analytically ! ! A25 A(9,11,17) 99.9423 calculate D2E/DX2 analytically ! ! A26 A(6,12,9) 113.5527 calculate D2E/DX2 analytically ! ! A27 A(6,12,13) 107.4541 calculate D2E/DX2 analytically ! ! A28 A(6,12,14) 110.0813 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.0682 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 109.9594 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 106.4448 calculate D2E/DX2 analytically ! ! A32 A(12,14,18) 99.9423 calculate D2E/DX2 analytically ! ! A33 A(1,15,16) 107.5734 calculate D2E/DX2 analytically ! ! A34 A(1,15,17) 88.6865 calculate D2E/DX2 analytically ! ! A35 A(1,15,20) 100.0085 calculate D2E/DX2 analytically ! ! A36 A(16,15,17) 126.1309 calculate D2E/DX2 analytically ! ! A37 A(16,15,20) 106.9968 calculate D2E/DX2 analytically ! ! A38 A(17,15,20) 120.501 calculate D2E/DX2 analytically ! ! A39 A(6,16,15) 107.5734 calculate D2E/DX2 analytically ! ! A40 A(6,16,18) 88.6865 calculate D2E/DX2 analytically ! ! A41 A(6,16,19) 100.0085 calculate D2E/DX2 analytically ! ! A42 A(15,16,18) 126.1309 calculate D2E/DX2 analytically ! ! A43 A(15,16,19) 106.9968 calculate D2E/DX2 analytically ! ! A44 A(18,16,19) 120.501 calculate D2E/DX2 analytically ! ! A45 A(11,17,15) 104.5383 calculate D2E/DX2 analytically ! ! A46 A(14,18,16) 104.5383 calculate D2E/DX2 analytically ! ! A47 A(16,19,21) 109.021 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 134.761 calculate D2E/DX2 analytically ! ! A49 A(21,19,23) 116.2158 calculate D2E/DX2 analytically ! ! A50 A(15,20,21) 109.021 calculate D2E/DX2 analytically ! ! A51 A(15,20,22) 134.761 calculate D2E/DX2 analytically ! ! A52 A(21,20,22) 116.2158 calculate D2E/DX2 analytically ! ! A53 A(19,21,20) 107.9613 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -1.0875 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.1773 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,4) 156.0011 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,5) -33.7341 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,4) -104.4046 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,5) 65.8602 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -88.44 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 156.0349 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 32.2665 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 69.4702 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -46.0549 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -169.8233 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) 170.8548 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 55.3297 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) -68.4387 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) -57.5155 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) 174.7939 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,20) 54.0311 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) -179.1725 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) 53.137 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,20) -67.6258 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) 63.4163 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) -64.2742 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,20) 174.963 calculate D2E/DX2 analytically ! ! D25 D(1,2,5,6) 0.0 calculate D2E/DX2 analytically ! ! D26 D(1,2,5,7) -170.3054 calculate D2E/DX2 analytically ! ! D27 D(4,2,5,6) 170.3054 calculate D2E/DX2 analytically ! ! D28 D(4,2,5,7) 0.0 calculate D2E/DX2 analytically ! ! D29 D(2,5,6,8) -169.1773 calculate D2E/DX2 analytically ! ! D30 D(2,5,6,12) 33.7341 calculate D2E/DX2 analytically ! ! D31 D(2,5,6,16) -65.8602 calculate D2E/DX2 analytically ! ! D32 D(7,5,6,8) 1.0875 calculate D2E/DX2 analytically ! ! D33 D(7,5,6,12) -156.0011 calculate D2E/DX2 analytically ! ! D34 D(7,5,6,16) 104.4046 calculate D2E/DX2 analytically ! ! D35 D(5,6,12,9) -32.2665 calculate D2E/DX2 analytically ! ! D36 D(5,6,12,13) 88.44 calculate D2E/DX2 analytically ! ! D37 D(5,6,12,14) -156.0349 calculate D2E/DX2 analytically ! ! D38 D(8,6,12,9) 169.8233 calculate D2E/DX2 analytically ! ! D39 D(8,6,12,13) -69.4702 calculate D2E/DX2 analytically ! ! D40 D(8,6,12,14) 46.0549 calculate D2E/DX2 analytically ! ! D41 D(16,6,12,9) 68.4387 calculate D2E/DX2 analytically ! ! D42 D(16,6,12,13) -170.8548 calculate D2E/DX2 analytically ! ! D43 D(16,6,12,14) -55.3297 calculate D2E/DX2 analytically ! ! D44 D(5,6,16,15) 57.5155 calculate D2E/DX2 analytically ! ! D45 D(5,6,16,18) -174.7939 calculate D2E/DX2 analytically ! ! D46 D(5,6,16,19) -54.0311 calculate D2E/DX2 analytically ! ! D47 D(8,6,16,15) 179.1725 calculate D2E/DX2 analytically ! ! D48 D(8,6,16,18) -53.137 calculate D2E/DX2 analytically ! ! D49 D(8,6,16,19) 67.6258 calculate D2E/DX2 analytically ! ! D50 D(12,6,16,15) -63.4163 calculate D2E/DX2 analytically ! ! D51 D(12,6,16,18) 64.2742 calculate D2E/DX2 analytically ! ! D52 D(12,6,16,19) -174.963 calculate D2E/DX2 analytically ! ! D53 D(1,9,11,17) -33.8255 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,17) -149.9857 calculate D2E/DX2 analytically ! ! D55 D(12,9,11,17) 92.0067 calculate D2E/DX2 analytically ! ! D56 D(1,9,12,6) 0.0 calculate D2E/DX2 analytically ! ! D57 D(1,9,12,13) -119.7932 calculate D2E/DX2 analytically ! ! D58 D(1,9,12,14) 123.8347 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,6) 119.7932 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -116.3721 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,6) -123.8347 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) 116.3721 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D65 D(9,11,17,15) -20.0698 calculate D2E/DX2 analytically ! ! D66 D(6,12,14,18) 33.8255 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,18) -92.0067 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,18) 149.9857 calculate D2E/DX2 analytically ! ! D69 D(12,14,18,16) 20.0698 calculate D2E/DX2 analytically ! ! D70 D(1,15,16,6) 0.0 calculate D2E/DX2 analytically ! ! D71 D(1,15,16,18) -101.621 calculate D2E/DX2 analytically ! ! D72 D(1,15,16,19) 106.7045 calculate D2E/DX2 analytically ! ! D73 D(17,15,16,6) 101.621 calculate D2E/DX2 analytically ! ! D74 D(17,15,16,18) 0.0 calculate D2E/DX2 analytically ! ! D75 D(17,15,16,19) -151.6745 calculate D2E/DX2 analytically ! ! D76 D(20,15,16,6) -106.7045 calculate D2E/DX2 analytically ! ! D77 D(20,15,16,18) 151.6745 calculate D2E/DX2 analytically ! ! D78 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D79 D(1,15,17,11) 38.756 calculate D2E/DX2 analytically ! ! D80 D(16,15,17,11) -72.1713 calculate D2E/DX2 analytically ! ! D81 D(20,15,17,11) 139.6067 calculate D2E/DX2 analytically ! ! D82 D(1,15,20,21) -111.6509 calculate D2E/DX2 analytically ! ! D83 D(1,15,20,22) 68.9293 calculate D2E/DX2 analytically ! ! D84 D(16,15,20,21) 0.345 calculate D2E/DX2 analytically ! ! D85 D(16,15,20,22) -179.0748 calculate D2E/DX2 analytically ! ! D86 D(17,15,20,21) 153.9363 calculate D2E/DX2 analytically ! ! D87 D(17,15,20,22) -25.4835 calculate D2E/DX2 analytically ! ! D88 D(6,16,18,14) -38.756 calculate D2E/DX2 analytically ! ! D89 D(15,16,18,14) 72.1713 calculate D2E/DX2 analytically ! ! D90 D(19,16,18,14) -139.6067 calculate D2E/DX2 analytically ! ! D91 D(6,16,19,21) 111.6509 calculate D2E/DX2 analytically ! ! D92 D(6,16,19,23) -68.9293 calculate D2E/DX2 analytically ! ! D93 D(15,16,19,21) -0.345 calculate D2E/DX2 analytically ! ! D94 D(15,16,19,23) 179.0748 calculate D2E/DX2 analytically ! ! D95 D(18,16,19,21) -153.9363 calculate D2E/DX2 analytically ! ! D96 D(18,16,19,23) 25.4835 calculate D2E/DX2 analytically ! ! D97 D(16,19,21,20) 0.5611 calculate D2E/DX2 analytically ! ! D98 