Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3460. 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 13-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.c hk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=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=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-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 2.30679 0.69776 -0.66377 C 1.37098 1.35531 0.13385 C 1.37034 -1.35568 0.13459 C 2.30653 -0.699 -0.66331 H 2.91522 1.25365 -1.39156 H 2.91488 -1.25557 -1.39064 H 1.21135 -2.44151 0.03136 H 1.21241 2.44114 0.03003 C 0.96559 -0.76078 1.43907 H -0.04544 -1.14513 1.74487 H 1.69221 -1.13052 2.21595 C 0.96633 0.76131 1.43876 H -0.04415 1.14678 1.74496 H 1.69378 1.13065 2.21508 C -1.4254 -1.13966 -0.23836 C -0.29228 -0.70517 -1.09973 C -0.292 0.70493 -1.09987 C -1.42488 1.13998 -0.23845 O -2.07726 0.00034 0.27406 H 0.06596 -1.34724 -1.9079 H 0.06625 1.34664 -1.90831 O -1.88654 -2.21848 0.09801 O -1.8855 2.21904 0.09788 Add virtual bond connecting atoms C16 and C3 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and C2 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.4898 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4898 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.1705 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4882 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2205 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4882 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1157 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7708 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3921 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.4789 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.6907 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7372 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 115.862 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 97.5522 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 99.8054 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.4768 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.6961 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 92.7362 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 115.8611 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 97.5558 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 99.7968 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1164 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.39 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7721 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.2461 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 107.3163 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 113.5171 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2844 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0254 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1563 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 113.5174 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.2471 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 107.3129 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0259 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1553 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2872 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0502 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 134.8503 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 116.0994 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.5897 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 107.4345 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 89.6193 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.9874 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4124 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.9818 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 107.4429 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.5928 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 89.6198 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9854 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9785 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4116 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0511 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 134.8501 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 116.0987 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9172 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -168.9704 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 34.3629 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -68.5531 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 1.3357 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -155.331 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 101.7529 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0095 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3538 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3347 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0096 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -32.9036 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -156.8613 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 87.7925 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 169.3892 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.4315 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.9147 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 65.9743 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -57.9834 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -173.3296 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 59.3569 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 170.6817 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -68.5027 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) -179.4059 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,18) -68.0811 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 52.7346 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -61.4068 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 49.918 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 170.7337 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 168.9648 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) -1.341 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -34.3622 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 155.332 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 68.5443 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -101.7616 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 156.8174 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -87.8382 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 32.8613 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -45.4698 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.8746 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -169.4259 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 57.9444 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 173.2888 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -66.0117 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -170.6996 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,17) -59.3764 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 68.4844 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 68.0651 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,17) 179.3882 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -52.7509 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,15) -49.932 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,17) 61.3912 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) -170.748 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) 0.0295 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 124.1073 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -119.6226 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -124.0466 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) 0.0313 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.3014 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 119.6863 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2358 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 0.0343 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) 111.0992 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.5756 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6591 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,3) -69.0708 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 179.2545 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 26.171 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.9293 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -178.9365 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,2) 0.012 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -106.1657 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) 102.6922 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 106.1837 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0059 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.1361 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,2) -102.6621 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.1602 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0181 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,19) -111.119 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) 69.0508 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5656 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -179.2647 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.6369 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -26.1934 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9256 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 178.9403 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 2.306791 0.697758 -0.663774 2 6 0 1.370979 1.355311 0.133850 3 6 0 1.370343 -1.355684 0.134585 4 6 0 2.306527 -0.699000 -0.663311 5 1 0 2.915223 1.253648 -1.391556 6 1 0 2.914884 -1.255569 -1.390638 7 1 0 1.211349 -2.441508 0.031360 8 1 0 1.212405 2.441138 0.030034 9 6 0 0.965589 -0.760778 1.439066 10 1 0 -0.045435 -1.145134 1.744870 11 1 0 1.692214 -1.130522 2.215954 12 6 0 0.966325 0.761313 1.438763 13 1 0 -0.044154 1.146776 1.744964 14 1 0 1.693778 1.130645 2.215076 15 6 0 -1.425398 -1.139656 -0.238359 16 6 0 -0.292275 -0.705172 -1.099732 17 6 0 -0.291999 0.704928 -1.099873 18 6 0 -1.424884 1.139982 -0.238453 19 8 0 -2.077264 0.000336 0.274056 20 1 0 0.065964 -1.347240 -1.907895 21 1 0 0.066250 1.346642 -1.908309 22 8 0 -1.886542 -2.218484 0.098005 23 8 0 -1.885502 2.219037 0.097884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394390 0.000000 3 C 2.393937 2.710995 0.000000 4 C 1.396758 2.393932 1.394386 0.000000 5 H 1.099486 2.172991 3.394757 2.171102 0.000000 6 H 2.171081 3.394761 2.173001 1.099487 2.509217 7 H 3.396792 3.801555 1.102247 2.172169 4.310691 8 H 2.172193 1.102245 3.801543 3.396807 2.516076 9 C 2.889305 2.519080 1.489768 2.494378 3.983893 10 H 3.838070 3.294517 2.154478 3.395600 4.935263 11 H 3.465999 3.258483 2.118111 2.975527 4.493790 12 C 2.494304 1.489757 2.519085 2.889182 3.471499 13 H 3.395671 2.154478 3.294909 3.838278 4.313594 14 H 2.975055 2.118059 3.258049 3.465281 3.809836 15 C 4.181663 3.766049 2.828767 3.781802 5.089082 16 C 2.985534 2.921255 2.170484 2.635199 3.769639 17 C 2.635136 2.170384 2.921197 2.985622 3.266871 18 C 3.781780 2.828750 3.765740 4.181601 4.492115 19 O 4.537164 3.707559 3.707322 4.537108 5.410174 20 H 3.278896 3.629817 2.423469 2.643734 3.892236 21 H 2.643850 2.423387 3.629964 3.279255 2.896952 22 O 5.164186 4.835777 3.369430 4.524407 6.109946 23 O 4.524349 3.369271 4.835339 5.164055 5.118336 6 7 8 9 10 6 H 0.000000 7 H 2.516061 0.000000 8 H 4.310729 4.882646 0.000000 9 C 3.471569 2.206102 3.506930 0.000000 10 H 4.313594 2.489218 4.169433 1.124017 0.000000 11 H 3.810258 2.592753 4.214881 1.126166 1.800433 12 C 3.983743 3.506976 2.206102 1.522091 2.179885 13 H 4.935501 4.169953 2.489036 2.179889 2.291910 14 H 4.492916 4.214455 2.592975 2.170238 2.902607 15 C 4.492130 2.952965 4.455572 2.945186 2.416097 16 C 3.267022 2.560296 3.666020 2.833868 2.888989 17 C 3.769906 3.666034 2.560146 3.189989 3.402365 18 C 5.089183 4.455288 2.953030 3.484440 3.325388 19 O 5.410180 4.103228 4.103533 3.345967 2.757485 20 H 2.896947 2.504005 4.407006 3.515026 3.660048 21 H 3.892840 4.407227 2.503750 4.056470 4.423476 22 O 5.118296 3.106624 5.596443 3.472463 2.693310 23 O 6.110016 5.596034 3.106599 4.336679 4.173255 11 12 13 14 15 11 H 0.000000 12 C 2.170249 0.000000 13 H 2.902222 1.124014 0.000000 14 H 2.261168 1.126169 1.800465 0.000000 15 C 3.967775 3.485220 3.327037 4.571966 0.000000 16 C 3.887530 3.190393 3.403465 4.278152 1.488189 17 C 4.277930 2.833943 2.889594 3.887600 2.330084 18 C 4.571171 2.945221 2.416693 3.968116 2.279638 19 O 4.388482 3.346500 2.758882 4.389295 1.409638 20 H 4.438219 4.056694 4.424435 5.078246 2.248244 21 H 5.078351 3.515058 3.660401 4.438221 3.345956 22 O 4.298472 4.337704 4.175146 5.340163 1.220518 23 O 5.339084 3.472151 2.693173 4.298644 3.406695 16 17 18 19 20 16 C 0.000000 17 C 1.410100 0.000000 18 C 2.330064 1.488202 0.000000 19 O 2.360343 2.360361 1.409630 0.000000 20 H 1.092572 2.234375 3.346033 3.342200 0.000000 21 H 2.234341 1.092569 2.248246 3.342141 2.693882 22 O 2.503273 3.538901 3.406703 2.233950 2.931720 23 O 3.538878 2.503278 1.220513 2.233930 4.533178 21 22 23 21 H 0.000000 22 O 4.533080 0.000000 23 O 2.931760 4.437521 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306791 0.697758 -0.663774 2 6 0 1.370979 1.355311 0.133850 3 6 0 1.370343 -1.355684 0.134585 4 6 0 2.306527 -0.699000 -0.663311 5 1 0 2.915223 1.253648 -1.391556 6 1 0 2.914884 -1.255569 -1.390638 7 1 0 1.211349 -2.441508 0.031360 8 1 0 1.212405 2.441138 0.030034 9 6 0 0.965589 -0.760778 1.439066 10 1 0 -0.045435 -1.145134 1.744870 11 1 0 1.692214 -1.130522 2.215954 12 6 0 0.966325 0.761313 1.438763 13 1 0 -0.044154 1.146776 1.744964 14 1 0 1.693778 1.130645 2.215076 15 6 0 -1.425398 -1.139656 -0.238359 16 6 0 -0.292275 -0.705172 -1.099732 17 6 0 -0.291999 0.704928 -1.099873 18 6 0 -1.424884 1.139982 -0.238453 19 8 0 -2.077264 0.000336 0.274056 20 1 0 0.065964 -1.347240 -1.907895 21 1 0 0.066250 1.346642 -1.908309 22 8 0 -1.886542 -2.218484 0.098005 23 8 0 -1.885502 2.219037 0.097884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200888 0.8808154 0.6753931 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 820.6424520343 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 6.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.667306159 A.U. after 15 cycles NFock= 15 Conv=0.94D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.22D-01 1.53D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 2.82D-02 4.32D-02. 66 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 1.87D-04 1.86D-03. 66 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 4.40D-07 7.40D-05. 66 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 6.32D-10 3.51D-06. 65 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 6.51D-13 9.98D-08. 7 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 6.55D-16 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 402 with 72 vectors. 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) (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) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19952 -19.14812 -19.14811 -10.32827 -10.32825 Alpha occ. eigenvalues -- -10.23691 -10.23688 -10.23269 -10.23219 -10.21414 Alpha occ. eigenvalues -- -10.21359 -10.21295 -10.21273 -1.11783 -1.04914 Alpha occ. eigenvalues -- -1.00616 -0.88309 -0.81674 -0.77586 -0.77430 Alpha occ. eigenvalues -- -0.68318 -0.63782 -0.62541 -0.60821 -0.57444 Alpha occ. eigenvalues -- -0.53858 -0.50940 -0.49984 -0.48772 -0.46005 Alpha occ. eigenvalues -- -0.45536 -0.44644 -0.43825 -0.43437 -0.42511 Alpha occ. eigenvalues -- -0.42180 -0.40698 -0.39231 -0.37521 -0.36658 Alpha occ. eigenvalues -- -0.35437 -0.34739 -0.31013 -0.30023 -0.26825 Alpha occ. eigenvalues -- -0.25939 -0.24842 Alpha virt. eigenvalues -- -0.07477 -0.05269 0.02760 0.03765 0.06335 Alpha virt. eigenvalues -- 0.09142 0.09468 0.10288 0.11816 0.11831 Alpha virt. eigenvalues -- 0.14671 0.15009 0.16475 0.16834 0.18337 Alpha virt. eigenvalues -- 0.18632 0.20981 0.21566 0.22735 0.24224 Alpha virt. eigenvalues -- 0.27817 0.27975 0.31481 0.31860 0.38203 Alpha virt. eigenvalues -- 0.40628 0.42047 0.45317 0.45594 0.47178 Alpha virt. eigenvalues -- 0.49585 0.50702 0.53047 0.53481 0.53849 Alpha virt. eigenvalues -- 0.55347 0.58180 0.58850 0.60214 0.61780 Alpha virt. eigenvalues -- 0.62767 0.63141 0.64835 0.65626 0.66905 Alpha virt. eigenvalues -- 0.69713 0.70118 0.74152 0.76344 0.77142 Alpha virt. eigenvalues -- 0.77979 0.79360 0.80134 0.80568 0.81250 Alpha virt. eigenvalues -- 0.81679 0.82138 0.83123 0.84670 0.85382 Alpha virt. eigenvalues -- 0.85608 0.87572 0.89077 0.90743 0.93189 Alpha virt. eigenvalues -- 0.93642 0.96995 0.99197 0.99302 1.01846 Alpha virt. eigenvalues -- 1.04162 1.06570 1.08680 1.10275 1.10912 Alpha virt. eigenvalues -- 1.16135 1.16629 1.18240 1.21729 1.23646 Alpha virt. eigenvalues -- 1.25580 1.30236 1.33044 1.35120 1.39779 Alpha virt. eigenvalues -- 1.39885 1.43232 1.44026 1.47995 1.48354 Alpha virt. eigenvalues -- 1.48471 1.50489 1.51133 1.62470 1.63295 Alpha virt. eigenvalues -- 1.70233 1.71153 1.72260 1.73905 1.76389 Alpha virt. eigenvalues -- 1.76528 1.80069 1.81527 1.81608 1.84069 Alpha virt. eigenvalues -- 1.85400 1.86521 1.87014 1.87837 1.89776 Alpha virt. eigenvalues -- 1.94197 1.95164 1.97665 1.99163 2.02474 Alpha virt. eigenvalues -- 2.03043 2.04947 2.05460 2.07145 2.13517 Alpha virt. eigenvalues -- 2.13581 2.15973 2.21844 2.22118 2.26672 Alpha virt. eigenvalues -- 2.26721 2.28382 2.30267 2.31496 2.33078 Alpha virt. eigenvalues -- 2.37684 2.40096 2.42079 2.44988 2.48116 Alpha virt. eigenvalues -- 2.52390 2.54840 2.58487 2.63312 2.64324 Alpha virt. eigenvalues -- 2.65396 2.66277 2.66900 2.69083 2.70845 Alpha virt. eigenvalues -- 2.71840 2.76052 2.80802 2.87481 2.91664 Alpha virt. eigenvalues -- 2.99449 3.01929 3.11669 3.12727 3.20977 Alpha virt. eigenvalues -- 4.05600 4.12199 4.12926 4.20302 4.23146 Alpha virt. eigenvalues -- 4.32112 4.39495 4.40088 4.49626 4.55024 Alpha virt. eigenvalues -- 4.60063 4.76308 4.97902 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.908203 0.513940 -0.038169 0.548133 0.370387 -0.046132 2 C 0.513940 4.991841 -0.024106 -0.038182 -0.048844 0.005481 3 C -0.038169 -0.024106 4.991821 0.513973 0.005480 -0.048841 4 C 0.548133 -0.038182 0.513973 4.908138 -0.046127 0.370386 5 H 0.370387 -0.048844 0.005480 -0.046127 0.581268 -0.006566 6 H -0.046132 0.005481 -0.048841 0.370386 -0.006566 0.581273 7 H 0.006117 0.000228 0.364656 -0.037513 -0.000114 -0.006249 8 H -0.037514 0.364657 0.000228 0.006117 -0.006248 -0.000114 9 C -0.029770 -0.036910 0.383928 -0.032902 -0.000160 0.005022 10 H 0.000773 0.001973 -0.033694 0.003855 0.000014 -0.000162 11 H 0.002018 0.002170 -0.038936 -0.005654 0.000001 -0.000049 12 C -0.032902 0.383950 -0.036921 -0.029755 0.005022 -0.000161 13 H 0.003857 -0.033682 0.001979 0.000772 -0.000162 0.000014 14 H -0.005664 -0.038949 0.002166 0.002022 -0.000049 0.000001 15 C 0.000765 -0.000218 -0.004707 0.000835 0.000009 -0.000042 16 C -0.036660 -0.021847 0.127298 -0.021954 -0.000083 0.000833 17 C -0.021963 0.127311 -0.021853 -0.036650 0.000834 -0.000083 18 C 0.000836 -0.004715 -0.000219 0.000765 -0.000042 0.000009 19 O -0.000016 -0.001366 -0.001369 -0.000016 0.000000 0.000000 20 H -0.000327 0.001416 -0.016226 -0.006956 -0.000016 0.001214 21 H -0.006963 -0.016229 0.001417 -0.000326 0.001214 -0.000016 22 O 0.000002 0.000018 -0.000880 0.000169 0.000000 -0.000001 23 O 0.000169 -0.000879 0.000018 0.000002 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.006117 -0.037514 -0.029770 0.000773 0.002018 -0.032902 2 C 0.000228 0.364657 -0.036910 0.001973 0.002170 0.383950 3 C 0.364656 0.000228 0.383928 -0.033694 -0.038936 -0.036921 4 C -0.037513 0.006117 -0.032902 0.003855 -0.005654 -0.029755 5 H -0.000114 -0.006248 -0.000160 0.000014 0.000001 0.005022 6 H -0.006249 -0.000114 0.005022 -0.000162 -0.000049 -0.000161 7 H 0.557266 0.000000 -0.044375 -0.001125 -0.001410 0.005181 8 H 0.000000 0.557269 0.005181 -0.000154 -0.000115 -0.044374 9 C -0.044375 0.005181 5.099844 0.359662 0.372962 0.319592 10 H -0.001125 -0.000154 0.359662 0.545783 -0.031512 -0.030285 11 H -0.001410 -0.000115 0.372962 -0.031512 0.578714 -0.034201 12 C 0.005181 -0.044374 0.319592 -0.030285 -0.034201 5.099770 13 H -0.000154 -0.001131 -0.030288 -0.010407 0.003986 0.359670 14 H -0.000115 -0.001405 -0.034205 0.003990 -0.013723 0.372966 15 C -0.000143 -0.000018 -0.006537 0.010724 0.000267 0.000982 16 C -0.016039 0.001788 -0.008581 -0.011770 0.002640 -0.012696 17 C 0.001788 -0.016040 -0.012690 0.001410 0.000125 -0.008586 18 C -0.000018 -0.000144 0.000981 -0.000320 -0.000070 -0.006535 19 O 0.000074 0.000075 0.000971 -0.000433 0.000029 0.000971 20 H -0.001040 -0.000046 0.001402 0.000252 -0.000062 0.000135 21 H -0.000046 -0.001041 0.000135 -0.000032 0.000008 0.001401 22 O 0.002833 0.000000 -0.004914 0.005606 -0.000023 0.000049 23 O 0.000000 0.002833 0.000048 -0.000018 -0.000002 -0.004917 13 14 15 16 17 18 1 C 0.003857 -0.005664 0.000765 -0.036660 -0.021963 0.000836 2 C -0.033682 -0.038949 -0.000218 -0.021847 0.127311 -0.004715 3 C 0.001979 0.002166 -0.004707 0.127298 -0.021853 -0.000219 4 C 0.000772 0.002022 0.000835 -0.021954 -0.036650 0.000765 5 H -0.000162 -0.000049 0.000009 -0.000083 0.000834 -0.000042 6 H 0.000014 0.000001 -0.000042 0.000833 -0.000083 0.000009 7 H -0.000154 -0.000115 -0.000143 -0.016039 0.001788 -0.000018 8 H -0.001131 -0.001405 -0.000018 0.001788 -0.016040 -0.000144 9 C -0.030288 -0.034205 -0.006537 -0.008581 -0.012690 0.000981 10 H -0.010407 0.003990 0.010724 -0.011770 0.001410 -0.000320 11 H 0.003986 -0.013723 0.000267 0.002640 0.000125 -0.000070 12 C 0.359670 0.372966 0.000982 -0.012696 -0.008586 -0.006535 13 H 0.545772 -0.031510 -0.000319 0.001407 -0.011747 0.010713 14 H -0.031510 0.578730 -0.000069 0.000125 0.002640 0.000267 15 C -0.000319 -0.000069 4.368903 0.303232 -0.025110 -0.024137 16 C 0.001407 0.000125 0.303232 5.415911 0.346530 -0.025119 17 C -0.011747 0.002640 -0.025110 0.346530 5.415929 0.303227 18 C 0.010713 0.000267 -0.024137 -0.025119 0.303227 4.368864 19 O -0.000441 0.000029 0.208773 -0.090833 -0.090852 0.208842 20 H -0.000032 0.000008 -0.027364 0.367248 -0.030500 0.003728 21 H 0.000252 -0.000062 0.003727 -0.030499 0.367254 -0.027363 22 O -0.000017 -0.000002 0.576292 -0.066259 0.002989 0.000603 23 O 0.005617 -0.000023 0.000605 0.002988 -0.066260 0.576269 19 20 21 22 23 1 C -0.000016 -0.000327 -0.006963 0.000002 0.000169 2 C -0.001366 0.001416 -0.016229 0.000018 -0.000879 3 C -0.001369 -0.016226 0.001417 -0.000880 0.000018 4 C -0.000016 -0.006956 -0.000326 0.000169 0.000002 5 H 0.000000 -0.000016 0.001214 0.000000 -0.000001 6 H 0.000000 0.001214 -0.000016 -0.000001 0.000000 7 H 0.000074 -0.001040 -0.000046 0.002833 0.000000 8 H 0.000075 -0.000046 -0.001041 0.000000 0.002833 9 C 0.000971 0.001402 0.000135 -0.004914 0.000048 10 H -0.000433 0.000252 -0.000032 0.005606 -0.000018 11 H 0.000029 -0.000062 0.000008 -0.000023 -0.000002 12 C 0.000971 0.000135 0.001401 0.000049 -0.004917 13 H -0.000441 -0.000032 0.000252 -0.000017 0.005617 14 H 0.000029 0.000008 -0.000062 -0.000002 -0.000023 15 C 0.208773 -0.027364 0.003727 0.576292 0.000605 16 C -0.090833 0.367248 -0.030499 -0.066259 0.002988 17 C -0.090852 -0.030500 0.367254 0.002989 -0.066260 18 C 0.208842 0.003728 -0.027363 0.000603 0.576269 19 O 8.371678 0.002242 0.002242 -0.076258 -0.076265 20 H 0.002242 0.523935 -0.002980 -0.000001 -0.000023 21 H 0.002242 -0.002980 0.523926 -0.000023 -0.000001 22 O -0.076258 -0.000001 -0.000023 8.029221 -0.000044 23 O -0.076265 -0.000023 -0.000001 -0.000044 8.029245 Mulliken charges: 1 1 C -0.099121 2 C -0.127060 3 C -0.127043 4 C -0.099131 5 H 0.144185 6 H 0.144182 7 H 0.170197 8 H 0.170196 9 C -0.308399 10 H 0.185868 11 H 0.162837 12 C -0.308359 13 H 0.185852 14 H 0.162832 15 C 0.613551 16 C -0.227661 17 C -0.227701 18 C 0.613579 19 O -0.458076 20 H 0.183991 21 H 0.184005 22 O -0.469362 23 O -0.469363 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045064 2 C 0.043136 3 C 0.043155 4 C 0.045051 9 C 0.040305 12 C 0.040325 15 C 0.613551 16 C -0.043669 17 C -0.043696 18 C 0.613579 19 O -0.458076 22 O -0.469362 23 O -0.469363 APT charges: 1 1 C -0.483985 2 C -0.602874 3 C -0.602957 4 C -0.484036 5 H 0.649470 6 H 0.649509 7 H 0.500041 8 H 0.500038 9 C -0.887975 10 H 0.319352 11 H 0.599177 12 C -0.888184 13 H 0.319502 14 H 0.599165 15 C -0.391561 16 C -0.563352 17 C -0.563448 18 C -0.391432 19 O -0.104779 20 H 0.549926 21 H 0.549966 22 O 0.364281 23 O 0.364156 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.165485 2 C -0.102837 3 C -0.102916 4 C 0.165473 9 C 0.030554 12 C 0.030483 15 C -0.391561 16 C -0.013426 17 C -0.013482 18 C -0.391432 19 O -0.104779 22 O 0.364281 23 O 0.364156 Electronic spatial extent (au): = 1860.8116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9073 Y= -0.0010 Z= -1.6680 Tot= 6.1383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -82.6994 YY= -81.8856 ZZ= -68.7232 XY= -0.0013 XZ= 1.3968 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9300 YY= -4.1162 ZZ= 9.0462 XY= -0.0013 XZ= 1.3968 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.7408 YYY= -0.0147 ZZZ= 1.3406 XYY= 27.8022 XXY= 0.0108 XXZ= -10.6735 XZZ= -0.6395 YZZ= 0.0020 YYZ= -5.1988 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1222.0693 YYYY= -835.8837 ZZZZ= -406.0426 XXXY= -0.0282 XXXZ= -10.5210 YYYX= -0.0002 YYYZ= -0.0003 ZZZX= -3.6844 ZZZY= -0.0077 XXYY= -367.3490 XXZZ= -247.2513 YYZZ= -187.7282 XXYZ= 0.0058 YYXZ= -1.3678 ZZXY= 0.0004 N-N= 8.206424520343D+02 E-N=-3.068409940947D+03 KE= 6.069044886407D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 226.721 0.012 236.104 -4.666 -0.012 136.627 Calling FoFJK, ICntrl= 100147 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 0.020345075 -0.004604940 -0.003247439 2 6 -0.013654225 0.013467712 -0.014783141 3 6 -0.013654157 -0.013476012 -0.014762996 4 6 0.020353131 0.004601243 -0.003255393 5 1 -0.006116076 -0.004292627 0.003750815 6 1 -0.006122492 0.004293876 0.003744666 7 1 0.004720318 0.008920736 0.001379318 8 1 0.004721000 -0.008920866 0.001383791 9 6 -0.007846892 -0.020836665 0.028019827 10 1 0.018839877 0.002363436 -0.001966628 11 1 -0.011659670 0.002927266 -0.010959446 12 6 -0.007809058 0.020854986 0.028020963 13 1 0.018830415 -0.002384121 -0.001980059 14 1 -0.011671390 -0.002916829 -0.010949727 15 6 -0.034828974 -0.017459798 0.011761495 16 6 0.001518622 -0.016543394 0.004378733 17 6 0.001521402 0.016537905 0.004372933 18 6 -0.034822756 0.017469401 0.011765435 19 8 0.027678865 -0.000009796 -0.012247883 20 1 -0.009048380 0.005650296 0.004024644 21 1 -0.009044707 -0.005640544 0.004029568 22 8 0.023880458 0.015401716 -0.016239068 23 8 0.023869615 -0.015402981 -0.016240409 ------------------------------------------------------------------- Cartesian Forces: Max 0.034828974 RMS 0.013962535 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027112830 RMS 0.006550347 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 --- -0.03076 0.00106 0.00214 0.00514 0.00935 Eigenvalues --- 0.01416 0.01418 0.01464 0.01645 0.01775 Eigenvalues --- 0.02069 0.02358 0.02974 0.03465 0.03475 Eigenvalues --- 0.03621 0.03832 0.03917 0.04120 0.04347 Eigenvalues --- 0.04695 0.04707 0.05175 0.05347 0.07216 Eigenvalues --- 0.07329 0.07618 0.07957 0.08388 0.09080 Eigenvalues --- 0.10574 0.10902 0.11855 0.11975 0.12743 Eigenvalues --- 0.12898 0.14983 0.17884 0.18314 0.22929 Eigenvalues --- 0.24133 0.26469 0.26800 0.27243 0.27727 Eigenvalues --- 0.28071 0.29042 0.29102 0.29415 0.31162 Eigenvalues --- 0.31859 0.32894 0.32970 0.33378 0.33424 Eigenvalues --- 0.34769 0.34903 0.35373 0.40132 0.41386 Eigenvalues --- 0.44578 0.80634 0.81916 Eigenvectors required to have negative eigenvalues: R6 R10 D75 D77 D2 1 0.54240 0.54237 -0.15175 0.15171 -0.14409 D31 D5 D32 D37 D11 1 0.14408 -0.13869 0.13868 -0.13829 0.13827 RFO step: Lambda0=1.458423494D-03 Lambda=-2.18863354D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03143121 RMS(Int)= 0.00072675 Iteration 2 RMS(Cart)= 0.00075656 RMS(Int)= 0.00017353 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00017352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.01068 0.00000 -0.00358 -0.00364 2.63137 R2 2.63949 -0.00589 0.00000 0.00753 0.00740 2.64689 R3 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R4 2.08294 -0.00960 0.00000 -0.02365 -0.02365 2.05929 R5 2.81523 0.01369 0.00000 0.03432 0.03432 2.84955 R6 4.10143 0.00506 0.00000 0.15683 0.15687 4.25830 R7 2.63501 0.01068 0.00000 -0.00357 -0.00364 2.63137 R8 2.08294 -0.00960 0.00000 -0.02366 -0.02366 2.05929 R9 2.81525 0.01368 0.00000 0.03430 0.03430 2.84955 R10 4.10162 0.00506 0.00000 0.15688 0.15692 4.25854 R11 2.07773 -0.00804 0.00000 -0.01867 -0.01867 2.05906 R12 2.12409 -0.01829 0.00000 -0.05006 -0.05006 2.07403 R13 2.12815 -0.01605 0.00000 -0.04579 -0.04579 2.08236 R14 2.87634 0.01626 0.00000 0.04889 0.04889 2.92522 R15 2.12408 -0.01828 0.00000 -0.05005 -0.05005 2.07403 R16 2.12815 -0.01604 0.00000 -0.04579 -0.04579 2.08236 R17 2.81227 -0.00987 0.00000 -0.01730 -0.01729 2.79498 R18 2.66383 -0.00275 0.00000 -0.01441 -0.01444 2.64939 R19 2.30644 -0.02711 0.00000 -0.03105 -0.03105 2.27539 R20 2.66470 0.00652 0.00000 -0.01832 -0.01815 2.64656 R21 2.06466 -0.00926 0.00000 -0.02064 -0.02064 2.04403 R22 2.81229 -0.00986 0.00000 -0.01729 -0.01728 2.79502 R23 2.06466 -0.00926 0.00000 -0.02063 -0.02063 2.04403 R24 2.66382 -0.00274 0.00000 -0.01441 -0.01445 2.64937 R25 2.30643 -0.02710 0.00000 -0.03104 -0.03104 2.27539 A1 2.06151 0.00131 0.00000 0.00722 0.00711 2.06862 A2 2.10785 -0.00072 0.00000 -0.00572 -0.00592 2.10192 A3 2.10124 -0.00100 0.00000 -0.00673 -0.00696 2.09428 A4 2.10275 -0.00055 0.00000 -0.00525 -0.00539 2.09736 A5 2.08900 -0.00023 0.00000 -0.00069 -0.00054 2.08846 A6 1.61857 0.00218 0.00000 0.01636 0.01633 1.63490 A7 2.02217 -0.00084 0.00000 0.00259 0.00256 2.02473 A8 1.70261 0.00020 0.00000 0.00128 0.00147 1.70408 A9 1.74193 0.00173 0.00000 -0.00982 -0.00998 1.73196 A10 2.10272 -0.00055 0.00000 -0.00524 -0.00538 2.09733 A11 2.08909 -0.00023 0.00000 -0.00068 -0.00054 2.08856 A12 1.61855 0.00217 0.00000 0.01634 0.01630 1.63485 A13 2.02216 -0.00084 0.00000 0.00259 0.00256 2.02472 A14 1.70267 0.00020 0.00000 0.00128 0.00147 1.70414 A15 1.74178 0.00173 0.00000 -0.00982 -0.00998 1.73181 A16 2.06152 0.00131 0.00000 0.00722 0.00711 2.06863 A17 2.10120 -0.00099 0.00000 -0.00670 -0.00693 2.09427 A18 2.10787 -0.00072 0.00000 -0.00575 -0.00596 2.10191 A19 1.92416 0.00082 0.00000 0.00420 0.00420 1.92836 A20 1.87302 -0.00026 0.00000 -0.00860 -0.00860 1.86442 A21 1.98125 -0.00328 0.00000 -0.00747 -0.00752 1.97373 A22 1.85501 -0.00247 0.00000 -0.01107 -0.01111 1.84390 A23 1.92031 0.00248 0.00000 0.01745 0.01740 1.93771 A24 1.90514 0.00269 0.00000 0.00446 0.00446 1.90959 A25 1.98125 -0.00328 0.00000 -0.00747 -0.00752 1.97373 A26 1.92417 0.00082 0.00000 0.00420 0.00420 1.92838 A27 1.87296 -0.00026 0.00000 -0.00860 -0.00860 1.86437 A28 1.92031 0.00248 0.00000 0.01745 0.01739 1.93771 A29 1.90512 0.00269 0.00000 0.00446 0.00446 1.90958 A30 1.85506 -0.00247 0.00000 -0.01107 -0.01111 1.84395 A31 1.90328 -0.00751 0.00000 -0.01334 -0.01357 1.88972 A32 2.35358 -0.01732 0.00000 -0.05904 -0.05903 2.29455 A33 2.02632 0.02484 0.00000 0.07243 0.07242 2.09873 A34 1.73817 0.00109 0.00000 -0.00353 -0.00344 1.73473 A35 1.87509 0.00009 0.00000 -0.00485 -0.00479 1.87029 A36 1.56415 0.00158 0.00000 0.00409 0.00410 1.56825 A37 1.86728 0.00214 0.00000 0.00538 0.00526 1.87254 A38 2.10159 -0.00179 0.00000 -0.00666 -0.00665 2.09495 A39 2.19880 -0.00189 0.00000 0.00270 0.00273 2.20152 A40 1.87523 0.00009 0.00000 -0.00485 -0.00480 1.87044 A41 1.73822 0.00109 0.00000 -0.00352 -0.00342 1.73480 A42 1.56416 0.00158 0.00000 0.00406 0.00407 1.56823 A43 1.86725 0.00214 0.00000 0.00538 0.00526 1.87251 A44 2.19874 -0.00189 0.00000 0.00272 0.00274 2.20149 A45 2.10158 -0.00179 0.00000 -0.00667 -0.00665 2.09492 A46 1.90330 -0.00752 0.00000 -0.01334 -0.01357 1.88973 A47 2.35358 -0.01732 0.00000 -0.05905 -0.05904 2.29454 A48 2.02630 0.02484 0.00000 0.07245 0.07243 2.09873 A49 1.88351 0.01068 0.00000 0.01519 0.01495 1.89846 D1 -2.94909 0.00027 0.00000 -0.00467 -0.00453 -2.95362 D2 0.59975 0.00501 0.00000 0.00413 0.00419 0.60394 D3 -1.19648 0.00174 0.00000 0.00595 0.00618 -1.19030 D4 0.02331 -0.00250 0.00000 -0.04011 -0.04007 -0.01676 D5 -2.71104 0.00224 0.00000 -0.03131 -0.03135 -2.74238 D6 1.77592 -0.00102 0.00000 -0.02949 -0.02936 1.74656 D7 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D8 2.97324 -0.00273 0.00000 -0.03525 -0.03533 2.93791 D9 -2.97290 0.00272 0.00000 0.03517 0.03525 -2.93765 D10 0.00017 0.00000 0.00000 -0.00004 -0.00004 0.00013 D11 -0.57428 -0.00336 0.00000 0.00072 0.00065 -0.57362 D12 -2.73775 -0.00485 0.00000 -0.01999 -0.01997 -2.75771 D13 1.53227 -0.00219 0.00000 -0.00426 -0.00423 1.52804 D14 2.95640 0.00111 0.00000 0.01086 0.01080 2.96719 D15 0.79293 -0.00038 0.00000 -0.00984 -0.00982 0.78311 D16 -1.22024 0.00228 0.00000 0.00589 0.00591 -1.21433 D17 1.15147 0.00019 0.00000 0.01393 0.01375 1.16522 D18 -1.01200 -0.00129 0.00000 -0.00678 -0.00687 -1.01887 D19 -3.02517 0.00136 0.00000 0.00895 0.00887 -3.01630 D20 1.03597 -0.00229 0.00000 -0.01303 -0.01293 1.02304 D21 2.97896 0.00052 0.00000 -0.01006 -0.01002 2.96894 D22 -1.19560 -0.00090 0.00000 -0.01640 -0.01633 -1.21193 D23 -3.13122 -0.00242 0.00000 -0.01519 -0.01511 3.13685 D24 -1.18824 0.00039 0.00000 -0.01221 -0.01220 -1.20044 D25 0.92039 -0.00103 0.00000 -0.01856 -0.01852 0.90187 D26 -1.07175 -0.00282 0.00000 -0.01452 -0.01446 -1.08621 D27 0.87123 -0.00002 0.00000 -0.01155 -0.01154 0.85969 D28 2.97987 -0.00144 0.00000 -0.01789 -0.01786 2.96200 D29 2.94899 -0.00027 0.00000 0.00467 0.00454 2.95353 D30 -0.02340 0.00250 0.00000 0.04011 0.04008 0.01667 D31 -0.59973 -0.00501 0.00000 -0.00409 -0.00415 -0.60388 D32 2.71105 -0.00224 0.00000 0.03135 0.03139 2.74244 D33 1.19632 -0.00174 0.00000 -0.00592 -0.00615 1.19017 D34 -1.77607 0.00103 0.00000 0.02952 0.02939 -1.74668 D35 2.73698 0.00485 0.00000 0.02002 0.02000 2.75698 D36 -1.53307 0.00219 0.00000 0.00429 0.00426 -1.52881 D37 0.57354 0.00336 0.00000 -0.00070 -0.00063 0.57291 D38 -0.79360 0.00038 0.00000 0.00991 0.00989 -0.78371 D39 1.21954 -0.00227 0.00000 -0.00582 -0.00585 1.21369 D40 -2.95704 -0.00111 0.00000 -0.01081 -0.01074 -2.96778 D41 1.01132 0.00130 0.00000 0.00684 0.00693 1.01825 D42 3.02446 -0.00136 0.00000 -0.00889 -0.00881 3.01565 D43 -1.15212 -0.00019 0.00000 -0.01387 -0.01370 -1.16582 D44 -2.97927 -0.00052 0.00000 0.01005 0.01001 -2.96925 D45 -1.03631 0.00229 0.00000 0.01302 0.01292 -1.02339 D46 1.19528 0.00090 0.00000 0.01638 0.01632 1.21160 D47 1.18796 -0.00039 0.00000 0.01221 0.01220 1.20015 D48 3.13092 0.00242 0.00000 0.01518 0.01510 -3.13717 D49 -0.92068 0.00103 0.00000 0.01854 0.01850 -0.90218 D50 -0.87148 0.00002 0.00000 0.01154 0.01154 -0.85994 D51 1.07148 0.00282 0.00000 0.01451 0.01445 1.08593 D52 -2.98011 0.00144 0.00000 0.01787 0.01785 -2.96227 D53 0.00051 0.00000 0.00000 -0.00003 -0.00003 0.00049 D54 2.16608 0.00059 0.00000 0.01348 0.01344 2.17953 D55 -2.08781 0.00057 0.00000 0.01260 0.01260 -2.07521 D56 -2.16502 -0.00059 0.00000 -0.01353 -0.01350 -2.17852 D57 0.00055 0.00000 0.00000 -0.00003 -0.00003 0.00052 D58 2.02984 -0.00002 0.00000 -0.00091 -0.00088 2.02896 D59 2.08892 -0.00057 0.00000 -0.01266 -0.01266 2.07626 D60 -2.02870 0.00002 0.00000 0.00084 0.00081 -2.02788 D61 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00056 D62 1.93905 -0.00085 0.00000 -0.02918 -0.02922 1.90983 D63 -0.01005 -0.00203 0.00000 -0.02414 -0.02422 -0.03426 D64 -2.68186 0.00127 0.00000 -0.02799 -0.02793 -2.70979 D65 -1.20551 0.00099 0.00000 -0.00491 -0.00525 -1.21076 D66 3.12858 -0.00019 0.00000 0.00014 -0.00025 3.12833 D67 0.45677 0.00311 0.00000 -0.00371 -0.00396 0.45281 D68 0.01622 0.00341 0.00000 0.03940 0.03989 0.05611 D69 -3.12303 0.00203 0.00000 0.02046 0.01933 -3.10370 D70 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D71 -1.85294 -0.00215 0.00000 0.00371 0.00365 -1.84930 D72 1.79232 0.00125 0.00000 0.00275 0.00281 1.79513 D73 1.85326 0.00215 0.00000 -0.00373 -0.00367 1.84959 D74 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D75 -2.63782 0.00340 0.00000 -0.00098 -0.00085 -2.63868 D76 -1.79179 -0.00125 0.00000 -0.00278 -0.00285 -1.79464 D77 2.63824 -0.00341 0.00000 0.00092 0.00080 2.63904 D78 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D79 -1.93939 0.00085 0.00000 0.02922 0.02925 -1.91014 D80 1.20516 -0.00099 0.00000 0.00494 0.00528 1.21044 D81 0.00987 0.00203 0.00000 0.02417 0.02425 0.03412 D82 -3.12876 0.00019 0.00000 -0.00011 0.00028 -3.12848 D83 2.68147 -0.00127 0.00000 0.02805 0.02799 2.70946 D84 -0.45716 -0.00310 0.00000 0.00377 0.00402 -0.45315 D85 -0.01616 -0.00341 0.00000 -0.03941 -0.03990 -0.05606 D86 3.12310 -0.00203 0.00000 -0.02047 -0.01934 3.10376 Item Value Threshold Converged? Maximum Force 0.027113 0.000450 NO RMS Force 0.006550 0.000300 NO Maximum Displacement 0.133689 0.001800 NO RMS Displacement 0.031346 0.001200 NO Predicted change in Energy=-1.085504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332925 0.699715 -0.640897 2 6 0 1.394143 1.365068 0.143289 3 6 0 1.393518 -1.365458 0.144043 4 6 0 2.332651 -0.700961 -0.640444 5 1 0 2.919794 1.244055 -1.380167 6 1 0 2.919404 -1.246002 -1.379290 7 1 0 1.250308 -2.440151 0.034338 8 1 0 1.251363 2.439757 0.032997 9 6 0 0.972017 -0.773714 1.465404 10 1 0 -0.007108 -1.166916 1.767518 11 1 0 1.685477 -1.140124 2.221037 12 6 0 0.972737 0.774246 1.465090 13 1 0 -0.005867 1.168482 1.767549 14 1 0 1.686969 1.140285 2.220176 15 6 0 -1.460666 -1.139600 -0.251516 16 6 0 -0.348287 -0.700358 -1.121709 17 6 0 -0.348012 0.700140 -1.121845 18 6 0 -1.460169 1.139950 -0.251623 19 8 0 -2.074359 0.000341 0.286547 20 1 0 -0.004781 -1.338389 -1.924759 21 1 0 -0.004469 1.337846 -1.925139 22 8 0 -1.856721 -2.237864 0.043070 23 8 0 -1.855701 2.238420 0.042898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392464 0.000000 3 C 2.400741 2.730527 0.000000 4 C 1.400676 2.400731 1.392462 0.000000 5 H 1.089606 2.159438 3.385602 2.162178 0.000000 6 H 2.162173 3.385610 2.159431 1.089606 2.490057 7 H 3.389213 3.809495 1.089729 2.156752 4.285019 8 H 2.156770 1.089728 3.809488 3.389220 2.492067 9 C 2.908534 2.549621 1.507918 2.508229 3.995310 10 H 3.841944 3.318519 2.153333 3.389671 4.928231 11 H 3.463360 3.267706 2.109483 2.966441 4.491828 12 C 2.508156 1.507916 2.549619 2.908414 3.479546 13 H 3.389735 2.153345 3.318871 3.842124 4.298060 14 H 2.965991 2.109440 3.267291 3.462692 3.806980 15 C 4.233915 3.818268 2.890301 3.838349 5.113130 16 C 3.062725 2.983667 2.253524 2.723793 3.811548 17 C 2.723735 2.253396 2.983637 3.062806 3.322820 18 C 3.838347 2.890282 3.818004 4.233866 4.524216 19 O 4.557788 3.730082 3.729864 4.557727 5.409836 20 H 3.356641 3.680012 2.497181 2.742147 3.939383 21 H 2.742244 2.497048 3.680182 3.356979 2.976089 22 O 5.162394 4.853791 3.366799 4.514433 6.079841 23 O 4.514397 3.366647 4.853410 5.162287 5.081263 6 7 8 9 10 6 H 0.000000 7 H 2.492030 0.000000 8 H 4.285059 4.879909 0.000000 9 C 3.479605 2.214139 3.529337 0.000000 10 H 4.298037 2.491212 4.195283 1.097528 0.000000 11 H 3.807379 2.580910 4.217999 1.101936 1.752496 12 C 3.995173 3.529369 2.214147 1.547960 2.195375 13 H 4.928442 4.195740 2.491071 2.195376 2.335399 14 H 4.491037 4.217593 2.581110 2.178125 2.897926 15 C 4.524180 3.020352 4.499761 2.999939 2.487985 16 C 3.322932 2.630368 3.708443 2.905467 2.946474 17 C 3.811790 3.708478 2.630195 3.257081 3.456953 18 C 5.113224 4.499510 3.020416 3.539184 3.392631 19 O 5.409810 4.131951 4.132247 3.356973 2.798086 20 H 2.976059 2.574333 4.436789 3.572981 3.696257 21 H 3.939956 4.437035 2.574028 4.111933 4.462012 22 O 5.081167 3.113619 5.616086 3.488342 2.746219 23 O 6.079921 5.615728 3.113596 4.369492 4.241217 11 12 13 14 15 11 H 0.000000 12 C 2.178134 0.000000 13 H 2.897579 1.097529 0.000000 14 H 2.280410 1.101937 1.752529 0.000000 15 C 4.001466 3.539914 3.394158 4.605946 0.000000 16 C 3.937454 3.257467 3.457980 4.324168 1.479039 17 C 4.323945 2.905529 2.947033 3.937509 2.319508 18 C 4.605201 2.999979 2.488547 4.001783 2.279551 19 O 4.379415 3.357482 2.799389 4.380180 1.401997 20 H 4.481507 4.112158 4.462908 5.117258 2.226850 21 H 5.117326 3.572986 3.696570 4.481476 3.325547 22 O 4.300667 4.370445 4.242957 5.358117 1.204086 23 O 5.357125 3.488051 2.746101 4.300808 3.413759 16 17 18 19 20 16 C 0.000000 17 C 1.400497 0.000000 18 C 2.319497 1.479058 0.000000 19 O 2.335270 2.335286 1.401986 0.000000 20 H 1.081652 2.217674 3.325613 3.311378 0.000000 21 H 2.217653 1.081653 2.226855 3.311332 2.676235 22 O 2.448675 3.502156 3.413756 2.261904 2.847997 23 O 3.502145 2.448685 1.204086 2.261896 4.482314 21 22 23 21 H 0.000000 22 O 4.482230 0.000000 23 O 2.848028 4.476284 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.315632 0.699756 -0.693496 2 6 0 1.396484 1.365081 0.113636 3 6 0 1.395911 -1.365445 0.114349 4 6 0 2.315387 -0.700919 -0.693066 5 1 0 2.884069 1.244120 -1.447015 6 1 0 2.883730 -1.245938 -1.446181 7 1 0 1.250050 -2.440138 0.008189 8 1 0 1.251011 2.439770 0.006926 9 6 0 1.007146 -0.773734 1.445723 10 1 0 0.035781 -1.166955 1.771904 11 1 0 1.739045 -1.140151 2.183508 12 6 0 1.007839 0.774226 1.445424 13 1 0 0.036994 1.168444 1.771954 14 1 0 1.740486 1.140259 2.182659 15 6 0 -1.467170 -1.139616 -0.210636 16 6 0 -0.376614 -0.700341 -1.108011 17 6 0 -0.376359 0.700156 -1.108124 18 6 0 -1.466704 1.139935 -0.210707 19 8 0 -2.067409 0.000306 0.342435 20 1 0 -0.053026 -1.338351 -1.919309 21 1 0 -0.052757 1.337884 -1.919640 22 8 0 -1.855819 -2.237891 0.093612 23 8 0 -1.854859 2.238393 0.093510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2020323 0.8700166 0.6677814 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 817.1340951741 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.37D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.000008 -0.009588 -0.000007 Ang= -1.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.678112499 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0092 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 0.006667164 -0.000692170 0.001639006 2 6 -0.004508736 0.001807230 -0.004693983 3 6 -0.004506507 -0.001811027 -0.004687555 4 6 0.006669937 0.000691750 0.001637206 5 1 -0.001938155 -0.000860247 -0.000092958 6 1 -0.001941701 0.000860104 -0.000095926 7 1 0.001922813 0.001322893 0.000444193 8 1 0.001925348 -0.001322870 0.000445134 9 6 -0.001483613 -0.004295550 0.005364417 10 1 0.003133244 -0.000349550 0.000281445 11 1 -0.001650091 0.000383798 -0.001731688 12 6 -0.001476568 0.004299746 0.005365546 13 1 0.003131217 0.000344792 0.000275444 14 1 -0.001654232 -0.000380862 -0.001728790 15 6 -0.007829666 -0.001601760 0.001398826 16 6 0.001451309 -0.003236822 0.000719829 17 6 0.001448803 0.003235501 0.000718484 18 6 -0.007829725 0.001604875 0.001400390 19 8 0.007022552 -0.000002481 -0.001106885 20 1 -0.002872697 0.000626288 0.000329613 21 1 -0.002869706 -0.000623154 0.000332592 22 8 0.003595058 0.000597591 -0.003106171 23 8 0.003593952 -0.000598075 -0.003108171 ------------------------------------------------------------------- Cartesian Forces: Max 0.007829725 RMS 0.002971282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005518771 RMS 0.001337724 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 --- -0.03075 0.00106 0.00214 0.00514 0.00923 Eigenvalues --- 0.01415 0.01417 0.01464 0.01646 0.01775 Eigenvalues --- 0.02069 0.02357 0.02937 0.03444 0.03474 Eigenvalues --- 0.03620 0.03864 0.03915 0.04118 0.04347 Eigenvalues --- 0.04693 0.04706 0.05175 0.05346 0.07032 Eigenvalues --- 0.07326 0.07617 0.07885 0.08388 0.09075 Eigenvalues --- 0.10574 0.10900 0.11847 0.11964 0.12755 Eigenvalues --- 0.12895 0.14981 0.17882 0.18303 0.22914 Eigenvalues --- 0.24129 0.26516 0.26799 0.27318 0.27727 Eigenvalues --- 0.28060 0.29037 0.29344 0.29415 0.31234 Eigenvalues --- 0.31852 0.32920 0.32970 0.33389 0.33424 Eigenvalues --- 0.34733 0.34903 0.35276 0.40130 0.41384 Eigenvalues --- 0.44537 0.80633 0.82215 Eigenvectors required to have negative eigenvalues: R6 R10 D75 D77 D2 1 -0.55091 -0.55088 0.14846 -0.14841 0.14049 D31 D5 D32 D37 D11 1 -0.14047 0.13572 -0.13571 0.13425 -0.13423 RFO step: Lambda0=6.003688788D-05 Lambda=-2.27196278D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01927772 RMS(Int)= 0.00037263 Iteration 2 RMS(Cart)= 0.00042970 RMS(Int)= 0.00013729 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00013729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63137 0.00249 0.00000 -0.00216 -0.00211 2.62926 R2 2.64689 -0.00119 0.00000 0.00442 0.00453 2.65142 R3 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05535 R4 2.05929 -0.00160 0.00000 -0.00439 -0.00439 2.05489 R5 2.84955 0.00340 0.00000 0.01171 0.01165 2.86120 R6 4.25830 0.00240 0.00000 0.05973 0.05974 4.31804 R7 2.63137 0.00249 0.00000 -0.00217 -0.00212 2.62925 R8 2.05929 -0.00160 0.00000 -0.00439 -0.00439 2.05490 R9 2.84955 0.00340 0.00000 0.01169 0.01164 2.86119 R10 4.25854 0.00240 0.00000 0.05979 0.05979 4.31834 R11 2.05906 -0.00141 0.00000 -0.00371 -0.00371 2.05534 R12 2.07403 -0.00259 0.00000 -0.00682 -0.00682 2.06721 R13 2.08236 -0.00238 0.00000 -0.00716 -0.00716 2.07520 R14 2.92522 0.00417 0.00000 0.01804 0.01791 2.94313 R15 2.07403 -0.00259 0.00000 -0.00683 -0.00683 2.06720 R16 2.08236 -0.00238 0.00000 -0.00717 -0.00717 2.07519 R17 2.79498 -0.00109 0.00000 0.00044 0.00044 2.79542 R18 2.64939 -0.00011 0.00000 -0.00416 -0.00417 2.64522 R19 2.27539 -0.00249 0.00000 -0.00306 -0.00306 2.27233 R20 2.64656 0.00181 0.00000 -0.00502 -0.00497 2.64158 R21 2.04403 -0.00152 0.00000 -0.00291 -0.00291 2.04112 R22 2.79502 -0.00109 0.00000 0.00043 0.00044 2.79546 R23 2.04403 -0.00152 0.00000 -0.00291 -0.00291 2.04112 R24 2.64937 -0.00011 0.00000 -0.00416 -0.00418 2.64519 R25 2.27539 -0.00249 0.00000 -0.00306 -0.00306 2.27233 A1 2.06862 0.00029 0.00000 0.00109 0.00099 2.06961 A2 2.10192 -0.00026 0.00000 -0.00411 -0.00455 2.09737 A3 2.09428 -0.00025 0.00000 -0.00544 -0.00589 2.08839 A4 2.09736 -0.00026 0.00000 -0.00858 -0.00882 2.08854 A5 2.08846 -0.00028 0.00000 -0.00489 -0.00490 2.08355 A6 1.63490 0.00110 0.00000 0.01632 0.01630 1.65120 A7 2.02473 -0.00013 0.00000 0.00225 0.00206 2.02679 A8 1.70408 0.00015 0.00000 0.01188 0.01196 1.71603 A9 1.73196 0.00039 0.00000 -0.00085 -0.00080 1.73116 A10 2.09733 -0.00026 0.00000 -0.00855 -0.00879 2.08854 A11 2.08856 -0.00028 0.00000 -0.00492 -0.00494 2.08362 A12 1.63485 0.00110 0.00000 0.01630 0.01628 1.65113 A13 2.02472 -0.00013 0.00000 0.00226 0.00207 2.02679 A14 1.70414 0.00015 0.00000 0.01185 0.01193 1.71606 A15 1.73181 0.00039 0.00000 -0.00080 -0.00075 1.73106 A16 2.06863 0.00029 0.00000 0.00108 0.00099 2.06962 A17 2.09427 -0.00025 0.00000 -0.00543 -0.00588 2.08839 A18 2.10191 -0.00026 0.00000 -0.00412 -0.00455 2.09736 A19 1.92836 0.00025 0.00000 0.00509 0.00506 1.93342 A20 1.86442 -0.00015 0.00000 -0.00626 -0.00629 1.85814 A21 1.97373 -0.00082 0.00000 -0.00378 -0.00379 1.96994 A22 1.84390 -0.00064 0.00000 -0.00426 -0.00423 1.83967 A23 1.93771 0.00075 0.00000 0.01068 0.01067 1.94837 A24 1.90959 0.00060 0.00000 -0.00233 -0.00238 1.90721 A25 1.97373 -0.00082 0.00000 -0.00379 -0.00379 1.96994 A26 1.92838 0.00025 0.00000 0.00509 0.00506 1.93344 A27 1.86437 -0.00015 0.00000 -0.00623 -0.00626 1.85811 A28 1.93771 0.00075 0.00000 0.01067 0.01066 1.94837 A29 1.90958 0.00060 0.00000 -0.00233 -0.00238 1.90720 A30 1.84395 -0.00064 0.00000 -0.00428 -0.00425 1.83970 A31 1.88972 -0.00172 0.00000 -0.00340 -0.00392 1.88580 A32 2.29455 -0.00381 0.00000 -0.01765 -0.01739 2.27716 A33 2.09873 0.00552 0.00000 0.02097 0.02122 2.11996 A34 1.73473 0.00051 0.00000 -0.00105 -0.00094 1.73379 A35 1.87029 -0.00009 0.00000 -0.00279 -0.00279 1.86750 A36 1.56825 0.00067 0.00000 0.01602 0.01598 1.58423 A37 1.87254 0.00045 0.00000 0.00025 0.00001 1.87254 A38 2.09495 -0.00063 0.00000 -0.01217 -0.01208 2.08287 A39 2.20152 -0.00041 0.00000 0.00450 0.00452 2.20604 A40 1.87044 -0.00009 0.00000 -0.00283 -0.00283 1.86760 A41 1.73480 0.00051 0.00000 -0.00106 -0.00094 1.73386 A42 1.56823 0.00066 0.00000 0.01603 0.01598 1.58421 A43 1.87251 0.00045 0.00000 0.00026 0.00002 1.87252 A44 2.20149 -0.00041 0.00000 0.00451 0.00454 2.20602 A45 2.09492 -0.00063 0.00000 -0.01218 -0.01209 2.08284 A46 1.88973 -0.00172 0.00000 -0.00341 -0.00392 1.88581 A47 2.29454 -0.00381 0.00000 -0.01765 -0.01740 2.27714 A48 2.09873 0.00552 0.00000 0.02098 0.02123 2.11997 A49 1.89846 0.00244 0.00000 0.00219 0.00139 1.89985 D1 -2.95362 -0.00014 0.00000 -0.01523 -0.01506 -2.96868 D2 0.60394 0.00172 0.00000 0.01484 0.01486 0.61880 D3 -1.19030 0.00066 0.00000 0.00701 0.00705 -1.18325 D4 -0.01676 -0.00139 0.00000 -0.06244 -0.06231 -0.07907 D5 -2.74238 0.00046 0.00000 -0.03237 -0.03240 -2.77478 D6 1.74656 -0.00060 0.00000 -0.04020 -0.04020 1.70636 D7 0.00013 0.00000 0.00000 -0.00010 -0.00010 0.00003 D8 2.93791 -0.00125 0.00000 -0.04694 -0.04694 2.89097 D9 -2.93765 0.00125 0.00000 0.04675 0.04675 -2.89090 D10 0.00013 0.00000 0.00000 -0.00009 -0.00009 0.00003 D11 -0.57362 -0.00128 0.00000 -0.01229 -0.01229 -0.58592 D12 -2.75771 -0.00184 0.00000 -0.02755 -0.02756 -2.78527 D13 1.52804 -0.00112 0.00000 -0.02164 -0.02164 1.50640 D14 2.96719 0.00053 0.00000 0.01899 0.01904 2.98624 D15 0.78311 -0.00003 0.00000 0.00373 0.00377 0.78688 D16 -1.21433 0.00068 0.00000 0.00964 0.00970 -1.20463 D17 1.16522 0.00019 0.00000 0.00518 0.00515 1.17037 D18 -1.01887 -0.00037 0.00000 -0.01008 -0.01012 -1.02899 D19 -3.01630 0.00034 0.00000 -0.00417 -0.00420 -3.02050 D20 1.02304 -0.00073 0.00000 -0.00690 -0.00683 1.01621 D21 2.96894 -0.00007 0.00000 -0.00788 -0.00803 2.96091 D22 -1.21193 -0.00053 0.00000 -0.01732 -0.01733 -1.22926 D23 3.13685 -0.00076 0.00000 -0.01062 -0.01047 3.12638 D24 -1.20044 -0.00009 0.00000 -0.01160 -0.01166 -1.21210 D25 0.90187 -0.00056 0.00000 -0.02104 -0.02097 0.88090 D26 -1.08621 -0.00077 0.00000 -0.00545 -0.00542 -1.09163 D27 0.85969 -0.00010 0.00000 -0.00643 -0.00662 0.85307 D28 2.96200 -0.00057 0.00000 -0.01587 -0.01592 2.94608 D29 2.95353 0.00014 0.00000 0.01525 0.01508 2.96861 D30 0.01667 0.00139 0.00000 0.06245 0.06233 0.07900 D31 -0.60388 -0.00171 0.00000 -0.01482 -0.01484 -0.61872 D32 2.74244 -0.00046 0.00000 0.03239 0.03241 2.77485 D33 1.19017 -0.00066 0.00000 -0.00695 -0.00699 1.18318 D34 -1.74668 0.00060 0.00000 0.04026 0.04026 -1.70643 D35 2.75698 0.00184 0.00000 0.02789 0.02790 2.78488 D36 -1.52881 0.00112 0.00000 0.02199 0.02199 -1.50682 D37 0.57291 0.00128 0.00000 0.01262 0.01262 0.58553 D38 -0.78371 0.00003 0.00000 -0.00339 -0.00343 -0.78713 D39 1.21369 -0.00068 0.00000 -0.00928 -0.00934 1.20435 D40 -2.96778 -0.00053 0.00000 -0.01866 -0.01871 -2.98648 D41 1.01825 0.00037 0.00000 0.01042 0.01046 1.02871 D42 3.01565 -0.00034 0.00000 0.00452 0.00455 3.02020 D43 -1.16582 -0.00019 0.00000 -0.00485 -0.00481 -1.17063 D44 -2.96925 0.00007 0.00000 0.00802 0.00817 -2.96109 D45 -1.02339 0.00073 0.00000 0.00704 0.00697 -1.01642 D46 1.21160 0.00053 0.00000 0.01746 0.01747 1.22906 D47 1.20015 0.00009 0.00000 0.01172 0.01179 1.21194 D48 -3.13717 0.00076 0.00000 0.01074 0.01059 -3.12658 D49 -0.90218 0.00056 0.00000 0.02115 0.02108 -0.88109 D50 -0.85994 0.00010 0.00000 0.00654 0.00672 -0.85321 D51 1.08593 0.00077 0.00000 0.00556 0.00553 1.09146 D52 -2.96227 0.00057 0.00000 0.01597 0.01602 -2.94625 D53 0.00049 0.00000 0.00000 -0.00023 -0.00023 0.00025 D54 2.17953 0.00028 0.00000 0.01203 0.01205 2.19157 D55 -2.07521 0.00030 0.00000 0.01162 0.01162 -2.06359 D56 -2.17852 -0.00029 0.00000 -0.01251 -0.01252 -2.19104 D57 0.00052 0.00000 0.00000 -0.00024 -0.00024 0.00027 D58 2.02896 0.00002 0.00000 -0.00065 -0.00067 2.02830 D59 2.07626 -0.00030 0.00000 -0.01213 -0.01212 2.06414 D60 -2.02788 -0.00002 0.00000 0.00014 0.00015 -2.02773 D61 0.00056 0.00000 0.00000 -0.00027 -0.00027 0.00029 D62 1.90983 -0.00065 0.00000 -0.04181 -0.04178 1.86805 D63 -0.03426 -0.00089 0.00000 -0.03843 -0.03837 -0.07263 D64 -2.70979 0.00030 0.00000 -0.02628 -0.02629 -2.73607 D65 -1.21076 -0.00006 0.00000 -0.03760 -0.03761 -1.24837 D66 3.12833 -0.00031 0.00000 -0.03422 -0.03420 3.09414 D67 0.45281 0.00088 0.00000 -0.02207 -0.02212 0.43069 D68 0.05611 0.00155 0.00000 0.06324 0.06326 0.11937 D69 -3.10370 0.00092 0.00000 0.05908 0.05903 -3.04467 D70 0.00021 0.00000 0.00000 -0.00009 -0.00009 0.00012 D71 -1.84930 -0.00072 0.00000 0.00216 0.00212 -1.84717 D72 1.79513 0.00062 0.00000 0.02107 0.02112 1.81624 D73 1.84959 0.00072 0.00000 -0.00232 -0.00229 1.84730 D74 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D75 -2.63868 0.00133 0.00000 0.01884 0.01892 -2.61976 D76 -1.79464 -0.00062 0.00000 -0.02128 -0.02132 -1.81596 D77 2.63904 -0.00133 0.00000 -0.01903 -0.01910 2.61994 D78 0.00028 0.00000 0.00000 -0.00011 -0.00011 0.00017 D79 -1.91014 0.00065 0.00000 0.04198 0.04195 -1.86820 D80 1.21044 0.00006 0.00000 0.03777 0.03778 1.24822 D81 0.03412 0.00089 0.00000 0.03855 0.03849 0.07261 D82 -3.12848 0.00031 0.00000 0.03434 0.03432 -3.09416 D83 2.70946 -0.00030 0.00000 0.02645 0.02646 2.73591 D84 -0.45315 -0.00088 0.00000 0.02224 0.02229 -0.43086 D85 -0.05606 -0.00155 0.00000 -0.06328 -0.06331 -0.11937 D86 3.10376 -0.00092 0.00000 -0.05912 -0.05908 3.04468 Item Value Threshold Converged? Maximum Force 0.005519 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.080760 0.001800 NO RMS Displacement 0.019284 0.001200 NO Predicted change in Energy=-1.181892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.353652 0.700909 -0.619939 2 6 0 1.403005 1.366909 0.147238 3 6 0 1.402424 -1.367363 0.147945 4 6 0 2.353362 -0.702161 -0.619556 5 1 0 2.919045 1.238742 -1.377587 6 1 0 2.918558 -1.240643 -1.376890 7 1 0 1.278801 -2.442192 0.038836 8 1 0 1.279856 2.441739 0.037600 9 6 0 0.975346 -0.778514 1.475837 10 1 0 0.006576 -1.181415 1.785375 11 1 0 1.694168 -1.141099 2.222665 12 6 0 0.975869 0.778923 1.475498 13 1 0 0.007453 1.182602 1.785127 14 1 0 1.695156 1.141336 2.221960 15 6 0 -1.476726 -1.138285 -0.258712 16 6 0 -0.367657 -0.699025 -1.133508 17 6 0 -0.367347 0.698840 -1.133698 18 6 0 -1.476231 1.138804 -0.258992 19 8 0 -2.051516 0.000463 0.317723 20 1 0 -0.044294 -1.340120 -1.940402 21 1 0 -0.043830 1.339555 -1.940834 22 8 0 -1.875749 -2.242552 0.000719 23 8 0 -1.874752 2.243316 0.000162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391347 0.000000 3 C 2.402546 2.734272 0.000000 4 C 1.403070 2.402541 1.391342 0.000000 5 H 1.087642 2.154042 3.379226 2.159100 0.000000 6 H 2.159101 3.379230 2.154029 1.087642 2.479385 7 H 3.386499 3.812668 1.087404 2.148457 4.271525 8 H 2.148461 1.087403 3.812671 3.386500 2.477276 9 C 2.912163 2.559475 1.514079 2.509069 3.998664 10 H 3.851940 3.335785 2.159664 3.394227 4.933960 11 H 3.450841 3.268376 2.107315 2.950495 4.486177 12 C 2.509029 1.514083 2.559470 2.912104 3.482451 13 H 3.394262 2.159679 3.335960 3.852028 4.299219 14 H 2.950251 2.107298 3.268149 3.450497 3.803174 15 C 4.264377 3.838443 2.916736 3.871690 5.121029 16 C 3.103078 3.007264 2.285166 2.769133 3.823209 17 C 2.769077 2.285007 3.007306 3.103127 3.339363 18 C 3.871697 2.916686 3.838375 4.264380 4.536485 19 O 4.557997 3.718865 3.718799 4.557973 5.395728 20 H 3.414611 3.712267 2.540655 2.810761 3.968459 21 H 2.810792 2.540497 3.712418 3.414807 3.017622 22 O 5.190088 4.878515 3.396182 4.543448 6.083517 23 O 4.543451 3.396088 4.878394 5.190071 5.088011 6 7 8 9 10 6 H 0.000000 7 H 2.477257 0.000000 8 H 4.271541 4.883932 0.000000 9 C 3.482483 2.219208 3.539956 0.000000 10 H 4.299194 2.501703 4.219385 1.093919 0.000000 11 H 3.803398 2.575750 4.216977 1.098146 1.743794 12 C 3.998600 3.539965 2.219216 1.557437 2.208727 13 H 4.934065 4.219596 2.501657 2.208722 2.364016 14 H 4.485784 4.216759 2.575840 2.181892 2.904665 15 C 4.536443 3.062946 4.528038 3.025021 2.525933 16 C 3.339430 2.669054 3.734996 2.935755 2.982051 17 C 3.823337 3.735067 2.668879 3.285585 3.492300 18 C 5.121097 4.527962 3.062944 3.563141 3.429514 19 O 5.395710 4.139487 4.139606 3.333155 2.790444 20 H 3.017604 2.623457 4.468593 3.609121 3.729503 21 H 3.968777 4.468787 2.623196 4.147117 4.499162 22 O 5.087928 3.161091 5.648167 3.528190 2.802527 23 O 6.083590 5.648043 3.161064 4.408190 4.295947 11 12 13 14 15 11 H 0.000000 12 C 2.181902 0.000000 13 H 2.904485 1.093918 0.000000 14 H 2.282435 1.098145 1.743808 0.000000 15 C 4.026390 3.563480 3.430245 4.627228 0.000000 16 C 3.963641 3.285773 3.492801 4.347561 1.479274 17 C 4.347458 2.935736 2.982287 3.963604 2.317618 18 C 4.626880 3.025023 2.526195 4.026515 2.277089 19 O 4.354551 3.333391 2.791071 4.354912 1.399788 20 H 4.515860 4.147222 4.499597 5.148647 2.218261 21 H 5.148690 3.609075 3.729618 4.515774 3.320002 22 O 4.346787 4.408629 4.296771 5.397775 1.202468 23 O 5.397312 3.528046 2.802483 4.346837 3.414772 16 17 18 19 20 16 C 0.000000 17 C 1.397865 0.000000 18 C 2.317613 1.479291 0.000000 19 O 2.330393 2.330403 1.399776 0.000000 20 H 1.080113 2.216414 3.320037 3.305333 0.000000 21 H 2.216404 1.080114 2.218257 3.305306 2.679675 22 O 2.437886 3.494849 3.414767 2.272114 2.817190 23 O 3.494841 2.437892 1.202467 2.272109 4.467368 21 22 23 21 H 0.000000 22 O 4.467331 0.000000 23 O 2.817184 4.485868 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.329350 0.701290 -0.700994 2 6 0 1.408168 1.367062 0.101513 3 6 0 1.407989 -1.367210 0.101893 4 6 0 2.329267 -0.701780 -0.700779 5 1 0 2.865746 1.239295 -1.479322 6 1 0 2.865625 -1.240089 -1.478923 7 1 0 1.280493 -2.442044 -0.002622 8 1 0 1.280832 2.441888 -0.003275 9 6 0 1.031124 -0.778584 1.444997 10 1 0 0.074749 -1.181659 1.790736 11 1 0 1.777603 -1.141158 2.164188 12 6 0 1.031420 0.778853 1.444837 13 1 0 0.075293 1.182357 1.790756 14 1 0 1.778250 1.141277 2.163736 15 6 0 -1.484461 -1.138491 -0.196055 16 6 0 -0.409172 -0.698966 -1.111928 17 6 0 -0.409060 0.698899 -1.111951 18 6 0 -1.484289 1.138599 -0.196064 19 8 0 -2.037298 0.000106 0.401755 20 1 0 -0.116328 -1.339917 -1.930506 21 1 0 -0.116247 1.339758 -1.930613 22 8 0 -1.873283 -2.242845 0.078074 23 8 0 -1.872922 2.243023 0.078050 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1961520 0.8599391 0.6619038 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.6582746132 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.69D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000040 -0.004563 -0.000056 Ang= -0.52 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -612.679296913 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0092 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 0.000589920 -0.000169305 0.000095105 2 6 -0.000497856 -0.000072851 -0.000270253 3 6 -0.000499352 0.000072405 -0.000269767 4 6 0.000591541 0.000169096 0.000094646 5 1 0.000032954 0.000014989 -0.000022165 6 1 0.000032482 -0.000014936 -0.000022632 7 1 0.000088708 -0.000045597 0.000059940 8 1 0.000089469 0.000045749 0.000060864 9 6 -0.000104623 -0.000472082 0.000419117 10 1 0.000281972 0.000006099 -0.000012992 11 1 -0.000052450 0.000088378 -0.000070820 12 6 -0.000103308 0.000471119 0.000419069 13 1 0.000279957 -0.000006515 -0.000015116 14 1 -0.000053377 -0.000086765 -0.000069592 15 6 -0.000117146 -0.000559195 0.000140457 16 6 0.000134102 -0.000580648 -0.000050123 17 6 0.000132438 0.000580857 -0.000051444 18 6 -0.000115163 0.000558600 0.000140971 19 8 -0.000157401 -0.000000266 0.000167214 20 1 -0.000379763 0.000056914 -0.000105207 21 1 -0.000378998 -0.000056866 -0.000105233 22 8 0.000103405 0.000396103 -0.000265887 23 8 0.000102488 -0.000395283 -0.000266153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591541 RMS 0.000261440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456041 RMS 0.000127483 Search for a saddle point. Step number 3 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 3 ITU= 0 0 0 Eigenvalues --- -0.03038 0.00106 0.00214 0.00514 0.00999 Eigenvalues --- 0.01415 0.01464 0.01470 0.01701 0.01774 Eigenvalues --- 0.02069 0.02357 0.02891 0.03430 0.03474 Eigenvalues --- 0.03620 0.03895 0.03914 0.04115 0.04349 Eigenvalues --- 0.04684 0.04705 0.05173 0.05343 0.06883 Eigenvalues --- 0.07324 0.07616 0.07860 0.08386 0.09065 Eigenvalues --- 0.10573 0.10893 0.11823 0.11917 0.12749 Eigenvalues --- 0.12885 0.14977 0.17878 0.18302 0.22881 Eigenvalues --- 0.24107 0.26510 0.26799 0.27299 0.27727 Eigenvalues --- 0.28041 0.29029 0.29323 0.29414 0.31245 Eigenvalues --- 0.31852 0.32913 0.32970 0.33391 0.33424 Eigenvalues --- 0.34705 0.34903 0.35203 0.40126 0.41371 Eigenvalues --- 0.44503 0.80630 0.82186 Eigenvectors required to have negative eigenvalues: R6 R10 D75 D77 D2 1 -0.55346 -0.55342 0.14842 -0.14839 0.13957 D31 D37 D11 D5 D32 1 -0.13955 0.13316 -0.13312 0.13111 -0.13110 RFO step: Lambda0=8.652710542D-07 Lambda=-2.61721627D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00303327 RMS(Int)= 0.00000422 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62926 0.00042 0.00000 -0.00004 -0.00005 2.62922 R2 2.65142 -0.00008 0.00000 0.00074 0.00074 2.65216 R3 2.05535 0.00004 0.00000 0.00014 0.00014 2.05548 R4 2.05489 0.00003 0.00000 0.00014 0.00014 2.05503 R5 2.86120 0.00022 0.00000 0.00081 0.00081 2.86202 R6 4.31804 0.00037 0.00000 0.00989 0.00989 4.32792 R7 2.62925 0.00042 0.00000 -0.00002 -0.00002 2.62924 R8 2.05490 0.00003 0.00000 0.00014 0.00014 2.05503 R9 2.86119 0.00022 0.00000 0.00084 0.00084 2.86203 R10 4.31834 0.00037 0.00000 0.00929 0.00929 4.32763 R11 2.05534 0.00004 0.00000 0.00013 0.00013 2.05548 R12 2.06721 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R13 2.07520 -0.00011 0.00000 -0.00040 -0.00040 2.07480 R14 2.94313 0.00028 0.00000 0.00175 0.00175 2.94488 R15 2.06720 -0.00025 0.00000 -0.00080 -0.00080 2.06640 R16 2.07519 -0.00011 0.00000 -0.00039 -0.00039 2.07480 R17 2.79542 0.00002 0.00000 0.00033 0.00034 2.79576 R18 2.64522 0.00026 0.00000 0.00083 0.00083 2.64604 R19 2.27233 -0.00046 0.00000 -0.00064 -0.00064 2.27169 R20 2.64158 0.00045 0.00000 -0.00001 -0.00001 2.64158 R21 2.04112 -0.00007 0.00000 0.00000 0.00000 2.04112 R22 2.79546 0.00002 0.00000 0.00026 0.00026 2.79572 R23 2.04112 -0.00007 0.00000 -0.00001 -0.00001 2.04111 R24 2.64519 0.00026 0.00000 0.00089 0.00088 2.64608 R25 2.27233 -0.00046 0.00000 -0.00064 -0.00064 2.27169 A1 2.06961 -0.00001 0.00000 -0.00002 -0.00002 2.06959 A2 2.09737 0.00002 0.00000 0.00008 0.00008 2.09745 A3 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08815 A4 2.08854 0.00000 0.00000 -0.00044 -0.00044 2.08810 A5 2.08355 -0.00006 0.00000 -0.00072 -0.00072 2.08284 A6 1.65120 0.00020 0.00000 0.00265 0.00265 1.65385 A7 2.02679 -0.00003 0.00000 -0.00019 -0.00019 2.02661 A8 1.71603 -0.00001 0.00000 0.00076 0.00077 1.71680 A9 1.73116 0.00002 0.00000 -0.00036 -0.00036 1.73079 A10 2.08854 0.00000 0.00000 -0.00045 -0.00045 2.08809 A11 2.08362 -0.00006 0.00000 -0.00082 -0.00082 2.08280 A12 1.65113 0.00020 0.00000 0.00277 0.00277 1.65390 A13 2.02679 -0.00003 0.00000 -0.00020 -0.00020 2.02659 A14 1.71606 -0.00001 0.00000 0.00076 0.00076 1.71682 A15 1.73106 0.00002 0.00000 -0.00019 -0.00019 1.73086 A16 2.06962 -0.00001 0.00000 -0.00004 -0.00004 2.06958 A17 2.08839 -0.00002 0.00000 -0.00024 -0.00024 2.08816 A18 2.09736 0.00002 0.00000 0.00009 0.00009 2.09745 A19 1.93342 0.00000 0.00000 0.00068 0.00068 1.93409 A20 1.85814 0.00002 0.00000 -0.00047 -0.00047 1.85766 A21 1.96994 -0.00004 0.00000 -0.00034 -0.00034 1.96960 A22 1.83967 -0.00002 0.00000 0.00019 0.00019 1.83986 A23 1.94837 0.00004 0.00000 0.00087 0.00087 1.94924 A24 1.90721 -0.00001 0.00000 -0.00099 -0.00099 1.90622 A25 1.96994 -0.00004 0.00000 -0.00034 -0.00035 1.96960 A26 1.93344 0.00000 0.00000 0.00066 0.00066 1.93409 A27 1.85811 0.00002 0.00000 -0.00043 -0.00043 1.85768 A28 1.94837 0.00004 0.00000 0.00088 0.00088 1.94925 A29 1.90720 -0.00001 0.00000 -0.00098 -0.00098 1.90622 A30 1.83970 -0.00002 0.00000 0.00015 0.00015 1.83985 A31 1.88580 0.00000 0.00000 0.00006 0.00006 1.88586 A32 2.27716 -0.00009 0.00000 -0.00051 -0.00051 2.27665 A33 2.11996 0.00009 0.00000 0.00053 0.00053 2.12049 A34 1.73379 0.00007 0.00000 -0.00073 -0.00073 1.73306 A35 1.86750 -0.00005 0.00000 -0.00053 -0.00053 1.86697 A36 1.58423 0.00014 0.00000 0.00354 0.00354 1.58777 A37 1.87254 0.00000 0.00000 0.00001 0.00001 1.87256 A38 2.08287 -0.00005 0.00000 -0.00149 -0.00149 2.08138 A39 2.20604 -0.00003 0.00000 0.00004 0.00004 2.20609 A40 1.86760 -0.00005 0.00000 -0.00069 -0.00069 1.86692 A41 1.73386 0.00007 0.00000 -0.00081 -0.00081 1.73305 A42 1.58421 0.00014 0.00000 0.00346 0.00346 1.58767 A43 1.87252 0.00000 0.00000 0.00006 0.00006 1.87258 A44 2.20602 -0.00003 0.00000 0.00010 0.00010 2.20612 A45 2.08284 -0.00005 0.00000 -0.00143 -0.00143 2.08141 A46 1.88581 0.00000 0.00000 0.00005 0.00005 1.88586 A47 2.27714 -0.00009 0.00000 -0.00047 -0.00047 2.27667 A48 2.11997 0.00009 0.00000 0.00050 0.00050 2.12047 A49 1.89985 0.00001 0.00000 -0.00067 -0.00067 1.89919 D1 -2.96868 -0.00004 0.00000 -0.00139 -0.00139 -2.97007 D2 0.61880 0.00020 0.00000 0.00201 0.00201 0.62080 D3 -1.18325 0.00007 0.00000 0.00100 0.00100 -1.18224 D4 -0.07907 -0.00009 0.00000 -0.00222 -0.00222 -0.08129 D5 -2.77478 0.00015 0.00000 0.00118 0.00118 -2.77360 D6 1.70636 0.00002 0.00000 0.00017 0.00017 1.70653 D7 0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 D8 2.89097 -0.00005 0.00000 -0.00080 -0.00080 2.89016 D9 -2.89090 0.00005 0.00000 0.00078 0.00078 -2.89012 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00001 D11 -0.58592 -0.00018 0.00000 -0.00160 -0.00160 -0.58751 D12 -2.78527 -0.00021 0.00000 -0.00303 -0.00303 -2.78830 D13 1.50640 -0.00019 0.00000 -0.00329 -0.00329 1.50311 D14 2.98624 0.00004 0.00000 0.00174 0.00174 2.98798 D15 0.78688 0.00001 0.00000 0.00031 0.00031 0.78719 D16 -1.20463 0.00003 0.00000 0.00005 0.00005 -1.20458 D17 1.17037 0.00006 0.00000 0.00111 0.00111 1.17148 D18 -1.02899 0.00003 0.00000 -0.00032 -0.00032 -1.02930 D19 -3.02050 0.00004 0.00000 -0.00058 -0.00058 -3.02108 D20 1.01621 -0.00006 0.00000 -0.00080 -0.00080 1.01541 D21 2.96091 -0.00005 0.00000 -0.00126 -0.00126 2.95966 D22 -1.22926 -0.00007 0.00000 -0.00212 -0.00212 -1.23138 D23 3.12638 -0.00001 0.00000 -0.00053 -0.00053 3.12585 D24 -1.21210 0.00000 0.00000 -0.00099 -0.00099 -1.21309 D25 0.88090 -0.00002 0.00000 -0.00185 -0.00185 0.87905 D26 -1.09163 -0.00005 0.00000 -0.00062 -0.00062 -1.09225 D27 0.85307 -0.00004 0.00000 -0.00108 -0.00108 0.85199 D28 2.94608 -0.00005 0.00000 -0.00194 -0.00194 2.94414 D29 2.96861 0.00004 0.00000 0.00154 0.00154 2.97015 D30 0.07900 0.00009 0.00000 0.00240 0.00240 0.08140 D31 -0.61872 -0.00020 0.00000 -0.00217 -0.00217 -0.62089 D32 2.77485 -0.00015 0.00000 -0.00131 -0.00131 2.77354 D33 1.18318 -0.00007 0.00000 -0.00092 -0.00092 1.18226 D34 -1.70643 -0.00002 0.00000 -0.00006 -0.00006 -1.70649 D35 2.78488 0.00021 0.00000 0.00355 0.00355 2.78843 D36 -1.50682 0.00019 0.00000 0.00385 0.00385 -1.50297 D37 0.58553 0.00018 0.00000 0.00212 0.00212 0.58765 D38 -0.78713 -0.00001 0.00000 -0.00008 -0.00008 -0.78722 D39 1.20435 -0.00003 0.00000 0.00021 0.00021 1.20456 D40 -2.98648 -0.00004 0.00000 -0.00151 -0.00151 -2.98800 D41 1.02871 -0.00003 0.00000 0.00062 0.00062 1.02934 D42 3.02020 -0.00004 0.00000 0.00092 0.00092 3.02112 D43 -1.17063 -0.00006 0.00000 -0.00081 -0.00081 -1.17144 D44 -2.96109 0.00005 0.00000 0.00144 0.00144 -2.95964 D45 -1.01642 0.00006 0.00000 0.00101 0.00101 -1.01541 D46 1.22906 0.00007 0.00000 0.00235 0.00235 1.23141 D47 1.21194 0.00001 0.00000 0.00116 0.00116 1.21310 D48 -3.12658 0.00001 0.00000 0.00073 0.00073 -3.12585 D49 -0.88109 0.00002 0.00000 0.00206 0.00206 -0.87903 D50 -0.85321 0.00004 0.00000 0.00122 0.00122 -0.85200 D51 1.09146 0.00005 0.00000 0.00079 0.00079 1.09224 D52 -2.94625 0.00005 0.00000 0.00212 0.00212 -2.94413 D53 0.00025 0.00000 0.00000 -0.00033 -0.00034 -0.00008 D54 2.19157 0.00001 0.00000 0.00098 0.00098 2.19255 D55 -2.06359 0.00000 0.00000 0.00108 0.00107 -2.06252 D56 -2.19104 -0.00001 0.00000 -0.00167 -0.00167 -2.19271 D57 0.00027 0.00000 0.00000 -0.00035 -0.00035 -0.00008 D58 2.02830 -0.00001 0.00000 -0.00026 -0.00026 2.02804 D59 2.06414 0.00000 0.00000 -0.00180 -0.00180 2.06234 D60 -2.02773 0.00001 0.00000 -0.00048 -0.00048 -2.02821 D61 0.00029 0.00000 0.00000 -0.00039 -0.00039 -0.00009 D62 1.86805 -0.00003 0.00000 -0.00299 -0.00299 1.86506 D63 -0.07263 -0.00001 0.00000 -0.00213 -0.00213 -0.07476 D64 -2.73607 0.00015 0.00000 0.00039 0.00039 -2.73569 D65 -1.24837 -0.00013 0.00000 -0.00713 -0.00712 -1.25549 D66 3.09414 -0.00011 0.00000 -0.00626 -0.00626 3.08787 D67 0.43069 0.00006 0.00000 -0.00375 -0.00375 0.42694 D68 0.11937 0.00002 0.00000 0.00343 0.00343 0.12281 D69 -3.04467 0.00010 0.00000 0.00710 0.00710 -3.03757 D70 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D71 -1.84717 -0.00006 0.00000 0.00105 0.00105 -1.84612 D72 1.81624 0.00013 0.00000 0.00399 0.00399 1.82023 D73 1.84730 0.00006 0.00000 -0.00115 -0.00115 1.84615 D74 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D75 -2.61976 0.00019 0.00000 0.00295 0.00295 -2.61681 D76 -1.81596 -0.00013 0.00000 -0.00444 -0.00445 -1.82040 D77 2.61994 -0.00019 0.00000 -0.00327 -0.00327 2.61666 D78 0.00017 0.00000 0.00000 -0.00034 -0.00034 -0.00017 D79 -1.86820 0.00003 0.00000 0.00315 0.00315 -1.86505 D80 1.24822 0.00013 0.00000 0.00729 0.00729 1.25551 D81 0.07261 0.00001 0.00000 0.00210 0.00210 0.07471 D82 -3.09416 0.00011 0.00000 0.00624 0.00624 -3.08792 D83 2.73591 -0.00015 0.00000 -0.00009 -0.00009 2.73582 D84 -0.43086 -0.00006 0.00000 0.00405 0.00405 -0.42681 D85 -0.11937 -0.00002 0.00000 -0.00342 -0.00342 -0.12279 D86 3.04468 -0.00010 0.00000 -0.00710 -0.00710 3.03758 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.014179 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-1.266386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.356986 0.701121 -0.617555 2 6 0 1.404578 1.367068 0.147437 3 6 0 1.403875 -1.367510 0.147961 4 6 0 2.356646 -0.702341 -0.617274 5 1 0 2.923695 1.238799 -1.374433 6 1 0 2.923100 -1.240599 -1.373929 7 1 0 1.281774 -2.442623 0.039208 8 1 0 1.282945 2.442185 0.038202 9 6 0 0.976463 -0.779030 1.476413 10 1 0 0.008844 -1.182771 1.786953 11 1 0 1.696487 -1.140443 2.222343 12 6 0 0.976803 0.779331 1.476093 13 1 0 0.009340 1.183632 1.786388 14 1 0 1.696916 1.140733 2.221943 15 6 0 -1.478863 -1.138315 -0.258567 16 6 0 -0.371146 -0.699050 -1.135372 17 6 0 -0.370863 0.698812 -1.135700 18 6 0 -1.478351 1.138968 -0.259091 19 8 0 -2.051148 0.000578 0.321129 20 1 0 -0.051798 -1.340255 -1.943779 21 1 0 -0.051125 1.339536 -1.944329 22 8 0 -1.880493 -2.242221 -0.003238 23 8 0 -1.879497 2.243161 -0.004237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391323 0.000000 3 C 2.402846 2.734578 0.000000 4 C 1.403463 2.402847 1.391332 0.000000 5 H 1.087713 2.154126 3.379406 2.159366 0.000000 6 H 2.159366 3.379407 2.154136 1.087713 2.479398 7 H 3.386819 3.813206 1.087476 2.148231 4.271669 8 H 2.148229 1.087475 3.813194 3.386817 2.477042 9 C 2.912284 2.560313 1.514521 2.508846 3.998834 10 H 3.852854 3.337330 2.160217 3.394598 4.935051 11 H 3.448571 3.267730 2.107187 2.948078 4.483707 12 C 2.508861 1.514514 2.560322 2.912302 3.482383 13 H 3.394585 2.160208 3.337289 3.852834 4.299686 14 H 2.948169 2.107194 3.267805 3.448668 3.801121 15 C 4.269208 3.841356 2.920270 3.876838 5.126241 16 C 3.109875 3.011252 2.290084 2.776560 3.829933 17 C 2.776624 2.290239 3.011173 3.109871 3.347042 18 C 3.876856 2.920372 3.841269 4.269182 4.542242 19 O 4.561089 3.720148 3.720058 4.561068 5.399739 20 H 3.424664 3.718038 2.548549 2.822614 3.978597 21 H 2.822570 2.548590 3.717903 3.424573 3.030591 22 O 5.195853 4.882762 3.402214 4.549903 6.089163 23 O 4.549927 3.402307 4.882688 5.195835 5.094785 6 7 8 9 10 6 H 0.000000 7 H 2.477049 0.000000 8 H 4.271665 4.884808 0.000000 9 C 3.482369 2.219530 3.540990 0.000000 10 H 4.299699 2.502436 4.221584 1.093494 0.000000 11 H 3.801024 2.575603 4.216244 1.097936 1.743415 12 C 3.998852 3.540993 2.219535 1.558362 2.209848 13 H 4.935028 4.221546 2.502435 2.209855 2.366404 14 H 4.483811 4.216291 2.575631 2.181824 2.904733 15 C 4.542221 3.067736 4.531626 3.027849 2.529704 16 C 3.346976 2.674291 3.739071 2.940046 2.986363 17 C 3.829916 3.739014 2.674411 3.289748 3.496631 18 C 5.126204 4.531563 3.067818 3.566063 3.433441 19 O 5.399711 4.142109 4.142181 3.333001 2.791508 20 H 3.030623 2.631704 4.473996 3.615246 3.734547 21 H 3.978501 4.473898 2.631731 4.152799 4.504231 22 O 5.094758 3.168895 5.652674 3.534473 2.810127 23 O 6.089136 5.652618 3.168982 4.413896 4.302466 11 12 13 14 15 11 H 0.000000 12 C 2.181827 0.000000 13 H 2.904798 1.093494 0.000000 14 H 2.281176 1.097937 1.743405 0.000000 15 C 4.029611 3.566049 3.433370 4.629531 0.000000 16 C 3.967894 3.289730 3.496562 4.351235 1.479451 17 C 4.351235 2.940093 2.986336 3.967967 2.317770 18 C 4.629560 3.027867 2.529664 4.029621 2.277283 19 O 4.354458 3.332999 2.791453 4.354426 1.400226 20 H 4.522498 4.152852 4.504208 5.154273 2.217483 21 H 5.154182 3.615211 3.734462 4.522498 3.319634 22 O 4.354528 4.413880 4.302406 5.403116 1.202127 23 O 5.403157 3.534491 2.810097 4.354533 3.414611 16 17 18 19 20 16 C 0.000000 17 C 1.397862 0.000000 18 C 2.317775 1.479429 0.000000 19 O 2.330940 2.330931 1.400244 0.000000 20 H 1.080115 2.216436 3.319604 3.305305 0.000000 21 H 2.216451 1.080111 2.217482 3.305329 2.679791 22 O 2.437465 3.494442 3.414618 2.272550 2.814848 23 O 3.494452 2.437458 1.202128 2.272556 4.465779 21 22 23 21 H 0.000000 22 O 4.465804 0.000000 23 O 2.814860 4.485383 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332448 0.701702 -0.701587 2 6 0 1.410458 1.367283 0.100109 3 6 0 1.410332 -1.367295 0.100050 4 6 0 2.332404 -0.701760 -0.701605 5 1 0 2.869104 1.239663 -1.479866 6 1 0 2.869033 -1.239735 -1.479893 7 1 0 1.284301 -2.442411 -0.004100 8 1 0 1.284439 2.442397 -0.004060 9 6 0 1.034925 -0.779192 1.444289 10 1 0 0.080232 -1.183205 1.792232 11 1 0 1.783560 -1.140614 2.161494 12 6 0 1.034935 0.779169 1.444303 13 1 0 0.080225 1.183199 1.792177 14 1 0 1.783510 1.140563 2.161588 15 6 0 -1.486112 -1.138623 -0.193713 16 6 0 -0.413516 -0.698935 -1.112946 17 6 0 -0.413530 0.698927 -1.112972 18 6 0 -1.486083 1.138660 -0.193747 19 8 0 -2.035589 0.000023 0.408112 20 1 0 -0.125802 -1.339898 -1.933333 21 1 0 -0.125696 1.339893 -1.933310 22 8 0 -1.877257 -2.242669 0.076836 23 8 0 -1.877212 2.242713 0.076801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958431 0.8577774 0.6606963 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1956711622 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000033 -0.000538 -0.000027 Ang= -0.06 deg. 