Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercis e 2\endo rerun\endoproduct_631_cyy113.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 -2.72446 0.01548 0. C -2.84756 0.64792 -1.37047 C -2.84804 -1.95682 -1.3719 C -2.72485 -1.32589 -0.00073 H -2.64638 0.65389 0.86532 H -2.6472 -1.9653 0.8639 C -1.69608 0.12517 -2.27239 C -1.69606 -1.43348 -2.27294 H -2.83117 -3.06291 -1.32685 H -2.8303 1.75396 -1.32425 C -4.16413 -1.42717 -2.00726 H -4.27999 -1.81845 -3.03174 H -5.02577 -1.81017 -1.43223 C -4.16404 0.11941 -2.00606 H -4.28046 0.51232 -3.02982 H -5.02529 0.50159 -1.42986 H -1.71849 -1.88755 -3.2812 H -1.71919 0.58005 -3.28032 O -0.40088 0.4976 -1.75359 O -0.40136 -1.80649 -1.75317 C 0.20176 -0.65447 -1.1348 H -0.01666 -0.65446 -0.05767 H 1.26474 -0.65454 -1.4108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 estimate D2E/DX2 ! ! R2 R(1,4) 1.3414 estimate D2E/DX2 ! ! R3 R(1,5) 1.0782 estimate D2E/DX2 ! ! R4 R(2,7) 1.5533 estimate D2E/DX2 ! ! R5 R(2,10) 1.1071 estimate D2E/DX2 ! ! R6 R(2,14) 1.5545 estimate D2E/DX2 ! ! R7 R(3,4) 1.5144 estimate D2E/DX2 ! ! R8 R(3,8) 1.5533 estimate D2E/DX2 ! ! R9 R(3,9) 1.1071 estimate D2E/DX2 ! ! R10 R(3,11) 1.5544 estimate D2E/DX2 ! ! R11 R(4,6) 1.0782 estimate D2E/DX2 ! ! R12 R(7,8) 1.5586 estimate D2E/DX2 ! ! R13 R(7,18) 1.1061 estimate D2E/DX2 ! ! R14 R(7,19) 1.4441 estimate D2E/DX2 ! ! R15 R(8,17) 1.106 estimate D2E/DX2 ! ! R16 R(8,20) 1.4441 estimate D2E/DX2 ! ! R17 R(11,12) 1.1028 estimate D2E/DX2 ! ! R18 R(11,13) 1.1044 estimate D2E/DX2 ! ! R19 R(11,14) 1.5466 estimate D2E/DX2 ! ! R20 R(14,15) 1.1027 estimate D2E/DX2 ! ! R21 R(14,16) 1.1045 estimate D2E/DX2 ! ! R22 R(19,21) 1.4399 estimate D2E/DX2 ! ! R23 R(20,21) 1.4399 estimate D2E/DX2 ! ! R24 R(21,22) 1.099 estimate D2E/DX2 ! ! R25 R(21,23) 1.0982 estimate D2E/DX2 ! ! A1 A(2,1,4) 114.6523 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.0069 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.3408 estimate D2E/DX2 ! ! A4 A(1,2,7) 108.9456 estimate D2E/DX2 ! ! A5 A(1,2,10) 112.2203 estimate D2E/DX2 ! ! A6 A(1,2,14) 107.2699 estimate D2E/DX2 ! ! A7 A(7,2,10) 110.4204 estimate D2E/DX2 ! ! A8 A(7,2,14) 106.0204 estimate D2E/DX2 ! ! A9 A(10,2,14) 111.7106 estimate D2E/DX2 ! ! A10 A(4,3,8) 108.9364 estimate D2E/DX2 ! ! A11 A(4,3,9) 112.2195 estimate D2E/DX2 ! ! A12 A(4,3,11) 107.2775 estimate D2E/DX2 ! ! A13 A(8,3,9) 110.42 estimate D2E/DX2 ! ! A14 A(8,3,11) 106.0221 estimate D2E/DX2 ! ! A15 A(9,3,11) 111.7118 estimate D2E/DX2 ! ! A16 A(1,4,3) 114.6544 estimate D2E/DX2 ! ! A17 A(1,4,6) 126.3413 estimate D2E/DX2 ! ! A18 A(3,4,6) 119.0042 estimate D2E/DX2 ! ! A19 A(2,7,8) 109.6803 estimate D2E/DX2 ! ! A20 A(2,7,18) 112.0395 estimate D2E/DX2 ! ! A21 A(2,7,19) 111.6841 estimate D2E/DX2 ! ! A22 A(8,7,18) 114.2638 estimate D2E/DX2 ! ! A23 A(8,7,19) 104.9524 estimate D2E/DX2 ! ! A24 A(18,7,19) 103.8896 estimate D2E/DX2 ! ! A25 A(3,8,7) 109.6759 estimate D2E/DX2 ! ! A26 A(3,8,17) 112.0513 estimate D2E/DX2 ! ! A27 A(3,8,20) 111.6588 estimate D2E/DX2 ! ! A28 A(7,8,17) 114.2595 estimate D2E/DX2 ! ! A29 A(7,8,20) 104.9622 estimate D2E/DX2 ! ! A30 A(17,8,20) 103.9012 estimate D2E/DX2 ! ! A31 A(3,11,12) 110.3518 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.242 estimate D2E/DX2 ! ! A33 A(3,11,14) 109.8987 estimate D2E/DX2 ! ! A34 A(12,11,13) 106.1822 estimate D2E/DX2 ! ! A35 A(12,11,14) 110.8268 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.2688 estimate D2E/DX2 ! ! A37 A(2,14,11) 109.8988 estimate D2E/DX2 ! ! A38 A(2,14,15) 110.3567 estimate D2E/DX2 ! ! A39 A(2,14,16) 109.2353 estimate D2E/DX2 ! ! A40 A(11,14,15) 110.8288 estimate D2E/DX2 ! ! A41 A(11,14,16) 110.2665 estimate D2E/DX2 ! ! A42 A(15,14,16) 106.1841 estimate D2E/DX2 ! ! A43 A(7,19,21) 108.8691 estimate D2E/DX2 ! ! A44 A(8,20,21) 108.871 estimate D2E/DX2 ! ! A45 A(19,21,20) 106.2765 estimate D2E/DX2 ! ! A46 A(19,21,22) 109.7543 estimate D2E/DX2 ! ! A47 A(19,21,23) 107.2859 estimate D2E/DX2 ! ! A48 A(20,21,22) 109.7345 estimate D2E/DX2 ! ! A49 A(20,21,23) 107.3041 estimate D2E/DX2 ! ! A50 A(22,21,23) 116.0183 estimate D2E/DX2 ! ! D1 D(4,1,2,7) -56.6899 estimate D2E/DX2 ! ! D2 D(4,1,2,10) -179.2857 estimate D2E/DX2 ! ! D3 D(4,1,2,14) 57.6582 estimate D2E/DX2 ! ! D4 D(5,1,2,7) 123.3039 estimate D2E/DX2 ! ! D5 D(5,1,2,10) 0.7081 estimate D2E/DX2 ! ! D6 D(5,1,2,14) -122.3479 estimate D2E/DX2 ! ! D7 D(2,1,4,3) 0.0116 estimate D2E/DX2 ! ! D8 D(2,1,4,6) 179.997 estimate D2E/DX2 ! ! D9 D(5,1,4,3) -179.9818 estimate D2E/DX2 ! ! D10 D(5,1,4,6) 0.0036 estimate D2E/DX2 ! ! D11 D(1,2,7,8) 53.7467 estimate D2E/DX2 ! ! D12 D(1,2,7,18) -178.2555 estimate D2E/DX2 ! ! D13 D(1,2,7,19) -62.1728 estimate D2E/DX2 ! ! D14 D(10,2,7,8) 177.4188 estimate D2E/DX2 ! ! D15 D(10,2,7,18) -54.5835 estimate D2E/DX2 ! ! D16 D(10,2,7,19) 61.4992 estimate D2E/DX2 ! ! D17 D(14,2,7,8) -61.4117 estimate D2E/DX2 ! ! D18 D(14,2,7,18) 66.5861 estimate D2E/DX2 ! ! D19 D(14,2,7,19) -177.3312 estimate D2E/DX2 ! ! D20 D(1,2,14,11) -54.7702 estimate D2E/DX2 ! ! D21 D(1,2,14,15) -177.294 estimate D2E/DX2 ! ! D22 D(1,2,14,16) 66.3252 estimate D2E/DX2 ! ! D23 D(7,2,14,11) 61.5254 estimate D2E/DX2 ! ! D24 D(7,2,14,15) -60.9984 estimate D2E/DX2 ! ! D25 D(7,2,14,16) -177.3792 estimate D2E/DX2 ! ! D26 D(10,2,14,11) -178.1403 estimate D2E/DX2 ! ! D27 D(10,2,14,15) 59.3359 estimate D2E/DX2 ! ! D28 D(10,2,14,16) -57.0449 estimate D2E/DX2 ! ! D29 D(8,3,4,1) 56.6826 estimate D2E/DX2 ! ! D30 D(8,3,4,6) -123.304 estimate D2E/DX2 ! ! D31 D(9,3,4,1) 179.2708 estimate D2E/DX2 ! ! D32 D(9,3,4,6) -0.7158 estimate D2E/DX2 ! ! D33 D(11,3,4,1) -57.6669 estimate D2E/DX2 ! ! D34 D(11,3,4,6) 122.3465 estimate D2E/DX2 ! ! D35 D(4,3,8,7) -53.785 estimate D2E/DX2 ! ! D36 D(4,3,8,17) 178.2173 estimate D2E/DX2 ! ! D37 D(4,3,8,20) 62.1288 estimate D2E/DX2 ! ! D38 D(9,3,8,7) -177.4496 estimate D2E/DX2 ! ! D39 D(9,3,8,17) 54.5527 estimate D2E/DX2 ! ! D40 D(9,3,8,20) -61.5358 estimate D2E/DX2 ! ! D41 D(11,3,8,7) 61.3786 estimate D2E/DX2 ! ! D42 D(11,3,8,17) -66.619 estimate D2E/DX2 ! ! D43 D(11,3,8,20) 177.2925 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 177.2505 estimate D2E/DX2 ! ! D45 D(4,3,11,13) -66.3699 estimate D2E/DX2 ! ! D46 D(4,3,11,14) 54.7325 estimate D2E/DX2 ! ! D47 D(8,3,11,12) 60.961 estimate D2E/DX2 ! ! D48 D(8,3,11,13) 177.3406 estimate D2E/DX2 ! ! D49 D(8,3,11,14) -61.557 estimate D2E/DX2 ! ! D50 D(9,3,11,12) -59.3745 estimate D2E/DX2 ! ! D51 D(9,3,11,13) 57.0051 estimate D2E/DX2 ! ! D52 D(9,3,11,14) 178.1075 estimate D2E/DX2 ! ! D53 D(2,7,8,3) 0.0284 estimate D2E/DX2 ! ! D54 D(2,7,8,17) 126.7898 estimate D2E/DX2 ! ! D55 D(2,7,8,20) -120.0563 estimate D2E/DX2 ! ! D56 D(18,7,8,3) -126.7242 estimate D2E/DX2 ! ! D57 D(18,7,8,17) 0.0373 estimate D2E/DX2 ! ! D58 D(18,7,8,20) 113.1912 estimate D2E/DX2 ! ! D59 D(19,7,8,3) 120.1397 estimate D2E/DX2 ! ! D60 D(19,7,8,17) -113.0989 estimate D2E/DX2 ! ! D61 D(19,7,8,20) 0.055 estimate D2E/DX2 ! ! D62 D(2,7,19,21) 103.8513 estimate D2E/DX2 ! ! D63 D(8,7,19,21) -14.9197 estimate D2E/DX2 ! ! D64 D(18,7,19,21) -135.1973 estimate D2E/DX2 ! ! D65 D(3,8,20,21) -103.9294 estimate D2E/DX2 ! ! D66 D(7,8,20,21) 14.8288 estimate D2E/DX2 ! ! D67 D(17,8,20,21) 135.1112 estimate D2E/DX2 ! ! D68 D(3,11,14,2) 0.0266 estimate D2E/DX2 ! ! D69 D(3,11,14,15) 122.2708 estimate D2E/DX2 ! ! D70 D(3,11,14,16) -120.4473 estimate D2E/DX2 ! ! D71 D(12,11,14,2) -122.2099 estimate D2E/DX2 ! ! D72 D(12,11,14,15) 0.0343 estimate D2E/DX2 ! ! D73 D(12,11,14,16) 117.3162 estimate D2E/DX2 ! ! D74 D(13,11,14,2) 120.5102 estimate D2E/DX2 ! ! D75 D(13,11,14,15) -117.2456 estimate D2E/DX2 ! ! D76 D(13,11,14,16) 0.0363 estimate D2E/DX2 ! ! D77 D(7,19,21,20) 24.4389 estimate D2E/DX2 ! ! D78 D(7,19,21,22) -94.1558 estimate D2E/DX2 ! ! D79 D(7,19,21,23) 138.9822 estimate D2E/DX2 ! ! D80 D(8,20,21,19) -24.4 estimate D2E/DX2 ! ! D81 D(8,20,21,22) 94.2077 estimate D2E/DX2 ! ! D82 D(8,20,21,23) -138.9309 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 -2.724458 0.015480 0.000000 2 6 0 -2.847555 0.647923 -1.370468 3 6 0 -2.848036 -1.956818 -1.371898 4 6 0 -2.724849 -1.325885 -0.000731 5 1 0 -2.646381 0.653893 0.865318 6 1 0 -2.647199 -1.965303 0.863901 7 6 0 -1.696081 0.125166 -2.272387 8 6 0 -1.696055 -1.433477 -2.272938 9 1 0 -2.831166 -3.062911 -1.326853 10 1 0 -2.830302 1.753958 -1.324252 11 6 0 -4.164129 -1.427173 -2.007263 12 1 0 -4.279988 -1.818446 -3.031736 13 1 0 -5.025766 -1.810172 -1.432225 14 6 0 -4.164035 0.119413 -2.006059 15 1 0 -4.280455 0.512322 -3.029819 16 1 0 -5.025291 0.501587 -1.429859 17 1 0 -1.718491 -1.887550 -3.281197 18 1 0 -1.719188 0.580046 -3.280320 19 8 0 -0.400877 0.497605 -1.753591 20 8 0 -0.401364 -1.806487 -1.753173 21 6 0 0.201759 -0.654473 -1.134795 22 1 0 -0.016660 -0.654459 -0.057672 23 1 0 1.264740 -0.654543 -1.410795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514371 0.000000 3 C 2.405688 2.604741 0.000000 4 C 1.341365 2.405650 1.514381 0.000000 5 H 1.078166 2.244826 3.444069 2.162341 0.000000 6 H 2.162359 3.444052 2.244817 1.078181 2.619197 7 C 2.496664 1.553263 2.544118 2.885192 3.320815 8 C 2.885019 2.544136 1.553325 2.496581 3.887015 9 H 3.353866 3.711126 1.107138 2.187958 4.319073 10 H 2.187956 1.107135 3.711124 3.353843 2.457272 11 C 2.860595 2.538680 1.554450 2.471428 3.858253 12 H 3.869675 3.300705 2.196519 3.442102 4.895729 13 H 3.268072 3.284912 2.183495 2.752804 4.124536 14 C 2.471327 1.554483 2.538651 2.860329 3.291466 15 H 3.442061 2.196596 3.301087 3.869663 4.226385 16 H 2.752204 2.183455 3.284441 3.267123 3.309116 17 H 3.924251 3.369613 2.219480 3.477022 4.951111 18 H 3.477039 2.219314 3.369281 3.924236 4.248700 19 O 2.950687 2.481051 3.486900 3.434892 3.453317 20 O 3.433649 3.486322 2.480761 2.949680 4.236752 21 C 3.209259 3.324168 3.324691 3.209662 3.718088 22 H 2.790038 3.381360 3.382310 2.790760 3.078819 23 H 4.284037 4.313817 4.314204 4.284367 4.710580 6 7 8 9 10 6 H 0.000000 7 C 3.887285 0.000000 8 C 3.320734 1.558643 0.000000 9 H 2.457232 3.513728 2.199684 0.000000 10 H 4.319079 2.199632 3.513725 4.816870 0.000000 11 C 3.291541 2.927680 2.482340 2.217067 3.516418 12 H 4.226530 3.321267 2.720420 2.560157 4.216534 13 H 3.309659 3.941853 3.454804 2.529175 4.187451 14 C 3.857914 2.482289 2.928074 3.516397 2.217080 15 H 4.895631 2.720769 3.322368 4.216968 2.559993 16 H 4.123373 3.454734 3.941962 4.186937 2.529340 17 H 4.248574 2.251494 1.106016 2.537514 4.280927 18 H 4.951219 1.106065 2.251584 4.280615 2.537488 19 O 4.238295 1.444096 2.382496 4.331938 2.768548 20 O 3.452256 2.382679 1.444132 2.768445 4.331337 21 C 3.718820 2.346007 2.346042 3.877640 3.876832 22 H 3.080153 2.886734 2.886978 3.915725 3.914240 23 H 4.711221 3.180684 3.180619 4.752234 4.751603 11 12 13 14 15 11 C 0.000000 12 H 1.102752 0.000000 13 H 1.104434 1.764848 0.000000 14 C 1.546586 2.195622 2.189786 0.000000 15 H 2.195631 2.330769 2.915780 1.102731 0.000000 16 H 2.189774 2.916169 2.311760 1.104457 1.764871 17 H 2.795711 2.574543 3.789822 3.410948 3.519408 18 H 3.409888 3.517422 4.479069 2.795210 2.574379 19 O 4.234523 4.695237 5.178678 3.790531 4.084128 20 O 3.790362 4.083943 4.635527 4.234470 4.696174 21 C 4.518766 5.003926 5.362007 4.518646 5.004275 22 H 4.647525 5.326902 5.321298 4.647129 5.326817 23 H 5.515918 5.892888 6.395811 5.515881 5.893386 16 17 18 19 20 16 H 0.000000 17 H 4.479995 0.000000 18 H 3.789549 2.467596 0.000000 19 O 4.635733 3.123884 2.018822 0.000000 20 O 5.178073 2.018973 3.124800 2.304092 0.000000 21 C 5.361491 3.132871 3.133265 1.439917 1.439891 22 H 5.320312 3.848098 3.848125 2.085909 2.085639 23 H 6.395427 3.730734 3.731375 2.054077 2.054288 21 22 23 21 C 0.000000 22 H 1.099045 0.000000 23 H 1.098228 1.863579 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 -0.600620 0.669891 1.470108 2 6 0 -0.723717 1.302334 0.099640 3 6 0 -0.724198 -1.302407 0.098210 4 6 0 -0.601011 -0.671474 1.469377 5 1 0 -0.522543 1.308304 2.335426 6 1 0 -0.523361 -1.310892 2.334009 7 6 0 0.427757 0.779577 -0.802279 8 6 0 0.427783 -0.779066 -0.802830 9 1 0 -0.707328 -2.408500 0.143255 10 1 0 -0.706464 2.408369 0.145856 11 6 0 -2.040291 -0.772762 -0.537155 12 1 0 -2.156150 -1.164035 -1.561628 13 1 0 -2.901928 -1.155761 0.037883 14 6 0 -2.040197 0.773824 -0.535951 15 1 0 -2.156617 1.166733 -1.559711 16 1 0 -2.901453 1.155998 0.040249 17 1 0 0.405347 -1.233139 -1.811089 18 1 0 0.404650 1.234457 -1.810212 19 8 0 1.722961 1.152016 -0.283483 20 8 0 1.722474 -1.152076 -0.283065 21 6 0 2.325597 -0.000062 0.335313 22 1 0 2.107178 -0.000048 1.412436 23 1 0 3.388578 -0.000132 0.059313 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269699 1.1689701 1.0615562 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 673.3978847289 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= 8.89D-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=164757679. 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) = -500.580890084 A.U. after 13 cycles NFock= 13 Conv=0.33D-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 -19.14336 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06223 -0.97498 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63565 -0.60870 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49653 -0.49608 -0.47690 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42451 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38818 -0.38002 -0.37523 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30649 -0.30443 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09035 0.11845 0.12092 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14089 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16434 0.18111 0.18347 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20976 0.22030 0.22512 0.23268 0.23913 Alpha virt. eigenvalues -- 0.25366 0.28706 0.30579 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48274 0.50693 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53518 0.56052 0.56511 0.58066 0.59862 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64229 0.65560 Alpha virt. eigenvalues -- 0.68560 0.68663 0.70673 0.73102 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80419 0.81912 0.82141 0.84075 Alpha virt. eigenvalues -- 0.84228 0.85030 0.85275 0.85970 0.86770 Alpha virt. eigenvalues -- 0.88538 0.89105 0.90077 0.91518 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95283 0.97225 0.98334 1.01666 Alpha virt. eigenvalues -- 1.06263 1.10889 1.11573 1.14436 1.17300 Alpha virt. eigenvalues -- 1.19062 1.21362 1.26269 1.28298 1.30348 Alpha virt. eigenvalues -- 1.39413 1.39425 1.47807 1.48992 1.50922 Alpha virt. eigenvalues -- 1.58533 1.62196 1.64344 1.68475 1.70446 Alpha virt. eigenvalues -- 1.70814 1.71069 1.74896 1.75290 1.76028 Alpha virt. eigenvalues -- 1.80418 1.82718 1.83029 1.86335 1.86748 Alpha virt. eigenvalues -- 1.92175 1.95436 1.96248 1.96583 1.98466 Alpha virt. eigenvalues -- 2.02642 2.03326 2.05959 2.06116 2.10109 Alpha virt. eigenvalues -- 2.10346 2.13525 2.20949 2.21996 2.22750 Alpha virt. eigenvalues -- 2.24041 2.27068 2.29009 2.30061 2.36056 Alpha virt. eigenvalues -- 2.39373 2.40475 2.43587 2.43880 2.46794 Alpha virt. eigenvalues -- 2.47784 2.54223 2.59415 2.61437 2.65741 Alpha virt. eigenvalues -- 2.66301 2.69374 2.69574 2.70084 2.74811 Alpha virt. eigenvalues -- 2.77584 2.84215 2.86885 2.89208 2.92710 Alpha virt. eigenvalues -- 2.97418 3.13479 4.00064 4.17348 4.18047 Alpha virt. eigenvalues -- 4.26862 4.30016 4.42954 4.43194 4.56433 Alpha virt. eigenvalues -- 4.56629 4.71902 4.98234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947618 0.358610 -0.042514 0.660065 0.369108 -0.046763 2 C 0.358610 5.078318 0.006080 -0.042521 -0.044148 0.005173 3 C -0.042514 0.006080 5.078248 0.358586 0.005174 -0.044144 4 C 0.660065 -0.042521 0.358586 4.947571 -0.046767 0.369105 5 H 0.369108 -0.044148 0.005174 -0.046767 0.589127 -0.006059 6 H -0.046763 0.005173 -0.044144 0.369105 -0.006059 0.589123 7 C -0.026550 0.340587 -0.047069 -0.027353 0.002319 0.000099 8 C -0.027338 -0.047085 0.340633 -0.026563 0.000099 0.002318 9 H 0.005949 0.000119 0.369027 -0.036209 -0.000128 -0.005898 10 H -0.036213 0.369025 0.000119 0.005950 -0.005897 -0.000128 11 C -0.031489 -0.043298 0.324314 -0.031771 -0.000074 0.003129 12 H 0.000990 0.001159 -0.035469 0.005333 0.000019 -0.000189 13 H 0.002183 0.001588 -0.025608 -0.004830 -0.000019 0.000595 14 C -0.031787 0.324298 -0.043307 -0.031490 0.003128 -0.000074 15 H 0.005333 -0.035452 0.001165 0.000990 -0.000189 0.000019 16 H -0.004829 -0.025625 0.001580 0.002188 0.000596 -0.000019 17 H 0.000678 0.002815 -0.057011 0.005471 0.000017 -0.000168 18 H 0.005469 -0.057034 0.002810 0.000678 -0.000168 0.000017 19 O 0.005831 -0.050790 0.000034 -0.001079 0.000197 -0.000030 20 O -0.001085 0.000019 -0.050842 0.005859 -0.000030 0.000197 21 C -0.000438 -0.000446 -0.000427 -0.000447 -0.000157 -0.000156 22 H 0.002002 0.002878 0.002876 0.001973 0.000419 0.000416 23 H 0.000435 -0.000392 -0.000393 0.000435 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026550 -0.027338 0.005949 -0.036213 -0.031489 0.000990 2 C 0.340587 -0.047085 0.000119 0.369025 -0.043298 0.001159 3 C -0.047069 0.340633 0.369027 0.000119 0.324314 -0.035469 4 C -0.027353 -0.026563 -0.036209 0.005950 -0.031771 0.005333 5 H 0.002319 0.000099 -0.000128 -0.005897 -0.000074 0.000019 6 H 0.000099 0.002318 -0.005898 -0.000128 