D(23,19,21,20) -178.9798 calculate D2E/DX2 analytically ! ! D99 D(15,20,21,19) -0.5611 calculate D2E/DX2 analytically ! ! D100 D(22,20,21,19) 178.9798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296676 1.303201 1.357105 2 6 0 1.436266 0.846801 0.698645 3 1 0 0.190997 1.152377 2.443973 4 1 0 2.246077 0.350151 1.254460 5 6 0 1.436266 0.846801 -0.698645 6 6 0 0.296676 1.303201 -1.357105 7 1 0 2.246077 0.350151 -1.254460 8 1 0 0.190997 1.152377 -2.443973 9 6 0 -0.516019 2.401632 0.761485 10 1 0 -0.088040 3.376122 1.129381 11 1 0 -1.569885 2.352636 1.144629 12 6 0 -0.516019 2.401632 -0.761485 13 1 0 -0.088040 3.376122 -1.129381 14 1 0 -1.569885 2.352636 -1.144629 15 6 0 -1.026418 -0.277566 0.704242 16 6 0 -1.026418 -0.277566 -0.704242 17 1 0 -1.803560 0.141025 1.348650 18 1 0 -1.803560 0.141025 -1.348650 19 6 0 -0.243136 -1.466995 -1.139568 20 6 0 -0.243136 -1.466995 1.139568 21 8 0 0.219226 -2.154518 0.000000 22 8 0 0.057911 -1.949584 2.219510 23 8 0 0.057911 -1.949584 -2.219510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393031 0.000000 3 H 1.102360 2.165697 0.000000 4 H 2.172327 1.100630 2.506364 0.000000 5 C 2.394384 1.397290 3.394130 2.171883 0.000000 6 C 2.714210 2.394384 3.805537 3.395400 1.393031 7 H 3.395400 2.171883 4.306429 2.508920 1.100630 8 H 3.805537 3.394130 4.887946 4.306429 2.165697 9 C 1.490566 2.496571 2.211623 3.475741 2.891521 10 H 2.120582 2.984377 2.598279 3.823643 3.473133 11 H 2.151862 3.391664 2.495921 4.310867 3.834337 12 C 2.521001 2.891521 3.512189 3.987704 2.496571 13 H 3.260003 3.473133 4.218028 4.504143 2.984377 14 H 3.293029 3.834337 4.173654 4.932255 3.391664 15 C 2.162321 2.707221 2.559981 3.377276 3.049116 16 C 2.915228 3.049116 3.665801 3.865199 2.707221 17 H 2.400357 3.378920 2.490145 4.056127 3.896923 18 H 3.617009 3.896923 4.402849 4.818659 3.378920 19 C 3.768124 3.398981 4.459972 3.902508 2.892828 20 C 2.830672 2.892828 2.958218 3.084056 3.398981 21 O 3.715313 3.313187 4.112099 3.457624 3.313187 22 O 3.373627 3.468813 3.112918 3.317857 4.270276 23 O 4.840433 4.270276 5.602495 4.705881 3.468813 6 7 8 9 10 6 C 0.000000 7 H 2.172327 0.000000 8 H 1.102360 2.506364 0.000000 9 C 2.521001 3.987704 3.512189 0.000000 10 H 3.260003 4.504143 4.218028 1.126119 0.000000 11 H 3.293029 4.932255 4.173654 1.122423 1.801005 12 C 1.490566 3.475741 2.211623 1.522970 2.169832 13 H 2.120582 3.823643 2.598279 2.169832 2.258762 14 H 2.151862 4.310867 2.495921 2.178602 2.900777 15 C 2.915228 3.865199 3.665801 2.727982 3.796147 16 C 2.162321 3.377276 2.559981 3.096282 4.194301 17 H 3.617009 4.818659 4.402849 2.666996 3.668370 18 H 2.400357 4.056127 2.490145 3.349743 4.421482 19 C 2.830672 3.084056 2.958218 4.319114 5.350511 20 C 3.768124 3.902508 4.459972 3.896625 4.845610 21 O 3.715313 3.457624 4.112099 4.677494 5.653131 22 O 4.840433 4.705881 5.602495 4.624750 5.438090 23 O 3.373627 3.317857 3.112918 5.305545 6.292815 11 12 13 14 15 11 H 0.000000 12 C 2.178602 0.000000 13 H 2.900777 1.126119 0.000000 14 H 2.289258 1.122423 1.801005 0.000000 15 C 2.721628 3.096282 4.194301 3.260620 0.000000 16 C 3.260620 2.727982 3.796147 2.721628 1.408484 17 H 2.233260 3.349743 4.421482 3.340998 1.092900 18 H 3.340998 2.666996 3.668370 2.233260 2.234622 19 C 4.644071 3.896625 4.845610 4.043497 2.329787 20 C 4.043497 4.319114 5.350511 4.644071 1.489222 21 O 4.982523 4.677494 5.653131 4.982523 2.360198 22 O 4.723789 5.305545 6.292815 5.698794 2.503488 23 O 5.698794 4.624750 5.438090 4.723789 3.538324 16 17 18 19 20 16 C 0.000000 17 H 2.234622 0.000000 18 H 1.092900 2.697300 0.000000 19 C 1.489222 3.348415 2.250415 0.000000 20 C 2.329787 2.250415 3.348415 2.279136 0.000000 21 O 2.360198 3.343656 3.343656 1.408929 1.408929 22 O 3.538324 2.931573 4.535139 3.406894 1.220572 23 O 2.503488 4.535139 2.931573 1.220572 3.406894 21 22 23 21 O 0.000000 22 O 2.234781 0.000000 23 O 2.234781 4.439020 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296676 1.303201 1.357105 2 6 0 1.436266 0.846801 0.698645 3 1 0 0.190997 1.152377 2.443973 4 1 0 2.246077 0.350151 1.254460 5 6 0 1.436266 0.846801 -0.698645 6 6 0 0.296676 1.303201 -1.357105 7 1 0 2.246077 0.350151 -1.254460 8 1 0 0.190997 1.152377 -2.443973 9 6 0 -0.516019 2.401632 0.761485 10 1 0 -0.088040 3.376122 1.129381 11 1 0 -1.569885 2.352636 1.144629 12 6 0 -0.516019 2.401632 -0.761485 13 1 0 -0.088040 3.376122 -1.129381 14 1 0 -1.569885 2.352636 -1.144629 15 6 0 -1.026418 -0.277566 0.704242 16 6 0 -1.026418 -0.277566 -0.704242 17 1 0 -1.803560 0.141025 1.348650 18 1 0 -1.803560 0.141025 -1.348650 19 6 0 -0.243136 -1.466995 -1.139568 20 6 0 -0.243136 -1.466995 1.139568 21 8 0 0.219226 -2.154518 0.000000 22 8 0 0.057911 -1.949584 2.219510 23 8 0 0.057911 -1.949584 -2.219510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577408 0.8580551 0.6509855 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.6193890888 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 26 Cut=1.00D-07 Err=6.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515044679429E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893565. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. LinEq1: Iter= 0 NonCon= 36 RMS=1.28D-02 Max=9.77D-02 NDo= 36 AX will form 39 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 36 RMS=2.66D-03 Max=3.80D-02 NDo= 39 LinEq1: Iter= 2 NonCon= 36 RMS=6.14D-04 Max=7.01D-03 NDo= 39 LinEq1: Iter= 3 NonCon= 36 RMS=1.18D-04 Max=1.93D-03 NDo= 39 LinEq1: Iter= 4 NonCon= 36 RMS=2.84D-05 Max=4.25D-04 NDo= 39 LinEq1: Iter= 5 NonCon= 36 RMS=6.46D-06 Max=8.76D-05 NDo= 39 LinEq1: Iter= 6 NonCon= 36 RMS=1.45D-06 Max=2.18D-05 NDo= 39 LinEq1: Iter= 7 NonCon= 36 RMS=3.11D-07 Max=4.13D-06 NDo= 39 LinEq1: Iter= 8 NonCon= 24 RMS=7.89D-08 Max=1.32D-06 NDo= 39 LinEq1: Iter= 9 NonCon= 4 RMS=2.11D-08 Max=2.69D-07 NDo= 39 LinEq1: Iter= 10 NonCon= 0 RMS=3.84D-09 Max=3.62D-08 NDo= 39 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55278 -1.45887 -1.44114 -1.36647 -1.22991 Alpha occ. eigenvalues -- -1.19316 -1.18300 -0.97000 -0.89291 -0.87033 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68080 -0.66068 -0.64854 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60029 -0.58562 -0.57159 Alpha occ. eigenvalues -- -0.55236 -0.54617 -0.54055 -0.52974 -0.52505 Alpha occ. eigenvalues -- -0.48005 -0.47290 -0.45831 -0.45296 -0.44563 Alpha occ. eigenvalues -- -0.42902 -0.42334 -0.36845 -0.34506 Alpha virt. eigenvalues -- -0.03572 -0.02012 0.02870 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06915 0.09393 0.10661 0.11414 0.11632 Alpha virt. eigenvalues -- 0.11755 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14324 0.14627 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17500 0.18341 0.19150 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083424 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150306 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861271 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847284 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150306 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083424 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.847284 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861271 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140023 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900633 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909877 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140023 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900633 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909877 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206878 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206878 