Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4820. 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 20-Feb-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 2\Endo_Product_OptFreq_6-31G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.72392 -1.30238 0.09894 H -0.70695 -2.40844 0.14459 C -0.60031 -0.67071 1.46969 H -0.52215 -1.30962 2.33466 C -0.60031 0.67066 1.46972 H -0.52214 1.30955 2.3347 C -0.72391 1.30237 0.09898 H -0.70692 2.40844 0.14467 C -2.04028 -0.77325 -0.53636 C -2.04028 0.77328 -0.53633 H -2.15659 -1.16536 -1.56045 H -2.90164 -1.15586 0.03939 H -2.90163 1.15586 0.03945 H -2.1566 1.16544 -1.5604 C 0.42769 -0.77933 -0.80263 H 0.40481 -1.23374 -1.81084 C 0.42769 0.77934 -0.80261 H 0.40479 1.23378 -1.81081 O 1.72244 -1.15208 -0.28327 O 1.72245 1.15208 -0.28328 C 2.32541 0. 0.33504 H 3.38831 -0.00001 0.05852 H 2.10701 0. 1.41225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1071 estimate D2E/DX2 ! ! R2 R(1,3) 1.5143 estimate D2E/DX2 ! ! R3 R(1,9) 1.5545 estimate D2E/DX2 ! ! R4 R(1,15) 1.5533 estimate D2E/DX2 ! ! R5 R(3,4) 1.0782 estimate D2E/DX2 ! ! R6 R(3,5) 1.3414 estimate D2E/DX2 ! ! R7 R(5,6) 1.0782 estimate D2E/DX2 ! ! R8 R(5,7) 1.5143 estimate D2E/DX2 ! ! R9 R(7,8) 1.1071 estimate D2E/DX2 ! ! R10 R(7,10) 1.5545 estimate D2E/DX2 ! ! R11 R(7,17) 1.5533 estimate D2E/DX2 ! ! R12 R(9,10) 1.5465 estimate D2E/DX2 ! ! R13 R(9,11) 1.1027 estimate D2E/DX2 ! ! R14 R(9,12) 1.1044 estimate D2E/DX2 ! ! R15 R(10,13) 1.1044 estimate D2E/DX2 ! ! R16 R(10,14) 1.1027 estimate D2E/DX2 ! ! R17 R(15,16) 1.1061 estimate D2E/DX2 ! ! R18 R(15,17) 1.5587 estimate D2E/DX2 ! ! R19 R(15,19) 1.444 estimate D2E/DX2 ! ! R20 R(17,18) 1.1061 estimate D2E/DX2 ! ! R21 R(17,20) 1.444 estimate D2E/DX2 ! ! R22 R(19,21) 1.4398 estimate D2E/DX2 ! ! R23 R(20,21) 1.4398 estimate D2E/DX2 ! ! R24 R(21,22) 1.0983 estimate D2E/DX2 ! ! R25 R(21,23) 1.0991 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.219 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.7092 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.4249 estimate D2E/DX2 ! ! A4 A(3,1,9) 107.2821 estimate D2E/DX2 ! ! A5 A(3,1,15) 108.9303 estimate D2E/DX2 ! ! A6 A(9,1,15) 106.0217 estimate D2E/DX2 ! ! A7 A(1,3,4) 119.0067 estimate D2E/DX2 ! ! A8 A(1,3,5) 114.654 estimate D2E/DX2 ! ! A9 A(4,3,5) 126.3393 estimate D2E/DX2 ! ! A10 A(3,5,6) 126.3393 estimate D2E/DX2 ! ! A11 A(3,5,7) 114.654 estimate D2E/DX2 ! ! A12 A(6,5,7) 119.0067 estimate D2E/DX2 ! ! A13 A(5,7,8) 112.2189 estimate D2E/DX2 ! ! A14 A(5,7,10) 107.2817 estimate D2E/DX2 ! ! A15 A(5,7,17) 108.9307 estimate D2E/DX2 ! ! A16 A(8,7,10) 111.7094 estimate D2E/DX2 ! ! A17 A(8,7,17) 110.4248 estimate D2E/DX2 ! ! A18 A(10,7,17) 106.0216 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.9001 estimate D2E/DX2 ! ! A20 A(1,9,11) 110.3539 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.2361 estimate D2E/DX2 ! ! A22 A(10,9,11) 110.8302 estimate D2E/DX2 ! ! A23 A(10,9,12) 110.2681 estimate D2E/DX2 ! ! A24 A(11,9,12) 106.1817 estimate D2E/DX2 ! ! A25 A(7,10,9) 109.9 estimate D2E/DX2 ! ! A26 A(7,10,13) 109.236 estimate D2E/DX2 ! ! A27 A(7,10,14) 110.3542 estimate D2E/DX2 ! ! A28 A(9,10,13) 110.268 estimate D2E/DX2 ! ! A29 A(9,10,14) 110.8303 estimate D2E/DX2 ! ! A30 A(13,10,14) 106.1817 estimate D2E/DX2 ! ! A31 A(1,15,16) 112.0482 estimate D2E/DX2 ! ! A32 A(1,15,17) 109.6782 estimate D2E/DX2 ! ! A33 A(1,15,19) 111.6604 estimate D2E/DX2 ! ! A34 A(16,15,17) 114.2568 estimate D2E/DX2 ! ! A35 A(16,15,19) 103.906 estimate D2E/DX2 ! ! A36 A(17,15,19) 104.9596 estimate D2E/DX2 ! ! A37 A(7,17,15) 109.6783 estimate D2E/DX2 ! ! A38 A(7,17,18) 112.0477 estimate D2E/DX2 ! ! A39 A(7,17,20) 111.6611 estimate D2E/DX2 ! ! A40 A(15,17,18) 114.2569 estimate D2E/DX2 ! ! A41 A(15,17,20) 104.9594 estimate D2E/DX2 ! ! A42 A(18,17,20) 103.9058 estimate D2E/DX2 ! ! A43 A(15,19,21) 108.869 estimate D2E/DX2 ! ! A44 A(17,20,21) 108.8689 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2863 estimate D2E/DX2 ! ! A46 A(19,21,22) 107.2874 estimate D2E/DX2 ! ! A47 A(19,21,23) 109.7341 estimate D2E/DX2 ! ! A48 A(20,21,22) 107.2872 estimate D2E/DX2 ! ! A49 A(20,21,23) 109.7345 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0434 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.7062 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 179.2839 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 122.3557 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -57.6542 estimate D2E/DX2 ! ! D5 D(15,1,3,4) -123.296 estimate D2E/DX2 ! ! D6 D(15,1,3,5) 56.6941 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 178.1196 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -59.3559 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 57.0209 estimate D2E/DX2 ! ! D10 D(3,1,9,10) 54.7438 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 177.2683 estimate D2E/DX2 ! ! D12 D(3,1,9,12) -66.3549 estimate D2E/DX2 ! ! D13 D(15,1,9,10) -61.5406 estimate D2E/DX2 ! ! D14 D(15,1,9,11) 60.9839 estimate D2E/DX2 ! ! D15 D(15,1,9,12) 177.3607 estimate D2E/DX2 ! ! D16 D(2,1,15,16) 54.5705 estimate D2E/DX2 ! ! D17 D(2,1,15,17) -177.436 estimate D2E/DX2 ! ! D18 D(2,1,15,19) -61.5231 estimate D2E/DX2 ! ! D19 D(3,1,15,16) 178.2336 estimate D2E/DX2 ! ! D20 D(3,1,15,17) -53.773 estimate D2E/DX2 ! ! D21 D(3,1,15,19) 62.14 estimate D2E/DX2 ! ! D22 D(9,1,15,16) -66.6006 estimate D2E/DX2 ! ! D23 D(9,1,15,17) 61.3928 estimate D2E/DX2 ! ! D24 D(9,1,15,19) 177.3058 estimate D2E/DX2 ! ! D25 D(1,3,5,6) -179.9891 estimate D2E/DX2 ! ! D26 D(1,3,5,7) -0.0002 estimate D2E/DX2 ! ! D27 D(4,3,5,6) 0.0001 estimate D2E/DX2 ! ! D28 D(4,3,5,7) 179.989 estimate D2E/DX2 ! ! D29 D(3,5,7,8) -179.2834 estimate D2E/DX2 ! ! D30 D(3,5,7,10) 57.6548 estimate D2E/DX2 ! ! D31 D(3,5,7,17) -56.6935 estimate D2E/DX2 ! ! D32 D(6,5,7,8) 0.7064 estimate D2E/DX2 ! ! D33 D(6,5,7,10) -122.3554 estimate D2E/DX2 ! ! D34 D(6,5,7,17) 123.2963 estimate D2E/DX2 ! ! D35 D(5,7,10,9) -54.745 estimate D2E/DX2 ! ! D36 D(5,7,10,13) 66.3534 estimate D2E/DX2 ! ! D37 D(5,7,10,14) -177.2698 estimate D2E/DX2 ! ! D38 D(8,7,10,9) -178.1205 estimate D2E/DX2 ! ! D39 D(8,7,10,13) -57.0222 estimate D2E/DX2 ! ! D40 D(8,7,10,14) 59.3547 estimate D2E/DX2 ! ! D41 D(17,7,10,9) 61.5397 estimate D2E/DX2 ! ! D42 D(17,7,10,13) -177.3619 estimate D2E/DX2 ! ! D43 D(17,7,10,14) -60.9851 estimate D2E/DX2 ! ! D44 D(5,7,17,15) 53.7717 estimate D2E/DX2 ! ! D45 D(5,7,17,18) -178.235 estimate D2E/DX2 ! ! D46 D(5,7,17,20) -62.1415 estimate D2E/DX2 ! ! D47 D(8,7,17,15) 177.4348 estimate D2E/DX2 ! ! D48 D(8,7,17,18) -54.5718 estimate D2E/DX2 ! ! D49 D(8,7,17,20) 61.5216 estimate D2E/DX2 ! ! D50 D(10,7,17,15) -61.3939 estimate D2E/DX2 ! ! D51 D(10,7,17,18) 66.5995 estimate D2E/DX2 ! ! D52 D(10,7,17,20) -177.3071 estimate D2E/DX2 ! ! D53 D(1,9,10,7) 0.0007 estimate D2E/DX2 ! ! D54 D(1,9,10,13) -120.4757 estimate D2E/DX2 ! ! D55 D(1,9,10,14) 122.2435 estimate D2E/DX2 ! ! D56 D(11,9,10,7) -122.2416 estimate D2E/DX2 ! ! D57 D(11,9,10,13) 117.282 estimate D2E/DX2 ! ! D58 D(11,9,10,14) 0.0011 estimate D2E/DX2 ! ! D59 D(12,9,10,7) 120.4775 estimate D2E/DX2 ! ! D60 D(12,9,10,13) 0.0011 estimate D2E/DX2 ! ! D61 D(12,9,10,14) -117.2798 estimate D2E/DX2 ! ! D62 D(1,15,17,7) 0.0008 estimate D2E/DX2 ! ! D63 D(1,15,17,18) -126.7557 estimate D2E/DX2 ! ! D64 D(1,15,17,20) 120.0878 estimate D2E/DX2 ! ! D65 D(16,15,17,7) 126.7578 estimate D2E/DX2 ! ! D66 D(16,15,17,18) 0.0013 estimate D2E/DX2 ! ! D67 D(16,15,17,20) -113.1552 estimate D2E/DX2 ! ! D68 D(19,15,17,7) -120.0854 estimate D2E/DX2 ! ! D69 D(19,15,17,18) 113.1581 estimate D2E/DX2 ! ! D70 D(19,15,17,20) 0.0016 estimate D2E/DX2 ! ! D71 D(1,15,19,21) -103.9023 estimate D2E/DX2 ! ! D72 D(16,15,19,21) 135.1383 estimate D2E/DX2 ! ! D73 D(17,15,19,21) 14.8579 estimate D2E/DX2 ! ! D74 D(7,17,20,21) 103.9001 estimate D2E/DX2 ! ! D75 D(15,17,20,21) -14.8606 estimate D2E/DX2 ! ! D76 D(18,17,20,21) -135.1409 estimate D2E/DX2 ! ! D77 D(15,19,21,20) -24.396 estimate D2E/DX2 ! ! D78 D(15,19,21,22) -138.9253 estimate D2E/DX2 ! ! D79 D(15,19,21,23) 94.1936 estimate D2E/DX2 ! ! D80 D(17,20,21,19) 24.3971 estimate D2E/DX2 ! ! D81 D(17,20,21,22) 138.9265 estimate D2E/DX2 ! ! D82 D(17,20,21,23) -94.1922 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723921 -1.302377 0.098942 2 1 0 -0.706946 -2.408440 0.144588 3 6 0 -0.600312 -0.670709 1.469694 4 1 0 -0.522151 -1.309618 2.334660 5 6 0 -0.600308 0.670663 1.469715 6 1 0 -0.522141 1.309545 2.334701 7 6 0 -0.723908 1.302374 0.098983 8 1 0 -0.706917 2.408435 0.144665 9 6 0 -2.040284 -0.773247 -0.536361 10 6 0 -2.040282 0.773277 -0.536327 11 1 0 -2.156585 -1.165359 -1.560453 12 1 0 -2.901639 -1.155855 0.039386 13 1 0 -2.901627 1.155859 0.039454 14 1 0 -2.156602 1.165436 -1.560399 15 6 0 0.427687 -0.779330 -0.802625 16 1 0 0.404812 -1.233744 -1.810835 17 6 0 0.427686 0.779343 -0.802610 18 1 0 0.404788 1.233779 -1.810810 19 8 0 1.722435 -1.152076 -0.283270 20 8 0 1.722449 1.152076 -0.283284 21 6 0 2.325410 0.000000 0.335040 22 1 0 3.388314 -0.000006 0.058523 23 1 0 2.107014 0.000003 1.412246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107135 0.000000 3 C 1.514346 2.187918 0.000000 4 H 2.244816 2.457229 1.078184 0.000000 5 C 2.405657 3.353835 1.341372 2.162349 0.000000 6 H 3.444048 4.319046 2.162349 2.619163 1.078184 7 C 2.604751 3.711133 2.405656 3.444047 1.514345 8 H 3.711133 4.816875 3.353833 4.319043 2.187916 9 C 1.554477 2.217056 2.471496 3.291684 2.860550 10 C 2.538644 3.516355 2.860547 3.858204 2.471489 11 H 2.196564 2.560052 3.442158 4.226593 3.869741 12 H 2.183454 2.529173 2.752681 3.309666 3.267741 13 H 3.284641 4.187112 3.267719 4.124131 2.752659 14 H 3.300922 4.216761 3.869746 4.895795 3.442157 15 C 1.553255 2.199683 2.496400 3.320535 2.884923 16 H 2.219459 2.537636 3.476946 4.248546 3.924161 17 C 2.544121 3.513764 2.884926 3.886954 2.496406 18 H 3.369455 4.280805 3.924157 4.951061 3.476947 19 O 2.480591 2.768286 2.949534 3.452035 3.433725 20 O 3.486425 4.331548 3.433758 4.236956 2.949570 21 C 3.324206 3.877117 3.208916 3.717820 3.208910 22 H 4.313732 4.751749 4.283735 4.710374 4.283733 23 H 3.381590 3.914834 2.789761 3.078711 2.789745 6 7 8 9 10 6 H 0.000000 7 C 2.244815 0.000000 8 H 2.457226 1.107134 0.000000 9 C 3.858209 2.538643 3.516357 0.000000 10 C 3.291677 1.554478 2.217060 1.546524 0.000000 11 H 4.895792 3.300909 4.216749 1.102743 2.195602 12 H 4.124158 3.284654 4.187129 1.104448 2.189733 13 H 3.309642 2.183454 2.529183 2.189732 1.104449 14 H 4.226587 2.196568 2.560054 2.195604 1.102743 15 C 3.886951 2.544123 3.513763 2.482300 2.927862 16 H 4.951063 3.369467 4.280816 2.795503 3.410424 17 C 3.320543 1.553255 2.199681 2.927849 2.482299 18 H 4.248553 2.219452 2.537634 3.410389 2.795485 19 O 4.236918 3.486407 4.331526 3.790201 4.234272 20 O 3.452076 2.480601 2.768284 4.234274 3.790206 21 C 3.717808 3.324190 3.877088 4.518466 4.518463 22 H 4.710368 4.313722 4.751729 5.515566 5.515566 23 H 3.078681 3.381560 3.914781 4.647049 4.647037 11 12 13 14 15 11 H 0.000000 12 H 1.764846 0.000000 13 H 2.915963 2.311714 0.000000 14 H 2.330795 2.915953 1.764847 0.000000 15 C 2.720622 3.454731 3.941876 3.321880 0.000000 16 H 2.574514 3.789723 4.479544 3.518469 1.106121 17 C 3.321844 3.941872 3.454730 2.720635 1.558673 18 H 3.518405 4.479513 3.789714 2.574509 2.251570 19 O 4.083891 4.635319 5.178095 4.695620 1.443967 20 O 4.695591 5.178113 4.635327 4.083900 2.382531 21 C 5.003922 5.361479 5.361464 5.003935 2.345845 22 H 5.892795 6.395300 6.395291 5.892814 3.180288 23 H 5.326658 5.320466 5.320437 5.326657 2.886720 16 17 18 19 20 16 H 0.000000 17 C 2.251568 0.000000 18 H 2.467523 1.106121 0.000000 19 O 2.018974 2.382534 3.124400 0.000000 20 O 3.124375 1.443967 2.018970 2.304152 0.000000 21 C 3.132986 2.345843 3.132997 1.439849 1.439849 22 H 3.730669 3.180291 3.730691 2.054079 2.054077 23 H 3.848100 2.886711 3.848099 2.085656 2.085662 21 22 23 21 C 0.000000 22 H 1.098283 0.000000 23 H 1.099122 1.863946 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723921 -1.302377 0.098942 2 1 0 -0.706946 -2.408440 0.144588 3 6 0 -0.600312 -0.670709 1.469694 4 1 0 -0.522151 -1.309618 2.334660 5 6 0 -0.600308 0.670663 1.469715 6 1 0 -0.522141 1.309545 2.334701 7 6 0 -0.723908 1.302374 0.098983 8 1 0 -0.706917 2.408435 0.144665 9 6 0 -2.040284 -0.773247 -0.536361 10 6 0 -2.040282 0.773277 -0.536327 11 1 0 -2.156585 -1.165359 -1.560453 12 1 0 -2.901639 -1.155855 0.039386 13 1 0 -2.901627 1.155859 0.039454 14 1 0 -2.156602 1.165436 -1.560399 15 6 0 0.427687 -0.779330 -0.802625 16 1 0 0.404812 -1.233744 -1.810835 17 6 0 0.427686 0.779343 -0.802610 18 1 0 0.404788 1.233779 -1.810810 19 8 0 1.722435 -1.152076 -0.283270 20 8 0 1.722449 1.152076 -0.283284 21 6 0 2.325410 0.000000 0.335040 22 1 0 3.388314 -0.000006 0.058523 23 1 0 2.107014 0.000003 1.412246 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0270269 1.1691508 1.0616817 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.4235641088 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= 189 RedAO= T EigKep= 8.88D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.580889139 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0096 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14338 -19.14338 -10.27061 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19462 -10.19459 -10.18919 -10.18900 -10.18417 Alpha occ. eigenvalues -- -10.18334 -1.06230 -0.97505 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63564 -0.60871 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52572 -0.49655 -0.49608 -0.47691 Alpha occ. eigenvalues -- -0.46108 -0.43035 -0.42452 -0.41246 -0.39982 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34169 Alpha occ. eigenvalues -- -0.31705 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09038 0.11845 0.12094 Alpha virt. eigenvalues -- 0.13802 0.13863 0.14090 0.15924 0.16034 Alpha virt. eigenvalues -- 0.16435 0.18111 0.18346 0.19330 0.20302 Alpha virt. eigenvalues -- 0.20977 0.22032 0.22514 0.23267 0.23916 Alpha virt. eigenvalues -- 0.25366 0.28710 0.30584 0.34320 0.40803 Alpha virt. eigenvalues -- 0.41239 0.48275 0.50696 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53520 0.56057 0.56513 0.58068 0.59862 Alpha virt. eigenvalues -- 0.60458 0.61549 0.63635 0.64231 0.65560 Alpha virt. eigenvalues -- 0.68563 0.68665 0.70673 0.73099 0.74871 Alpha virt. eigenvalues -- 0.79251 0.80422 0.81911 0.82139 0.84075 Alpha virt. eigenvalues -- 0.84229 0.85030 0.85273 0.85969 0.86769 Alpha virt. eigenvalues -- 0.88534 0.89105 0.90076 0.91517 0.93340 Alpha virt. eigenvalues -- 0.94735 0.95284 0.97226 0.98341 1.01667 Alpha virt. eigenvalues -- 1.06258 1.10895 1.11577 1.14439 1.17301 Alpha virt. eigenvalues -- 1.19063 1.21362 1.26272 1.28298 1.30355 Alpha virt. eigenvalues -- 1.39413 1.39424 1.47814 1.48991 1.50926 Alpha virt. eigenvalues -- 1.58538 1.62198 1.64341 1.68479 1.70442 Alpha virt. eigenvalues -- 1.70814 1.71075 1.74901 1.75289 1.76033 Alpha virt. eigenvalues -- 1.80425 1.82723 1.83031 1.86330 1.86758 Alpha virt. eigenvalues -- 1.92185 1.95441 1.96255 1.96590 1.98467 Alpha virt. eigenvalues -- 2.02646 2.03322 2.05964 2.06126 2.10109 Alpha virt. eigenvalues -- 2.10352 2.13538 2.20953 2.22000 2.22768 Alpha virt. eigenvalues -- 2.24046 2.27075 2.29014 2.30067 2.36065 Alpha virt. eigenvalues -- 2.39367 2.40478 2.43591 2.43875 2.46804 Alpha virt. eigenvalues -- 2.47789 2.54228 2.59418 2.61451 2.65746 Alpha virt. eigenvalues -- 2.66308 2.69378 2.69575 2.70090 2.74811 Alpha virt. eigenvalues -- 2.77601 2.84217 2.86887 2.89217 2.92712 Alpha virt. eigenvalues -- 2.97418 3.13482 4.00084 4.17351 4.18051 Alpha virt. eigenvalues -- 4.26864 4.30015 4.42967 4.43200 4.56437 Alpha virt. eigenvalues -- 4.56631 4.71909 4.98237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.078231 0.369029 0.358594 -0.044144 -0.042523 0.005173 2 H 0.369029 0.605002 -0.036216 -0.005898 0.005950 -0.000128 3 C 0.358594 -0.036216 4.947628 0.369106 0.660055 -0.046766 4 H -0.044144 -0.005898 0.369106 0.589128 -0.046766 -0.006060 5 C -0.042523 0.005950 0.660055 -0.046766 4.947629 0.369106 6 H 0.005173 -0.000128 -0.046766 -0.006060 0.369106 0.589128 7 C 0.006092 0.000119 -0.042523 0.005173 0.358595 -0.044144 8 H 0.000119 0.000002 0.005950 -0.000128 -0.036216 -0.005898 9 C 0.324318 -0.035480 -0.031765 0.003128 -0.031480 -0.000074 10 C -0.043306 0.005142 -0.031480 -0.000074 -0.031765 0.003128 11 H -0.035457 -0.001911 0.005332 -0.000189 0.000989 0.000019 12 H -0.025617 -0.002447 -0.004830 0.000595 0.002185 -0.000019 13 H 0.001584 -0.000131 0.002186 -0.000019 -0.004830 0.000595 14 H 0.001162 -0.000145 0.000989 0.000019 0.005332 -0.000189 15 C 0.340650 -0.035642 -0.026569 0.002318 -0.027357 0.000100 16 H -0.057028 -0.003874 0.005473 -0.000168 0.000678 0.000017 17 C -0.047075 0.005011 -0.027357 0.000100 -0.026568 0.002318 18 H 0.002811 -0.000145 0.000678 0.000017 0.005473 -0.000168 19 O -0.050862 0.000563 0.005853 0.000197 -0.001085 -0.000030 20 O 0.000026 -0.000059 -0.001084 -0.000030 0.005852 0.000197 21 C -0.000433 -0.000357 -0.000448 -0.000157 -0.000448 -0.000157 22 H -0.000393 -0.000002 0.000436 -0.000003 0.000436 -0.000003 23 H 0.002878 0.000106 0.001987 0.000419 0.001987 0.000419 7 8 9 10 11 12 1 C 0.006092 0.000119 0.324318 -0.043306 -0.035457 -0.025617 2 H 0.000119 0.000002 -0.035480 0.005142 -0.001911 -0.002447 3 C -0.042523 0.005950 -0.031765 -0.031480 0.005332 -0.004830 4 H 0.005173 -0.000128 0.003128 -0.000074 -0.000189 0.000595 5 C 0.358595 -0.036216 -0.031480 -0.031765 0.000989 0.002185 6 H -0.044144 -0.005898 -0.000074 0.003128 0.000019 -0.000019 7 C 5.078233 0.369029 -0.043306 0.324316 0.001162 0.001584 8 H 0.369029 0.605002 0.005142 -0.035479 -0.000145 -0.000131 9 C -0.043306 0.005142 5.119567 0.350663 0.360642 0.365772 10 C 0.324316 -0.035479 0.350663 5.119568 -0.033265 -0.031501 11 H 0.001162 -0.000145 0.360642 -0.033265 0.608067 -0.037342 12 H 0.001584 -0.000131 0.365772 -0.031501 -0.037342 0.590344 13 H -0.025618 -0.002446 -0.031501 0.365772 0.004491 -0.010915 14 H -0.035456 -0.001911 -0.033265 0.360642 -0.008949 0.004491 15 C -0.047075 0.005011 -0.036239 -0.015262 -0.004650 0.003857 16 H 0.002811 -0.000145 0.000328 0.000281 0.005100 -0.000217 17 C 0.340649 -0.035643 -0.015262 -0.036239 0.001407 0.000212 18 H -0.057028 -0.003873 0.000281 0.000328 -0.000351 0.000020 19 O 0.000026 -0.000059 0.002987 0.000216 0.000057 -0.000063 20 O -0.050860 0.000563 0.000216 0.002987 0.000001 0.000001 21 C -0.000433 -0.000358 -0.000067 -0.000067 -0.000004 0.000002 22 H -0.000393 -0.000002 0.000013 0.000013 0.000000 0.000000 23 H 0.002878 0.000106 -0.000109 -0.000109 -0.000003 0.000002 13 14 15 16 17 18 1 C 0.001584 0.001162 0.340650 -0.057028 -0.047075 0.002811 2 H -0.000131 -0.000145 -0.035642 -0.003874 0.005011 -0.000145 3 C 0.002186 0.000989 -0.026569 0.005473 -0.027357 0.000678 4 H -0.000019 0.000019 0.002318 -0.000168 0.000100 0.000017 5 C -0.004830 0.005332 -0.027357 0.000678 -0.026568 0.005473 6 H 0.000595 -0.000189 0.000100 0.000017 0.002318 -0.000168 7 C -0.025618 -0.035456 -0.047075 0.002811 0.340649 -0.057028 8 H -0.002446 -0.001911 0.005011 -0.000145 -0.035643 -0.003873 9 C -0.031501 -0.033265 -0.036239 0.000328 -0.015262 0.000281 10 C 0.365772 0.360642 -0.015262 0.000281 -0.036239 0.000328 11 H 0.004491 -0.008949 -0.004650 0.005100 0.001407 -0.000351 12 H -0.010915 0.004491 0.003857 -0.000217 0.000212 0.000020 13 H 0.590345 -0.037342 0.000212 0.000020 0.003857 -0.000217 14 H -0.037342 0.608067 0.001407 -0.000351 -0.004650 0.005100 15 C 0.000212 0.001407 4.900738 0.365940 0.324465 -0.032268 16 H 0.000020 -0.000351 0.365940 0.615803 -0.032269 -0.004907 17 C 0.003857 -0.004650 0.324465 -0.032269 4.900736 0.365941 18 H -0.000217 0.005100 -0.032268 -0.004907 0.365941 0.615802 19 O 0.000001 0.000001 0.239124 -0.042977 -0.036113 0.002221 20 O -0.000063 0.000057 -0.036114 0.002221 0.239124 -0.042977 21 C 0.000002 -0.000004 -0.054768 0.006335 -0.054767 0.006336 22 H 0.000000 0.000000 0.003501 0.000139 0.003501 0.000139 23 H 0.000002 -0.000003 0.000782 -0.000474 0.000781 -0.000474 19 20 21 22 23 1 C -0.050862 0.000026 -0.000433 -0.000393 0.002878 2 H 0.000563 -0.000059 -0.000357 -0.000002 0.000106 3 C 0.005853 -0.001084 -0.000448 0.000436 0.001987 4 H 0.000197 -0.000030 -0.000157 -0.000003 0.000419 5 C -0.001085 0.005852 -0.000448 0.000436 0.001987 6 H -0.000030 0.000197 -0.000157 -0.000003 0.000419 7 C 0.000026 -0.050860 -0.000433 -0.000393 0.002878 8 H -0.000059 0.000563 -0.000358 -0.000002 0.000106 9 C 0.002987 0.000216 -0.000067 0.000013 -0.000109 10 C 0.000216 0.002987 -0.000067 0.000013 -0.000109 11 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 12 H -0.000063 0.000001 0.000002 0.000000 0.000002 13 H 0.000001 -0.000063 0.000002 0.000000 0.000002 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 C 0.239124 -0.036114 -0.054768 0.003501 0.000782 16 H -0.042977 0.002221 0.006335 0.000139 -0.000474 17 C -0.036113 0.239124 -0.054767 0.003501 0.000781 18 H 0.002221 -0.042977 0.006336 0.000139 -0.000474 19 O 8.276395 -0.048524 0.254597 -0.033406 -0.049127 20 O -0.048524 8.276392 0.254598 -0.033406 -0.049125 21 C 0.254597 0.254598 4.664984 0.363674 0.353341 22 H -0.033406 -0.033406 0.363674 0.608292 -0.058011 23 H -0.049127 -0.049125 0.353341 -0.058011 0.656814 Mulliken charges: 1 1 C -0.143834 2 H 0.131513 3 C -0.115230 4 H 0.133436 5 C -0.115232 6 H 0.133436 7 C -0.143834 8 H 0.131513 9 C -0.274510 10 C -0.274509 11 H 0.134998 12 H 0.144016 13 H 0.144016 14 H 0.134998 15 C 0.127840 16 H 0.137262 17 C 0.127840 18 H 0.137262 19 O -0.519995 20 O -0.519994 21 C 0.208599 22 H 0.145474 23 H 0.134937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012321 3 C 0.018206 5 C 0.018204 7 C -0.012322 9 C 0.004504 10 C 0.004504 15 C 0.265102 17 C 0.265102 19 O -0.519995 20 O -0.519994 21 C 0.489010 Electronic spatial extent (au): = 1341.4492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7064 Y= 0.0000 Z= 0.1966 Tot= 1.7177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7132 ZZ= -61.9968 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1992 YY= -1.7586 ZZ= 2.9578 XY= 0.0000 XZ= 2.0698 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7801 YYY= -0.0001 ZZZ= -1.9852 XYY= -6.9838 XXY= -0.0002 XXZ= 3.5926 XZZ= 5.4078 YZZ= 0.0001 YYZ= 1.8680 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.7441 YYYY= -449.8658 ZZZZ= -349.8595 XXXY= -0.0002 XXXZ= 5.3194 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= -2.1396 ZZZY= 0.0000 XXYY= -251.3967 XXZZ= -221.3076 YYZZ= -127.8327 XXYZ= 0.0001 YYXZ= -1.2543 ZZXY= -0.0002 N-N= 6.734235641088D+02 E-N=-2.512065976522D+03 KE= 4.958027406941D+02 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 -0.001139851 -0.001541625 -0.004367406 2 1 0.000212881 0.008752652 -0.001313679 3 6 0.000442526 0.003018335 -0.006774423 4 1 0.000525170 0.000149436 0.007337655 5 6 0.000444054 -0.003018442 -0.006774166 6 1 0.000525117 -0.000149891 0.007337433 7 6 -0.001140475 0.001541800 -0.004366968 8 1 0.000212373 -0.008752421 -0.001314267 9 6 -0.008724520 -0.008365512 -0.000683470 10 6 -0.008725118 0.008365922 -0.000682541 11 1 0.001663656 0.000834381 0.002905809 12 1 0.005075988 0.001275122 -0.003089596 13 1 0.005076425 -0.001274910 -0.003090082 14 1 0.001663956 -0.000834640 0.002905836 15 6 0.013405663 -0.006355922 0.003682100 16 1 -0.006648156 0.005531119 0.005124715 17 6 0.013406581 0.006355718 0.003680892 18 1 -0.006647756 -0.005531642 0.005124881 19 8 0.002095406 0.012019990 0.005370181 20 8 0.002094859 -0.012019911 0.005371556 21 6 -0.020027315 0.000000010 -0.023115057 22 1 -0.001550507 0.000000061 0.008277915 23 1 0.007759044 0.000000372 -0.001547317 ------------------------------------------------------------------- Cartesian Forces: Max 0.023115057 RMS 0.006489218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013944959 RMS 0.002958242 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00364 0.00622 0.01207 0.01320 0.01623 Eigenvalues --- 0.01902 0.01917 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04479 0.04520 0.04909 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06870 0.07309 Eigenvalues --- 0.07634 0.07751 0.07844 0.07857 0.08367 Eigenvalues --- 0.08527 0.08782 0.09459 0.10154 0.10228 Eigenvalues --- 0.11381 0.11859 0.12317 0.16000 0.16000 Eigenvalues --- 0.16724 0.18436 0.20528 0.23538 0.24177 Eigenvalues --- 0.25531 0.25753 0.27099 0.27427 0.28075 Eigenvalues --- 0.30088 0.32905 0.32905 0.33014 0.33014 Eigenvalues --- 0.33195 0.33195 0.33381 0.33381 0.33779 Eigenvalues --- 0.33873 0.35849 0.36050 0.36215 0.36215 Eigenvalues --- 0.39017 0.39106 0.50956 RFO step: Lambda=-7.61194239D-03 EMin= 3.63940704D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03204641 RMS(Int)= 0.00079934 Iteration 2 RMS(Cart)= 0.00077162 RMS(Int)= 0.00031597 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09218 -0.00880 0.00000 -0.02612 -0.02612 2.06606 R2 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R3 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R4 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R5 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R6 2.53483 -0.00474 0.00000 -0.01004 -0.01038 2.52445 R7 2.03747 0.00584 0.00000 0.01578 0.01578 2.05326 R8 2.86170 -0.00007 0.00000 -0.00160 -0.00173 2.85997 R9 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R10 2.93754 0.00090 0.00000 0.00464 0.00463 2.94217 R11 2.93523 -0.00281 0.00000 -0.01013 -0.01001 2.92521 R12 2.92251 0.00292 0.00000 0.01427 0.01425 2.93675 R13 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R14 2.08710 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R15 2.08711 -0.00601 0.00000 -0.01770 -0.01770 2.06940 R16 2.08388 -0.00317 0.00000 -0.00929 -0.00929 2.07460 R17 2.09026 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R18 2.94547 -0.00408 