0.003129 -0.000189 7 C 4.900674 0.324449 0.005010 -0.035653 -0.015264 0.001408 8 C 0.324449 4.900729 -0.035642 0.005011 -0.036233 -0.004650 9 H 0.005010 -0.035642 0.604998 0.000002 -0.035481 -0.001909 10 H -0.035653 0.005011 0.000002 0.604994 0.005142 -0.000145 11 C -0.015264 -0.036233 -0.035481 0.005142 5.119582 0.360641 12 H 0.001408 -0.004650 -0.001909 -0.000145 0.360641 0.608082 13 H 0.000212 0.003855 -0.002448 -0.000131 0.365779 -0.037342 14 C -0.036221 -0.015258 0.005142 -0.035473 0.350659 -0.033266 15 H -0.004646 0.001406 -0.000145 -0.001912 -0.033265 -0.008947 16 H 0.003856 0.000212 -0.000131 -0.002445 -0.031500 0.004492 17 H -0.032269 0.365944 -0.003874 -0.000145 0.000326 0.005101 18 H 0.365964 -0.032250 -0.000145 -0.003871 0.000280 -0.000351 19 O 0.239143 -0.036137 -0.000059 0.000565 0.000216 0.000001 20 O -0.036092 0.239120 0.000563 -0.000059 0.002986 0.000057 21 C -0.054737 -0.054752 -0.000357 -0.000358 -0.000067 -0.000004 22 H 0.000764 0.000786 0.000105 0.000106 -0.000109 -0.000003 23 H 0.003507 0.003495 -0.000002 -0.000002 0.000013 0.000000 13 14 15 16 17 18 1 C 0.002183 -0.031787 0.005333 -0.004829 0.000678 0.005469 2 C 0.001588 0.324298 -0.035452 -0.025625 0.002815 -0.057034 3 C -0.025608 -0.043307 0.001165 0.001580 -0.057011 0.002810 4 C -0.004830 -0.031490 0.000990 0.002188 0.005471 0.000678 5 H -0.000019 0.003128 -0.000189 0.000596 0.000017 -0.000168 6 H 0.000595 -0.000074 0.000019 -0.000019 -0.000168 0.000017 7 C 0.000212 -0.036221 -0.004646 0.003856 -0.032269 0.365964 8 C 0.003855 -0.015258 0.001406 0.000212 0.365944 -0.032250 9 H -0.002448 0.005142 -0.000145 -0.000131 -0.003874 -0.000145 10 H -0.000131 -0.035473 -0.001912 -0.002445 -0.000145 -0.003871 11 C 0.365779 0.350659 -0.033265 -0.031500 0.000326 0.000280 12 H -0.037342 -0.033266 -0.008947 0.004492 0.005101 -0.000351 13 H 0.590318 -0.031500 0.004489 -0.010912 -0.000217 0.000020 14 C -0.031500 5.119603 0.360633 0.365772 0.000281 0.000325 15 H 0.004489 0.360633 0.608056 -0.037336 -0.000350 0.005100 16 H -0.010912 0.365772 -0.037336 0.590332 0.000020 -0.000217 17 H -0.000217 0.000281 -0.000350 0.000020 0.615751 -0.004910 18 H 0.000020 0.000325 0.005100 -0.000217 -0.004910 0.615741 19 O 0.000001 0.002984 0.000057 -0.000063 0.002221 -0.042977 20 O -0.000063 0.000217 0.000001 0.000001 -0.042974 0.002223 21 C 0.000002 -0.000067 -0.000004 0.000002 0.006332 0.006338 22 H 0.000002 -0.000109 -0.000003 0.000002 -0.000474 -0.000474 23 H 0.000000 0.000013 0.000000 0.000000 0.000140 0.000138 19 20 21 22 23 1 C 0.005831 -0.001085 -0.000438 0.002002 0.000435 2 C -0.050790 0.000019 -0.000446 0.002878 -0.000392 3 C 0.000034 -0.050842 -0.000427 0.002876 -0.000393 4 C -0.001079 0.005859 -0.000447 0.001973 0.000435 5 H 0.000197 -0.000030 -0.000157 0.000419 -0.000003 6 H -0.000030 0.000197 -0.000156 0.000416 -0.000003 7 C 0.239143 -0.036092 -0.054737 0.000764 0.003507 8 C -0.036137 0.239120 -0.054752 0.000786 0.003495 9 H -0.000059 0.000563 -0.000357 0.000105 -0.000002 10 H 0.000565 -0.000059 -0.000358 0.000106 -0.000002 11 C 0.000216 0.002986 -0.000067 -0.000109 0.000013 12 H 0.000001 0.000057 -0.000004 -0.000003 0.000000 13 H 0.000001 -0.000063 0.000002 0.000002 0.000000 14 C 0.002984 0.000217 -0.000067 -0.000109 0.000013 15 H 0.000057 0.000001 -0.000004 -0.000003 0.000000 16 H -0.000063 0.000001 0.000002 0.000002 0.000000 17 H 0.002221 -0.042974 0.006332 -0.000474 0.000140 18 H -0.042977 0.002223 0.006338 -0.000474 0.000138 19 O 8.276319 -0.048556 0.254620 -0.049077 -0.033391 20 O -0.048556 8.276419 0.254595 -0.049129 -0.033379 21 C 0.254620 0.254595 4.664929 0.353332 0.363685 22 H -0.049077 -0.049129 0.353332 0.656834 -0.058054 23 H -0.033391 -0.033379 0.363685 -0.058054 0.608270 Mulliken charges: 1 1 C -0.115265 2 C -0.143879 3 C -0.143863 4 C -0.115173 5 H 0.133436 6 H 0.133439 7 C 0.127864 8 C 0.127852 9 H 0.131514 10 H 0.131519 11 C -0.274515 12 H 0.134995 13 H 0.144026 14 C -0.274503 15 H 0.135002 16 H 0.144023 17 H 0.137297 18 H 0.137294 19 O -0.520029 20 O -0.520045 21 C 0.208582 22 H 0.134939 23 H 0.145489 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018172 2 C -0.012360 3 C -0.012349 4 C 0.018266 7 C 0.265158 8 C 0.265149 11 C 0.004506 14 C 0.004521 19 O -0.520029 20 O -0.520045 21 C 0.489010 Electronic spatial extent (au): = 1341.5730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7074 Y= 0.0005 Z= 0.1970 Tot= 1.7187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1539 YY= -66.7130 ZZ= -61.9960 XY= -0.0003 XZ= 2.0715 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1996 YY= -1.7587 ZZ= 2.9583 XY= -0.0003 XZ= 2.0715 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7846 YYY= -0.0026 ZZZ= -1.9853 XYY= -6.9856 XXY= -0.0062 XXZ= 3.6030 XZZ= 5.4072 YZZ= 0.0016 YYZ= 1.8668 XYZ= 0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8428 YYYY= -449.8630 ZZZZ= -349.8737 XXXY= -0.0072 XXXZ= 5.3533 YYYX= 0.0100 YYYZ= -0.0095 ZZZX= -2.1483 ZZZY= 0.0018 XXYY= -251.4236 XXZZ= -221.3324 YYZZ= -127.8333 XXYZ= 0.0028 YYXZ= -1.2578 ZZXY= -0.0043 N-N= 6.733978847289D+02 E-N=-2.512014362820D+03 KE= 4.958020900762D+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 0.000467879 -0.003016269 -0.006801447 2 6 -0.001124987 0.001548213 -0.004340502 3 6 -0.001114334 -0.001540909 -0.004361794 4 6 0.000475717 0.003004909 -0.006793432 5 1 0.000518565 -0.000146162 0.007348477 6 1 0.000524641 0.000146399 0.007340698 7 6 0.013491723 0.006337767 0.003709969 8 6 0.013438187 -0.006350546 0.003786880 9 1 0.000207135 0.008755903 -0.001303820 10 1 0.000205262 -0.008751505 -0.001314337 11 6 -0.008719074 -0.008334542 -0.000723551 12 1 0.001657817 0.000832298 0.002911491 13 1 0.005074706 0.001274498 -0.003079728 14 6 -0.008721307 0.008340945 -0.000682360 15 1 0.001661053 -0.000834686 0.002898786 16 1 0.005082873 -0.001271875 -0.003095053 17 1 -0.006657500 0.005505180 0.005072088 18 1 -0.006652002 -0.005531912 0.005093843 19 8 0.002045215 -0.012025135 0.005431142 20 8 0.002055380 0.012035224 0.005364130 21 6 -0.020089050 0.000014109 -0.023180944 22 1 0.007703838 0.000018961 -0.001503923 23 1 -0.001531735 -0.000010864 0.008223387 ------------------------------------------------------------------- Cartesian Forces: Max 0.023180944 RMS 0.006496543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014007239 RMS 0.002960605 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 0.00621 0.01207 0.01319 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03626 Eigenvalues --- 0.03986 0.04480 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10153 0.10227 Eigenvalues --- 0.11380 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16726 0.18435 0.20528 0.23538 0.24175 Eigenvalues --- 0.25531 0.25751 0.27097 0.27426 0.28073 Eigenvalues --- 0.30085 0.32905 0.32905 0.33020 0.33025 Eigenvalues --- 0.33194 0.33196 0.33380 0.33382 0.33788 Eigenvalues --- 0.33879 0.35834 0.36044 0.36215 0.36217 Eigenvalues --- 0.39006 0.39088 0.50958 RFO step: Lambda=-7.60333130D-03 EMin= 3.63895473D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03186828 RMS(Int)= 0.00079523 Iteration 2 RMS(Cart)= 0.00076551 RMS(Int)= 0.00031515 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00031515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86175 -0.00008 0.00000 -0.00163 -0.00176 2.85998 R2 2.53481 -0.00474 0.00000 -0.01004 -0.01037 2.52445 R3 2.03744 0.00585 0.00000 0.01582 0.01582 2.05326 R4 2.93524 -0.00284 0.00000 -0.01022 -0.01010 2.92514 R5 2.09218 -0.00879 0.00000 -0.02612 -0.02612 2.06606 R6 2.93755 0.00090 0.00000 0.00463 0.00463 2.94217 R7 2.86177 -0.00008 0.00000 -0.00166 -0.00180 2.85997 R8 2.93536 -0.00286 0.00000 -0.01030 -0.01018 2.92518 R9 2.09219 -0.00880 0.00000 -0.02613 -0.02613 2.06606 R10 2.93748 0.00091 0.00000 0.00468 0.00467 2.94215 R11 2.03747 0.00584 0.00000 0.01579 0.01579 2.05325 R12 2.94541 -0.00408 0.00000 -0.01627 -0.01610 2.92931 R13 2.09016 -0.00678 0.00000 -0.02007 -0.02007 2.07009 R14 2.72895 -0.00609 0.00000 -0.01550 -0.01555 2.71340 R15 2.09007 -0.00675 0.00000 -0.01998 -0.01998 2.07009 R16 2.72901 -0.00610 0.00000 -0.01552 -0.01557 2.71344 R17 2.08390 -0.00317 0.00000 -0.00930 -0.00930 2.07460 R18 2.08708 -0.00600 0.00000 -0.01768 -0.01768 2.06940 R19 2.92262 0.00290 0.00000 0.01418 0.01416 2.93679 R20 2.08386 -0.00316 0.00000 -0.00927 -0.00927 2.07459 R21 2.08712 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R22 2.72105 -0.01401 0.00000 -0.03410 -0.03396 2.68709 R23 2.72100 -0.01397 0.00000 -0.03401 -0.03387 2.68713 R24 2.07689 -0.00300 0.00000 -0.00870 -0.00870 2.06820 R25 2.07535 -0.00355 0.00000 -0.01025 -0.01025 2.06510 A1 2.00106 -0.00010 0.00000 -0.00592 -0.00588 1.99518 A2 2.07706 0.00461 0.00000 0.03018 0.03017 2.10723 A3 2.20506 -0.00452 0.00000 -0.02427 -0.02428 2.18078 A4 1.90146 -0.00120 0.00000 0.00088 0.00094 1.90240 A5 1.95861 0.00058 0.00000 0.00290 0.00281 1.96142 A6 1.87221 0.00145 0.00000 0.01383 0.01384 1.88605 A7 1.92720 -0.00051 0.00000 -0.01250 -0.01257 1.91463 A8 1.85041 0.00146 0.00000 0.00684 0.00673 1.85714 A9 1.94972 -0.00170 0.00000 -0.01089 -0.01086 1.93886 A10 1.90130 -0.00120 0.00000 0.00084 0.00091 1.90221 A11 1.95860 0.00058 0.00000 0.00288 0.00279 1.96139 A12 1.87235 0.00145 0.00000 0.01384 0.01385 1.88619 A13 1.92719 -0.00051 0.00000 -0.01248 -0.01256 1.91464 A14 1.85043 0.00146 0.00000 0.00686 0.00675 1.85718 A15 1.94974 -0.00169 0.00000 -0.01087 -0.01085 1.93889 A16 2.00110 -0.00009 0.00000 -0.00594 -0.00591 1.99519 A17 2.20507 -0.00452 0.00000 -0.02427 -0.02429 2.18079 A18 2.07702 0.00461 0.00000 0.03021 0.03020 2.10721 A19 1.91428 0.00012 0.00000 -0.00349 -0.00360 1.91068 A20 1.95546 -0.00291 0.00000 -0.03964 -0.04109 1.91437 A21 1.94926 0.00291 0.00000 0.03653 0.03643 1.98568 A22 1.99428 -0.00024 0.00000 -0.02976 -0.03108 1.96320 A23 1.83177 -0.00144 0.00000 0.00252 0.00228 1.83404 A24 1.81321 0.00194 0.00000 0.04147 0.04226 1.85547 A25 1.91421 0.00013 0.00000 -0.00341 -0.00352 1.91068 A26 1.95566 -0.00292 0.00000 -0.03972 -0.04116 1.91450 A27 1.94881 0.00292 0.00000 0.03671 0.03660 1.98542 A28 1.99420 -0.00024 0.00000 -0.02971 -0.03103 1.96318 A29 1.83194 -0.00147 0.00000 0.00236 0.00212 1.83405 A30 1.81342 0.00195 0.00000 0.04141 0.04219 1.85561 A31 1.92600 -0.00037 0.00000 -0.01055 -0.01059 1.91541 A32 1.90663 0.00021 0.00000 0.00163 0.00169 1.90832 A33 1.91809 -0.00160 0.00000 -0.01079 -0.01080 1.90730 A34 1.85323 -0.00006 0.00000 0.00515 0.00511 1.85834 A35 1.93429 0.00068 0.00000 0.00217 0.00205 1.93634 A36 1.92455 0.00121 0.00000 0.01304 0.01298 1.93754 A37 1.91810 -0.00159 0.00000 -0.01079 -0.01081 1.90729 A38 1.92609 -0.00037 0.00000 -0.01054 -0.01059 1.91550 A39 1.90652 0.00021 0.00000 0.00163 0.00168 1.90820 A40 1.93433 0.00068 0.00000 0.00217 0.00205 1.93638 A41 1.92451 0.00121 0.00000 0.01306 0.01300 1.93752 A42 1.85326 -0.00006 0.00000 0.00515 0.00511 1.85837 A43 1.90012 -0.00074 0.00000 -0.01071 -0.01048 1.88965 A44 1.90016 -0.00074 0.00000 -0.01066 -0.01042 1.88974 A45 1.85487 0.00459 0.00000 0.02640 0.02607 1.88095 A46 1.91557 0.00084 0.00000 0.00886 0.00858 1.92416 A47 1.87249 0.00103 0.00000 0.01720 0.01653 1.88902 A48 1.91523 0.00087 0.00000 0.00912 0.00885 1.92408 A49 1.87281 0.00102 0.00000 0.01705 0.01638 1.88919 A50 2.02490 -0.00734 0.00000 -0.07050 -0.07048 1.95442 D1 -0.98943 -0.00083 0.00000 -0.00802 -0.00805 -0.99747 D2 -3.12913 0.00028 0.00000 0.00531 0.00538 -3.12375 D3 1.00633 0.00104 0.00000 0.00757 0.00762 1.01394 D4 2.15206 -0.00089 0.00000 -0.00581 -0.00584 2.14622 D5 0.01236 0.00022 0.00000 0.00752 0.00759 0.01995 D6 -2.13537 0.00098 0.00000 0.00978 0.00982 -2.12555 D7 0.00020 0.00000 0.00000 -0.00010 -0.00010 0.00010 D8 3.14154 -0.00006 0.00000 0.00235 0.00227 -3.13938 D9 -3.14127 0.00006 0.00000 -0.00250 -0.00242 3.13949 D10 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D11 0.93806 0.00087 0.00000 0.00926 0.00922 0.94727 D12 -3.11115 -0.00160 0.00000 -0.06349 -0.06284 3.10920 D13 -1.08512 0.00085 0.00000 -0.01327 -0.01341 -1.09853 D14 3.09654 0.00044 0.00000 0.00524 0.00512 3.10166 D15 -0.95266 -0.00203 0.00000 -0.06751 -0.06693 -1.01959 D16 1.07336 0.00043 0.00000 -0.01729 -0.01750 1.05587 D17 -1.07184 -0.00100 0.00000 -0.01073 -0.01087 -1.08271 D18 1.16215 -0.00347 0.00000 -0.08347 -0.08293 1.07922 D19 -3.09501 -0.00102 0.00000 -0.03326 -0.03350 -3.12851 D20 -0.95592 -0.00017 0.00000 -0.00500 -0.00505 -0.96097 D21 -3.09436 0.00029 0.00000 0.00654 0.00636 -3.08801 D22 1.15759 0.00045 0.00000 0.00539 0.00526 1.16285 D23 1.07382 -0.00014 0.00000 0.00590 0.00613 1.07995 D24 -1.06462 0.00032 0.00000 0.01744 0.01754 -1.04709 D25 -3.09585 0.00048 0.00000 0.01629 0.01644 -3.07941 D26 -3.10913 -0.00081 0.00000 -0.01115 -0.01102 -3.12016 D27 1.03561 -0.00034 0.00000 0.00039 0.00039 1.03600 D28 -0.99562 -0.00019 0.00000 -0.00076 -0.00071 -0.99633 D29 0.98930 0.00083 0.00000 0.00815 0.00818 0.99748 D30 -2.15206 0.00089 0.00000 0.00590 0.00593 -2.14613 D31 3.12887 -0.00028 0.00000 -0.00519 -0.00526 3.12360 D32 -0.01249 -0.00022 0.00000 -0.00744 -0.00751 -0.02000 D33 -1.00648 -0.00103 0.00000 -0.00744 -0.00749 -1.01396 D34 2.13535 -0.00098 0.00000 -0.00969 -0.00973 2.12561 D35 -0.93873 -0.00087 0.00000 -0.00930 -0.00926 -0.94799 D36 3.11048 0.00160 0.00000 0.06339 0.06273 -3.10997 D37 1.08435 -0.00086 0.00000 0.01318 0.01331 1.09766 D38 -3.09708 -0.00044 0.00000 -0.00525 -0.00513 -3.10221 D39 0.95212 0.00202 0.00000 0.06744 0.06686 1.01899 D40 -1.07400 -0.00043 0.00000 0.01723 0.01744 -1.05656 D41 1.07126 0.00100 0.00000 0.01069 0.01084 1.08209 D42 -1.16272 0.00346 0.00000 0.08337 0.08283 -1.07989 D43 3.09434 0.00101 0.00000 0.03317 0.03341 3.12774 D44 3.09360 -0.00029 0.00000 -0.00644 -0.00626 3.08735 D45 -1.15837 -0.00045 0.00000 -0.00528 -0.00516 -1.16353 D46 0.95526 0.00017 0.00000 0.00509 0.00514 0.96040 D47 1.06397 -0.00032 0.00000 -0.01731 -0.01741 1.04656 D48 3.09518 -0.00047 0.00000 -0.01616 -0.01631 3.07887 D49 -1.07437 0.00015 0.00000 -0.00579 -0.00601 -1.08038 D50 -1.03628 0.00034 0.00000 -0.00030 -0.00030 -1.03658 D51 0.99493 0.00019 0.00000 0.00085 0.00080 0.99573 D52 3.10856 0.00081 0.00000 0.01123 0.01110 3.11967 D53 0.00050 0.00000 0.00000 0.00000 0.00000 0.00049 D54 2.21290 -0.00401 0.00000 -0.07963 -0.07928 2.13362 D55 -2.09538 -0.00268 0.00000 -0.04293 -0.04280 -2.13817 D56 -2.21175 0.00402 0.00000 0.07962 0.07927 -2.13249 D57 0.00065 0.00000 0.00000 -0.00001 -0.00001 0.00064 D58 1.97556 0.00133 0.00000 0.03670 0.03648 2.01203 D59 2.09683 0.00268 0.00000 0.04276 0.04263 2.13947 D60 -1.97395 -0.00134 0.00000 -0.03686 -0.03664 -2.01059 D61 0.00096 -0.00001 0.00000 -0.00016 -0.00016 0.00080 D62 1.81255 0.00154 0.00000 0.03116 0.03127 1.84382 D63 -0.26040 0.00074 0.00000 0.01472 0.01445 -0.24595 D64 -2.35964 0.00077 0.00000 0.02829 0.02905 -2.33059 D65 -1.81391 -0.00154 0.00000 -0.03097 -0.03108 -1.84499 D66 0.25881 -0.00073 0.00000 -0.01445 -0.01418 0.24463 D67 2.35814 -0.00077 0.00000 -0.02805 -0.02882 2.32932 D68 0.00046 0.00000 0.00000 -0.00007 -0.00007 0.00039 D69 2.13403 -0.00109 0.00000 -0.01924 -0.01923 2.11480 D70 -2.10220 0.00000 0.00000 -0.00349 -0.00343 -2.10563 D71 -2.13297 0.00109 0.00000 0.01910 0.01908 -2.11388 D72 0.00060 0.00000 0.00000 -0.00008 -0.00008 0.00052 D73 2.04755 0.00109 0.00000 0.01568 0.01573 2.06328 D74 2.10330 0.00000 0.00000 0.00335 0.00329 2.10659 D75 -2.04632 -0.00109 0.00000 -0.01582 -0.01587 -2.06219 D76 0.00063 0.00000 0.00000 -0.00007 -0.00007 0.00057 D77 0.42654 0.00030 0.00000 -0.01730 -0.01714 0.40940 D78 -1.64333 -0.00379 0.00000 -0.04781 -0.04797 -1.69130 D79 2.42570 0.00413 0.00000 0.02274 0.02315 2.44884 D80 -0.42586 -0.00031 0.00000 0.01716 0.01700 -0.40886 D81 1.64423 0.00376 0.00000 0.04749 0.04766 1.69189 D82 -2.42480 -0.00415 0.00000 -0.02299 -0.02339 -2.44819 Item Value Threshold Converged? Maximum Force 0.014007 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.176917 0.001800 NO RMS Displacement 0.031909 0.001200 NO Predicted change in Energy=-4.141129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745709 0.012679 0.015623 2 6 0 -2.853058 0.636640 -1.359020 3 6 0 -2.853552 -1.945581 -1.360460 4 6 0 -2.746039 -1.323200 0.014877 5 1 0 -2.678095 0.634593 0.904000 6 1 0 -2.678743 -1.946145 0.902553 7 6 0 -1.688639 0.120875 -2.238885 8 6 0 -1.688667 -1.429249 -2.239412 9 1 0 -2.832821 -3.038142 -1.325722 10 1 0 -2.831932 1.729156 -1.323099 11 6 0 -4.165469 -1.430897 -2.022255 12 1 0 -4.243407 -1.822550 -3.044884 13 1 0 -5.027256 -1.823906 -1.472656 14 6 0 -4.165337 0.123183 -2.021081 15 1 0 -4.243741 0.516428 -3.043057 16 1 0 -5.026753 0.515485 -1.470395 17 1 0 -1.773768 -1.847793 -3.248163 18 1 0 -1.774372 0.540133 -3.247288 19 8 0 -0.388977 0.494326 -1.756043 20 8 0 -0.389389 -1.803097 -1.755776 21 6 0 0.219464 -0.654414 -1.179736 22 1 0 0.076960 -0.654310 -0.094610 23 1 0 1.277468 -0.654522 -1.453325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513438 0.000000 3 C 2.395834 2.582221 0.000000 4 C 1.335879 2.395833 1.513429 0.000000 5 H 1.086536 2.269774 3.437421 2.151304 0.000000 6 H 2.151307 3.437423 2.269754 1.086535 2.580739 7 C 2.492371 1.547918 2.529604 2.878001 3.334764 8 C 2.877791 2.529584 1.547938 2.492208 3.888373 9 H 3.333813 3.674989 1.093310 2.178477 4.299370 10 H 2.178510 1.093311 3.674991 3.333832 2.486303 11 C 2.872730 2.537126 1.556920 2.485214 3.878337 