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826776 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826776 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678932 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678932 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258635 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265279 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265279 Mulliken charges: 1 1 C -0.083424 2 C -0.150306 3 H 0.138729 4 H 0.152716 5 C -0.150306 6 C -0.083424 7 H 0.152716 8 H 0.138729 9 C -0.140023 10 H 0.099367 11 H 0.090123 12 C -0.140023 13 H 0.099367 14 H 0.090123 15 C -0.206878 16 C -0.206878 17 H 0.173224 18 H 0.173224 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265279 23 O -0.265279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.002410 5 C 0.002410 6 C 0.055305 9 C 0.049466 12 C 0.049466 15 C -0.033654 16 C -0.033654 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265279 23 O -0.265279 APT charges: 1 1 C -0.083424 2 C -0.150306 3 H 0.138729 4 H 0.152716 5 C -0.150306 6 C -0.083424 7 H 0.152716 8 H 0.138729 9 C -0.140023 10 H 0.099367 11 H 0.090123 12 C -0.140023 13 H 0.099367 14 H 0.090123 15 C -0.206878 16 C -0.206878 17 H 0.173224 18 H 0.173224 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265279 23 O -0.265279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.055305 2 C 0.002410 5 C 0.002410 6 C 0.055305 9 C 0.049466 12 C 0.049466 15 C -0.033654 16 C -0.033654 19 C 0.321068 20 C 0.321068 21 O -0.258635 22 O -0.265279 23 O -0.265279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9287 Y= 5.8553 Z= 0.0000 Tot= 6.1648 N-N= 4.686193890888D+02 E-N=-8.394421863703D+02 KE=-4.711706993379D+01 Symmetry A' KE=-2.849534229798D+01 Symmetry A" KE=-1.862172763581D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.255 0.855 66.332 0.000 0.000 116.008 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.000156130 -0.000003470 0.000049246 2 6 0.000054728 -0.000078982 -0.000146992 3 1 0.000014711 0.000027779 0.000009407 4 1 0.000004483 0.000005150 -0.000005333 5 6 0.000054728 -0.000078982 0.000146992 6 6 -0.000156130 -0.000003470 -0.000049246 7 1 0.000004483 0.000005150 0.000005333 8 1 0.000014711 0.000027779 -0.000009407 9 6 -0.000000797 -0.000022665 0.000017223 10 1 -0.000010724 -0.000000461 0.000014055 11 1 0.000002016 -0.000001732 -0.000019817 12 6 -0.000000797 -0.000022665 -0.000017223 13 1 -0.000010724 -0.000000461 -0.000014055 14 1 0.000002016 -0.000001732 0.000019817 15 6 0.000052631 0.000023256 0.000068507 16 6 0.000052631 0.000023256 -0.000068507 17 1 0.000018490 0.000055489 0.000030386 18 1 0.000018490 0.000055489 -0.000030386 19 6 0.000026057 0.000003160 -0.000051200 20 6 0.000026057 0.000003160 0.000051200 21 8 -0.000012171 -0.000024838 0.000000000 22 8 0.000000620 0.000004894 0.000007626 23 8 0.000000620 0.000004894 -0.000007626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156130 RMS 0.000047074 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000102542 RMS 0.000020641 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06209 0.00092 0.00263 0.00656 0.00733 Eigenvalues --- 0.00816 0.00981 0.01139 0.01259 0.01489 Eigenvalues --- 0.01609 0.01775 0.02127 0.02240 0.02267 Eigenvalues --- 0.02536 0.02647 0.03222 0.03340 0.03473 Eigenvalues --- 0.03497 0.03685 0.03720 0.03777 0.04420 Eigenvalues --- 0.04543 0.04907 0.05734 0.05812 0.06193 Eigenvalues --- 0.06451 0.08528 0.10443 0.11019 0.11158 Eigenvalues --- 0.11941 0.13639 0.15132 0.16520 0.23260 Eigenvalues --- 0.28656 0.29068 0.29124 0.29640 0.32786 Eigenvalues --- 0.32846 0.34149 0.34418 0.35234 0.35554 Eigenvalues --- 0.35652 0.36190 0.36856 0.37179 0.38936 Eigenvalues --- 0.39813 0.41078 0.49397 0.53194 0.59901 Eigenvalues --- 0.66830 1.17463 1.18320 Eigenvectors required to have negative eigenvalues: R11 R4 R19 R6 R1 1 0.54665 0.54665 -0.13873 0.12432 -0.12310 R7 D75 D77 D30 D4 1 -0.12310 -0.12197 0.12197 -0.11784 0.11784 RFO step: Lambda0=2.793341600D-07 Lambda=-9.48150770D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047575 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 7.97D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00010 0.00000 0.00004 0.00004 2.63249 R2 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R3 2.81676 0.00000 0.00000 -0.00007 -0.00007 2.81670 R4 4.08619 -0.00009 0.00000 0.00013 0.00013 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64050 -0.00009 0.00000 -0.00009 -0.00009 2.64040 R7 2.63245 0.00010 0.00000 0.00004 0.00004 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81676 0.00000 0.00000 -0.00007 -0.00007 2.81670 R11 4.08619 -0.00009 0.00000 0.00013 0.00013 4.08632 R12 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R14 2.87800 0.00003 0.00000 -0.00001 -0.00001 2.87799 R15 4.22025 -0.00002 0.00000 -0.00250 -0.00250 4.21775 R16 2.12806 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12107 -0.00002 0.00000 0.00001 0.00001 2.12108 R18 4.22025 -0.00002 0.00000 -0.00250 -0.00250 4.21775 R19 2.66165 0.00009 0.00000 0.00001 0.00001 2.66166 R20 2.06528 0.00002 0.00000 0.00006 0.00006 2.06534 R21 2.81422 0.00002 0.00000 0.00001 0.00001 2.81424 R22 2.06528 0.00002 0.00000 0.00006 0.00006 2.06534 R23 2.81422 0.00002 0.00000 0.00001 0.00001 2.81424 R24 2.66249 0.00004 0.00000 0.00006 0.00006 2.66255 R25 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 R26 2.66249 0.00004 0.00000 0.00006 0.00006 2.66255 R27 2.30655 0.00000 0.00000 -0.00001 -0.00001 2.30654 A1 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A2 2.09277 0.00000 0.00000 0.00026 0.00026 2.09302 A3 1.68941 -0.00003 0.00000 -0.00080 -0.00080 1.68861 A4 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A5 1.71025 0.00001 0.00000 0.00084 0.00084 1.71109 A6 1.65536 0.00002 0.00000 -0.00016 -0.00016 1.65520 A7 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A8 2.06313 0.00001 0.00000 0.00014 0.00014 2.06326 A9 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A10 2.06313 0.00001 0.00000 0.00014 0.00014 2.06326 A11 2.10018 -0.00001 0.00000 -0.00005 -0.00005 2.10013 A12 2.10720 0.00000 0.00000 -0.00004 -0.00004 2.10716 A13 2.09398 0.00000 0.00000 -0.00006 -0.00006 2.09392 A14 2.09277 0.00000 0.00000 0.00026 0.00026 2.09302 A15 1.68941 -0.00003 0.00000 -0.00080 -0.00080 1.68861 A16 2.02922 0.00000 0.00000 -0.00015 -0.00015 2.02907 A17 1.71025 0.00001 0.00000 0.00084 0.00084 1.71109 A18 1.65536 0.00002 0.00000 -0.00016 -0.00016 1.65520 A19 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A20 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A21 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A22 1.85781 -0.00001 0.00000 -0.00010 -0.00010 1.85771 A23 1.90360 0.00000 0.00000 0.00017 0.00017 1.90377 A24 1.91915 0.00000 0.00000 -0.00026 -0.00026 1.91890 A25 1.74432 -0.00002 0.00000 -0.00004 -0.00004 1.74428 A26 1.98187 0.00000 0.00000 0.00012 0.00012 1.98199 A27 1.87543 0.00000 0.00000 0.00003 0.00003 1.87546 A28 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A29 1.90360 0.00000 0.00000 0.00017 0.00017 1.90377 A30 1.91915 0.00000 0.00000 -0.00026 -0.00026 1.91890 A31 1.85781 -0.00001 0.00000 -0.00010 -0.00010 1.85771 A32 1.74432 -0.00002 0.00000 -0.00004 -0.00004 1.74428 A33 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A34 1.54787 -0.00001 0.00000 -0.00116 -0.00116 1.54671 A35 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A36 2.20140 0.00000 0.00000 0.00031 0.00031 2.20170 A37 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A38 2.10314 0.00000 0.00000 0.00015 0.00015 2.10329 A39 1.87751 0.00000 0.00000 0.00006 0.00006 1.87757 A40 1.54787 -0.00001 0.00000 -0.00116 -0.00116 1.54671 A41 