0.00000 -0.01631 -0.01613 2.92933 R19 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71338 R20 2.09027 -0.00681 0.00000 -0.02015 -0.02015 2.07011 R21 2.72870 -0.00600 0.00000 -0.01528 -0.01533 2.71337 R22 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R23 2.72092 -0.01394 0.00000 -0.03393 -0.03379 2.68713 R24 2.07545 -0.00358 0.00000 -0.01035 -0.01035 2.06510 R25 2.07704 -0.00306 0.00000 -0.00885 -0.00885 2.06819 A1 1.95859 0.00058 0.00000 0.00291 0.00282 1.96141 A2 1.94969 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A3 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A4 1.87243 0.00144 0.00000 0.01369 0.01370 1.88612 A5 1.90119 -0.00118 0.00000 0.00102 0.00109 1.90228 A6 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A7 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A8 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A9 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A10 2.20504 -0.00452 0.00000 -0.02425 -0.02427 2.18077 A11 2.00109 -0.00010 0.00000 -0.00594 -0.00591 1.99518 A12 2.07706 0.00461 0.00000 0.03019 0.03018 2.10723 A13 1.95859 0.00058 0.00000 0.00292 0.00282 1.96141 A14 1.87242 0.00144 0.00000 0.01369 0.01370 1.88612 A15 1.90120 -0.00118 0.00000 0.00102 0.00109 1.90229 A16 1.94970 -0.00169 0.00000 -0.01087 -0.01085 1.93885 A17 1.92728 -0.00052 0.00000 -0.01256 -0.01264 1.91464 A18 1.85043 0.00147 0.00000 0.00688 0.00677 1.85720 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A21 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A22 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A23 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A24 1.85322 -0.00006 0.00000 0.00516 0.00512 1.85834 A25 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A26 1.90653 0.00021 0.00000 0.00168 0.00173 1.90826 A27 1.92604 -0.00037 0.00000 -0.01058 -0.01062 1.91542 A28 1.92454 0.00121 0.00000 0.01306 0.01300 1.93754 A29 1.93435 0.00067 0.00000 0.00215 0.00204 1.93639 A30 1.85322 -0.00006 0.00000 0.00517 0.00512 1.85834 A31 1.95561 -0.00292 0.00000 -0.03974 -0.04119 1.91442 A32 1.91425 0.00012 0.00000 -0.00346 -0.00357 1.91067 A33 1.94884 0.00294 0.00000 0.03687 0.03676 1.98560 A34 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96311 A35 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A36 1.83189 -0.00147 0.00000 0.00239 0.00215 1.83404 A37 1.91425 0.00012 0.00000 -0.00347 -0.00358 1.91067 A38 1.95560 -0.00292 0.00000 -0.03973 -0.04118 1.91442 A39 1.94885 0.00294 0.00000 0.03686 0.03676 1.98561 A40 1.99416 -0.00023 0.00000 -0.02973 -0.03104 1.96312 A41 1.83189 -0.00147 0.00000 0.00240 0.00215 1.83404 A42 1.81350 0.00193 0.00000 0.04131 0.04210 1.85560 A43 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A44 1.90012 -0.00070 0.00000 -0.01052 -0.01028 1.88984 A45 1.85505 0.00453 0.00000 0.02618 0.02585 1.88090 A46 1.87252 0.00105 0.00000 0.01729 0.01662 1.88913 A47 1.91522 0.00088 0.00000 0.00914 0.00886 1.92408 A48 1.87251 0.00105 0.00000 0.01729 0.01662 1.88913 A49 1.91523 0.00088 0.00000 0.00913 0.00885 1.92408 A50 2.02534 -0.00739 0.00000 -0.07087 -0.07085 1.95448 D1 -0.01232 -0.00022 0.00000 -0.00745 -0.00753 -0.01985 D2 3.12910 -0.00029 0.00000 -0.00532 -0.00539 3.12371 D3 2.13551 -0.00098 0.00000 -0.00979 -0.00983 2.12568 D4 -1.00626 -0.00105 0.00000 -0.00765 -0.00770 -1.01395 D5 -2.15192 0.00089 0.00000 0.00584 0.00587 -2.14605 D6 0.98950 0.00082 0.00000 0.00798 0.00801 0.99751 D7 3.10877 0.00081 0.00000 0.01124 0.01112 3.11989 D8 -1.03596 0.00034 0.00000 -0.00034 -0.00034 -1.03630 D9 0.99520 0.00019 0.00000 0.00083 0.00078 0.99598 D10 0.95546 0.00018 0.00000 0.00517 0.00522 0.96068 D11 3.09392 -0.00029 0.00000 -0.00642 -0.00624 3.08768 D12 -1.15811 -0.00044 0.00000 -0.00524 -0.00511 -1.16323 D13 -1.07409 0.00014 0.00000 -0.00585 -0.00608 -1.08016 D14 1.06437 -0.00033 0.00000 -0.01744 -0.01754 1.04683 D15 3.09553 -0.00048 0.00000 -0.01627 -0.01641 3.07912 D16 0.95244 0.00202 0.00000 0.06751 0.06693 1.01937 D17 -3.09684 -0.00044 0.00000 -0.00524 -0.00513 -3.10197 D18 -1.07378 -0.00043 0.00000 0.01733 0.01755 -1.05623 D19 3.11076 0.00161 0.00000 0.06357 0.06291 -3.10951 D20 -0.93852 -0.00086 0.00000 -0.00919 -0.00915 -0.94766 D21 1.08455 -0.00085 0.00000 0.01339 0.01353 1.09807 D22 -1.16240 0.00346 0.00000 0.08347 0.08293 -1.07947 D23 1.07151 0.00100 0.00000 0.01072 0.01087 1.08237 D24 3.09457 0.00101 0.00000 0.03330 0.03354 3.12811 D25 -3.14140 0.00007 0.00000 -0.00233 -0.00225 3.13953 D26 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14140 -0.00007 0.00000 0.00234 0.00226 -3.13953 D29 -3.12909 0.00028 0.00000 0.00530 0.00538 -3.12371 D30 1.00627 0.00105 0.00000 0.00764 0.00768 1.01395 D31 -0.98949 -0.00082 0.00000 -0.00799 -0.00802 -0.99751 D32 0.01233 0.00022 0.00000 0.00745 0.00752 0.01985 D33 -2.13550 0.00098 0.00000 0.00978 0.00983 -2.12567 D34 2.15193 -0.00089 0.00000 -0.00584 -0.00587 2.14606 D35 -0.95548 -0.00018 0.00000 -0.00517 -0.00522 -0.96070 D36 1.15808 0.00044 0.00000 0.00525 0.00512 1.16321 D37 -3.09394 0.00029 0.00000 0.00642 0.00624 -3.08770 D38 -3.10879 -0.00081 0.00000 -0.01124 -0.01112 -3.11991 D39 -0.99522 -0.00019 0.00000 -0.00083 -0.00078 -0.99600 D40 1.03593 -0.00034 0.00000 0.00034 0.00034 1.03628 D41 1.07407 -0.00014 0.00000 0.00585 0.00608 1.08015 D42 -3.09555 0.00048 0.00000 0.01627 0.01642 -3.07913 D43 -1.06439 0.00033 0.00000 0.01744 0.01754 -1.04685 D44 0.93849 0.00086 0.00000 0.00919 0.00915 0.94764 D45 -3.11079 -0.00161 0.00000 -0.06357 -0.06291 3.10949 D46 -1.08457 0.00085 0.00000 -0.01339 -0.01353 -1.09810 D47 3.09682 0.00044 0.00000 0.00524 0.00513 3.10195 D48 -0.95246 -0.00202 0.00000 -0.06751 -0.06693 -1.01939 D49 1.07375 0.00043 0.00000 -0.01733 -0.01754 1.05621 D50 -1.07153 -0.00100 0.00000 -0.01072 -0.01087 -1.08239 D51 1.16238 -0.00346 0.00000 -0.08348 -0.08293 1.07945 D52 -3.09459 -0.00101 0.00000 -0.03330 -0.03354 -3.12814 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.10270 -0.00001 0.00000 -0.00347 -0.00341 -2.10611 D55 2.13355 -0.00110 0.00000 -0.01924 -0.01922 2.11433 D56 -2.13352 0.00110 0.00000 0.01923 0.01922 -2.11430 D57 2.04696 0.00109 0.00000 0.01576 0.01581 2.06276 D58 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D59 2.10273 0.00001 0.00000 0.00347 0.00341 2.10614 D60 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D61 -2.04692 -0.00109 0.00000 -0.01576 -0.01581 -2.06273 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D63 -2.21230 0.00402 0.00000 0.07970 0.07935 -2.13296 D64 2.09593 0.00271 0.00000 0.04310 0.04297 2.13889 D65 2.21234 -0.00402 0.00000 -0.07970 -0.07935 2.13299 D66 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D67 -1.97493 -0.00132 0.00000 -0.03660 -0.03638 -2.01131 D68 -2.09589 -0.00271 0.00000 -0.04310 -0.04297 -2.13885 D69 1.97498 0.00132 0.00000 0.03659 0.03638 2.01136 D70 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D71 -1.81344 -0.00154 0.00000 -0.03115 -0.03126 -1.84469 D72 2.35861 -0.00077 0.00000 -0.02823 -0.02900 2.32961 D73 0.25932 -0.00073 0.00000 -0.01458 -0.01431 0.24501 D74 1.81340 0.00154 0.00000 0.03115 0.03126 1.84466 D75 -0.25937 0.00073 0.00000 0.01459 0.01432 -0.24505 D76 -2.35865 0.00077 0.00000 0.02824 0.02901 -2.32965 D77 -0.42579 -0.00030 0.00000 0.01730 0.01714 -0.40865 D78 -2.42470 -0.00415 0.00000 -0.02295 -0.02336 -2.44806 D79 1.64399 0.00379 0.00000 0.04782 0.04799 1.69198 D80 0.42581 0.00030 0.00000 -0.01731 -0.01714 0.40867 D81 2.42472 0.00415 0.00000 0.02295 0.02335 2.44808 D82 -1.64396 -0.00379 0.00000 -0.04783 -0.04799 -1.69196 Item Value Threshold Converged? Maximum Force 0.013945 0.000450 NO RMS Force 0.002958 0.000300 NO Maximum Displacement 0.178885 0.001800 NO RMS Displacement 0.032084 0.001200 NO Predicted change in Energy=-4.146844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729517 -1.291111 0.110446 2 1 0 -0.708626 -2.383651 0.145753 3 6 0 -0.621953 -0.667966 1.485432 4 1 0 -0.554332 -1.290397 2.373445 5 6 0 -0.621943 0.667915 1.485453 6 1 0 -0.554313 1.290317 2.373486 7 6 0 -0.729503 1.291106 0.110487 8 1 0 -0.708598 2.383645 0.145828 9 6 0 -2.041674 -0.777016 -0.551351 10 6 0 -2.041672 0.777047 -0.551317 11 1 0 -2.119908 -1.169469 -1.573646 12 1 0 -2.903234 -1.169701 -0.001156 13 1 0 -2.903220 1.169710 -0.001089 14 1 0 -2.119921 1.169547 -1.573593 15 6 0 0.435117 -0.775062 -0.769038 16 1 0 0.349567 -1.193881 -1.777650 17 6 0 0.435116 0.775073 -0.769024 18 1 0 0.349546 1.193911 -1.777627 19 8 0 1.734617 -1.148695 -0.285941 20 8 0 1.734627 1.148698 -0.285952 21 6 0 2.343636 0.000002 0.289890 22 1 0 3.401487 -0.000001 0.015705 23 1 0 2.201676 0.000007 1.375082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093310 0.000000 3 C 1.513429 2.178493 0.000000 4 H 2.269770 2.486287 1.086536 0.000000 5 C 2.395829 3.333822 1.335881 2.151299 0.000000 6 H 3.437414 4.299378 2.151299 2.580714 1.086536 7 C 2.582216 3.674985 2.395830 3.437415 1.513429 8 H 3.674985 4.767296 3.333822 4.299379 2.178493 9 C 1.556928 2.200965 2.485153 3.321171 2.872635 10 C 2.537116 3.500418 2.872631 3.878239 2.485150 11 H 2.187271 2.534223 3.442868 4.247963 3.870139 12 H 2.179963 2.512282 2.768740 3.342250 3.284985 13 H 3.285280 4.179017 3.284962 4.148230 2.768723 14 H 3.289992 4.192030 3.870141 4.907291 3.442867 15 C 1.547957 2.175442 2.492288 3.334633 2.877897 16 H 2.176875 2.496959 3.445018 4.249464 3.880459 17 C 2.529615 3.481738 2.877904 3.888481 2.492293 18 H 3.302201 4.197388 3.880457 4.921400 3.445019 19 O 2.499872 2.771445 2.987019 3.511652 3.462843 20 O 3.490244 4.316636 3.462880 4.273278 2.987047 21 C 3.338180 3.875420 3.266531 3.795332 3.266518 22 H 4.329103 4.753075 4.335244 4.782527 4.335235 23 H 3.443571 3.957642 2.903660 3.202725 2.903637 6 7 8 9 10 6 H 0.000000 7 C 2.269770 0.000000 8 H 2.486288 1.093310 0.000000 9 C 3.878245 2.537115 3.500418 0.000000 10 C 3.321167 1.556928 2.200966 1.554063 0.000000 11 H 4.907290 3.289979 4.192017 1.097829 2.200047 12 H 4.148257 3.285291 4.179030 1.095080 2.198817 13 H 3.342232 2.179961 2.512287 2.198816 1.095080 14 H 4.247958 2.187273 2.534221 2.200047 1.097829 15 C 3.888473 2.529616 3.481737 2.486340 2.931028 16 H 4.921399 3.302214 4.197401 2.719490 3.332638 17 C 3.334639 1.547956 2.175440 2.931016 2.486338 18 H 4.249470 2.176871 2.496961 3.332603 2.719473 19 O 4.273235 3.490225 4.316613 3.803809 4.247265 20 O 3.511682 2.499876 2.771439 4.247265 3.803810 21 C 3.795312 3.338162 3.875390 4.532372 4.532367 22 H 4.782511 4.329090 4.753052 5.527505 5.527503 23 H 3.202684 3.443537 3.957586 4.724503 4.724489 11 12 13 14 15 11 H 0.000000 12 H 1.756794 0.000000 13 H 2.925453 2.339411 0.000000 14 H 2.339016 2.925443 1.756795 0.000000 15 C 2.707601 3.448183 3.939084 3.310141 0.000000 16 H 2.478008 3.706377 4.395834 3.424296 1.095457 17 C 3.310108 3.939080 3.448181 2.707611 1.550135 18 H 3.424234 4.395803 3.706368 2.478002 2.213917 19 O 4.063986 4.646633 5.192848 4.678649 1.435857 20 O 4.678621 5.192864 4.646635 4.063987 2.371276 21 C 4.976310 5.383545 5.383530 4.976319 2.316139 22 H 5.863403 6.412331 6.412319 5.863417 3.164789 23 H 5.360854 5.415011 5.414980 5.360849 2.884217 16 17 18 19 20 16 H 0.000000 17 C 2.213916 0.000000 18 H 2.387792 1.095457 0.000000 19 O 2.036075 2.371277 3.103442 0.000000 20 O 3.103422 1.435856 2.036071 2.297393 0.000000 21 C 3.110690 2.316136 3.110698 1.421968 1.421967 22 H 3.735730 3.164790 3.735747 2.046691 2.046687 23 H 3.846478 2.884207 3.846474 2.072838 2.072839 21 22 23 21 C 0.000000 22 H 1.092806 0.000000 23 H 1.094437 1.813133 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730754 -1.291110 0.103720 2 1 0 -0.710075 -2.383650 0.139148 3 6 0 -0.631365 -0.667968 1.479323 4 1 0 -0.569024 -1.290401 2.367721 5 6 0 -0.631354 0.667913 1.479346 6 1 0 -0.569003 1.290313 2.367766 7 6 0 -0.730738 1.291107 0.103766 8 1 0 -0.710042 2.383645 0.139233 9 6 0 -2.038954 -0.777013 -0.565864 10 6 0 -2.038949 0.777051 -0.565827 11 1 0 -2.111110 -1.169464 -1.588608 12 1 0 -2.903769 -1.169697 -0.020801 13 1 0 -2.903753 1.169714 -0.020730 14 1 0 -2.111120 1.169552 -1.588550 15 6 0 0.439088 -0.775061 -0.768824 16 1 0 0.359535 -1.193878 -1.777928 17 6 0 0.439089 0.775074 -0.768807 18 1 0 0.359516 1.193914 -1.777900 19 8 0 1.735692 -1.148697 -0.278012 20 8 0 1.735705 1.148697 -0.278018 21 6 0 2.341280 -0.000001 0.301432 22 1 0 3.400741 -0.000005 0.033540 23 1 0 2.192870 0.000002 1.385760 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391943 1.1590116 1.0566813 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1478628241 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= 189 RedAO= T EigKep= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 0.003124 0.000000 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585294564 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0093 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 -0.000113994 -0.000416937 0.000885768 2 1 -0.000084487 -0.000380092 -0.000025502 3 6 0.000052262 -0.003884629 -0.001276118 4 1 0.000087084 0.001079452 0.000857559 5 6 0.000052370 0.003884743 -0.001275935 6 1 0.000087039 -0.001079448 0.000857519 7 6 -0.000114173 0.000416961 0.000885845 8 1 -0.000084594 0.000380093 -0.000025445 9 6 -0.000730487 -0.001048958 -0.000625546 10 6 -0.000730505 0.001048973 -0.000625209 11 1 0.000553598 0.000229090 0.000030869 12 1 0.000693122 0.000213402 0.000187330 13 1 0.000693083 -0.000213449 0.000187212 14 1 0.000553768 -0.000229080 0.000030839 15 6 0.005339783 -0.002322967 0.001615437 16 1 -0.001180625 0.000408892 -0.000774795 17 6 0.005340016 0.002323104 0.001614909 18 1 -0.001180541 -0.000409076 -0.000774818 19 8 -0.003075128 0.005433437 0.001061452 20 8 -0.003075505 -0.005433311 0.001061901 21 6 -0.007298475 0.000000002 -0.008429500 22 1 0.002176776 -0.000000161 0.002023167 23 1 0.002039610 -0.000000040 0.002533061 ------------------------------------------------------------------- Cartesian Forces: Max 0.008429500 RMS 0.002241592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005066916 RMS 0.000916468 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.41D-03 DEPred=-4.15D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3729D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01178 0.01315 0.01619 Eigenvalues --- 0.01864 0.01959 0.02901 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04870 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07457 0.07570 0.07730 0.07739 0.08346 Eigenvalues --- 0.08369 0.08823 0.09278 0.09752 0.10088 Eigenvalues --- 0.11664 0.12082 0.12383 0.15459 0.16000 Eigenvalues --- 0.16861 0.18496 0.20625 0.23439 0.24218 Eigenvalues --- 0.25527 0.25746 0.27028 0.27415 0.28052 Eigenvalues --- 0.30104 0.32000 0.32905 0.32975 0.33014 Eigenvalues --- 0.33182 0.33195 0.33359 0.33381 0.33835 Eigenvalues --- 0.34374 0.34772 0.35909 0.36215 0.36248 Eigenvalues --- 0.38991 0.39051 0.51772 RFO step: Lambda=-5.08812727D-04 EMin= 3.65913564D-03 Quartic linear search produced a step of 0.16914. Iteration 1 RMS(Cart)= 0.00719020 RMS(Int)= 0.00008111 Iteration 2 RMS(Cart)= 0.00004977 RMS(Int)= 0.00006293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R2 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R3 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R4 2.92521 -0.00016 -0.00169 0.00066 -0.00102 2.92420 R5 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R6 2.52445 0.00257 -0.00176 0.00619 0.00438 2.52883 R7 2.05326 0.00009 0.00267 -0.00136 0.00131 2.05456 R8 2.85997 -0.00047 -0.00029 -0.00168 -0.00200 2.85797 R9 2.06606 0.00038 -0.00442 0.00407 -0.00035 2.06571 R10 2.94217 -0.00008 0.00078 -0.00105 -0.00027 2.94190 R11 2.92521 -0.00016 -0.00169 0.00066 -0.00101 2.92420 R12 2.93675 0.00115 0.00241 0.00265 0.00506 2.94182 R13 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R14 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R15 2.06940 -0.00053 -0.00299 -0.00001 -0.00300 2.06640 R16 2.07460 -0.00015 -0.00157 0.00045 -0.00112 2.07348 R17 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R18 2.92933 0.00012 -0.00273 0.00526 0.00253 2.93186 R19 2.71338 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R20 2.07011 0.00065 -0.00341 0.00440 0.00099 2.07111 R21 2.71337 -0.00507 -0.00259 -0.01318 -0.01578 2.69759 R22 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R23 2.68713 -0.00398 -0.00572 -0.00941 -0.01508 2.67205 R24 2.06510 0.00160 -0.00175 0.00659 0.00484 2.06994 R25 2.06819 0.00225 -0.00150 0.00870 0.00720 2.07539 A1 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A2 1.93885 0.00019 -0.00183 0.00175 -0.00008 1.93876 A3 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A4 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A5 1.90228 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A6 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A7 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A8 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A9 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A10 2.18077 -0.00140 -0.00410 -0.00871 -0.01282 2.16795 A11 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A12 2.10723 0.00143 0.00510 0.00592 0.01102 2.11826 A13 1.96141 -0.00001 0.00048 0.00272 0.00318 1.96459 A14 1.88612 0.00029 0.00232 0.00020 0.00250 1.88862 A15 1.90229 -0.00003 0.00018 -0.00154 -0.00134 1.90095 A16 1.93885 0.00019 -0.00184 0.00175 -0.00008 1.93876 A17 1.91464 0.00035 -0.00214 0.00408 0.00193 1.91657 A18 1.85720 -0.00085 0.00114 -0.00791 -0.00679 1.85041 A19 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A20 1.91542 -0.00019 -0.00180 -0.00203 -0.00384 1.91158 A21 1.90826 -0.00025 0.00029 -0.00370 -0.00339 1.90487 A22 1.93639 -0.00003 0.00034 -0.00149 -0.00116 1.93522 A23 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A24 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A25 1.90730 0.00017 -0.00183 0.00313 0.00129 1.90859 A26 1.90826 -0.00025 0.00029 -0.00369 -0.00339 1.90487 A27 1.91542 -0.00019 -0.00180 -0.00204 -0.00384 1.91158 A28 1.93754 -0.00001 0.00220 -0.00102 0.00117 1.93871 A29 1.93639 -0.00003 0.00034 -0.00149 -0.00117 1.93522 A30 1.85834 0.00031 0.00087 0.00500 0.00585 1.86420 A31 1.91442 -0.00036 -0.00697 0.00027 -0.00698 1.90745 A32 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A33 1.98560 0.00004 0.00622 -0.00610 0.00011 1.98571 A34 1.96311 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A35 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A36 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A37 1.91067 0.00037 -0.00060 0.00247 0.00185 1.91252 A38 1.91442 -0.00036 -0.00697 0.00027 -0.00697 1.90744 A39 1.98561 0.00004 0.00622 -0.00611 0.00010 1.98571 A40 1.96312 -0.00019 -0.00525 -0.00184 -0.00733 1.95578 A41 1.83404 -0.00064 0.00036 -0.00260 -0.00229 1.83175 A42 1.85560 0.00078 0.00712 0.00761 0.01488 1.87048 A43 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 A44 1.88984 0.00050 -0.00174 0.00340 0.00171 1.89155 A45 1.88090 0.00036 0.00437 -0.00001 0.00428 1.88518 A46 1.88913 0.00061 0.00281 0.00615 0.00877 1.89791 A47 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A48 1.88913 0.00061 0.00281 0.00615 0.00877 1.89790 A49 1.92408 0.00046 0.00150 0.00396 0.00537 1.92945 A50 1.95448 -0.00240 -0.01198 -0.01947 -0.03143 1.92305 D1 -0.01985 -0.00001 -0.00127 0.00289 0.00160 -0.01825 D2 3.12371 -0.00002 -0.00091 0.00189 0.00096 3.12466 D3 2.12568 0.00044 -0.00166 0.00703 0.00536 2.13104 D4 -1.01395 0.00042 -0.00130 0.00602 0.00472 -1.00923 D5 -2.14605 -0.00042 0.00099 -0.00301 -0.00201 -2.14806 D6 0.99751 -0.00044 0.00135 -0.00401 -0.00265 0.99485 D7 3.11989 0.00004 0.00188 -0.00091 0.00094 3.12083 D8 -1.03630 -0.00001 -0.00006 -0.00205 -0.00211 -1.03841 D9 0.99598 0.00011 0.00013 0.00069 0.00081 0.99680 D10 0.96068 -0.00027 0.00088 -0.00560 -0.00471 0.95597 D11 3.08768 -0.00032 -0.00106 -0.00673 -0.00776 3.07992 D12 -1.16323 -0.00021 -0.00087 -0.00399 -0.00483 -1.16806 D13 -1.08016 0.00006 -0.00103 0.00017 -0.00090 -1.08106 D14 1.04683 0.00000 -0.00297 -0.00096 -0.00395 1.04289 D15 3.07912 0.00012 -0.00278 0.00178 -0.00102 3.07809 D16 1.01937 0.00024 0.01132 -0.00040 0.01081 1.03018 D17 -3.10197 0.00000 -0.00087 -0.00088 -0.00172 -3.10369 D18 -1.05623 -0.00053 0.00297 -0.00629 -0.00329 -1.05952 D19 -3.10951 0.00043 0.01064 0.00462 0.01514 -3.09437 D20 -0.94766 0.00020 -0.00155 0.00414 0.00261 -0.94506 D21 1.09807 -0.00033 0.00229 -0.00126 0.00104 1.09911 D22 -1.07947 0.00031 0.01403 -0.00010 0.01383 -1.06564 D23 1.08237 0.00008 0.00184 -0.00058 0.00129 1.08367 D24 3.12811 -0.00045 0.00567 -0.00598 -0.00027 3.12784 D25 3.13953 0.00002 -0.00038 0.00107 0.00070 3.14023 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.13953 -0.00002 0.00038 -0.00107 -0.00070 -3.14023 D29 -3.12371 0.00002 0.00091 -0.00188 -0.00095 -3.12466 D30 1.01395 -0.00042 0.00130 -0.00602 -0.00471 1.00924 D31 -0.99751 0.00044 -0.00136 0.00401 0.00266 -0.99485 D32 0.01985 0.00001 0.00127 -0.00289 -0.00160 0.01825 D33 -2.12567 -0.00044 0.00166 -0.00703 -0.00536 -2.13104 D34 2.14606 0.00042 -0.00099 0.00301 0.00201 2.14807 D35 -0.96070 0.00027 -0.00088 0.00560 0.00471 -0.95598 D36 1.16321 0.00021 0.00087 0.00399 0.00484 1.16804 D37 -3.08770 0.00032 0.00106 0.00673 0.00776 -3.07994 D38 -3.11991 -0.00004 -0.00188 0.00092 -0.00093 -3.12084 D39 -0.99600 -0.00011 -0.00013 -0.00069 -0.00081 -0.99681 D40 1.03628 0.00001 0.00006 0.00205 0.00212 1.03839 D41 1.08015 -0.00006 0.00103 -0.00017 0.00090 1.08105 D42 -3.07913 -0.00012 0.00278 -0.00177 0.00103 -3.07811 D43 -1.04685 0.00000 0.00297 0.00097 0.00395 -1.04290 D44 0.94764 -0.00020 0.00155 -0.00413 -0.00260 0.94504 D45 3.10949 -0.00043 -0.01064 -0.00462 -0.01513 3.09435 D46 -1.09810 0.00033 -0.00229 0.00127 -0.00103 -1.09913 D47 3.10195 0.00000 0.00087 0.00089 0.00173 3.10368 D48 -1.01939 -0.00024 -0.01132 0.00041 -0.01081 -1.03020 D49 1.05621 0.00053 -0.00297 0.00629 0.00330 1.05951 D50 -1.08239 -0.00008 -0.00184 0.00059 -0.00128 -1.08368 D51 1.07945 -0.00031 -0.01403 0.00011 -0.01382 1.06563 D52 -3.12814 0.00045 -0.00567 0.00599 0.00028 -3.12785 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.10611 0.00021 -0.00058 0.00319 0.00263 -2.10348 D55 2.11433 -0.00015 -0.00325 -0.00144 -0.00469 2.10964 D56 -2.11430 0.00015 0.00325 0.00143 0.00468 -2.10962 D57 2.06276 0.00036 0.00267 0.00463 0.00731 2.07007 D58 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D59 2.10614 -0.00021 0.00058 -0.00320 -0.00264 2.10350 D60 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D61 -2.06273 -0.00036 -0.00267 -0.00464 -0.00732 -2.07005 D62 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D63 -2.13296 0.00033 0.01342 -0.00086 0.01249 -2.12046 D64 2.13889 -0.00013 0.00727 -0.00748 -0.00023 2.13866 D65 2.13299 -0.00033 -0.01342 0.00084 -0.01251 2.12049 D66 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D67 -2.01131 -0.00046 -0.00615 -0.00663 -0.01273 -2.02405 D68 -2.13885 0.00013 -0.00727 0.00746 0.00022 -2.13864 D69 2.01136 0.00046 0.00615 0.00661 0.01272 2.02408 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D71 -1.84469 -0.00018 -0.00529 0.00020 -0.00509 -1.84979 D72 2.32961 -0.00029 -0.00491 -0.00167 -0.00673 2.32288 D73 0.24501 -0.00013 -0.00242 -0.00190 -0.00427 0.24074 D74 1.84466 0.00018 0.00529 -0.00019 0.00510 1.84976 D75 -0.24505 0.00013 0.00242 0.00192 0.00428 -0.24076 D76 -2.32965 0.00029 0.00491 0.00169 0.00674 -2.32291 D77 -0.40865 0.00004 0.00290 0.00300 0.00589 -0.40277 D78 -2.44806 -0.00119 -0.00395 -0.00746 -0.01153 -2.45959 D79 1.69198 0.00109 0.00812 0.01014 0.01832 1.71030 D80 0.40867 -0.00004 -0.00290 -0.00301 -0.00589 0.40278 D81 2.44808 0.00119 0.00395 0.00745 0.01152 2.45960 D82 -1.69196 -0.00109 -0.00812 -0.01015 -0.01833 -1.71029 Item Value Threshold Converged? Maximum Force 0.005067 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029427 0.001800 NO RMS Displacement 0.007203 0.001200 NO Predicted change in Energy=-3.565398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729152 -1.294303 0.113765 2 1 0 -0.709364 -2.386724 0.147643 3 6 0 -0.621725 -0.669122 1.486674 4 1 0 -0.552814 -1.280478 2.383090 5 6 0 -0.621719 0.669076 1.486695 6 1 0 -0.552803 1.280403 2.383130 7 6 0 -0.729142 1.294300 0.113805 8 1 0 -0.709345 2.386721 0.147717 9 6 0 -2.036994 -0.778357 -0.554768 10 6 0 -2.036991 0.778386 -0.554737 11 1 0 -2.104895 -1.169407 -1.577703 12 1 0 -2.898439 -1.171666 -0.008012 13 1 0 -2.898430 1.171674 -0.007955 14 1 0 -2.104903 1.169477 -1.577656 15 6 0 0.433465 -0.775730 -0.765958 16 1 0 0.333995 -1.187312 -1.776840 17 6 0 0.433465 0.775746 -0.765941 18 1 0 0.333983 1.187350 -1.776812 19 8 0 1.726556 -1.144032 -0.286337 20 8 0 1.726565 1.144035 -0.286333 21 6 0 2.334363 -0.000001 0.280343 22 1 0 3.397825 -0.000004 0.017895 23 1 0 2.213470 -0.000005 1.371917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093126 0.000000 3 C 1.512373 2.179643 0.000000 4 H 2.276208 2.499103 1.087228 0.000000 5 C 2.398194 3.337463 1.338198 2.146866 0.000000 6 H 3.436601 4.297643 2.146866 2.560881 1.087228 7 C 2.588603 3.681233 2.398194 3.436601 1.512373 8 H 3.681233 4.773445 3.337463 4.297644 2.179643 9 C 1.556787 2.200643 2.486444 3.329553 2.875002 10 C 2.540349 3.503406 2.874999 3.882335 2.486441 11 H 2.183880 2.531045 3.441001 4.255488 3.869156 12 H 2.176161 2.508515 2.769489 3.351294 3.287239 13 H 3.286582 4.180720 3.287223 4.151152 2.769476 14 H 3.289955 4.191748 3.869158 4.909049 3.441000 15 C 1.547420 2.176241 2.489807 3.338266 2.876686 16 H 2.171662 2.496162 3.439833 4.254425 3.874303 17 C 2.531928 3.484525 2.876690 3.888084 2.489811 18 H 3.295928 4.191194 3.874301 4.917456 3.439834 19 O 2.492623 2.768814 2.980526 3.512832 3.456212 20 O 3.483693 4.311420 3.456235 4.266105 2.980545 21 C 3.329879 3.870185 3.262118 3.794332 3.262111 22 H 4.326239 4.752080 4.331491 4.779258 4.331486 23 H 3.452127 3.967144 2.915341 3.211605 2.915328 6 7 8 9 10 6 H 0.000000 7 C 2.276208 0.000000 8 H 