12 H 3.870125 3.289806 2.187263 3.442905 4.907284 13 H 3.285343 3.285474 2.179996 2.769009 4.148647 14 C 2.485099 1.556932 2.537122 2.872552 3.321073 15 H 3.442875 2.187334 3.290175 3.870181 4.247878 16 H 2.768434 2.179916 3.285078 3.284578 3.341876 17 H 3.880506 3.302444 2.176906 3.444988 4.921433 18 H 3.445039 2.176794 3.302049 3.880446 4.249567 19 O 2.987469 2.499915 3.490525 3.463423 3.512202 20 O 3.462246 3.489900 2.499736 2.986522 4.272577 21 C 3.265907 3.337567 3.338143 3.266279 3.794646 22 H 2.902497 3.442425 3.443495 2.903227 3.201378 23 H 4.334619 4.328653 4.329063 4.334900 4.781765 6 7 8 9 10 6 H 0.000000 7 C 3.888639 0.000000 8 C 3.334573 1.550125 0.000000 9 H 2.486244 3.481726 2.175421 0.000000 10 H 4.299399 2.175396 3.481696 4.767299 0.000000 11 C 3.321195 2.930804 2.486304 2.200988 3.500439 12 H 4.248024 3.309589 2.707428 2.534351 4.191828 13 H 3.342465 3.938991 3.448166 2.512270 4.179243 14 C 3.878107 2.486258 2.931145 3.500443 2.200976 15 H 4.907273 2.707711 3.310575 4.192244 2.534200 16 H 4.147729 3.448087 3.939061 4.178820 2.512356 17 H 4.249365 2.213943 1.095446 2.496860 4.197636 18 H 4.921447 1.095447 2.213962 4.197235 2.496940 19 O 4.273998 1.435870 2.371283 4.316930 2.771331 20 O 3.511171 2.371311 1.435893 2.771398 4.316253 21 C 3.795273 2.315972 2.316084 3.875554 3.874658 22 H 3.202666 2.883776 2.884119 3.957919 3.956229 23 H 4.782265 3.164828 3.164821 4.753147 4.752478 11 12 13 14 15 11 C 0.000000 12 H 1.097832 0.000000 13 H 1.095077 1.756793 0.000000 14 C 1.554080 2.200033 2.198825 0.000000 15 H 2.200054 2.338979 2.925273 1.097827 0.000000 16 H 2.198809 2.925587 2.339393 1.095077 1.756809 17 H 2.719722 2.478119 3.706505 3.333179 3.425255 18 H 3.332118 3.423357 4.395368 2.719217 2.477913 19 O 4.247263 4.678211 5.193086 3.803799 4.064000 20 O 3.803725 4.063943 4.646548 4.247202 4.679030 21 C 4.532152 4.975996 5.383454 4.531997 4.976247 22 H 4.724099 5.360454 5.414793 4.723650 5.360263 23 H 5.527387 5.863225 6.412283 5.527323 5.863626 16 17 18 19 20 16 H 0.000000 17 H 4.396300 0.000000 18 H 3.706203 2.387926 0.000000 19 O 4.646613 3.103158 2.035984 0.000000 20 O 5.192535 2.036105 3.103790 2.297423 0.000000 21 C 5.382930 3.110549 3.110803 1.421947 1.421969 22 H 5.413787 3.846361 3.846232 2.072877 2.072840 23 H 6.411896 3.735690 3.736205 2.046589 2.046732 21 22 23 21 C 0.000000 22 H 1.094443 0.000000 23 H 1.092806 1.813099 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 -0.631053 0.667089 1.479716 2 6 0 -0.730412 1.291063 0.104479 3 6 0 -0.730952 -1.291158 0.103014 4 6 0 -0.631407 -0.668790 1.478956 5 1 0 -0.568580 1.288993 2.368475 6 1 0 -0.569275 -1.291745 2.367003 7 6 0 0.439081 0.775281 -0.768621 8 6 0 0.439023 -0.774843 -0.769161 9 1 0 -0.710447 -2.383720 0.137862 10 1 0 -0.709471 2.383579 0.140531 11 6 0 -2.038997 -0.776440 -0.566377 12 1 0 -2.111010 -1.168083 -1.589444 13 1 0 -2.903966 -1.169436 -0.021789 14 6 0 -2.038839 0.777640 -0.565188 15 1 0 -2.111304 1.170895 -1.587599 16 1 0 -2.903427 1.169956 -0.019506 17 1 0 0.359766 -1.193376 -1.778393 18 1 0 0.359208 1.194550 -1.777501 19 8 0 1.735928 1.148700 -0.278244 20 8 0 1.735466 -1.148723 -0.278000 21 6 0 2.340990 -0.000057 0.301573 22 1 0 2.192194 0.000040 1.385854 23 1 0 3.400564 -0.000186 0.034125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391462 1.1590848 1.0567479 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 674.1554861243 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000011 0.003054 0.000007 Ang= -0.35 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=164757679. 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) = -500.585293761 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 0.000049032 0.003886228 -0.001277684 2 6 -0.000128268 0.000418014 0.000885785 3 6 -0.000116635 -0.000413322 0.000879246 4 6 0.000038533 -0.003885450 -0.001278467 5 1 0.000087936 -0.001080104 0.000857191 6 1 0.000090798 0.001080599 0.000858996 7 6 0.005356810 0.002341998 0.001606710 8 6 0.005351260 -0.002342078 0.001634904 9 1 -0.000087085 -0.000379912 -0.000027315 10 1 -0.000085677 0.000379624 -0.000024315 11 6 -0.000735711 -0.001039900 -0.000626898 12 1 0.000554467 0.000225989 0.000034489 13 1 0.000691754 0.000211810 0.000189466 14 6 -0.000736828 0.001042437 -0.000616501 15 1 0.000557109 -0.000226726 0.000032190 16 1 0.000688872 -0.000212549 0.000184281 17 1 -0.001184411 0.000410720 -0.000782882 18 1 -0.001183980 -0.000415435 -0.000780792 19 8 -0.003098330 -0.005457001 0.001068880 20 8 -0.003081342 0.005459376 0.001048796 21 6 -0.007237640 0.000003707 -0.008415284 22 1 0.002033903 -0.000000296 0.002527566 23 1 0.002175434 -0.000007729 0.002021638 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415284 RMS 0.002241837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005059903 RMS 0.000915564 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3605D-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 0.01177 0.01314 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08343 Eigenvalues --- 0.08369 0.08824 0.09282 0.09749 0.10088 Eigenvalues --- 0.11664 0.12083 0.12382 0.15457 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23438 0.24216 Eigenvalues --- 0.25527 0.25744 0.27028 0.27415 0.28050 Eigenvalues --- 0.30102 0.32000 0.32905 0.32980 0.33023 Eigenvalues --- 0.33186 0.33195 0.33359 0.33381 0.33842 Eigenvalues --- 0.34376 0.34768 0.35894 0.36216 0.36248 Eigenvalues --- 0.38954 0.39040 0.51774 RFO step: Lambda=-5.06625206D-04 EMin= 3.65839064D-03 Quartic linear search produced a step of 0.17009. Iteration 1 RMS(Cart)= 0.00720908 RMS(Int)= 0.00008163 Iteration 2 RMS(Cart)= 0.00005021 RMS(Int)= 0.00006313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85998 -0.00047 -0.00030 -0.00169 -0.00201 2.85797 R2 2.52445 0.00257 -0.00176 0.00621 0.00439 2.52883 R3 2.05326 0.00009 0.00269 -0.00138 0.00131 2.05456 R4 2.92514 -0.00014 -0.00172 0.00077 -0.00092 2.92422 R5 2.06606 0.00038 -0.00444 0.00410 -0.00034 2.06572 R6 2.94217 -0.00008 0.00079 -0.00104 -0.00025 2.94192 R7 2.85997 -0.00047 -0.00031 -0.00167 -0.00200 2.85797 R8 2.92518 -0.00015 -0.00173 0.00074 -0.00097 2.92421 R9 2.06606 0.00038 -0.00444 0.00411 -0.00034 2.06572 R10 2.94215 -0.00008 0.00079 -0.00105 -0.00026 2.94190 R11 2.05325 0.00009 0.00269 -0.00138 0.00130 2.05456 R12 2.92931 0.00011 -0.00274 0.00526 0.00253 2.93184 R13 2.07009 0.00065 -0.00341 0.00443 0.00102 2.07111 R14 2.71340 -0.00506 -0.00264 -0.01313 -0.01579 2.69762 R15 2.07009 0.00066 -0.00340 0.00443 0.00104 2.07113 R16 2.71344 -0.00506 -0.00265 -0.01314 -0.01580 2.69765 R17 2.07460 -0.00015 -0.00158 0.00046 -0.00113 2.07348 R18 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06641 R19 2.93679 0.00115 0.00241 0.00263 0.00504 2.94183 R20 2.07459 -0.00015 -0.00158 0.00046 -0.00112 2.07347 R21 2.06940 -0.00053 -0.00301 0.00002 -0.00299 2.06640 R22 2.68709 -0.00397 -0.00578 -0.00933 -0.01506 2.67203 R23 2.68713 -0.00398 -0.00576 -0.00936 -0.01508 2.67206 R24 2.06820 0.00224 -0.00148 0.00868 0.00720 2.07540 R25 2.06510 0.00160 -0.00174 0.00660 0.00486 2.06996 A1 1.99518 -0.00003 -0.00100 0.00279 0.00180 1.99697 A2 2.10723 0.00143 0.00513 0.00590 0.01102 2.11825 A3 2.18078 -0.00140 -0.00413 -0.00869 -0.01282 2.16796 A4 1.90240 -0.00003 0.00016 -0.00153 -0.00135 1.90105 A5 1.96142 -0.00001 0.00048 0.00271 0.00317 1.96459 A6 1.88605 0.00029 0.00235 0.00014 0.00248 1.88853 A7 1.91463 0.00035 -0.00214 0.00410 0.00194 1.91657 A8 1.85714 -0.00084 0.00115 -0.00787 -0.00675 1.85039 A9 1.93886 0.00019 -0.00185 0.00175 -0.00009 1.93877 A10 1.90221 -0.00002 0.00015 -0.00146 -0.00129 1.90092 A11 1.96139 -0.00001 0.00047 0.00273 0.00319 1.96458 A12 1.88619 0.00029 0.00236 0.00010 0.00244 1.88864 A13 1.91464 0.00035 -0.00214 0.00409 0.00194 1.91658 A14 1.85718 -0.00084 0.00115 -0.00789 -0.00676 1.85042 A15 1.93889 0.00019 -0.00185 0.00173 -0.00012 1.93877 A16 1.99519 -0.00003 -0.00101 0.00279 0.00179 1.99698 A17 2.18079 -0.00140 -0.00413 -0.00870 -0.01283 2.16796 A18 2.10721 0.00143 0.00514 0.00591 0.01104 2.11825 A19 1.91068 0.00037 -0.00061 0.00247 0.00184 1.91252 A20 1.91437 -0.00037 -0.00699 0.00029 -0.00698 1.90739 A21 1.98568 0.00005 0.00620 -0.00601 0.00018 1.98587 A22 1.96320 -0.00019 -0.00529 -0.00188 -0.00741 1.95580 A23 1.83404 -0.00065 0.00039 -0.00266 -0.00233 1.83171 A24 1.85547 0.00078 0.00719 0.00759 0.01493 1.87040 A25 1.91068 0.00037 -0.00060 0.00247 0.00185 1.91254 A26 1.91450 -0.00037 -0.00700 0.00026 -0.00701 1.90748 A27 1.98542 0.00006 0.00623 -0.00595 0.00027 1.98568 A28 1.96318 -0.00019 -0.00528 -0.00189 -0.00740 1.95577 A29 1.83405 -0.00064 0.00036 -0.00262 -0.00231 1.83174 A30 1.85561 0.00078 0.00718 0.00753 0.01486 1.87047 A31 1.91541 -0.00019 -0.00180 -0.00206 -0.00386 1.91155 A32 1.90832 -0.00025 0.00029 -0.00370 -0.00340 1.90492 A33 1.90730 0.00017 -0.00184 0.00314 0.00130 1.90859 A34 1.85834 0.00031 0.00087 0.00499 0.00585 1.86419 A35 1.93634 -0.00003 0.00035 -0.00146 -0.00113 1.93522 A36 1.93754 -0.00001 0.00221 -0.00103 0.00117 1.93871 A37 1.90729 0.00017 -0.00184 0.00314 0.00130 1.90859 A38 1.91550 -0.00019 -0.00180 -0.00208 -0.00389 1.91161 A39 1.90820 -0.00025 0.00029 -0.00365 -0.00335 1.90485 A40 1.93638 -0.00003 0.00035 -0.00148 -0.00115 1.93523 A41 1.93752 -0.00001 0.00221 -0.00102 0.00118 1.93869 A42 1.85837 0.00031 0.00087 0.00498 0.00584 1.86421 A43 1.88965 0.00052 -0.00178 0.00362 0.00190 1.89154 A44 1.88974 0.00052 -0.00177 0.00357 0.00185 1.89159 A45 1.88095 0.00033 0.00444 -0.00019 0.00417 1.88511 A46 1.92416 0.00046 0.00146 0.00395 0.00532 1.92948 A47 1.88902 0.00063 0.00281 0.00626 0.00889 1.89791 A48 1.92408 0.00046 0.00151 0.00391 0.00533 1.92940 A49 1.88919 0.00062 0.00279 0.00616 0.00876 1.89795 A50 1.95442 -0.00239 -0.01199 -0.01937 -0.03134 1.92308 D1 -0.99747 0.00044 -0.00137 0.00402 0.00266 -0.99482 D2 -3.12375 0.00002 0.00092 -0.00189 -0.00096 -3.12471 D3 1.01394 -0.00041 0.00130 -0.00599 -0.00469 1.00925 D4 2.14622 0.00042 -0.00099 0.00291 0.00192 2.14814 D5 0.01995 0.00000 0.00129 -0.00300 -0.00170 0.01825 D6 -2.12555 -0.00043 0.00167 -0.00710 -0.00543 -2.13098 D7 0.00010 0.00000 -0.00002 -0.00001 -0.00002 0.00008 D8 -3.13938 -0.00002 0.00039 -0.00121 -0.00083 -3.14021 D9 3.13949 0.00003 -0.00041 0.00118 0.00077 3.14027 D10 0.00001 0.00000 -0.00001 -0.00003 -0.00004 -0.00002 D11 0.94727 -0.00020 0.00157 -0.00406 -0.00250 0.94477 D12 3.10920 -0.00044 -0.01069 -0.00458 -0.01514 3.09406 D13 -1.09853 0.00033 -0.00228 0.00136 -0.00093 -1.09946 D14 3.10166 0.00000 0.00087 0.00097 0.00181 3.10348 D15 -1.01959 -0.00024 -0.01138 0.00045 -0.01082 -1.03042 D16 1.05587 0.00053 -0.00298 0.00639 0.00339 1.05925 D17 -1.08271 -0.00008 -0.00185 0.00070 -0.00118 -1.08389 D18 1.07922 -0.00031 -0.01411 0.00019 -0.01382 1.06540 D19 -3.12851 0.00046 -0.00570 0.00613 0.00039 -3.12812 D20 -0.96097 0.00027 -0.00086 0.00562 0.00476 -0.95621 D21 -3.08801 0.00032 0.00108 0.00677 0.00782 -3.08018 D22 1.16285 0.00021 0.00089 0.00405 0.00492 1.16778 D23 1.07995 -0.00006 0.00104 -0.00014 0.00094 1.08089 D24 -1.04709 0.00000 0.00298 0.00101 0.00400 -1.04308 D25 -3.07941 -0.00012 0.00280 -0.00172 0.00110 -3.07831 D26 -3.12016 -0.00004 -0.00187 0.00099 -0.00085 -3.12101 D27 1.03600 0.00001 0.00007 0.00214 0.00221 1.03820 D28 -0.99633 -0.00010 -0.00012 -0.00058 -0.00069 -0.99702 D29 0.99748 -0.00044 0.00139 -0.00405 -0.00266 0.99482 D30 -2.14613 -0.00042 0.00101 -0.00292 -0.00191 -2.14804 D31 3.12360 -0.00002 -0.00089 0.00192 0.00101 3.12461 D32 -0.02000 0.00000 -0.00128 0.00305 0.00176 -0.01824 D33 -1.01396 0.00041 -0.00127 0.00597 0.00469 -1.00927 D34 2.12561 0.00043 -0.00166 0.00710 0.00544 2.13106 D35 -0.94799 0.00020 -0.00157 0.00427 0.00271 -0.94528 D36 -3.10997 0.00044 0.01067 0.00482 0.01537 -3.09461 D37 1.09766 -0.00033 0.00226 -0.00106 0.00122 1.09888 D38 -3.10221 0.00000 -0.00087 -0.00082 -0.00167 -3.10389 D39 1.01899 0.00024 0.01137 -0.00028 0.01098 1.02997 D40 -1.05656 -0.00053 0.00297 -0.00616 -0.00317 -1.05973 D41 1.08209 0.00008 0.00184 -0.00051 0.00136 1.08346 D42 -1.07989 0.00031 0.01409 0.00003 0.01402 -1.06587 D43 3.12774 -0.00045 0.00568 -0.00585 -0.00013 3.12761 D44 3.08735 -0.00032 -0.00106 -0.00659 -0.00763 3.07972 D45 -1.16353 -0.00020 -0.00088 -0.00387 -0.00473 -1.16826 D46 0.96040 -0.00027 0.00087 -0.00549 -0.00461 0.95579 D47 1.04656 0.00000 -0.00296 -0.00088 -0.00385 1.04271 D48 3.07887 0.00012 -0.00277 0.00184 -0.00095 3.07791 D49 -1.08038 0.00005 -0.00102 0.00023 -0.00084 -1.08122 D50 -1.03658 -0.00001 -0.00005 -0.00198 -0.00203 -1.03861 D51 0.99573 0.00010 0.00014 0.00074 0.00087 0.99660 D52 3.11967 0.00004 0.00189 -0.00087 0.00099 3.12065 D53 0.00049 0.00000 0.00000 -0.00014 -0.00014 0.00035 D54 2.13362 -0.00034 -0.01348 0.00067 -0.01274 2.12088 D55 -2.13817 0.00012 -0.00728 0.00716 -0.00010 -2.13827 D56 -2.13249 0.00034 0.01348 -0.00099 0.01242 -2.12007 D57 0.00064 0.00000 0.00000 -0.00018 -0.00018 0.00046 D58 2.01203 0.00045 0.00620 0.00631 0.01247 2.02450 D59 2.13947 -0.00012 0.00725 -0.00753 -0.00030 2.13917 D60 -2.01059 -0.00045 -0.00623 -0.00672 -0.01290 -2.02349 D61 0.00080 0.00000 -0.00003 -0.00023 -0.00025 0.00055 D62 1.84382 0.00018 0.00532 0.00014 0.00547 1.84929 D63 -0.24595 0.00013 0.00246 0.00224 0.00465 -0.24130 D64 -2.33059 0.00029 0.00494 0.00210 0.00718 -2.32340 D65 -1.84499 -0.00018 -0.00529 0.00017 -0.00512 -1.85012 D66 0.24463 -0.00012 -0.00241 -0.00187 -0.00423 0.24040 D67 2.32932 -0.00029 -0.00490 -0.00174 -0.00679 2.32253 D68 0.00039 0.00000 -0.00001 -0.00009 -0.00010 0.00029 D69 2.11480 -0.00015 -0.00327 -0.00157 -0.00484 2.10996 D70 -2.10563 0.00021 -0.00058 0.00304 0.00247 -2.10316 D71 -2.11388 0.00015 0.00325 0.00134 0.00458 -2.10930 D72 0.00052 0.00000 -0.00001 -0.00014 -0.00015 0.00037 D73 2.06328 0.00035 0.00267 0.00447 0.00716 2.07044 D74 2.10659 -0.00021 0.00056 -0.00330 -0.00275 2.10384 D75 -2.06219 -0.00036 -0.00270 -0.00477 -0.00748 -2.06968 D76 0.00057 0.00000 -0.00001 -0.00016 -0.00017 0.00039 D77 0.40940 -0.00005 -0.00292 -0.00338 -0.00628 0.40312 D78 -1.69130 -0.00108 -0.00816 -0.01035 -0.01857 -1.70987 D79 2.44884 0.00118 0.00394 0.00706 0.01111 2.45996 D80 -0.40886 0.00005 0.00289 0.00324 0.00611 -0.40274 D81 1.69189 0.00108 0.00811 0.01023 0.01840 1.71029 D82 -2.44819 -0.00119 -0.00398 -0.00727 -0.01137 -2.45956 Item Value Threshold Converged? Maximum Force 0.005060 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029561 0.001800 NO RMS Displacement 0.007222 0.001200 NO Predicted change in Energy=-3.564724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.745728 0.013892 0.016903 2 6 0 -2.852822 0.639864 -1.355671 3 6 0 -2.853207 -1.948742 -1.357092 4 6 0 -2.745984 -1.324308 0.016171 5 1 0 -2.676876 0.624737 0.913670 6 1 0 -2.677345 -1.936156 0.912267 7 6 0 -1.690246 0.121606 -2.235649 8 6 0 -1.690297 -1.429856 -2.236252 9 1 0 -2.833577 -3.041188 -1.323780 10 1 0 -2.832867 1.732269 -1.321176 11 6 0 -4.160820 -1.432257 -2.025651 12 1 0 -4.228413 -1.822607 -3.048874 13 1 0 -5.022485 -1.825872 -1.479453 14 6 0 -4.160713 0.124491 -2.024571 15 1 0 -4.228631 0.516278 -3.047222 16 1 0 -5.022113 0.517451 -1.477487 17 1 0 -1.789411 -1.841047 -3.247340 18 1 0 -1.789798 0.533610 -3.246354 19 8 0 -0.397021 0.489629 -1.756137 20 8 0 -0.397352 -1.798378 -1.756317 21 6 0 0.210513 -0.654500 -1.189385 22 1 0 0.089316 -0.654615 -0.097841 23 1 0 1.274046 -0.654607 -1.451573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512372 0.000000 3 C 2.398196 2.588607 0.000000 4 C 1.338200 2.398194 1.512370 0.000000 5 H 1.087228 2.276202 3.436604 2.146872 0.000000 6 H 2.146868 3.436599 2.276197 1.087225 2.560894 7 C 2.489907 1.547429 2.531932 2.876793 3.338382 8 C 2.876639 2.531922 1.547426 2.489784 3.888020 9 H 3.337464 3.681241 1.093130 2.179637 4.297644 10 H 2.179648 1.093131 3.681242 3.337470 2.499100 11 C 2.875041 2.540358 1.556785 2.486453 3.882386 12 H 3.869118 3.289826 2.183857 3.440988 4.909024 13 H 3.287466 3.286733 2.176197 2.769641 4.151434 14 C 2.486369 1.556797 2.540353 2.874909 3.329457 15 H 3.440967 2.183912 3.290085 3.869157 4.255394 16 H 2.769241 2.176154 3.286450 3.286921 3.351011 17 H 3.874355 3.296085 2.171704 3.439848 4.917488 18 H 3.439877 2.171634 3.295788 3.874302 4.254529 19 O 2.981010 2.492770 3.483926 3.456742 3.513384 20 O 3.455937 3.483514 2.492632 2.980357 4.265741 21 C 3.262091 3.329722 3.330100 3.262343 3.794246 22 H 2.915055 3.451665 3.452379 2.915547 3.211187 23 H 4.331501 4.326187 4.326423 4.331676 4.779214 6 7 8 9 10 6 H 0.000000 7 C 3.888203 0.000000 8 C 3.338229 1.551462 0.000000 9 H 2.499082 3.484533 2.176255 0.000000 10 H 4.297650 2.176254 3.484518 4.773457 0.000000 11 C 3.329561 2.926145 2.479485 2.200649 3.503422 12 H 4.255508 3.299029 2.693816 2.531098 4.191614 13 H 3.351443 3.932978 3.439920 2.508495 4.180890 14 C 3.882225 2.479470 2.926390 3.503416 2.200656 15 H 4.909020 2.694033 3.299735 4.191896 2.531012 16 H 4.150789 3.439889 3.933030 4.180577 2.508587 17 H 4.254386 2.210285 1.095993 2.496137 4.191359 18 H 4.917480 1.095985 2.210295 4.191055 2.496215 19 O 4.266695 1.427517 2.363788 4.311659 2.768879 20 O 3.512647 2.363825 1.427533 2.768908 4.311212 21 C 3.794642 2.304320 2.304383 3.870507 3.869909 22 H 3.212021 2.887834 2.888048 3.967614 3.966475 23 H 4.779498 3.162959 3.162919 4.752333 4.751938 11 12 13 14 15 11 C 0.000000 12 H 1.097237 0.000000 13 H 1.093495 1.758876 0.000000 14 C 1.556748 2.201129 2.200845 0.000000 15 H 2.201135 2.338886 2.928101 1.097235 0.000000 16 H 2.200833 2.928325 2.343323 1.093494 1.758887 17 H 2.698743 2.447133 3.684891 3.313846 3.398062 18 H 3.313080 3.396704 4.374855 2.698401 2.447010 19 O 4.234674 4.658022 5.180059 3.790878 4.043370 20 O 3.790815 4.043305 4.633493 4.234651 4.658622 21 C 4.518053 4.952397 5.370337 4.517962 4.952603 22 H 4.731262 5.358693 5.423210 4.730967 5.358592 23 H 5.520152 5.847448 6.404603 5.520138 5.847779 16 17 18 19 20 16 H 0.000000 17 H 4.375529 0.000000 18 H 3.684700 2.374657 0.000000 19 O 4.633561 3.097497 2.040223 0.000000 20 O 5.179693 2.040293 3.097948 2.288007 0.000000 21 C 5.369994 3.105281 3.105474 1.413978 1.413991 22 H 5.422533 3.854424 3.854359 2.072623 2.072579 23 H 6.404374 3.743954 3.744360 2.048048 2.048085 21 22 23 21 C 0.000000 22 H 1.098252 0.000000 23 H 1.095375 1.798938 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 -0.629702 0.668524 1.480950 2 6 0 -0.728740 1.294271 0.107669 3 6 0 -0.729086 -1.294336 0.106668 4 6 0 -0.629938 -0.669676 1.480434 5 1 0 -0.566126 1.279516 2.378007 6 1 0 -0.566555 -1.281377 2.377019 7 6 0 0.438990 0.775883 -0.765381 8 6 0 0.438962 -0.775578 -0.765731 9 1 0 -0.709639 -2.386776 0.140273 10 1 0 -0.709001 2.386681 0.142102 11 6 0 -2.032756 -0.777977 -0.569644 12 1 0 -2.094333 -1.168495 -1.593183 13 1 0 -2.897609 -1.171513 -0.028452 14 6 0 -2.032674 0.778771 -0.568818 15 1 0 -2.094588 1.170391 -1.591914 16 1 0 -2.897276 1.171809 -0.026866 17 1 0 0.345792 -1.186936 -1.777317 18 1 0 0.345372 1.187721 -1.776721 19 8 0 1.729372 1.144001 -0.278342 20 8 0 1.729069 -1.144005 -0.278151 21 6 0 2.333581 -0.000027 0.292155 22 1 0 2.205975 0.000034 1.382968 23 1 0 3.398636 -0.000163 0.036217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388048 1.1641868 1.0614357 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 675.1297946627 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 -0.000115 -0.000019 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=164757679. 