1.74548 0.00000 0.00000 0.00024 0.00024 1.74572 A42 2.20140 0.00000 0.00000 0.00031 0.00031 2.20170 A43 1.86745 0.00000 0.00000 0.00003 0.00003 1.86748 A44 2.10314 0.00000 0.00000 0.00015 0.00015 2.10329 A45 1.82454 0.00000 0.00000 0.00098 0.00098 1.82552 A46 1.82454 0.00000 0.00000 0.00098 0.00098 1.82552 A47 1.90278 -0.00002 0.00000 -0.00005 -0.00005 1.90272 A48 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A49 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A50 1.90278 -0.00002 0.00000 -0.00005 -0.00005 1.90272 A51 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A52 2.02835 0.00002 0.00000 0.00004 0.00004 2.02839 A53 1.88428 0.00003 0.00000 0.00005 0.00005 1.88433 D1 -0.01898 0.00000 0.00000 0.00053 0.00053 -0.01845 D2 2.95270 0.00001 0.00000 0.00087 0.00087 2.95357 D3 2.72273 0.00000 0.00000 0.00065 0.00065 2.72339 D4 -0.58877 0.00002 0.00000 0.00100 0.00100 -0.58778 D5 -1.82220 0.00000 0.00000 0.00004 0.00004 -1.82216 D6 1.14948 0.00002 0.00000 0.00038 0.00038 1.14986 D7 -1.54357 -0.00002 0.00000 -0.00127 -0.00127 -1.54484 D8 2.72332 -0.00001 0.00000 -0.00118 -0.00118 2.72214 D9 0.56316 -0.00002 0.00000 -0.00095 -0.00095 0.56220 D10 1.21248 -0.00001 0.00000 -0.00114 -0.00114 1.21134 D11 -0.80381 -0.00001 0.00000 -0.00105 -0.00105 -0.80486 D12 -2.96398 -0.00001 0.00000 -0.00082 -0.00082 -2.96479 D13 2.98198 0.00001 0.00000 -0.00030 -0.00030 2.98168 D14 0.96569 0.00002 0.00000 -0.00020 -0.00020 0.96548 D15 -1.19448 0.00001 0.00000 0.00002 0.00002 -1.19446 D16 -1.00384 -0.00001 0.00000 -0.00019 -0.00019 -1.00402 D17 3.05073 0.00000 0.00000 -0.00008 -0.00008 3.05064 D18 0.94302 0.00000 0.00000 -0.00003 -0.00003 0.94299 D19 -3.12715 -0.00001 0.00000 -0.00013 -0.00013 -3.12728 D20 0.92741 0.00000 0.00000 -0.00003 -0.00003 0.92739 D21 -1.18029 0.00000 0.00000 0.00002 0.00002 -1.18027 D22 1.10682 -0.00001 0.00000 -0.00009 -0.00009 1.10674 D23 -1.12180 0.00000 0.00000 0.00001 0.00001 -1.12178 D24 3.05368 -0.00001 0.00000 0.00006 0.00006 3.05374 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97239 -0.00002 0.00000 -0.00034 -0.00034 -2.97273 D27 2.97239 0.00002 0.00000 0.00034 0.00034 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95270 -0.00001 0.00000 -0.00087 -0.00087 -2.95357 D30 0.58877 -0.00002 0.00000 -0.00100 -0.00100 0.58778 D31 -1.14948 -0.00002 0.00000 -0.00038 -0.00038 -1.14986 D32 0.01898 0.00000 0.00000 -0.00053 -0.00053 0.01845 D33 -2.72273 0.00000 0.00000 -0.00065 -0.00065 -2.72339 D34 1.82220 0.00000 0.00000 -0.00004 -0.00004 1.82216 D35 -0.56316 0.00002 0.00000 0.00095 0.00095 -0.56220 D36 1.54357 0.00002 0.00000 0.00127 0.00127 1.54484 D37 -2.72332 0.00001 0.00000 0.00118 0.00118 -2.72214 D38 2.96398 0.00001 0.00000 0.00082 0.00082 2.96479 D39 -1.21248 0.00001 0.00000 0.00114 0.00114 -1.21134 D40 0.80381 0.00001 0.00000 0.00105 0.00105 0.80486 D41 1.19448 -0.00001 0.00000 -0.00002 -0.00002 1.19446 D42 -2.98198 -0.00001 0.00000 0.00030 0.00030 -2.98168 D43 -0.96569 -0.00002 0.00000 0.00020 0.00020 -0.96548 D44 1.00384 0.00001 0.00000 0.00019 0.00019 1.00402 D45 -3.05073 0.00000 0.00000 0.00008 0.00008 -3.05064 D46 -0.94302 0.00000 0.00000 0.00003 0.00003 -0.94299 D47 3.12715 0.00001 0.00000 0.00013 0.00013 3.12728 D48 -0.92741 0.00000 0.00000 0.00003 0.00003 -0.92739 D49 1.18029 0.00000 0.00000 -0.00002 -0.00002 1.18027 D50 -1.10682 0.00001 0.00000 0.00009 0.00009 -1.10674 D51 1.12180 0.00000 0.00000 -0.00001 -0.00001 1.12178 D52 -3.05368 0.00001 0.00000 -0.00006 -0.00006 -3.05374 D53 -0.59037 0.00001 0.00000 0.00039 0.00039 -0.58997 D54 -2.61774 0.00001 0.00000 0.00040 0.00040 -2.61735 D55 1.60582 0.00002 0.00000 0.00038 0.00038 1.60620 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09079 0.00000 0.00000 -0.00025 -0.00025 -2.09103 D58 2.16132 0.00000 0.00000 -0.00008 -0.00008 2.16125 D59 2.09079 0.00000 0.00000 0.00025 0.00025 2.09103 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03108 0.00001 0.00000 0.00017 0.00017 -2.03091 D62 -2.16132 0.00000 0.00000 0.00008 0.00008 -2.16125 D63 2.03108 -0.00001 0.00000 -0.00017 -0.00017 2.03091 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.35028 0.00000 0.00000 -0.00109 -0.00109 -0.35137 D66 0.59037 -0.00001 0.00000 -0.00039 -0.00039 0.58997 D67 -1.60582 -0.00002 0.00000 -0.00038 -0.00038 -1.60620 D68 2.61774 -0.00001 0.00000 -0.00040 -0.00040 2.61735 D69 0.35028 0.00000 0.00000 0.00109 0.00109 0.35137 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77362 0.00001 0.00000 0.00134 0.00134 -1.77228 D72 1.86234 0.00000 0.00000 0.00031 0.00031 1.86265 D73 1.77362 -0.00001 0.00000 -0.00134 -0.00134 1.77228 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64722 -0.00001 0.00000 -0.00103 -0.00103 -2.64825 D76 -1.86234 0.00000 0.00000 -0.00031 -0.00031 -1.86265 D77 2.64722 0.00001 0.00000 0.00103 0.00103 2.64825 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67642 0.00001 0.00000 0.00066 0.00067 0.67708 D80 -1.25963 0.00001 0.00000 0.00140 0.00140 -1.25822 D81 2.43660 0.00000 0.00000 0.00027 0.00027 2.43686 D82 -1.94868 -0.00001 0.00000 -0.00054 -0.00053 -1.94921 D83 1.20304 0.00000 0.00000 -0.00050 -0.00050 1.20254 D84 0.00602 -0.00001 0.00000 -0.00036 -0.00036 0.00566 D85 -3.12545 0.00000 0.00000 -0.00033 -0.00033 -3.12577 D86 2.68670 0.00000 0.00000 0.00066 0.00066 2.68735 D87 -0.44477 0.00001 0.00000 0.00069 0.00069 -0.44408 D88 -0.67642 -0.00001 0.00000 -0.00066 -0.00067 -0.67708 D89 1.25963 -0.00001 0.00000 -0.00140 -0.00140 1.25822 D90 -2.43660 0.00000 0.00000 -0.00027 -0.00027 -2.43686 D91 1.94868 0.00001 0.00000 0.00054 0.00053 1.94921 D92 -1.20304 0.00000 0.00000 0.00050 0.00050 -1.20254 D93 -0.00602 0.00001 0.00000 0.00036 0.00036 -0.00566 D94 3.12545 0.00000 0.00000 0.00033 0.00033 3.12577 D95 -2.68670 0.00000 0.00000 -0.00066 -0.00066 -2.68735 D96 0.44477 -0.00001 0.00000 -0.00069 -0.00069 0.44408 D97 0.00979 -0.00001 0.00000 -0.00058 -0.00058 0.00921 D98 -3.12379 -0.00001 0.00000 -0.00056 -0.00056 -3.12435 D99 -0.00979 0.00001 0.00000 0.00058 0.00058 -0.00921 D100 3.12379 0.00001 0.00000 0.00056 0.00056 3.12435 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001824 0.001800 NO RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-3.344077D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296728 1.303443 1.357259 2 6 0 1.435923 0.846252 0.698621 3 1 0 0.191507 1.153342 2.444277 4 1 0 2.245573 0.349282 1.254390 5 6 0 1.435923 0.846252 -0.698621 6 6 0 0.296728 1.303443 -1.357259 7 1 0 2.245573 0.349282 -1.254390 8 1 0 0.191507 1.153342 -2.444277 9 6 0 -0.516190 2.401577 0.761483 10 1 0 -0.088732 3.376223 1.129564 11 1 0 -1.570144 2.352220 1.144359 12 6 0 -0.516190 2.401577 -0.761483 13 1 0 -0.088732 3.376223 -1.129564 14 1 0 -1.570144 2.352220 -1.144359 15 6 0 -1.026126 -0.277554 0.704244 16 6 0 -1.026126 -0.277554 -0.704244 17 1 0 -1.802622 0.141871 1.348940 18 1 0 -1.802622 0.141871 -1.348940 19 6 0 -0.243025 -1.467094 -1.139616 20 6 0 -0.243025 -1.467094 1.139616 21 8 0 0.218831 -2.154944 0.000000 22 8 0 0.058175 -1.949550 2.219570 23 8 0 0.058175 -1.949550 -2.219570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 H 1.102366 2.165685 0.000000 4 H 2.172326 1.100631 2.506298 0.000000 5 C 2.394459 1.397242 3.394214 2.171811 0.000000 6 C 2.714518 2.394459 3.805953 3.395457 1.393052 7 H 3.395457 2.171811 4.306487 2.508779 1.100631 8 H 3.805953 3.394214 4.888554 4.306487 2.165685 9 C 1.490531 2.496745 2.211498 3.475946 2.891658 10 H 2.120576 2.985137 2.597731 3.824517 3.473844 11 H 2.151853 3.391617 2.496099 4.310865 3.834183 12 C 2.521071 2.891658 3.512239 3.987855 2.496745 13 H 3.260259 3.473844 4.218065 4.504951 2.985137 14 H 3.292907 3.834183 4.173612 4.932084 3.391617 