2.499103 1.093126 0.000000 9 C 3.882339 2.540349 3.503406 0.000000 10 C 3.329549 1.556787 2.200643 1.556743 0.000000 11 H 4.909049 3.289946 4.191739 1.097236 2.201128 12 H 4.151170 3.286590 4.180730 1.093491 2.200841 13 H 3.351280 2.176160 2.508519 2.200840 1.093491 14 H 4.255484 2.183881 2.531043 2.201128 1.097236 15 C 3.888079 2.531929 3.484524 2.479470 2.926268 16 H 4.917457 3.295937 4.191203 2.698572 3.313469 17 C 3.338270 1.547420 2.176241 2.926260 2.479470 18 H 4.254429 2.171660 2.496164 3.313446 2.698562 19 O 4.266078 3.483681 4.311407 3.790789 4.234621 20 O 3.512855 2.492627 2.768813 4.234622 3.790791 21 C 3.794322 3.329868 3.870167 4.517965 4.517963 22 H 4.779251 4.326232 4.752068 5.520057 5.520057 23 H 3.211582 3.452106 3.967111 4.731214 4.731206 11 12 13 14 15 11 H 0.000000 12 H 1.758877 0.000000 13 H 2.928219 2.343340 0.000000 14 H 2.338883 2.928212 1.758877 0.000000 15 C 2.693916 3.439888 3.932998 3.299393 0.000000 16 H 2.447072 3.684784 4.375196 3.397403 1.095982 17 C 3.299371 3.932996 3.439887 2.693923 1.551476 18 H 3.397363 4.375176 3.684778 2.447069 2.210296 19 O 4.043302 4.633445 5.179815 4.658316 1.427504 20 O 4.658297 5.179826 4.633447 4.043304 2.363820 21 C 4.952460 5.370118 5.370108 4.952466 2.304325 22 H 5.847509 6.404405 6.404399 5.847519 3.162848 23 H 5.358734 5.422971 5.422951 5.358732 2.888023 16 17 18 19 20 16 H 0.000000 17 C 2.210296 0.000000 18 H 2.374662 1.095982 0.000000 19 O 2.040269 2.363821 3.097760 0.000000 20 O 3.097747 1.427504 2.040267 2.288066 0.000000 21 C 3.105347 2.304324 3.105353 1.413988 1.413987 22 H 3.744039 3.162849 3.744050 2.048046 2.048045 23 H 3.854451 2.888016 3.854449 2.072604 2.072606 21 22 23 21 C 0.000000 22 H 1.095367 0.000000 23 H 1.098248 1.798909 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728912 -1.294302 0.107162 2 1 0 -0.709327 -2.386724 0.141162 3 6 0 -0.629705 -0.669116 1.480687 4 1 0 -0.566161 -1.280467 2.377502 5 6 0 -0.629699 0.669083 1.480701 6 1 0 -0.566150 1.280414 2.377530 7 6 0 -0.728903 1.294300 0.107190 8 1 0 -0.709309 2.386721 0.141215 9 6 0 -2.032729 -0.778360 -0.569190 10 6 0 -2.032727 0.778383 -0.569166 11 1 0 -2.094506 -1.169414 -1.592512 12 1 0 -2.897432 -1.171666 -0.027599 13 1 0 -2.897423 1.171674 -0.027552 14 1 0 -2.094514 1.169469 -1.592474 15 6 0 0.438949 -0.775734 -0.765588 16 1 0 0.345533 -1.187320 -1.777046 17 6 0 0.438950 0.775742 -0.765578 18 1 0 0.345520 1.187342 -1.777029 19 8 0 1.729147 -1.144033 -0.278235 20 8 0 1.729156 1.144033 -0.278241 21 6 0 2.333551 0.000000 0.292069 22 1 0 3.398565 -0.000004 0.035990 23 1 0 2.206126 0.000001 1.382899 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0387991 1.1642241 1.0614587 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.1337333608 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000138 -0.000001 Ang= 0.02 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585670340 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000287257 0.000624177 0.000754542 2 1 0.000008625 -0.000486018 0.000036140 3 6 -0.000161236 -0.001030145 -0.000225998 4 1 0.000027273 0.000409677 -0.000182556 5 6 -0.000160946 0.001030124 -0.000226012 6 1 0.000027294 -0.000409681 -0.000182568 7 6 -0.000287349 -0.000624140 0.000754540 8 1 0.000008587 0.000486008 0.000036159 9 6 0.000020269 0.000312584 -0.000024882 10 6 0.000020317 -0.000312586 -0.000024880 11 1 -0.000016217 0.000056636 -0.000164568 12 1 -0.000461744 0.000083713 0.000175201 13 1 -0.000461803 -0.000083685 0.000175146 14 1 -0.000016180 -0.000056618 -0.000164615 15 6 0.001284758 -0.001192721 0.000418526 16 1 0.000100877 -0.000153567 -0.000575703 17 6 0.001284748 0.001192591 0.000418317 18 1 0.000100927 0.000153540 -0.000575767 19 8 -0.001058568 0.001004478 -0.000148561 20 8 -0.001058691 -0.001004340 -0.000148133 21 6 0.000270930 -0.000000117 -0.000764410 22 1 0.000711219 0.000000002 -0.000119095 23 1 0.000104167 0.000000088 0.000759176 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284758 RMS 0.000528786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000845742 RMS 0.000256565 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.76D-04 DEPred=-3.57D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 8.4853D-01 2.5715D-01 Trust test= 1.05D+00 RLast= 8.57D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01272 0.01620 Eigenvalues --- 0.01843 0.01963 0.02914 0.03162 0.03711 Eigenvalues --- 0.04253 0.04478 0.04622 0.04842 0.04889 Eigenvalues --- 0.04941 0.05011 0.05488 0.06542 0.06947 Eigenvalues --- 0.07467 0.07569 0.07740 0.07809 0.08309 Eigenvalues --- 0.08389 0.08821 0.09070 0.09870 0.10130 Eigenvalues --- 0.11744 0.12150 0.12377 0.14940 0.16000 Eigenvalues --- 0.16846 0.18518 0.20518 0.23413 0.24226 Eigenvalues --- 0.25537 0.25599 0.27294 0.27657 0.28067 Eigenvalues --- 0.30092 0.32586 0.32905 0.33014 0.33094 Eigenvalues --- 0.33181 0.33195 0.33357 0.33381 0.33835 Eigenvalues --- 0.34083 0.35495 0.35902 0.36215 0.36487 Eigenvalues --- 0.37868 0.39061 0.51517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.24340756D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07022 -0.07022 Iteration 1 RMS(Cart)= 0.00577119 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00002845 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R2 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R3 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94354 R4 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R5 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R6 2.52883 0.00035 0.00031 0.00052 0.00082 2.52965 R7 2.05456 -0.00038 0.00009 -0.00093 -0.00084 2.05373 R8 2.85797 -0.00049 -0.00014 -0.00170 -0.00184 2.85613 R9 2.06571 0.00049 -0.00002 0.00127 0.00124 2.06695 R10 2.94190 0.00045 -0.00002 0.00166 0.00164 2.94355 R11 2.92420 0.00085 -0.00007 0.00329 0.00322 2.92742 R12 2.94182 -0.00027 0.00036 -0.00129 -0.00093 2.94089 R13 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R14 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R15 2.06640 0.00042 -0.00021 0.00114 0.00093 2.06733 R16 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R17 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R18 2.93186 0.00063 0.00018 0.00268 0.00285 2.93472 R19 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R20 2.07111 0.00058 0.00007 0.00162 0.00169 2.07280 R21 2.69759 -0.00071 -0.00111 -0.00206 -0.00317 2.69442 R22 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R23 2.67205 -0.00006 -0.00106 -0.00050 -0.00155 2.67049 R24 2.06994 0.00072 0.00034 0.00211 0.00245 2.07239 R25 2.07539 0.00074 0.00051 0.00221 0.00272 2.07810 A1 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A2 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A3 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A4 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A5 1.90095 0.00010 -0.00009 0.00045 0.00036 1.90130 A6 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A7 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A8 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A9 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A10 2.16795 -0.00028 -0.00090 -0.00194 -0.00284 2.16511 A11 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A12 2.11826 0.00021 0.00077 0.00184 0.00262 2.12088 A13 1.96459 0.00001 0.00022 -0.00035 -0.00013 1.96446 A14 1.88862 -0.00017 0.00018 -0.00061 -0.00044 1.88819 A15 1.90095 0.00010 -0.00009 0.00045 0.00035 1.90130 A16 1.93876 0.00006 -0.00001 -0.00020 -0.00020 1.93857 A17 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A18 1.85041 0.00011 -0.00048 0.00114 0.00066 1.85106 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A21 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A22 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A23 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A24 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A25 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A26 1.90487 0.00016 -0.00024 0.00208 0.00184 1.90671 A27 1.91158 0.00000 -0.00027 0.00042 0.00015 1.91173 A28 1.93871 -0.00022 0.00008 -0.00196 -0.00188 1.93684 A29 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A30 1.86420 0.00004 0.00041 0.00052 0.00093 1.86512 A31 1.90745 0.00001 -0.00049 0.00027 -0.00023 1.90722 A32 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A33 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A34 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A35 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A36 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A37 1.91252 -0.00016 0.00013 -0.00095 -0.00082 1.91170 A38 1.90744 0.00001 -0.00049 0.00027 -0.00023 1.90722 A39 1.98571 0.00045 0.00001 0.00327 0.00328 1.98899 A40 1.95578 0.00007 -0.00051 -0.00088 -0.00139 1.95439 A41 1.83175 -0.00026 -0.00016 -0.00083 -0.00100 1.83074 A42 1.87048 -0.00010 0.00104 -0.00090 0.00014 1.87062 A43 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A44 1.89155 0.00064 0.00012 0.00447 0.00456 1.89611 A45 1.88518 -0.00064 0.00030 -0.00122 -0.00095 1.88423 A46 1.89791 0.00027 0.00062 0.00143 0.00204 1.89995 A47 1.92945 0.00011 0.00038 0.00007 0.00046 1.92990 A48 1.89790 0.00027 0.00062 0.00143 0.00204 1.89995 A49 1.92945 0.00011 0.00038 0.00007 0.00045 1.92990 A50 1.92305 -0.00013 -0.00221 -0.00172 -0.00393 1.91913 D1 -0.01825 0.00002 0.00011 0.00186 0.00197 -0.01628 D2 3.12466 0.00003 0.00007 0.00049 0.00056 3.12522 D3 2.13104 -0.00002 0.00038 0.00094 0.00132 2.13236 D4 -1.00923 -0.00001 0.00033 -0.00042 -0.00009 -1.00933 D5 -2.14806 0.00007 -0.00014 0.00219 0.00205 -2.14601 D6 0.99485 0.00008 -0.00019 0.00082 0.00063 0.99548 D7 3.12083 -0.00008 0.00007 -0.00069 -0.00063 3.12020 D8 -1.03841 -0.00008 -0.00015 -0.00162 -0.00177 -1.04017 D9 0.99680 0.00006 0.00006 0.00043 0.00049 0.99729 D10 0.95597 -0.00001 -0.00033 0.00030 -0.00003 0.95594 D11 3.07992 -0.00001 -0.00054 -0.00062 -0.00117 3.07875 D12 -1.16806 0.00013 -0.00034 0.00142 0.00108 -1.16697 D13 -1.08106 -0.00010 -0.00006 -0.00051 -0.00057 -1.08163 D14 1.04289 -0.00010 -0.00028 -0.00143 -0.00171 1.04118 D15 3.07809 0.00004 -0.00007 0.00062 0.00055 3.07864 D16 1.03018 0.00005 0.00076 0.00168 0.00244 1.03262 D17 -3.10369 0.00004 -0.00012 0.00015 0.00003 -3.10366 D18 -1.05952 -0.00012 -0.00023 0.00050 0.00026 -1.05926 D19 -3.09437 0.00007 0.00106 0.00133 0.00239 -3.09198 D20 -0.94506 0.00005 0.00018 -0.00021 -0.00002 -0.94508 D21 1.09911 -0.00010 0.00007 0.00015 0.00021 1.09933 D22 -1.06564 -0.00003 0.00097 0.00143 0.00240 -1.06324 D23 1.08367 -0.00004 0.00009 -0.00011 -0.00001 1.08365 D24 3.12784 -0.00020 -0.00002 0.00025 0.00022 3.12806 D25 3.14023 -0.00001 0.00005 0.00141 0.00146 -3.14150 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -3.14023 0.00001 -0.00005 -0.00141 -0.00146 3.14150 D29 -3.12466 -0.00003 -0.00007 -0.00049 -0.00056 -3.12522 D30 1.00924 0.00001 -0.00033 0.00042 0.00009 1.00933 D31 -0.99485 -0.00008 0.00019 -0.00083 -0.00064 -0.99549 D32 0.01825 -0.00002 -0.00011 -0.00186 -0.00197 0.01628 D33 -2.13104 0.00002 -0.00038 -0.00094 -0.00132 -2.13236 D34 2.14807 -0.00007 0.00014 -0.00219 -0.00205 2.14601 D35 -0.95598 0.00001 0.00033 -0.00029 0.00004 -0.95595 D36 1.16804 -0.00013 0.00034 -0.00142 -0.00108 1.16697 D37 -3.07994 0.00001 0.00055 0.00063 0.00118 -3.07876 D38 -3.12084 0.00008 -0.00007 0.00070 0.00063 -3.12021 D39 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99730 D40 1.03839 0.00008 0.00015 0.00162 0.00177 1.04016 D41 1.08105 0.00010 0.00006 0.00051 0.00057 1.08163 D42 -3.07811 -0.00004 0.00007 -0.00061 -0.00054 -3.07865 D43 -1.04290 0.00010 0.00028 0.00143 0.00171 -1.04119 D44 0.94504 -0.00005 -0.00018 0.00021 0.00003 0.94507 D45 3.09435 -0.00007 -0.00106 -0.00132 -0.00238 3.09197 D46 -1.09913 0.00010 -0.00007 -0.00014 -0.00021 -1.09934 D47 3.10368 -0.00004 0.00012 -0.00014 -0.00003 3.10366 D48 -1.03020 -0.00005 -0.00076 -0.00168 -0.00243 -1.03263 D49 1.05951 0.00012 0.00023 -0.00050 -0.00026 1.05925 D50 -1.08368 0.00004 -0.00009 0.00011 0.00002 -1.08366 D51 1.06563 0.00003 -0.00097 -0.00142 -0.00239 1.06324 D52 -3.12785 0.00020 0.00002 -0.00024 -0.00022 -3.12807 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D54 -2.10348 -0.00009 0.00018 -0.00133 -0.00115 -2.10463 D55 2.10964 0.00002 -0.00033 -0.00010 -0.00043 2.10921 D56 -2.10962 -0.00002 0.00033 0.00010 0.00042 -2.10920 D57 2.07007 -0.00011 0.00051 -0.00123 -0.00072 2.06935 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 2.10350 0.00009 -0.00019 0.00133 0.00114 2.10464 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D61 -2.07005 0.00011 -0.00051 0.00123 0.00071 -2.06934 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D63 -2.12046 0.00005 0.00088 0.00089 0.00177 -2.11869 D64 2.13866 0.00029 -0.00002 0.00288 0.00287 2.14153 D65 2.12049 -0.00005 -0.00088 -0.00090 -0.00178 2.11871 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -2.02405 0.00024 -0.00089 0.00199 0.00109 -2.02295 D68 -2.13864 -0.00029 0.00002 -0.00289 -0.00288 -2.14152 D69 2.02408 -0.00024 0.00089 -0.00199 -0.00110 2.02297 D70 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D71 -1.84979 0.00005 -0.00036 -0.00747 -0.00783 -1.85762 D72 2.32288 -0.00017 -0.00047 -0.00922 -0.00970 2.31318 D73 0.24074 -0.00007 -0.00030 -0.00735 -0.00766 0.23307 D74 1.84976 -0.00005 0.00036 0.00748 0.00784 1.85760 D75 -0.24076 0.00007 0.00030 0.00736 0.00767 -0.23309 D76 -2.32291 0.00017 0.00047 0.00923 0.00971 -2.31320 D77 -0.40277 0.00028 0.00041 0.01303 0.01344 -0.38933 D78 -2.45959 0.00016 -0.00081 0.01123 0.01041 -2.44917 D79 1.71030 0.00008 0.00129 0.01239 0.01367 1.72397 D80 0.40278 -0.00028 -0.00041 -0.01303 -0.01344 0.38934 D81 2.45960 -0.00016 0.00081 -0.01123 -0.01042 2.44918 D82 -1.71029 -0.00008 -0.00129 -0.01239 -0.01368 -1.72396 Item Value Threshold Converged? Maximum Force 0.000846 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.045433 0.001800 NO RMS Displacement 0.005770 0.001200 NO Predicted change in Energy=-3.114084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731614 -1.294432 0.115880 2 1 0 -0.712434 -2.387506 0.150271 3 6 0 -0.627993 -0.669339 1.488049 4 1 0 -0.560103 -1.277886 2.385915 5 6 0 -0.627987 0.669295 1.488069 6 1 0 -0.560094 1.277814 2.385954 7 6 0 -0.731606 1.294431 0.115920 8 1 0 -0.712420 2.387503 0.150344 9 6 0 -2.038582 -0.778112 -0.556087 10 6 0 -2.038580 0.778139 -0.556060 11 1 0 -2.103674 -1.168154 -1.579729 12 1 0 -2.902946 -1.169680 -0.011706 13 1 0 -2.902938 1.169690 -0.011658 14 1 0 -2.103677 1.168218 -1.579687 15 6 0 0.435007 -0.776484 -0.761904 16 1 0 0.336348 -1.186985 -1.774274 17 6 0 0.435008 0.776502 -0.761885 18 1 0 0.336341 1.187029 -1.774243 19 8 0 1.727003 -1.142971 -0.282929 20 8 0 1.727010 1.142975 -0.282914 21 6 0 2.342749 -0.000003 0.275206 22 1 0 3.404643 -0.000004 0.001248 23 1 0 2.237512 -0.000011 1.369844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093783 0.000000 3 C 1.511398 2.179192 0.000000 4 H 2.276564 2.500513 1.086785 0.000000 5 C 2.397887 3.337793 1.338634 2.145285 0.000000 6 H 3.434982 4.296051 2.145285 2.555700 1.086785 7 C 2.588863 3.682147 2.397887 3.434982 1.511398 8 H 3.682147 4.775009 3.337794 4.296051 2.179192 9 C 1.557657 2.201763 2.485978 3.330323 2.874603 10 C 2.540711 3.504122 2.874600 3.881796 2.485977 11 H 2.184854 2.532838 3.440598 4.256875 3.868496 12 H 2.178652 2.511509 2.770382 3.353984 3.287338 13 H 3.286764 4.180690 3.287328 4.150646 2.770376 14 H 3.289704 4.191836 3.868497 4.908365 3.440598 15 C 1.549122 2.178090 2.490730 3.339223 2.877953 16 H 2.173653 2.499013 3.441026 4.256649 3.875384 17 C 2.533821 3.487062 2.877956 3.888368 2.490732 18 H 3.297081 4.192969 3.875383 4.917961 3.441026 19 O 2.495352 2.772613 2.984408 3.517354 3.459294 20 O 3.484942 4.313100 3.459310 4.267798 2.984420 21 C 3.339556 3.879423 3.277850 3.809807 3.277845 22 H 4.335586 4.761586 4.349797 4.799878 4.349793 23 H 3.473278 3.986186 2.945011 3.239138 2.945001 6 7 8 9 10 6 H 0.000000 7 C 2.276565 0.000000 8 H 2.500513 1.093783 0.000000 9 C 3.881799 2.540711 3.504122 0.000000 10 C 3.330321 1.557657 2.201763 1.556251 0.000000 11 H 4.908365 3.289700 4.191831 1.097366 2.200044 12 H 4.150657 3.286769 4.180696 1.093984 2.199420 13 H 3.353976 2.178651 2.511511 2.199419 1.093984 14 H 4.256873 2.184856 2.532837 2.200044 1.097366 15 C 3.888364 2.533820 3.487061 2.482137 2.928797 16 H 4.917961 3.297087 4.192974 2.700268 3.314519 17 C 3.339226 1.549122 2.178090 2.928793 2.482137 18 H 4.256651 2.173652 2.499014 3.314505 2.700261 19 O 4.267780 3.484934 4.313091 3.793069 4.236139 20 O 3.517368 2.495355 2.772612 4.236140 3.793070 21 C 3.809799 3.339549 3.879411 4.526872 4.526870 22 H 4.799872 4.335581 4.761577 5.526733 5.526732 23 H 3.239122 3.473264 3.986163 4.753907 4.753902 11 12 13 14 15 11 H 0.000000 12 H 1.759981 0.000000 13 H 2.926292 2.339370 0.000000 14 H 2.336373 2.926288 1.759981 0.000000 15 C 2.695764 3.443737 3.936031 3.300841 0.000000 16 H 2.447838 3.687813 4.376494 3.396847 1.096876 17 C 3.300828 3.936030 3.443737 2.695768 1.552986 18 H 3.396822 4.376482 3.687809 2.447835 2.211323 19 O 4.044306 4.637963 5.182504 4.658035 1.425828 20 O 4.658024 5.182511 4.637964 4.044307 2.362843 21 C 4.957423 5.382172 5.382166 4.957427 2.306079 22 H 5.848557 6.415137 6.415133 5.848563 3.162920 23 H 5.376843 5.449873 5.449860 5.376841 2.897635 16 17 18 19 20 16 H 0.000000 17 C 2.211323 0.000000 18 H 2.374015 1.096876 0.000000 19 O 2.039601 2.362843 3.096266 0.000000 20 O 3.096258 1.425827 2.039599 2.285947 0.000000 21 C 3.104021 2.306078 3.104024 1.413165 1.413164 22 H 3.738427 3.162920 3.738435 2.049782 2.049781 23 H 3.861194 2.897631 3.861192 2.073316 2.073316 21 22 23 21 C 0.000000 22 H 1.096664 0.000000 23 H 1.099685 1.798680 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730989 -1.294432 0.107615 2 1 0 -0.712046 -2.387505 0.142144 3 6 0 -0.636760 -0.669329 1.480455 4 1 0 -0.575015 -1.277869 2.378769 5 6 0 -0.636755 0.669305 1.480466 6 1 0 -0.575006 1.277831 2.378789 7 6 0 -0.730982 1.294431 0.107635 8 1 0 -0.712033 2.387504 0.142181 9 6 0 -2.033330 -0.778117 -0.573284 10 6 0 -2.033328 0.778133 -0.573268 11 1 0 -2.091416 -1.168167 -1.597344 12 1 0 -2.901398 -1.169681 -0.034827 13 1 0 -2.901391 1.169688 -0.034796 14 1 0 -2.091420 1.168205 -1.597320 15 6 0 0.441609 -0.776490 -0.762171 16 1 0 0.349880 -1.186999 -1.775189 17 6 0 0.441610 0.776496 -0.762164 18 1 0 0.349872 1.187016 -1.775177 19 8 0 1.730298 -1.142974 -0.274364 20 8 0 1.730304 1.142973 -0.274367 21 6 0 2.342211 -0.000001 0.287963 22 1 0 3.405954 -0.000003 0.021276 23 1 0 2.229486 0.000000 1.381855 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401221 1.1612030 1.0588839 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8119311781 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= 189 RedAO= T EigKep= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000691 0.000000 Ang= 0.08 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585701011 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 -0.000091125 -0.000002548 0.000342802 2 1 -0.000005208 -0.000089847 -0.000029087 3 6 0.000130930 -0.000139853 -0.000073800 4 1 -0.000003272 0.000024568 -0.000076566 5 6 0.000130885 0.000139884 -0.000073814 6 1 -0.000003267 -0.000024565 -0.000076571 7 6 -0.000091136 0.000002576 0.000342781 8 1 -0.000005230 0.000089843 -0.000029060 9 6 0.000250171 0.000136899 -0.000059032 10 6 0.000250185 -0.000136892 -0.000058921 11 1 -0.000039005 -0.000046448 -0.000024527 12 1 -0.000019166 -0.000070069 0.000044338 13 1 -0.000019212 0.000070071 0.000044289 14 1 -0.000038957 0.000046467 -0.000024524 15 6 0.000250657 -0.000267983 -0.000239216 16 1 0.000015764 -0.000036127 -0.000066534 17 6 0.000250589 0.000267932 -0.000239333 18 1 0.000015800 0.000036073 -0.000066593 19 8 -0.000520854 -0.000199974 0.000155444 20 8 -0.000520982 0.000200094 0.000155658 21 6 0.000235828 -0.000000078 0.000267573 22 1 -0.000063297 -0.000000044 -0.000272902 23 1 -0.000110099 0.000000018 0.000057592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000520982 RMS 0.000163627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389343 RMS 0.000088603 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.07D-05 DEPred=-3.11D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.16D-02 DXNew= 8.4853D-01 1.2472D-01 Trust test= 9.85D-01 RLast= 4.16D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01054 0.01165 0.01621 Eigenvalues --- 0.01839 0.01966 0.03039 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04608 0.04833 0.04886 Eigenvalues --- 0.04944 0.05006 0.05552 0.06534 0.06860 Eigenvalues --- 0.07468 0.07565 0.07737 0.07810 0.08234 Eigenvalues --- 0.08376 0.08836 0.09662 0.10132 0.10201 Eigenvalues --- 0.11745 0.12148 0.12403 0.15059 0.16000 Eigenvalues --- 0.16866 0.18519 0.21744 0.23610 0.24235 Eigenvalues --- 0.25347 0.25538 0.27290 0.28069 0.28748 Eigenvalues --- 0.29838 0.32515 0.32905 0.33014 0.33088 Eigenvalues --- 0.33192 0.33195 0.33347 0.33381 0.33759 Eigenvalues --- 0.33924 0.34910 0.35921 0.36215 0.36249 Eigenvalues --- 0.37305 0.39088 0.51350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.00254088D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98047 0.03855 -0.01902 Iteration 1 RMS(Cart)= 0.00124779 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R2 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R3 2.94354 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R4 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.52965 0.00013 0.00007 0.00019 0.00025 2.52991 R7 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R8 2.85613 -0.00012 0.00000 -0.00064 -0.00064 2.85549 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00004 -0.00024 -0.00028 2.94327 R11 2.92742 -0.00010 -0.00008 0.00027 0.00019 2.92760 R12 2.94089 0.00007 0.00011 -0.00035 -0.00023 2.94065 R13 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R14 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R15 2.06733 0.00006 -0.00008 0.00032 0.00024 2.06757 R16 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R17 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R18 2.93472 0.00026 -0.00001 0.00178 0.00178 2.93649 R19 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R20 2.07280 0.00007 -0.00001 0.00037 0.00036 2.07315 R21 2.69442 -0.00039 -0.00024 -0.00112 -0.00136 2.69306 R22 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R23 2.67049 0.00021 -0.00026 0.00042 0.00016 2.67066 R24 2.07239 0.00001 0.00004 0.00025 0.00029 2.07269 R25 2.07810 0.00007 0.00008 0.00042 0.00050 2.07861 A1 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A2 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A3 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A4 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A5 1.90130 -0.00006 -0.00003 -0.00081 -0.00085 1.90046 A6 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A7 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A8 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A9 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A10 2.16511 0.00001 -0.00019 -0.00023 -0.00042 2.16469 A11 1.99720 0.00003 0.00003 0.00019 0.00022 1.99742 A12 2.12088 -0.00004 0.00016 0.00004 0.00020 2.12107 A13 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A14 1.88819 0.00005 0.00006 0.00069 0.00075 1.88894 A15 1.90130 -0.00006 -0.00003 -0.00082 -0.00085 1.90046 A16 1.93857 0.00003 0.00000 -0.00002 -0.00002 1.93855 A17 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A18 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A19 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A20 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A21 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A22 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A23 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A24 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A25 1.90865 0.00003 0.00002 0.00021 0.00023 1.90888 A26 1.90671 -0.00006 -0.00010 -0.00029 -0.00039 1.90632 A27 1.91173 0.00000 -0.00008 0.00024 0.00017 1.91190 A28 1.93684 0.00000 0.00006 -0.00012 -0.00006 1.93678 A29 1.93419 0.00003 0.00000 0.00020 0.00020 1.93440 A30 1.86512 -0.00001 0.00009 -0.00026 -0.00017 1.86496 A31 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A32 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A33 1.98899 -0.00024 -0.00006 -0.00200 -0.00207 1.98692 A34 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A35 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A36 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A37 1.91170 0.00000 0.00005 -0.00024 -0.00018 1.91152 A38 1.90722 0.00010 -0.00013 0.00092 0.00079 1.90801 A39 1.98899 -0.00024 -0.00006 -0.00201 -0.00207 1.98693 A40 1.95439 -0.00002 -0.00011 0.00062 0.00051 1.95490 A41 1.83074 0.00008 -0.00002 0.00006 0.00003 1.83078 A42 1.87062 0.00007 0.00028 0.00062 0.00090 1.87153 A43 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A44 1.89611 -0.00013 -0.00006 0.00092 0.00086 1.89697 A45 1.88423 0.00010 0.00010 0.00053 0.00063 1.88486 A46 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89920 A47 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A48 1.89995 -0.00010 0.00013 -0.00088 -0.00075 1.89919 A49 1.92990 -0.00005 0.00009 -0.00012 -0.00003 1.92988 A50 1.91913 0.00019 -0.00052 0.00142 0.00090 1.92003 D1 -0.01628 -0.00002 -0.00001 0.00025 0.00024 -0.01604 D2 3.12522 0.00002 0.00001 0.00027 0.00028 3.12550 D3 2.13236 0.00006 0.00008 0.00090 0.00097 2.13333 D4 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D5 -2.14601 0.00000 -0.00008 0.00077 0.00069 -2.14532 D6 0.99548 0.00003 -0.00006 0.00079 0.00073 0.99622 D7 3.12020 -0.00002 0.00003 -0.00004 -0.00001 3.12019 D8 -1.04017 0.00004 -0.00001 0.00050 0.00050 -1.03967 D9 0.99729 0.00000 0.00001 0.00016 0.00017 0.99745 D10 0.95594 -0.00009 -0.00009 -0.00084 -0.00092 0.95502 D11 3.07875 -0.00003 -0.00012 -0.00030 -0.00042 3.07833 D12 -1.16697 -0.00008 -0.00011 -0.00064 -0.00075 -1.16773 D13 -1.08163 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D14 1.04118 0.00004 -0.00004 0.00034 0.00030 1.04148 D15 3.07864 0.00000 -0.00003 0.00000 -0.00003 3.07861 D16 1.03262 -0.00003 0.00016 -0.00142 -0.00126 1.03136 D17 -3.10366 0.00000 -0.00003 -0.00020 -0.00024 -3.10390 D18 -1.05926 -0.00004 -0.00007 -0.00154 -0.00161 -1.06087 D19 -3.09198 -0.00004 0.00024 -0.00169 -0.00145 -3.09342 D20 -0.94508 -0.00001 0.00005 -0.00047 -0.00042 -0.94550 D21 1.09933 -0.00005 0.00002 -0.00181 -0.00180 1.09753 D22 -1.06324 -0.00004 0.00022 -0.00131 -0.00109 -1.06434 D23 1.08365 -0.00001 0.00002 -0.00009 -0.00007 1.08359 D24 3.12806 -0.00005 -0.00001 -0.00143 -0.00144 3.12662 D25 -3.14150 -0.00004 -0.00002 -0.00002 -0.00004 -3.14153 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14150 0.00004 0.00002 0.00002 0.00004 3.14153 D29 -3.12522 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D30 1.00933 -0.00010 -0.00009 -0.00092 -0.00101 1.00832 D31 -0.99549 -0.00003 0.00006 -0.00079 -0.00073 -0.99622 D32 0.01628 0.00002 0.00001 -0.00025 -0.00024 0.01604 D33 -2.13236 -0.00006 -0.00008 -0.00090 -0.00097 -2.13333 D34 2.14601 0.00000 0.00008 -0.00077 -0.00069 2.14532 D35 -0.95595 0.00009 0.00009 0.00084 0.00093 -0.95502 D36 1.16697 0.00008 0.00011 0.00064 0.00076 1.16772 D37 -3.07876 0.00003 0.00012 0.00030 0.00042 -3.07834 D38 -3.12021 0.00002 -0.00003 0.00004 0.00001 -3.12020 D39 -0.99730 0.00000 -0.00001 -0.00016 -0.00016 -0.99746 D40 1.04016 -0.00004 0.00001 -0.00050 -0.00049 1.03967 D41 1.08163 0.00002 0.00001 0.00020 0.00021 1.08183 D42 -3.07865 0.00000 0.00003 0.00001 0.00004 -3.07861 D43 -1.04119 -0.00004 0.00004 -0.00034 -0.00030 -1.04148 D44 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D45 3.09197 0.00004 -0.00024 0.00169 0.00145 3.09342 D46 -1.09934 0.00005 -0.00002 0.00182 0.00180 -1.09753 D47 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D48 -1.03263 0.00003 -0.00016 0.00142 0.00126 -1.03137 D49 1.05925 0.00004 0.00007 0.00155 0.00162 1.06086 D50 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D51 1.06324 0.00004 -0.00022 0.00131 0.00109 1.06433 D52 -3.12807 0.00005 0.00001 0.00144 0.00145 -3.12662 D53 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10463 0.00005 0.00007 0.00030 0.00037 -2.10426 D55 2.10921 0.00004 -0.00008 0.00057 0.00049 2.10969 D56 -2.10920 -0.00004 0.00008 -0.00057 -0.00049 -2.10969 D57 2.06935 0.00001 0.00015 -0.00027 -0.00012 2.06923 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10464 -0.00005 -0.00007 -0.00030 -0.00037 2.10427 D60 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06934 -0.00001 -0.00015 0.00027 0.00012 -2.06923 D62 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11869 -0.00011 0.00020 -0.00141 -0.00121 -2.11990 D64 2.14153 -0.00023 -0.00006 -0.00249 -0.00255 2.13899 D65 2.11871 0.00011 -0.00020 0.00141 0.00120 2.11991 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D67 -2.02295 -0.00013 -0.00026 -0.00108 -0.00134 -2.02429 D68 -2.14152 0.00023 0.00006 0.00248 0.00254 -2.13898 D69 2.02297 0.00013 0.00026 0.00107 0.00133 2.02431 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D71 -1.85762 0.00004 0.00006 -0.00189 -0.00183 -1.85945 D72 2.31318 0.00002 0.00006 -0.00223 -0.00216 2.31101 D73 0.23307 -0.00004 0.00007 -0.00326 -0.00319 0.22988 D74 1.85760 -0.00004 -0.00006 0.00189 0.00184 1.85944 D75 -0.23309 0.00004 -0.00007 0.00327 0.00320 -0.22989 D76 -2.31320 -0.00002 -0.00006 0.00223 0.00217 -2.31103 D77 -0.38933 0.00005 -0.00015 0.00550 0.00535 -0.38398 D78 -2.44917 0.00016 -0.00042 0.00673 0.00631 -2.44286 D79 1.72397 0.00001 0.00008 0.00562 0.00570 1.72967 D80 0.38934 -0.00005 0.00015 -0.00550 -0.00535 0.38398 D81 2.44918 -0.00016 0.00042 -0.00674 -0.00631 2.44287 D82 -1.72396 -0.00001 -0.00008 -0.00562 -0.00570 -1.72966 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005749 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-4.990356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732040 -1.294665 0.115767 2 1 0 -0.713115 -2.387917 0.150050 3 6 0 -0.627065 -0.669406 1.487383 4 1 0 -0.558290 -1.277498 2.385323 5 6 0 -0.627061 0.669363 1.487403 6 1 0 -0.558282 1.277427 2.385362 7 6 0 -0.732033 1.294664 0.115807 8 1 0 -0.713103 2.387915 0.150123 9 6 0 -2.038583 -0.778051 -0.556459 10 6 0 -2.038580 0.778077 -0.556433 11 1 0 -2.103879 -1.168325 -1.580069 12 1 0 -2.903025 -1.169602 -0.011930 13 1 0 -2.903019 1.169613 -0.011887 14 1 0 -2.103879 1.168386 -1.580029 15 6 0 0.434801 -0.776953 -0.762039 16 1 0 0.337444 -1.188038 -1.774502 17 6 0 0.434802 0.776973 -0.762019 18 1 0 0.337441 1.188086 -1.774470 19 8 0 1.724872 -1.143302 -0.279927 20 8 0 1.724878 1.143306 -0.279906 21 6 0 2.341903 -0.000005 0.276328 22 1 0 3.402873 -0.000004 -0.001794 23 1 0 2.239911 -0.000015 1.371540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093953 0.000000 3 C 1.511058 2.179252 0.000000 4 H 2.276262 2.500689 1.086648 0.000000 5 C 2.397876 3.338094 1.338768 2.145054 0.000000 6 H 3.434663 4.295967 2.145054 2.554925 1.086648 7 C 2.589329 3.682789 2.397876 3.434663 1.511058 8 H 3.682789 4.775831 3.338094 4.295967 2.179253 9 C 1.557509 2.201747 2.486258 3.330886 2.874852 10 C 2.540701 3.504211 2.874850 3.882084 2.486257 11 H 2.184894 2.532773 3.440808 4.257358 3.868782 12 H 2.178330 2.511222 2.770943 3.355033 3.287826 13 H 3.286656 4.180660 3.287821 4.151231 2.770939 14 H 3.290029 4.192218 3.868782 4.908688 3.440808 15 C 1.549221 2.178261 2.489784 3.338063 2.877389 16 H 2.174462 2.499457 3.440807 4.256112 3.875595 17 C 2.534505 3.487995 2.877391 3.887524 2.489785 18 H 3.298612 4.194668 3.875594 4.917857 3.440807 19 O 2.493171 2.770871 2.979861 3.512036 3.455546 20 O 3.483778 4.312563 3.455556 4.263401 2.979869 21 C 3.339319 3.879588 3.275594 3.806700 3.275591 22 H 4.334452 4.760939 4.348120 4.798034 4.348118 23 H 3.476431 3.989294 2.946362 3.238772 2.946357 6 7 8 9 10 6 H 0.000000 7 C 2.276262 0.000000 8 H 2.500689 1.093953 0.000000 9 C 3.882086 2.540701 3.504211 0.000000 10 C 3.330884 1.557509 2.201747 1.556127 0.000000 11 H 4.908688 3.290026 4.192215 1.097431 2.200131 12 H 4.151238 3.286659 4.180663 1.094113 2.199364 13 H 3.355028 2.178330 2.511222 2.199364 1.094113 14 H 4.257357 2.184895 2.532772 2.200131 1.097431 15 C 3.887522 2.534504 3.487995 2.481913 2.928823 16 H 4.917857 3.298615 4.194672 2.701337 3.315840 17 C 3.338065 1.549222 2.178261 2.928820 2.481912 18 H 4.256113 2.174461 2.499458 3.315831 2.701333 19 O 4.263390 3.483772 4.312558 3.791236 4.234587 20 O 3.512045 2.493173 2.770871 4.234588 3.791237 21 C 3.806695 3.339314 3.879581 4.526317 4.526316 22 H 4.798031 4.334449 4.760934 5.524713 5.524713 23 H 3.238762 3.476423 3.989281 4.756893 4.756889 11 12 13 14 15 11 H 0.000000 12 H 1.760027 0.000000 13 H 2.926393 2.339215 0.000000 14 H 2.336711 2.926390 1.760028 0.000000 15 C 2.695781 3.443532 3.936100 3.301264 0.000000 16 H 2.449132 3.688853 4.377891 3.398619 1.097065 17 C 3.301256 3.936099 3.443532 2.695783 1.553926 18 H 3.398604 4.377883 3.688851 2.449130 2.212662 19 O 4.043554 4.635725 5.180617 4.657628 1.425106 20 O 4.657622 5.180621 4.635726 4.043554 2.363080 21 C 4.957434 5.381479 5.381475 4.957436 2.306273 22 H 5.846387 6.413455 6.413453 5.846390 3.160866 23 H 5.380098 5.452679 5.452671 5.380096 2.900727 16 17 18 19 20 16 H 0.000000 17 C 2.212662 0.000000 18 H 2.376124 1.097064 0.000000 19 O 2.039782 2.363080 3.097417 0.000000 20 O 3.097412 1.425106 2.039781 2.286608 0.000000 21 C 3.104059 2.306272 3.104062 1.413250 1.413250 22 H 3.735073 3.160867 3.735078 2.049433 2.049432 23 H 3.863724 2.900724 3.863723 2.073575 2.073576 21 22 23 21 C 0.000000 22 H 1.096818 0.000000 23 H 1.099951 1.799591 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730907 -1.294665 0.107928 2 1 0 -0.712176 -2.387916 0.142329 3 6 0 -0.633729 -0.669392 1.480111 4 1 0 -0.570057 -1.277474 2.378434 5 6 0 -0.633726 0.669377 1.480118 6 1 0 -0.570052 1.277451 2.378447 7 6 0 -0.730903 1.294664 0.107941 8 1 0 -0.712168 2.387915 0.142353 9 6 0 -2.033609 -0.778059 -0.571718 10 6 0 -2.033608 0.778069 -0.571708 11 1 0 -2.093086 -1.168344 -1.595678 12 1 0 -2.901131 -1.169605 -0.032106 13 1 0 -2.901127 1.169610 -0.032087 14 1 0 -2.093089 1.168367 -1.595663 15 6 0 0.440903 -0.776961 -0.763239 16 1 0 0.349302 -1.188057 -1.776235 17 6 0 0.440903 0.776965 -0.763234 18 1 0 0.349297 1.188068 -1.776227 19 8 0 1.728214 -1.143304 -0.273800 20 8 0 1.728218 1.143304 -0.273802 21 6 0 2.342072 0.000000 0.285942 22 1 0 3.404606 -0.000002 0.013853 23 1 0 2.233858 0.000000 1.380556 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400983 1.1621973 1.0594348 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9015192113 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= 189 RedAO= T EigKep= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000430 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585707274 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000076732 -0.000025818 0.000002143 2 1 0.000004340 0.000021990 -0.000017272 3 6 0.000024632 0.000092846 0.000003061 4 1 0.000011776 -0.000043520 -0.000011504 5 6 0.000024677 -0.000092824 0.000003040 6 1 0.000011780 0.000043511 -0.000011511 7 6 -0.000076756 0.000025842 0.000002143 8 1 0.000004337 -0.000021996 -0.000017267 9 6 0.000059470 0.000034004 0.000038879 10 6 0.000059476 -0.000033990 0.000038944 11 1 -0.000010000 -0.000025417 0.000013934 12 1 0.000006993 -0.000023178 -0.000015957 13 1 0.000006973 0.000023173 -0.000015993 14 1 -0.000009979 0.000025425 0.000013929 15 6 -0.000019381 0.000047471 -0.000166945 16 1 0.000001091 0.000042366 0.000021574 17 6 -0.000019423 -0.000047504 -0.000167021 18 1 0.000001106 -0.000042407 0.000021536 19 8 -0.000131454 -0.000128176 0.000146437 20 8 -0.000131531 0.000128259 0.000146604 21 6 0.000412435 -0.000000052 0.000181929 22 1 -0.000080910 -0.000000027 -0.000077709 23 1 -0.000072921 0.000000023 -0.000132971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412435 RMS 0.000082377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132047 RMS 0.000032177 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.26D-06 DEPred=-4.99D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4006D-02 Trust test= 1.26D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00730 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04616 0.04852 0.04891 Eigenvalues --- 0.04943 0.05015 0.05466 0.06536 0.06683 Eigenvalues --- 0.07457 0.07566 0.07740 0.07885 0.08383 Eigenvalues --- 0.08481 0.08778 0.09207 0.10140 0.10339 Eigenvalues --- 0.11747 0.12151 0.12550 0.15287 0.16000 Eigenvalues --- 0.16853 0.18523 0.21836 0.23934 0.24233 Eigenvalues --- 0.25538 0.25942 0.27255 0.28070 0.28819 Eigenvalues --- 0.29993 0.32706 0.32905 0.33014 0.33083 Eigenvalues --- 0.33195 0.33198 0.33362 0.33381 0.33864 Eigenvalues --- 0.34501 0.35550 0.35933 0.36215 0.37136 Eigenvalues --- 0.39099 0.39454 0.52139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.32375661D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39851 -0.35928 -0.06178 0.02255 Iteration 1 RMS(Cart)= 0.00120061 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R2 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R3 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R4 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R7 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R8 2.85549 0.00000 -0.00028 0.00008 -0.00020 2.85528 R9 2.06727 -0.00002 0.00018 -0.00012 0.00006 2.06733 R10 2.94327 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.92760 -0.00001 0.00022 -0.00003 0.00019 2.92780 R12 2.94065 0.00001 -0.00024 0.00005 -0.00019 2.94046 R13 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R14 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R15 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R16 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R17 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R18 2.93649 -0.00006 0.00076 -0.00055 0.00022 2.93671 R19 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R20 2.07315 -0.00004 0.00019 -0.00016 0.00003 2.07318 R21 2.69306 0.00005 -0.00031 0.00003 -0.00028 2.69278 R22 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R23 2.67066 0.00013 0.00034 0.00009 0.00043 2.67108 R24 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R25 2.07861 -0.00012 0.00014 -0.00038 -0.00024 2.07837 A1 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A2 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A3 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A4 1.88894 0.00001 0.00022 0.00016 0.00038 1.88932 A5 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A6 1.85087 0.00002 0.00010 0.00016 0.00026 1.85113 A7 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A8 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A9 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A10 2.16469 0.00004 0.00001 0.00015 0.00016 2.16485 A11 1.99742 0.00000 0.00006 -0.00005 0.00001 1.99743 A12 2.12107 -0.00004 -0.00007 -0.00010 -0.00016 2.12091 A13 1.96479 0.00001 0.00005 0.00014 0.00020 1.96498 A14 1.88894 0.00001 0.00023 0.00016 0.00038 1.88932 A15 1.90046 -0.00003 -0.00029 -0.00032 -0.00061 1.89985 A16 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A17 1.91632 0.00000 -0.00007 -0.00012 -0.00020 1.91612 A18 1.85086 0.00002 0.00010 0.00016 0.00026 1.85113 A19 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A21 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A22 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A23 1.93678 0.00002 -0.00012 0.00028 0.00015 1.93693 A24 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A25 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A26 1.90632 -0.00001 -0.00001 -0.00008 -0.00009 1.90623 A27 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A28 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A29 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A30 1.86496 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A31 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A32 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A33 1.98692 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A34 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A35 1.87153 0.00003 0.00003 0.00059 0.00062 1.87215 A36 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90801 0.00003 0.00046 0.00003 0.00049 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00048 -0.00118 1.98575 A40 1.95490 -0.00002 0.00031 -0.00038 -0.00007 1.95483 A41 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87153 0.00003 0.00003 0.00060 0.00063 1.87215 A43 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A44 1.89697 0.00001 0.00048 0.00059 0.00107 1.89804 A45 1.88486 -0.00005 0.00012 0.00010 0.00020 1.88506 A46 1.89920 0.00002 -0.00042 0.00049 0.00007 1.89927 A47 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A48 1.89919 0.00002 -0.00042 0.00049 0.00007 1.89927 A49 1.92988 -0.00004 -0.00011 -0.00061 -0.00072 1.92916 A50 1.92003 0.00009 0.00091 0.00018 0.00109 1.92112 D1 -0.01604 0.00000 0.00014 0.00046 0.00059 -0.01544 D2 3.12550 0.00000 0.00011 -0.00010 0.00001 3.12551 D3 2.13333 0.00001 0.00032 0.00063 0.00095 2.13428 D4 -1.00832 0.00001 0.00029 0.00008 0.00037 -1.00795 D5 -2.14532 0.00002 0.00040 0.00074 0.00114 -2.14418 D6 0.99622 0.00002 0.00038 0.00019 0.00056 0.99678 D7 3.12019 0.00001 -0.00005 0.00023 0.00018 3.12038 D8 -1.03967 0.00002 0.00018 0.00028 0.00045 -1.03922 D9 0.99745 -0.00001 0.00007 -0.00006 0.00001 0.99747 D10 0.95502 -0.00001 -0.00026 -0.00004 -0.00030 0.95472 D11 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D12 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D13 -1.08184 0.00001 -0.00008 0.00017 0.00009 -1.08175 D14 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D15 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D16 1.03136 0.00000 -0.00065 0.00029 -0.00036 1.03100 D17 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D18 -1.06087 0.00000 -0.00056 -0.00017 -0.00073 -1.06160 D19 -3.09342 -0.00001 -0.00082 0.00018 -0.00065 -3.09407 D20 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D21 1.09753 -0.00002 -0.00073 -0.00029 -0.00102 1.09651 D22 -1.06434 0.00000 -0.00065 0.00029 -0.00036 -1.06470 D23 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D24 3.12662 -0.00001 -0.00056 -0.00017 -0.00074 3.12588 D25 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14094 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14153 0.00000 -0.00003 -0.00057 -0.00060 3.14094 D29 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D30 1.00832 -0.00001 -0.00029 -0.00008 -0.00037 1.00795 D31 -0.99622 -0.00002 -0.00038 -0.00019 -0.00056 -0.99678 D32 0.01604 0.00000 -0.00014 -0.00046 -0.00059 0.01544 D33 -2.13333 -0.00001 -0.00032 -0.00063 -0.00095 -2.13428 D34 2.14532 -0.00002 -0.00040 -0.00074 -0.00114 2.14418 D35 -0.95502 0.00001 0.00026 0.00004 0.00030 -0.95472 D36 1.16772 0.00002 0.00015 0.00033 0.00047 1.16820 D37 -3.07834 0.00000 0.00004 -0.00001 0.00003 -3.07830 D38 -3.12020 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D39 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D40 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D41 1.08183 -0.00001 0.00009 -0.00017 -0.00008 1.08175 D42 -3.07861 0.00000 -0.00003 0.00012 0.00009 -3.07852 D43 -1.04148 -0.00002 -0.00014 -0.00021 -0.00035 -1.04184 D44 0.94550 0.00002 0.00023 0.00024 0.00046 0.94596 D45 3.09342 0.00001 0.00083 -0.00018 0.00065 3.09407 D46 -1.09753 0.00002 0.00073 0.00029 0.00102 -1.09651 D47 3.10390 0.00001 0.00006 0.00012 0.00018 3.10407 D48 -1.03137 0.00000 0.00065 -0.00029 0.00036 -1.03101 D49 1.06086 0.00000 0.00056 0.00018 0.00074 1.06160 D50 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D51 1.06433 0.00000 0.00065 -0.00029 0.00037 1.06470 D52 -3.12662 0.00001 0.00056 0.00018 0.00074 -3.12588 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D55 2.10969 0.00000 0.00028 -0.00022 0.00007 2.10976 D56 -2.10969 0.00000 -0.00028 0.00021 -0.00007 -2.10976 D57 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10427 0.00000 -0.00004 0.00007 0.00002 2.10429 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06923 0.00000 0.00024 -0.00015 0.00009 -2.06913 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.11990 -0.00002 -0.00069 0.00017 -0.00053 -2.12043 D64 2.13899 -0.00006 -0.00090 -0.00044 -0.00134 2.13765 D65 2.11991 0.00002 0.00069 -0.00017 0.00052 2.12043 D66 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02429 -0.00004 -0.00020 -0.00061 -0.00082 -2.02511 D68 -2.13898 0.00006 0.00089 0.00044 0.00133 -2.13764 D69 2.02431 0.00004 0.00020 0.00061 0.00081 2.02512 D70 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.85945 -0.00002 -0.00092 -0.00202 -0.00294 -1.86239 D72 2.31101 -0.00003 -0.00109 -0.00217 -0.00326 2.30775 D73 0.22988 -0.00003 -0.00148 -0.00209 -0.00358 0.22630 D74 1.85944 0.00002 0.00093 0.00202 0.00295 1.86239 D75 -0.22989 0.00003 0.00148 0.00210 0.00358 -0.22631 D76 -2.31103 0.00003 0.00109 0.00218 0.00327 -2.30776 D77 -0.38398 0.00007 0.00253 0.00361 0.00613 -0.37784 D78 -2.44286 0.00007 0.00318 0.00271 0.00590 -2.43696 D79 1.72967 -0.00003 0.00239 0.00256 0.00495 1.73462 D80 0.38398 -0.00007 -0.00253 -0.00361 -0.00614 0.37785 D81 2.44287 -0.00007 -0.00318 -0.00271 -0.00590 2.43697 D82 -1.72966 0.00003 -0.00240 -0.00256 -0.00495 -1.73462 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.008147 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.503163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732757 -1.294642 0.115690 2 1 0 -0.713851 -2.387933 0.149763 3 6 0 -0.627387 -0.669419 1.487174 4 1 0 -0.557821 -1.277640 2.384936 5 6 0 -0.627384 0.669377 1.487194 6 1 0 -0.557816 1.277571 2.384975 7 6 0 -0.732751 1.294642 0.115729 8 1 0 -0.713842 2.387932 0.149835 9 6 0 -2.038945 -0.778000 -0.556769 10 6 0 -2.038943 0.778025 -0.556744 11 1 0 -2.104051 -1.168523 -1.580314 12 1 0 -2.903519 -1.169724 -0.012489 13 1 0 -2.903514 1.169735 -0.012451 14 1 0 -2.104049 1.168581 -1.580277 15 6 0 0.434683 -0.777010 -0.761546 16 1 0 0.338420 -1.188030 -1.774157 17 6 0 0.434685 0.777032 -0.761524 18 1 0 0.338421 1.188081 -1.774123 19 8 0 1.723640 -1.143570 -0.277064 20 8 0 1.723645 1.143574 -0.277036 21 6 0 2.343025 -0.000006 0.276597 22 1 0 3.402862 -0.000004 -0.005754 23 1 0 2.244222 -0.000020 1.371976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093985 0.000000 3 C 1.510952 2.179320 0.000000 4 H 2.276042 2.500619 1.086623 0.000000 5 C 2.397812 3.338165 1.338796 2.145147 0.000000 6 H 3.434609 4.296096 2.145147 2.555211 1.086623 7 C 2.589285 3.682782 2.397811 3.434609 1.510952 8 H 3.682782 4.775866 3.338165 4.296096 2.179320 9 C 1.557321 2.201579 2.486360 3.331215 2.874924 10 C 2.540520 3.504043 2.874924 3.882391 2.486360 11 H 2.184670 2.532347 3.440802 4.257457 3.868853 12 H 2.178129 2.510977 2.771294 3.355830 3.288181 13 H 3.286604 4.180663 3.288179 4.152034 2.771293 14 H 3.290017 4.192193 3.868853 4.908944 3.440802 15 C 1.549323 2.178231 2.489238 3.337071 2.876952 16 H 2.174927 2.499703 3.440642 4.255506 3.875455 17 C 2.534612 3.488063 2.876953 3.886766 2.489239 18 H 3.298898 4.194818 3.875455 4.917398 3.440642 19 O 2.492180 2.769835 2.977362 3.508459 3.453505 20 O 3.483251 4.312202 3.453510 4.260687 2.977365 21 C 3.341018 3.881079 3.276729 3.806882 3.276728 22 H 4.335225 4.761692 4.349696 4.799454 4.349695 23 H 3.480905 3.993261 2.950848 3.241890 2.950845 6 7 8 9 10 6 H 0.000000 7 C 2.276042 0.000000 8 H 2.500619 1.093985 0.000000 9 C 3.882392 2.540520 3.504043 0.000000 10 C 3.331215 1.557321 2.201579 1.556025 0.000000 11 H 4.908944 3.290016 4.192192 1.097448 2.200224 12 H 4.152037 3.286605 4.180664 1.094155 2.199416 13 H 3.355828 2.178128 2.510977 2.199416 1.094155 14 H 4.257456 2.184670 2.532347 2.200224 1.097448 15 C 3.886765 2.534612 3.488063 2.482090 2.928976 16 H 4.917398 3.298900 4.194819 2.702226 3.316522 17 C 3.337072 1.549323 2.178231 2.928975 2.482090 18 H 4.255507 2.174927 2.499703 3.316519 2.702224 19 O 4.260683 3.483249 4.312200 3.790636 4.234121 20 O 3.508463 2.492181 2.769835 4.234121 3.790637 21 C 3.806880 3.341017 3.881076 4.527851 4.527850 22 H 4.799453 4.335224 4.761691 5.524686 5.524686 23 H 3.241885 3.480902 3.993255 4.761390 4.761388 11 12 13 14 15 11 H 0.000000 12 H 1.759893 0.000000 13 H 2.926565 2.339459 0.000000 14 H 2.337104 2.926564 1.759893 0.000000 15 C 2.696077 3.443676 3.936308 3.301636 0.000000 16 H 2.450228 3.689712 4.378676 3.399538 1.097081 17 C 3.301633 3.936308 3.443676 2.696078 1.554041 18 H 3.399532 4.378672 3.689711 2.450227 2.212727 19 O 4.043550 4.634791 5.179957 4.657854 1.424956 20 O 4.657852 5.179959 4.634791 4.043550 2.363221 21 C 4.958834 5.383125 5.383123 4.958834 2.307216 22 H 5.845576 6.413948 6.413947 5.845577 3.159912 23 H 5.384133 5.457489 5.457486 5.384132 2.903456 16 17 18 19 20 16 H 0.000000 17 C 2.212727 0.000000 18 H 2.376111 1.097081 0.000000 19 O 2.040122 2.363221 3.097840 0.000000 20 O 3.097838 1.424956 2.040122 2.287144 0.000000 21 C 3.104100 2.307215 3.104101 1.413477 1.413477 22 H 3.732219 3.159912 3.732221 2.049668 2.049667 23 H 3.865437 2.903455 3.865437 2.073173 2.073173 21 22 23 21 C 0.000000 22 H 1.096803 0.000000 23 H 1.099825 1.800163 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731208 -1.294643 0.107934 2 1 0 -0.712468 -2.387933 0.142113 3 6 0 -0.632555 -0.669401 1.479909 4 1 0 -0.567385 -1.277610 2.378009 5 6 0 -0.632554 0.669395 1.479912 6 1 0 -0.567383 1.277600 2.378014 7 6 0 -0.731206 1.294642 0.107939 8 1 0 -0.712465 2.387933 0.142123 9 6 0 -2.034089 -0.778010 -0.570919 10 6 0 -2.034089 0.778015 -0.570915 11 1 0 -2.094182 -1.168547 -1.594765 12 1 0 -2.901317 -1.169729 -0.030874 13 1 0 -2.901315 1.169730 -0.030867 14 1 0 -2.094183 1.168557 -1.594759 15 6 0 0.440512 -0.777020 -0.763582 16 1 0 0.349209 -1.188053 -1.776648 17 6 0 0.440512 0.777022 -0.763580 18 1 0 0.349206 1.188058 -1.776644 19 8 0 1.727082 -1.143572 -0.272791 20 8 0 1.727084 1.143572 -0.272792 21 6 0 2.343747 0.000000 0.283882 22 1 0 3.404954 -0.000001 0.006723 23 1 0 2.239582 0.000000 1.378764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404757 1.1623323 1.0593507 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9093515401 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000236 0.000000 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709201 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 -0.000011649 -0.000040255 -0.000100394 2 1 0.000003064 0.000042694 0.000003871 3 6 0.000013778 0.000120008 0.000036091 4 1 0.000004281 -0.000033191 0.000014012 5 6 0.000013797 -0.000120024 0.000036092 6 1 0.000004282 0.000033191 0.000014017 7 6 -0.000011667 0.000040270 -0.000100408 8 1 0.000003064 -0.000042690 0.000003868 9 6 -0.000019799 -0.000026119 0.000028252 10 6 -0.000019795 0.000026129 0.000028269 11 1 -0.000002780 0.000002506 0.000007378 12 1 0.000014618 0.000007304 -0.000019021 13 1 0.000014615 -0.000007303 -0.000019030 14 1 -0.000002775 -0.000002503 0.000007375 15 6 -0.000043517 0.000164691 -0.000032582 16 1 -0.000001673 0.000025179 0.000025556 17 6 -0.000043530 -0.000164717 -0.000032632 18 1 -0.000001663 -0.000025197 0.000025539 19 8 0.000064059 -0.000090762 0.000070445 20 8 0.000064029 0.000090805 0.000070534 21 6 -0.000024433 -0.000000030 -0.000003689 22 1 -0.000043871 -0.000000008 -0.000007408 23 1 0.000027564 0.000000019 -0.000056134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164717 RMS 0.000049754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110096 RMS 0.000021008 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.93D-06 DEPred=-1.50D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1051D-02 Trust test= 1.28D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00517 