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) = -500.585670348 A.U. after 10 cycles NFock= 10 Conv=0.62D-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 -0.000152897 0.001027855 -0.000226516 2 6 -0.000289159 -0.000620349 0.000755925 3 6 -0.000284342 0.000621889 0.000756480 4 6 -0.000157080 -0.001027841 -0.000226587 5 1 0.000026696 -0.000409796 -0.000181430 6 1 0.000026944 0.000409500 -0.000180217 7 6 0.001295613 0.001194471 0.000412501 8 6 0.001295379 -0.001201436 0.000416866 9 1 0.000008299 -0.000483335 0.000035200 10 1 0.000008331 0.000482941 0.000035944 11 6 0.000020249 0.000314539 -0.000028096 12 1 -0.000017639 0.000057106 -0.000164694 13 1 -0.000457721 0.000083227 0.000175460 14 6 0.000022052 -0.000313159 -0.000027552 15 1 -0.000015887 -0.000056627 -0.000164846 16 1 -0.000459534 -0.000082839 0.000173512 17 1 0.000098092 -0.000152017 -0.000569187 18 1 0.000100535 0.000151477 -0.000572296 19 8 -0.001067175 -0.000987961 -0.000139087 20 8 -0.001064905 0.000992374 -0.000152481 21 6 0.000250773 -0.000003304 -0.000767201 22 1 0.000109471 0.000002344 0.000757233 23 1 0.000703905 0.000000941 -0.000118929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295613 RMS 0.000528635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837323 RMS 0.000254961 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= -3.77D-04 DEPred=-3.56D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-02 DXNew= 8.4853D-01 2.5780D-01 Trust test= 1.06D+00 RLast= 8.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01270 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06946 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08303 Eigenvalues --- 0.08388 0.08822 0.09078 0.09865 0.10130 Eigenvalues --- 0.11743 0.12150 0.12375 0.14940 0.16000 Eigenvalues --- 0.16847 0.18518 0.20506 0.23418 0.24224 Eigenvalues --- 0.25537 0.25596 0.27290 0.27649 0.28065 Eigenvalues --- 0.30087 0.32576 0.32905 0.33023 0.33096 Eigenvalues --- 0.33184 0.33195 0.33357 0.33381 0.33841 Eigenvalues --- 0.34079 0.35488 0.35888 0.36216 0.36470 Eigenvalues --- 0.37849 0.39051 0.51520 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21775359D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07343 -0.07343 Iteration 1 RMS(Cart)= 0.00575952 RMS(Int)= 0.00002412 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R2 2.52883 0.00035 0.00032 0.00050 0.00082 2.52965 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R4 2.92422 0.00084 -0.00007 0.00327 0.00320 2.92742 R5 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R6 2.94192 0.00045 -0.00002 0.00166 0.00164 2.94356 R7 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85612 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R10 2.94190 0.00045 -0.00002 0.00167 0.00165 2.94355 R11 2.05456 -0.00038 0.00010 -0.00093 -0.00083 2.05372 R12 2.93184 0.00063 0.00019 0.00271 0.00290 2.93473 R13 2.07111 0.00058 0.00007 0.00160 0.00168 2.07279 R14 2.69762 -0.00072 -0.00116 -0.00205 -0.00321 2.69441 R15 2.07113 0.00057 0.00008 0.00160 0.00167 2.07280 R16 2.69765 -0.00073 -0.00116 -0.00205 -0.00321 2.69443 R17 2.07348 0.00014 -0.00008 0.00033 0.00025 2.07372 R18 2.06641 0.00042 -0.00022 0.00115 0.00093 2.06733 R19 2.94183 -0.00027 0.00037 -0.00132 -0.00095 2.94088 R20 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R21 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R22 2.67203 -0.00006 -0.00111 -0.00045 -0.00155 2.67048 R23 2.67206 -0.00005 -0.00111 -0.00044 -0.00155 2.67051 R24 2.07540 0.00074 0.00053 0.00218 0.00271 2.07810 R25 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.11825 0.00021 0.00081 0.00181 0.00262 2.12087 A3 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A4 1.90105 0.00010 -0.00010 0.00040 0.00030 1.90135 A5 1.96459 0.00001 0.00023 -0.00036 -0.00013 1.96446 A6 1.88853 -0.00017 0.00018 -0.00056 -0.00038 1.88816 A7 1.91657 -0.00010 0.00014 -0.00034 -0.00019 1.91638 A8 1.85039 0.00011 -0.00050 0.00116 0.00066 1.85105 A9 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A10 1.90092 0.00010 -0.00009 0.00044 0.00035 1.90127 A11 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A12 1.88864 -0.00017 0.00018 -0.00060 -0.00042 1.88822 A13 1.91658 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A14 1.85042 0.00011 -0.00050 0.00115 0.00065 1.85107 A15 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A16 1.99698 0.00007 0.00013 0.00009 0.00022 1.99720 A17 2.16796 -0.00028 -0.00094 -0.00191 -0.00285 2.16511 A18 2.11825 0.00021 0.00081 0.00182 0.00263 2.12088 A19 1.91252 -0.00016 0.00014 -0.00096 -0.00083 1.91169 A20 1.90739 0.00001 -0.00051 0.00031 -0.00021 1.90718 A21 1.98587 0.00044 0.00001 0.00318 0.00320 1.98906 A22 1.95580 0.00007 -0.00054 -0.00084 -0.00138 1.95441 A23 1.83171 -0.00026 -0.00017 -0.00079 -0.00097 1.83074 A24 1.87040 -0.00010 0.00110 -0.00092 0.00018 1.87058 A25 1.91254 -0.00016 0.00014 -0.00096 -0.00083 1.91171 A26 1.90748 0.00001 -0.00052 0.00029 -0.00024 1.90725 A27 1.98568 0.00044 0.00002 0.00323 0.00326 1.98894 A28 1.95577 0.00007 -0.00054 -0.00084 -0.00138 1.95439 A29 1.83174 -0.00026 -0.00017 -0.00081 -0.00099 1.83075 A30 1.87047 -0.00010 0.00109 -0.00093 0.00017 1.87064 A31 1.91155 0.00001 -0.00028 0.00045 0.00017 1.91172 A32 1.90492 0.00016 -0.00025 0.00207 0.00182 1.90674 A33 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A34 1.86419 0.00004 0.00043 0.00050 0.00092 1.86511 A35 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A36 1.93871 -0.00022 0.00009 -0.00196 -0.00187 1.93684 A37 1.90859 0.00005 0.00010 -0.00003 0.00006 1.90865 A38 1.91161 0.00001 -0.00029 0.00044 0.00015 1.91176 A39 1.90485 0.00016 -0.00025 0.00209 0.00184 1.90669 A40 1.93523 -0.00003 -0.00008 -0.00095 -0.00103 1.93420 A41 1.93869 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A42 1.86421 0.00004 0.00043 0.00049 0.00092 1.86513 A43 1.89154 0.00063 0.00014 0.00442 0.00453 1.89607 A44 1.89159 0.00063 0.00014 0.00441 0.00451 1.89610 A45 1.88511 -0.00063 0.00031 -0.00115 -0.00087 1.88424 A46 1.92948 0.00011 0.00039 0.00006 0.00045 1.92994 A47 1.89791 0.00027 0.00065 0.00134 0.00199 1.89990 A48 1.92940 0.00011 0.00039 0.00009 0.00049 1.92989 A49 1.89795 0.00027 0.00064 0.00136 0.00200 1.89995 A50 1.92308 -0.00013 -0.00230 -0.00164 -0.00394 1.91914 D1 -0.99482 -0.00008 0.00019 -0.00086 -0.00066 -0.99548 D2 -3.12471 -0.00003 -0.00007 -0.00047 -0.00054 -3.12525 D3 1.00925 0.00001 -0.00034 0.00042 0.00007 1.00933 D4 2.14814 -0.00007 0.00014 -0.00221 -0.00207 2.14607 D5 0.01825 -0.00002 -0.00012 -0.00183 -0.00195 0.01630 D6 -2.13098 0.00002 -0.00040 -0.00094 -0.00134 -2.13232 D7 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D8 -3.14021 0.00001 -0.00006 -0.00140 -0.00145 3.14152 D9 3.14027 -0.00001 0.00006 0.00136 0.00142 -3.14150 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D11 0.94477 -0.00005 -0.00018 0.00033 0.00014 0.94491 D12 3.09406 -0.00007 -0.00111 -0.00114 -0.00225 3.09181 D13 -1.09946 0.00010 -0.00007 -0.00001 -0.00007 -1.09953 D14 3.10348 -0.00004 0.00013 -0.00007 0.00006 3.10354 D15 -1.03042 -0.00005 -0.00079 -0.00154 -0.00234 -1.03275 D16 1.05925 0.00012 0.00025 -0.00042 -0.00016 1.05909 D17 -1.08389 0.00004 -0.00009 0.00018 0.00009 -1.08380 D18 1.06540 0.00003 -0.00101 -0.00129 -0.00230 1.06310 D19 -3.12812 0.00020 0.00003 -0.00016 -0.00013 -3.12824 D20 -0.95621 0.00001 0.00035 -0.00020 0.00015 -0.95606 D21 -3.08018 0.00001 0.00057 0.00072 0.00129 -3.07889 D22 1.16778 -0.00012 0.00036 -0.00131 -0.00095 1.16682 D23 1.08089 0.00010 0.00007 0.00059 0.00066 1.08155 D24 -1.04308 0.00010 0.00029 0.00150 0.00180 -1.04129 D25 -3.07831 -0.00004 0.00008 -0.00053 -0.00045 -3.07876 D26 -3.12101 0.00008 -0.00006 0.00077 0.00071 -3.12030 D27 1.03820 0.00008 0.00016 0.00169 0.00185 1.04005 D28 -0.99702 -0.00006 -0.00005 -0.00034 -0.00039 -0.99742 D29 0.99482 0.00008 -0.00020 0.00087 0.00068 0.99549 D30 -2.14804 0.00007 -0.00014 0.00218 0.00204 -2.14599 D31 3.12461 0.00003 0.00007 0.00052 0.00059 3.12521 D32 -0.01824 0.00002 0.00013 0.00183 0.00196 -0.01628 D33 -1.00927 -0.00001 0.00034 -0.00040 -0.00005 -1.00933 D34 2.13106 -0.00002 0.00040 0.00091 0.00131 2.13237 D35 -0.94528 0.00005 0.00020 -0.00016 0.00004 -0.94523 D36 -3.09461 0.00007 0.00113 0.00133 0.00245 -3.09215 D37 1.09888 -0.00010 0.00009 0.00019 0.00027 1.09915 D38 -3.10389 0.00004 -0.00012 0.00022 0.00010 -3.10379 D39 1.02997 0.00005 0.00081 0.00170 0.00251 1.03248 D40 -1.05973 -0.00012 -0.00023 0.00056 0.00032 -1.05941 D41 1.08346 -0.00004 0.00010 -0.00003 0.00007 1.08353 D42 -1.06587 -0.00003 0.00103 0.00145 0.00248 -1.06339 D43 3.12761 -0.00020 -0.00001 0.00031 0.00030 3.12791 D44 3.07972 -0.00001 -0.00056 -0.00053 -0.00109 3.07863 D45 -1.16826 0.00012 -0.00035 0.00150 0.00116 -1.16710 D46 0.95579 -0.00001 -0.00034 0.00037 0.00003 0.95583 D47 1.04271 -0.00010 -0.00028 -0.00135 -0.00163 1.04108 D48 3.07791 0.00004 -0.00007 0.00069 0.00062 3.07853 D49 -1.08122 -0.00010 -0.00006 -0.00044 -0.00050 -1.08172 D50 -1.03861 -0.00008 -0.00015 -0.00153 -0.00168 -1.04029 D51 0.99660 0.00006 0.00006 0.00051 0.00057 0.99717 D52 3.12065 -0.00008 0.00007 -0.00062 -0.00055 3.12010 D53 0.00035 0.00000 -0.00001 -0.00012 -0.00014 0.00022 D54 2.12088 -0.00005 -0.00094 -0.00099 -0.00192 2.11895 D55 -2.13827 -0.00029 -0.00001 -0.00298 -0.00298 -2.14125 D56 -2.12007 0.00005 0.00091 0.00071 0.00162 -2.11844 D57 0.00046 0.00000 -0.00001 -0.00016 -0.00017 0.00029 D58 2.02450 -0.00024 0.00092 -0.00214 -0.00123 2.02327 D59 2.13917 0.00028 -0.00002 0.00267 0.00265 2.14182 D60 -2.02349 0.00023 -0.00095 0.00181 0.00086 -2.02263 D61 0.00055 0.00000 -0.00002 -0.00018 -0.00020 0.00035 D62 1.84929 -0.00004 0.00040 0.00760 0.00801 1.85729 D63 -0.24130 0.00007 0.00034 0.00752 0.00788 -0.23343 D64 -2.32340 0.00017 0.00053 0.00933 0.00987 -2.31354 D65 -1.85012 0.00005 -0.00038 -0.00733 -0.00771 -1.85782 D66 0.24040 -0.00007 -0.00031 -0.00724 -0.00756 0.23285 D67 2.32253 -0.00017 -0.00050 -0.00906 -0.00957 2.31296 D68 0.00029 0.00000 -0.00001 -0.00012 -0.00013 0.00016 D69 2.10996 0.00002 -0.00036 -0.00020 -0.00056 2.10940 D70 -2.10316 -0.00009 0.00018 -0.00146 -0.00128 -2.10443 D71 -2.10930 -0.00002 0.00034 -0.00006 0.00028 -2.10902 D72 0.00037 0.00000 -0.00001 -0.00014 -0.00015 0.00022 D73 2.07044 -0.00011 0.00053 -0.00140 -0.00087 2.06957 D74 2.10384 0.00009 -0.00020 0.00119 0.00099 2.10483 D75 -2.06968 0.00011 -0.00055 0.00111 0.00056 -2.06911 D76 0.00039 0.00000 -0.00001 -0.00014 -0.00016 0.00024 D77 0.40312 -0.00028 -0.00046 -0.01311 -0.01357 0.38955 D78 -1.70987 -0.00009 -0.00136 -0.01253 -0.01389 -1.72376 D79 2.45996 -0.00016 0.00082 -0.01140 -0.01058 2.44937 D80 -0.40274 0.00028 0.00045 0.01299 0.01344 -0.38931 D81 1.71029 0.00008 0.00135 0.01239 0.01374 1.72403 D82 -2.45956 0.00016 -0.00083 0.01129 0.01046 -2.44910 Item Value Threshold Converged? Maximum Force 0.000837 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045418 0.001800 NO RMS Displacement 0.005759 0.001200 NO Predicted change in Energy=-3.093537D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751969 0.014134 0.018261 2 6 0 -2.855319 0.640006 -1.353573 3 6 0 -2.855631 -1.948854 -1.354975 4 6 0 -2.752157 -1.324497 0.017538 5 1 0 -2.684151 0.622173 0.916477 6 1 0 -2.684493 -1.933524 0.915094 7 6 0 -1.688692 0.122411 -2.231557 8 6 0 -1.688770 -1.430582 -2.232243 9 1 0 -2.836591 -3.041946 -1.321150 10 1 0 -2.836014 1.733057 -1.318573 11 6 0 -4.162407 -1.432029 -2.026931 12 1 0 -4.227272 -1.821444 -3.050827 13 1 0 -5.026943 -1.823863 -1.483014 14 6 0 -4.162290 0.124218 -2.025964 15 1 0 -4.227321 0.514923 -3.049357 16 1 0 -5.026643 0.515494 -1.481355 17 1 0 -1.787159 -1.840645 -3.244819 18 1 0 -1.787334 0.533399 -3.243727 19 8 0 -0.396660 0.488611 -1.752479 20 8 0 -0.396934 -1.797345 -1.753032 21 6 0 0.218813 -0.654567 -1.194489 22 1 0 0.113351 -0.654843 -0.099873 23 1 0 1.280755 -0.654594 -1.468245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511398 0.000000 3 C 2.397883 2.588860 0.000000 4 C 1.338632 2.397886 1.511396 0.000000 5 H 1.086786 2.276564 3.434979 2.145284 0.000000 6 H 2.145282 3.434980 2.276563 1.086784 2.555698 7 C 2.490775 1.549122 2.533828 2.878008 3.339284 8 C 2.877910 2.533818 1.549119 2.490694 3.888319 9 H 3.337785 3.682142 1.093782 2.179184 4.296043 10 H 2.179193 1.093782 3.682143 3.337793 2.500515 11 C 2.874636 2.540712 1.557657 2.486005 3.881834 12 H 3.868483 3.289629 2.184845 3.440608 4.908359 13 H 3.287486 3.286845 2.178672 2.770501 4.150822 14 C 2.485956 1.557665 2.540711 2.874570 3.330287 15 H 3.440600 2.184884 3.289781 3.868516 4.256843 16 H 2.770262 2.178641 3.286682 3.287177 3.353841 17 H 3.875404 3.297182 2.173673 3.441017 4.917972 18 H 3.441035 2.173624 3.297002 3.875373 4.256696 19 O 2.984648 2.495406 3.485080 3.459579 3.517638 20 O 3.459064 3.484810 2.495314 2.984221 4.267518 21 C 3.277723 3.339388 3.339631 3.277876 3.809651 22 H 2.944748 3.472952 3.473413 2.945056 3.238789 23 H 4.349685 4.335464 4.335623 4.349793 4.799741 6 7 8 9 10 6 H 0.000000 7 C 3.888432 0.000000 8 C 3.339183 1.552994 0.000000 9 H 2.500505 3.487072 2.178091 0.000000 10 H 4.296050 2.178088 3.487058 4.775004 0.000000 11 C 3.330351 2.928723 2.482143 2.201760 3.504120 12 H 4.256908 3.300631 2.695709 2.532864 4.191751 13 H 3.354106 3.936015 3.443750 2.511487 4.180776 14 C 3.881754 2.482128 2.928867 3.504117 2.201766 15 H 4.908369 2.695830 3.301047 4.191914 2.532824 16 H 4.150461 3.443724 3.936044 4.180595 2.511536 17 H 4.256608 2.211332 1.096879 2.498987 4.193074 18 H 4.917968 1.096873 2.211343 4.192892 2.499025 19 O 4.268122 1.425820 2.362842 4.313252 2.772610 20 O 3.517153 2.362856 1.425832 2.772631 4.312958 21 C 3.809889 2.306031 2.306080 3.879577 3.879189 22 H 3.239307 2.897509 2.897656 3.986470 3.985731 23 H 4.799912 3.162910 3.162898 4.761683 4.761414 11 12 13 14 15 11 C 0.000000 12 H 1.097367 0.000000 13 H 1.093985 1.759977 0.000000 14 C 1.556248 2.200038 2.199418 0.000000 15 H 2.200043 2.336367 2.926217 1.097366 0.000000 16 H 2.199410 2.926349 2.339358 1.093984 1.759985 17 H 2.700374 2.447887 3.687878 3.314747 3.397249 18 H 3.314283 3.396438 4.376284 2.700147 2.447786 19 O 4.236157 4.657858 5.182631 3.793092 4.044322 20 O 3.793054 4.044297 4.637952 4.236131 4.658208 21 C 4.526863 4.957344 5.382235 4.526800 4.957453 22 H 4.753911 5.376811 5.449982 4.753722 5.376731 23 H 5.526712 5.848458 6.415174 5.526693 5.848639 16 17 18 19 20 16 H 0.000000 17 H 4.376695 0.000000 18 H 3.687736 2.374045 0.000000 19 O 4.637992 3.096127 2.039559 0.000000 20 O 5.182397 2.039614 3.096410 2.285957 0.000000 21 C 5.382020 3.103958 3.104072 1.413158 1.413173 22 H 5.449561 3.861185 3.861132 2.073332 2.073316 23 H 6.415025 3.738318 3.738560 2.049739 2.049786 21 22 23 21 C 0.000000 22 H 1.099685 0.000000 23 H 1.096660 1.798688 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 -0.636685 0.668932 1.480633 2 6 0 -0.730866 1.294409 0.107959 3 6 0 -0.731093 -1.294451 0.107295 4 6 0 -0.636829 -0.669700 1.480291 5 1 0 -0.574901 1.277230 2.379109 6 1 0 -0.575159 -1.278468 2.378455 7 6 0 0.441629 0.776600 -0.762045 8 6 0 0.441601 -0.776394 -0.762288 9 1 0 -0.712249 -2.387533 0.141559 10 1 0 -0.711827 2.387471 0.142775 11 6 0 -2.033355 -0.777859 -0.573544 12 1 0 -2.091351 -1.167568 -1.597740 13 1 0 -2.901503 -1.169564 -0.035316 14 6 0 -2.033290 0.778389 -0.573021 15 1 0 -2.091478 1.168799 -1.596937 16 1 0 -2.901281 1.169794 -0.034323 17 1 0 0.350007 -1.186750 -1.775383 18 1 0 0.349755 1.187295 -1.774971 19 8 0 1.730414 1.142976 -0.274432 20 8 0 1.730210 -1.142980 -0.274333 21 6 0 2.342170 -0.000023 0.287994 22 1 0 2.229381 0.000010 1.381879 23 1 0 3.405921 -0.000096 0.021354 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401119 1.1612076 1.0588890 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 674.8122763272 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000676 -0.000010 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=164757679. 