15 C 2.162388 2.706411 2.560822 3.376329 3.048386 16 C 2.915354 3.048386 3.666508 3.864348 2.706411 17 H 2.399289 3.377461 2.489857 4.054607 3.895745 18 H 3.616632 3.895745 4.403194 4.817491 3.377461 19 C 3.768500 3.398463 4.460919 3.901743 2.892216 20 C 2.831003 2.892216 2.959332 3.083101 3.398463 21 O 3.716000 3.313089 4.113392 3.457213 3.313089 22 O 3.373789 3.468139 3.113874 3.316762 4.269724 23 O 4.840721 4.269724 5.603320 4.705076 3.468139 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102366 2.506298 0.000000 9 C 2.521071 3.987855 3.512239 0.000000 10 H 3.260259 4.504951 4.218065 1.126117 0.000000 11 H 3.292907 4.932084 4.173612 1.122430 1.800939 12 C 1.490531 3.475946 2.211498 1.522966 2.169957 13 H 2.120576 3.824517 2.597731 2.169957 2.259128 14 H 2.151853 4.310865 2.496099 2.178414 2.900670 15 C 2.915354 3.864348 3.666508 2.727829 3.796010 16 C 2.162388 3.376329 2.560822 3.096148 4.194239 17 H 3.616632 4.817491 4.403194 2.665761 3.666957 18 H 2.399289 4.054607 2.489857 3.348889 4.420569 19 C 2.831003 3.083101 2.959332 4.319191 5.350767 20 C 3.768500 3.901743 4.460919 3.896693 4.845785 21 O 3.716000 3.457213 4.113392 4.677819 5.653700 22 O 4.840721 4.705076 5.603320 4.624740 5.438157 23 O 3.373789 3.316762 3.113874 5.305552 6.293023 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288718 1.122430 1.800939 0.000000 15 C 2.721281 3.096148 4.194239 3.260215 0.000000 16 C 3.260215 2.727829 3.796010 2.721281 1.408489 17 H 2.231937 3.348889 4.420569 3.340094 1.092929 18 H 3.340094 2.665761 3.666957 2.231937 2.234821 19 C 4.643808 3.896693 4.845785 4.043320 2.329823 20 C 4.043320 4.319191 5.350767 4.643808 1.489229 21 O 4.982421 4.677819 5.653700 4.982421 2.360185 22 O 4.723636 5.305552 6.293023 5.698480 2.503497 23 O 5.698480 4.624740 5.438157 4.723636 3.538358 16 17 18 19 20 16 C 0.000000 17 H 2.234821 0.000000 18 H 1.092929 2.697879 0.000000 19 C 1.489229 3.348734 2.250540 0.000000 20 C 2.329823 2.250540 3.348734 2.279232 0.000000 21 O 2.360185 3.343841 3.343841 1.408961 1.408961 22 O 3.538358 2.931656 4.535512 3.406995 1.220568 23 O 2.503497 4.535512 2.931656 1.220568 3.406995 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234835 4.439141 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296931 1.303470 1.357259 2 6 0 1.436054 0.846099 0.698621 3 1 0 0.191686 1.153386 2.444277 4 1 0 2.245624 0.349001 1.254390 5 6 0 1.436054 0.846099 -0.698621 6 6 0 0.296931 1.303470 -1.357259 7 1 0 2.245624 0.349001 -1.254390 8 1 0 0.191686 1.153386 -2.444277 9 6 0 -0.515814 2.401733 0.761483 10 1 0 -0.088202 3.376311 1.129564 11 1 0 -1.569775 2.352543 1.144359 12 6 0 -0.515814 2.401733 -0.761483 13 1 0 -0.088202 3.376311 -1.129564 14 1 0 -1.569775 2.352543 -1.144359 15 6 0 -1.026174 -0.277317 0.704244 16 6 0 -1.026174 -0.277317 -0.704244 17 1 0 -1.802603 0.142231 1.348940 18 1 0 -1.802603 0.142231 -1.348940 19 6 0 -0.243260 -1.466981 -1.139616 20 6 0 -0.243260 -1.466981 1.139616 21 8 0 0.218487 -2.154904 0.000000 22 8 0 0.057863 -1.949485 2.219570 23 8 0 0.057863 -1.949485 -2.219570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580961 0.6509524 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 32 symmetry adapted basis functions of A' symmetry. There are 30 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 468.6221156878 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= T EigKep= 7.07D-01 NBF= 32 30 NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 32 30 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Diels-Alder\Maleic Anhydride\Maleic_TS_Opt_B1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000075 Ang= 0.01 deg. Initial guess 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") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915792. 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. Fock symm off for IB=2 I1= 1 I= 33 J= 20 Cut=1.00D-07 Err=8.41D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.515048024941E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000190 0.000000022 0.000000097 2 6 -0.000000020 -0.000000048 -0.000000003 3 1 0.000000035 0.000000005 0.000000018 4 1 0.000000002 0.000000017 -0.000000002 5 6 -0.000000020 -0.000000048 0.000000003 6 6 0.000000190 0.000000022 -0.000000097 7 1 0.000000002 0.000000017 0.000000002 8 1 0.000000035 0.000000005 -0.000000018 9 6 -0.000000068 0.000000091 -0.000000069 10 1 -0.000000010 0.000000008 -0.000000001 11 1 -0.000000051 0.000000026 -0.000000031 12 6 -0.000000068 0.000000091 0.000000069 13 1 -0.000000010 0.000000008 0.000000001 14 1 -0.000000051 0.000000026 0.000000031 15 6 -0.000000087 -0.000000069 0.000000088 16 6 -0.000000087 -0.000000069 -0.000000088 17 1 0.000000013 -0.000000019 0.000000054 18 1 0.000000013 -0.000000019 -0.000000054 19 6 0.000000007 -0.000000011 -0.000000049 20 6 0.000000007 -0.000000011 0.000000049 21 8 -0.000000043 -0.000000053 0.000000000 22 8 0.000000011 0.000000006 -0.000000003 23 8 0.000000011 0.000000006 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000190 RMS 0.000000054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000028 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06210 0.00092 0.00263 0.00656 0.00733 Eigenvalues --- 0.00816 0.00981 0.01139 0.01258 0.01489 Eigenvalues --- 0.01608 0.01775 0.02127 0.02239 0.02267 Eigenvalues --- 0.02536 0.02647 0.03222 0.03340 0.03473 Eigenvalues --- 0.03497 0.03685 0.03720 0.03777 0.04420 Eigenvalues --- 0.04543 0.04907 0.05734 0.05812 0.06193 Eigenvalues --- 0.06451 0.08528 0.10443 0.11019 0.11158 Eigenvalues --- 0.11941 0.13639 0.15132 0.16520 0.23260 Eigenvalues --- 0.28656 0.29068 0.29124 0.29640 0.32786 Eigenvalues --- 0.32846 0.34149 0.34418 0.35234 0.35554 Eigenvalues --- 0.35652 0.36190 0.36856 0.37179 0.38936 Eigenvalues --- 0.39813 0.41078 0.49397 0.53194 0.59901 Eigenvalues --- 0.66830 1.17463 1.18320 Eigenvectors required to have negative eigenvalues: R4 R11 R19 R6 R1 1 0.54661 0.54661 -0.13875 0.12434 -0.12309 R7 D77 D75 D4 D30 1 -0.12309 0.12202 -0.12202 0.11788 -0.11788 RFO step: Lambda0=3.460148834D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.15D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R5 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R6 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R7 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R11 4.08632 0.00000 0.00000 0.00000 0.00000 4.08632 R12 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R13 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R14 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R15 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R16 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R18 4.21775 0.00000 0.00000 0.00000 0.00000 4.21775 R19 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R20 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R21 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R26 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R27 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A3 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A4 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A5 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A6 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A7 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A8 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A12 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A13 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A14 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A15 1.68861 0.00000 0.00000 0.00000 0.00000 1.68861 A16 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A17 1.71109 0.00000 0.00000 0.00000 0.00000 1.71110 A18 