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(RB3LYP) = -612.679310677 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0092 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 0.000067781 -0.000033988 -0.000028972 2 6 -0.000024880 0.000013976 0.000016079 3 6 -0.000020136 -0.000013831 0.000017772 4 6 0.000064490 0.000033605 -0.000029784 5 1 0.000007130 -0.000000280 0.000015016 6 1 0.000006946 0.000000255 0.000014663 7 1 -0.000008150 0.000008908 0.000006531 8 1 -0.000006774 -0.000008575 0.000007884 9 6 0.000037248 -0.000012435 0.000008099 10 1 -0.000016117 -0.000006692 0.000004249 11 1 -0.000000855 0.000007292 0.000003079 12 6 0.000039656 0.000012268 0.000009990 13 1 -0.000016638 0.000006513 0.000003886 14 1 -0.000000129 -0.000006999 0.000002624 15 6 -0.000026286 0.000060383 -0.000059689 16 6 -0.000005014 -0.000051585 0.000023181 17 6 0.000000937 0.000051409 0.000023792 18 6 -0.000030052 -0.000060507 -0.000056244 19 8 0.000003116 0.000001255 -0.000000782 20 1 -0.000051279 0.000021051 -0.000024379 21 1 -0.000054171 -0.000021316 -0.000027291 22 8 0.000016239 -0.000003691 0.000035468 23 8 0.000016937 0.000002983 0.000034828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067781 RMS 0.000027658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068632 RMS 0.000015352 Search for a saddle point. Step number 4 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03071 0.00106 0.00214 0.00514 0.01161 Eigenvalues --- 0.01415 0.01464 0.01493 0.01749 0.01774 Eigenvalues --- 0.02052 0.02357 0.02825 0.03389 0.03473 Eigenvalues --- 0.03620 0.03914 0.03914 0.04115 0.04346 Eigenvalues --- 0.04610 0.04705 0.05173 0.05331 0.06646 Eigenvalues --- 0.07324 0.07616 0.07845 0.08386 0.09051 Eigenvalues --- 0.10573 0.10892 0.11822 0.11916 0.12743 Eigenvalues --- 0.12885 0.14976 0.17877 0.18298 0.22873 Eigenvalues --- 0.24105 0.26502 0.26799 0.27308 0.27727 Eigenvalues --- 0.28053 0.29030 0.29336 0.29414 0.31239 Eigenvalues --- 0.31850 0.32911 0.32970 0.33389 0.33424 Eigenvalues --- 0.34712 0.34903 0.35214 0.40125 0.41310 Eigenvalues --- 0.44505 0.80629 0.82204 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D75 D31 1 -0.55753 -0.55743 -0.14617 0.14612 -0.13830 D2 D37 D11 D32 D5 1 0.13825 0.13187 -0.13187 -0.12975 0.12973 RFO step: Lambda0=7.753635735D-09 Lambda=-5.14014746D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038840 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62922 0.00007 0.00000 0.00014 0.00014 2.62936 R2 2.65216 -0.00002 0.00000 -0.00001 -0.00001 2.65215 R3 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R4 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R5 2.86202 0.00000 0.00000 0.00003 0.00003 2.86205 R6 4.32792 0.00007 0.00000 0.00053 0.00053 4.32845 R7 2.62924 0.00006 0.00000 0.00010 0.00010 2.62934 R8 2.05503 -0.00001 0.00000 -0.00003 -0.00003 2.05500 R9 2.86203 0.00000 0.00000 0.00001 0.00001 2.86204 R10 4.32763 0.00007 0.00000 0.00103 0.00103 4.32866 R11 2.05548 -0.00001 0.00000 -0.00003 -0.00003 2.05545 R12 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R13 2.07480 0.00000 0.00000 -0.00001 -0.00001 2.07479 R14 2.94488 -0.00001 0.00000 0.00006 0.00006 2.94493 R15 2.06640 0.00002 0.00000 0.00007 0.00007 2.06647 R16 2.07480 0.00000 0.00000 -0.00002 -0.00002 2.07478 R17 2.79576 -0.00002 0.00000 -0.00007 -0.00007 2.79569 R18 2.64604 -0.00002 0.00000 -0.00009 -0.00009 2.64595 R19 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 R20 2.64158 0.00001 0.00000 0.00005 0.00005 2.64162 R21 2.04112 -0.00001 0.00000 0.00001 0.00001 2.04113 R22 2.79572 -0.00002 0.00000 0.00000 0.00000 2.79572 R23 2.04111 -0.00001 0.00000 0.00002 0.00002 2.04113 R24 2.64608 -0.00002 0.00000 -0.00015 -0.00015 2.64593 R25 2.27169 0.00000 0.00000 0.00003 0.00003 2.27172 A1 2.06959 -0.00001 0.00000 -0.00004 -0.00004 2.06955 A2 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A3 2.08815 0.00000 0.00000 0.00007 0.00007 2.08822 A4 2.08810 0.00000 0.00000 0.00003 0.00003 2.08813 A5 2.08284 0.00000 0.00000 -0.00013 -0.00013 2.08271 A6 1.65385 0.00003 0.00000 0.00043 0.00043 1.65428 A7 2.02661 -0.00001 0.00000 -0.00008 -0.00008 2.02653 A8 1.71680 0.00000 0.00000 -0.00003 -0.00003 1.71677 A9 1.73079 -0.00001 0.00000 -0.00002 -0.00002 1.73077 A10 2.08809 0.00000 0.00000 0.00005 0.00005 2.08814 A11 2.08280 0.00000 0.00000 -0.00008 -0.00008 2.08272 A12 1.65390 0.00003 0.00000 0.00035 0.00035 1.65425 A13 2.02659 -0.00001 0.00000 -0.00004 -0.00004 2.02654 A14 1.71682 -0.00001 0.00000 -0.00007 -0.00007 1.71675 A15 1.73086 -0.00001 0.00000 -0.00011 -0.00011 1.73075 A16 2.06958 -0.00001 0.00000 -0.00003 -0.00003 2.06955 A17 2.08816 0.00000 0.00000 0.00007 0.00007 2.08822 A18 2.09745 0.00000 0.00000 0.00003 0.00003 2.09748 A19 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A20 1.85766 0.00001 0.00000 0.00004 0.00004 1.85770 A21 1.96960 0.00000 0.00000 -0.00003 -0.00003 1.96957 A22 1.83986 0.00000 0.00000 0.00001 0.00001 1.83987 A23 1.94924 0.00000 0.00000 0.00004 0.00004 1.94927 A24 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A25 1.96960 0.00000 0.00000 -0.00002 -0.00002 1.96958 A26 1.93409 0.00000 0.00000 0.00001 0.00001 1.93410 A27 1.85768 0.00001 0.00000 0.00003 0.00003 1.85771 A28 1.94925 0.00000 0.00000 0.00002 0.00002 1.94927 A29 1.90622 0.00000 0.00000 -0.00006 -0.00006 1.90616 A30 1.83985 0.00000 0.00000 0.00002 0.00002 1.83987 A31 1.88586 0.00001 0.00000 0.00008 0.00008 1.88594 A32 2.27665 0.00000 0.00000 -0.00003 -0.00003 2.27662 A33 2.12049 -0.00001 0.00000 -0.00005 -0.00006 2.12043 A34 1.73306 0.00000 0.00000 -0.00002 -0.00002 1.73304 A35 1.86697 0.00000 0.00000 -0.00011 -0.00011 1.86686 A36 1.58777 0.00002 0.00000 0.00066 0.00066 1.58843 A37 1.87256 -0.00001 0.00000 -0.00003 -0.00003 1.87252 A38 2.08138 0.00000 0.00000 -0.00010 -0.00010 2.08128 A39 2.20609 0.00000 0.00000 -0.00018 -0.00018 2.20591 A40 1.86692 -0.00001 0.00000 -0.00002 -0.00002 1.86689 A41 1.73305 0.00000 0.00000 -0.00001 -0.00001 1.73304 A42 1.58767 0.00002 0.00000 0.00084 0.00084 1.58851 A43 1.87258 -0.00001 0.00000 -0.00008 -0.00008 1.87251 A44 2.20612 -0.00001 0.00000 -0.00023 -0.00023 2.20588 A45 2.08141 0.00000 0.00000 -0.00015 -0.00015 2.08126 A46 1.88586 0.00001 0.00000 0.00009 0.00009 1.88594 A47 2.27667 0.00000 0.00000 -0.00007 -0.00007 2.27660 A48 2.12047 -0.00001 0.00000 -0.00002 -0.00002 2.12045 A49 1.89919 -0.00001 0.00000 -0.00005 -0.00005 1.89914 D1 -2.97007 0.00000 0.00000 -0.00009 -0.00009 -2.97016 D2 0.62080 0.00002 0.00000 0.00035 0.00035 0.62115 D3 -1.18224 0.00001 0.00000 0.00014 0.00014 -1.18211 D4 -0.08129 0.00000 0.00000 0.00018 0.00018 -0.08111 D5 -2.77360 0.00002 0.00000 0.00062 0.00062 -2.77298 D6 1.70653 0.00001 0.00000 0.00041 0.00041 1.70695 D7 0.00004 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D8 2.89016 0.00000 0.00000 0.00024 0.00024 2.89041 D9 -2.89012 0.00000 0.00000 -0.00035 -0.00035 -2.89047 D10 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -0.58751 -0.00002 0.00000 -0.00031 -0.00031 -0.58782 D12 -2.78830 -0.00002 0.00000 -0.00032 -0.00032 -2.78862 D13 1.50311 -0.00002 0.00000 -0.00037 -0.00037 1.50274 D14 2.98798 0.00000 0.00000 0.00009 0.00009 2.98806 D15 0.78719 0.00000 0.00000 0.00007 0.00007 0.78726 D16 -1.20458 0.00000 0.00000 0.00003 0.00003 -1.20455 D17 1.17148 0.00001 0.00000 0.00015 0.00015 1.17164 D18 -1.02930 0.00002 0.00000 0.00014 0.00014 -1.02916 D19 -3.02108 0.00001 0.00000 0.00010 0.00010 -3.02098 D20 1.01541 0.00000 0.00000 -0.00006 -0.00006 1.01535 D21 2.95966 -0.00001 0.00000 -0.00016 -0.00016 2.95950 D22 -1.23138 0.00000 0.00000 -0.00014 -0.00014 -1.23153 D23 3.12585 0.00001 0.00000 0.00006 0.00006 3.12591 D24 -1.21309 0.00000 0.00000 -0.00003 -0.00003 -1.21313 D25 0.87905 0.00001 0.00000 -0.00002 -0.00002 0.87903 D26 -1.09225 0.00000 0.00000 -0.00003 -0.00003 -1.09228 D27 0.85199 -0.00001 0.00000 -0.00013 -0.00013 0.85187 D28 2.94414 -0.00001 0.00000 -0.00011 -0.00011 2.94403 D29 2.97015 0.00000 0.00000 -0.00003 -0.00003 2.97012 D30 0.08140 0.00000 0.00000 -0.00036 -0.00036 0.08104 D31 -0.62089 -0.00002 0.00000 -0.00022 -0.00022 -0.62111 D32 2.77354 -0.00002 0.00000 -0.00055 -0.00055 2.77299 D33 1.18226 -0.00001 0.00000 -0.00017 -0.00017 1.18210 D34 -1.70649 -0.00001 0.00000 -0.00050 -0.00050 -1.70699 D35 2.78843 0.00002 0.00000 0.00026 0.00026 2.78870 D36 -1.50297 0.00002 0.00000 0.00030 0.00030 -1.50267 D37 0.58765 0.00002 0.00000 0.00023 0.00023 0.58788 D38 -0.78722 0.00000 0.00000 0.00010 0.00010 -0.78712 D39 1.20456 0.00000 0.00000 0.00014 0.00014 1.20470 D40 -2.98800 0.00000 0.00000 0.00007 0.00007 -2.98793 D41 1.02934 -0.00002 0.00000 -0.00005 -0.00005 1.02928 D42 3.02112 -0.00001 0.00000 -0.00002 -0.00002 3.02110 D43 -1.17144 -0.00001 0.00000 -0.00008 -0.00008 -1.17153 D44 -2.95964 0.00001 0.00000 0.00022 0.00022 -2.95942 D45 -1.01541 0.00000 0.00000 0.00014 0.00014 -1.01526 D46 1.23141 0.00000 0.00000 0.00019 0.00019 1.23160 D47 1.21310 0.00000 0.00000 0.00011 0.00011 1.21320 D48 -3.12585 -0.00001 0.00000 0.00003 0.00003 -3.12582 D49 -0.87903 -0.00001 0.00000 0.00007 0.00007 -0.87896 D50 -0.85200 0.00001 0.00000 0.00020 0.00020 -0.85180 D51 1.09224 0.00000 0.00000 0.00012 0.00012 1.09236 D52 -2.94413 0.00001 0.00000 0.00017 0.00017 -2.94396 D53 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00005 D54 2.19255 0.00000 0.00000 0.00004 0.00004 2.19259 D55 -2.06252 -0.00001 0.00000 0.00004 0.00004 -2.06248 D56 -2.19271 0.00000 0.00000 0.00002 0.00002 -2.19270 D57 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D58 2.02804 0.00000 0.00000 0.00002 0.00002 2.02806 D59 2.06234 0.00001 0.00000 0.00002 0.00002 2.06236 D60 -2.02821 0.00000 0.00000 0.00003 0.00003 -2.02818 D61 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00007 D62 1.86506 -0.00001 0.00000 -0.00004 -0.00004 1.86502 D63 -0.07476 0.00000 0.00000 0.00010 0.00010 -0.07466 D64 -2.73569 0.00002 0.00000 0.00070 0.00070 -2.73499 D65 -1.25549 0.00001 0.00000 0.00045 0.00045 -1.25505 D66 3.08787 0.00001 0.00000 0.00058 0.00058 3.08846 D67 0.42694 0.00003 0.00000 0.00118 0.00118 0.42813 D68 0.12281 0.00001 0.00000 -0.00008 -0.00008 0.12273 D69 -3.03757 -0.00001 0.00000 -0.00051 -0.00051 -3.03808 D70 0.00000 0.00000 0.00000 -0.00005 -0.00005 -0.00005 D71 -1.84612 0.00000 0.00000 0.00000 0.00000 -1.84612 D72 1.82023 0.00002 0.00000 0.00094 0.00094 1.82117 D73 1.84615 0.00000 0.00000 -0.00013 -0.00013 1.84601 D74 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D75 -2.61681 0.00002 0.00000 0.00086 0.00086 -2.61595 D76 -1.82040 -0.00002 0.00000 -0.00075 -0.00075 -1.82115 D77 2.61666 -0.00002 0.00000 -0.00070 -0.00070 2.61596 D78 -0.00017 0.00000 0.00000 0.00024 0.00024 0.00007 D79 -1.86505 0.00001 0.00000 0.00009 0.00009 -1.86496 D80 1.25551 -0.00001 0.00000 -0.00041 -0.00041 1.25510 D81 0.07471 0.00000 0.00000 0.00004 0.00004 0.07475 D82 -3.08792 -0.00001 0.00000 -0.00046 -0.00046 -3.08838 D83 2.73582 -0.00002 0.00000 -0.00086 -0.00086 2.73497 D84 -0.42681 -0.00003 0.00000 -0.00136 -0.00136 -0.42816 D85 -0.12279 -0.00001 0.00000 0.00003 0.00003 -0.12276 D86 3.03758 0.00001 0.00000 0.00048 0.00048 3.03806 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-2.531306D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357395 0.701116 -0.617366 2 6 0 1.404607 1.367020 0.147324 3 6 0 1.404065 -1.367531 0.147908 4 6 0 2.357094 -0.702341 -0.617086 5 1 0 2.924546 1.238868 -1.373837 6 1 0 2.924004 -1.240640 -1.373349 7 1 0 1.281948 -2.442626 0.039159 8 1 0 1.282986 2.442129 0.038159 9 6 0 0.976542 -0.779087 1.476345 10 1 0 0.008909 -1.182916 1.786856 11 1 0 1.696558 -1.140389 2.222327 12 6 0 0.976814 0.779304 1.476002 13 1 0 0.009302 1.183600 1.786280 14 1 0 1.696905 1.140686 2.221869 15 6 0 -1.479098 -1.138192 -0.258581 16 6 0 -0.371539 -0.699037 -1.135576 17 6 0 -0.371176 0.698850 -1.135884 18 6 0 -1.478570 1.138948 -0.259128 19 8 0 -2.051314 0.000659 0.321148 20 1 0 -0.052836 -1.340098 -1.944357 21 1 0 -0.052192 1.339369 -1.944988 22 8 0 -1.880413 -2.242121 -0.002774 23 8 0 -1.879370 2.243194 -0.003883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391396 0.000000 3 C 2.402870 2.734551 0.000000 4 C 1.403457 2.402875 1.391387 0.000000 5 H 1.087698 2.154197 3.379481 2.159391 0.000000 6 H 2.159392 3.379483 2.154192 1.087698 2.479509 7 H 3.386845 3.813154 1.087459 2.148298 4.271778 8 H 2.148301 1.087459 3.813163 3.386849 2.477153 9 C 2.912281 2.560335 1.514525 2.508838 3.998800 10 H 3.852953 3.337396 2.160253 3.394681 4.935176 11 H 3.448435 3.267717 2.107216 2.947958 4.483438 12 C 2.508846 1.514530 2.560328 2.912295 3.482304 13 H 3.394679 2.160254 3.337349 3.852930 4.299772 14 H 2.948004 2.107227 3.267755 3.448516 3.800769 15 C 4.269714 3.841432 2.920695 3.877481 5.127016 16 C 3.110635 3.011497 2.290630 2.777459 3.830982 17 C 2.777403 2.290519 3.011567 3.110618 3.348137 18 C 3.877456 2.920605 3.841575 4.269754 4.543126 19 O 4.561597 3.720288 3.720429 4.561639 5.400492 20 H 3.425883 3.718569 2.549684 2.824208 3.980121 21 H 2.824192 2.549666 3.718630 3.425867 3.032702 22 O 5.196094 4.882601 3.402265 4.550250 6.089724 23 O 4.550225 3.402213 4.882757 5.196135 5.095395 6 7 8 9 10 6 H 0.000000 7 H 2.477155 0.000000 8 H 4.271778 4.884755 0.000000 9 C 3.482298 2.219491 3.540977 0.000000 10 H 4.299768 2.502387 4.221630 1.093530 0.000000 11 H 3.800731 2.575644 4.216167 1.097929 1.743445 12 C 3.998816 3.540968 2.219486 1.558392 2.209927 13 H 4.935148 4.221560 2.502417 2.209922 2.366516 14 H 4.483534 4.216223 2.575592 2.181801 2.904770 15 C 4.543183 3.068154 4.531651 3.028052 2.529818 16 C 3.348205 2.674719 3.739255 2.940385 2.986551 17 C 3.830956 3.739307 2.674631 3.290044 3.496844 18 C 5.127045 4.531788 3.068037 3.566273 3.433613 19 O 5.400549 4.142438 4.142271 3.333226 2.791714 20 H 3.032742 2.632784 4.474375 3.616014 3.735033 21 H 3.980071 4.474400 2.632803 4.153513 4.504699 22 O 5.095475 3.168989 5.652519 3.534184 2.809667 23 O 6.089741 5.652671 3.168886 4.413785 4.302391 11 12 13 14 15 11 H 0.000000 12 C 2.181801 0.000000 13 H 2.904805 1.093530 0.000000 14 H 2.281075 1.097928 1.743440 0.000000 15 C 4.029851 3.566101 3.433294 4.629569 0.000000 16 C 3.968290 3.289968 3.496656 4.351491 1.479414 17 C 4.351540 2.940323 2.986434 3.968209 2.317731 18 C 4.629734 3.028024 2.529714 4.029763 2.277140 19 O 4.354654 3.333097 2.791433 4.354485 1.400178 20 H 4.523441 4.153420 4.504505 5.154932 2.217392 21 H 5.154982 3.616033 3.735024 4.523440 3.319388 22 O 4.354263 4.413563 4.302012 5.402742 1.202145 23 O 5.402953 3.534235 2.809716 4.354220 3.414507 16 17 18 19 20 16 C 0.000000 17 C 1.397887 0.000000 18 C 2.317729 1.479429 0.000000 19 O 2.330936 2.330939 1.400163 0.000000 20 H 1.080119 2.216366 3.319395 3.305156 0.000000 21 H 2.216355 1.080122 2.217397 3.305148 2.679467 22 O 2.437428 3.494432 3.414503 2.272487 2.814859 23 O 3.494425 2.437432 1.202144 2.272482 4.465607 21 22 23 21 H 0.000000 22 O 4.465609 0.000000 23 O 2.814848 4.485316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332812 0.701900 -0.701392 2 6 0 1.410367 1.367327 0.100034 3 6 0 1.410622 -1.367224 0.099904 4 6 0 2.332920 -0.701557 -0.701478 5 1 0 2.869893 1.240014 -1.479251 6 1 0 2.870073 -1.239495 -1.479409 7 1 0 1.284664 -2.442326 -0.004292 8 1 0 1.284278 2.442429 -0.004017 9 6 0 1.035040 -0.779248 1.444154 10 1 0 0.080360 -1.183440 1.792038 11 1 0 1.783688 -1.140531 2.161406 12 6 0 1.034856 0.779144 1.444220 13 1 0 0.080059 1.183075 1.792084 14 1 0 1.783371 1.140544 2.161549 15 6 0 -1.486259 -1.138626 -0.193831 16 6 0 -0.413851 -0.698920 -1.113213 17 6 0 -0.413896 0.698967 -1.113159 18 6 0 -1.486398 1.138514 -0.193785 19 8 0 -2.035765 -0.000093 0.408069 20 1 0 -0.126735 -1.339679 -1.933975 21 1 0 -0.126874 1.339789 -1.933909 22 8 0 -1.876985 -2.242739 0.077128 23 8 0 -1.877257 2.242576 0.077186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576462 0.6606271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1686672903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000009 -0.000035 Ang= 0.00 deg. 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(RB3LYP) = -612.679310958 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0092 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 0.000001781 -0.000007058 -0.000005823 2 6 0.000008282 -0.000001460 0.000004006 3 6 0.000004349 0.000000274 0.000003309 4 6 0.000004647 0.000008277 -0.000006129 5 1 0.000002005 0.000001677 -0.000000771 6 1 0.000001987 -0.000001459 -0.000000736 7 1 -0.000004683 -0.000001390 -0.000000722 8 1 -0.000005743 0.000001097 -0.000001523 9 6 0.000001076 -0.000000292 0.000000343 10 1 0.000003600 0.000003614 -0.000003395 11 1 0.000001528 -0.000000892 0.000000885 12 6 -0.000000295 0.000000118 -0.000000149 13 1 0.000003914 -0.000003157 -0.000002290 14 1 0.000002628 0.000000987 0.000000565 15 6 0.000005155 -0.000011772 0.000005783 16 6 -0.000005475 -0.000008176 0.000000004 17 6 -0.000010695 0.000008354 -0.000001600 18 6 0.000010111 0.000011746 0.000003418 19 8 -0.000014943 -0.000001496 -0.000008685 20 1 -0.000006365 0.000004680 -0.000003482 21 1 -0.000005660 -0.000004809 -0.000001774 22 8 0.000001803 0.000006270 0.000009101 23 8 0.000000994 -0.000005132 0.000009667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014943 RMS 0.000005250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008977 RMS 0.000002922 Search for a saddle point. Step number 5 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03057 0.00110 0.00230 0.00516 0.01018 Eigenvalues --- 0.01415 0.01458 0.01464 0.01675 0.01774 Eigenvalues --- 0.02081 0.02357 0.02891 0.03436 0.03474 Eigenvalues --- 0.03620 0.03914 0.03992 0.04115 0.04323 Eigenvalues --- 0.04450 0.04705 0.05173 0.05318 0.06524 Eigenvalues --- 0.07324 0.07616 0.07841 0.08386 0.09029 Eigenvalues --- 0.10576 0.10893 0.11823 0.11916 0.12728 Eigenvalues --- 0.12885 0.14976 0.17877 0.18338 0.22870 Eigenvalues --- 0.24105 0.26477 0.26799 0.27266 0.27727 Eigenvalues --- 0.28039 0.29030 0.29337 0.29414 0.31239 Eigenvalues --- 0.31843 0.32919 0.32970 0.33393 0.33424 Eigenvalues --- 0.34713 0.34903 0.35230 0.40125 0.41286 Eigenvalues --- 0.44503 0.80629 0.82207 Eigenvectors required to have negative eigenvalues: R10 R6 D77 D31 D2 1 -0.56824 -0.55837 -0.14032 -0.14005 0.13773 D75 D37 D11 D32 D5 1 0.13766 0.13304 -0.13210 -0.12791 0.12681 RFO step: Lambda0=9.026494500D-10 Lambda=-3.24869141D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011728 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00001 0.00000 0.00001 0.00001 2.62936 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R5 2.86205 0.00000 0.00000 -0.00001 -0.00001 2.86204 R6 4.32845 0.00001 0.00000 0.00022 0.00022 4.32868 R7 2.62934 0.00001 0.00000 0.00004 0.00004 2.62938 R8 2.05500 0.00000 0.00000 0.00001 0.00001 2.05500 R9 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R10 4.32866 0.00001 0.00000 -0.00017 -0.00017 4.32849 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07478 R14 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R15 2.06647 0.00000 0.00000 -0.00002 -0.00002 2.06645 R16 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R17 2.79569 0.00000 0.00000 0.00004 0.00004 2.79573 R18 2.64595 0.00000 0.00000 -0.00002 -0.00002 2.64594 R19 2.27172 -0.00001 0.00000 -0.00001 -0.00001 2.27171 R20 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R21 2.04113 0.00000 0.00000 0.00001 0.00001 2.04114 R22 2.79572 0.00000 0.00000 -0.00002 -0.00002 2.79570 R23 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R24 2.64593 0.00000 0.00000 0.00004 0.00004 2.64596 R25 2.27172 0.00000 0.00000 -0.00001 -0.00001 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A4 2.08813 0.00000 0.00000 0.00003 0.00003 2.08817 A5 2.08271 0.00000 0.00000 0.00000 0.00000 2.08271 A6 1.65428 0.00001 0.00000 0.00006 0.00006 1.65433 A7 2.02653 0.00000 0.00000 0.00000 0.00000 2.02653 A8 1.71677 0.00000 0.00000 -0.00007 -0.00007 1.71670 A9 1.73077 -0.00001 0.00000 -0.00007 -0.00007 1.73071 A10 2.08814 0.00000 0.00000 0.00002 0.00002 2.08816 A11 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08269 A12 1.65425 0.00001 0.00000 0.00012 0.00012 1.65437 A13 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A14 1.71675 0.00000 0.00000 -0.00005 -0.00005 1.71671 A15 1.73075 -0.00001 0.00000 -0.00001 -0.00001 1.73074 A16 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93409 A20 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A21 1.96957 0.00000 0.00000 0.00000 0.00000 1.96957 A22 1.83987 0.00000 0.00000 0.00000 0.00000 1.83988 A23 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A24 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A25 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A26 1.93410 0.00000 0.00000 -0.00001 -0.00001 1.93409 A27 1.85771 0.00000 0.00000 0.00001 0.00001 1.85773 A28 1.94927 0.00000 0.00000 -0.00001 -0.00001 1.94926 A29 1.90616 0.00000 0.00000 0.00001 0.00001 1.90617 A30 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A31 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A32 2.27662 0.00001 0.00000 0.00002 0.00002 2.27663 A33 2.12043 0.00000 0.00000 -0.00002 -0.00002 2.12041 A34 1.73304 0.00000 0.00000 0.00000 0.00000 1.73304 A35 1.86686 0.00000 0.00000 0.00002 0.00002 1.86689 A36 1.58843 0.00000 0.00000 0.00017 0.00017 1.58860 A37 1.87252 0.00000 0.00000 -0.00001 -0.00001 1.87251 A38 2.08128 0.00000 0.00000 -0.00001 -0.00001 2.08127 A39 2.20591 0.00000 0.00000 -0.00009 -0.00009 2.20582 A40 1.86689 0.00000 0.00000 -0.00005 -0.00005 1.86685 A41 1.73304 0.00000 0.00000 -0.00003 -0.00003 1.73301 A42 1.58851 0.00000 0.00000 0.00005 0.00005 1.58856 A43 1.87251 0.00000 0.00000 0.00003 0.00003 1.87253 A44 2.20588 0.00000 0.00000 -0.00004 -0.00004 2.20584 A45 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A46 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A47 2.27660 0.00001 0.00000 0.00005 0.00005 2.27665 A48 2.12045 -0.00001 0.00000 -0.00005 -0.00005 2.12040 A49 1.89914 0.00000 0.00000 0.00004 0.00004 1.89918 D1 -2.97016 0.00000 0.00000 0.00009 0.00009 -2.97007 D2 0.62115 0.00000 0.00000 0.00000 0.00000 0.62116 D3 -1.18211 0.00000 0.00000 0.00005 0.00005 -1.18206 D4 -0.08111 0.00000 0.00000 0.00022 0.00022 -0.08089 D5 -2.77298 0.00000 0.00000 0.00013 0.00013 -2.77285 D6 1.70695 0.00000 0.00000 0.00018 0.00018 1.70713 D7 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D8 2.89041 0.00000 0.00000 0.00014 0.00014 2.89055 D9 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.58782 0.00000 0.00000 -0.00004 -0.00004 -0.58787 D12 -2.78862 0.00000 0.00000 -0.00001 -0.00001 -2.78864 D13 1.50274 0.00000 0.00000 -0.00002 -0.00002 1.50272 D14 2.98806 0.00000 0.00000 -0.00013 -0.00013 2.98793 D15 0.78726 0.00000 0.00000 -0.00010 -0.00010 0.78716 D16 -1.20455 0.00000 0.00000 -0.00011 -0.00011 -1.20466 D17 1.17164 0.00000 0.00000 -0.00002 -0.00002 1.17162 D18 -1.02916 0.00001 0.00000 0.00001 0.00001 -1.02915 D19 -3.02098 0.00000 0.00000 0.00001 0.00001 -3.02098 D20 1.01535 0.00000 0.00000 -0.00005 -0.00005 1.01530 D21 2.95950 0.00000 0.00000 -0.00005 -0.00005 2.95945 D22 -1.23153 0.00000 0.00000 -0.00002 -0.00002 -1.23154 D23 3.12591 0.00000 0.00000 -0.00002 -0.00002 3.12589 D24 -1.21313 0.00000 0.00000 -0.00001 -0.00001 -1.21314 D25 0.87903 0.00000 0.00000 0.00002 0.00002 0.87905 D26 -1.09228 0.00000 0.00000 -0.00006 -0.00006 -1.09234 D27 0.85187 0.00000 0.00000 -0.00005 -0.00005 0.85182 D28 2.94403 0.00000 0.00000 -0.00002 -0.00002 2.94401 D29 2.97012 0.00000 0.00000 -0.00001 -0.00001 2.97011 D30 0.08104 0.00000 0.00000 -0.00008 -0.00008 0.08095 D31 -0.62111 0.00000 0.00000 -0.00009 -0.00009 -0.62120 D32 2.77299 0.00000 0.00000 -0.00017 -0.00017 2.77282 D33 1.18210 0.00000 0.00000 -0.00003 -0.00003 1.18207 D34 -1.70699 0.00000 0.00000 -0.00011 -0.00011 -1.70709 D35 2.78870 0.00000 0.00000 0.00000 0.00000 2.78870 D36 -1.50267 0.00000 0.00000 0.00002 0.00002 -1.50266 D37 0.58788 0.00000 0.00000 0.00005 0.00005 0.58793 D38 -0.78712 0.00000 0.00000 -0.00007 -0.00007 -0.78719 D39 1.20470 0.00000 0.00000 -0.00006 -0.00006 1.20465 D40 -2.98793 0.00000 0.00000 -0.00002 -0.00002 -2.98795 D41 1.02928 -0.00001 0.00000 -0.00013 -0.00013 1.02915 D42 3.02110 0.00000 0.00000 -0.00012 -0.00012 3.02098 D43 -1.17153 0.00000 0.00000 -0.00009 -0.00009 -1.17161 D44 -2.95942 0.00000 0.00000 0.00000 0.00000 -2.95942 D45 -1.01526 0.00000 0.00000 -0.00001 -0.00001 -1.01527 D46 1.23160 0.00000 0.00000 -0.00002 -0.00002 1.23158 D47 1.21320 0.00000 0.00000 -0.00004 -0.00004 1.21317 D48 -3.12582 0.00000 0.00000 -0.00004 -0.00004 -3.12586 D49 -0.87896 0.00000 0.00000 -0.00006 -0.00006 -0.87902 D50 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D51 1.09236 0.00000 0.00000 0.00000 0.00000 1.09236 D52 -2.94396 0.00000 0.00000 -0.00002 -0.00002 -2.94398 D53 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D54 2.19259 0.00000 0.00000 -0.00002 -0.00002 2.19257 D55 -2.06248 0.00000 0.00000 -0.00001 -0.00001 -2.06249 D56 -2.19270 0.00000 0.00000 0.00005 0.00005 -2.19265 D57 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D58 2.02806 0.00000 0.00000 0.00003 0.00003 2.02809 D59 2.06236 0.00000 0.00000 0.00005 0.00005 2.06241 D60 -2.02818 0.00000 0.00000 0.00002 0.00002 -2.02816 D61 -0.00007 0.00000 0.00000 0.00003 0.00003 -0.00004 D62 1.86502 0.00000 0.00000 0.00022 0.00022 1.86524 D63 -0.07466 0.00000 0.00000 0.00019 0.00019 -0.07446 D64 -2.73499 0.00000 0.00000 0.00041 0.00041 -2.73458 D65 -1.25505 0.00000 0.00000 0.00025 0.00025 -1.25480 D66 3.08846 0.00000 0.00000 0.00022 