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03041 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04639 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05512 0.06536 0.06889 Eigenvalues --- 0.07494 0.07567 0.07741 0.07921 0.08389 Eigenvalues --- 0.08445 0.08791 0.09270 0.10145 0.10572 Eigenvalues --- 0.11747 0.12150 0.12700 0.15077 0.16000 Eigenvalues --- 0.16847 0.18526 0.21798 0.24126 0.24231 Eigenvalues --- 0.25538 0.25943 0.27386 0.28070 0.28666 Eigenvalues --- 0.30317 0.32830 0.32905 0.33014 0.33151 Eigenvalues --- 0.33195 0.33210 0.33381 0.33383 0.33891 Eigenvalues --- 0.34232 0.35729 0.35946 0.36215 0.37020 Eigenvalues --- 0.39111 0.39616 0.52329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.53303956D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34799 -0.40178 0.04208 0.01160 0.00011 Iteration 1 RMS(Cart)= 0.00072554 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R2 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R3 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.52996 -0.00007 -0.00001 -0.00008 -0.00009 2.52987 R7 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R8 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R9 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R10 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R11 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R12 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94038 R13 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R14 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R15 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R16 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R17 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R18 2.93671 -0.00011 -0.00005 -0.00039 -0.00044 2.93627 R19 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R20 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R21 2.69278 0.00007 0.00001 0.00001 0.00003 2.69280 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R24 2.07266 -0.00004 -0.00005 -0.00003 -0.00009 2.07257 R25 2.07837 -0.00006 -0.00014 -0.00001 -0.00015 2.07822 A1 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A2 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A3 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A4 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A5 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A6 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A7 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A8 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A9 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A10 2.16485 0.00002 0.00011 0.00007 0.00019 2.16503 A11 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A12 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A13 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A14 1.88932 0.00001 0.00010 0.00007 0.00017 1.88949 A15 1.89985 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A16 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A17 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A18 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A21 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A22 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A23 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A26 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A27 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A28 1.93693 0.00001 0.00008 -0.00004 0.00004 1.93697 A29 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A30 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A31 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A32 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A33 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A34 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A35 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A36 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90861 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00042 1.98532 A40 1.95483 -0.00001 -0.00003 -0.00009 -0.00012 1.95471 A41 1.83096 0.00003 0.00007 0.00019 0.00027 1.83122 A42 1.87215 0.00000 0.00017 -0.00003 0.00014 1.87229 A43 1.89804 -0.00004 0.00027 -0.00013 0.00013 1.89817 A44 1.89804 -0.00004 0.00027 -0.00013 0.00014 1.89817 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A47 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A48 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A49 1.92916 0.00000 -0.00025 0.00016 -0.00009 1.92907 A50 1.92112 0.00000 0.00038 -0.00026 0.00012 1.92123 D1 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D2 3.12551 0.00000 -0.00002 -0.00005 -0.00006 3.12545 D3 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13453 D4 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D5 -2.14418 0.00001 0.00034 0.00014 0.00048 -2.14370 D6 0.99678 0.00001 0.00015 0.00012 0.00027 0.99704 D7 3.12038 0.00001 0.00007 -0.00001 0.00006 3.12044 D8 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D9 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D10 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D11 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D12 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D13 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D14 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D15 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D16 1.03100 0.00001 -0.00009 0.00017 0.00008 1.03108 D17 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D18 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D19 -3.09407 -0.00001 -0.00018 -0.00005 -0.00023 -3.09430 D20 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94625 D21 1.09651 0.00000 -0.00026 0.00006 -0.00020 1.09630 D22 -1.06470 0.00001 -0.00010 0.00004 -0.00005 -1.06475 D23 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D24 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D25 -3.14094 0.00000 0.00019 0.00003 0.00022 -3.14072 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14094 0.00000 -0.00019 -0.00003 -0.00022 3.14072 D29 -3.12551 0.00000 0.00002 0.00005 0.00006 -3.12545 D30 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D31 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99704 D32 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D33 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13453 D34 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D35 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D36 1.16820 0.00000 0.00014 -0.00005 0.00009 1.16828 D37 -3.07830 0.00000 -0.00003 0.00005 0.00003 -3.07828 D38 -3.12038 -0.00001 -0.00007 0.00001 -0.00006 -3.12044 D39 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D40 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D41 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D42 -3.07852 -0.00001 0.00004 -0.00011 -0.00007 -3.07860 D43 -1.04184 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D44 0.94596 0.00002 0.00014 0.00015 0.00029 0.94625 D45 3.09407 0.00001 0.00018 0.00005 0.00023 3.09430 D46 -1.09651 0.00000 0.00026 -0.00006 0.00021 -1.09630 D47 3.10407 0.00000 0.00005 -0.00006 -0.00001 3.10406 D48 -1.03101 -0.00001 0.00009 -0.00017 -0.00008 -1.03108 D49 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D50 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D51 1.06470 -0.00001 0.00010 -0.00004 0.00005 1.06475 D52 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10429 -0.00001 -0.00002 -0.00009 -0.00011 -2.10440 D55 2.10976 -0.00001 0.00000 -0.00002 -0.00001 2.10975 D56 -2.10976 0.00001 0.00000 0.00002 0.00001 -2.10975 D57 2.06913 0.00000 -0.00002 -0.00007 -0.00009 2.06904 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06913 0.00000 0.00002 0.00007 0.00009 -2.06904 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12043 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D64 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13731 D65 2.12043 0.00000 0.00014 -0.00006 0.00008 2.12051 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02511 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D68 -2.13764 0.00001 0.00036 -0.00003 0.00033 -2.13731 D69 2.02512 0.00001 0.00022 0.00004 0.00026 2.02537 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86239 -0.00002 -0.00083 -0.00092 -0.00175 -1.86415 D72 2.30775 -0.00001 -0.00091 -0.00082 -0.00173 2.30602 D73 0.22630 -0.00001 -0.00098 -0.00081 -0.00179 0.22452 D74 1.86239 0.00002 0.00083 0.00092 0.00176 1.86415 D75 -0.22631 0.00001 0.00098 0.00081 0.00179 -0.22452 D76 -2.30776 0.00001 0.00091 0.00082 0.00173 -2.30603 D77 -0.37784 0.00001 0.00169 0.00129 0.00298 -0.37487 D78 -2.43696 0.00001 0.00159 0.00148 0.00307 -2.43389 D79 1.73462 0.00003 0.00125 0.00187 0.00313 1.73774 D80 0.37785 -0.00001 -0.00169 -0.00129 -0.00298 0.37487 D81 2.43697 -0.00001 -0.00159 -0.00148 -0.00307 2.43389 D82 -1.73462 -0.00003 -0.00126 -0.00187 -0.00313 -1.73774 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005606 0.001800 NO RMS Displacement 0.000725 0.001200 YES Predicted change in Energy=-3.107779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733114 -1.294556 0.115635 2 1 0 -0.714147 -2.387804 0.149678 3 6 0 -0.627707 -0.669395 1.487221 4 1 0 -0.557932 -1.277798 2.384876 5 6 0 -0.627705 0.669354 1.487241 6 1 0 -0.557927 1.277729 2.384915 7 6 0 -0.733110 1.294556 0.115673 8 1 0 -0.714140 2.387803 0.149749 9 6 0 -2.039187 -0.777977 -0.556978 10 6 0 -2.039185 0.778002 -0.556955 11 1 0 -2.104148 -1.168502 -1.580533 12 1 0 -2.903862 -1.169731 -0.012918 13 1 0 -2.903858 1.169743 -0.012882 14 1 0 -2.104145 1.168558 -1.580498 15 6 0 0.434692 -0.776892 -0.761086 16 1 0 0.338943 -1.187780 -1.773774 17 6 0 0.434695 0.776915 -0.761063 18 1 0 0.338946 1.187833 -1.773739 19 8 0 1.723197 -1.143822 -0.275644 20 8 0 1.723201 1.143827 -0.275611 21 6 0 2.343570 -0.000007 0.276533 22 1 0 3.402706 -0.000004 -0.008264 23 1 0 2.247189 -0.000022 1.372046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 2.178130 2.510974 2.771576 3.356260 3.288404 13 H 3.286550 4.180598 3.288404 4.152478 2.771576 14 H 3.289911 4.192053 3.868958 4.909137 3.440945 15 C 1.549318 2.178155 2.489002 3.336658 2.876680 16 H 2.174988 2.499745 3.440526 4.255215 3.875251 17 C 2.534436 3.487798 2.876681 3.886398 2.489002 18 H 3.298681 4.194487 3.875251 4.917093 3.440526 19 O 2.491844 2.769303 2.976495 3.507116 3.452841 20 O 3.483141 4.312071 3.452842 4.259815 2.976497 21 C 3.341816 3.881663 3.277550 3.807436 3.277549 22 H 4.335461 4.761829 4.350722 4.800679 4.350722 23 H 3.483761 3.995648 2.954040 3.244570 2.954039 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555980 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 4.152478 3.286550 4.180598 1.094137 2.199388 13 H 3.356260 2.178130 2.510974 2.199388 1.094137 14 H 4.257605 2.184630 2.532277 2.200184 1.097449 15 C 3.886397 2.534436 3.487798 2.482285 2.929067 16 H 4.917093 3.298682 4.194487 2.702598 3.316691 17 C 3.336658 1.549318 2.178155 2.929067 2.482285 18 H 4.255216 2.174988 2.499745 3.316690 2.702597 19 O 4.259814 3.483140 4.312070 3.790584 4.234154 20 O 3.507118 2.491844 2.769303 4.234155 3.790584 21 C 3.807436 3.341815 3.881662 4.528636 4.528635 22 H 4.800679 4.335461 4.761828 5.524539 5.524539 23 H 3.244569 3.483760 3.995646 4.764385 4.764385 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926509 2.339474 0.000000 14 H 2.337060 2.926509 1.759819 0.000000 15 C 2.696398 3.443838 3.936384 3.301803 0.000000 16 H 2.450798 3.690085 4.378860 3.399759 1.097056 17 C 3.301803 3.936384 3.443838 2.696398 1.553808 18 H 3.399758 4.378859 3.690084 2.450797 2.212415 19 O 4.043751 4.634585 5.179891 4.658143 1.424969 20 O 4.658142 5.179891 4.634585 4.043750 2.363282 21 C 4.959463 5.384012 5.384011 4.959463 2.307384 22 H 5.844901 6.414132 6.414131 5.844901 3.159019 23 H 5.386762 5.460739 5.460738 5.386761 2.904983 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 2.040217 2.363282 3.097912 0.000000 20 O 3.097911 1.424969 2.040217 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730212 3.159019 3.730212 2.049527 2.049527 23 H 3.866310 2.904982 3.866310 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107857 2 1 0 -0.712561 -2.387804 0.142002 3 6 0 -0.632222 -0.669375 1.479901 4 1 0 -0.566539 -1.277765 2.377874 5 6 0 -0.632222 0.669373 1.479902 6 1 0 -0.566538 1.277762 2.377875 7 6 0 -0.731374 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142005 9 6 0 -2.034368 -0.777989 -0.570711 10 6 0 -2.034367 0.777990 -0.570709 11 1 0 -2.094661 -1.168528 -1.594546 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.094661 1.168531 -1.594544 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187806 -1.776646 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726696 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066123195 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000086 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709602 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000002108 -0.000024185 -0.000058757 2 1 0.000002364 0.000015237 0.000005302 3 6 0.000001420 0.000043763 0.000021319 4 1 0.000001154 -0.000010989 0.000005536 5 6 0.000001436 -0.000043764 0.000021322 6 1 0.000001154 0.000010989 0.000005534 7 6 0.000002100 0.000024192 -0.000058764 8 1 0.000002366 -0.000015239 0.000005303 9 6 -0.000011659 -0.000031730 0.000011107 10 6 -0.000011660 0.000031734 0.000011118 11 1 0.000003075 0.000002705 0.000004398 12 1 0.000009775 0.000003290 -0.000003650 13 1 0.000009773 -0.000003291 -0.000003652 14 1 0.000003075 -0.000002707 0.000004399 15 6 -0.000055699 0.000082386 -0.000014496 16 1 -0.000008485 0.000007021 0.000005080 17 6 -0.000055703 -0.000082389 -0.000014511 18 1 -0.000008483 -0.000007028 0.000005077 19 8 0.000045106 0.000011825 0.000043950 20 8 0.000045091 -0.000011810 0.000043973 21 6 -0.000004460 -0.000000009 -0.000061581 22 1 0.000015841 -0.000000006 0.000024744 23 1 0.000010308 0.000000003 -0.000002751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082389 RMS 0.000026921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067066 RMS 0.000011626 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.01D-07 DEPred=-3.11D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.86D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00366 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01840 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04474 0.04595 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05544 0.06536 0.06883 Eigenvalues --- 0.07567 0.07568 0.07741 0.07956 0.08392 Eigenvalues --- 0.08445 0.08785 0.09658 0.10147 0.10440 Eigenvalues --- 0.11750 0.12153 0.12471 0.14625 0.16000 Eigenvalues --- 0.16845 0.18528 0.20215 0.24231 0.24794 Eigenvalues --- 0.25538 0.25841 0.27423 0.28070 0.28583 Eigenvalues --- 0.30140 0.32887 0.32905 0.33014 0.33188 Eigenvalues --- 0.33195 0.33228 0.33339 0.33381 0.33894 Eigenvalues --- 0.34492 0.35086 0.35953 0.36215 0.36339 Eigenvalues --- 0.39117 0.39448 0.51252 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.19910962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13256 -0.03259 -0.19075 0.08487 0.00591 Iteration 1 RMS(Cart)= 0.00014830 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R7 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R8 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R9 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00001 -0.00005 2.94276 R11 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R12 2.94038 0.00002 0.00000 0.00008 0.00007 2.94045 R13 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R14 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R15 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R16 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R17 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R18 2.93627 -0.00007 -0.00021 -0.00012 -0.00034 2.93593 R19 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R20 2.07314 -0.00001 -0.00005 0.00003 -0.00002 2.07312 R21 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R22 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R23 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R24 2.07257 0.00001 -0.00006 0.00008 0.00002 2.07259 R25 2.07822 0.00000 -0.00011 0.00009 -0.00001 2.07820 A1 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A2 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A3 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A4 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A5 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A6 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A7 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A8 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A9 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A10 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A11 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A12 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A13 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A14 1.88949 0.00000 0.00000 0.00001 0.00001 1.88949 A15 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A16 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A17 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A18 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A21 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A22 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A23 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A26 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A27 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A28 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A29 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A30 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A31 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A32 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A33 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A34 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A35 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A36 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90861 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A43 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89817 0.00001 0.00002 0.00006 0.00008 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A47 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A48 1.89905 0.00002 0.00003 0.00010 0.00014 1.89919 A49 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.01529 0.00000 0.00005 -0.00009 -0.00004 -0.01533 D2 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12539 D3 2.13453 0.00000 0.00003 -0.00005 -0.00002 2.13452 D4 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D5 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D6 0.99704 -0.00001 0.00002 -0.00001 0.00001 0.99705 D7 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D8 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D9 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D10 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D11 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D12 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D13 -1.08160 0.00001 0.00005 0.00004 0.00010 -1.08150 D14 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D15 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D16 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D17 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D18 -1.06150 0.00000 0.00008 0.00001 0.00009 -1.06141 D19 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D20 -0.94625 0.00000 -0.00005 0.00000 -0.00005 -0.94630 D21 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D22 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D23 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D24 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D25 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D29 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D30 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D31 -0.99704 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D32 0.01529 0.00000 -0.00005 0.00009 0.00004 0.01533 D33 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D34 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D35 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D36 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D37 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D38 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D39 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D40 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D41 1.08160 -0.00001 -0.00005 -0.00004 -0.00010 1.08150 D42 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D43 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D44 0.94625 0.00000 0.00005 0.00000 0.00005 0.94630 D45 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D46 -1.09630 0.00000 -0.00003 0.00005 0.00002 -1.09629 D47 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D48 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D49 1.06150 0.00000 -0.00008 -0.00001 -0.00009 1.06141 D50 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D51 1.06475 0.00000 -0.00004 0.00005 0.00000 1.06475 D52 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D55 2.10975 0.00000 -0.00004 0.00000 -0.00004 2.10971 D56 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D57 2.06904 0.00000 -0.00001 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00004 0.00000 0.00003 -2.12047 D64 2.13731 0.00000 0.00004 -0.00010 -0.00007 2.13724 D65 2.12051 0.00000 -0.00004 0.00000 -0.00003 2.12047 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D68 -2.13731 0.00000 -0.00004 0.00010 0.00007 -2.13724 D69 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 -0.00031 -0.00014 -0.00046 -1.86461 D72 2.30602 -0.00001 -0.00030 -0.00010 -0.00040 2.30562 D73 0.22452 0.00000 -0.00026 -0.00016 -0.00042 0.22410 D74 1.86415 0.00001 0.00031 0.00014 0.00046 1.86460 D75 -0.22452 0.00000 0.00026 0.00016 0.00042 -0.22410 D76 -2.30603 0.00001 0.00030 0.00010 0.00040 -2.30562 D77 -0.37487 0.00001 0.00044 0.00027 0.00071 -0.37416 D78 -2.43389 -0.00001 0.00036 0.00008 0.00044 -2.43345 D79 1.73774 0.00000 0.00031 0.00028 0.00059 1.73834 D80 0.37487 -0.00001 -0.00044 -0.00027 -0.00071 0.37416 D81 2.43389 0.00001 -0.00036 -0.00008 -0.00044 2.43345 D82 -1.73774 0.00000 -0.00031 -0.00028 -0.00059 -1.73834 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.011850D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,15) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,15) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(5,7,10) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,17) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,10) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,7,17) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.2239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,10,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(7,10,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(1,15,16) 109.3555 -DE/DX = 0.0 ! ! A32 A(1,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(1,15,19) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(7,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,17,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 122.2998 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -57.749 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -122.8248 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 57.1264 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 54.7007 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 176.3722 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -66.9376 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) -61.971 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 59.7005 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 176.3907 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 59.0766 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -177.8496 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) -60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) -177.2902 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -54.2164 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) 62.8136 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) -61.0058 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) 62.068 -DE/DX = 0.0 ! ! D24 D(9,1,15,19) 179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.9498 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 59.5406 -DE/DX = 0.0 ! ! D41 D(17,7,10,9) 61.971 -DE/DX = 0.0 ! ! D42 D(17,7,10,13) -176.3907 -DE/DX = 0.0 ! ! D43 D(17,7,10,14) -59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 54.2163 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) 177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 60.8196 -DE/DX = 0.0 ! ! D50 D(10,7,17,15) -62.0681 -DE/DX = 0.0 ! ! D51 D(10,7,17,18) 61.0057 -DE/DX = 0.0 ! ! D52 D(10,7,17,20) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -120.8797 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.0 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 120.5731 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) 0.0 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) 122.4587 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -116.0452 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -122.4586 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 116.0453 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 132.1255 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 12.8638 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -12.8639 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -132.1256 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -21.4784 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -139.4517 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 