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) = -500.585700979 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000131657 0.000141881 -0.000073516 2 6 -0.000094147 0.000003456 0.000340850 3 6 -0.000091655 -0.000002684 0.000341649 4 6 0.000128092 -0.000140966 -0.000073227 5 1 -0.000002730 -0.000024505 -0.000076714 6 1 -0.000003068 0.000024378 -0.000076403 7 6 0.000247210 0.000267178 -0.000243955 8 6 0.000250519 -0.000268030 -0.000240445 9 1 -0.000004672 -0.000090631 -0.000029430 10 1 -0.000005154 0.000090529 -0.000028855 11 6 0.000250044 0.000136481 -0.000059271 12 1 -0.000038910 -0.000046728 -0.000024269 13 1 -0.000017953 -0.000070455 0.000045179 14 6 0.000250341 -0.000135798 -0.000056073 15 1 -0.000037411 0.000047079 -0.000024153 16 1 -0.000019424 0.000070485 0.000043462 17 1 0.000014315 -0.000035445 -0.000065814 18 1 0.000015157 0.000033883 -0.000068259 19 8 -0.000525793 0.000196484 0.000161936 20 8 -0.000521098 -0.000193039 0.000154803 21 6 0.000245713 -0.000002546 0.000265762 22 1 -0.000110223 0.000000316 0.000056720 23 1 -0.000060809 -0.000001322 -0.000269978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525793 RMS 0.000163788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000386054 RMS 0.000088121 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= -3.06D-05 DEPred=-3.09D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2528D-01 Trust test= 9.90D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01049 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04832 0.04886 Eigenvalues --- 0.04944 0.05005 0.05548 0.06534 0.06856 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08225 Eigenvalues --- 0.08376 0.08838 0.09668 0.10131 0.10206 Eigenvalues --- 0.11744 0.12147 0.12400 0.15070 0.16000 Eigenvalues --- 0.16865 0.18519 0.21738 0.23589 0.24233 Eigenvalues --- 0.25348 0.25538 0.27285 0.28067 0.28759 Eigenvalues --- 0.29826 0.32500 0.32905 0.33023 0.33093 Eigenvalues --- 0.33193 0.33196 0.33348 0.33381 0.33760 Eigenvalues --- 0.33927 0.34907 0.35907 0.36216 0.36246 Eigenvalues --- 0.37220 0.39078 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99049713D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98457 0.03481 -0.01938 Iteration 1 RMS(Cart)= 0.00125827 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R2 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.92742 -0.00010 -0.00007 0.00026 0.00019 2.92761 R5 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R6 2.94356 -0.00012 -0.00003 -0.00026 -0.00029 2.94327 R7 2.85612 -0.00012 -0.00001 -0.00063 -0.00064 2.85548 R8 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92760 R9 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R10 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94326 R11 2.05372 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R12 2.93473 0.00026 0.00000 0.00178 0.00178 2.93651 R13 2.07279 0.00007 -0.00001 0.00037 0.00036 2.07315 R14 2.69441 -0.00039 -0.00026 -0.00112 -0.00137 2.69304 R15 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07316 R16 2.69443 -0.00039 -0.00026 -0.00113 -0.00138 2.69305 R17 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R18 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06757 R19 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R20 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R21 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R22 2.67048 0.00021 -0.00027 0.00043 0.00016 2.67064 R23 2.67051 0.00021 -0.00027 0.00042 0.00015 2.67066 R24 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R25 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A3 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A4 1.90135 -0.00006 -0.00003 -0.00084 -0.00087 1.90048 A5 1.96446 0.00001 0.00006 0.00027 0.00033 1.96479 A6 1.88816 0.00005 0.00005 0.00071 0.00077 1.88892 A7 1.91638 0.00002 0.00004 -0.00010 -0.00006 1.91632 A8 1.85105 -0.00005 -0.00014 -0.00006 -0.00020 1.85085 A9 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A10 1.90127 -0.00006 -0.00003 -0.00081 -0.00084 1.90043 A11 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A12 1.88822 0.00005 0.00005 0.00069 0.00074 1.88896 A13 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A14 1.85107 -0.00005 -0.00014 -0.00006 -0.00020 1.85087 A15 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93855 A16 1.99720 0.00003 0.00003 0.00019 0.00023 1.99743 A17 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A18 2.12088 -0.00004 0.00017 0.00003 0.00021 2.12108 A19 1.91169 0.00000 0.00005 -0.00023 -0.00018 1.91151 A20 1.90718 0.00009 -0.00013 0.00093 0.00080 1.90798 A21 1.98906 -0.00024 -0.00005 -0.00205 -0.00210 1.98696 A22 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95491 A23 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A24 1.87058 0.00008 0.00029 0.00065 0.00094 1.87152 A25 1.91171 0.00000 0.00005 -0.00023 -0.00019 1.91152 A26 1.90725 0.00009 -0.00013 0.00091 0.00078 1.90802 A27 1.98894 -0.00023 -0.00005 -0.00201 -0.00206 1.98688 A28 1.95439 -0.00002 -0.00012 0.00062 0.00050 1.95489 A29 1.83075 0.00008 -0.00003 0.00006 0.00003 1.83078 A30 1.87064 0.00007 0.00029 0.00063 0.00092 1.87156 A31 1.91172 0.00000 -0.00008 0.00024 0.00017 1.91188 A32 1.90674 -0.00006 -0.00009 -0.00031 -0.00041 1.90633 A33 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A34 1.86511 -0.00001 0.00010 -0.00026 -0.00016 1.86495 A35 1.93419 0.00003 -0.00001 0.00021 0.00021 1.93440 A36 1.93684 0.00000 0.00005 -0.00011 -0.00006 1.93678 A37 1.90865 0.00003 0.00002 0.00021 0.00024 1.90888 A38 1.91176 0.00000 -0.00008 0.00022 0.00015 1.91191 A39 1.90669 -0.00006 -0.00009 -0.00029 -0.00038 1.90631 A40 1.93420 0.00003 -0.00001 0.00021 0.00020 1.93440 A41 1.93683 0.00000 0.00005 -0.00010 -0.00005 1.93677 A42 1.86513 -0.00001 0.00010 -0.00027 -0.00017 1.86496 A43 1.89607 -0.00012 -0.00003 0.00094 0.00090 1.89697 A44 1.89610 -0.00012 -0.00003 0.00092 0.00088 1.89698 A45 1.88424 0.00010 0.00009 0.00053 0.00062 1.88486 A46 1.92994 -0.00005 0.00010 -0.00013 -0.00004 1.92990 A47 1.89990 -0.00009 0.00014 -0.00086 -0.00072 1.89918 A48 1.92989 -0.00005 0.00010 -0.00013 -0.00003 1.92986 A49 1.89995 -0.00009 0.00014 -0.00087 -0.00074 1.89921 A50 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 D1 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D2 -3.12525 -0.00002 -0.00001 -0.00026 -0.00027 -3.12552 D3 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D4 2.14607 0.00000 0.00007 -0.00079 -0.00072 2.14534 D5 0.01630 0.00002 0.00000 -0.00025 -0.00026 0.01604 D6 -2.13232 -0.00006 -0.00008 -0.00092 -0.00100 -2.13332 D7 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 D8 3.14152 0.00004 0.00001 0.00002 0.00002 3.14155 D9 -3.14150 -0.00004 -0.00001 -0.00002 -0.00003 -3.14153 D10 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.94491 0.00001 -0.00005 0.00054 0.00049 0.94540 D12 3.09181 0.00004 -0.00026 0.00176 0.00150 3.09331 D13 -1.09953 0.00005 -0.00002 0.00190 0.00189 -1.09764 D14 3.10354 0.00000 0.00003 0.00025 0.00029 3.10382 D15 -1.03275 0.00003 -0.00017 0.00147 0.00130 -1.03145 D16 1.05909 0.00004 0.00007 0.00162 0.00169 1.06078 D17 -1.08380 0.00001 -0.00002 0.00015 0.00012 -1.08368 D18 1.06310 0.00004 -0.00023 0.00137 0.00114 1.06423 D19 -3.12824 0.00005 0.00001 0.00151 0.00152 -3.12672 D20 -0.95606 0.00009 0.00009 0.00089 0.00098 -0.95508 D21 -3.07889 0.00003 0.00013 0.00035 0.00048 -3.07841 D22 1.16682 0.00008 0.00011 0.00071 0.00082 1.16764 D23 1.08155 0.00002 0.00001 0.00023 0.00024 1.08179 D24 -1.04129 -0.00004 0.00005 -0.00030 -0.00025 -1.04154 D25 -3.07876 0.00000 0.00003 0.00005 0.00008 -3.07867 D26 -3.12030 0.00002 -0.00003 0.00007 0.00004 -3.12026 D27 1.04005 -0.00004 0.00001 -0.00046 -0.00045 1.03960 D28 -0.99742 0.00000 -0.00001 -0.00011 -0.00011 -0.99753 D29 0.99549 0.00003 -0.00006 0.00079 0.00073 0.99622 D30 -2.14599 0.00000 -0.00007 0.00076 0.00070 -2.14530 D31 3.12521 0.00001 0.00001 0.00027 0.00028 3.12549 D32 -0.01628 -0.00002 0.00000 0.00025 0.00025 -0.01603 D33 -1.00933 0.00010 0.00009 0.00092 0.00101 -1.00832 D34 2.13237 0.00006 0.00009 0.00090 0.00098 2.13335 D35 -0.94523 -0.00001 0.00005 -0.00042 -0.00037 -0.94560 D36 -3.09215 -0.00004 0.00026 -0.00163 -0.00137 -3.09352 D37 1.09915 -0.00005 0.00002 -0.00176 -0.00174 1.09741 D38 -3.10379 0.00000 -0.00003 -0.00016 -0.00019 -3.10398 D39 1.03248 -0.00003 0.00017 -0.00137 -0.00120 1.03128 D40 -1.05941 -0.00004 -0.00007 -0.00151 -0.00157 -1.06098 D41 1.08353 -0.00001 0.00003 -0.00005 -0.00002 1.08350 D42 -1.06339 -0.00004 0.00023 -0.00126 -0.00103 -1.06442 D43 3.12791 -0.00005 -0.00001 -0.00139 -0.00140 3.12651 D44 3.07863 -0.00003 -0.00013 -0.00025 -0.00038 3.07825 D45 -1.16710 -0.00008 -0.00011 -0.00060 -0.00071 -1.16781 D46 0.95583 -0.00009 -0.00009 -0.00080 -0.00089 0.95494 D47 1.04108 0.00004 -0.00005 0.00039 0.00034 1.04141 D48 3.07853 0.00000 -0.00003 0.00004 0.00001 3.07854 D49 -1.08172 -0.00002 -0.00001 -0.00016 -0.00017 -1.08189 D50 -1.04029 0.00004 -0.00001 0.00056 0.00054 -1.03974 D51 0.99717 0.00000 0.00001 0.00021 0.00021 0.99738 D52 3.12010 -0.00002 0.00003 0.00001 0.00003 3.12013 D53 0.00022 0.00000 0.00000 -0.00008 -0.00008 0.00014 D54 2.11895 0.00010 -0.00022 0.00132 0.00111 2.12006 D55 -2.14125 0.00023 0.00004 0.00241 0.00246 -2.13879 D56 -2.11844 -0.00010 0.00022 -0.00151 -0.00129 -2.11974 D57 0.00029 0.00000 0.00000 -0.00011 -0.00011 0.00018 D58 2.02327 0.00013 0.00026 0.00099 0.00125 2.02452 D59 2.14182 -0.00023 -0.00005 -0.00262 -0.00266 2.13916 D60 -2.02263 -0.00013 -0.00026 -0.00122 -0.00148 -2.02411 D61 0.00035 0.00000 0.00000 -0.00012 -0.00013 0.00022 D62 1.85729 -0.00004 -0.00002 0.00199 0.00197 1.85926 D63 -0.23343 0.00004 -0.00003 0.00338 0.00335 -0.23007 D64 -2.31354 -0.00001 -0.00001 0.00233 0.00232 -2.31121 D65 -1.85782 0.00004 0.00002 -0.00180 -0.00178 -1.85961 D66 0.23285 -0.00004 0.00003 -0.00318 -0.00314 0.22970 D67 2.31296 0.00002 0.00002 -0.00213 -0.00212 2.31084 D68 0.00016 0.00000 0.00000 -0.00006 -0.00006 0.00010 D69 2.10940 0.00004 -0.00009 0.00049 0.00040 2.10981 D70 -2.10443 0.00005 0.00007 0.00023 0.00029 -2.10414 D71 -2.10902 -0.00004 0.00008 -0.00064 -0.00056 -2.10958 D72 0.00022 0.00000 0.00000 -0.00009 -0.00009 0.00013 D73 2.06957 0.00001 0.00015 -0.00035 -0.00020 2.06937 D74 2.10483 -0.00005 -0.00007 -0.00038 -0.00045 2.10438 D75 -2.06911 -0.00001 -0.00015 0.00017 0.00002 -2.06910 D76 0.00024 0.00000 0.00000 -0.00009 -0.00009 0.00014 D77 0.38955 -0.00005 0.00009 -0.00557 -0.00548 0.38407 D78 -1.72376 -0.00001 -0.00015 -0.00567 -0.00581 -1.72957 D79 2.44937 -0.00016 0.00038 -0.00678 -0.00641 2.44297 D80 -0.38931 0.00005 -0.00009 0.00548 0.00540 -0.38391 D81 1.72403 0.00001 0.00014 0.00558 0.00572 1.72975 D82 -2.44910 0.00016 -0.00038 0.00669 0.00631 -2.44279 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005963 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-5.018551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751066 0.014227 0.017588 2 6 0 -2.855783 0.640255 -1.353692 3 6 0 -2.856044 -1.949078 -1.355080 4 6 0 -2.751221 -1.324543 0.016873 5 1 0 -2.682360 0.621807 0.915881 6 1 0 -2.682645 -1.933098 0.914514 7 6 0 -1.688898 0.122912 -2.231661 8 6 0 -1.688986 -1.431025 -2.232396 9 1 0 -2.837237 -3.042350 -1.321362 10 1 0 -2.836753 1.733487 -1.318807 11 6 0 -4.162409 -1.431984 -2.027281 12 1 0 -4.227506 -1.821671 -3.051128 13 1 0 -5.026999 -1.823786 -1.483167 14 6 0 -4.162296 0.124142 -2.026370 15 1 0 -4.227470 0.515040 -3.049749 16 1 0 -5.026754 0.515428 -1.481675 17 1 0 -1.786129 -1.841632 -3.245076 18 1 0 -1.786182 0.534502 -3.243925 19 8 0 -0.398834 0.488938 -1.749323 20 8 0 -0.399067 -1.797665 -1.750112 21 6 0 0.217985 -0.654613 -1.193372 22 1 0 0.115819 -0.655001 -0.098174 23 1 0 1.279003 -0.654602 -1.471316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511055 0.000000 3 C 2.397875 2.589334 0.000000 4 C 1.338770 2.397877 1.511055 0.000000 5 H 1.086648 2.276264 3.434659 2.145049 0.000000 6 H 2.145048 3.434659 2.276264 1.086647 2.554905 7 C 2.489806 1.549223 2.534514 2.877422 3.338096 8 C 2.877359 2.534509 1.549221 2.489757 3.887487 9 H 3.338095 3.682794 1.093953 2.179250 4.295962 10 H 2.179254 1.093953 3.682794 3.338098 2.500700 11 C 2.874875 2.540703 1.557508 2.486274 3.882113 12 H 3.868775 3.289984 2.184884 3.440811 4.908688 13 H 3.287922 3.286707 2.178337 2.771016 4.151347 14 C 2.486246 1.557513 2.540702 2.874833 3.330874 15 H 3.440806 2.184906 3.290075 3.868791 4.257345 16 H 2.770876 2.178320 3.286609 3.287733 3.354963 17 H 3.875602 3.298675 2.174476 3.440798 4.917857 18 H 3.440808 2.174445 3.298562 3.875584 4.256142 19 O 2.979986 2.493194 3.483852 3.455703 3.512187 20 O 3.455375 3.483684 2.493133 2.979716 4.263191 21 C 3.275520 3.339226 3.339377 3.275619 3.806600 22 H 2.946234 3.476267 3.476553 2.946429 3.238573 23 H 4.348060 4.334391 4.334489 4.348130 4.797951 6 7 8 9 10 6 H 0.000000 7 C 3.887560 0.000000 8 C 3.338034 1.553936 0.000000 9 H 2.500696 3.488009 2.178263 0.000000 10 H 4.295965 2.178262 3.488001 4.775837 0.000000 11 C 3.330912 2.928776 2.481914 2.201745 3.504212 12 H 4.257385 3.301130 2.695740 2.532783 4.192168 13 H 3.355118 3.936088 3.443536 2.511202 4.180715 14 C 3.882062 2.481903 2.928866 3.504210 2.201749 15 H 4.908691 2.695807 3.301384 4.192266 2.532758 16 H 4.151126 3.443520 3.936109 4.180606 2.511234 17 H 4.256089 2.212667 1.097067 2.499445 4.194734 18 H 4.917856 1.097064 2.212676 4.194620 2.499469 19 O 4.263575 1.425093 2.363071 4.312650 2.770866 20 O 3.511880 2.363084 1.425101 2.770873 4.312467 21 C 3.806752 2.306250 2.306279 3.879697 3.879456 22 H 3.238899 2.900676 2.900765 3.989507 3.989048 23 H 4.798061 3.160869 3.160859 4.761014 4.760849 11 12 13 14 15 11 C 0.000000 12 H 1.097431 0.000000 13 H 1.094113 1.760027 0.000000 14 C 1.556126 2.200129 2.199365 0.000000 15 H 2.200131 2.336712 2.926352 1.097430 0.000000 16 H 2.199361 2.926433 2.339214 1.094114 1.760032 17 H 2.701396 2.449150 3.688886 3.315973 3.398853 18 H 3.315682 3.398351 4.377749 2.701251 2.449075 19 O 4.234583 4.657503 5.180679 3.791237 4.043543 20 O 3.791212 4.043533 4.635698 4.234567 4.657717 21 C 4.526319 4.957385 5.381524 4.526280 4.957448 22 H 4.756931 5.380105 5.452783 4.756814 5.380051 23 H 5.524707 5.846324 6.413485 5.524696 5.846432 16 17 18 19 20 16 H 0.000000 17 H 4.378008 0.000000 18 H 3.688794 2.376134 0.000000 19 O 4.635728 3.097324 2.039766 0.000000 20 O 5.180535 2.039801 3.097510 2.286603 0.000000 21 C 5.381394 3.104025 3.104101 1.413243 1.413252 22 H 5.452526 3.863741 3.863713 2.073586 2.073569 23 H 6.413397 3.735010 3.735167 2.049417 2.049449 21 22 23 21 C 0.000000 22 H 1.099954 0.000000 23 H 1.096819 1.799588 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 -0.633668 0.669141 1.480223 2 6 0 -0.730832 1.294653 0.108151 3 6 0 -0.730973 -1.294680 0.107728 4 6 0 -0.633761 -0.669629 1.480006 5 1 0 -0.569956 1.277059 2.378655 6 1 0 -0.570121 -1.277846 2.378239 7 6 0 0.440910 0.777036 -0.763162 8 6 0 0.440894 -0.776901 -0.763317 9 1 0 -0.712305 -2.387938 0.141957 10 1 0 -0.712043 2.387899 0.142733 11 6 0 -2.033625 -0.777896 -0.571876 12 1 0 -2.093045 -1.167968 -1.595922 13 1 0 -2.901192 -1.169535 -0.032403 14 6 0 -2.033585 0.778230 -0.571545 15 1 0 -2.093118 1.168744 -1.595414 16 1 0 -2.901057 1.169679 -0.031782 17 1 0 0.349367 -1.187890 -1.776366 18 1 0 0.349205 1.188245 -1.776101 19 8 0 1.728272 1.143300 -0.273838 20 8 0 1.728143 -1.143302 -0.273775 21 6 0 2.342059 -0.000015 0.285940 22 1 0 2.233842 0.000000 1.380558 23 1 0 3.404597 -0.000060 0.013865 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400953 1.1622042 1.0594407 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 674.9023947575 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000433 -0.000008 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585707262 A.U. after 8 cycles NFock= 8 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 0.000024449 -0.000095587 0.000004406 2 6 -0.000077494 0.000026508 -0.000000716 3 6 -0.000076665 -0.000025819 -0.000000067 4 6 0.000023318 0.000095893 0.000004509 5 1 0.000011989 0.000044426 -0.000011895 6 1 0.000011789 -0.000044590 -0.000011859 7 6 -0.000024652 -0.000052541 -0.000168939 8 6 -0.000023268 0.000051532 -0.000166472 9 1 0.000004693 0.000022393 -0.000017197 10 1 0.000004381 -0.000022402 -0.000017077 11 6 0.000059159 0.000033736 0.000039151 12 1 -0.000010463 -0.000025339 0.000014160 13 1 0.000007030 -0.000023109 -0.000015806 14 6 0.000059623 -0.000033348 0.000041232 15 1 -0.000009701 0.000025667 0.000013961 16 1 0.000006424 0.000023042 -0.000016858 17 1 0.000001678 0.000041824 0.000022601 18 1 0.000002309 -0.000043238 0.000021286 19 8 -0.000128873 