0.00022 3.08868 D67 0.42813 0.00000 0.00000 0.00044 0.00044 0.42857 D68 0.12273 -0.00001 0.00000 -0.00040 -0.00040 0.12233 D69 -3.03808 0.00000 0.00000 -0.00043 -0.00043 -3.03850 D70 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D71 -1.84612 0.00000 0.00000 0.00008 0.00008 -1.84604 D72 1.82117 0.00000 0.00000 0.00004 0.00004 1.82121 D73 1.84601 0.00000 0.00000 0.00004 0.00004 1.84605 D74 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D75 -2.61595 0.00000 0.00000 0.00004 0.00004 -2.61590 D76 -1.82115 0.00000 0.00000 -0.00017 -0.00017 -1.82132 D77 2.61596 0.00000 0.00000 -0.00013 -0.00013 2.61583 D78 0.00007 0.00000 0.00000 -0.00017 -0.00017 -0.00010 D79 -1.86496 0.00000 0.00000 -0.00027 -0.00027 -1.86523 D80 1.25510 0.00000 0.00000 -0.00028 -0.00028 1.25482 D81 0.07475 0.00000 0.00000 -0.00033 -0.00033 0.07442 D82 -3.08838 0.00000 0.00000 -0.00033 -0.00033 -3.08872 D83 2.73497 0.00000 0.00000 -0.00032 -0.00032 2.73465 D84 -0.42816 0.00000 0.00000 -0.00033 -0.00033 -0.42849 D85 -0.12276 0.00001 0.00000 0.00045 0.00045 -0.12231 D86 3.03806 0.00000 0.00000 0.00046 0.00046 3.03851 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.579209D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5145 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2906 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5764 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1767 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6464 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.6412 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3305 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7832 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.1116 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.3635 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.1661 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6417 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.3308 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.7815 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.1124 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.3627 -DE/DX = 0.0 ! ! A15 A(9,3,16) 99.1646 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5766 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6465 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.8158 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.4385 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8482 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4168 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6851 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2148 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8484 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.8156 -DE/DX = 0.0 ! ! A27 A(2,12,14) 106.4391 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6848 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.215 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.4165 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0564 -DE/DX = 0.0 ! ! A32 A(16,15,22) 130.4405 -DE/DX = 0.0 ! ! A33 A(19,15,22) 121.4918 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.2959 -DE/DX = 0.0 ! ! A35 A(3,16,17) 106.9634 -DE/DX = 0.0 ! ! A36 A(3,16,20) 91.0103 -DE/DX = 0.0 ! ! A37 A(15,16,17) 107.2877 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.2485 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.3892 -DE/DX = 0.0 ! ! A40 A(2,17,16) 106.9651 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.2957 -DE/DX = 0.0 ! ! A42 A(2,17,21) 91.015 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.2867 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.3879 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.2474 -DE/DX = 0.0 ! ! A46 A(17,18,19) 108.0565 -DE/DX = 0.0 ! ! A47 A(17,18,23) 130.4396 -DE/DX = 0.0 ! ! A48 A(19,18,23) 121.4926 -DE/DX = 0.0 ! ! A49 A(15,19,18) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -170.1776 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.5894 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -67.7296 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -4.6472 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -158.8801 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 97.8008 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6082 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6116 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.6798 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -159.7764 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 86.1009 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 171.2035 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.1069 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.0158 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 67.1298 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -58.9668 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.0895 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 58.1752 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 169.5668 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -70.5614 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1013 -DE/DX = 0.0 ! ! D24 D(8,2,17,18) -69.5071 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 50.3647 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -62.5831 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 48.8084 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 168.6802 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 170.1754 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) 4.643 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.5872 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 158.8804 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 67.7293 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -97.8031 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 159.7805 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -86.0967 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.6833 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.0986 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.0243 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -171.1957 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 58.9736 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 173.0965 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -67.1235 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -169.5624 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) -58.1702 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 70.5656 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 69.5115 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) -179.0963 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -50.3606 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -48.8044 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) 62.5879 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) -168.6764 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0028 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 125.6262 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -118.1712 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -125.6323 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0033 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.1994 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 118.1646 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2064 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0038 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) 106.8578 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -4.2777 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -156.7036 -DE/DX = 0.0 ! ! D65 D(22,15,16,3) -71.9089 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 176.9557 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 24.5298 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 7.0319 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -174.0689 -DE/DX = 0.0 ! ! D70 D(3,16,17,2) -0.003 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -105.7748 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) 104.3455 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 105.7689 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.003 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -149.8826 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -104.3444 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 149.8837 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0041 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -106.8542 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 71.9118 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 4.2827 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -176.9513 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 156.702 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -24.532 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -7.0337 -DE/DX = 0.0 ! ! D86 D(23,18,19,15) 174.0677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.357395 0.701116 -0.617366 2 6 0 1.404607 1.367020 0.147324 3 6 0 1.404065 -1.367531 0.147908 4 6 0 2.357094 -0.702341 -0.617086 5 1 0 2.924546 1.238868 -1.373837 6 1 0 2.924004 -1.240640 -1.373349 7 1 0 1.281948 -2.442626 0.039159 8 1 0 1.282986 2.442129 0.038159 9 6 0 0.976542 -0.779087 1.476345 10 1 0 0.008909 -1.182916 1.786856 11 1 0 1.696558 -1.140389 2.222327 12 6 0 0.976814 0.779304 1.476002 13 1 0 0.009302 1.183600 1.786280 14 1 0 1.696905 1.140686 2.221869 15 6 0 -1.479098 -1.138192 -0.258581 16 6 0 -0.371539 -0.699037 -1.135576 17 6 0 -0.371176 0.698850 -1.135884 18 6 0 -1.478570 1.138948 -0.259128 19 8 0 -2.051314 0.000659 0.321148 20 1 0 -0.052836 -1.340098 -1.944357 21 1 0 -0.052192 1.339369 -1.944988 22 8 0 -1.880413 -2.242121 -0.002774 23 8 0 -1.879370 2.243194 -0.003883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391396 0.000000 3 C 2.402870 2.734551 0.000000 4 C 1.403457 2.402875 1.391387 0.000000 5 H 1.087698 2.154197 3.379481 2.159391 0.000000 6 H 2.159392 3.379483 2.154192 1.087698 2.479509 7 H 3.386845 3.813154 1.087459 2.148298 4.271778 8 H 2.148301 1.087459 3.813163 3.386849 2.477153 9 C 2.912281 2.560335 1.514525 2.508838 3.998800 10 H 3.852953 3.337396 2.160253 3.394681 4.935176 11 H 3.448435 3.267717 2.107216 2.947958 4.483438 12 C 2.508846 1.514530 2.560328 2.912295 3.482304 13 H 3.394679 2.160254 3.337349 3.852930 4.299772 14 H 2.948004 2.107227 3.267755 3.448516 3.800769 15 C 4.269714 3.841432 2.920695 3.877481 5.127016 16 C 3.110635 3.011497 2.290630 2.777459 3.830982 17 C 2.777403 2.290519 3.011567 3.110618 3.348137 18 C 3.877456 2.920605 3.841575 4.269754 4.543126 19 O 4.561597 3.720288 3.720429 4.561639 5.400492 20 H 3.425883 3.718569 2.549684 2.824208 3.980121 21 H 2.824192 2.549666 3.718630 3.425867 3.032702 22 O 5.196094 4.882601 3.402265 4.550250 6.089724 23 O 4.550225 3.402213 4.882757 5.196135 5.095395 6 7 8 9 10 6 H 0.000000 7 H 2.477155 0.000000 8 H 4.271778 4.884755 0.000000 9 C 3.482298 2.219491 3.540977 0.000000 10 H 4.299768 2.502387 4.221630 1.093530 0.000000 11 H 3.800731 2.575644 4.216167 1.097929 1.743445 12 C 3.998816 3.540968 2.219486 1.558392 2.209927 13 H 4.935148 4.221560 2.502417 2.209922 2.366516 14 H 4.483534 4.216223 2.575592 2.181801 2.904770 15 C 4.543183 3.068154 4.531651 3.028052 2.529818 16 C 3.348205 2.674719 3.739255 2.940385 2.986551 17 C 3.830956 3.739307 2.674631 3.290044 3.496844 18 C 5.127045 4.531788 3.068037 3.566273 3.433613 19 O 5.400549 4.142438 4.142271 3.333226 2.791714 20 H 3.032742 2.632784 4.474375 3.616014 3.735033 21 H 3.980071 4.474400 2.632803 4.153513 4.504699 22 O 5.095475 3.168989 5.652519 3.534184 2.809667 23 O 6.089741 5.652671 3.168886 4.413785 4.302391 11 12 13 14 15 11 H 0.000000 12 C 2.181801 0.000000 13 H 2.904805 1.093530 0.000000 14 H 2.281075 1.097928 1.743440 0.000000 15 C 4.029851 3.566101 3.433294 4.629569 0.000000 16 C 3.968290 3.289968 3.496656 4.351491 1.479414 17 C 4.351540 2.940323 2.986434 3.968209 2.317731 18 C 4.629734 3.028024 2.529714 4.029763 2.277140 19 O 4.354654 3.333097 2.791433 4.354485 1.400178 20 H 4.523441 4.153420 4.504505 5.154932 2.217392 21 H 5.154982 3.616033 3.735024 4.523440 3.319388 22 O 4.354263 4.413563 4.302012 5.402742 1.202145 23 O 5.402953 3.534235 2.809716 4.354220 3.414507 16 17 18 19 20 16 C 0.000000 17 C 1.397887 0.000000 18 C 2.317729 1.479429 0.000000 19 O 2.330936 2.330939 1.400163 0.000000 20 H 1.080119 2.216366 3.319395 3.305156 0.000000 21 H 2.216355 1.080122 2.217397 3.305148 2.679467 22 O 2.437428 3.494432 3.414503 2.272487 2.814859 23 O 3.494425 2.437432 1.202144 2.272482 4.465607 21 22 23 21 H 0.000000 22 O 4.465609 0.000000 23 O 2.814848 4.485316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332812 0.701900 -0.701392 2 6 0 1.410367 1.367327 0.100034 3 6 0 1.410622 -1.367224 0.099904 4 6 0 2.332920 -0.701557 -0.701478 5 1 0 2.869893 1.240014 -1.479251 6 1 0 2.870073 -1.239495 -1.479409 7 1 0 1.284664 -2.442326 -0.004292 8 1 0 1.284278 2.442429 -0.004017 9 6 0 1.035040 -0.779248 1.444154 10 1 0 0.080360 -1.183440 1.792038 11 1 0 1.783688 -1.140531 2.161406 12 6 0 1.034856 0.779144 1.444220 13 1 0 0.080059 1.183075 1.792084 14 1 0 1.783371 1.140544 2.161549 15 6 0 -1.486259 -1.138626 -0.193831 16 6 0 -0.413851 -0.698920 -1.113213 17 6 0 -0.413896 0.698967 -1.113159 18 6 0 -1.486398 1.138514 -0.193785 19 8 0 -2.035765 -0.000093 0.408069 20 1 0 -0.126735 -1.339679 -1.933975 21 1 0 -0.126874 1.339789 -1.933909 22 8 0 -1.876985 -2.242739 0.077128 23 8 0 -1.877257 2.242576 0.077186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576462 0.6606271 ********************************************************************** 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) (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) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20908 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40197 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49411 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39702 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42320 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899077 0.538861 -0.039102 0.514810 0.370493 -0.047984 2 C 0.538861 4.979790 -0.022523 -0.039100 -0.048888 0.005577 3 C -0.039102 -0.022523 4.979773 0.538868 0.005577 -0.048888 4 C 0.514810 -0.039100 0.538868 4.899068 -0.047984 0.370493 5 H 0.370493 -0.048888 0.005577 -0.047984 0.585945 -0.006812 6 H -0.047984 0.005577 -0.048888 0.370493 -0.006812 0.585945 7 H 0.006560 0.000205 0.364986 -0.039222 -0.000125 -0.006821 8 H -0.039221 0.364985 0.000205 0.006560 -0.006821 -0.000125 9 C -0.029366 -0.033533 0.381307 -0.031818 -0.000144 0.005151 10 H 0.000809 0.001458 -0.031107 0.003525 0.000013 -0.000168 11 H 0.001710 0.001985 -0.038410 -0.006106 -0.000004 -0.000045 12 C -0.031818 0.381302 -0.033531 -0.029368 0.005151 -0.000144 13 H 0.003525 -0.031110 0.001458 0.000809 -0.000168 0.000013 14 H -0.006105 -0.038407 0.001986 0.001709 -0.000045 -0.000004 15 C 0.000411 -0.000147 -0.001984 0.000628 0.000006 -0.000021 16 C -0.028571 -0.016544 0.099017 -0.010271 -0.000162 0.000789 17 C -0.010277 0.099030 -0.016541 -0.028570 0.000789 -0.000162 18 C 0.000629 -0.001985 -0.000146 0.000412 -0.000021 0.000006 19 O -0.000002 -0.001347 -0.001346 -0.000002 0.000000 0.000000 20 H -0.000017 0.000915 -0.010206 -0.004737 -0.000002 0.000777 21 H -0.004739 -0.010210 0.000915 -0.000017 0.000777 -0.000002 22 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 23 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.006560 -0.039221 -0.029366 0.000809 0.001710 -0.031818 2 C 0.000205 0.364985 -0.033533 0.001458 0.001985 0.381302 3 C 0.364986 0.000205 0.381307 -0.031107 -0.038410 -0.033531 4 C -0.039222 0.006560 -0.031818 0.003525 -0.006106 -0.029368 5 H -0.000125 -0.006821 -0.000144 0.000013 -0.000004 0.005151 6 H -0.006821 -0.000125 0.005151 -0.000168 -0.000045 -0.000144 7 H 0.562649 -0.000003 -0.045514 -0.000899 -0.000809 0.004806 8 H -0.000003 0.562649 0.004806 -0.000129 -0.000103 -0.045513 9 C -0.045514 0.004806 5.081255 0.360087 0.376816 0.321512 10 H -0.000899 -0.000129 0.360087 0.544452 -0.035938 -0.026268 11 H -0.000809 -0.000103 0.376816 -0.035938 0.572293 -0.032830 12 C 0.004806 -0.045513 0.321512 -0.026268 -0.032830 5.081267 13 H -0.000129 -0.000898 -0.026268 -0.008526 0.003827 0.360087 14 H -0.000103 -0.000810 -0.032829 0.003827 -0.012212 0.376814 15 C -0.000329 -0.000007 -0.004081 0.007959 0.000185 0.000600 16 C -0.011799 0.001322 -0.004647 -0.008216 0.001864 -0.009482 17 C 0.001322 -0.011802 -0.009481 0.000913 0.000118 -0.004651 18 C -0.000007 -0.000329 0.000600 -0.000192 -0.000058 -0.004081 19 O 0.000042 0.000042 0.001221 -0.000003 0.000040 0.001222 20 H -0.000684 -0.000033 0.000908 0.000148 -0.000035 0.000096 21 H -0.000033 -0.000684 0.000096 -0.000021 0.000005 0.000909 22 O 0.002158 0.000000 -0.003707 0.004246 -0.000021 0.000024 23 O 0.000000 0.002158 0.000024 -0.000013 -0.000001 -0.003706 13 14 15 16 17 18 1 C 0.003525 -0.006105 0.000411 -0.028571 -0.010277 0.000629 2 C -0.031110 -0.038407 -0.000147 -0.016544 0.099030 -0.001985 3 C 0.001458 0.001986 -0.001984 0.099017 -0.016541 -0.000146 4 C 0.000809 0.001709 0.000628 -0.010271 -0.028570 0.000412 5 H -0.000168 -0.000045 0.000006 -0.000162 0.000789 -0.000021 6 H 0.000013 -0.000004 -0.000021 0.000789 -0.000162 0.000006 7 H -0.000129 -0.000103 -0.000329 -0.011799 0.001322 -0.000007 8 H -0.000898 -0.000810 -0.000007 0.001322 -0.011802 -0.000329 9 C -0.026268 -0.032829 -0.004081 -0.004647 -0.009481 0.000600 10 H -0.008526 0.003827 0.007959 -0.008216 0.000913 -0.000192 11 H 0.003827 -0.012212 0.000185 0.001864 0.000118 -0.000058 12 C 0.360087 0.376814 0.000600 -0.009482 -0.004651 -0.004081 13 H 0.544452 -0.035938 -0.000192 0.000913 -0.008218 0.007961 14 H -0.035938 0.572290 -0.000058 0.000118 0.001864 0.000185 15 C -0.000192 -0.000058 4.324117 0.327345 -0.029129 -0.024533 16 C 0.000913 0.000118 0.327345 5.385454 0.356868 -0.029126 17 C -0.008218 0.001864 -0.029129 0.356868 5.385479 0.327323 18 C 0.007961 0.000185 -0.024533 -0.029126 0.327323 4.324135 19 O -0.000002 0.000040 0.209089 -0.098226 -0.098224 0.209086 20 H -0.000021 0.000005 -0.029702 0.365869 -0.031302 0.004091 21 H 0.000148 -0.000035 0.004091 -0.031303 0.365869 -0.029702 22 O -0.000014 -0.000001 0.590952 -0.074053 0.003832 -0.000008 23 O 0.004244 -0.000021 -0.000008 0.003832 -0.074054 0.590956 19 20 21 22 23 1 C -0.000002 -0.000017 -0.004739 0.000003 0.000156 2 C -0.001347 0.000915 -0.010210 0.000013 -0.000623 3 C -0.001346 -0.010206 0.000915 -0.000623 0.000013 4 C -0.000002 -0.004737 -0.000017 0.000156 0.000003 5 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 6 H 0.000000 0.000777 -0.000002 -0.000001 0.000000 7 H 0.000042 -0.000684 -0.000033 0.002158 0.000000 8 H 0.000042 -0.000033 -0.000684 0.000000 0.002158 9 C 0.001221 0.000908 0.000096 -0.003707 0.000024 10 H -0.000003 0.000148 -0.000021 0.004246 -0.000013 11 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 12 C 0.001222 0.000096 0.000909 0.000024 -0.003706 13 H -0.000002 -0.000021 0.000148 -0.000014 0.004244 14 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 15 C 0.209089 -0.029702 0.004091 0.590952 -0.000008 16 C -0.098226 0.365869 -0.031303 -0.074053 0.003832 17 C -0.098224 -0.031302 0.365869 0.003832 -0.074054 18 C 0.209086 0.004091 -0.029702 -0.000008 0.590956 19 O 8.376180 0.002657 0.002657 -0.063852 -0.063851 20 H 0.002657 0.528285 -0.002775 0.000190 -0.000034 21 H 0.002657 -0.002775 0.528290 -0.000034 0.000191 22 O -0.063852 0.000190 -0.000034 7.998496 -0.000030 23 O -0.063851 -0.000034 0.000191 -0.000030 7.998488 Mulliken charges: 1 1 C -0.099842 2 C -0.129704 3 C -0.129697 4 C -0.099845 5 H 0.142426 6 H 0.142426 7 H 0.163749 8 H 0.163751 9 C -0.312393 10 H 0.184045 11 H 0.167730 12 C -0.312394 13 H 0.184046 14 H 0.167731 15 C 0.624808 16 C -0.220993 17 C -0.220999 18 C 0.624806 19 O -0.475419 20 H 0.175610 21 H 0.175610 22 O -0.457727 23 O -0.457723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042584 2 C 0.034046 3 C 0.034052 4 C 0.042581 9 C 0.039382 12 C 0.039383 15 C 0.624808 16 C -0.045383 17 C -0.045389 18 C 0.624806 19 O -0.475419 22 O -0.457727 23 O -0.457723 Electronic spatial extent (au): = 1897.9445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0003 Z= -1.6310 Tot= 5.5503 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0037 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0032 XXZ= -10.7805 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9056 YYYY= -844.9271 ZZZZ= -410.9032 XXXY= 0.0055 XXXZ= -8.2061 YYYX= -0.0025 YYYZ= -0.0008 ZZZX= -4.2243 ZZZY= 0.0008 XXYY= -374.7286 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0017 YYXZ= -0.9412 ZZXY= -0.0002 N-N= 8.141686672903D+02 E-N=-3.055690400666D+03 KE= 6.071047449173D+02 1|1| IMPERIAL COLLEGE-CHWS-126|FTS|RB3LYP|6-31G(d)|C10H10O3|HD1311|13- Feb-2014|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connect ivity||Title Card Required||0,1|C,2.3573954115,0.7011156441,-0.6173662 064|C,1.4046073658,1.3670199707,0.1473235405|C,1.4040646167,-1.3675311 476,0.1479082875|C,2.357094172,-0.7023410441,-0.6170858062|H,2.9245459 928,1.2388684354,-1.3738374009|H,2.9240044046,-1.2406404519,-1.3733488 957|H,1.2819479512,-2.4426255022,0.0391586858|H,1.2829861916,2.4421289 799,0.0381591074|C,0.976542382,-0.779086966,1.476345471|H,0.008909107, -1.182915559,1.7868560627|H,1.6965577383,-1.1403890308,2.2223266216|C, 0.976814058,0.7793044753,1.4760017562|H,0.0093019837,1.1836002086,1.78 62798296|H,1.6969046011,1.1406858568,2.2218690636|C,-1.479098033,-1.13 81920707,-0.2585812087|C,-0.3715387779,-0.6990369149,-1.1355758902|C,- 0.3711756716,0.698850362,-1.1358844616|C,-1.4785703364,1.1389482744,-0 .2591280354|O,-2.0513135539,0.0006591159,0.3211481422|H,-0.0528364254, -1.3400976744,-1.9443572001|H,-0.0521919387,1.3393694129,-1.9449878984 |O,-1.8804132834,-2.2421214195,-0.0027736242|O,-1.8793699559,2.2431940 452,-0.0038829405||Version=EM64W-G09RevD.01|State=1-A|HF=-612.679311|R MSD=6.821e-009|RMSF=5.250e-006|Dipole=2.1106564,-0.0006526,-0.5598277| Quadrupole=-3.2223124,-3.4051437,6.6274561,0.0002397,0.9565274,0.00222 71|PG=C01 [X(C10H10O3)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 21 minutes 59.0 seconds. File lengths (MBytes): RWF= 130 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 22:55:42 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.3573954115,0.7011156441,-0.6173662064 C,0,1.4046073658,1.3670199707,0.1473235405 C,0,1.4040646167,-1.3675311476,0.1479082875 C,0,2.357094172,-0.7023410441,-0.6170858062 H,0,2.9245459928,1.2388684354,-1.3738374009 H,0,2.9240044046,-1.2406404519,-1.3733488957 H,0,1.2819479512,-2.4426255022,0.0391586858 H,0,1.2829861916,2.4421289799,0.0381591074 C,0,0.976542382,-0.779086966,1.476345471 H,0,0.008909107,-1.182915559,1.7868560627 H,0,1.6965577383,-1.1403890308,2.2223266216 C,0,0.976814058,0.7793044753,1.4760017562 H,0,0.0093019837,1.1836002086,1.7862798296 H,0,1.6969046011,1.1406858568,2.2218690636 C,0,-1.479098033,-1.1381920707,-0.2585812087 C,0,-0.3715387779,-0.6990369149,-1.1355758902 C,0,-0.3711756716,0.698850362,-1.1358844616 C,0,-1.4785703364,1.1389482744,-0.2591280354 O,0,-2.0513135539,0.0006591159,0.3211481422 H,0,-0.0528364254,-1.3400976744,-1.9443572001 H,0,-0.0521919387,1.3393694129,-1.9449878984 O,0,-1.8804132834,-2.2421214195,-0.0027736242 O,0,-1.8793699559,2.2431940452,-0.0038829405 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4035 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0875 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.5145 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3914 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0875 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.5145 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.2906 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0877 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0935 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0979 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5584 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0935 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0979 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4794 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4002 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.2021 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3979 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0801 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4794 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0801 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4002 calculate D2E/DX2 analytically ! ! R25 R(18,23) 1.2021 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5764 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1767 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 119.6464 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 119.6412 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.3305 