99.5654 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 21.4784 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 139.4518 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -99.5653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733114 -1.294556 0.115635 2 1 0 -0.714147 -2.387804 0.149678 3 6 0 -0.627707 -0.669395 1.487221 4 1 0 -0.557932 -1.277798 2.384876 5 6 0 -0.627705 0.669354 1.487241 6 1 0 -0.557927 1.277729 2.384915 7 6 0 -0.733110 1.294556 0.115673 8 1 0 -0.714140 2.387803 0.149749 9 6 0 -2.039187 -0.777977 -0.556978 10 6 0 -2.039185 0.778002 -0.556955 11 1 0 -2.104148 -1.168502 -1.580533 12 1 0 -2.903862 -1.169731 -0.012918 13 1 0 -2.903858 1.169743 -0.012882 14 1 0 -2.104145 1.168558 -1.580498 15 6 0 0.434692 -0.776892 -0.761086 16 1 0 0.338943 -1.187780 -1.773774 17 6 0 0.434695 0.776915 -0.761063 18 1 0 0.338946 1.187833 -1.773739 19 8 0 1.723197 -1.143822 -0.275644 20 8 0 1.723201 1.143827 -0.275611 21 6 0 2.343570 -0.000007 0.276533 22 1 0 3.402706 -0.000004 -0.008264 23 1 0 2.247189 -0.000022 1.372046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 2.178130 2.510974 2.771576 3.356260 3.288404 13 H 3.286550 4.180598 3.288404 4.152478 2.771576 14 H 3.289911 4.192053 3.868958 4.909137 3.440945 15 C 1.549318 2.178155 2.489002 3.336658 2.876680 16 H 2.174988 2.499745 3.440526 4.255215 3.875251 17 C 2.534436 3.487798 2.876681 3.886398 2.489002 18 H 3.298681 4.194487 3.875251 4.917093 3.440526 19 O 2.491844 2.769303 2.976495 3.507116 3.452841 20 O 3.483141 4.312071 3.452842 4.259815 2.976497 21 C 3.341816 3.881663 3.277550 3.807436 3.277549 22 H 4.335461 4.761829 4.350722 4.800679 4.350722 23 H 3.483761 3.995648 2.954040 3.244570 2.954039 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555980 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 4.152478 3.286550 4.180598 1.094137 2.199388 13 H 3.356260 2.178130 2.510974 2.199388 1.094137 14 H 4.257605 2.184630 2.532277 2.200184 1.097449 15 C 3.886397 2.534436 3.487798 2.482285 2.929067 16 H 4.917093 3.298682 4.194487 2.702598 3.316691 17 C 3.336658 1.549318 2.178155 2.929067 2.482285 18 H 4.255216 2.174988 2.499745 3.316690 2.702597 19 O 4.259814 3.483140 4.312070 3.790584 4.234154 20 O 3.507118 2.491844 2.769303 4.234155 3.790584 21 C 3.807436 3.341815 3.881662 4.528636 4.528635 22 H 4.800679 4.335461 4.761828 5.524539 5.524539 23 H 3.244569 3.483760 3.995646 4.764385 4.764385 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926509 2.339474 0.000000 14 H 2.337060 2.926509 1.759819 0.000000 15 C 2.696398 3.443838 3.936384 3.301803 0.000000 16 H 2.450798 3.690085 4.378860 3.399759 1.097056 17 C 3.301803 3.936384 3.443838 2.696398 1.553808 18 H 3.399758 4.378859 3.690084 2.450797 2.212415 19 O 4.043751 4.634585 5.179891 4.658143 1.424969 20 O 4.658142 5.179891 4.634585 4.043750 2.363282 21 C 4.959463 5.384012 5.384011 4.959463 2.307384 22 H 5.844901 6.414132 6.414131 5.844901 3.159019 23 H 5.386762 5.460739 5.460738 5.386761 2.904983 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 2.040217 2.363282 3.097912 0.000000 20 O 3.097911 1.424969 2.040217 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730212 3.159019 3.730212 2.049527 2.049527 23 H 3.866310 2.904982 3.866310 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107857 2 1 0 -0.712561 -2.387804 0.142002 3 6 0 -0.632222 -0.669375 1.479901 4 1 0 -0.566539 -1.277765 2.377874 5 6 0 -0.632222 0.669373 1.479902 6 1 0 -0.566538 1.277762 2.377875 7 6 0 -0.731374 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142005 9 6 0 -2.034368 -0.777989 -0.570711 10 6 0 -2.034367 0.777990 -0.570709 11 1 0 -2.094661 -1.168528 -1.594546 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.094661 1.168531 -1.594544 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187806 -1.776646 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726696 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082385 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941697 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941697 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008008 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 10 C -0.043913 0.005288 -0.030771 -0.000116 -0.029883 0.003026 11 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 12 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 13 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 14 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 15 C 0.343218 -0.037270 -0.026687 0.002309 -0.028431 0.000063 16 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 17 C -0.048107 0.005480 -0.028431 0.000063 -0.026687 0.002309 18 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 19 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 20 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 22 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 23 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 7 8 9 10 11 12 1 C 0.008008 0.000148 0.327552 -0.043913 -0.036319 -0.025572 2 H 0.000148 0.000001 -0.036562 0.005288 -0.001858 -0.002562 3 C -0.045469 0.006232 -0.029883 -0.030771 0.005205 -0.004543 4 H 0.005446 -0.000137 0.003026 -0.000116 -0.000170 0.000506 5 C 0.360505 -0.036686 -0.030771 -0.029883 0.000968 0.002201 6 H -0.042708 -0.005661 -0.000116 0.003026 0.000018 -0.000009 7 C 5.082385 0.369219 -0.043913 0.327552 0.001133 0.001518 8 H 0.369219 0.606830 0.005288 -0.036562 -0.000157 -0.000133 9 C -0.043913 0.005288 5.111681 0.351543 0.360620 0.367222 10 C 0.327552 -0.036562 0.351543 5.111681 -0.032473 -0.030269 11 H 0.001133 -0.000157 0.360620 -0.032473 0.605967 -0.036783 12 H 0.001518 -0.000133 0.367222 -0.030269 -0.036783 0.583397 13 H -0.025572 -0.002562 -0.030269 0.367222 0.004279 -0.009863 14 H -0.036319 -0.001858 -0.032473 0.360620 -0.008683 0.004279 15 C -0.048107 0.005480 -0.033795 -0.016249 -0.005205 0.003783 16 H 0.002838 -0.000193 0.000160 0.000491 0.006535 -0.000230 17 C 0.343218 -0.037270 -0.016249 -0.033795 0.001435 0.000220 18 H -0.064674 -0.003932 0.000491 0.000160 -0.000441 0.000020 19 O 0.000024 -0.000065 0.002811 0.000215 0.000069 -0.000061 20 O -0.049861 0.000432 0.000215 0.002811 0.000001 0.000001 21 C 0.000408 -0.000365 -0.000047 -0.000047 -0.000008 0.000002 22 H -0.000444 -0.000004 0.000014 0.000014 0.000000 0.000000 23 H 0.002649 0.000090 -0.000086 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.001518 0.001133 0.343218 -0.064674 -0.048107 0.002838 2 H -0.000133 -0.000157 -0.037270 -0.003932 0.005480 -0.000193 3 C 0.002201 0.000968 -0.026687 0.005960 -0.028431 0.000872 4 H -0.000009 0.000018 0.002309 -0.000173 0.000063 0.000019 5 C -0.004543 0.005205 -0.028431 0.000872 -0.026687 0.005960 6 H 0.000506 -0.000170 0.000063 0.000019 0.002309 -0.000173 7 C -0.025572 -0.036319 -0.048107 0.002838 0.343218 -0.064674 8 H -0.002562 -0.001858 0.005480 -0.000193 -0.037270 -0.003932 9 C -0.030269 -0.032473 -0.033795 0.000160 -0.016249 0.000491 10 C 0.367222 0.360620 -0.016249 0.000491 -0.033795 0.000160 11 H 0.004279 -0.008683 -0.005205 0.006535 0.001435 -0.000441 12 H -0.009863 0.004279 0.003783 -0.000230 0.000220 0.000020 13 H 0.583397 -0.036783 0.000220 0.000020 0.003783 -0.000230 14 H -0.036783 0.605967 0.001435 -0.000441 -0.005205 0.006535 15 C 0.000220 0.001435 4.892630 0.365726 0.331143 -0.034798 16 H 0.000020 -0.000441 0.365726 0.627299 -0.034798 -0.005568 17 C 0.003783 -0.005205 0.331143 -0.034798 4.892630 0.365726 18 H -0.000230 0.006535 -0.034798 -0.005568 0.365726 0.627299 19 O 0.000001 0.000001 0.246287 -0.041649 -0.036361 0.002296 20 O -0.000061 0.000069 -0.036361 0.002296 0.246287 -0.041649 21 C 0.000002 -0.000008 -0.059602 0.006309 -0.059602 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H 0.000001 -0.000003 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.049861 0.000024 0.000408 -0.000444 0.002649 2 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 3 C 0.005344 -0.000935 0.001171 0.000368 0.001422 4 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 5 C -0.000935 0.005344 0.001171 0.000368 0.001422 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 16 H -0.041649 0.002296 0.006309 0.000260 -0.000527 17 C -0.036361 0.246287 -0.059602 0.003252 0.001235 18 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639607 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627349 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.147984 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147984 8 H 0.131865 9 C -0.276459 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.146875 14 H 0.135870 15 C 0.129724 16 H 0.133402 17 C 0.129724 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211411 22 H 0.138807 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476684 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7018 YYYY= -445.6100 ZZZZ= -349.6687 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066123195D+02 E-N=-2.515053753800D+03 KE= 4.960199763363D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RB3LYP|6-31G(d)|C9H12O2|SR2815|20- Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-0.7331144034,-1.294555538,0.115 6346219|H,-0.7141474765,-2.3878041875,0.1496777958|C,-0.6277069987,-0. 6693949369,1.4872208974|H,-0.5579315966,-1.2777975636,2.3848762958|C,- 0.6277047315,0.6693538659,1.4872409198|H,-0.5579272765,1.2777293866,2. 3849145318|C,-0.73311006,1.2945558592,0.115673365|H,-0.7141395049,2.38 78034288,0.1497492097|C,-2.0391872123,-0.7779773486,-0.5569781162|C,-2 .0391847005,0.7780021548,-0.5569546719|H,-2.1041482865,-1.1685019905,- 1.5805331018|H,-2.9038620947,-1.1697313878,-0.0129176207|H,-2.90385815 69,1.1697425783,-0.0128821064|H,-2.1041447856,1.168557879,-1.580497859 7|C,0.434692241,-0.7768924784,-0.7610861382|H,0.3389431655,-1.18778022 86,-1.7737737711|C,0.4346945891,0.7769151351,-0.7610632635|H,0.3389460 14,1.1878330494,-1.7737386938|O,1.7231973141,-1.1438224517,-0.27564385 91|O,1.7232012014,1.143826866,-0.2756113805|C,2.3435700517,-0.00000665 49,0.2765334382|H,3.4027059471,-0.0000043047,-0.0082635311|H,2.2471887 606,-0.0000221359,1.3720460383||Version=EM64W-G09RevD.01|State=1-A|HF= -500.5857096|RMSD=4.117e-009|RMSF=2.692e-005|Dipole=-0.6590061,0.00000 07,0.0376871|Quadrupole=-0.6949389,-1.3340646,2.0290036,-0.0000221,1.4 61329,-0.0000497|PG=C01 [X(C9H12O2)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 6 minutes 10.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:29:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=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=-5,75=-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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7331144034,-1.294555538,0.1156346219 H,0,-0.7141474765,-2.3878041875,0.1496777958 C,0,-0.6277069987,-0.6693949369,1.4872208974 H,0,-0.5579315966,-1.2777975636,2.3848762958 C,0,-0.6277047315,0.6693538659,1.4872409198 H,0,-0.5579272765,1.2777293866,2.3849145318 C,0,-0.73311006,1.2945558592,0.115673365 H,0,-0.7141395049,2.3878034288,0.1497492097 C,0,-2.0391872123,-0.7779773486,-0.5569781162 C,0,-2.0391847005,0.7780021548,-0.5569546719 H,0,-2.1041482865,-1.1685019905,-1.5805331018 H,0,-2.9038620947,-1.1697313878,-0.0129176207 H,0,-2.9038581569,1.1697425783,-0.0128821064 H,0,-2.1041447856,1.168557879,-1.5804978597 C,0,0.434692241,-0.7768924784,-0.7610861382 H,0,0.3389431655,-1.1877802286,-1.7737737711 C,0,0.4346945891,0.7769151351,-0.7610632635 H,0,0.338946014,1.1878330494,-1.7737386938 O,0,1.7231973141,-1.1438224517,-0.2756438591 O,0,1.7232012014,1.143826866,-0.2756113805 C,0,2.3435700517,-0.0000066549,0.2765334382 H,0,3.4027059471,-0.0000043047,-0.0082635311 H,0,2.2471887606,-0.0000221359,1.3720460383 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.5573 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3387 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0866 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.511 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(7,17) 1.5493 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.556 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0974 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0974 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0971 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5538 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.425 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0971 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.425 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0997 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.5825 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 111.069 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.7826 calculate D2E/DX2 analytically ! ! A4 A(3,1,9) 108.2597 calculate D2E/DX2 analytically ! ! A5 A(3,1,15) 108.8346 calculate D2E/DX2 analytically ! ! A6 A(9,1,15) 106.0766 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.5123 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 114.4405 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 124.0472 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.0472 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 114.4405 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 121.5123 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 112.5825 calculate D2E/DX2 analytically ! ! A14 A(5,7,10) 108.2596 calculate D2E/DX2 analytically ! ! A15 A(5,7,17) 108.8346 calculate D2E/DX2 analytically ! ! A16 A(8,7,10) 111.069 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 109.7826 calculate D2E/DX2 analytically ! ! A18 A(10,7,17) 106.0766 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 109.5384 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 109.2239 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 110.8463 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.98 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(7,10,9) 109.3728 calculate D2E/DX2 analytically ! ! A26 A(7,10,13) 109.2239 calculate D2E/DX2 analytically ! ! A27 A(7,10,14) 109.5384 calculate D2E/DX2 analytically ! ! A28 A(9,10,13) 110.98 calculate D2E/DX2 analytically ! ! A29 A(9,10,14) 110.8463 calculate D2E/DX2 analytically ! ! A30 A(13,10,14) 106.8328 calculate D2E/DX2 analytically ! ! A31 A(1,15,16) 109.3555 calculate D2E/DX2 analytically ! ! A32 A(1,15,17) 109.5188 calculate D2E/DX2 analytically ! ! A33 A(1,15,19) 113.7507 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 111.9965 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 107.2743 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 104.9214 calculate D2E/DX2 analytically ! ! A37 A(7,17,15) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(7,17,18) 109.3555 calculate D2E/DX2 analytically ! ! A39 A(7,17,20) 113.7507 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 104.9214 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 108.7574 calculate D2E/DX2 analytically ! ! A44 A(17,20,21) 108.7574 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0348 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8076 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8075 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5276 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8761 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.0752 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) 122.2998 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) -57.749 calculate D2E/DX2 analytically ! ! D5 D(15,1,3,4) -122.8248 calculate D2E/DX2 analytically ! ! D6 D(15,1,3,5) 57.1264 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 178.7878 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -59.5406 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 57.1495 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 54.7007 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 176.3722 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -66.9376 calculate D2E/DX2 analytically ! ! D13 D(15,1,9,10) -61.971 calculate D2E/DX2 analytically ! ! D14 D(15,1,9,11) 59.7005 calculate D2E/DX2 analytically ! ! D15 D(15,1,9,12) 176.3907 calculate D2E/DX2 analytically ! ! D16 D(2,1,15,16) 59.0766 calculate D2E/DX2 analytically ! ! D17 D(2,1,15,17) -177.8496 calculate D2E/DX2 analytically ! ! D18 D(2,1,15,19) -60.8196 calculate D2E/DX2 analytically ! ! D19 D(3,1,15,16) -177.2902 calculate D2E/DX2 analytically ! ! D20 D(3,1,15,17) -54.2164 calculate D2E/DX2 analytically ! ! D21 D(3,1,15,19) 62.8136 calculate D2E/DX2 analytically ! ! D22 D(9,1,15,16) -61.0058 calculate D2E/DX2 analytically ! ! D23 D(9,1,15,17) 62.068 calculate D2E/DX2 analytically ! ! D24 D(9,1,15,19) 179.098 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -179.9498 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.9498 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -179.0752 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,10) 57.749 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,17) -57.1264 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) 0.8761 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,10) -122.2998 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,17) 122.8248 calculate D2E/DX2 analytically ! ! D35 D(5,7,10,9) -54.7007 calculate D2E/DX2 analytically ! ! D36 D(5,7,10,13) 66.9376 calculate D2E/DX2 analytically ! ! D37 D(5,7,10,14) -176.3723 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,9) -178.7878 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,13) -57.1495 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,14) 59.5406 calculate D2E/DX2 analytically ! ! D41 D(17,7,10,9) 61.971 calculate D2E/DX2 analytically ! ! D42 D(17,7,10,13) -176.3907 calculate D2E/DX2 analytically ! ! D43 D(17,7,10,14) -59.7006 calculate D2E/DX2 analytically ! ! D44 D(5,7,17,15) 54.2163 calculate D2E/DX2 analytically ! ! D45 D(5,7,17,18) 177.2901 calculate D2E/DX2 analytically ! ! D46 D(5,7,17,20) -62.8136 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,15) 177.8495 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,18) -59.0767 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,20) 60.8196 calculate D2E/DX2 analytically ! ! D50 D(10,7,17,15) -62.0681 calculate D2E/DX2 analytically ! ! D51 D(10,7,17,18) 61.0057 calculate D2E/DX2 analytically ! ! D52 D(10,7,17,20) -179.098 calculate D2E/DX2 analytically ! ! D53 D(1,9,10,7) 0.0 calculate D2E/DX2 analytically ! ! D54 D(1,9,10,13) -120.573 calculate D2E/DX2 analytically ! ! D55 D(1,9,10,14) 120.8797 calculate D2E/DX2 analytically ! ! D56 D(11,9,10,7) -120.8797 calculate D2E/DX2 analytically ! ! D57 D(11,9,10,13) 118.5473 calculate D2E/DX2 analytically ! ! D58 D(11,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D59 D(12,9,10,7) 120.5731 calculate D2E/DX2 analytically ! ! D60 D(12,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D61 D(12,9,10,14) -118.5473 calculate D2E/DX2 analytically ! ! D62 D(1,15,17,7) 0.0 calculate D2E/DX2 analytically ! ! D63 D(1,15,17,18) -121.4961 calculate D2E/DX2 analytically ! ! D64 D(1,15,17,20) 122.4587 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,7) 121.4961 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) -116.0452 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,7) -122.4586 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) 116.0453 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 0.0001 calculate D2E/DX2 analytically ! ! D71 D(1,15,19,21) -106.8078 calculate D2E/DX2 analytically ! ! D72 D(16,15,19,21) 132.1255 calculate D2E/DX2 analytically ! ! D73 D(17,15,19,21) 12.8638 calculate D2E/DX2 analytically ! ! D74 D(7,17,20,21) 106.8077 calculate D2E/DX2 analytically ! ! D75 D(15,17,20,21) -12.8639 calculate D2E/DX2 analytically ! ! D76 D(18,17,20,21) -132.1256 calculate D2E/DX2 analytically ! ! D77 D(15,19,21,20) -21.4784 calculate D2E/DX2 analytically ! ! D78 D(15,19,21,22) -139.4517 calculate D2E/DX2 analytically ! ! D79 D(15,19,21,23) 99.5654 calculate D2E/DX2 analytically ! ! D80 D(17,20,21,19) 21.4784 calculate D2E/DX2 analytically ! ! D81 D(17,20,21,22) 139.4518 calculate D2E/DX2 analytically ! ! D82 D(17,20,21,23) -99.5653 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733114 -1.294556 0.115635 2 1 0 -0.714147 -2.387804 0.149678 3 6 0 -0.627707 -0.669395 1.487221 4 1 0 -0.557932 -1.277798 2.384876 5 6 0 -0.627705 0.669354 1.487241 6 1 0 -0.557927 1.277729 2.384915 7 6 0 -0.733110 1.294556 0.115673 8 1 0 -0.714140 2.387803 0.149749 9 6 0 -2.039187 -0.777977 -0.556978 10 6 0 -2.039185 0.778002 -0.556955 11 1 0 -2.104148 -1.168502 -1.580533 12 1 0 -2.903862 -1.169731 -0.012918 13 1 0 -2.903858 1.169743 -0.012882 14 1 0 -2.104145 1.168558 -1.580498 15 6 0 0.434692 -0.776892 -0.761086 16 1 0 0.338943 -1.187780 -1.773774 17 6 0 0.434695 0.776915 -0.761063 18 1 0 0.338946 1.187833 -1.773739 19 8 0 1.723197 -1.143822 -0.275644 20 8 0 1.723201 1.143827 -0.275611 21 6 0 2.343570 -0.000007 0.276533 22 1 0 3.402706 -0.000004 -0.008264 23 1 0 2.247189 -0.000022 1.372046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093943 0.000000 3 C 1.511021 2.179317 0.000000 4 H 2.276055 2.500526 1.086650 0.000000 5 C 2.397781 3.338078 1.338749 2.145231 0.000000 6 H 3.434672 4.296141 2.145231 2.555527 1.086650 7 C 2.589111 3.682566 2.397781 3.434672 1.511021 8 H 3.682566 4.775608 3.338078 4.296141 2.179317 9 C 1.557269 2.201508 2.486527 3.331433 2.875045 10 C 2.540412 3.503910 2.875045 3.882627 2.486527 11 H 2.184630 2.532278 3.440945 4.257605 3.868958 12 H 2.178130 2.510974 2.771576 3.356260 3.288404 13 H 3.286550 4.180598 3.288404 4.152478 2.771576 14 H 3.289911 4.192053 3.868958 4.909137 3.440945 15 C 1.549318 2.178155 2.489002 3.336658 2.876680 16 H 2.174988 2.499745 3.440526 4.255215 3.875251 17 C 2.534436 3.487798 2.876681 3.886398 2.489002 18 H 3.298681 4.194487 3.875251 4.917093 3.440526 19 O 2.491844 2.769303 2.976495 3.507116 3.452841 20 O 3.483141 4.312071 3.452842 4.259815 2.976497 21 C 3.341816 3.881663 3.277550 3.807436 3.277549 22 H 4.335461 4.761829 4.350722 4.800679 4.350722 23 H 3.483761 3.995648 2.954040 3.244570 2.954039 6 7 8 9 10 6 H 0.000000 7 C 2.276055 0.000000 8 H 2.500526 1.093943 0.000000 9 C 3.882627 2.540412 3.503910 0.000000 10 C 3.331433 1.557269 2.201508 1.555980 0.000000 11 H 4.909137 3.289911 4.192053 1.097449 2.200184 12 H 4.152478 3.286550 4.180598 1.094137 2.199388 13 H 3.356260 2.178130 2.510974 2.199388 1.094137 14 H 4.257605 2.184630 2.532277 2.200184 1.097449 15 C 3.886397 2.534436 3.487798 2.482285 2.929067 16 H 4.917093 3.298682 4.194487 2.702598 3.316691 17 C 3.336658 1.549318 2.178155 2.929067 2.482285 18 H 4.255216 2.174988 2.499745 3.316690 2.702597 19 O 4.259814 3.483140 4.312070 3.790584 4.234154 20 O 3.507118 2.491844 2.769303 4.234155 3.790584 21 C 3.807436 3.341815 3.881662 4.528636 4.528635 22 H 4.800679 4.335461 4.761828 5.524539 5.524539 23 H 3.244569 3.483760 3.995646 4.764385 4.764385 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.926509 2.339474 0.000000 14 H 2.337060 2.926509 1.759819 0.000000 15 C 2.696398 3.443838 3.936384 3.301803 0.000000 16 H 2.450798 3.690085 4.378860 3.399759 1.097056 17 C 3.301803 3.936384 3.443838 2.696398 1.553808 18 H 3.399758 4.378859 3.690084 2.450797 2.212415 19 O 4.043751 4.634585 5.179891 4.658143 1.424969 20 O 4.658142 5.179891 4.634585 4.043750 2.363282 21 C 4.959463 5.384012 5.384011 4.959463 2.307384 22 H 5.844901 6.414132 6.414131 5.844901 3.159019 23 H 5.386762 5.460739 5.460738 5.386761 2.904983 16 17 18 19 20 16 H 0.000000 17 C 2.212415 0.000000 18 H 2.375613 1.097056 0.000000 19 O 2.040217 2.363282 3.097912 0.000000 20 O 3.097911 1.424969 2.040217 2.287649 0.000000 21 C 3.103723 2.307384 3.103723 1.413533 1.413533 22 H 3.730212 3.159019 3.730212 2.049527 2.049527 23 H 3.866310 2.904982 3.866310 2.073096 2.073096 21 22 23 21 C 0.000000 22 H 1.096758 0.000000 23 H 1.099744 1.800132 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731374 -1.294556 0.107857 2 1 0 -0.712561 -2.387804 0.142002 3 6 0 -0.632222 -0.669375 1.479901 4 1 0 -0.566539 -1.277765 2.377874 5 6 0 -0.632222 0.669373 1.479902 6 1 0 -0.566538 1.277762 2.377875 7 6 0 -0.731374 1.294556 0.107859 8 1 0 -0.712560 2.387804 0.142005 9 6 0 -2.034368 -0.777989 -0.570711 10 6 0 -2.034367 0.777990 -0.570709 11 1 0 -2.094661 -1.168528 -1.594546 12 1 0 -2.901513 -1.169737 -0.030592 13 1 0 -2.901513 1.169737 -0.030590 14 1 0 -2.094661 1.168531 -1.594544 15 6 0 0.440417 -0.776903 -0.763538 16 1 0 0.349286 -1.187806 -1.776646 17 6 0 0.440417 0.776904 -0.763537 18 1 0 0.349286 1.187807 -1.776644 19 8 0 1.726696 -1.143825 -0.272221 20 8 0 1.726696 1.143825 -0.272221 21 6 0 2.344543 0.000000 0.282763 22 1 0 3.404966 0.000000 0.002798 23 1 0 2.243168 0.000000 1.377825 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406860 1.1622976 1.0592411 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066123195 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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 2\Endo_Product_OptFreq_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.585709602 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 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. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.22D-13 7.81D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.47D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 408 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70834 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38528 1.39304 1.47962 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56647 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04577 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28207 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45428 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81970 2.84354 2.87859 2.88833 2.93729 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41847 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.082384 0.369219 0.360505 -0.042708 -0.045469 0.005446 2 H 0.369219 0.606830 -0.036686 -0.005661 0.006232 -0.000137 3 C 0.360505 -0.036686 4.941698 0.367828 0.664726 -0.047095 4 H -0.042708 -0.005661 0.367828 0.592201 -0.047095 -0.006758 5 C -0.045469 0.006232 0.664726 -0.047095 4.941698 0.367828 6 H 0.005446 -0.000137 -0.047095 -0.006758 0.367828 0.592201 7 C 0.008008 0.000148 -0.045469 0.005446 0.360505 -0.042708 8 H 0.000148 0.000001 0.006232 -0.000137 -0.036686 -0.005661 9 C 0.327552 -0.036562 -0.029883 0.003026 -0.030771 -0.000116 10 C -0.043913 0.005288 -0.030771 -0.000116 -0.029883 0.003026 11 H -0.036319 -0.001858 0.005205 -0.000170 0.000968 0.000018 12 H -0.025572 -0.002562 -0.004543 0.000506 0.002201 -0.000009 13 H 0.001518 -0.000133 0.002201 -0.000009 -0.004543 0.000506 14 H 0.001133 -0.000157 0.000968 0.000018 0.005205 -0.000170 15 C 0.343218 -0.037270 -0.026687 0.002309 -0.028431 0.000063 16 H -0.064674 -0.003932 0.005960 -0.000173 0.000872 0.000019 17 C -0.048107 0.005480 -0.028431 0.000063 -0.026687 0.002309 18 H 0.002838 -0.000193 0.000872 0.000019 0.005960 -0.000173 19 O -0.049861 0.000432 0.005344 0.000132 -0.000935 -0.000027 20 O 0.000024 -0.000065 -0.000935 -0.000027 0.005344 0.000132 21 C 0.000408 -0.000365 0.001171 -0.000082 0.001171 -0.000082 22 H -0.000444 -0.000004 0.000368 -0.000003 0.000368 -0.000003 23 H 0.002649 0.000090 0.001422 0.000313 0.001422 0.000313 7 8 9 10 11 12 1 C 0.008008 0.000148 0.327552 -0.043913 -0.036319 -0.025572 2 H 0.000148 0.000001 -0.036562 0.005288 -0.001858 -0.002562 3 C -0.045469 0.006232 -0.029883 -0.030771 0.005205 -0.004543 4 H 0.005446 -0.000137 0.003026 -0.000116 -0.000170 0.000506 5 C 0.360505 -0.036686 -0.030771 -0.029883 0.000968 0.002201 6 H -0.042708 -0.005661 -0.000116 0.003026 0.000018 -0.000009 7 C 5.082384 0.369219 -0.043913 0.327552 0.001133 0.001518 8 H 0.369219 0.606830 0.005288 -0.036562 -0.000157 -0.000133 9 C -0.043913 0.005288 5.111681 0.351543 0.360620 0.367222 10 C 0.327552 -0.036562 0.351543 5.111681 -0.032473 -0.030269 11 H 0.001133 -0.000157 0.360620 -0.032473 0.605967 -0.036783 12 H 0.001518 -0.000133 0.367222 -0.030269 -0.036783 0.583397 13 H -0.025572 -0.002562 -0.030269 0.367222 0.004279 -0.009863 14 H -0.036319 -0.001858 -0.032473 0.360620 -0.008683 0.004279 15 C -0.048107 0.005480 -0.033795 -0.016249 -0.005205 0.003783 16 H 0.002838 -0.000193 0.000160 0.000491 0.006535 -0.000230 17 C 0.343218 -0.037270 -0.016249 -0.033795 0.001435 0.000220 18 H -0.064674 -0.003932 0.000491 0.000160 -0.000441 0.000020 19 O 0.000024 -0.000065 0.002811 0.000215 0.000069 -0.000061 20 O -0.049861 0.000432 0.000215 0.002811 0.000001 0.000001 21 C 0.000408 -0.000365 -0.000047 -0.000047 -0.000008 0.000002 22 H -0.000444 -0.000004 0.000014 0.000014 0.000000 0.000000 23 H 0.002649 0.000090 -0.000086 -0.000086 -0.000003 0.000001 13 14 15 16 17 18 1 C 0.001518 0.001133 0.343218 -0.064674 -0.048107 0.002838 2 H -0.000133 -0.000157 -0.037270 -0.003932 0.005480 -0.000193 3 C 0.002201 0.000968 -0.026687 0.005960 -0.028431 0.000872 4 H -0.000009 0.000018 0.002309 -0.000173 0.000063 0.000019 5 C -0.004543 0.005205 -0.028431 0.000872 -0.026687 0.005960 6 H 0.000506 -0.000170 0.000063 0.000019 0.002309 -0.000173 7 C -0.025572 -0.036319 -0.048107 0.002838 0.343218 -0.064674 8 H -0.002562 -0.001858 0.005480 -0.000193 -0.037270 -0.003932 9 C -0.030269 -0.032473 -0.033795 0.000160 -0.016249 0.000491 10 C 0.367222 0.360620 -0.016249 0.000491 -0.033795 0.000160 11 H 0.004279 -0.008683 -0.005205 0.006535 0.001435 -0.000441 12 H -0.009863 0.004279 0.003783 -0.000230 0.000220 0.000020 13 H 0.583397 -0.036783 0.000220 0.000020 0.003783 -0.000230 14 H -0.036783 0.605967 0.001435 -0.000441 -0.005205 0.006535 15 C 0.000220 0.001435 4.892630 0.365726 0.331143 -0.034798 16 H 0.000020 -0.000441 0.365726 0.627299 -0.034798 -0.005568 17 C 0.003783 -0.005205 0.331143 -0.034798 4.892630 0.365726 18 H -0.000230 0.006535 -0.034798 -0.005568 0.365726 0.627299 19 O 0.000001 0.000001 0.246287 -0.041649 -0.036361 0.002296 20 O -0.000061 0.000069 -0.036361 0.002296 0.246287 -0.041649 21 C 0.000002 -0.000008 -0.059602 0.006309 -0.059602 0.006309 22 H 0.000000 0.000000 0.003252 0.000260 0.003252 0.000260 23 H 0.000001 -0.000003 0.001235 -0.000527 0.001235 -0.000527 19 20 21 22 23 1 C -0.049861 0.000024 0.000408 -0.000444 0.002649 2 H 0.000432 -0.000065 -0.000365 -0.000004 0.000090 3 C 0.005344 -0.000935 0.001171 0.000368 0.001422 4 H 0.000132 -0.000027 -0.000082 -0.000003 0.000313 5 C -0.000935 0.005344 0.001171 0.000368 0.001422 6 H -0.000027 0.000132 -0.000082 -0.000003 0.000313 7 C 0.000024 -0.049861 0.000408 -0.000444 0.002649 8 H -0.000065 0.000432 -0.000365 -0.000004 0.000090 9 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 10 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 11 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 12 H -0.000061 0.000001 0.000002 0.000000 0.000001 13 H 0.000001 -0.000061 0.000002 0.000000 0.000001 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 C 0.246287 -0.036361 -0.059602 0.003252 0.001235 16 H -0.041649 0.002296 0.006309 0.000260 -0.000527 17 C -0.036361 0.246287 -0.059602 0.003252 0.001235 18 H 0.002296 -0.041649 0.006309 0.000260 -0.000527 19 O 8.247638 -0.048662 0.264797 -0.034084 -0.049626 20 O -0.048662 8.247638 0.264797 -0.034084 -0.049626 21 C 0.264797 0.264797 4.639606 0.364983 0.358832 22 H -0.034084 -0.034084 0.364983 0.627350 -0.069857 23 H -0.049626 -0.049626 0.358832 -0.069857 0.673620 Mulliken charges: 1 1 C -0.147983 2 H 0.131865 3 C -0.113998 4 H 0.131078 5 C -0.113998 6 H 0.131078 7 C -0.147983 8 H 0.131865 9 C -0.276459 10 C -0.276459 11 H 0.135870 12 H 0.146875 13 H 0.146875 14 H 0.135870 15 C 0.129723 16 H 0.133402 17 C 0.129723 18 H 0.133402 19 O -0.508716 20 O -0.508716 21 C 0.211412 22 H 0.138806 23 H 0.126467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016118 3 C 0.017080 5 C 0.017080 7 C -0.016118 9 C 0.006286 10 C 0.006286 15 C 0.263126 17 C 0.263126 19 O -0.508716 20 O -0.508716 21 C 0.476685 APT charges: 1 1 C 0.049084 2 H -0.043183 3 C -0.035101 4 H 0.011831 5 C -0.035101 6 H 0.011831 7 C 0.049084 8 H -0.043183 9 C 0.091033 10 C 0.091033 11 H -0.042335 12 H -0.040329 13 H -0.040329 14 H -0.042335 15 C 0.434933 16 H -0.070861 17 C 0.434933 18 H -0.070861 19 O -0.688287 20 O -0.688287 21 C 0.839480 22 H -0.079989 23 H -0.093061 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.005901 3 C -0.023270 5 C -0.023271 7 C 0.005901 9 C 0.008369 10 C 0.008369 15 C 0.364073 17 C 0.364073 19 O -0.688287 20 O -0.688287 21 C 0.666429 Electronic spatial extent (au): = 1343.1036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0882 Tot= 1.6778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9526 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9488 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3697 YYY= 0.0000 ZZZ= -1.2828 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2843 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7019 YYYY= -445.6100 ZZZZ= -349.6686 XXXY= 0.0000 XXXZ= 5.4142 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3192 ZZZY= 0.0000 XXYY= -250.0531 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066123195D+02 E-N=-2.515053751413D+03 KE= 4.960199754799D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.205 0.000 141.886 5.895 0.000 125.786 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 --- -5.8774 0.0006 0.0008 0.0014 8.7541 9.6998 Low frequencies --- 82.0108 179.8823 221.6573 Diagonal vibrational polarizability: 11.8381932 3.6653983 7.4603848 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 -- 82.0106 179.8777 221.6569 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0566 6.1511 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 2 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 3 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 4 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 5 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 6 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 7 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 8 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 9 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 10 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 11 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 12 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 13 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 14 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 15 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 16 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 17 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 18 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 19 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 20 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0801 340.8105 349.4035 Red. masses -- 4.2792 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9143 0.1466 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 2 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 3 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 4 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 5 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 6 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 7 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 8 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 9 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 10 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 11 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 12 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 13 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 15 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 16 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 17 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 18 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 19 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.19 0.00 0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8104 568.3997 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2705 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.05 -0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 2 1 0.01 0.05 -0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 3 6 0.26 0.03 -0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 4 1 0.52 0.00 -0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 5 6 -0.26 0.03 0.05 -0.03 0.00 0.00 0.14 0.16 0.14 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 0.29 0.03 0.22 7 6 -0.13 0.05 0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 8 1 -0.01 0.05 0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 9 6 0.09 0.12 0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 10 6 -0.09 0.12 -0.01 0.19 0.01 0.07 0.04 -0.08 0.04 11 1 0.05 0.12 0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 12 1 0.15 0.06 0.06 0.18 0.02 0.08 0.10 -0.07 0.19 13 1 -0.15 0.06 -0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 14 1 -0.05 0.12 -0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 15 6 0.08 -0.07 -0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 16 1 0.15 -0.04 -0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 17 6 -0.08 -0.07 0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 18 1 -0.15 -0.04 0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 19 8 0.05 -0.10 0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 20 8 -0.05 -0.10 -0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 21 6 0.00 -0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3392 652.8397 733.9134 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 2 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 3 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 4 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 5 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 6 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 7 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 8 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 9 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 10 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 11 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 12 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 13 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 14 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 15 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 16 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 17 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 18 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 19 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 20 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 21 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.3298 791.6755 812.5851 Red. masses -- 7.1263 2.1583 4.8431 Frc consts -- 2.3262 0.7970 1.8841 IR Inten -- 3.8496 4.4203 6.3665 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 2 1 0.13 0.05 -0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 3 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 4 1 0.36 -0.03 -0.06 0.02 0.07 0.05 0.18 0.04 0.13 5 6 -0.08 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 6 1 0.36 0.03 -0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 7 6 0.02 -0.05 -0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 8 1 0.13 -0.05 -0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 9 6 0.06 0.00 0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 10 6 0.06 0.00 0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 11 1 0.01 -0.01 0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 12 1 0.08 0.02 0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 13 1 0.08 -0.02 0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 14 1 0.01 0.01 0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 15 6 -0.08 0.14 -0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 16 1 0.00 0.01 0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 17 6 -0.08 -0.14 -0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 18 1 0.00 -0.01 0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 19 8 -0.05 0.40 -0.03 0.02 0.03 0.02 0.18 -0.14 0.04 20 8 -0.05 -0.40 -0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 21 6 0.15 0.00 0.13 0.04 0.00 0.03 0.00 -0.03 0.00 22 1 0.12 0.00 -0.04 0.04 0.00 0.00 0.00 0.30 0.00 23 1 0.40 0.00 0.18 0.09 0.00 0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.7067 859.3938 865.8209 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1447 9.1978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 -0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 2 1 -0.08 0.12 -0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 3 6 0.00 0.01 -0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 4 1 -0.04 -0.02 -0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 5 6 0.00 -0.01 -0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 6 1 -0.04 0.02 -0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 7 6 -0.03 -0.12 -0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 8 1 -0.08 -0.12 -0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 9 6 0.02 0.09 0.11 0.03 -0.05 0.01 0.10 0.13 0.00 10 6 0.02 -0.09 0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 11 1 0.37 0.35 -0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 12 1 -0.04 -0.24 -0.23 0.09 -0.12 0.06 0.11 0.34 0.17 13 1 -0.04 0.24 -0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 14 1 0.37 -0.35 -0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 15 6 0.00 0.06 0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 16 1 -0.05 0.13 0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 17 6 0.00 -0.06 0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 18 1 -0.05 -0.13 0.05 0.15 -0.23 -0.26 0.02 0.17 0.00 19 8 0.00 -0.03 -0.01 0.02 0.01 -0.02 0.02 0.02 0.00 20 8 0.00 0.03 -0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 21 6 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 -0.05 0.00 -0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2200 959.8043 971.3696 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2337 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 2 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 3 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 4 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 5 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 6 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 7 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 8 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 9 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 10 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 11 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 12 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 13 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 14 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 15 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 16 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 17 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 18 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 19 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6207 1003.2432 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1212 9.9727 3.6445 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.02 0.07 0.01 0.02 0.09 -0.08 0.08 2 1 0.17 0.05 -0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 3 6 0.02 -0.02 0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 4 1 -0.08 0.05 0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 5 6 -0.02 -0.02 -0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 6 1 0.08 0.05 -0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 7 6 -0.05 0.05 0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 8 1 -0.17 0.05 0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 9 6 0.00 -0.01 -0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 10 6 0.00 -0.01 0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 11 1 -0.25 0.02 -0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 12 1 0.14 -0.01 0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 13 1 -0.14 -0.01 -0.14 0.01 0.11 -0.01 0.22 0.14 0.17 14 1 0.25 0.02 0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 15 6 -0.11 -0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 16 1 -0.39 -0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 0.01 17 6 0.11 -0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 18 1 0.39 -0.01 0.00 0.27 0.19 0.13 0.13 0.05 -0.01 19 8 -0.05 -0.11 -0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 20 8 0.05 -0.11 0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 21 6 0.00 0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 23 1 0.00 0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6198 1055.8811 Red. masses -- 3.8593 2.7356 2.4473 Frc consts -- 2.4359 1.7790 1.6075 IR Inten -- 0.7103 7.1448 8.9833 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 2 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 3 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 4 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 5 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 6 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 7 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 8 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 9 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 10 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 11 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 12 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 13 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 14 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 15 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 16 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 17 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 18 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 19 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 20 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 28 29 30 A A A Frequencies -- 1108.6999 1114.8400 1140.4468 Red. masses -- 6.9740 1.7387 2.7903 Frc consts -- 5.0508 1.2732 2.1382 IR Inten -- 18.0122 0.1833 165.7608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 2 1 -0.25 -0.02 0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 3 6 0.03 0.00 -0.03 -0.01 0.03 0.01 0.01 0.00 0.00 4 1 -0.02 0.07 0.02 0.01 0.18 0.11 -0.02 0.03 0.02 5 6 -0.03 0.00 0.03 0.01 0.03 -0.01 0.01 0.00 0.00 6 1 0.02 0.07 -0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 7 6 0.06 -0.02 0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 8 1 0.25 -0.02 -0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 9 6 -0.01 -0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 10 6 0.01 -0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 11 1 0.00 -0.05 0.01 0.26 0.10 0.05 0.03 -0.02 0.02 12 1 -0.04 0.04 -0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 13 1 0.04 0.04 0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 14 1 0.00 -0.05 -0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 15 6 0.37 0.03 0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 16 1 0.23 0.23 0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 17 6 -0.37 0.03 -0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 18 1 -0.23 0.23 -0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 19 8 -0.18 -0.08 -0.11 0.00 0.00 -0.02 0.11 0.05 0.11 20 8 0.18 -0.08 0.11 0.00 0.00 0.02 0.11 -0.05 0.11 21 6 0.00 0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 -0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 -0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8560 1175.9775 1195.8852 Red. masses -- 1.0374 1.3438 1.7400 Frc consts -- 0.8123 1.0949 1.4661 IR Inten -- 1.5714 14.4076 112.9448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 2 1 -0.07 0.01 -0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 3 6 0.00 0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 0.00 4 1 0.02 0.49 0.31 0.02 0.10 0.05 0.03 0.10 0.05 5 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 6 1 0.02 -0.49 0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 7 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 8 1 -0.07 -0.01 -0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 9 6 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 10 6 -0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 11 1 0.07 -0.13 0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 12 1 0.06 -0.09 0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 13 1 0.06 0.09 0.03 0.16 0.23 0.08 0.13 0.19 0.06 14 1 0.07 0.13 0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 15 6 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 16 1 -0.05 -0.15 0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 18 1 -0.05 0.15 0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 19 8 -0.01 -0.01 -0.01 -0.04 0.01 0.02 0.09 0.01 0.03 20 8 -0.01 0.01 -0.01 -0.04 -0.01 0.02 0.09 -0.01 0.03 21 6 0.00 0.00 0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 -0.02 0.00 -0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 0.05 0.00 0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2290 1223.0206 1262.4160 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6958 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 2 1 0.21 0.04 0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 3 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 0.03 0.01 5 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 0.03 -0.01 7 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 8 1 0.21 -0.04 0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 9 6 0.05 -0.03 -0.01 0.00 0.00 0.00 0.06 0.01 -0.04 10 6 0.05 0.03 -0.01 0.00 0.00 0.00 -0.06 0.01 0.04 11 1 -0.30 0.40 -0.15 0.00 0.01 0.00 0.06 -0.30 0.08 12 1 0.10 -0.06 0.05 0.00 -0.01 0.00 -0.09 0.38 -0.01 13 1 0.10 0.06 0.05 0.00 -0.01 0.00 0.09 0.38 0.01 14 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 -0.06 -0.30 -0.08 15 6 0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 16 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 0.10 -0.17 0.03 17 6 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 0.02 0.02 0.01 0.01 -0.09 -0.03 -0.10 -0.17 -0.03 19 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 -0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1271.8312 1284.1743 1326.5208 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 2 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 3 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 4 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 5 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 6 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 7 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 8 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 9 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 10 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 11 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 12 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 13 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 14 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 15 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 16 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 17 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 18 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 19 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 20 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2451 1357.9296 1359.2498 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5664 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 0.04 0.01 -0.10 2 1 0.09 0.00 0.26 0.22 -0.01 0.13 -0.19 0.03 0.42 3 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 -0.03 0.02 4 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 0.09 0.10 5 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 -0.03 -0.02 6 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 0.09 -0.10 7 6 0.01 -0.01 0.02 -0.03 0.02 0.00 -0.04 0.01 0.10 8 1 -0.09 0.00 -0.26 0.22 0.01 0.13 0.19 0.03 -0.42 9 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 0.04 -0.04 0.02 10 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 -0.04 -0.04 -0.02 11 1 0.20 -0.27 0.09 0.15 -0.16 0.07 0.01 0.00 0.00 12 1 0.20 -0.31 0.11 0.19 -0.20 0.12 -0.20 0.33 -0.11 13 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 0.20 0.33 0.11 14 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 -0.01 0.00 0.00 15 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 -0.05 0.02 0.03 16 1 0.10 -0.16 0.06 0.52 -0.11 0.03 0.24 -0.09 0.05 17 6 0.01 0.03 0.01 -0.04 -0.03 0.01 0.05 0.02 -0.03 18 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 -0.24 -0.09 -0.05 19 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 20 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 0.01 -0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.11 0.00 43 44 45 A A A Frequencies -- 1369.1239 1377.1693 1416.8267 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 2 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 3 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 5 6 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 6 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 7 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 8 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 9 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 10 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 11 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 12 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 13 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 14 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 15 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 16 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 17 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 18 1 -0.53 -0.02 0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 19 8 -0.03 -0.02 -0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.9340 1457.1112 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9669 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.09 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 2 1 0.00 0.04 -0.23 0.04 0.00 -0.01 0.01 -0.01 0.01 3 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 0.01 4 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 -0.03 -0.01 5 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 6 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 -0.03 0.01 7 6 -0.01 0.04 -0.09 0.01 0.00 0.01 0.01 -0.01 0.01 8 1 0.00 0.04 0.23 -0.04 0.00 0.01 -0.01 -0.01 -0.01 9 6 0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 -0.04 -0.02 10 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 11 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 0.42 0.24 -0.13 12 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 0.13 0.24 0.41 13 1 0.01 0.07 -0.04 0.02 0.00 0.03 -0.13 0.24 -0.41 14 1 0.08 0.19 0.07 0.01 -0.02 -0.01 -0.42 0.24 0.13 15 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 0.01 0.00 0.00 16 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 -0.04 -0.01 0.01 17 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 -0.01 0.00 0.00 18 1 -0.35 0.18 0.10 0.21 0.08 0.01 0.04 -0.01 -0.01 19 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 20 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 0.01 0.00 23 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 0.02 0.00 49 50 51 A A A Frequencies -- 1536.8574 1580.6847 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5872 1.2299 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 -0.06 0.00 2 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.02 -0.07 -0.28 3 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.45 0.05 4 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 -0.12 -0.41 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.45 0.05 6 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.12 -0.41 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 8 1 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.02 0.07 -0.28 9 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 10 6 -0.04 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 1 0.42 0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 12 1 0.12 0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 13 1 0.12 -0.24 0.41 0.00 0.00 0.00 0.03 0.00 0.06 14 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 0.07 0.00 -0.01 15 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 0.00 16 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.02 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 18 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 -0.05 0.02 0.01 19 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 -0.01 0.00 -0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 -0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0876 3042.4302 3046.0034 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7825 1.1449 32.8099 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 0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 9 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.02 -0.03 10 6 0.00 0.00 0.00 0.01 -0.02 0.03 0.01 -0.02 0.03 11 1 0.00 0.00 0.00 0.02 0.17 0.46 0.02 0.15 0.42 12 1 0.00 0.00 0.00 0.13 0.06 -0.10 0.14 0.06 -0.10 13 1 0.00 0.00 0.00 -0.13 0.06 0.10 -0.14 0.06 0.10 14 1 0.00 0.00 0.00 -0.02 0.17 -0.46 -0.02 0.15 -0.42 15 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 16 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 0.03 0.19 0.47 17 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.02 0.04 18 1 0.00 -0.01 0.04 0.04 -0.18 0.44 -0.03 0.19 -0.47 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9054 3061.7886 3075.8386 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0196 102.5450 88.4811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 9 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 10 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 11 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 12 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 13 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 14 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 15 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 16 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 17 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 18 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.12 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.4875 3098.4028 3099.9981 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4495 68.3982 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 2 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 7 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 8 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 9 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 10 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 11 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 12 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 13 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 14 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2457 3185.5564 3207.7025 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5178 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 4 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 5 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 6 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 9 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 0.10 -0.26 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 1 0.00 -0.01 -0.02 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 1 0.00 0.01 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379681552.735961703.80588 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50111 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.80 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.12 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.50 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.23 4425.44 4450.83 4457.90 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150357D-76 -76.822875 -176.891207 Total V=0 0.147900D+16 15.169968 34.930141 Vib (Bot) 0.372496D-90 -90.428879 -208.220189 Vib (Bot) 1 0.251039D+01 0.399741 0.920439 Vib (Bot) 2 0.111664D+01 0.047915 0.110327 Vib (Bot) 3 0.891765D+00 -0.049749 -0.114552 Vib (Bot) 4 0.885542D+00 -0.052791 -0.121555 Vib (Bot) 5 0.544554D+00 -0.263959 -0.607787 Vib (Bot) 6 0.528246D+00 -0.277164 -0.638193 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345566D+00 -0.461469 -1.062571 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366407D+02 1.563964 3.601160 Vib (V=0) 1 0.305970D+01 0.485679 1.118317 Vib (V=0) 2 0.172348D+01 0.236405 0.544343 Vib (V=0) 3 0.152237D+01 0.182521 0.420270 Vib (V=0) 4 0.151695D+01 0.180971 0.416701 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002114 -0.000024197 -0.000058780 2 1 0.000002361 0.000015252 0.000005306 3 6 0.000001418 0.000043678 0.000021304 4 1 0.000001157 -0.000010982 0.000005542 5 6 0.000001434 -0.000043688 0.000021311 6 1 0.000001158 0.000010986 0.000005544 7 6 0.000002103 0.000024205 -0.000058796 8 1 0.000002363 -0.000015250 0.000005308 9 6 -0.000011640 -0.000031759 0.000011114 10 6 -0.000011642 0.000031760 0.000011123 11 1 0.000003071 0.000002708 0.000004398 12 1 0.000009763 0.000003291 -0.000003647 13 1 0.000009761 -0.000003290 -0.000003648 14 1 0.000003071 -0.000002709 0.000004399 15 6 -0.000055702 0.000082366 -0.000014469 16 1 -0.000008488 0.000007021 0.000005070 17 6 -0.000055705 -0.000082371 -0.000014485 18 1 -0.000008487 -0.000007027 0.000005066 19 8 0.000045123 0.000011859 0.000043967 20 8 0.000045108 -0.000011842 0.000043990 21 6 -0.000004501 -0.000000011 -0.000061597 22 1 0.000015844 -0.000000006 0.000024744 23 1 0.000010317 0.000000004 -0.000002762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082371 RMS 0.000026921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067054 RMS 0.000011626 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 65.17 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015474 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R4 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R7 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R8 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R9 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R10 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R11 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R12 2.94038 0.00002 0.00000 0.00012 0.00012 2.94050 R13 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R14 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R15 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R16 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R17 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R18 2.93627 -0.00007 0.00000 -0.00041 -0.00041 2.93587 R19 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R20 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R21 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R22 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R23 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R24 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R25 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 A1 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A2 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A3 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A4 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A5 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A6 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A7 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A8 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A9 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A10 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A11 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A12 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A13 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A14 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A15 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A16 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A17 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A18 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A21 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A22 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A23 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A26 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A27 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A28 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A29 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A30 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A31 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A32 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A33 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A34 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A35 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A36 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A44 1.89817 0.00001 0.00000 0.00006 0.00006 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A47 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A48 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A49 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D2 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D3 2.13453 0.00000 0.00000 -0.00005 -0.00005 2.13448 D4 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D5 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D6 0.99704 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D7 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D8 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D9 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D10 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D11 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D12 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D13 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D14 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D15 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D16 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D17 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D18 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D19 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D20 -0.94625 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D21 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D22 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D23 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D24 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D25 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D29 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D30 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D31 -0.99704 0.00001 0.00000 0.00003 0.00003 -0.99702 D32 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D33 -2.13453 0.00000 0.00000 0.00005 0.00005 -2.13448 D34 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D35 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D36 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D37 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D38 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D39 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D40 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D41 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D42 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D43 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D44 0.94625 0.00000 0.00000 0.00003 0.00003 0.94628 D45 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D46 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D47 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D48 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D49 1.06150 0.00000 0.00000 -0.00013 -0.00013 1.06137 D50 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D51 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D52 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D55 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D56 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D57 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D60 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D61 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D62 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D63 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D64 2.13731 0.00000 0.00000 -0.00006 -0.00006 2.13724 D65 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D66 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D67 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D68 -2.13731 0.00000 0.00000 0.00006 0.00006 -2.13724 D69 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.86415 -0.00001 0.00000 -0.00048 -0.00048 -1.86462 D72 2.30602 -0.00001 0.00000 -0.00040 -0.00040 2.30562 D73 0.22452 0.00000 0.00000 -0.00041 -0.00041 0.22410 D74 1.86415 0.00001 0.00000 0.00048 0.00048 1.86462 D75 -0.22452 0.00000 0.00000 0.00041 0.00041 -0.22410 D76 -2.30603 0.00001 0.00000 0.00040 0.00040 -2.30562 D77 -0.37487 0.00001 0.00000 0.00070 0.00070 -0.37417 D78 -2.43389 -0.00001 0.00000 0.00039 0.00039 -2.43351 D79 1.73774 0.00000 0.00000 0.00064 0.00064 1.73839 D80 0.37487 -0.00001 0.00000 -0.00070 -0.00070 0.37417 D81 2.43389 0.00001 0.00000 -0.00039 -0.00039 2.43351 D82 -1.73774 0.00000 0.00000 -0.00064 -0.00064 -1.73839 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001317 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-6.164265D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0939 -DE/DX = 0.0 ! ! R2 R(1,3) 1.511 -DE/DX = 0.0 ! ! R3 R(1,9) 1.5573 -DE/DX = 0.0 ! ! R4 R(1,15) 1.5493 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3387 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0866 -DE/DX = 0.0 ! ! R8 R(5,7) 1.511 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0939 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5573 -DE/DX = 0.0 ! ! R11 R(7,17) 1.5493 -DE/DX = 0.0 ! ! R12 R(9,10) 1.556 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0974 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0941 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0941 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0974 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0971 -DE/DX = 0.0 ! ! R18 R(15,17) 1.5538 -DE/DX = -0.0001 ! ! R19 R(15,19) 1.425 -DE/DX = 0.0001 ! ! R20 R(17,18) 1.0971 -DE/DX = 0.0 ! ! R21 R(17,20) 1.425 -DE/DX = 0.0001 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.5825 -DE/DX = 0.0 ! ! A2 A(2,1,9) 111.069 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.7826 -DE/DX = 0.0 ! ! A4 A(3,1,9) 108.2597 -DE/DX = 0.0 ! ! A5 A(3,1,15) 108.8346 -DE/DX = 0.0 ! ! A6 A(9,1,15) 106.0766 -DE/DX = 0.0 ! ! A7 A(1,3,4) 121.5123 -DE/DX = 0.0 ! ! A8 A(1,3,5) 114.4405 -DE/DX = 0.0 ! ! A9 A(4,3,5) 124.0472 -DE/DX = 0.0 ! ! A10 A(3,5,6) 124.0472 -DE/DX = 0.0 ! ! A11 A(3,5,7) 114.4405 -DE/DX = 0.0 ! ! A12 A(6,5,7) 121.5123 -DE/DX = 0.0 ! ! A13 A(5,7,8) 112.5825 -DE/DX = 0.0 ! ! A14 A(5,7,10) 108.2596 -DE/DX = 0.0 ! ! A15 A(5,7,17) 108.8346 -DE/DX = 0.0 ! ! A16 A(8,7,10) 111.069 -DE/DX = 0.0 ! ! A17 A(8,7,17) 109.7826 -DE/DX = 0.0 ! ! A18 A(10,7,17) 106.0766 -DE/DX = 0.0 ! ! A19 A(1,9,10) 109.3728 -DE/DX = 0.0 ! ! A20 A(1,9,11) 109.5384 -DE/DX = 0.0 ! ! A21 A(1,9,12) 109.2239 -DE/DX = 0.0 ! ! A22 A(10,9,11) 110.8463 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.98 -DE/DX = 0.0 ! ! A24 A(11,9,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(7,10,9) 109.3728 -DE/DX = 0.0 ! ! A26 A(7,10,13) 109.2239 -DE/DX = 0.0 ! ! A27 A(7,10,14) 109.5384 -DE/DX = 0.0 ! ! A28 A(9,10,13) 110.98 -DE/DX = 0.0 ! ! A29 A(9,10,14) 110.8463 -DE/DX = 0.0 ! ! A30 A(13,10,14) 106.8328 -DE/DX = 0.0 ! ! A31 A(1,15,16) 109.3555 -DE/DX = 0.0 ! ! A32 A(1,15,17) 109.5188 -DE/DX = 0.0 ! ! A33 A(1,15,19) 113.7507 -DE/DX = 0.0 ! ! A34 A(16,15,17) 111.9965 -DE/DX = 0.0 ! ! A35 A(16,15,19) 107.2743 -DE/DX = 0.0 ! ! A36 A(17,15,19) 104.9214 -DE/DX = 0.0 ! ! A37 A(7,17,15) 109.5188 -DE/DX = 0.0 ! ! A38 A(7,17,18) 109.3555 -DE/DX = 0.0 ! ! A39 A(7,17,20) 113.7507 -DE/DX = 0.0 ! ! A40 A(15,17,18) 111.9965 -DE/DX = 0.0 ! ! A41 A(15,17,20) 104.9214 -DE/DX = 0.0 ! ! A42 A(18,17,20) 107.2743 -DE/DX = 0.0 ! ! A43 A(15,19,21) 108.7574 -DE/DX = 0.0 ! ! A44 A(17,20,21) 108.7574 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0348 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8076 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5276 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8075 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5276 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.8761 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.0752 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 122.2998 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -57.749 -DE/DX = 0.0 ! ! D5 D(15,1,3,4) -122.8248 -DE/DX = 0.0 ! ! D6 D(15,1,3,5) 57.1264 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 178.7878 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -59.5406 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 57.1495 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 54.7007 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 176.3722 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -66.9376 -DE/DX = 0.0 ! ! D13 D(15,1,9,10) -61.971 -DE/DX = 0.0 ! ! D14 D(15,1,9,11) 59.7005 -DE/DX = 0.0 ! ! D15 D(15,1,9,12) 176.3907 -DE/DX = 0.0 ! ! D16 D(2,1,15,16) 59.0766 -DE/DX = 0.0 ! ! D17 D(2,1,15,17) -177.8496 -DE/DX = 0.0 ! ! D18 D(2,1,15,19) -60.8196 -DE/DX = 0.0 ! ! D19 D(3,1,15,16) -177.2902 -DE/DX = 0.0 ! ! D20 D(3,1,15,17) -54.2164 -DE/DX = 0.0 ! ! D21 D(3,1,15,19) 62.8136 -DE/DX = 0.0 ! ! D22 D(9,1,15,16) -61.0058 -DE/DX = 0.0 ! ! D23 D(9,1,15,17) 62.068 -DE/DX = 0.0 ! ! D24 D(9,1,15,19) 179.098 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) -179.9498 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) 179.9498 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) -179.0752 -DE/DX = 0.0 ! ! D30 D(3,5,7,10) 57.749 -DE/DX = 0.0 ! ! D31 D(3,5,7,17) -57.1264 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) 0.8761 -DE/DX = 0.0 ! ! D33 D(6,5,7,10) -122.2998 -DE/DX = 0.0 ! ! D34 D(6,5,7,17) 122.8248 -DE/DX = 0.0 ! ! D35 D(5,7,10,9) -54.7007 -DE/DX = 0.0 ! ! D36 D(5,7,10,13) 66.9376 -DE/DX = 0.0 ! ! D37 D(5,7,10,14) -176.3723 -DE/DX = 0.0 ! ! D38 D(8,7,10,9) -178.7878 -DE/DX = 0.0 ! ! D39 D(8,7,10,13) -57.1495 -DE/DX = 0.0 ! ! D40 D(8,7,10,14) 59.5406 -DE/DX = 0.0 ! ! D41 D(17,7,10,9) 61.971 -DE/DX = 0.0 ! ! D42 D(17,7,10,13) -176.3907 -DE/DX = 0.0 ! ! D43 D(17,7,10,14) -59.7006 -DE/DX = 0.0 ! ! D44 D(5,7,17,15) 54.2163 -DE/DX = 0.0 ! ! D45 D(5,7,17,18) 177.2901 -DE/DX = 0.0 ! ! D46 D(5,7,17,20) -62.8136 -DE/DX = 0.0 ! ! D47 D(8,7,17,15) 177.8495 -DE/DX = 0.0 ! ! D48 D(8,7,17,18) -59.0767 -DE/DX = 0.0 ! ! D49 D(8,7,17,20) 60.8196 -DE/DX = 0.0 ! ! D50 D(10,7,17,15) -62.0681 -DE/DX = 0.0 ! ! D51 D(10,7,17,18) 61.0057 -DE/DX = 0.0 ! ! D52 D(10,7,17,20) -179.098 -DE/DX = 0.0 ! ! D53 D(1,9,10,7) 0.0 -DE/DX = 0.0 ! ! D54 D(1,9,10,13) -120.573 -DE/DX = 0.0 ! ! D55 D(1,9,10,14) 120.8797 -DE/DX = 0.0 ! ! D56 D(11,9,10,7) -120.8797 -DE/DX = 0.0 ! ! D57 D(11,9,10,13) 118.5473 -DE/DX = 0.0 ! ! D58 D(11,9,10,14) 0.0 -DE/DX = 0.0 ! ! D59 D(12,9,10,7) 120.5731 -DE/DX = 0.0 ! ! D60 D(12,9,10,13) 0.0 -DE/DX = 0.0 ! ! D61 D(12,9,10,14) -118.5473 -DE/DX = 0.0 ! ! D62 D(1,15,17,7) 0.0 -DE/DX = 0.0 ! ! D63 D(1,15,17,18) -121.4961 -DE/DX = 0.0 ! ! D64 D(1,15,17,20) 122.4587 -DE/DX = 0.0 ! ! D65 D(16,15,17,7) 121.4961 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) -116.0452 -DE/DX = 0.0 ! ! D68 D(19,15,17,7) -122.4586 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) 116.0453 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) 0.0001 -DE/DX = 0.0 ! ! D71 D(1,15,19,21) -106.8078 -DE/DX = 0.0 ! ! D72 D(16,15,19,21) 132.1255 -DE/DX = 0.0 ! ! D73 D(17,15,19,21) 12.8638 -DE/DX = 0.0 ! ! D74 D(7,17,20,21) 106.8077 -DE/DX = 0.0 ! ! D75 D(15,17,20,21) -12.8639 -DE/DX = 0.0 ! ! D76 D(18,17,20,21) -132.1256 -DE/DX = 0.0 ! ! D77 D(15,19,21,20) -21.4784 -DE/DX = 0.0 ! ! D78 D(15,19,21,22) -139.4517 -DE/DX = 0.0 ! ! D79 D(15,19,21,23) 99.5654 -DE/DX = 0.0 ! ! D80 D(17,20,21,19) 21.4784 -DE/DX = 0.0 ! ! D81 D(17,20,21,22) 139.4518 -DE/DX = 0.0 ! ! D82 D(17,20,21,23) -99.5653 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RB3LYP|6-31G(d)|C9H12O2|SR2815|20- Feb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-0.7331144034,-1.294555538,0.11 56346219|H,-0.7141474765,-2.3878041875,0.1496777958|C,-0.6277069987,-0 .6693949369,1.4872208974|H,-0.5579315966,-1.2777975636,2.3848762958|C, -0.6277047315,0.6693538659,1.4872409198|H,-0.5579272765,1.2777293866,2 .3849145318|C,-0.73311006,1.2945558592,0.115673365|H,-0.7141395049,2.3 878034288,0.1497492097|C,-2.0391872123,-0.7779773486,-0.5569781162|C,- 2.0391847005,0.7780021548,-0.5569546719|H,-2.1041482865,-1.1685019905, -1.5805331018|H,-2.9038620947,-1.1697313878,-0.0129176207|H,-2.9038581 569,1.1697425783,-0.0128821064|H,-2.1041447856,1.168557879,-1.58049785 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0002474,-0.00001032,0.,0.00000276|||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 9 minutes 14.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:38:20 2018.