0.000132254 0.000149556 20 8 -0.000126408 -0.000129454 0.000144022 21 6 0.000415940 -0.000001828 0.000185176 22 1 -0.000073526 0.000000830 -0.000134797 23 1 -0.000081733 -0.000000851 -0.000078377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415940 RMS 0.000083067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134020 RMS 0.000032502 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= -6.28D-06 DEPred=-5.02D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4616D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00626 0.00726 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02958 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05470 0.06535 0.06677 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08480 0.08779 0.09215 0.10140 0.10351 Eigenvalues --- 0.11747 0.12151 0.12552 0.15297 0.16000 Eigenvalues --- 0.16852 0.18523 0.21829 0.23907 0.24230 Eigenvalues --- 0.25538 0.25940 0.27249 0.28068 0.28835 Eigenvalues --- 0.29994 0.32703 0.32905 0.33023 0.33088 Eigenvalues --- 0.33195 0.33201 0.33363 0.33381 0.33870 Eigenvalues --- 0.34498 0.35555 0.35919 0.36216 0.37125 Eigenvalues --- 0.39089 0.39433 0.52161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.37625392D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39520 -0.35525 -0.06323 0.02329 Iteration 1 RMS(Cart)= 0.00121140 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85548 0.00000 -0.00028 0.00008 -0.00020 2.85528 R2 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R5 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R8 2.92760 -0.00001 0.00023 -0.00003 0.00020 2.92780 R9 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R10 2.94326 -0.00006 -0.00004 -0.00031 -0.00035 2.94291 R11 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R12 2.93651 -0.00006 0.00076 -0.00056 0.00020 2.93672 R13 2.07315 -0.00004 0.00019 -0.00015 0.00003 2.07318 R14 2.69304 0.00006 -0.00030 0.00004 -0.00027 2.69277 R15 2.07316 -0.00004 0.00018 -0.00016 0.00003 2.07318 R16 2.69305 0.00006 -0.00031 0.00003 -0.00028 2.69277 R17 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R18 2.06757 -0.00001 0.00020 -0.00012 0.00008 2.06765 R19 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R20 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R21 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R22 2.67064 0.00013 0.00035 0.00009 0.00044 2.67108 R23 2.67066 0.00013 0.00035 0.00008 0.00043 2.67109 R24 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R25 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A3 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A4 1.90048 -0.00003 -0.00030 -0.00032 -0.00062 1.89986 A5 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A6 1.88892 0.00001 0.00023 0.00016 0.00039 1.88931 A7 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A8 1.85085 0.00002 0.00011 0.00017 0.00027 1.85112 A9 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A10 1.90043 -0.00003 -0.00029 -0.00031 -0.00059 1.89984 A11 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A12 1.88896 0.00001 0.00022 0.00014 0.00036 1.88932 A13 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A14 1.85087 0.00002 0.00010 0.00016 0.00027 1.85113 A15 1.93855 0.00000 -0.00001 -0.00002 -0.00004 1.93851 A16 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A17 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A18 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A19 1.91151 0.00000 -0.00015 0.00007 -0.00007 1.91144 A20 1.90798 0.00003 0.00047 0.00004 0.00051 1.90849 A21 1.98696 -0.00007 -0.00071 -0.00049 -0.00119 1.98577 A22 1.95491 -0.00002 0.00031 -0.00039 -0.00008 1.95483 A23 1.83077 0.00003 0.00003 0.00016 0.00019 1.83095 A24 1.87152 0.00003 0.00003 0.00059 0.00063 1.87215 A25 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A26 1.90802 0.00003 0.00046 0.00002 0.00048 1.90851 A27 1.98688 -0.00007 -0.00069 -0.00046 -0.00115 1.98573 A28 1.95489 -0.00002 0.00031 -0.00038 -0.00007 1.95482 A29 1.83078 0.00003 0.00003 0.00016 0.00018 1.83096 A30 1.87156 0.00002 0.00002 0.00058 0.00061 1.87216 A31 1.91188 -0.00001 0.00016 -0.00025 -0.00009 1.91179 A32 1.90633 -0.00001 -0.00001 -0.00009 -0.00010 1.90624 A33 1.90889 0.00000 0.00007 -0.00001 0.00006 1.90895 A34 1.86495 -0.00001 -0.00016 -0.00011 -0.00028 1.86468 A35 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A36 1.93678 0.00002 -0.00013 0.00028 0.00015 1.93693 A37 1.90888 0.00000 0.00007 0.00000 0.00006 1.90895 A38 1.91191 -0.00001 0.00015 -0.00026 -0.00011 1.91180 A39 1.90631 -0.00001 0.00000 -0.00008 -0.00008 1.90623 A40 1.93440 0.00001 0.00007 0.00017 0.00023 1.93463 A41 1.93677 0.00002 -0.00012 0.00028 0.00016 1.93693 A42 1.86496 -0.00001 -0.00017 -0.00012 -0.00028 1.86468 A43 1.89697 0.00001 0.00049 0.00059 0.00108 1.89804 A44 1.89698 0.00001 0.00049 0.00059 0.00106 1.89805 A45 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A46 1.92990 -0.00004 -0.00012 -0.00061 -0.00073 1.92917 A47 1.89918 0.00002 -0.00041 0.00049 0.00008 1.89926 A48 1.92986 -0.00004 -0.00012 -0.00060 -0.00071 1.92915 A49 1.89921 0.00002 -0.00041 0.00047 0.00006 1.89928 A50 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 D1 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D2 -3.12552 0.00000 -0.00011 0.00011 0.00000 -3.12552 D3 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D4 2.14534 -0.00002 -0.00041 -0.00075 -0.00116 2.14418 D5 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D6 -2.13332 0.00000 -0.00032 -0.00064 -0.00096 -2.13428 D7 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D8 3.14155 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D9 -3.14153 0.00000 0.00003 0.00057 0.00060 -3.14093 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D11 0.94540 0.00002 0.00026 0.00026 0.00052 0.94592 D12 3.09331 0.00001 0.00086 -0.00015 0.00071 3.09402 D13 -1.09764 0.00002 0.00076 0.00031 0.00108 -1.09656 D14 3.10382 0.00001 0.00007 0.00015 0.00022 3.10404 D15 -1.03145 0.00000 0.00067 -0.00027 0.00041 -1.03105 D16 1.06078 0.00000 0.00058 0.00020 0.00078 1.06156 D17 -1.08368 0.00001 0.00008 0.00015 0.00023 -1.08345 D18 1.06423 0.00000 0.00068 -0.00026 0.00042 1.06465 D19 -3.12672 0.00001 0.00059 0.00020 0.00079 -3.12593 D20 -0.95508 0.00001 0.00028 0.00006 0.00034 -0.95474 D21 -3.07841 0.00000 0.00006 0.00002 0.00008 -3.07833 D22 1.16764 0.00002 0.00017 0.00035 0.00052 1.16817 D23 1.08179 -0.00001 0.00010 -0.00016 -0.00006 1.08173 D24 -1.04154 -0.00002 -0.00012 -0.00020 -0.00032 -1.04186 D25 -3.07867 0.00000 -0.00001 0.00014 0.00013 -3.07855 D26 -3.12026 -0.00001 0.00007 -0.00021 -0.00015 -3.12040 D27 1.03960 -0.00002 -0.00016 -0.00025 -0.00041 1.03919 D28 -0.99753 0.00001 -0.00004 0.00008 0.00004 -0.99749 D29 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D30 -2.14530 0.00002 0.00040 0.00074 0.00114 -2.14416 D31 3.12549 0.00000 0.00011 -0.00009 0.00002 3.12551 D32 -0.01603 0.00000 0.00014 0.00046 0.00060 -0.01543 D33 -1.00832 0.00001 0.00029 0.00007 0.00036 -1.00795 D34 2.13335 0.00000 0.00031 0.00063 0.00094 2.13429 D35 -0.94560 -0.00002 -0.00021 -0.00020 -0.00040 -0.94600 D36 -3.09352 -0.00001 -0.00080 0.00022 -0.00058 -3.09411 D37 1.09741 -0.00002 -0.00071 -0.00024 -0.00094 1.09646 D38 -3.10398 -0.00001 -0.00003 -0.00009 -0.00013 -3.10411 D39 1.03128 0.00000 -0.00063 0.00032 -0.00031 1.03097 D40 -1.06098 0.00000 -0.00053 -0.00013 -0.00067 -1.06164 D41 1.08350 -0.00001 -0.00004 -0.00009 -0.00013 1.08337 D42 -1.06442 0.00000 -0.00063 0.00032 -0.00031 -1.06473 D43 3.12651 -0.00001 -0.00054 -0.00013 -0.00067 3.12584 D44 3.07825 0.00000 -0.00002 0.00004 0.00002 3.07827 D45 -1.16781 -0.00002 -0.00012 -0.00029 -0.00042 -1.16823 D46 0.95494 -0.00001 -0.00024 -0.00001 -0.00025 0.95469 D47 1.04141 0.00002 0.00016 0.00024 0.00040 1.04181 D48 3.07854 0.00000 0.00005 -0.00009 -0.00004 3.07850 D49 -1.08189 0.00001 -0.00007 0.00019 0.00012 -1.08177 D50 -1.03974 0.00002 0.00020 0.00030 0.00049 -1.03925 D51 0.99738 -0.00001 0.00009 -0.00003 0.00005 0.99744 D52 3.12013 0.00001 -0.00003 0.00025 0.00022 3.12036 D53 0.00014 0.00000 -0.00003 -0.00005 -0.00008 0.00006 D54 2.12006 0.00002 0.00066 -0.00022 0.00043 2.12049 D55 -2.13879 0.00006 0.00085 0.00037 0.00122 -2.13757 D56 -2.11974 -0.00002 -0.00074 0.00012 -0.00062 -2.12036 D57 0.00018 0.00000 -0.00004 -0.00006 -0.00010 0.00008 D58 2.02452 0.00004 0.00015 0.00053 0.00068 2.02520 D59 2.13916 -0.00006 -0.00094 -0.00049 -0.00143 2.13773 D60 -2.02411 -0.00004 -0.00025 -0.00067 -0.00092 -2.02502 D61 0.00022 0.00000 -0.00005 -0.00007 -0.00013 0.00010 D62 1.85926 0.00002 0.00097 0.00209 0.00306 1.86233 D63 -0.23007 0.00003 0.00153 0.00216 0.00370 -0.22638 D64 -2.31121 0.00003 0.00114 0.00225 0.00340 -2.30782 D65 -1.85961 -0.00002 -0.00089 -0.00198 -0.00287 -1.86248 D66 0.22970 -0.00003 -0.00145 -0.00204 -0.00349 0.22621 D67 2.31084 -0.00003 -0.00106 -0.00213 -0.00319 2.30766 D68 0.00010 0.00000 -0.00003 -0.00003 -0.00006 0.00004 D69 2.10981 0.00000 0.00025 -0.00026 -0.00001 2.10980 D70 -2.10414 0.00000 0.00001 -0.00011 -0.00011 -2.10425 D71 -2.10958 0.00000 -0.00032 0.00018 -0.00014 -2.10971 D72 0.00013 0.00000 -0.00004 -0.00004 -0.00008 0.00005 D73 2.06937 0.00000 -0.00028 0.00010 -0.00018 2.06919 D74 2.10438 0.00000 -0.00007 0.00003 -0.00004 2.10434 D75 -2.06910 0.00000 0.00020 -0.00019 0.00001 -2.06908 D76 0.00014 0.00000 -0.00004 -0.00005 -0.00009 0.00005 D77 0.38407 -0.00007 -0.00256 -0.00365 -0.00621 0.37786 D78 -1.72957 0.00003 -0.00242 -0.00261 -0.00502 -1.73460 D79 2.44297 -0.00007 -0.00321 -0.00276 -0.00598 2.43699 D80 -0.38391 0.00007 0.00253 0.00360 0.00612 -0.37779 D81 1.72975 -0.00003 0.00238 0.00255 0.00493 1.73468 D82 -2.44279 0.00007 0.00318 0.00270 0.00588 -2.43691 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008250 0.001800 NO RMS Displacement 0.001211 0.001200 NO Predicted change in Energy=-1.508868D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751427 0.014264 0.017381 2 6 0 -2.856530 0.640244 -1.353776 3 6 0 -2.856744 -1.949042 -1.355149 4 6 0 -2.751545 -1.324533 0.016672 5 1 0 -2.681947 0.621985 0.915488 6 1 0 -2.682168 -1.933218 0.914134 7 6 0 -1.689009 0.122992 -2.231133 8 6 0 -1.689107 -1.431052 -2.231915 9 1 0 -2.837933 -3.042352 -1.321636 10 1 0 -2.837539 1.733515 -1.319105 11 6 0 -4.162776 -1.431948 -2.027563 12 1 0 -4.227720 -1.821920 -3.051329 13 1 0 -5.027477 -1.823903 -1.483654 14 6 0 -4.162665 0.124077 -2.026709 15 1 0 -4.227602 0.515184 -3.050041 16 1 0 -5.027282 0.515556 -1.482323 17 1 0 -1.785203 -1.841562 -3.244750 18 1 0 -1.785132 0.534542 -3.243542 19 8 0 -0.400080 0.489211 -1.746331 20 8 0 -0.400272 -1.797931 -1.747355 21 6 0 0.219133 -0.654657 -1.193113 22 1 0 0.120185 -0.655151 -0.097747 23 1 0 1.279010 -0.654610 -1.475318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510950 0.000000 3 C 2.397812 2.589286 0.000000 4 C 1.338797 2.397811 1.510950 0.000000 5 H 1.086623 2.276043 3.434608 2.145146 0.000000 6 H 2.145145 3.434607 2.276044 1.086622 2.555204 7 C 2.489251 1.549326 2.534616 2.876967 3.337086 8 C 2.876942 2.534614 1.549324 2.489230 3.886752 9 H 3.338166 3.682784 1.093986 2.179319 4.296094 10 H 2.179321 1.093986 3.682784 3.338167 2.500623 11 C 2.874932 2.540521 1.557321 2.486364 3.882402 12 H 3.868849 3.290000 2.184665 3.440801 4.908943 13 H 3.288217 3.286625 2.178132 2.771320 4.152080 14 C 2.486353 1.557323 2.540520 2.874914 3.331210 15 H 3.440798 2.184672 3.290033 3.868854 4.257449 16 H 2.771267 2.178127 3.286587 3.288144 3.355804 17 H 3.875459 3.298922 2.174935 3.440641 4.917398 18 H 3.440645 2.174921 3.298874 3.875450 4.255521 19 O 2.977430 2.492199 3.483288 3.453584 3.508537 20 O 3.453444 3.483217 2.492170 2.977311 4.260606 21 C 3.276733 3.341001 3.341063 3.276773 3.806873 22 H 2.950852 3.480875 3.480994 2.950932 3.241861 23 H 4.349709 4.335218 4.335257 4.349736 4.799461 6 7 8 9 10 6 H 0.000000 7 C 3.886781 0.000000 8 C 3.337060 1.554044 0.000000 9 H 2.500622 3.488068 2.178233 0.000000 10 H 4.296095 2.178233 3.488065 4.775868 0.000000 11 C 3.331224 2.928960 2.482095 2.201578 3.504044 12 H 4.257466 3.301584 2.696065 2.532351 4.192174 13 H 3.355862 3.936306 3.443681 2.510970 4.180686 14 C 3.882382 2.482089 2.928996 3.504043 2.201580 15 H 4.908943 2.696086 3.301684 4.192211 2.532339 16 H 4.151995 3.443674 3.936316 4.180644 2.510984 17 H 4.255498 2.212725 1.097082 2.499701 4.194842 18 H 4.917396 1.097081 2.212729 4.194793 2.499711 19 O 4.260770 1.424951 2.363217 4.312242 2.769841 20 O 3.508401 2.363224 1.424954 2.769840 4.312166 21 C 3.806935 2.307212 2.307224 3.881142 3.881042 22 H 3.241996 2.903450 2.903487 3.993382 3.993191 23 H 4.799505 3.159914 3.159909 4.761738 4.761672 11 12 13 14 15 11 C 0.000000 12 H 1.097448 0.000000 13 H 1.094155 1.759893 0.000000 14 C 1.556025 2.200223 2.199417 0.000000 15 H 2.200224 2.337105 2.926551 1.097447 0.000000 16 H 2.199416 2.926581 2.339460 1.094155 1.759895 17 H 2.702255 2.450242 3.689731 3.316578 3.399629 18 H 3.316456 3.399425 4.378616 2.702189 2.450199 19 O 4.234126 4.657808 5.179991 3.790643 4.043545 20 O 3.790632 4.043548 4.634786 4.234117 4.657890 21 C 4.527871 4.958827 5.383166 4.527854 4.958847 22 H 4.761445 5.384169 5.457577 4.761396 5.384141 23 H 5.524696 5.845553 6.413977 5.524691 5.845592 16 17 18 19 20 16 H 0.000000 17 H 4.378726 0.000000 18 H 3.689687 2.376105 0.000000 19 O 4.634802 3.097795 2.040114 0.000000 20 O 5.179931 2.040130 3.097877 2.287142 0.000000 21 C 5.383114 3.104082 3.104116 1.413475 1.413479 22 H 5.457474 3.865450 3.865440 2.073179 2.073169 23 H 6.413943 3.732178 3.732247 2.049663 2.049677 21 22 23 21 C 0.000000 22 H 1.099826 0.000000 23 H 1.096804 1.800160 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 -0.632548 0.669293 1.479958 2 6 0 -0.731181 1.294637 0.108030 3 6 0 -0.731239 -1.294649 0.107845 4 6 0 -0.632586 -0.669504 1.479863 5 1 0 -0.567364 1.277431 2.378105 6 1 0 -0.567431 -1.277773 2.377924 7 6 0 0.440519 0.777053 -0.763541 8 6 0 0.440513 -0.776992 -0.763610 9 1 0 -0.712525 -2.387943 0.141950 10 1 0 -0.712417 2.387926 0.142288 11 6 0 -2.034097 -0.777941 -0.570994 12 1 0 -2.094161 -1.168387 -1.594877 13 1 0 -2.901346 -1.169699 -0.031013 14 6 0 -2.034079 0.778083 -0.570854 15 1 0 -2.094183 1.168717 -1.594662 16 1 0 -2.901292 1.169761 -0.030755 17 1 0 0.349247 -1.187973 -1.776701 18 1 0 0.349176 1.188132 -1.776584 19 8 0 1.727112 1.143571 -0.272799 20 8 0 1.727056 -1.143571 -0.272773 21 6 0 2.343760 -0.000007 0.283876 22 1 0 2.239617 -0.000003 1.378760 23 1 0 3.404963 -0.000026 0.006702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404763 1.1623284 1.0593472 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 674.9089078392 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000038 -0.000234 -0.000008 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709199 A.U. after 8 cycles NFock= 8 Conv=0.46D-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 0.000014729 -0.000121456 0.000036438 2 6 -0.000011168 0.000040900 -0.000101019 3 6 -0.000011038 -0.000040433 -0.000100732 4 6 0.000014130 0.000121314 0.000036508 5 1 0.000004179 0.000033536 0.000013986 6 1 0.000004105 -0.000033616 0.000013940 7 6 -0.000045315 -0.000167079 -0.000033836 8 6 -0.000044964 0.000166424 -0.000032206 9 1 0.000003108 0.000043050 0.000003961 10 1 0.000002990 -0.000043055 0.000003916 11 6 -0.000019443 -0.000026324 0.000027695 12 1 -0.000003105 0.000002650 0.000007419 13 1 0.000014818 0.000007362 -0.000018889 14 6 -0.000019290 0.000026534 0.000028523 15 1 -0.000002944 -0.000002561 0.000007224 16 1 0.000014690 -0.000007342 -0.000019269 17 1 -0.000001750 0.000024553 0.000025987 18 1 -0.000001445 -0.000025247 0.000025555 19 8 0.000064709 0.000092914 0.000072614 20 8 0.000065757 -0.000091474 0.000069649 21 6 -0.000025551 -0.000000949 -0.000003319 22 1 0.000027103 0.000000649 -0.000056240 23 1 -0.000044304 -0.000000349 -0.000007903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167079 RMS 0.000050317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110900 RMS 0.000021222 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= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1300D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03709 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05013 0.05513 0.06535 0.06882 Eigenvalues --- 0.07491 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08443 0.08792 0.09274 0.10145 0.10581 Eigenvalues --- 0.11747 0.12150 0.12699 0.15073 0.16000 Eigenvalues --- 0.16846 0.18526 0.21792 0.24102 0.24229 Eigenvalues --- 0.25538 0.25929 0.27387 0.28068 0.28673 Eigenvalues --- 0.30308 0.32833 0.32905 0.33023 0.33158 Eigenvalues --- 0.33195 0.33213 0.33381 0.33385 0.33897 Eigenvalues --- 0.34230 0.35737 0.35932 0.36216 0.37023 Eigenvalues --- 0.39101 0.39563 0.52345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.55951631D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35033 -0.40346 0.04049 0.01265 -0.00001 Iteration 1 RMS(Cart)= 0.00072282 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R2 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R5 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.85528 0.00005 -0.00001 0.00015 0.00013 2.85542 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 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 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R12 