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 94.7832 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 116.1116 calculate D2E/DX2 analytically ! ! A8 A(8,2,17) 98.3635 calculate D2E/DX2 analytically ! ! A9 A(12,2,17) 99.1661 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.6417 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 119.3308 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 94.7815 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 116.1124 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 98.3627 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 99.1646 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.5766 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.6465 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.1769 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 110.8158 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.4385 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 112.8482 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.4168 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 111.6851 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.2148 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 112.8484 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 110.8156 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 106.4391 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 111.6848 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.215 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 105.4165 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 108.0564 calculate D2E/DX2 analytically ! ! A32 A(16,15,22) 130.4405 calculate D2E/DX2 analytically ! ! A33 A(19,15,22) 121.4918 calculate D2E/DX2 analytically ! ! A34 A(3,16,15) 99.2959 calculate D2E/DX2 analytically ! ! A35 A(3,16,17) 106.9634 calculate D2E/DX2 analytically ! ! A36 A(3,16,20) 91.0103 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 107.2877 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 119.2485 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 126.3892 calculate D2E/DX2 analytically ! ! A40 A(2,17,16) 106.9651 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 99.2957 calculate D2E/DX2 analytically ! ! A42 A(2,17,21) 91.015 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 107.2867 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 126.3879 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 119.2474 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 108.0565 calculate D2E/DX2 analytically ! ! A47 A(17,18,23) 130.4396 calculate D2E/DX2 analytically ! ! A48 A(19,18,23) 121.4926 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 108.8127 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -170.1776 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 35.5894 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) -67.7296 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -4.6472 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -158.8801 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 97.8008 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0027 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 165.6082 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -165.6116 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0007 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -33.6798 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -159.7764 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 86.1009 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 171.2035 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 45.1069 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -69.0158 calculate D2E/DX2 analytically ! ! D17 D(17,2,12,9) 67.1298 calculate D2E/DX2 analytically ! ! D18 D(17,2,12,13) -58.9668 calculate D2E/DX2 analytically ! ! D19 D(17,2,12,14) -173.0895 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,16) 58.1752 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 169.5668 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,21) -70.5614 calculate D2E/DX2 analytically ! ! D23 D(8,2,17,16) 179.1013 calculate D2E/DX2 analytically ! ! D24 D(8,2,17,18) -69.5071 calculate D2E/DX2 analytically ! ! D25 D(8,2,17,21) 50.3647 calculate D2E/DX2 analytically ! ! D26 D(12,2,17,16) -62.5831 calculate D2E/DX2 analytically ! ! D27 D(12,2,17,18) 48.8084 calculate D2E/DX2 analytically ! ! D28 D(12,2,17,21) 168.6802 calculate D2E/DX2 analytically ! ! D29 D(7,3,4,1) 170.1754 calculate D2E/DX2 analytically ! ! D30 D(7,3,4,6) 4.643 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) -35.5872 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) 158.8804 calculate D2E/DX2 analytically ! ! D33 D(16,3,4,1) 67.7293 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,6) -97.8031 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,10) 159.7805 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,11) -86.0967 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,12) 33.6833 calculate D2E/DX2 analytically ! ! D38 D(7,3,9,10) -45.0986 calculate D2E/DX2 analytically ! ! D39 D(7,3,9,11) 69.0243 calculate D2E/DX2 analytically ! ! D40 D(7,3,9,12) -171.1957 calculate D2E/DX2 analytically ! ! D41 D(16,3,9,10) 58.9736 calculate D2E/DX2 analytically ! ! D42 D(16,3,9,11) 173.0965 calculate D2E/DX2 analytically ! ! D43 D(16,3,9,12) -67.1235 calculate D2E/DX2 analytically ! ! D44 D(4,3,16,15) -169.5624 calculate D2E/DX2 analytically ! ! D45 D(4,3,16,17) -58.1702 calculate D2E/DX2 analytically ! ! D46 D(4,3,16,20) 70.5656 calculate D2E/DX2 analytically ! ! D47 D(7,3,16,15) 69.5115 calculate D2E/DX2 analytically ! ! D48 D(7,3,16,17) -179.0963 calculate D2E/DX2 analytically ! ! D49 D(7,3,16,20) -50.3606 calculate D2E/DX2 analytically ! ! D50 D(9,3,16,15) -48.8044 calculate D2E/DX2 analytically ! ! D51 D(9,3,16,17) 62.5879 calculate D2E/DX2 analytically ! ! D52 D(9,3,16,20) -168.6764 calculate D2E/DX2 analytically ! ! D53 D(3,9,12,2) -0.0028 calculate D2E/DX2 analytically ! ! D54 D(3,9,12,13) 125.6262 calculate D2E/DX2 analytically ! ! D55 D(3,9,12,14) -118.1712 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,2) -125.6323 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0033 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.1994 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,2) 118.1646 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2064 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0038 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,3) 106.8578 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -4.2777 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -156.7036 calculate D2E/DX2 analytically ! ! D65 D(22,15,16,3) -71.9089 calculate D2E/DX2 analytically ! ! D66 D(22,15,16,17) 176.9557 calculate D2E/DX2 analytically ! ! D67 D(22,15,16,20) 24.5298 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 7.0319 calculate D2E/DX2 analytically ! ! D69 D(22,15,19,18) -174.0689 calculate D2E/DX2 analytically ! ! D70 D(3,16,17,2) -0.003 calculate D2E/DX2 analytically ! ! D71 D(3,16,17,18) -105.7748 calculate D2E/DX2 analytically ! ! D72 D(3,16,17,21) 104.3455 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,2) 105.7689 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -0.003 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -149.8826 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,2) -104.3444 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 149.8837 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) 0.0041 calculate D2E/DX2 analytically ! ! D79 D(2,17,18,19) -106.8542 calculate D2E/DX2 analytically ! ! D80 D(2,17,18,23) 71.9118 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 4.2827 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,23) -176.9513 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 156.702 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,23) -24.532 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -7.0337 calculate D2E/DX2 analytically ! ! D86 D(23,18,19,15) 174.0677 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. 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 2.357395 0.701116 -0.617366 2 6 0 1.404607 1.367020 0.147324 3 6 0 1.404065 -1.367531 0.147908 4 6 0 2.357094 -0.702341 -0.617086 5 1 0 2.924546 1.238868 -1.373837 6 1 0 2.924004 -1.240640 -1.373349 7 1 0 1.281948 -2.442626 0.039159 8 1 0 1.282986 2.442129 0.038159 9 6 0 0.976542 -0.779087 1.476345 10 1 0 0.008909 -1.182916 1.786856 11 1 0 1.696558 -1.140389 2.222327 12 6 0 0.976814 0.779304 1.476002 13 1 0 0.009302 1.183600 1.786280 14 1 0 1.696905 1.140686 2.221869 15 6 0 -1.479098 -1.138192 -0.258581 16 6 0 -0.371539 -0.699037 -1.135576 17 6 0 -0.371176 0.698850 -1.135884 18 6 0 -1.478570 1.138948 -0.259128 19 8 0 -2.051314 0.000659 0.321148 20 1 0 -0.052836 -1.340098 -1.944357 21 1 0 -0.052192 1.339369 -1.944988 22 8 0 -1.880413 -2.242121 -0.002774 23 8 0 -1.879370 2.243194 -0.003883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391396 0.000000 3 C 2.402870 2.734551 0.000000 4 C 1.403457 2.402875 1.391387 0.000000 5 H 1.087698 2.154197 3.379481 2.159391 0.000000 6 H 2.159392 3.379483 2.154192 1.087698 2.479509 7 H 3.386845 3.813154 1.087459 2.148298 4.271778 8 H 2.148301 1.087459 3.813163 3.386849 2.477153 9 C 2.912281 2.560335 1.514525 2.508838 3.998800 10 H 3.852953 3.337396 2.160253 3.394681 4.935176 11 H 3.448435 3.267717 2.107216 2.947958 4.483438 12 C 2.508846 1.514530 2.560328 2.912295 3.482304 13 H 3.394679 2.160254 3.337349 3.852930 4.299772 14 H 2.948004 2.107227 3.267755 3.448516 3.800769 15 C 4.269714 3.841432 2.920695 3.877481 5.127016 16 C 3.110635 3.011497 2.290630 2.777459 3.830982 17 C 2.777403 2.290519 3.011567 3.110618 3.348137 18 C 3.877456 2.920605 3.841575 4.269754 4.543126 19 O 4.561597 3.720288 3.720429 4.561639 5.400492 20 H 3.425883 3.718569 2.549684 2.824208 3.980121 21 H 2.824192 2.549666 3.718630 3.425867 3.032702 22 O 5.196094 4.882601 3.402265 4.550250 6.089724 23 O 4.550225 3.402213 4.882757 5.196135 5.095395 6 7 8 9 10 6 H 0.000000 7 H 2.477155 0.000000 8 H 4.271778 4.884755 0.000000 9 C 3.482298 2.219491 3.540977 0.000000 10 H 4.299768 2.502387 4.221630 1.093530 0.000000 11 H 3.800731 2.575644 4.216167 1.097929 1.743445 12 C 3.998816 3.540968 2.219486 1.558392 2.209927 13 H 4.935148 4.221560 2.502417 2.209922 2.366516 14 H 4.483534 4.216223 2.575592 2.181801 2.904770 15 C 4.543183 3.068154 4.531651 3.028052 2.529818 16 C 3.348205 2.674719 3.739255 2.940385 2.986551 17 C 3.830956 3.739307 2.674631 3.290044 3.496844 18 C 5.127045 4.531788 3.068037 3.566273 3.433613 19 O 5.400549 4.142438 4.142271 3.333226 2.791714 20 H 3.032742 2.632784 4.474375 3.616014 3.735033 21 H 3.980071 4.474400 2.632803 4.153513 4.504699 22 O 5.095475 3.168989 5.652519 3.534184 2.809667 23 O 6.089741 5.652671 3.168886 4.413785 4.302391 11 12 13 14 15 11 H 0.000000 12 C 2.181801 0.000000 13 H 2.904805 1.093530 0.000000 14 H 2.281075 1.097928 1.743440 0.000000 15 C 4.029851 3.566101 3.433294 4.629569 0.000000 16 C 3.968290 3.289968 3.496656 4.351491 1.479414 17 C 4.351540 2.940323 2.986434 3.968209 2.317731 18 C 4.629734 3.028024 2.529714 4.029763 2.277140 19 O 4.354654 3.333097 2.791433 4.354485 1.400178 20 H 4.523441 4.153420 4.504505 5.154932 2.217392 21 H 5.154982 3.616033 3.735024 4.523440 3.319388 22 O 4.354263 4.413563 4.302012 5.402742 1.202145 23 O 5.402953 3.534235 2.809716 4.354220 3.414507 16 17 18 19 20 16 C 0.000000 17 C 1.397887 0.000000 18 C 2.317729 1.479429 0.000000 19 O 2.330936 2.330939 1.400163 0.000000 20 H 1.080119 2.216366 3.319395 3.305156 0.000000 21 H 2.216355 1.080122 2.217397 3.305148 2.679467 22 O 2.437428 3.494432 3.414503 2.272487 2.814859 23 O 3.494425 2.437432 1.202144 2.272482 4.465607 21 22 23 21 H 0.000000 22 O 4.465609 0.000000 23 O 2.814848 4.485316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.332812 0.701900 -0.701392 2 6 0 1.410367 1.367327 0.100034 3 6 0 1.410622 -1.367224 0.099904 4 6 0 2.332920 -0.701557 -0.701478 5 1 0 2.869893 1.240014 -1.479251 6 1 0 2.870073 -1.239495 -1.479409 7 1 0 1.284664 -2.442326 -0.004292 8 1 0 1.284278 2.442429 -0.004017 9 6 0 1.035040 -0.779248 1.444154 10 1 0 0.080360 -1.183440 1.792038 11 1 0 1.783688 -1.140531 2.161406 12 6 0 1.034856 0.779144 1.444220 13 1 0 0.080059 1.183075 1.792084 14 1 0 1.783371 1.140544 2.161549 15 6 0 -1.486259 -1.138626 -0.193831 16 6 0 -0.413851 -0.698920 -1.113213 17 6 0 -0.413896 0.698967 -1.113159 18 6 0 -1.486398 1.138514 -0.193785 19 8 0 -2.035765 -0.000093 0.408069 20 1 0 -0.126735 -1.339679 -1.933975 21 1 0 -0.126874 1.339789 -1.933909 22 8 0 -1.876985 -2.242739 0.077128 23 8 0 -1.877257 2.242576 0.077186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1958687 0.8576462 0.6606271 Standard basis: 6-31G(d) (6D, 7F) There are 215 symmetry adapted cartesian basis functions of A symmetry. There are 215 symmetry adapted basis functions of A symmetry. 215 basis functions, 404 primitive gaussians, 215 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 814.1686672903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 215 RedAO= T EigKep= 7.72D-04 NBF= 215 NBsUse= 215 1.00D-06 EigRej= -1.00D+00 NBFU= 215 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\hd1311\Desktop\Diels Alder Cycloaddition\EXOTSreopt6-31g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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(RB3LYP) = -612.679310958 A.U. after 1 cycles NFock= 1 Conv=0.52D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 215 NBasis= 215 NAE= 47 NBE= 47 NFC= 0 NFV= 0 NROrb= 215 NOA= 47 NOB= 47 NVA= 168 NVB= 168 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. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.10D-14 1.39D-09 XBig12= 2.14D+02 1.07D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.10D-14 1.39D-09 XBig12= 3.77D+01 9.26D-01. 69 vectors produced by pass 2 Test12= 1.10D-14 1.39D-09 XBig12= 7.63D-01 1.68D-01. 69 vectors produced by pass 3 Test12= 1.10D-14 1.39D-09 XBig12= 6.10D-03 1.92D-02. 69 vectors produced by pass 4 Test12= 1.10D-14 1.39D-09 XBig12= 1.46D-05 5.21D-04. 62 vectors produced by pass 5 Test12= 1.10D-14 1.39D-09 XBig12= 1.32D-08 1.21D-05. 6 vectors produced by pass 6 Test12= 1.10D-14 1.39D-09 XBig12= 9.13D-12 4.05D-07. 3 vectors produced by pass 7 Test12= 1.10D-14 1.39D-09 XBig12= 8.44D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 416 with 72 vectors. Isotropic polarizability for W= 0.000000 111.60 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) (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) (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) (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) (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) (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) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20308 -19.15155 -19.15155 -10.32738 -10.32736 Alpha occ. eigenvalues -- -10.23045 -10.23043 -10.22481 -10.22426 -10.21122 Alpha occ. eigenvalues -- -10.21070 -10.20926 -10.20909 -1.12480 -1.06177 Alpha occ. eigenvalues -- -1.02262 -0.87014 -0.81605 -0.76801 -0.76794 Alpha occ. eigenvalues -- -0.68534 -0.63851 -0.62134 -0.61582 -0.57096 Alpha occ. eigenvalues -- -0.53392 -0.50647 -0.50299 -0.48947 -0.46037 Alpha occ. eigenvalues -- -0.45479 -0.44231 -0.43984 -0.43601 -0.42797 Alpha occ. eigenvalues -- -0.41806 -0.40828 -0.39232 -0.37152 -0.36851 Alpha occ. eigenvalues -- -0.35457 -0.34491 -0.31897 -0.29988 -0.27460 Alpha occ. eigenvalues -- -0.26312 -0.24216 Alpha virt. eigenvalues -- -0.07840 -0.05188 0.03439 0.04517 0.07073 Alpha virt. eigenvalues -- 0.09411 0.09947 0.11364 0.12201 0.12368 Alpha virt. eigenvalues -- 0.14890 0.15046 0.17167 0.17419 0.18640 Alpha virt. eigenvalues -- 0.19720 0.21328 0.21437 0.22503 0.24409 Alpha virt. eigenvalues -- 0.27108 0.27933 0.32354 0.32748 0.39010 Alpha virt. eigenvalues -- 0.40196 0.42383 0.44886 0.45760 0.46691 Alpha virt. eigenvalues -- 0.49412 0.51153 0.52323 0.53600 0.54192 Alpha virt. eigenvalues -- 0.56004 0.57677 0.58961 0.60039 0.60799 Alpha virt. eigenvalues -- 0.61604 0.63704 0.64179 0.64840 0.67738 Alpha virt. eigenvalues -- 0.69909 0.69963 0.73253 0.76277 0.76494 Alpha virt. eigenvalues -- 0.77486 0.79632 0.80061 0.80880 0.82088 Alpha virt. eigenvalues -- 0.82587 0.83833 0.84026 0.85384 0.86171 Alpha virt. eigenvalues -- 0.86524 0.88675 0.89330 0.91080 0.93357 Alpha virt. eigenvalues -- 0.94485 0.97566 0.98516 0.99970 1.00646 Alpha virt. eigenvalues -- 1.03239 1.07038 1.07684 1.10062 1.10352 Alpha virt. eigenvalues -- 1.13317 1.16472 1.17526 1.21530 1.22874 Alpha virt. eigenvalues -- 1.24046 1.27621 1.33201 1.35507 1.38805 Alpha virt. eigenvalues -- 1.38848 1.39701 1.43768 1.47164 1.47351 Alpha virt. eigenvalues -- 1.48135 1.50627 1.51624 1.60112 1.62365 Alpha virt. eigenvalues -- 1.68551 1.70750 1.71615 1.73488 1.76210 Alpha virt. eigenvalues -- 1.77184 1.78513 1.80425 1.80956 1.83287 Alpha virt. eigenvalues -- 1.84635 1.85161 1.85173 1.87088 1.89813 Alpha virt. eigenvalues -- 1.94859 1.95142 1.95990 1.98226 1.98760 Alpha virt. eigenvalues -- 2.04138 2.04615 2.06700 2.09126 2.09854 Alpha virt. eigenvalues -- 2.14603 2.15950 2.22484 2.22933 2.25727 Alpha virt. eigenvalues -- 2.25855 2.28495 2.29269 2.30831 2.36276 Alpha virt. eigenvalues -- 2.36522 2.40348 2.42319 2.44868 2.50038 Alpha virt. eigenvalues -- 2.52763 2.55814 2.58305 2.62666 2.64354 Alpha virt. eigenvalues -- 2.65720 2.65992 2.67465 2.69513 2.70049 Alpha virt. eigenvalues -- 2.72314 2.81563 2.82336 2.90364 2.91252 Alpha virt. eigenvalues -- 2.99701 3.02486 3.09371 3.14508 3.23547 Alpha virt. eigenvalues -- 4.04688 4.11119 4.12092 4.20148 4.28986 Alpha virt. eigenvalues -- 4.29798 4.37617 4.39942 4.48844 4.55250 Alpha virt. eigenvalues -- 4.58705 4.73808 4.97434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899078 0.538861 -0.039102 0.514810 0.370493 -0.047984 2 C 0.538861 4.979790 -0.022523 -0.039100 -0.048888 0.005577 3 C -0.039102 -0.022523 4.979774 0.538868 0.005577 -0.048888 4 C 0.514810 -0.039100 0.538868 4.899069 -0.047984 0.370493 5 H 0.370493 -0.048888 0.005577 -0.047984 0.585945 -0.006812 6 H -0.047984 0.005577 -0.048888 0.370493 -0.006812 0.585945 7 H 0.006560 0.000205 0.364986 -0.039222 -0.000125 -0.006821 8 H -0.039221 0.364985 0.000205 0.006560 -0.006821 -0.000125 9 C -0.029366 -0.033533 0.381307 -0.031818 -0.000144 0.005151 10 H 0.000809 0.001458 -0.031107 0.003525 0.000013 -0.000168 11 H 0.001710 0.001985 -0.038410 -0.006106 -0.000004 -0.000045 12 C -0.031818 0.381302 -0.033531 -0.029368 0.005151 -0.000144 13 H 0.003525 -0.031110 0.001458 0.000809 -0.000168 0.000013 14 H -0.006105 -0.038407 0.001986 0.001709 -0.000045 -0.000004 15 C 0.000411 -0.000147 -0.001984 0.000628 0.000006 -0.000021 16 C -0.028571 -0.016544 0.099017 -0.010271 -0.000162 0.000789 17 C -0.010277 0.099030 -0.016541 -0.028570 0.000789 -0.000162 18 C 0.000629 -0.001985 -0.000146 0.000412 -0.000021 0.000006 19 O -0.000002 -0.001347 -0.001346 -0.000002 0.000000 0.000000 20 H -0.000017 0.000915 -0.010206 -0.004737 -0.000002 0.000777 21 H -0.004739 -0.010210 0.000915 -0.000017 0.000777 -0.000002 22 O 0.000003 0.000013 -0.000623 0.000156 0.000000 -0.000001 23 O 0.000156 -0.000623 0.000013 0.000003 -0.000001 0.000000 7 8 9 10 11 12 1 C 0.006560 -0.039221 -0.029366 0.000809 0.001710 -0.031818 2 C 0.000205 0.364985 -0.033533 0.001458 0.001985 0.381302 3 C 0.364986 0.000205 0.381307 -0.031107 -0.038410 -0.033531 4 C -0.039222 0.006560 -0.031818 0.003525 -0.006106 -0.029368 5 H -0.000125 -0.006821 -0.000144 0.000013 -0.000004 0.005151 6 H -0.006821 -0.000125 0.005151 -0.000168 -0.000045 -0.000144 7 H 0.562649 -0.000003 -0.045513 -0.000899 -0.000809 0.004806 8 H -0.000003 0.562648 0.004806 -0.000129 -0.000103 -0.045513 9 C -0.045513 0.004806 5.081255 0.360087 0.376816 0.321512 10 H -0.000899 -0.000129 0.360087 0.544451 -0.035938 -0.026268 11 H -0.000809 -0.000103 0.376816 -0.035938 0.572293 -0.032830 12 C 0.004806 -0.045513 0.321512 -0.026268 -0.032830 5.081267 13 H -0.000129 -0.000898 -0.026268 -0.008526 0.003827 0.360087 14 H -0.000103 -0.000810 -0.032829 0.003827 -0.012212 0.376814 15 C -0.000329 -0.000007 -0.004081 0.007959 0.000185 0.000600 16 C -0.011799 0.001322 -0.004647 -0.008216 0.001864 -0.009482 17 C 0.001322 -0.011802 -0.009481 0.000913 0.000118 -0.004651 18 C -0.000007 -0.000329 0.000600 -0.000192 -0.000058 -0.004081 19 O 0.000042 0.000042 0.001221 -0.000003 0.000040 0.001222 20 H -0.000684 -0.000033 0.000908 0.000148 -0.000035 0.000096 21 H -0.000033 -0.000684 0.000096 -0.000021 0.000005 0.000909 22 O 0.002158 0.000000 -0.003707 0.004246 -0.000021 0.000024 23 O 0.000000 0.002158 0.000024 -0.000013 -0.000001 -0.003706 13 14 15 16 17 18 1 C 0.003525 -0.006105 0.000411 -0.028571 -0.010277 0.000629 2 C -0.031110 -0.038407 -0.000147 -0.016544 0.099030 -0.001985 3 C 0.001458 0.001986 -0.001984 0.099017 -0.016541 -0.000146 4 C 0.000809 0.001709 0.000628 -0.010271 -0.028570 0.000412 5 H -0.000168 -0.000045 0.000006 -0.000162 0.000789 -0.000021 6 H 0.000013 -0.000004 -0.000021 0.000789 -0.000162 0.000006 7 H -0.000129 -0.000103 -0.000329 -0.011799 0.001322 -0.000007 8 H -0.000898 -0.000810 -0.000007 0.001322 -0.011802 -0.000329 9 C -0.026268 -0.032829 -0.004081 -0.004647 -0.009481 0.000600 10 H -0.008526 0.003827 0.007959 -0.008216 0.000913 -0.000192 11 H 0.003827 -0.012212 0.000185 0.001864 0.000118 -0.000058 12 C 0.360087 0.376814 0.000600 -0.009482 -0.004651 -0.004081 13 H 0.544452 -0.035937 -0.000192 0.000913 -0.008218 0.007961 14 H -0.035937 0.572290 -0.000058 0.000118 0.001864 0.000185 15 C -0.000192 -0.000058 4.324116 0.327345 -0.029129 -0.024533 16 C 0.000913 0.000118 0.327345 5.385454 0.356868 -0.029126 17 C -0.008218 0.001864 -0.029129 0.356868 5.385478 0.327324 18 C 0.007961 0.000185 -0.024533 -0.029126 0.327324 4.324134 19 O -0.000002 0.000040 0.209089 -0.098226 -0.098224 0.209086 20 H -0.000021 0.000005 -0.029702 0.365869 -0.031302 0.004091 21 H 0.000148 -0.000035 0.004091 -0.031303 0.365869 -0.029702 22 O -0.000014 -0.000001 0.590952 -0.074053 0.003832 -0.000008 23 O 0.004244 -0.000021 -0.000008 0.003832 -0.074054 0.590956 19 20 21 22 23 1 C -0.000002 -0.000017 -0.004739 0.000003 0.000156 2 C -0.001347 0.000915 -0.010210 0.000013 -0.000623 3 C -0.001346 -0.010206 0.000915 -0.000623 0.000013 4 C -0.000002 -0.004737 -0.000017 0.000156 0.000003 5 H 0.000000 -0.000002 0.000777 0.000000 -0.000001 6 H 0.000000 0.000777 -0.000002 -0.000001 0.000000 7 H 0.000042 -0.000684 -0.000033 0.002158 0.000000 8 H 0.000042 -0.000033 -0.000684 0.000000 0.002158 9 C 0.001221 0.000908 0.000096 -0.003707 0.000024 10 H -0.000003 0.000148 -0.000021 0.004246 -0.000013 11 H 0.000040 -0.000035 0.000005 -0.000021 -0.000001 12 C 0.001222 0.000096 0.000909 0.000024 -0.003706 13 H -0.000002 -0.000021 0.000148 -0.000014 0.004244 14 H 0.000040 0.000005 -0.000035 -0.000001 -0.000021 15 C 0.209089 -0.029702 0.004091 0.590952 -0.000008 16 C -0.098226 0.365869 -0.031303 -0.074053 0.003832 17 C -0.098224 -0.031302 0.365869 0.003832 -0.074054 18 C 0.209086 0.004091 -0.029702 -0.000008 0.590956 19 O 8.376181 0.002657 0.002657 -0.063852 -0.063851 20 H 0.002657 0.528285 -0.002775 0.000190 -0.000034 21 H 0.002657 -0.002775 0.528290 -0.000034 0.000191 22 O -0.063852 0.000190 -0.000034 7.998495 -0.000030 23 O -0.063851 -0.000034 0.000191 -0.000030 7.998488 Mulliken charges: 1 1 C -0.099843 2 C -0.129704 3 C -0.129698 4 C -0.099846 5 H 0.142426 6 H 0.142426 7 H 0.163749 8 H 0.163751 9 C -0.312393 10 H 0.184045 11 H 0.167730 12 C -0.312394 13 H 0.184046 14 H 0.167731 15 C 0.624809 16 C -0.220993 17 C -0.220998 18 C 0.624807 19 O -0.475420 20 H 0.175610 21 H 0.175610 22 O -0.457727 23 O -0.457723 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042583 2 C 0.034046 3 C 0.034051 4 C 0.042580 9 C 0.039382 12 C 0.039383 15 C 0.624809 16 C -0.045384 17 C -0.045389 18 C 0.624807 19 O -0.475420 22 O -0.457727 23 O -0.457723 APT charges: 1 1 C -0.068591 2 C 0.073224 3 C 0.073275 4 C -0.068610 5 H 0.031953 6 H 0.031953 7 H 0.003947 8 H 0.003952 9 C 0.047666 10 H 0.012523 11 H -0.011307 12 C 0.047672 13 H 0.012524 14 H -0.011304 15 C 1.096910 16 C -0.129782 17 C -0.129693 18 C 1.096878 19 O -0.751416 20 H 0.019730 21 H 0.019713 22 O -0.700613 23 O -0.700603 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.036637 2 C 0.077176 3 C 0.077222 4 C -0.036658 9 C 0.048882 12 C 0.048892 15 C 1.096910 16 C -0.110052 17 C -0.109980 18 C 1.096878 19 O -0.751416 22 O -0.700613 23 O -0.700603 Electronic spatial extent (au): = 1897.9445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3052 Y= 0.0003 Z= -1.6310 Tot= 5.5502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4282 YY= -81.7944 ZZ= -68.4206 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2138 YY= -4.5800 ZZ= 8.7938 XY= 0.0001 XZ= 1.7987 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6010 YYY= 0.0037 ZZZ= 0.8654 XYY= 26.9275 XXY= -0.0032 XXZ= -10.7806 XZZ= -0.2095 YZZ= -0.0001 YYZ= -4.0827 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1249.9057 YYYY= -844.9270 ZZZZ= -410.9031 XXXY= 0.0056 XXXZ= -8.2061 YYYX= -0.0025 YYYZ= -0.0008 ZZZX= -4.2243 ZZZY= 0.0008 XXYY= -374.7286 XXZZ= -253.6023 YYZZ= -189.1904 XXYZ= -0.0017 YYXZ= -0.9412 ZZXY= -0.0002 N-N= 8.141686672903D+02 E-N=-3.055690412009D+03 KE= 6.071047504686D+02 Exact polarizability: 125.188 0.000 122.750 -4.415 0.000 86.867 Approx polarizability: 224.821 0.002 242.576 -7.546 0.001 134.570 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 --- -448.4465 -13.9168 -11.8007 -0.0007 -0.0003 0.0005 Low frequencies --- 2.9324 53.3059 109.0903 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.1573315 16.5046775 7.6597569 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 -- -448.4465 53.1914 109.0858 Red. masses -- 7.7838 4.6186 5.9093 Frc consts -- 0.9223 0.0077 0.0414 IR Inten -- 5.5126 0.4093 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.02 0.04 -0.09 -0.07 0.12 -0.09 0.05 2 6 0.33 0.09 0.18 0.10 0.04 -0.11 0.26 0.02 0.11 3 6 0.33 -0.09 0.18 -0.10 0.04 0.11 -0.26 0.02 -0.11 4 6 -0.02 -0.06 0.02 -0.04 -0.09 0.07 -0.12 -0.09 -0.05 5 1 -0.20 -0.01 -0.15 0.07 -0.20 -0.12 0.21 -0.12 0.09 6 1 -0.20 0.01 -0.15 -0.07 -0.20 0.12 -0.21 -0.12 -0.09 7 1 0.19 -0.07 0.10 -0.17 0.04 0.21 -0.39 0.03 -0.14 8 1 0.19 0.07 0.10 0.17 0.04 -0.21 0.39 0.03 0.14 9 6 0.01 0.00 0.02 -0.10 0.19 0.05 -0.07 -0.01 -0.04 10 1 -0.03 -0.01 -0.11 -0.16 0.34 0.04 -0.07 0.06 0.04 11 1 -0.11 0.03 0.17 -0.18 0.15 0.11 -0.02 -0.12 -0.15 12 6 0.01 0.00 0.02 0.10 0.19 -0.05 0.07 -0.01 0.04 13 1 -0.03 0.01 -0.11 0.16 0.34 -0.04 0.07 0.06 -0.04 14 1 -0.11 -0.03 0.17 0.18 0.15 -0.11 0.02 -0.12 0.15 15 6 -0.04 0.01 -0.02 -0.01 -0.05 -0.09 0.08 0.03 0.04 16 6 -0.29 0.08 -0.24 0.02 0.02 -0.03 0.05 0.09 0.00 17 6 -0.29 -0.08 -0.24 -0.02 0.02 0.03 -0.05 0.09 0.00 18 6 -0.04 -0.01 -0.02 0.01 -0.05 0.09 -0.08 0.03 -0.04 19 8 -0.01 0.00 0.03 0.00 -0.09 0.00 0.00 -0.02 0.00 20 1 0.12 -0.07 0.04 0.06 0.06 -0.04 -0.02 0.12 -0.05 21 1 0.12 0.07 0.04 -0.06 0.06 0.04 0.02 0.12 0.05 22 8 0.02 0.00 0.01 -0.02 -0.07 -0.19 0.24 -0.01 0.10 23 8 0.02 0.00 0.01 0.02 -0.07 0.19 -0.24 -0.01 -0.10 4 5 6 A A A Frequencies -- 135.6725 161.5934 181.6365 Red. masses -- 8.0304 6.4355 13.9068 Frc consts -- 0.0871 0.0990 0.2703 IR Inten -- 5.7008 0.2093 1.