1.65520 0.00000 0.00000 0.00000 0.00000 1.65520 A19 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A20 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A21 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A22 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A25 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A26 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A27 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A28 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A29 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A30 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 A33 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A34 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A35 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A36 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A37 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A38 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A39 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A40 1.54671 0.00000 0.00000 0.00000 0.00000 1.54671 A41 1.74572 0.00000 0.00000 0.00000 0.00000 1.74572 A42 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A43 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A44 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A45 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A46 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A49 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A50 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A51 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A52 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A53 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 D1 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D2 2.95357 0.00000 0.00000 0.00000 0.00000 2.95357 D3 2.72339 0.00000 0.00000 0.00000 0.00000 2.72339 D4 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D5 -1.82216 0.00000 0.00000 0.00000 0.00000 -1.82216 D6 1.14986 0.00000 0.00000 0.00000 0.00000 1.14986 D7 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D8 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D9 0.56220 0.00000 0.00000 0.00000 0.00000 0.56220 D10 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D11 -0.80486 0.00000 0.00000 0.00000 0.00000 -0.80486 D12 -2.96479 0.00000 0.00000 0.00000 0.00000 -2.96480 D13 2.98168 0.00000 0.00000 0.00000 0.00000 2.98168 D14 0.96548 0.00000 0.00000 0.00000 0.00000 0.96548 D15 -1.19446 0.00000 0.00000 0.00000 0.00000 -1.19446 D16 -1.00402 0.00000 0.00000 0.00000 0.00000 -1.00402 D17 3.05064 0.00000 0.00000 0.00000 0.00000 3.05064 D18 0.94299 0.00000 0.00000 0.00000 0.00000 0.94299 D19 -3.12728 0.00000 0.00000 0.00000 0.00000 -3.12728 D20 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D21 -1.18027 0.00000 0.00000 0.00000 0.00000 -1.18027 D22 1.10674 0.00000 0.00000 0.00000 0.00000 1.10674 D23 -1.12178 0.00000 0.00000 0.00000 0.00000 -1.12178 D24 3.05374 0.00000 0.00000 0.00000 0.00000 3.05374 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -2.97273 0.00000 0.00000 0.00000 0.00000 -2.97273 D27 2.97273 0.00000 0.00000 0.00000 0.00000 2.97273 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -2.95357 0.00000 0.00000 0.00000 0.00000 -2.95357 D30 0.58778 0.00000 0.00000 0.00000 0.00000 0.58778 D31 -1.14986 0.00000 0.00000 0.00000 0.00000 -1.14986 D32 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D33 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D34 1.82216 0.00000 0.00000 0.00000 0.00000 1.82216 D35 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D36 1.54484 0.00000 0.00000 0.00000 0.00000 1.54484 D37 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D38 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D39 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D40 0.80486 0.00000 0.00000 0.00000 0.00000 0.80486 D41 1.19446 0.00000 0.00000 0.00000 0.00000 1.19446 D42 -2.98168 0.00000 0.00000 0.00000 0.00000 -2.98168 D43 -0.96548 0.00000 0.00000 0.00000 0.00000 -0.96548 D44 1.00402 0.00000 0.00000 0.00000 0.00000 1.00402 D45 -3.05064 0.00000 0.00000 0.00000 0.00000 -3.05064 D46 -0.94299 0.00000 0.00000 0.00000 0.00000 -0.94299 D47 3.12728 0.00000 0.00000 0.00000 0.00000 3.12728 D48 -0.92739 0.00000 0.00000 0.00000 0.00000 -0.92739 D49 1.18027 0.00000 0.00000 0.00000 0.00000 1.18027 D50 -1.10674 0.00000 0.00000 0.00000 0.00000 -1.10674 D51 1.12178 0.00000 0.00000 0.00000 0.00000 1.12178 D52 -3.05374 0.00000 0.00000 0.00000 0.00000 -3.05374 D53 -0.58997 0.00000 0.00000 0.00000 0.00000 -0.58997 D54 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D55 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D57 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D58 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D59 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.03091 0.00000 0.00000 0.00000 0.00000 -2.03091 D62 -2.16125 0.00000 0.00000 0.00000 0.00000 -2.16125 D63 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D64 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D65 -0.35137 0.00000 0.00000 0.00000 0.00000 -0.35138 D66 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D67 -1.60620 0.00000 0.00000 0.00000 0.00000 -1.60620 D68 2.61735 0.00000 0.00000 0.00000 0.00000 2.61735 D69 0.35137 0.00000 0.00000 0.00000 0.00000 0.35138 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.77228 0.00000 0.00000 0.00000 0.00000 -1.77228 D72 1.86265 0.00000 0.00000 0.00000 0.00000 1.86266 D73 1.77228 0.00000 0.00000 0.00000 0.00000 1.77228 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.64825 0.00000 0.00000 0.00000 0.00000 -2.64825 D76 -1.86265 0.00000 0.00000 0.00000 0.00000 -1.86266 D77 2.64825 0.00000 0.00000 0.00000 0.00000 2.64825 D78 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D79 0.67708 0.00000 0.00000 0.00000 0.00000 0.67708 D80 -1.25822 0.00000 0.00000 0.00000 0.00000 -1.25822 D81 2.43686 0.00000 0.00000 0.00000 0.00000 2.43687 D82 -1.94921 0.00000 0.00000 0.00000 0.00000 -1.94921 D83 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D84 0.00566 0.00000 0.00000 0.00000 0.00000 0.00566 D85 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12578 D86 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D87 -0.44408 0.00000 0.00000 0.00000 0.00000 -0.44409 D88 -0.67708 0.00000 0.00000 0.00000 0.00000 -0.67708 D89 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D90 -2.43686 0.00000 0.00000 0.00000 0.00000 -2.43687 D91 1.94921 0.00000 0.00000 0.00000 0.00000 1.94921 D92 -1.20254 0.00000 0.00000 0.00000 0.00000 -1.20254 D93 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D94 3.12577 0.00000 0.00000 0.00000 0.00000 3.12578 D95 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D96 0.44408 0.00000 0.00000 0.00000 0.00000 0.44409 D97 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D98 -3.12435 0.00000 0.00000 0.00000 0.00000 -3.12435 D99 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D100 3.12435 0.00000 0.00000 0.00000 0.00000 3.12435 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000004 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-4.244307D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,15) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,4) 1.1006 -DE/DX = 0.0 ! ! R6 R(2,5) 1.3972 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3931 -DE/DX = 0.0 ! ! R8 R(5,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(6,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(6,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(6,16) 2.1624 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1224 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(11,17) 2.2319 -DE/DX = 0.0 ! ! R16 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R17 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(14,18) 2.2319 -DE/DX = 0.0 ! ! R19 R(15,16) 1.4085 -DE/DX = 0.0 ! ! R20 R(15,17) 1.0929 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R23 R(16,19) 1.4892 -DE/DX = 0.0 ! ! R24 R(19,21) 1.409 -DE/DX = 0.0 ! ! R25 R(19,23) 1.2206 -DE/DX = 0.0 ! ! R26 R(20,21) 1.409 -DE/DX = 0.0 ! ! R27 R(20,22) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9727 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.9215 -DE/DX = 0.0 ! ! A3 A(2,1,15) 96.7502 -DE/DX = 0.0 ! ! A4 A(3,1,9) 116.2572 -DE/DX = 0.0 ! ! A5 A(3,1,15) 98.0385 -DE/DX = 0.0 ! ! A6 A(9,1,15) 94.836 -DE/DX = 0.0 ! ! A7 A(1,2,4) 120.7315 -DE/DX = 0.0 ! ! A8 A(1,2,5) 118.2163 -DE/DX = 0.0 ! ! A9 A(4,2,5) 120.3283 -DE/DX = 0.0 ! ! A10 A(2,5,6) 118.2163 -DE/DX = 0.0 ! ! A11 A(2,5,7) 120.3283 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7315 -DE/DX = 0.0 ! ! A13 A(5,6,8) 119.9727 -DE/DX = 0.0 ! ! A14 A(5,6,12) 119.9215 -DE/DX = 0.0 ! ! A15 A(5,6,16) 96.7502 -DE/DX = 0.0 ! ! A16 A(8,6,12) 116.2572 -DE/DX = 0.0 ! ! A17 A(8,6,16) 98.0385 -DE/DX = 0.0 ! ! A18 A(12,6,16) 94.836 -DE/DX = 0.0 ! ! A19 A(1,9,10) 107.456 -DE/DX = 0.0 ! ! A20 A(1,9,11) 110.0826 -DE/DX = 0.0 ! ! A21 A(1,9,12) 113.5599 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4388 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.0782 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.9447 -DE/DX = 0.0 ! ! A25 A(9,11,17) 99.9401 -DE/DX = 0.0 ! ! A26 A(6,12,9) 113.5599 -DE/DX = 0.0 ! ! A27 A(6,12,13) 107.456 -DE/DX = 0.0 ! ! A28 A(6,12,14) 110.0826 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.0782 -DE/DX = 0.0 ! ! A30 A(9,12,14) 109.9447 -DE/DX = 0.0 ! ! A31 A(13,12,14) 106.4388 -DE/DX = 0.0 ! ! A32 A(12,14,18) 99.9401 -DE/DX = 0.0 ! ! A33 A(1,15,16) 107.577 -DE/DX = 0.0 ! ! A34 A(1,15,17) 88.6201 -DE/DX = 0.0 ! ! A35 A(1,15,20) 100.0222 -DE/DX = 0.0 ! ! A36 A(16,15,17) 126.1484 -DE/DX = 0.0 ! ! A37 A(16,15,20) 106.9985 -DE/DX = 0.0 ! ! A38 A(17,15,20) 120.5096 -DE/DX = 0.0 ! ! A39 A(6,16,15) 107.577 -DE/DX = 0.0 ! ! A40 A(6,16,18) 88.6201 -DE/DX = 0.0 ! ! A41 A(6,16,19) 100.0222 -DE/DX = 0.0 ! ! A42 A(15,16,18) 126.1484 -DE/DX = 0.0 ! ! A43 A(15,16,19) 106.9985 -DE/DX = 0.0 ! ! A44 A(18,16,19) 120.5096 -DE/DX = 0.0 ! ! A45 A(11,17,15) 104.5947 -DE/DX = 0.0 ! ! A46 A(14,18,16) 104.5947 -DE/DX = 0.0 ! ! A47 A(16,19,21) 109.0179 -DE/DX = 0.0 ! ! A48 A(16,19,23) 134.7616 -DE/DX = 0.0 ! ! A49 A(21,19,23) 116.2183 -DE/DX = 0.0 ! ! A50 A(15,20,21) 109.0179 -DE/DX = 0.0 ! ! A51 A(15,20,22) 134.7616 -DE/DX = 0.0 ! ! A52 A(21,20,22) 116.2183 -DE/DX = 0.0 ! ! A53 A(19,21,20) 107.9643 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -1.0571 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.2273 -DE/DX = 0.0 ! ! D3 D(9,1,2,4) 156.0385 -DE/DX = 0.0 ! ! D4 D(9,1,2,5) -33.6771 -DE/DX = 0.0 ! ! D5 D(15,1,2,4) -104.4021 -DE/DX = 0.0 ! ! D6 D(15,1,2,5) 65.8822 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -88.513 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 155.9673 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 32.2119 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 69.4049 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -46.1149 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -169.8702 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) 170.8378 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 55.3181 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) -68.4373 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) -57.5262 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) 174.7891 -DE/DX = 0.0 ! ! D18 D(2,1,15,20) 54.0291 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) -179.1799 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) 53.1354 -DE/DX = 0.0 ! ! D21 D(3,1,15,20) -67.6245 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) 63.4113 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) -64.2734 -DE/DX = 0.0 ! ! D24 D(9,1,15,20) 174.9667 -DE/DX = 0.0 ! ! D25 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D26 D(1,2,5,7) -170.325 -DE/DX = 0.0 ! ! D27 D(4,2,5,6) 170.325 -DE/DX = 0.0 ! ! D28 D(4,2,5,7) 0.0 -DE/DX = 0.0 ! ! D29 D(2,5,6,8) -169.2273 -DE/DX = 0.0 ! ! D30 D(2,5,6,12) 33.6771 -DE/DX = 0.0 ! ! D31 D(2,5,6,16) -65.8822 -DE/DX = 0.0 ! ! D32 D(7,5,6,8) 1.0571 -DE/DX = 0.0 ! ! D33 D(7,5,6,12) -156.0385 -DE/DX = 0.0 ! ! D34 D(7,5,6,16) 104.4021 -DE/DX = 0.0 ! ! D35 D(5,6,12,9) -32.2119 -DE/DX = 0.0 ! ! D36 D(5,6,12,13) 88.513 -DE/DX = 0.0 ! ! D37 D(5,6,12,14) -155.9673 -DE/DX = 0.0 ! ! D38 D(8,6,12,9) 169.8702 -DE/DX = 0.0 ! ! D39 D(8,6,12,13) -69.4049 -DE/DX = 0.0 ! ! D40 D(8,6,12,14) 46.1149 -DE/DX = 0.0 ! ! D41 D(16,6,12,9) 68.4373 -DE/DX = 0.0 ! ! D42 D(16,6,12,13) -170.8378 -DE/DX = 0.0 ! ! D43 D(16,6,12,14) -55.3181 -DE/DX = 0.0 ! ! D44 D(5,6,16,15) 57.5262 -DE/DX = 0.0 ! ! D45 D(5,6,16,18) -174.7891 -DE/DX = 0.0 ! ! D46 D(5,6,16,19) -54.0291 -DE/DX = 0.0 ! ! D47 D(8,6,16,15) 179.1799 -DE/DX = 0.0 ! ! D48 D(8,6,16,18) -53.1354 -DE/DX = 0.0 ! ! D49 D(8,6,16,19) 67.6245 -DE/DX = 0.0 ! ! D50 D(12,6,16,15) -63.4113 -DE/DX = 0.0 ! ! D51 D(12,6,16,18) 64.2734 -DE/DX = 0.0 ! ! D52 D(12,6,16,19) -174.9667 -DE/DX = 0.0 ! ! D53 D(1,9,11,17) -33.803 -DE/DX = 0.0 ! ! D54 D(10,9,11,17) -149.9629 -DE/DX = 0.0 ! ! D55 D(12,9,11,17) 92.0287 -DE/DX = 0.0 ! ! D56 D(1,9,12,6) 0.0 -DE/DX = 0.0 ! ! D57 D(1,9,12,13) -119.8073 -DE/DX = 0.0 ! ! D58 D(1,9,12,14) 123.8303 -DE/DX = 0.0 ! ! D59 D(10,9,12,6) 119.8073 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 0.0 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -116.3623 -DE/DX = 0.0 ! ! D62 D(11,9,12,6) -123.8303 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) 116.3623 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) 0.0 -DE/DX = 0.0 ! ! D65 D(9,11,17,15) -20.1323 -DE/DX = 0.0 ! ! D66 D(6,12,14,18) 33.803 -DE/DX = 0.0 ! ! D67 D(9,12,14,18) -92.0287 -DE/DX = 0.0 ! ! D68 D(13,12,14,18) 149.9629 -DE/DX = 0.0 ! ! D69 D(12,14,18,16) 20.1323 -DE/DX = 0.0 ! ! D70 D(1,15,16,6) 0.0 -DE/DX = 0.0 ! ! D71 D(1,15,16,18) -101.5442 -DE/DX = 0.0 ! ! D72 D(1,15,16,19) 106.7222 -DE/DX = 0.0 ! ! D73 D(17,15,16,6) 101.5442 -DE/DX = 0.0 ! ! D74 D(17,15,16,18) 0.0 -DE/DX = 0.0 ! ! D75 D(17,15,16,19) -151.7336 -DE/DX = 0.0 ! ! D76 D(20,15,16,6) -106.7222 -DE/DX = 0.0 ! ! D77 D(20,15,16,18) 151.7336 -DE/DX = 0.0 ! ! D78 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D79 D(1,15,17,11) 38.7941 -DE/DX = 0.0 ! ! D80 D(16,15,17,11) -72.0909 -DE/DX = 0.0 ! ! D81 D(20,15,17,11) 139.6221 -DE/DX = 0.0 ! ! D82 D(1,15,20,21) -111.6816 -DE/DX = 0.0 ! ! D83 D(1,15,20,22) 68.9004 -DE/DX = 0.0 ! ! D84 D(16,15,20,21) 0.3244 -DE/DX = 0.0 ! ! D85 D(16,15,20,22) -179.0937 -DE/DX = 0.0 ! ! D86 D(17,15,20,21) 153.9739 -DE/DX = 0.0 ! ! D87 D(17,15,20,22) -25.4442 -DE/DX = 0.0 ! ! D88 D(6,16,18,14) -38.7941 -DE/DX = 0.0 ! ! D89 D(15,16,18,14) 72.0909 -DE/DX = 0.0 ! ! D90 D(19,16,18,14) -139.6221 -DE/DX = 0.0 ! ! D91 D(6,16,19,21) 111.6816 -DE/DX = 0.0 ! ! D92 D(6,16,19,23) -68.9004 -DE/DX = 0.0 ! ! D93 D(15,16,19,21) -0.3244 -DE/DX = 0.0 ! ! D94 D(15,16,19,23) 179.0937 -DE/DX = 0.0 ! ! D95 D(18,16,19,21) -153.9739 -DE/DX = 0.0 ! ! D96 D(18,16,19,23) 25.4442 -DE/DX = 0.0 ! ! D97 D(16,19,21,20) 0.5275 -DE/DX = 0.0 ! ! D98 D(23,19,21,20) -179.0119 -DE/DX = 0.0 ! ! D99 D(15,20,21,19) -0.5275 -DE/DX = 0.0 ! ! D100 D(22,20,21,19) 179.0119 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296728 1.303443 1.357259 2 6 0 1.435923 0.846252 0.698621 3 1 0 0.191507 1.153342 2.444277 4 1 0 2.245573 0.349282 1.254390 5 6 0 1.435923 0.846252 -0.698621 6 6 