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R13 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R14 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R15 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R16 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R17 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R18 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R19 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R20 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R21 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R22 2.67108 0.00000 0.00016 -0.00005 0.00011 2.67119 R23 2.67109 0.00000 0.00016 -0.00006 0.00011 2.67119 R24 2.07837 -0.00006 -0.00015 -0.00001 -0.00015 2.07821 R25 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A3 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A4 1.89986 -0.00002 -0.00018 -0.00016 -0.00034 1.89952 A5 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A6 1.88931 0.00001 0.00010 0.00008 0.00018 1.88949 A7 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A8 1.85112 0.00002 0.00010 0.00016 0.00026 1.85139 A9 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A10 1.89984 -0.00002 -0.00017 -0.00015 -0.00032 1.89952 A11 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96493 A12 1.88932 0.00001 0.00009 0.00007 0.00017 1.88949 A13 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A14 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A15 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A16 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A17 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A18 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A19 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A20 1.90849 0.00000 0.00014 -0.00002 0.00012 1.90861 A21 1.98577 -0.00002 -0.00035 -0.00010 -0.00044 1.98533 A22 1.95483 -0.00001 -0.00004 -0.00008 -0.00012 1.95471 A23 1.83095 0.00003 0.00008 0.00019 0.00027 1.83122 A24 1.87215 0.00000 0.00017 -0.00002 0.00014 1.87229 A25 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A26 1.90851 0.00000 0.00013 -0.00002 0.00011 1.90862 A27 1.98573 -0.00002 -0.00033 -0.00009 -0.00042 1.98532 A28 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A29 1.83096 0.00003 0.00007 0.00019 0.00027 1.83123 A30 1.87216 0.00000 0.00016 -0.00003 0.00013 1.87229 A31 1.91179 0.00000 -0.00004 0.00006 0.00001 1.91181 A32 1.90624 0.00001 -0.00004 0.00011 0.00008 1.90632 A33 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A34 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A35 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A36 1.93693 0.00001 0.00008 -0.00005 0.00003 1.93697 A37 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A38 1.91180 0.00000 -0.00005 0.00005 0.00001 1.91181 A39 1.90623 0.00001 -0.00003 0.00012 0.00009 1.90632 A40 1.93463 0.00000 0.00008 -0.00009 0.00000 1.93463 A41 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A42 1.86468 0.00000 -0.00010 0.00001 -0.00010 1.86458 A43 1.89804 -0.00005 0.00027 -0.00014 0.00013 1.89818 A44 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A45 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A46 1.92917 0.00000 -0.00026 0.00016 -0.00010 1.92907 A47 1.89926 -0.00002 0.00004 -0.00026 -0.00021 1.89905 A48 1.92915 0.00000 -0.00025 0.00017 -0.00008 1.92907 A49 1.89928 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A50 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 D1 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D2 -3.12552 0.00000 0.00002 0.00005 0.00007 -3.12545 D3 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D4 2.14418 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D5 0.01544 0.00000 -0.00017 0.00003 -0.00015 0.01529 D6 -2.13428 0.00001 -0.00027 0.00001 -0.00026 -2.13453 D7 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D8 3.14093 0.00000 -0.00020 -0.00002 -0.00022 3.14072 D9 -3.14093 0.00000 0.00019 0.00002 0.00021 -3.14072 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.94592 0.00002 0.00015 0.00017 0.00032 0.94624 D12 3.09402 0.00001 0.00020 0.00007 0.00027 3.09428 D13 -1.09656 0.00000 0.00028 -0.00003 0.00024 -1.09632 D14 3.10404 0.00000 0.00006 -0.00005 0.00001 3.10405 D15 -1.03105 -0.00001 0.00010 -0.00015 -0.00005 -1.03109 D16 1.06156 -0.00002 0.00019 -0.00026 -0.00007 1.06149 D17 -1.08345 0.00000 0.00007 0.00007 0.00014 -1.08330 D18 1.06465 -0.00001 0.00011 -0.00003 0.00009 1.06474 D19 -3.12593 -0.00002 0.00020 -0.00013 0.00006 -3.12586 D20 -0.95474 -0.00001 0.00006 -0.00003 0.00003 -0.95471 D21 -3.07833 0.00000 -0.00002 0.00006 0.00005 -3.07828 D22 1.16817 0.00000 0.00015 -0.00004 0.00011 1.16828 D23 1.08173 -0.00002 -0.00004 -0.00010 -0.00014 1.08159 D24 -1.04186 -0.00001 -0.00012 0.00000 -0.00012 -1.04198 D25 -3.07855 -0.00001 0.00005 -0.00010 -0.00006 -3.07860 D26 -3.12040 -0.00001 -0.00006 0.00002 -0.00004 -3.12044 D27 1.03919 0.00000 -0.00014 0.00012 -0.00002 1.03917 D28 -0.99749 0.00000 0.00002 0.00002 0.00004 -0.99745 D29 0.99678 0.00001 0.00015 0.00012 0.00026 0.99705 D30 -2.14416 0.00001 0.00034 0.00013 0.00047 -2.14369 D31 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D32 -0.01543 0.00000 0.00017 -0.00003 0.00014 -0.01529 D33 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D34 2.13429 -0.00001 0.00026 -0.00002 0.00025 2.13454 D35 -0.94600 -0.00002 -0.00012 -0.00014 -0.00026 -0.94627 D36 -3.09411 -0.00001 -0.00016 -0.00004 -0.00021 -3.09431 D37 1.09646 0.00000 -0.00024 0.00007 -0.00018 1.09629 D38 -3.10411 0.00000 -0.00004 0.00008 0.00004 -3.10407 D39 1.03097 0.00001 -0.00008 0.00017 0.00010 1.03107 D40 -1.06164 0.00002 -0.00015 0.00028 0.00013 -1.06152 D41 1.08337 0.00000 -0.00005 -0.00005 -0.00009 1.08328 D42 -1.06473 0.00001 -0.00009 0.00005 -0.00003 -1.06476 D43 3.12584 0.00002 -0.00016 0.00016 0.00000 3.12583 D44 3.07827 0.00000 0.00004 -0.00004 0.00000 3.07827 D45 -1.16823 0.00000 -0.00012 0.00006 -0.00006 -1.16829 D46 0.95469 0.00001 -0.00004 0.00005 0.00001 0.95470 D47 1.04181 0.00001 0.00014 0.00002 0.00016 1.04197 D48 3.07850 0.00001 -0.00002 0.00012 0.00010 3.07859 D49 -1.08177 0.00002 0.00006 0.00011 0.00017 -1.08160 D50 -1.03925 0.00000 0.00017 -0.00010 0.00006 -1.03919 D51 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12036 0.00001 0.00008 -0.00001 0.00008 3.12043 D53 0.00006 0.00000 -0.00002 -0.00002 -0.00004 0.00002 D54 2.12049 0.00000 0.00012 -0.00008 0.00004 2.12053 D55 -2.13757 0.00001 0.00034 -0.00005 0.00029 -2.13728 D56 -2.12036 0.00000 -0.00017 0.00004 -0.00013 -2.12049 D57 0.00008 0.00000 -0.00003 -0.00003 -0.00005 0.00002 D58 2.02520 0.00001 0.00019 0.00001 0.00020 2.02540 D59 2.13773 -0.00001 -0.00039 -0.00001 -0.00040 2.13733 D60 -2.02502 -0.00001 -0.00025 -0.00007 -0.00032 -2.02535 D61 0.00010 0.00000 -0.00003 -0.00003 -0.00007 0.00003 D62 1.86233 0.00002 0.00087 0.00094 0.00180 1.86413 D63 -0.22638 0.00001 0.00102 0.00083 0.00184 -0.22453 D64 -2.30782 0.00001 0.00094 0.00084 0.00178 -2.30604 D65 -1.86248 -0.00002 -0.00081 -0.00089 -0.00170 -1.86418 D66 0.22621 -0.00001 -0.00096 -0.00077 -0.00173 0.22448 D67 2.30766 -0.00001 -0.00088 -0.00078 -0.00167 2.30599 D68 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 D69 2.10980 -0.00001 -0.00002 -0.00003 -0.00004 2.10976 D70 -2.10425 -0.00001 -0.00004 -0.00010 -0.00014 -2.10439 D71 -2.10971 0.00001 -0.00002 0.00000 -0.00002 -2.10974 D72 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D73 2.06919 0.00000 -0.00004 -0.00009 -0.00013 2.06905 D74 2.10434 0.00001 0.00000 0.00007 0.00007 2.10441 D75 -2.06908 0.00000 0.00000 0.00006 0.00006 -2.06903 D76 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D77 0.37786 -0.00001 -0.00171 -0.00128 -0.00300 0.37486 D78 -1.73460 -0.00003 -0.00128 -0.00188 -0.00315 -1.73775 D79 2.43699 -0.00001 -0.00162 -0.00148 -0.00310 2.43389 D80 -0.37779 0.00001 0.00169 0.00126 0.00295 -0.37484 D81 1.73468 0.00002 0.00125 0.00185 0.00310 1.73777 D82 -2.43691 0.00001 0.00159 0.00146 0.00305 -2.43386 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005569 0.001800 NO RMS Displacement 0.000723 0.001200 YES Predicted change in Energy=-3.129131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751746 0.014251 0.017424 2 6 0 -2.856898 0.640162 -1.353840 3 6 0 -2.857088 -1.948948 -1.355205 4 6 0 -2.751848 -1.324498 0.016718 5 1 0 -2.682062 0.622162 0.915419 6 1 0 -2.682254 -1.933366 0.914072 7 6 0 -1.688998 0.122887 -2.230666 8 6 0 -1.689103 -1.430920 -2.231472 9 1 0 -2.838205 -3.042215 -1.321718 10 1 0 -2.837854 1.733391 -1.319202 11 6 0 -4.163018 -1.431932 -2.027759 12 1 0 -4.227842 -1.821923 -3.051526 13 1 0 -5.027807 -1.823907 -1.484039 14 6 0 -4.162907 0.124046 -2.026932 15 1 0 -4.227687 0.515135 -3.050283 16 1 0 -5.027635 0.515566 -1.482786 17 1 0 -1.784709 -1.841289 -3.244384 18 1 0 -1.784573 0.534321 -3.243147 19 8 0 -0.400537 0.489468 -1.744844 20 8 0 -0.400707 -1.798183 -1.745991 21 6 0 0.219670 -0.654679 -1.193169 22 1 0 0.123132 -0.655225 -0.097670 23 1 0 1.278846 -0.654611 -1.477814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555528 7 C 2.489004 1.549318 2.534436 2.876683 3.336660 8 C 2.876675 2.534435 1.549318 2.488998 3.886391 9 H 3.338077 3.682565 1.093943 2.179317 4.296141 10 H 2.179318 1.093943 3.682565 3.338078 2.500526 11 C 2.875048 2.540411 1.557269 2.486529 3.882631 12 H 3.868959 3.289907 2.184630 3.440946 4.909138 13 H 3.288414 3.286554 2.178131 2.771583 4.152490 14 C 2.486527 1.557269 2.540411 2.875043 3.331433 15 H 3.440946 2.184631 3.289914 3.868959 4.257605 16 H 2.771573 2.178130 3.286545 3.288397 3.356258 17 H 3.875252 3.298688 2.174991 3.440526 4.917091 18 H 3.440526 2.174986 3.298673 3.875249 4.255218 19 O 2.976508 2.491847 3.483150 3.452859 3.507130 20 O 3.452815 3.483128 2.491837 2.976472 4.259782 21 C 3.277547 3.341810 3.341830 3.277560 3.807428 22 H 2.954043 3.483757 3.483795 2.954068 3.244561 23 H 4.350723 4.335457 4.335470 4.350732 4.800678 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 C 3.336652 1.553807 0.000000 9 H 2.500525 3.487798 2.178155 0.000000 10 H 4.296141 2.178155 3.487797 4.775607 0.000000 11 C 3.331436 2.929062 2.482288 2.201507 3.503909 12 H 4.257608 3.301792 2.696399 2.532279 4.192048 13 H 3.356269 3.936382 3.443841 2.510972 4.180602 14 C 3.882626 2.482285 2.929072 3.503909 2.201508 15 H 4.909137 2.696400 3.301816 4.192057 2.532276 16 H 4.152470 3.443838 3.936386 4.180593 2.510976 17 H 4.255211 2.212413 1.097057 2.499744 4.194493 18 H 4.917091 1.097056 2.212414 4.194478 2.499747 19 O 4.259834 1.424968 2.363282 4.312082 2.769301 20 O 3.507088 2.363284 1.424970 2.769300 4.312058 21 C 3.807449 2.307384 2.307388 3.881682 3.881651 22 H 3.244604 2.904985 2.904997 3.995689 3.995630 23 H 4.800693 3.159017 3.159016 4.761841 4.761820 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759818 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200184 2.337059 2.926505 1.097449 0.000000 16 H 2.199388 2.926511 2.339473 1.094137 1.759819 17 H 2.702610 2.450810 3.690095 3.316709 3.399787 18 H 3.316674 3.399732 4.378844 2.702588 2.450790 19 O 4.234156 4.658134 5.179899 3.790585 4.043749 20 O 3.790582 4.043754 4.634580 4.234152 4.658153 21 C 4.528643 4.959467 5.384024 4.528637 4.959468 22 H 4.764409 5.386782 5.460770 4.764393 5.386769 23 H 5.524541 5.844896 6.414138 5.524538 5.844902 16 17 18 19 20 16 H 0.000000 17 H 4.378877 0.000000 18 H 3.690078 2.375610 0.000000 19 O 4.634586 3.097899 2.040216 0.000000 20 O 5.179881 2.040221 3.097925 2.287651 0.000000 21 C 5.384010 3.103717 3.103727 1.413533 1.413535 22 H 5.460741 3.866317 3.866314 2.073097 2.073094 23 H 6.414129 3.730193 3.730215 2.049525 2.049530 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -0.632212 0.669340 1.479917 2 6 0 -0.731365 1.294554 0.107888 3 6 0 -0.731384 -1.294557 0.107828 4 6 0 -0.632225 -0.669408 1.479886 5 1 0 -0.566521 1.277709 2.377903 6 1 0 -0.566544 -1.277819 2.377845 7 6 0 0.440417 0.776914 -0.763526 8 6 0 0.440415 -0.776893 -0.763549 9 1 0 -0.712579 -2.387806 0.141949 10 1 0 -0.712544 2.387801 0.142058 11 6 0 -2.034373 -0.777966 -0.570730 12 1 0 -2.094664 -1.168478 -1.594576 13 1 0 -2.901523 -1.169725 -0.030626 14 6 0 -2.034365 0.778012 -0.570687 15 1 0 -2.094664 1.168581 -1.594510 16 1 0 -2.901506 1.169749 -0.030552 17 1 0 0.349296 -1.187779 -1.776665 18 1 0 0.349275 1.187832 -1.776626 19 8 0 1.726702 1.143825 -0.272221 20 8 0 1.726684 -1.143826 -0.272215 21 6 0 2.344548 -0.000003 0.282756 22 1 0 2.243187 -0.000003 1.377819 23 1 0 3.404968 -0.000008 0.002777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622975 1.0592407 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 674.9066058754 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000088 -0.000004 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 0.000001232 -0.000043681 0.000021132 2 6 0.000002205 0.000024278 -0.000058611 3 6 0.000002101 -0.000024095 -0.000058575 4 6 0.000001339 0.000043723 0.000021203 5 1 0.000001147 0.000010929 0.000005508 6 1 0.000001159 -0.000010989 0.000005547 7 6 -0.000055793 -0.000082293 -0.000014661 8 6 -0.000055700 0.000082187 -0.000014052 9 1 0.000002379 0.000015185 0.000005286 10 1 0.000002355 -0.000015249 0.000005287 11 6 -0.000011646 -0.000031900 0.000010930 12 1 0.000003106 0.000002665 0.000004470 13 1 0.000009782 0.000003243 -0.000003592 14 6 -0.000011622 0.000032016 0.000011244 15 1 0.000003112 -0.000002679 0.000004440 16 1 0.000009782 -0.000003260 -0.000003656 17 1 -0.000008488 0.000006787 0.000005145 18 1 -0.000008385 -0.000007040 0.000005041 19 8 0.000045093 -0.000011777 0.000044150 20 8 0.000045588 0.000012306 0.000043360 21 6 -0.000004919 -0.000000305 -0.000061795 22 1 0.000010255 0.000000141 -0.000002535 23 1 0.000015916 -0.000000193 0.000024732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082293 RMS 0.000026910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066842 RMS 0.000011610 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= -4.03D-07 DEPred=-3.13D-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 --- 0.00365 0.00466 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05010 0.05545 0.06535 0.06875 Eigenvalues --- 0.07562 0.07569 0.07741 0.07959 0.08391 Eigenvalues --- 0.08444 0.08785 0.09670 0.10147 0.10449 Eigenvalues --- 0.11750 0.12153 0.12470 0.14616 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24229 0.24780 Eigenvalues --- 0.25538 0.25815 0.27425 0.28068 0.28584 Eigenvalues --- 0.30134 0.32890 0.32905 0.33023 0.33195 Eigenvalues --- 0.33197 0.33230 0.33340 0.33381 0.33899 Eigenvalues --- 0.34498 0.35094 0.35939 0.36216 0.36341 Eigenvalues --- 0.39107 0.39360 0.51258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18923306D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12804 -0.02963 -0.18735 0.08315 0.00580 Iteration 1 RMS(Cart)= 0.00014532 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 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R2 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R5 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.06725 -0.00001 -0.00004 -0.00001 -0.00005 2.06720 R10 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R11 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R12 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R13 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R14 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R15 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R16 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R17 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R18 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R20 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R21 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 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 2.07821 0.00000 -0.00010 0.00009 -0.00001 2.07820 R25 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A3 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A4 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A5 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A6 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A7 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A8 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A9 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A10 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A11 1.96493 0.00000 -0.00002 -0.00003 -0.00005 1.96488 A12 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A13 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A14 1.85139 0.00000 0.00007 0.00000 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A16 1.99736 0.00000 -0.00003 0.00000 -0.00002 1.99734 A17 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A18 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A19 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A20 1.90861 -0.00001 0.00000 -0.00003 -0.00003 1.90858 A21 1.98533 0.00000 -0.00001 -0.00010 -0.00011 1.98522 A22 1.95471 0.00000 -0.00006 0.00001 -0.00004 1.95466 A23 1.83122 0.00000 0.00006 0.00000 0.00005 1.83128 A24 1.87229 0.00001 0.00000 0.00008 0.00008 1.87237 A25 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A26 1.90862 -0.00001 -0.00001 -0.00003 -0.00004 1.90858 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A29 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A30 1.87229 0.00001 -0.00001 0.00008 0.00007 1.87237 A31 