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.05 0.07 0.13 0.08 -0.05 0.00 0.03 2 6 0.15 0.00 0.03 0.19 0.14 0.17 -0.06 0.01 0.01 3 6 0.15 0.00 0.03 -0.19 0.14 -0.17 -0.06 -0.01 0.01 4 6 0.08 0.00 -0.05 -0.07 0.13 -0.08 -0.05 0.00 0.03 5 1 0.02 0.00 -0.09 0.12 0.16 0.13 -0.04 0.00 0.04 6 1 0.02 0.00 -0.09 -0.12 0.16 -0.13 -0.04 0.00 0.04 7 1 0.17 -0.01 0.04 -0.16 0.14 -0.17 -0.05 -0.01 0.01 8 1 0.17 0.01 0.04 0.16 0.14 0.17 -0.05 0.01 0.01 9 6 0.25 0.00 0.05 0.00 0.06 -0.06 -0.11 0.00 0.00 10 1 0.26 0.01 0.10 0.06 0.05 0.07 -0.11 0.01 -0.01 11 1 0.28 0.00 0.01 0.13 0.02 -0.22 -0.12 0.00 0.01 12 6 0.25 0.00 0.05 0.00 0.06 0.06 -0.11 0.00 0.00 13 1 0.26 -0.01 0.10 -0.06 0.05 -0.07 -0.11 -0.01 -0.01 14 1 0.28 0.00 0.01 -0.13 0.02 0.22 -0.12 0.00 0.01 15 6 -0.12 0.01 0.02 -0.07 -0.08 0.07 0.12 0.01 0.05 16 6 0.04 0.00 0.18 0.07 -0.18 0.10 -0.01 0.00 -0.08 17 6 0.04 0.00 0.18 -0.07 -0.18 -0.10 -0.01 0.00 -0.08 18 6 -0.12 -0.01 0.02 0.07 -0.08 -0.07 0.12 -0.01 0.05 19 8 -0.14 0.00 0.01 0.00 -0.05 0.00 0.58 0.00 0.52 20 1 0.05 0.02 0.17 -0.07 -0.22 0.08 -0.10 0.01 -0.12 21 1 0.05 -0.02 0.17 0.07 -0.22 -0.08 -0.10 -0.01 -0.12 22 8 -0.29 0.02 -0.18 -0.21 -0.05 0.00 -0.18 0.05 -0.25 23 8 -0.29 -0.02 -0.18 0.21 -0.05 0.00 -0.18 -0.05 -0.25 7 8 9 A A A Frequencies -- 223.4312 237.9258 364.2110 Red. masses -- 1.8670 3.7386 3.1230 Frc consts -- 0.0549 0.1247 0.2441 IR Inten -- 0.0025 2.1636 3.0019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.02 0.22 0.00 0.07 0.08 0.00 0.13 2 6 0.02 -0.02 -0.02 0.07 0.00 -0.09 -0.11 -0.02 -0.04 3 6 -0.02 -0.02 0.02 0.07 0.00 -0.09 -0.11 0.02 -0.04 4 6 -0.04 -0.05 -0.02 0.22 0.00 0.07 0.08 0.00 0.13 5 1 0.09 -0.06 0.06 0.40 0.00 0.20 0.22 -0.01 0.22 6 1 -0.09 -0.06 -0.06 0.40 0.00 0.20 0.22 0.01 0.22 7 1 -0.07 -0.01 0.03 0.11 0.00 -0.11 -0.17 0.03 -0.08 8 1 0.07 -0.01 -0.03 0.11 0.00 -0.11 -0.17 -0.03 -0.08 9 6 0.16 0.02 0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 10 1 0.32 -0.14 0.30 -0.16 -0.01 -0.27 0.21 0.01 0.25 11 1 0.41 0.22 -0.10 -0.22 0.02 -0.04 0.32 0.00 -0.15 12 6 -0.16 0.02 -0.06 -0.12 0.00 -0.15 0.14 0.00 0.04 13 1 -0.32 -0.14 -0.30 -0.16 0.01 -0.27 0.21 -0.01 0.25 14 1 -0.41 0.22 0.10 -0.22 -0.01 -0.04 0.32 0.00 -0.15 15 6 0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 16 6 0.02 0.02 0.01 -0.03 0.00 0.03 -0.09 -0.01 -0.14 17 6 -0.02 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.01 -0.14 18 6 -0.01 0.01 0.00 -0.04 0.00 0.05 -0.03 0.00 -0.05 19 8 0.00 0.00 0.00 -0.03 0.00 0.05 0.05 0.00 -0.02 20 1 0.02 0.02 0.02 -0.06 0.01 0.01 -0.11 0.00 -0.15 21 1 -0.02 0.02 -0.02 -0.06 -0.01 0.01 -0.11 0.00 -0.15 22 8 0.00 0.01 -0.04 -0.07 0.02 0.06 -0.04 0.02 0.05 23 8 0.00 0.01 0.04 -0.07 -0.02 0.06 -0.04 -0.02 0.05 10 11 12 A A A Frequencies -- 406.8908 414.2848 527.9578 Red. masses -- 9.8376 5.9033 3.6640 Frc consts -- 0.9596 0.5970 0.6017 IR Inten -- 7.9809 0.1999 0.0284 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.08 -0.07 0.00 -0.10 0.21 0.13 0.03 2 6 0.06 0.00 0.05 0.02 -0.02 -0.03 -0.01 0.01 -0.14 3 6 0.06 0.00 0.05 -0.02 -0.02 0.03 0.01 0.01 0.14 4 6 -0.06 0.00 -0.08 0.07 0.00 0.10 -0.21 0.13 -0.03 5 1 -0.18 0.01 -0.15 -0.14 -0.04 -0.18 0.48 0.07 0.18 6 1 -0.18 -0.01 -0.15 0.14 -0.04 0.18 -0.48 0.07 -0.18 7 1 0.12 -0.01 0.10 0.07 -0.03 -0.01 0.03 0.03 -0.07 8 1 0.12 0.01 0.10 -0.07 -0.03 0.01 -0.03 0.03 0.07 9 6 -0.04 0.00 0.03 -0.03 -0.10 0.04 -0.03 -0.12 0.14 10 1 -0.08 0.00 -0.08 -0.07 -0.06 0.00 -0.09 -0.06 0.06 11 1 -0.12 -0.01 0.11 -0.08 -0.12 0.08 -0.12 -0.08 0.26 12 6 -0.04 0.00 0.03 0.03 -0.10 -0.04 0.03 -0.12 -0.14 13 1 -0.08 0.00 -0.08 0.07 -0.06 0.00 0.09 -0.06 -0.06 14 1 -0.12 0.01 0.11 0.08 -0.12 -0.08 0.12 -0.08 -0.26 15 6 0.07 0.02 -0.10 0.13 0.07 0.11 -0.01 -0.01 0.02 16 6 0.18 -0.03 -0.09 0.26 -0.02 0.26 -0.02 0.01 0.01 17 6 0.18 0.03 -0.09 -0.26 -0.02 -0.26 0.02 0.01 -0.01 18 6 0.07 -0.02 -0.10 -0.13 0.07 -0.11 0.01 -0.01 -0.02 19 8 0.21 0.00 -0.24 0.00 0.05 0.00 0.00 -0.01 0.00 20 1 0.24 0.01 -0.10 0.22 -0.15 0.34 0.03 -0.02 0.06 21 1 0.24 -0.01 -0.10 -0.22 -0.15 -0.34 -0.03 -0.02 -0.06 22 8 -0.26 0.23 0.26 0.03 0.05 -0.13 -0.01 -0.01 0.00 23 8 -0.26 -0.23 0.26 -0.03 0.05 0.13 0.01 -0.01 0.00 13 14 15 A A A Frequencies -- 559.1754 592.3649 601.3760 Red. masses -- 3.5230 6.2093 4.8694 Frc consts -- 0.6490 1.2837 1.0376 IR Inten -- 0.1527 0.1999 10.0622 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.21 -0.15 0.03 0.18 0.02 -0.04 0.07 2 6 -0.13 -0.06 0.02 -0.01 0.33 -0.02 -0.05 -0.02 -0.01 3 6 0.13 -0.06 -0.02 -0.01 -0.33 -0.02 0.05 -0.02 0.01 4 6 -0.06 -0.08 -0.21 -0.15 -0.03 0.18 -0.02 -0.04 -0.07 5 1 0.21 0.04 0.39 -0.04 -0.22 0.08 0.10 0.00 0.16 6 1 -0.21 0.04 -0.39 -0.04 0.22 0.08 -0.10 0.00 -0.16 7 1 0.00 -0.05 0.07 -0.04 -0.32 -0.09 -0.04 -0.01 0.00 8 1 0.00 -0.05 -0.07 -0.04 0.32 -0.09 0.04 -0.01 0.00 9 6 0.01 0.11 -0.08 0.06 -0.06 -0.20 0.01 0.03 -0.01 10 1 -0.06 0.12 -0.27 0.10 0.04 0.03 -0.03 0.03 -0.10 11 1 -0.18 0.07 0.09 0.14 0.12 -0.20 -0.07 0.01 0.06 12 6 -0.01 0.11 0.08 0.06 0.06 -0.20 -0.01 0.02 0.01 13 1 0.06 0.12 0.27 0.10 -0.04 0.03 0.03 0.03 0.10 14 1 0.18 0.07 -0.09 0.14 -0.12 -0.20 0.07 0.01 -0.06 15 6 0.03 0.04 0.06 0.06 0.07 0.05 0.15 -0.11 -0.10 16 6 0.00 -0.06 0.06 0.05 0.02 0.04 0.21 0.12 -0.04 17 6 0.00 -0.06 -0.06 0.05 -0.02 0.04 -0.21 0.12 0.04 18 6 -0.03 0.04 -0.06 0.06 -0.07 0.05 -0.15 -0.11 0.10 19 8 0.00 0.05 0.00 -0.04 0.00 -0.02 0.00 -0.13 0.00 20 1 -0.04 -0.16 0.13 0.07 -0.02 0.09 0.40 0.33 -0.13 21 1 0.04 -0.16 -0.13 0.07 0.02 0.09 -0.40 0.33 0.13 22 8 0.04 0.00 -0.06 0.00 0.09 -0.02 -0.14 0.06 0.12 23 8 -0.04 0.00 0.06 0.00 -0.09 -0.02 0.14 0.06 -0.12 16 17 18 A A A Frequencies -- 627.5824 708.7073 732.6306 Red. masses -- 9.6922 7.9175 5.8745 Frc consts -- 2.2491 2.3430 1.8578 IR Inten -- 3.0286 26.6659 5.3528 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.03 -0.05 -0.04 0.01 0.04 0.01 0.02 2 6 -0.02 -0.13 -0.01 -0.03 0.01 0.01 0.00 -0.04 -0.01 3 6 -0.02 0.13 -0.01 0.03 0.01 -0.01 0.00 0.04 -0.01 4 6 0.06 0.00 -0.03 0.05 -0.04 -0.01 0.04 -0.01 0.02 5 1 -0.04 0.07 -0.05 -0.07 -0.01 0.01 -0.23 -0.01 -0.18 6 1 -0.04 -0.07 -0.05 0.07 -0.01 -0.01 -0.23 0.01 -0.18 7 1 -0.13 0.14 -0.05 -0.16 0.04 -0.08 -0.22 0.08 -0.15 8 1 -0.13 -0.14 -0.05 0.16 0.04 0.08 -0.22 -0.08 -0.15 9 6 -0.02 0.02 0.07 0.01 0.00 -0.01 -0.03 -0.01 0.02 10 1 -0.01 -0.05 0.03 -0.02 0.00 -0.09 0.01 -0.06 0.06 11 1 -0.01 -0.03 0.03 -0.06 -0.01 0.05 0.02 0.03 -0.02 12 6 -0.02 -0.02 0.07 -0.01 0.00 0.01 -0.03 0.01 0.02 13 1 -0.01 0.05 0.03 0.02 0.00 0.09 0.01 0.06 0.06 14 1 0.00 0.03 0.03 0.06 -0.01 -0.05 0.02 -0.03 -0.02 15 6 0.03 0.35 0.07 -0.09 -0.04 0.28 0.29 -0.07 0.28 16 6 0.00 0.05 -0.06 -0.13 0.35 0.15 -0.06 0.02 -0.07 17 6 0.00 -0.05 -0.06 0.13 0.35 -0.15 -0.06 -0.02 -0.07 18 6 0.03 -0.35 0.07 0.09 -0.04 -0.28 0.28 0.07 0.28 19 8 -0.21 0.00 0.12 0.00 -0.11 0.00 -0.08 0.00 -0.19 20 1 -0.25 -0.22 0.07 0.01 0.28 0.26 -0.30 0.01 -0.16 21 1 -0.25 0.22 0.07 -0.01 0.28 -0.26 -0.30 -0.01 -0.16 22 8 0.10 0.36 -0.08 -0.10 -0.17 0.01 -0.09 -0.03 -0.05 23 8 0.10 -0.36 -0.08 0.10 -0.17 -0.01 -0.09 0.03 -0.05 19 20 21 A A A Frequencies -- 744.2747 764.9701 827.1882 Red. masses -- 1.1994 7.0366 1.3151 Frc consts -- 0.3915 2.4261 0.5302 IR Inten -- 54.4149 5.6999 9.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.05 0.04 0.03 -0.03 0.01 0.00 0.00 2 6 0.00 0.02 0.00 0.03 -0.03 0.01 -0.01 0.06 -0.03 3 6 0.00 -0.02 0.00 -0.03 -0.03 -0.01 -0.01 -0.06 -0.03 4 6 -0.05 0.01 -0.05 -0.04 0.03 0.03 0.01 0.00 0.00 5 1 0.37 0.07 0.30 -0.06 -0.02 -0.13 -0.01 -0.07 -0.07 6 1 0.37 -0.07 0.30 0.06 -0.02 0.13 -0.01 0.07 -0.07 7 1 0.38 -0.09 0.23 0.14 -0.05 0.05 -0.02 -0.06 -0.08 8 1 0.38 0.09 0.23 -0.14 -0.05 -0.05 -0.02 0.06 -0.08 9 6 -0.01 0.01 0.02 -0.04 0.01 -0.02 0.05 -0.04 0.06 10 1 0.02 -0.01 0.07 0.01 0.02 0.14 -0.15 0.21 -0.21 11 1 0.04 0.01 -0.03 0.05 0.00 -0.12 -0.24 -0.28 0.25 12 6 -0.01 -0.01 0.02 0.04 0.01 0.02 0.05 0.04 0.06 13 1 0.02 0.01 0.07 -0.01 0.02 -0.14 -0.15 -0.21 -0.21 14 1 0.04 -0.01 -0.03 -0.05 0.00 0.12 -0.24 0.28 0.25 15 6 0.03 0.00 0.03 0.36 -0.04 0.26 -0.01 0.00 -0.01 16 6 -0.01 -0.01 -0.02 -0.12 -0.03 -0.18 0.02 -0.02 -0.01 17 6 -0.01 0.01 -0.02 0.12 -0.03 0.18 0.02 0.02 -0.01 18 6 0.03 0.00 0.03 -0.36 -0.04 -0.27 -0.01 0.00 -0.01 19 8 -0.02 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 20 1 -0.19 0.01 -0.10 -0.30 -0.07 -0.23 -0.32 0.08 -0.22 21 1 -0.19 -0.01 -0.10 0.30 -0.07 0.23 -0.32 -0.08 -0.22 22 8 0.00 0.00 -0.01 -0.07 0.05 -0.07 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.07 0.05 0.07 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 838.1813 838.6157 873.7665 Red. masses -- 2.4909 1.6048 1.4845 Frc consts -- 1.0311 0.6650 0.6678 IR Inten -- 0.5350 0.6086 8.0499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.05 -0.10 -0.04 -0.01 0.02 -0.01 0.04 2 6 -0.03 -0.09 0.06 -0.02 0.08 -0.01 0.01 -0.02 0.04 3 6 -0.03 0.10 0.06 0.02 0.08 0.01 0.01 0.02 0.04 4 6 -0.05 0.01 0.05 0.10 -0.04 0.01 0.02 0.01 0.04 5 1 -0.02 0.04 0.11 0.16 0.01 0.20 -0.28 -0.04 -0.19 6 1 -0.02 -0.04 0.11 -0.16 0.01 -0.20 -0.28 0.04 -0.19 7 1 -0.01 0.08 0.27 -0.50 0.17 -0.27 0.17 -0.01 0.15 8 1 -0.01 -0.08 0.27 0.50 0.17 0.26 0.17 0.01 0.16 9 6 0.10 0.16 -0.12 0.03 -0.03 0.05 -0.02 0.03 -0.05 10 1 -0.08 0.42 -0.31 -0.02 -0.03 -0.10 0.08 -0.10 0.08 11 1 -0.19 -0.13 0.04 -0.07 -0.04 0.15 0.11 0.18 -0.12 12 6 0.10 -0.16 -0.12 -0.03 -0.03 -0.05 -0.02 -0.03 -0.05 13 1 -0.08 -0.43 -0.31 0.02 -0.03 0.10 0.08 0.10 0.08 14 1 -0.19 0.13 0.04 0.07 -0.04 -0.15 0.11 -0.18 -0.12 15 6 0.02 0.00 0.02 0.04 -0.02 0.00 -0.03 -0.01 -0.02 16 6 -0.01 0.00 0.00 -0.04 -0.03 -0.03 0.07 -0.02 -0.04 17 6 -0.01 0.00 0.00 0.04 -0.03 0.03 0.07 0.02 -0.04 18 6 0.02 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.01 -0.02 19 8 0.00 0.00 -0.01 0.00 0.04 0.00 -0.05 0.00 0.06 20 1 0.04 -0.03 0.04 0.10 -0.08 0.07 -0.35 0.10 -0.30 21 1 0.04 0.03 0.04 -0.10 -0.08 -0.07 -0.35 -0.10 -0.30 22 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.01 25 26 27 A A A Frequencies -- 893.1474 897.7666 910.5079 Red. masses -- 3.7171 3.8675 2.6987 Frc consts -- 1.7470 1.8366 1.3182 IR Inten -- 2.8185 102.1602 17.0245 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.06 0.00 -0.03 -0.05 0.03 0.04 2 6 0.02 -0.01 0.03 0.00 0.04 -0.04 0.02 -0.10 0.08 3 6 0.02 0.01 0.03 0.00 0.04 0.04 -0.02 -0.10 -0.08 4 6 0.02 0.00 0.02 -0.06 0.00 0.03 0.05 0.03 -0.04 5 1 -0.12 -0.01 -0.08 0.08 -0.12 -0.10 -0.15 0.21 0.10 6 1 -0.12 0.01 -0.08 -0.08 -0.12 0.10 0.15 0.21 -0.10 7 1 0.03 0.01 0.05 0.09 0.02 0.13 0.01 -0.10 -0.19 8 1 0.03 -0.01 0.05 -0.09 0.02 -0.13 -0.01 -0.10 0.19 9 6 -0.01 0.02 -0.03 -0.01 -0.01 -0.11 -0.02 0.03 0.14 10 1 0.04 -0.07 0.02 0.06 -0.12 -0.04 -0.09 0.24 0.21 11 1 0.05 0.10 -0.05 0.08 -0.09 -0.24 -0.06 0.16 0.24 12 6 -0.01 -0.02 -0.03 0.01 -0.01 0.11 0.02 0.03 -0.14 13 1 0.04 0.07 0.02 -0.06 -0.12 0.04 0.09 0.24 -0.21 14 1 0.05 -0.10 -0.05 -0.08 -0.09 0.24 0.06 0.16 -0.24 15 6 -0.02 0.05 -0.05 0.04 -0.12 -0.04 -0.01 -0.05 0.01 16 6 -0.15 0.01 0.19 -0.01 0.03 -0.02 0.06 0.01 -0.02 17 6 -0.15 -0.01 0.19 0.01 0.03 0.02 -0.06 0.01 0.02 18 6 -0.02 -0.05 -0.05 -0.04 -0.12 0.04 0.01 -0.05 -0.01 19 8 0.20 0.00 -0.18 0.00 0.34 0.00 0.00 0.17 0.00 20 1 -0.54 0.22 -0.10 0.46 -0.01 0.18 -0.16 0.18 -0.23 21 1 -0.54 -0.22 -0.10 -0.46 -0.01 -0.18 0.16 0.18 0.23 22 8 0.04 0.05 -0.02 -0.01 -0.10 0.00 0.00 -0.06 0.00 23 8 0.04 -0.05 -0.02 0.01 -0.10 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 957.0660 981.1366 985.6686 Red. masses -- 1.4994 1.7818 1.3184 Frc consts -- 0.8092 1.0106 0.7547 IR Inten -- 2.9228 8.9332 1.2094 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.04 0.04 -0.13 0.01 -0.04 0.05 2 6 0.01 -0.08 0.04 0.00 -0.09 0.00 -0.04 -0.03 -0.06 3 6 -0.01 -0.08 -0.04 0.00 -0.09 0.00 -0.04 0.03 -0.06 4 6 -0.01 0.03 -0.01 0.04 0.04 0.13 0.01 0.04 0.05 5 1 -0.12 0.11 -0.03 0.54 0.12 0.34 -0.23 -0.11 -0.16 6 1 0.12 0.11 0.03 -0.54 0.12 -0.34 -0.23 0.11 -0.16 7 1 -0.05 -0.06 -0.15 0.02 -0.09 -0.05 0.52 -0.06 0.10 8 1 0.05 -0.06 0.15 -0.02 -0.09 0.05 0.52 0.06 0.10 9 6 -0.04 0.02 0.02 -0.01 0.03 -0.07 0.01 -0.05 0.01 10 1 -0.01 0.11 0.18 0.03 0.04 0.05 -0.02 0.00 -0.02 11 1 0.04 0.10 -0.03 0.04 0.07 -0.12 -0.01 -0.18 -0.03 12 6 0.04 0.02 -0.02 0.01 0.03 0.07 0.01 0.05 0.01 13 1 0.01 0.11 -0.18 -0.03 0.04 -0.05 -0.02 0.00 -0.02 14 1 -0.04 0.10 0.03 -0.04 0.07 0.12 -0.01 0.18 -0.03 15 6 0.03 0.00 -0.04 -0.01 0.00 0.00 0.00 0.01 0.01 16 6 -0.08 0.01 0.01 0.01 0.00 0.01 -0.03 -0.01 -0.01 17 6 0.08 0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 -0.01 18 6 -0.03 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 0.01 19 8 0.00 -0.04 0.00 0.00 -0.01 0.00 0.02 0.00 -0.02 20 1 0.42 -0.22 0.38 -0.05 0.04 -0.04 0.12 -0.17 0.17 21 1 -0.42 -0.22 -0.38 0.05 0.04 0.04 0.12 0.17 0.17 22 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 32 33 A A A Frequencies -- 1023.5617 1026.6430 1054.1582 Red. masses -- 1.6777 2.5313 1.8297 Frc consts -- 1.0356 1.5719 1.1980 IR Inten -- 3.3622 5.1336 5.8441 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 -0.04 0.11 0.09 -0.05 0.02 0.01 -0.05 2 6 -0.04 -0.08 -0.04 -0.06 0.12 -0.03 0.08 -0.02 0.06 3 6 0.04 -0.08 0.04 -0.06 -0.12 -0.03 -0.08 -0.02 -0.06 4 6 -0.08 0.06 0.04 0.11 -0.09 -0.05 -0.02 0.01 0.05 5 1 -0.19 -0.03 -0.29 -0.08 0.04 -0.24 0.05 0.00 -0.03 6 1 0.19 -0.03 0.29 -0.08 -0.04 -0.24 -0.05 0.00 0.03 7 1 -0.47 0.01 -0.29 -0.03 -0.17 0.33 0.21 -0.07 0.11 8 1 0.47 0.01 0.29 -0.03 0.17 0.33 -0.21 -0.07 -0.11 9 6 0.05 0.03 -0.07 -0.03 0.14 0.06 0.15 0.01 0.01 10 1 0.03 0.02 -0.14 -0.04 0.31 0.25 -0.04 0.12 -0.39 11 1 -0.04 0.03 0.03 0.00 0.14 0.02 -0.22 -0.06 0.36 12 6 -0.05 0.03 0.07 -0.03 -0.14 0.06 -0.15 0.01 -0.01 13 1 -0.03 0.02 0.14 -0.04 -0.31 0.25 0.04 0.12 0.39 14 1 0.04 0.03 -0.03 0.00 -0.14 0.02 0.22 -0.06 -0.36 15 6 -0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 0.01 16 6 0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.02 0.00 -0.03 17 6 -0.03 -0.01 0.00 -0.02 0.02 -0.01 0.02 0.00 0.03 18 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 1 -0.08 0.06 -0.10 0.05 -0.17 0.14 0.20 -0.03 0.07 21 1 0.08 0.06 0.10 0.05 0.17 0.14 -0.20 -0.03 -0.07 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 34 35 36 A A A Frequencies -- 1068.8552 1074.9407 1114.3536 Red. masses -- 1.2653 2.3385 1.7270 Frc consts -- 0.8517 1.5920 1.2635 IR Inten -- 9.0317 17.8872 0.9172 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.01 0.00 0.02 0.05 0.10 -0.03 2 6 -0.01 0.00 -0.03 -0.01 0.00 -0.01 -0.05 0.01 0.06 3 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.05 -0.01 0.06 4 6 0.01 -0.01 0.01 0.01 0.00 -0.02 0.05 -0.10 -0.03 5 1 -0.04 0.02 -0.03 -0.01 0.02 0.04 -0.14 0.44 0.07 6 1 -0.04 -0.02 -0.03 0.01 0.02 -0.04 -0.14 -0.44 0.07 7 1 0.13 -0.02 0.03 -0.03 0.01 0.02 -0.08 -0.04 0.35 8 1 0.13 0.02 0.03 0.03 0.01 -0.02 -0.08 0.04 0.35 9 6 -0.01 0.02 0.02 -0.03 0.00 0.00 0.02 -0.11 -0.05 10 1 -0.02 0.09 0.06 0.01 -0.04 0.08 0.01 -0.15 -0.12 11 1 0.01 -0.06 -0.03 0.05 0.02 -0.07 0.01 -0.27 -0.11 12 6 -0.01 -0.02 0.02 0.03 0.00 0.00 0.02 0.11 -0.05 13 1 -0.02 -0.09 0.06 -0.01 -0.04 -0.08 0.01 0.15 -0.12 14 1 0.01 0.06 -0.03 -0.05 0.02 0.07 0.01 0.27 -0.11 15 6 0.03 -0.01 -0.01 -0.10 0.08 0.13 0.00 0.00 0.00 16 6 -0.02 0.08 0.02 0.07 -0.06 -0.13 0.00 0.00 0.00 17 6 -0.02 -0.08 0.02 -0.07 -0.06 0.13 0.00 0.00 0.00 18 6 0.03 0.01 -0.01 0.10 0.08 -0.13 0.00 0.00 0.00 19 8 -0.03 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 20 1 0.29 0.56 -0.23 0.60 0.20 -0.14 0.01 0.02 -0.01 21 1 0.29 -0.56 -0.23 -0.60 0.20 0.14 0.01 -0.02 -0.01 22 8 0.00 0.02 0.00 0.01 -0.02 -0.02 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 -0.02 0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1181.4759 1186.6440 1233.3477 Red. masses -- 1.1872 1.0487 1.1279 Frc consts -- 0.9764 0.8700 1.0108 IR Inten -- 0.6785 2.1337 7.9116 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.02 -0.01 0.02 0.01 0.00 0.02 0.01 2 6 0.05 -0.03 -0.05 0.02 0.00 -0.01 -0.04 0.01 -0.02 3 6 -0.05 -0.03 0.05 0.02 0.00 -0.01 -0.04 -0.01 -0.02 4 6 0.02 0.03 -0.02 -0.01 -0.02 0.01 0.00 -0.02 0.01 5 1 -0.17 0.35 0.15 -0.18 0.40 0.16 -0.08 0.19 0.07 6 1 0.17 0.35 -0.15 -0.18 -0.40 0.16 -0.08 -0.19 0.07 7 1 -0.28 -0.05 0.47 0.16 0.02 -0.36 0.12 -0.03 -0.05 8 1 0.28 -0.05 -0.47 0.16 -0.02 -0.36 0.12 0.03 -0.05 9 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.04 0.01 0.00 10 1 0.01 -0.05 -0.04 -0.05 0.27 0.19 0.06 -0.22 -0.21 11 1 0.00 -0.11 -0.04 0.02 0.00 -0.04 -0.11 0.43 0.36 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.04 -0.01 0.00 13 1 -0.01 -0.05 0.04 -0.05 -0.27 0.19 0.06 0.22 -0.21 14 1 0.00 -0.11 0.04 0.02 0.00 -0.04 -0.11 -0.43 0.36 15 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 -0.02 -0.02 0.01 -0.07 -0.06 0.02 0.07 0.04 -0.02 21 1 0.02 -0.02 -0.01 -0.07 0.06 0.02 0.07 -0.04 -0.02 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 40 41 42 A A A Frequencies -- 1267.6260 1288.9932 1317.1745 Red. masses -- 7.3458 1.0896 2.0470 Frc consts -- 6.9546 1.0667 2.0925 IR Inten -- 296.2879 1.8953 7.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.05 0.06 0.05 2 6 -0.04 0.01 0.04 0.02 0.00 0.01 0.05 0.02 -0.10 3 6 -0.04 -0.01 0.04 -0.02 0.00 -0.01 0.05 -0.02 -0.10 4 6 0.03 0.02 -0.01 0.00 0.00 0.01 -0.05 -0.06 0.05 5 1 -0.03 0.03 -0.02 -0.02 0.03 0.00 -0.09 0.14 0.09 6 1 -0.03 -0.03 -0.02 0.02 0.03 0.00 -0.09 -0.14 0.09 7 1 0.10 -0.02 -0.08 0.00 -0.01 0.03 -0.04 -0.01 -0.01 8 1 0.10 0.02 -0.08 0.00 -0.01 -0.03 -0.04 0.01 -0.01 9 6 0.02 -0.03 -0.02 -0.05 0.00 -0.01 -0.01 0.12 0.08 10 1 -0.01 0.04 -0.03 0.07 -0.43 -0.16 0.08 -0.42 -0.30 11 1 -0.02 0.27 0.16 -0.04 0.48 0.21 0.05 -0.28 -0.19 12 6 0.02 0.03 -0.02 0.05 0.00 0.01 -0.01 -0.12 0.08 13 1 -0.01 -0.04 -0.03 -0.07 -0.43 0.15 0.08 0.42 -0.30 14 1 -0.02 -0.27 0.16 0.04 0.48 -0.21 0.05 0.28 -0.19 15 6 0.29 -0.17 -0.28 0.00 0.00 0.00 0.02 -0.02 -0.04 16 6 -0.13 -0.08 0.10 0.00 0.00 -0.01 0.01 0.03 0.02 17 6 -0.13 0.08 0.10 0.00 0.00 0.01 0.01 -0.03 0.02 18 6 0.29 0.17 -0.28 0.00 0.00 0.00 0.02 0.02 -0.04 19 8 -0.18 0.00 0.18 0.00 0.00 0.00 -0.01 0.00 0.02 20 1 -0.15 -0.21 0.21 -0.01 -0.03 0.02 -0.12 -0.08 0.06 21 1 -0.15 0.21 0.21 0.01 -0.03 -0.02 -0.12 0.08 0.06 22 8 -0.03 0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 23 8 -0.03 -0.08 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 43 44 45 A A A Frequencies -- 1342.3234 1369.9645 1405.9605 Red. masses -- 1.7266 1.3202 1.5946 Frc consts -- 1.8330 1.4599 1.8572 IR Inten -- 1.3378 1.0244 2.1892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.03 0.02 -0.01 0.06 0.00 2 6 0.01 0.00 0.00 -0.02 0.01 0.03 -0.04 -0.04 0.09 3 6 -0.01 0.00 0.00 0.02 0.01 -0.03 0.04 -0.04 -0.09 4 6 -0.01 0.00 0.00 0.02 0.03 -0.02 0.01 0.06 0.00 5 1 -0.02 0.03 0.00 0.11 -0.24 -0.09 0.20 -0.38 -0.15 6 1 0.02 0.03 0.00 -0.11 -0.24 0.09 -0.20 -0.38 0.15 7 1 0.00 0.00 0.02 -0.16 0.01 0.29 -0.20 -0.05 0.30 8 1 0.00 0.00 -0.02 0.16 0.01 -0.29 0.20 -0.05 -0.30 9 6 0.00 0.00 0.00 0.01 -0.08 -0.06 -0.03 0.05 0.09 10 1 0.01 -0.04 -0.01 -0.06 0.34 0.23 0.01 -0.24 -0.14 11 1 -0.01 0.03 0.02 -0.04 0.30 0.18 0.05 -0.19 -0.11 12 6 0.00 0.00 0.00 -0.01 -0.08 0.06 0.03 0.05 -0.09 13 1 -0.01 -0.04 0.01 0.06 0.34 -0.23 -0.01 -0.24 0.14 14 1 0.01 0.03 -0.02 0.04 0.30 -0.18 -0.05 -0.19 0.11 15 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.10 -0.07 0.12 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.10 -0.07 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.23 0.58 -0.26 0.00 0.01 0.00 0.02 0.00 0.01 21 1 -0.23 0.58 0.26 0.00 0.01 0.00 -0.02 0.00 -0.01 22 8 0.01 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1430.3060 1479.2860 1523.9889 Red. masses -- 2.9884 1.9503 1.1302 Frc consts -- 3.6020 2.5145 1.5466 IR Inten -- 19.7267 3.0454 8.9315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 0.03 0.08 -0.04 -0.03 0.02 0.02 2 6 0.01 -0.06 -0.07 -0.09 0.01 0.13 0.02 -0.01 -0.01 3 6 0.01 0.06 -0.07 -0.09 -0.01 0.13 -0.02 -0.01 0.01 4 6 -0.03 -0.07 0.02 0.03 -0.08 -0.04 0.03 0.02 -0.02 5 1 0.07 -0.10 -0.02 0.18 -0.20 -0.16 0.02 -0.09 -0.02 6 1 0.07 0.10 -0.02 0.18 0.20 -0.16 -0.02 -0.09 0.02 7 1 -0.03 0.03 0.27 0.30 -0.01 -0.44 0.02 -0.01 -0.03 8 1 -0.03 -0.03 0.27 0.30 0.01 -0.44 -0.02 -0.01 0.03 9 6 0.01 -0.07 -0.01 0.01 0.04 -0.02 0.01 0.04 -0.04 10 1 -0.06 0.20 0.13 0.05 -0.15 -0.14 0.25 -0.22 0.38 11 1 -0.02 0.23 0.16 0.00 -0.12 -0.09 -0.35 -0.23 0.23 12 6 0.01 0.07 -0.01 0.01 -0.04 -0.02 -0.01 0.04 0.04 13 1 -0.06 -0.20 0.13 0.05 0.15 -0.14 -0.25 -0.22 -0.38 14 1 -0.02 -0.23 0.16 0.00 0.12 -0.09 0.35 -0.23 -0.23 15 6 0.01 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.25 0.00 0.01 0.08 -0.01 0.00 0.00 0.00 17 6 0.05 -0.25 0.00 0.01 -0.08 -0.01 0.00 0.00 0.00 18 6 0.01 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.32 -0.17 0.22 -0.07 -0.03 0.06 0.00 0.00 0.00 21 1 -0.32 0.17 0.22 -0.07 0.03 0.06 0.00 0.00 0.00 22 8 -0.02 -0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.02 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1535.6970 1557.5854 1589.4205 Red. masses -- 1.8617 1.6771 3.1815 Frc consts -- 2.5869 2.3972 4.7354 IR Inten -- 8.6108 0.7796 10.5014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.15 0.03 -0.04 0.13 0.03 -0.14 0.11 0.14 2 6 0.02 -0.05 -0.02 0.03 -0.05 -0.03 0.13 -0.07 -0.15 3 6 0.02 0.05 -0.02 0.03 0.05 -0.03 -0.13 -0.07 0.15 4 6 -0.04 -0.15 0.03 -0.04 -0.13 0.03 0.14 0.11 -0.14 5 1 0.12 -0.15 -0.08 0.10 -0.13 -0.06 0.09 -0.42 -0.04 6 1 0.12 0.15 -0.08 0.10 0.13 -0.06 -0.09 -0.42 0.04 7 1 0.06 0.05 -0.02 0.04 0.06 -0.02 0.13 -0.09 -0.23 8 1 0.06 -0.05 -0.02 0.04 -0.06 -0.02 -0.13 -0.09 0.23 9 6 -0.01 -0.05 0.04 0.01 0.00 -0.05 0.02 0.00 -0.02 10 1 -0.23 0.24 -0.31 0.21 -0.13 0.42 -0.09 0.04 -0.28 11 1 0.31 0.26 -0.18 -0.32 -0.15 0.25 0.15 0.10 -0.11 12 6 -0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 0.00 0.02 13 1 -0.23 -0.24 -0.31 0.21 0.13 0.42 0.09 0.04 0.28 14 1 0.31 -0.26 -0.18 -0.32 0.15 0.25 -0.15 0.10 0.11 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 -0.08 0.01 0.00 -0.07 0.01 -0.01 0.00 0.00 17 6 0.00 0.08 0.01 0.00 0.07 0.01 0.01 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.04 0.03 -0.08 0.02 0.02 -0.06 0.02 0.01 0.00 21 1 0.04 -0.03 -0.08 0.02 -0.02 -0.06 -0.02 0.01 0.00 22 8 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 1846.8923 1905.2508 3035.2846 Red. masses -- 12.7125 12.5293 1.0748 Frc consts -- 25.5483 26.7967 5.8340 IR Inten -- 555.1520 253.7095 11.