0 0.296728 1.303443 -1.357259 7 1 0 2.245573 0.349282 -1.254390 8 1 0 0.191507 1.153342 -2.444277 9 6 0 -0.516190 2.401577 0.761483 10 1 0 -0.088732 3.376223 1.129564 11 1 0 -1.570144 2.352220 1.144359 12 6 0 -0.516190 2.401577 -0.761483 13 1 0 -0.088732 3.376223 -1.129564 14 1 0 -1.570144 2.352220 -1.144359 15 6 0 -1.026126 -0.277554 0.704244 16 6 0 -1.026126 -0.277554 -0.704244 17 1 0 -1.802622 0.141871 1.348940 18 1 0 -1.802622 0.141871 -1.348940 19 6 0 -0.243025 -1.467094 -1.139616 20 6 0 -0.243025 -1.467094 1.139616 21 8 0 0.218831 -2.154944 0.000000 22 8 0 0.058175 -1.949550 2.219570 23 8 0 0.058175 -1.949550 -2.219570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393052 0.000000 3 H 1.102366 2.165685 0.000000 4 H 2.172326 1.100631 2.506298 0.000000 5 C 2.394459 1.397242 3.394214 2.171811 0.000000 6 C 2.714518 2.394459 3.805953 3.395457 1.393052 7 H 3.395457 2.171811 4.306487 2.508779 1.100631 8 H 3.805953 3.394214 4.888554 4.306487 2.165685 9 C 1.490531 2.496745 2.211498 3.475946 2.891658 10 H 2.120576 2.985137 2.597731 3.824517 3.473844 11 H 2.151853 3.391617 2.496099 4.310865 3.834183 12 C 2.521071 2.891658 3.512239 3.987855 2.496745 13 H 3.260259 3.473844 4.218065 4.504951 2.985137 14 H 3.292907 3.834183 4.173612 4.932084 3.391617 15 C 2.162388 2.706411 2.560822 3.376329 3.048386 16 C 2.915354 3.048386 3.666508 3.864348 2.706411 17 H 2.399289 3.377461 2.489857 4.054607 3.895745 18 H 3.616632 3.895745 4.403194 4.817491 3.377461 19 C 3.768500 3.398463 4.460919 3.901743 2.892216 20 C 2.831003 2.892216 2.959332 3.083101 3.398463 21 O 3.716000 3.313089 4.113392 3.457213 3.313089 22 O 3.373789 3.468139 3.113874 3.316762 4.269724 23 O 4.840721 4.269724 5.603320 4.705076 3.468139 6 7 8 9 10 6 C 0.000000 7 H 2.172326 0.000000 8 H 1.102366 2.506298 0.000000 9 C 2.521071 3.987855 3.512239 0.000000 10 H 3.260259 4.504951 4.218065 1.126117 0.000000 11 H 3.292907 4.932084 4.173612 1.122430 1.800939 12 C 1.490531 3.475946 2.211498 1.522966 2.169957 13 H 2.120576 3.824517 2.597731 2.169957 2.259128 14 H 2.151853 4.310865 2.496099 2.178414 2.900670 15 C 2.915354 3.864348 3.666508 2.727829 3.796010 16 C 2.162388 3.376329 2.560822 3.096148 4.194239 17 H 3.616632 4.817491 4.403194 2.665761 3.666957 18 H 2.399289 4.054607 2.489857 3.348889 4.420569 19 C 2.831003 3.083101 2.959332 4.319191 5.350767 20 C 3.768500 3.901743 4.460919 3.896693 4.845785 21 O 3.716000 3.457213 4.113392 4.677819 5.653700 22 O 4.840721 4.705076 5.603320 4.624740 5.438157 23 O 3.373789 3.316762 3.113874 5.305552 6.293023 11 12 13 14 15 11 H 0.000000 12 C 2.178414 0.000000 13 H 2.900670 1.126117 0.000000 14 H 2.288718 1.122430 1.800939 0.000000 15 C 2.721281 3.096148 4.194239 3.260215 0.000000 16 C 3.260215 2.727829 3.796010 2.721281 1.408489 17 H 2.231937 3.348889 4.420569 3.340094 1.092929 18 H 3.340094 2.665761 3.666957 2.231937 2.234821 19 C 4.643808 3.896693 4.845785 4.043320 2.329823 20 C 4.043320 4.319191 5.350767 4.643808 1.489229 21 O 4.982421 4.677819 5.653700 4.982421 2.360185 22 O 4.723636 5.305552 6.293023 5.698480 2.503497 23 O 5.698480 4.624740 5.438157 4.723636 3.538358 16 17 18 19 20 16 C 0.000000 17 H 2.234821 0.000000 18 H 1.092929 2.697879 0.000000 19 C 1.489229 3.348734 2.250540 0.000000 20 C 2.329823 2.250540 3.348734 2.279232 0.000000 21 O 2.360185 3.343841 3.343841 1.408961 1.408961 22 O 3.538358 2.931656 4.535512 3.406995 1.220568 23 O 2.503497 4.535512 2.931656 1.220568 3.406995 21 22 23 21 O 0.000000 22 O 2.234835 0.000000 23 O 2.234835 4.439141 0.000000 Stoichiometry C10H10O3 Framework group CS[SG(O),X(C10H10O2)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.296931 1.303470 1.357259 2 6 0 1.436054 0.846099 0.698621 3 1 0 0.191686 1.153386 2.444277 4 1 0 2.245624 0.349001 1.254390 5 6 0 1.436054 0.846099 -0.698621 6 6 0 0.296931 1.303470 -1.357259 7 1 0 2.245624 0.349001 -1.254390 8 1 0 0.191686 1.153386 -2.444277 9 6 0 -0.515814 2.401733 0.761483 10 1 0 -0.088202 3.376311 1.129564 11 1 0 -1.569775 2.352543 1.144359 12 6 0 -0.515814 2.401733 -0.761483 13 1 0 -0.088202 3.376311 -1.129564 14 1 0 -1.569775 2.352543 -1.144359 15 6 0 -1.026174 -0.277317 0.704244 16 6 0 -1.026174 -0.277317 -0.704244 17 1 0 -1.802603 0.142231 1.348940 18 1 0 -1.802603 0.142231 -1.348940 19 6 0 -0.243260 -1.466981 -1.139616 20 6 0 -0.243260 -1.466981 1.139616 21 8 0 0.218487 -2.154904 0.000000 22 8 0 0.057863 -1.949485 2.219570 23 8 0 0.057863 -1.949485 -2.219570 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578007 0.8580961 0.6509524 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A") (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150354 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861276 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847285 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150354 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.083420 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861276 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140039 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900622 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140039 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909897 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.206894 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206894 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.826732 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.678884 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678884 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258664 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265265 Mulliken charges: 1 1 C -0.083420 2 C -0.150354 3 H 0.138724 4 H 0.152715 5 C -0.150354 6 C -0.083420 7 H 0.152715 8 H 0.138724 9 C -0.140039 10 H 0.099378 11 H 0.090103 12 C -0.140039 13 H 0.099378 14 H 0.090103 15 C -0.206894 16 C -0.206894 17 H 0.173268 18 H 0.173268 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055304 2 C 0.002361 5 C 0.002361 6 C 0.055304 9 C 0.049443 12 C 0.049443 15 C -0.033626 16 C -0.033626 19 C 0.321116 20 C 0.321116 21 O -0.258664 22 O -0.265265 23 O -0.265265 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9278 Y= 5.8572 Z= 0.0000 Tot= 6.1663 N-N= 4.686221156878D+02 E-N=-8.394476348261D+02 KE=-4.711706058743D+01 Symmetry A' KE=-2.849525772696D+01 Symmetry A" KE=-1.862180286047D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C10H10O3|STH13|08-Dec-2015 |0||# opt=(calcfc,ts) am1 geom=connectivity||Title Card Required||0,1| C,0.2967278384,1.3034429455,1.3572589709|C,1.4359233989,0.8462519758,0 .6986210398|H,0.1915072729,1.1533423993,2.4442771916|H,2.2455725021,0. 3492822366,1.2543896372|C,1.4359233989,0.8462519758,-0.6986210398|C,0. 2967278384,1.3034429455,-1.3572589709|H,2.2455725021,0.3492822366,-1.2 543896372|H,0.1915072729,1.1533423993,-2.4442771916|C,-0.5161902853,2. 4015766732,0.7614828981|H,-0.0887324993,3.3762231009,1.129563983|H,-1. 5701439538,2.352220492,1.1443591812|C,-0.5161902853,2.4015766732,-0.76 14828981|H,-0.0887324993,3.3762231009,-1.129563983|H,-1.5701439538,2.3 52220492,-1.1443591812|C,-1.0261264354,-0.2775535895,0.7042444055|C,-1 .0261264354,-0.2775535895,-0.7042444055|H,-1.8026218769,0.1418712271,1 .3489395894|H,-1.8026218769,0.1418712271,-1.3489395894|C,-0.2430246225 ,-1.4670943384,-1.139615842|C,-0.2430246225,-1.4670943384,1.139615842| O,0.2188313165,-2.1549438684,0.|O,0.0581750023,-1.9495501885,2.2195703 813|O,0.0581750023,-1.9495501885,-2.2195703813||Version=EM64W-G09RevD. 01|State=1-A'|HF=-0.0515048|RMSD=9.319e-009|RMSF=5.410e-008|Dipole=-0. 7588177,2.3042625,0.|PG=CS [SG(O1),X(C10H10O2)]||@ THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 15:39:28 2015.