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 8 1 -0.04 0.00 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 0.04 10 1 0.01 0.02 0.03 -0.01 0.03 0.02 0.11 0.04 -0.02 11 1 -0.02 0.00 0.02 -0.01 0.02 0.01 -0.48 0.22 -0.45 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 -0.04 13 1 -0.01 0.02 -0.03 -0.01 -0.03 0.02 -0.11 0.04 0.02 14 1 0.02 0.00 -0.02 -0.01 -0.02 0.01 0.48 0.22 0.45 15 6 0.23 0.50 -0.17 0.21 0.53 -0.15 0.00 0.00 0.00 16 6 -0.03 -0.05 0.03 -0.03 -0.04 0.02 0.00 0.00 0.00 17 6 0.03 -0.05 -0.03 -0.03 0.04 0.02 0.00 0.00 0.00 18 6 -0.23 0.50 0.17 0.21 -0.53 -0.15 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.00 0.00 0.00 20 1 0.04 0.11 -0.05 0.06 0.12 -0.03 0.00 0.00 0.00 21 1 -0.04 0.11 0.05 0.06 -0.12 -0.03 0.00 0.00 0.00 22 8 -0.13 -0.34 0.09 -0.12 -0.32 0.08 0.00 0.00 0.00 23 8 0.13 -0.34 -0.09 -0.12 0.32 0.08 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3052.4431 3102.1828 3115.4595 Red. masses -- 1.0708 1.0903 1.0930 Frc consts -- 5.8781 6.1821 6.2503 IR Inten -- 28.7439 3.3899 9.6828 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 8 1 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 9 6 -0.03 0.02 -0.04 -0.06 -0.02 0.01 -0.06 -0.02 0.01 10 1 -0.17 -0.06 0.04 0.62 0.25 -0.21 0.60 0.25 -0.21 11 1 0.47 -0.21 0.44 0.06 -0.04 0.07 0.11 -0.06 0.12 12 6 -0.03 -0.02 -0.04 0.06 -0.02 -0.01 -0.06 0.02 0.01 13 1 -0.17 0.06 0.04 -0.61 0.25 0.21 0.60 -0.25 -0.21 14 1 0.48 0.21 0.44 -0.06 -0.04 -0.07 0.11 0.06 0.12 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 8 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 1 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 -- 3173.7270 3184.8069 3195.2706 Red. masses -- 1.0851 1.0885 1.0927 Frc consts -- 6.4398 6.5047 6.5730 IR Inten -- 1.0198 7.2292 15.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.02 2 6 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 -0.06 0.00 3 6 0.00 -0.02 0.00 0.00 -0.04 0.00 -0.01 -0.06 0.00 4 6 -0.03 0.03 0.04 -0.02 0.02 0.03 0.01 -0.01 -0.02 5 1 -0.32 -0.32 0.46 0.24 0.24 -0.35 0.15 0.14 -0.21 6 1 0.32 -0.32 -0.46 0.24 -0.24 -0.35 -0.15 0.14 0.21 7 1 0.03 0.29 0.03 0.06 0.50 0.05 0.08 0.63 0.06 8 1 -0.03 0.29 -0.03 0.06 -0.50 0.05 -0.08 0.63 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 0.01 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 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 8 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 -0.01 -0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 -- 3201.7850 3266.1811 3279.3064 Red. masses -- 1.0972 1.0897 1.0988 Frc consts -- 6.6271 6.8491 6.9619 IR Inten -- 13.3745 1.4660 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.25 -0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.25 0.25 0.36 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.06 0.48 0.05 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.06 -0.48 0.05 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.05 -0.02 0.04 0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.05 -0.02 -0.04 0.05 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 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 -0.20 0.42 0.53 0.20 -0.42 -0.53 21 1 0.00 0.00 0.00 0.20 0.42 -0.53 0.20 0.42 -0.53 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1509.146632104.295722731.86083 X 1.00000 0.00000 0.00015 Y 0.00000 1.00000 0.00000 Z -0.00015 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05739 0.04116 0.03171 Rotational constants (GHZ): 1.19587 0.85765 0.66063 1 imaginary frequencies ignored. Zero-point vibrational energy 475999.5 (Joules/Mol) 113.76661 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.53 156.95 195.20 232.50 261.33 (Kelvin) 321.47 342.32 524.02 585.42 596.06 759.61 804.53 852.28 865.24 902.95 1019.67 1054.09 1070.84 1100.62 1190.14 1205.95 1206.58 1257.15 1285.04 1291.68 1310.02 1377.00 1411.63 1418.16 1472.68 1477.11 1516.70 1537.84 1546.60 1603.30 1699.88 1707.31 1774.51 1823.83 1854.57 1895.12 1931.30 1971.07 2022.86 2057.89 2128.36 2192.68 2209.52 2241.02 2286.82 2657.26 2741.23 4367.09 4391.78 4463.34 4482.45 4566.28 4582.22 4597.28 4606.65 4699.30 4718.18 Zero-point correction= 0.181299 (Hartree/Particle) Thermal correction to Energy= 0.191650 Thermal correction to Enthalpy= 0.192594 Thermal correction to Gibbs Free Energy= 0.145046 Sum of electronic and zero-point Energies= -612.498012 Sum of electronic and thermal Energies= -612.487661 Sum of electronic and thermal Enthalpies= -612.486717 Sum of electronic and thermal Free Energies= -612.534265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.262 40.805 100.073 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.540 Vibrational 118.485 34.844 28.095 Vibration 1 0.596 1.976 4.695 Vibration 2 0.606 1.942 3.285 Vibration 3 0.613 1.918 2.864 Vibration 4 0.622 1.889 2.531 Vibration 5 0.630 1.865 2.312 Vibration 6 0.649 1.805 1.931 Vibration 7 0.656 1.783 1.818 Vibration 8 0.738 1.546 1.104 Vibration 9 0.772 1.455 0.938 Vibration 10 0.778 1.439 0.912 Vibration 11 0.883 1.188 0.592 Vibration 12 0.915 1.120 0.525 Vibration 13 0.950 1.048 0.463 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.192117D-66 -66.716433 -153.620265 Total V=0 0.473121D+17 16.674973 38.395543 Vib (Bot) 0.195100D-80 -80.709744 -185.841053 Vib (Bot) 1 0.388516D+01 0.589409 1.357165 Vib (Bot) 2 0.187789D+01 0.273671 0.630150 Vib (Bot) 3 0.150045D+01 0.176221 0.405764 Vib (Bot) 4 0.125046D+01 0.097070 0.223512 Vib (Bot) 5 0.110516D+01 0.043424 0.099988 Vib (Bot) 6 0.884019D+00 -0.053538 -0.123277 Vib (Bot) 7 0.824902D+00 -0.083597 -0.192490 Vib (Bot) 8 0.501838D+00 -0.299437 -0.689479 Vib (Bot) 9 0.435824D+00 -0.360689 -0.830516 Vib (Bot) 10 0.425681D+00 -0.370915 -0.854064 Vib (Bot) 11 0.303496D+00 -0.517847 -1.192387 Vib (Bot) 12 0.278173D+00 -0.555686 -1.279514 Vib (Bot) 13 0.254051D+00 -0.595078 -1.370219 Vib (Bot) 14 0.247945D+00 -0.605644 -1.394547 Vib (V=0) 0.480465D+03 2.681662 6.174755 Vib (V=0) 1 0.441720D+01 0.645148 1.485507 Vib (V=0) 2 0.244332D+01 0.387980 0.893356 Vib (V=0) 3 0.208156D+01 0.318390 0.733120 Vib (V=0) 4 0.184672D+01 0.266401 0.613410 Vib (V=0) 5 0.171300D+01 0.233758 0.538247 Vib (V=0) 6 0.151562D+01 0.180591 0.415826 Vib (V=0) 7 0.146461D+01 0.165721 0.381586 Vib (V=0) 8 0.120841D+01 0.082213 0.189303 Vib (V=0) 9 0.116328D+01 0.065685 0.151245 Vib (V=0) 10 0.115666D+01 0.063206 0.145538 Vib (V=0) 11 0.108490D+01 0.035390 0.081489 Vib (V=0) 12 0.107217D+01 0.030264 0.069686 Vib (V=0) 13 0.106084D+01 0.025650 0.059062 Vib (V=0) 14 0.105810D+01 0.024527 0.056476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.105437D+07 6.022995 13.868458 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001847 -0.000006924 -0.000005867 2 6 0.000008155 -0.000001383 0.000004030 3 6 0.000004204 0.000000187 0.000003340 4 6 0.000004795 0.000008191 -0.000006208 5 1 0.000002015 0.000001672 -0.000000771 6 1 0.000001997 -0.000001473 -0.000000742 7 1 -0.000004674 -0.000001404 -0.000000725 8 1 -0.000005726 0.000001064 -0.000001521 9 6 0.000000978 -0.000000244 0.000000400 10 1 0.000003641 0.000003618 -0.000003416 11 1 0.000001577 -0.000000910 0.000000910 12 6 -0.000000389 0.000000116 -0.000000152 13 1 0.000003967 -0.000003177 -0.000002304 14 1 0.000002671 0.000000991 0.000000588 15 6 0.000005144 -0.000012116 0.000005769 16 6 -0.000005556 -0.000008118 0.000000022 17 6 -0.000010780 0.000008374 -0.000001569 18 6 0.000010128 0.000012033 0.000003391 19 8 -0.000014932 -0.000001448 -0.000008683 20 1 -0.000006358 0.000004691 -0.000003461 21 1 -0.000005663 -0.000004852 -0.000001730 22 8 0.000001878 0.000006483 0.000009070 23 8 0.000001081 -0.000005370 0.000009631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014932 RMS 0.000005276 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009125 RMS 0.000002935 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02457 0.00152 0.00274 0.00493 0.01036 Eigenvalues --- 0.01330 0.01363 0.01476 0.01666 0.01679 Eigenvalues --- 0.02028 0.02284 0.02597 0.02790 0.03146 Eigenvalues --- 0.03371 0.03924 0.03995 0.04048 0.04303 Eigenvalues --- 0.04346 0.04576 0.04916 0.05188 0.05816 Eigenvalues --- 0.06218 0.07299 0.07360 0.08268 0.08858 Eigenvalues --- 0.09445 0.10768 0.11293 0.11882 0.11937 Eigenvalues --- 0.13453 0.14327 0.17468 0.19094 0.23429 Eigenvalues --- 0.24004 0.25083 0.25556 0.26361 0.27710 Eigenvalues --- 0.28980 0.32630 0.33004 0.33404 0.34284 Eigenvalues --- 0.34288 0.34508 0.35676 0.35822 0.35945 Eigenvalues --- 0.35995 0.37651 0.37710 0.40605 0.41701 Eigenvalues --- 0.44486 0.90754 0.91720 Eigenvectors required to have negative eigenvalues: R6 R10 D77 D75 D2 1 -0.56495 -0.56490 -0.14568 0.14568 0.13616 D31 D11 D37 D5 D32 1 -0.13616 -0.12923 0.12922 0.12453 -0.12453 Angle between quadratic step and forces= 56.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012502 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62936 0.00001 0.00000 0.00002 0.00002 2.62938 R2 2.65215 0.00000 0.00000 -0.00002 -0.00002 2.65213 R3 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R4 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R5 2.86205 0.00000 0.00000 0.00000 0.00000 2.86205 R6 4.32845 0.00001 0.00000 0.00009 0.00009 4.32855 R7 2.62934 0.00001 0.00000 0.00004 0.00004 2.62938 R8 2.05500 0.00000 0.00000 0.00000 0.00000 2.05500 R9 2.86204 0.00000 0.00000 0.00001 0.00001 2.86205 R10 4.32866 0.00001 0.00000 -0.00011 -0.00011 4.32855 R11 2.05545 0.00000 0.00000 0.00000 0.00000 2.05545 R12 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R13 2.07479 0.00000 0.00000 0.00000 0.00000 2.07479 R14 2.94493 0.00000 0.00000 -0.00001 -0.00001 2.94492 R15 2.06647 0.00000 0.00000 -0.00001 -0.00001 2.06646 R16 2.07478 0.00000 0.00000 0.00001 0.00001 2.07479 R17 2.79569 0.00000 0.00000 0.00002 0.00002 2.79571 R18 2.64595 0.00000 0.00000 -0.00001 -0.00001 2.64595 R19 2.27172 -0.00001 0.00000 0.00000 0.00000 2.27172 R20 2.64162 0.00001 0.00000 0.00003 0.00003 2.64165 R21 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R22 2.79572 0.00000 0.00000 -0.00001 -0.00001 2.79571 R23 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R24 2.64593 0.00000 0.00000 0.00002 0.00002 2.64595 R25 2.27172 0.00000 0.00000 0.00000 0.00000 2.27172 A1 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A2 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A3 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A4 2.08813 0.00000 0.00000 0.00004 0.00004 2.08817 A5 2.08271 0.00000 0.00000 -0.00001 -0.00001 2.08270 A6 1.65428 0.00001 0.00000 0.00009 0.00009 1.65437 A7 2.02653 0.00000 0.00000 -0.00001 -0.00001 2.02652 A8 1.71677 0.00000 0.00000 -0.00007 -0.00007 1.71669 A9 1.73077 -0.00001 0.00000 -0.00005 -0.00005 1.73072 A10 2.08814 0.00000 0.00000 0.00003 0.00003 2.08817 A11 2.08272 0.00000 0.00000 -0.00002 -0.00002 2.08270 A12 1.65425 0.00001 0.00000 0.00012 0.00012 1.65437 A13 2.02654 0.00000 0.00000 -0.00002 -0.00002 2.02652 A14 1.71675 0.00000 0.00000 -0.00006 -0.00006 1.71670 A15 1.73075 -0.00001 0.00000 -0.00003 -0.00003 1.73072 A16 2.06955 0.00000 0.00000 -0.00001 -0.00001 2.06954 A17 2.08822 0.00000 0.00000 0.00002 0.00002 2.08825 A18 2.09748 0.00000 0.00000 0.00001 0.00001 2.09749 A19 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A20 1.85770 0.00000 0.00000 0.00003 0.00003 1.85773 A21 1.96957 0.00000 0.00000 -0.00001 -0.00001 1.96957 A22 1.83987 0.00000 0.00000 0.00000 0.00000 1.83987 A23 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A24 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A25 1.96958 0.00000 0.00000 -0.00001 -0.00001 1.96957 A26 1.93410 0.00000 0.00000 -0.00002 -0.00002 1.93408 A27 1.85771 0.00000 0.00000 0.00002 0.00002 1.85773 A28 1.94927 0.00000 0.00000 -0.00002 -0.00002 1.94925 A29 1.90616 0.00000 0.00000 0.00002 0.00002 1.90618 A30 1.83987 0.00000 0.00000 0.00001 0.00001 1.83987 A31 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A32 2.27662 0.00001 0.00000 0.00003 0.00003 2.27664 A33 2.12043 0.00000 0.00000 -0.00002 -0.00002 2.12041 A34 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A35 1.86686 0.00000 0.00000 0.00000 0.00000 1.86687 A36 1.58843 0.00000 0.00000 0.00013 0.00013 1.58856 A37 1.87252 0.00000 0.00000 0.00000 0.00000 1.87252 A38 2.08128 0.00000 0.00000 0.00001 0.00001 2.08129 A39 2.20591 0.00000 0.00000 -0.00008 -0.00008 2.20583 A40 1.86689 0.00000 0.00000 -0.00002 -0.00002 1.86687 A41 1.73304 0.00000 0.00000 -0.00002 -0.00002 1.73302 A42 1.58851 0.00000 0.00000 0.00005 0.00005 1.58856 A43 1.87251 0.00000 0.00000 0.00002 0.00002 1.87252 A44 2.20588 0.00000 0.00000 -0.00005 -0.00005 2.20583 A45 2.08126 0.00000 0.00000 0.00003 0.00003 2.08129 A46 1.88594 0.00000 0.00000 0.00000 0.00000 1.88594 A47 2.27660 0.00001 0.00000 0.00004 0.00004 2.27664 A48 2.12045 -0.00001 0.00000 -0.00004 -0.00004 2.12041 A49 1.89914 0.00000 0.00000 0.00005 0.00005 1.89919 D1 -2.97016 0.00000 0.00000 0.00008 0.00008 -2.97008 D2 0.62115 0.00000 0.00000 0.00004 0.00004 0.62120 D3 -1.18211 0.00000 0.00000 0.00005 0.00005 -1.18205 D4 -0.08111 0.00000 0.00000 0.00019 0.00019 -0.08092 D5 -2.77298 0.00000 0.00000 0.00016 0.00016 -2.77282 D6 1.70695 0.00000 0.00000 0.00017 0.00017 1.70712 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 2.89041 0.00000 0.00000 0.00013 0.00013 2.89054 D9 -2.89047 0.00000 0.00000 -0.00006 -0.00006 -2.89053 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.58782 0.00000 0.00000 -0.00010 -0.00010 -0.58792 D12 -2.78862 0.00000 0.00000 -0.00006 -0.00006 -2.78868 D13 1.50274 0.00000 0.00000 -0.00007 -0.00007 1.50268 D14 2.98806 0.00000 0.00000 -0.00014 -0.00014 2.98793 D15 0.78726 0.00000 0.00000 -0.00010 -0.00010 0.78717 D16 -1.20455 0.00000 0.00000 -0.00011 -0.00011 -1.20466 D17 1.17164 0.00000 0.00000 -0.00002 -0.00002 1.17161 D18 -1.02916 0.00001 0.00000 0.00002 0.00002 -1.02915 D19 -3.02098 0.00000 0.00000 0.00001 0.00001 -3.02097 D20 1.01535 0.00000 0.00000 -0.00007 -0.00007 1.01528 D21 2.95950 0.00000 0.00000 -0.00006 -0.00006 2.95943 D22 -1.23153 0.00000 0.00000 -0.00003 -0.00003 -1.23156 D23 3.12591 0.00000 0.00000 -0.00003 -0.00003 3.12588 D24 -1.21313 0.00000 0.00000 -0.00002 -0.00002 -1.21315 D25 0.87903 0.00000 0.00000 0.00002 0.00002 0.87905 D26 -1.09228 0.00000 0.00000 -0.00007 -0.00007 -1.09235 D27 0.85187 0.00000 0.00000 -0.00006 -0.00006 0.85181 D28 2.94403 0.00000 0.00000 -0.00002 -0.00002 2.94400 D29 2.97012 0.00000 0.00000 -0.00004 -0.00004 2.97008 D30 0.08104 0.00000 0.00000 -0.00012 -0.00012 0.08092 D31 -0.62111 0.00000 0.00000 -0.00008 -0.00008 -0.62120 D32 2.77299 0.00000 0.00000 -0.00017 -0.00017 2.77282 D33 1.18210 0.00000 0.00000 -0.00005 -0.00005 1.18205 D34 -1.70699 0.00000 0.00000 -0.00013 -0.00013 -1.70712 D35 2.78870 0.00000 0.00000 -0.00002 -0.00002 2.78867 D36 -1.50267 0.00000 0.00000 -0.00002 -0.00002 -1.50269 D37 0.58788 0.00000 0.00000 0.00003 0.00003 0.58791 D38 -0.78712 0.00000 0.00000 -0.00006 -0.00006 -0.78717 D39 1.20470 0.00000 0.00000 -0.00005 -0.00005 1.20465 D40 -2.98793 0.00000 0.00000 0.00000 0.00000 -2.98793 D41 1.02928 -0.00001 0.00000 -0.00015 -0.00015 1.02914 D42 3.02110 0.00000 0.00000 -0.00014 -0.00014 3.02097 D43 -1.17153 0.00000 0.00000 -0.00009 -0.00009 -1.17162 D44 -2.95942 0.00000 0.00000 -0.00001 -0.00001 -2.95943 D45 -1.01526 0.00000 0.00000 -0.00001 -0.00001 -1.01527 D46 1.23160 0.00000 0.00000 -0.00004 -0.00004 1.23156 D47 1.21320 0.00000 0.00000 -0.00005 -0.00005 1.21315 D48 -3.12582 0.00000 0.00000 -0.00006 -0.00006 -3.12588 D49 -0.87896 0.00000 0.00000 -0.00009 -0.00009 -0.87904 D50 -0.85180 0.00000 0.00000 0.00000 0.00000 -0.85180 D51 1.09236 0.00000 0.00000 -0.00001 -0.00001 1.09235 D52 -2.94396 0.00000 0.00000 -0.00004 -0.00004 -2.94400 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D54 2.19259 0.00000 0.00000 0.00001 0.00001 2.19260 D55 -2.06248 0.00000 0.00000 0.00002 0.00002 -2.06245 D56 -2.19270 0.00000 0.00000 0.00011 0.00011 -2.19259 D57 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D58 2.02806 0.00000 0.00000 0.00007 0.00007 2.02814 D59 2.06236 0.00000 0.00000 0.00010 0.00010 2.06246 D60 -2.02818 0.00000 0.00000 0.00006 0.00006 -2.02812 D61 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00001 D62 1.86502 0.00000 0.00000 0.00021 0.00021 1.86523 D63 -0.07466 0.00000 0.00000 0.00021 0.00021 -0.07445 D64 -2.73499 0.00000 0.00000 0.00035 0.00035 -2.73464 D65 -1.25505 0.00000 0.00000 0.00026 0.00026 -1.25479 D66 3.08846 0.00000 0.00000 0.00026 0.00026 3.08872 D67 0.42813 0.00000 0.00000 0.00040 0.00040 0.42852 D68 0.12273 -0.00001 0.00000 -0.00040 -0.00040 0.12233 D69 -3.03808 0.00000 0.00000 -0.00044 -0.00044 -3.03852 D70 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D71 -1.84612 0.00000 0.00000 0.00007 0.00007 -1.84605 D72 1.82117 0.00000 0.00000 0.00007 0.00007 1.82124 D73 1.84601 0.00000 0.00000 0.00003 0.00003 1.84605 D74 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D75 -2.61595 0.00000 0.00000 0.00005 0.00005 -2.61590 D76 -1.82115 0.00000 0.00000 -0.00009 -0.00009 -1.82124 D77 2.61596 0.00000 0.00000 -0.00007 -0.00007 2.61590 D78 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D79 -1.86496 0.00000 0.00000 -0.00028 -0.00028 -1.86523 D80 1.25510 0.00000 0.00000 -0.00031 -0.00031 1.25479 D81 0.07475 0.00000 0.00000 -0.00030 -0.00030 0.07445 D82 -3.08838 0.00000 0.00000 -0.00033 -0.00033 -3.08872 D83 2.73497 0.00000 0.00000 -0.00033 -0.00033 2.73464 D84 -0.42816 0.00000 0.00000 -0.00036 -0.00036 -0.42852 D85 -0.12276 0.00001 0.00000 0.00044 0.00044 -0.12233 D86 3.03806 0.00000 0.00000 0.00046 0.00046 3.03852 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-1.582286D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3914 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4035 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,12) 1.5145 -DE/DX = 0.0 ! ! R6 R(2,17) 2.2905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3914 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,9) 1.5145 -DE/DX = 0.0 ! ! R10 R(3,16) 2.2906 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0935 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0979 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5584 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0935 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0979 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4794 -DE/DX = 0.0 ! ! R18 R(15,19) 1.4002 -DE/DX = 0.0 ! ! R19 R(15,22) 1.2021 -DE/DX = 0.0 ! ! R20 R(16,17) 1.3979 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0801 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4794 -DE/DX = 0.0 ! ! R23 R(17,21) 1.0801 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4002 -DE/DX = 0.0 ! ! R25 R(18,23) 1.2021 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5764 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1767 -DE/DX = 0.0 ! ! A3 A(4,1,5) 119.6464 -DE/DX = 0.0 ! ! A4 A(1,2,8) 119.6412 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.3305 -DE/DX = 0.0 ! ! A6 A(1,2,17) 94.7832 -DE/DX = 0.0 ! ! A7 A(8,2,12) 116.1116 -DE/DX = 0.0 ! ! A8 A(8,2,17) 98.3635 -DE/DX = 0.0 ! ! A9 A(12,2,17) 99.1661 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.6417 -DE/DX = 0.0 ! ! A11 A(4,3,9) 119.3308 -DE/DX = 0.0 ! ! A12 A(4,3,16) 94.7815 -DE/DX = 0.0 ! ! A13 A(7,3,9) 116.1124 -DE/DX = 0.0 ! ! A14 A(7,3,16) 98.3627 -DE/DX = 0.0 ! ! A15 A(9,3,16) 99.1646 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.5766 -DE/DX = 0.0 ! ! A17 A(1,4,6) 119.6465 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.1769 -DE/DX = 0.0 ! ! A19 A(3,9,10) 110.8158 -DE/DX = 0.0 ! ! A20 A(3,9,11) 106.4385 -DE/DX = 0.0 ! ! A21 A(3,9,12) 112.8482 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.4168 -DE/DX = 0.0 ! ! A23 A(10,9,12) 111.6851 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.2148 -DE/DX = 0.0 ! ! A25 A(2,12,9) 112.8484 -DE/DX = 0.0 ! ! A26 A(2,12,13) 110.8156 -DE/DX = 0.0 ! ! A27 A(2,12,14) 106.4391 -DE/DX = 0.0 ! ! A28 A(9,12,13) 111.6848 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.215 -DE/DX = 0.0 ! ! A30 A(13,12,14) 105.4165 -DE/DX = 0.0 ! ! A31 A(16,15,19) 108.0564 -DE/DX = 0.0 ! ! A32 A(16,15,22) 130.4405 -DE/DX = 0.0 ! ! A33 A(19,15,22) 121.4918 -DE/DX = 0.0 ! ! A34 A(3,16,15) 99.2959 -DE/DX = 0.0 ! ! A35 A(3,16,17) 106.9634 -DE/DX = 0.0 ! ! A36 A(3,16,20) 91.0103 -DE/DX = 0.0 ! ! A37 A(15,16,17) 107.2877 -DE/DX = 0.0 ! ! A38 A(15,16,20) 119.2485 -DE/DX = 0.0 ! ! A39 A(17,16,20) 126.3892 -DE/DX = 0.0 ! ! A40 A(2,17,16) 106.9651 -DE/DX = 0.0 ! ! A41 A(2,17,18) 99.2957 -DE/DX = 0.0 ! ! A42 A(2,17,21) 91.015 -DE/DX = 0.0 ! ! A43 A(16,17,18) 107.2867 -DE/DX = 0.0 ! ! A44 A(16,17,21) 126.3879 -DE/DX = 0.0 ! ! A45 A(18,17,21) 119.2474 -DE/DX = 0.0 ! ! A46 A(17,18,19) 108.0565 -DE/DX = 0.0 ! ! A47 A(17,18,23) 130.4396 -DE/DX = 0.0 ! ! A48 A(19,18,23) 121.4926 -DE/DX = 0.0 ! ! A49 A(15,19,18) 108.8127 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) -170.1776 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 35.5894 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) -67.7296 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -4.6472 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -158.8801 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 97.8008 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0027 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 165.6082 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -165.6116 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0007 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -33.6798 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -159.7764 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 86.1009 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) 171.2035 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 45.1069 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -69.0158 -DE/DX = 0.0 ! ! D17 D(17,2,12,9) 67.1298 -DE/DX = 0.0 ! ! D18 D(17,2,12,13) -58.9668 -DE/DX = 0.0 ! ! D19 D(17,2,12,14) -173.0895 -DE/DX = 0.0 ! ! D20 D(1,2,17,16) 58.1752 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 169.5668 -DE/DX = 0.0 ! ! D22 D(1,2,17,21) -70.5614 -DE/DX = 0.0 ! ! D23 D(8,2,17,16) 179.1013 -DE/DX = 0.0 ! ! D24 D(8,2,17,18) -69.5071 -DE/DX = 0.0 ! ! D25 D(8,2,17,21) 50.3647 -DE/DX = 0.0 ! ! D26 D(12,2,17,16) -62.5831 -DE/DX = 0.0 ! ! D27 D(12,2,17,18) 48.8084 -DE/DX = 0.0 ! ! D28 D(12,2,17,21) 168.6802 -DE/DX = 0.0 ! ! D29 D(7,3,4,1) 170.1754 -DE/DX = 0.0 ! ! D30 D(7,3,4,6) 4.643 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) -35.5872 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) 158.8804 -DE/DX = 0.0 ! ! D33 D(16,3,4,1) 67.7293 -DE/DX = 0.0 ! ! D34 D(16,3,4,6) -97.8031 -DE/DX = 0.0 ! ! D35 D(4,3,9,10) 159.7805 -DE/DX = 0.0 ! ! D36 D(4,3,9,11) -86.0967 -DE/DX = 0.0 ! ! D37 D(4,3,9,12) 33.6833 -DE/DX = 0.0 ! ! D38 D(7,3,9,10) -45.0986 -DE/DX = 0.0 ! ! D39 D(7,3,9,11) 69.0243 -DE/DX = 0.0 ! ! D40 D(7,3,9,12) -171.1957 -DE/DX = 0.0 ! ! D41 D(16,3,9,10) 58.9736 -DE/DX = 0.0 ! ! D42 D(16,3,9,11) 173.0965 -DE/DX = 0.0 ! ! D43 D(16,3,9,12) -67.1235 -DE/DX = 0.0 ! ! D44 D(4,3,16,15) -169.5624 -DE/DX = 0.0 ! ! D45 D(4,3,16,17) -58.1702 -DE/DX = 0.0 ! ! D46 D(4,3,16,20) 70.5656 -DE/DX = 0.0 ! ! D47 D(7,3,16,15) 69.5115 -DE/DX = 0.0 ! ! D48 D(7,3,16,17) -179.0963 -DE/DX = 0.0 ! ! D49 D(7,3,16,20) -50.3606 -DE/DX = 0.0 ! ! D50 D(9,3,16,15) -48.8044 -DE/DX = 0.0 ! ! D51 D(9,3,16,17) 62.5879 -DE/DX = 0.0 ! ! D52 D(9,3,16,20) -168.6764 -DE/DX = 0.0 ! ! D53 D(3,9,12,2) -0.0028 -DE/DX = 0.0 ! ! D54 D(3,9,12,13) 125.6262 -DE/DX = 0.0 ! ! D55 D(3,9,12,14) -118.1712 -DE/DX = 0.0 ! ! D56 D(10,9,12,2) -125.6323 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0033 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.1994 -DE/DX = 0.0 ! ! D59 D(11,9,12,2) 118.1646 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2064 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0038 -DE/DX = 0.0 ! ! D62 D(19,15,16,3) 106.8578 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -4.2777 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -156.7036 -DE/DX = 0.0 ! ! D65 D(22,15,16,3) -71.9089 -DE/DX = 0.0 ! ! D66 D(22,15,16,17) 176.9557 -DE/DX = 0.0 ! ! D67 D(22,15,16,20) 24.5298 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 7.0319 -DE/DX = 0.0 ! ! D69 D(22,15,19,18) -174.0689 -DE/DX = 0.0 ! ! D70 D(3,16,17,2) -0.003 -DE/DX = 0.0 ! ! D71 D(3,16,17,18) -105.7748 -DE/DX = 0.0 ! ! D72 D(3,16,17,21) 104.3455 -DE/DX = 0.0 ! ! D73 D(15,16,17,2) 105.7689 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) -0.003 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -149.8826 -DE/DX = 0.0 ! ! D76 D(20,16,17,2) -104.3444 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 149.8837 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) 0.0041 -DE/DX = 0.0 ! ! D79 D(2,17,18,19) -106.8542 -DE/DX = 0.0 ! ! D80 D(2,17,18,23) 71.9118 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 4.2827 -DE/DX = 0.0 ! ! D82 D(16,17,18,23) -176.9513 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 156.702 -DE/DX = 0.0 ! ! D84 D(21,17,18,23) -24.532 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -7.0337 -DE/DX = 0.0 ! ! 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0.00000537,-0.00000963|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 14 minutes 13.0 seconds. File lengths (MBytes): RWF= 134 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 23:09:55 2014.