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A32 1.90632 0.00000 0.00003 -0.00002 0.00000 1.90632 A33 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A34 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A35 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A36 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A37 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A38 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A39 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A40 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A41 1.93697 0.00001 0.00004 0.00000 0.00003 1.93700 A42 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A43 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A44 1.89818 0.00001 0.00002 0.00006 0.00007 1.89825 A45 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A46 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A47 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A48 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A49 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A50 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 D1 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D2 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12539 D3 1.00791 0.00001 0.00005 0.00000 0.00005 1.00795 D4 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D5 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D6 -2.13453 0.00000 -0.00003 0.00005 0.00002 -2.13452 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 -0.00008 0.00005 -0.00003 3.14069 D9 -3.14072 0.00000 0.00008 -0.00006 0.00002 -3.14069 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.94624 0.00000 0.00005 0.00001 0.00006 0.94630 D12 3.09428 0.00000 -0.00002 0.00004 0.00002 3.09430 D13 -1.09632 0.00000 -0.00003 0.00005 0.00002 -1.09629 D14 3.10405 0.00000 0.00000 -0.00005 -0.00005 3.10400 D15 -1.03109 0.00000 -0.00007 -0.00002 -0.00009 -1.03119 D16 1.06149 0.00000 -0.00008 0.00000 -0.00009 1.06140 D17 -1.08330 0.00000 0.00003 0.00002 0.00005 -1.08325 D18 1.06474 0.00000 -0.00004 0.00005 0.00001 1.06475 D19 -3.12586 0.00000 -0.00005 0.00007 0.00002 -3.12585 D20 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D21 -3.07828 0.00000 -0.00004 0.00004 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00001 -0.00001 1.16826 D23 1.08159 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D24 -1.04198 0.00000 -0.00003 -0.00002 -0.00005 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00007 -0.00006 -3.07867 D26 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D27 1.03917 0.00000 -0.00001 0.00005 0.00003 1.03921 D28 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D29 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D30 -2.14369 0.00000 0.00010 -0.00007 0.00003 -2.14366 D31 3.12545 -0.00001 -0.00003 -0.00003 -0.00006 3.12538 D32 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D33 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D34 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D35 -0.94627 0.00000 -0.00004 0.00000 -0.00004 -0.94631 D36 -3.09431 0.00000 0.00002 -0.00002 0.00000 -3.09431 D37 1.09629 0.00000 0.00004 -0.00004 0.00000 1.09628 D38 -3.10407 0.00000 0.00001 0.00006 0.00007 -3.10400 D39 1.03107 0.00000 0.00007 0.00003 0.00011 1.03118 D40 -1.06152 0.00000 0.00009 0.00001 0.00010 -1.06141 D41 1.08328 0.00000 -0.00002 -0.00001 -0.00004 1.08324 D42 -1.06476 0.00000 0.00004 -0.00004 0.00000 -1.06476 D43 3.12583 0.00000 0.00006 -0.00005 0.00000 3.12584 D44 3.07827 0.00000 0.00004 -0.00003 0.00001 3.07828 D45 -1.16829 0.00000 0.00001 0.00001 0.00002 -1.16827 D46 0.95470 0.00001 0.00006 -0.00001 0.00005 0.95475 D47 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D48 3.07859 0.00000 0.00000 0.00007 0.00007 3.07867 D49 -1.08160 0.00001 0.00005 0.00005 0.00010 -1.08150 D50 -1.03919 0.00000 0.00002 -0.00004 -0.00002 -1.03921 D51 0.99744 0.00000 -0.00002 0.00000 -0.00001 0.99743 D52 3.12043 0.00000 0.00003 -0.00002 0.00001 3.12044 D53 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 D54 2.12053 0.00000 -0.00004 -0.00001 -0.00005 2.12048 D55 -2.13728 0.00000 -0.00004 0.00009 0.00005 -2.13723 D56 -2.12049 0.00000 0.00003 -0.00001 0.00002 -2.12047 D57 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D58 2.02540 0.00000 -0.00001 0.00009 0.00008 2.02548 D59 2.13733 0.00000 0.00003 -0.00011 -0.00008 2.13725 D60 -2.02535 0.00000 0.00000 -0.00011 -0.00012 -2.02546 D61 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00001 D62 1.86413 0.00001 0.00031 0.00016 0.00047 1.86460 D63 -0.22453 0.00000 0.00026 0.00017 0.00043 -0.22411 D64 -2.30604 0.00001 0.00030 0.00011 0.00041 -2.30563 D65 -1.86418 -0.00001 -0.00030 -0.00014 -0.00043 -1.86461 D66 0.22448 0.00000 -0.00024 -0.00015 -0.00039 0.22409 D67 2.30599 -0.00001 -0.00028 -0.00010 -0.00038 2.30561 D68 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D69 2.10976 0.00000 -0.00004 -0.00001 -0.00005 2.10971 D70 -2.10439 0.00000 -0.00005 0.00003 -0.00002 -2.10441 D71 -2.10974 0.00000 0.00003 0.00000 0.00003 -2.10971 D72 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D73 2.06905 0.00000 -0.00001 0.00003 0.00002 2.06907 D74 2.10441 0.00000 0.00004 -0.00004 0.00000 2.10441 D75 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06907 D76 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D77 0.37486 -0.00001 -0.00043 -0.00027 -0.00070 0.37416 D78 -1.73775 0.00000 -0.00030 -0.00029 -0.00059 -1.73833 D79 2.43389 0.00001 -0.00035 -0.00008 -0.00044 2.43345 D80 -0.37484 0.00001 0.00042 0.00027 0.00069 -0.37415 D81 1.73777 0.00000 0.00029 0.00028 0.00057 1.73834 D82 -2.43386 -0.00001 0.00035 0.00007 0.00042 -2.43344 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.978883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5538 -DE/DX = -0.0001 ! ! R13 R(7,18) 1.0971 -DE/DX = 0.0 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(8,17) 1.0971 -DE/DX = 0.0 ! ! R16 R(8,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,14) 106.0766 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.8343 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A13 A(8,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.0768 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5188 -DE/DX = 0.0 ! ! A20 A(2,7,18) 109.3554 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7509 -DE/DX = 0.0 ! ! A22 A(8,7,18) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 104.9214 -DE/DX = 0.0 ! ! A24 A(18,7,19) 107.2742 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,8,17) 109.3558 -DE/DX = 0.0 ! ! A27 A(3,8,20) 113.7502 -DE/DX = 0.0 ! ! A28 A(7,8,17) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,8,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(17,8,20) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2238 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8463 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(8,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5274 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8077 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1265 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0753 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8248 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 54.2157 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) 177.2894 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8143 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 177.849 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -59.0773 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 60.8189 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -62.0687 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 61.005 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.701 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3726 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9373 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 61.9707 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -59.7008 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -176.391 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7882 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5403 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1499 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -122.8245 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -54.2172 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 62.8126 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -177.8501 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 59.0761 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -60.8203 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 62.0673 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -61.0065 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 179.0971 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3718 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9381 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7003 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 59.7003 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 176.3904 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -61.9712 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.541 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1491 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7875 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) 0.001 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 121.4973 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -122.4571 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -121.4949 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.0014 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 116.047 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 122.4599 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -116.0438 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) 0.0018 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8069 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -12.8648 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -132.1264 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -106.8096 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) 12.8618 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 132.1235 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0005 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8802 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5725 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8791 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0006 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5479 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.5736 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5466 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0006 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.478 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -99.5656 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 139.4515 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) -21.4768 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 99.567 -DE/DX = 0.0 ! ! D82 D(8,20,21,23) -139.4501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.751746 0.014251 0.017424 2 6 0 -2.856898 0.640162 -1.353840 3 6 0 -2.857088 -1.948948 -1.355205 4 6 0 -2.751848 -1.324498 0.016718 5 1 0 -2.682062 0.622162 0.915419 6 1 0 -2.682254 -1.933366 0.914072 7 6 0 -1.688998 0.122887 -2.230666 8 6 0 -1.689103 -1.430920 -2.231472 9 1 0 -2.838205 -3.042215 -1.321718 10 1 0 -2.837854 1.733391 -1.319202 11 6 0 -4.163018 -1.431932 -2.027759 12 1 0 -4.227842 -1.821923 -3.051526 13 1 0 -5.027807 -1.823907 -1.484039 14 6 0 -4.162907 0.124046 -2.026932 15 1 0 -4.227687 0.515135 -3.050283 16 1 0 -5.027635 0.515566 -1.482786 17 1 0 -1.784709 -1.841289 -3.244384 18 1 0 -1.784573 0.534321 -3.243147 19 8 0 -0.400537 0.489468 -1.744844 20 8 0 -0.400707 -1.798183 -1.745991 21 6 0 0.219670 -0.654679 -1.193169 22 1 0 0.123132 -0.655225 -0.097670 23 1 0 1.278846 -0.654611 -1.477814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555528 7 C 2.489004 1.549318 2.534436 2.876683 3.336660 8 C 2.876675 2.534435 1.549318 2.488998 3.886391 9 H 3.338077 3.682565 1.093943 2.179317 4.296141 10 H 2.179318 1.093943 3.682565 3.338078 2.500526 11 C 2.875048 2.540411 1.557269 2.486529 3.882631 12 H 3.868959 3.289907 2.184630 3.440946 4.909138 13 H 3.288414 3.286554 2.178131 2.771583 4.152490 14 C 2.486527 1.557269 2.540411 2.875043 3.331433 15 H 3.440946 2.184631 3.289914 3.868959 4.257605 16 H 2.771573 2.178130 3.286545 3.288397 3.356258 17 H 3.875252 3.298688 2.174991 3.440526 4.917091 18 H 3.440526 2.174986 3.298673 3.875249 4.255218 19 O 2.976508 2.491847 3.483150 3.452859 3.507130 20 O 3.452815 3.483128 2.491837 2.976472 4.259782 21 C 3.277547 3.341810 3.341830 3.277560 3.807428 22 H 2.954043 3.483757 3.483795 2.954068 3.244561 23 H 4.350723 4.335457 4.335470 4.350732 4.800678 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 C 3.336652 1.553807 0.000000 9 H 2.500525 3.487798 2.178155 0.000000 10 H 4.296141 2.178155 3.487797 4.775607 0.000000 11 C 3.331436 2.929062 2.482288 2.201507 3.503909 12 H 4.257608 3.301792 2.696399 2.532279 4.192048 13 H 3.356269 3.936382 3.443841 2.510972 4.180602 14 C 3.882626 2.482285 2.929072 3.503909 2.201508 15 H 4.909137 2.696400 3.301816 4.192057 2.532276 16 H 4.152470 3.443838 3.936386 4.180593 2.510976 17 H 4.255211 2.212413 1.097057 2.499744 4.194493 18 H 4.917091 1.097056 2.212414 4.194478 2.499747 19 O 4.259834 1.424968 2.363282 4.312082 2.769301 20 O 3.507088 2.363284 1.424970 2.769300 4.312058 21 C 3.807449 2.307384 2.307388 3.881682 3.881651 22 H 3.244604 2.904985 2.904997 3.995689 3.995630 23 H 4.800693 3.159017 3.159016 4.761841 4.761820 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759818 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200184 2.337059 2.926505 1.097449 0.000000 16 H 2.199388 2.926511 2.339473 1.094137 1.759819 17 H 2.702610 2.450810 3.690095 3.316709 3.399787 18 H 3.316674 3.399732 4.378844 2.702588 2.450790 19 O 4.234156 4.658134 5.179899 3.790585 4.043749 20 O 3.790582 4.043754 4.634580 4.234152 4.658153 21 C 4.528643 4.959467 5.384024 4.528637 4.959468 22 H 4.764409 5.386782 5.460770 4.764393 5.386769 23 H 5.524541 5.844896 6.414138 5.524538 5.844902 16 17 18 19 20 16 H 0.000000 17 H 4.378877 0.000000 18 H 3.690078 2.375610 0.000000 19 O 4.634586 3.097899 2.040216 0.000000 20 O 5.179881 2.040221 3.097925 2.287651 0.000000 21 C 5.384010 3.103717 3.103727 1.413533 1.413535 22 H 5.460741 3.866317 3.866314 2.073097 2.073094 23 H 6.414129 3.730193 3.730215 2.049525 2.049530 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -0.632212 0.669340 1.479917 2 6 0 -0.731365 1.294554 0.107888 3 6 0 -0.731384 -1.294557 0.107828 4 6 0 -0.632225 -0.669408 1.479886 5 1 0 -0.566521 1.277709 2.377903 6 1 0 -0.566544 -1.277819 2.377845 7 6 0 0.440417 0.776914 -0.763526 8 6 0 0.440415 -0.776893 -0.763549 9 1 0 -0.712579 -2.387806 0.141949 10 1 0 -0.712544 2.387801 0.142058 11 6 0 -2.034373 -0.777966 -0.570730 12 1 0 -2.094664 -1.168478 -1.594576 13 1 0 -2.901523 -1.169725 -0.030626 14 6 0 -2.034365 0.778012 -0.570687 15 1 0 -2.094664 1.168581 -1.594510 16 1 0 -2.901506 1.169749 -0.030552 17 1 0 0.349296 -1.187779 -1.776665 18 1 0 0.349275 1.187832 -1.776626 19 8 0 1.726702 1.143825 -0.272221 20 8 0 1.726684 -1.143826 -0.272215 21 6 0 2.344548 -0.000003 0.282756 22 1 0 2.243187 -0.000003 1.377819 23 1 0 3.404968 -0.000008 0.002777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622975 1.0592407 ********************************************************************** 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 0.70833 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 -- 1.38527 1.39304 1.47963 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 4.941696 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082385 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082383 0.360504 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360504 4.941698 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 9 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 10 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 12 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 13 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 14 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 15 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 16 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 17 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000936 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026687 -0.028431 0.006232 -0.036686 -0.030771 0.000968 2 C 0.343218 -0.048107 0.000148 0.369219 -0.043914 0.001133 3 C -0.048107 0.343219 0.369219 0.000148 0.327552 -0.036319 4 C -0.028432 -0.026687 -0.036686 0.006232 -0.029883 0.005205 5 H 0.002309 0.000063 -0.000137 -0.005661 -0.000116 0.000018 6 H 0.000063 0.002309 -0.005661 -0.000137 0.003026 -0.000170 7 C 4.892629 0.331143 0.005480 -0.037270 -0.016249 0.001435 8 C 0.331143 4.892630 -0.037270 0.005480 -0.033795 -0.005205 9 H 0.005480 -0.037270 0.606830 0.000001 -0.036562 -0.001858 10 H -0.037270 0.005480 0.000001 0.606830 0.005288 -0.000157 11 C -0.016249 -0.033795 -0.036562 0.005288 5.111680 0.360620 12 H 0.001435 -0.005205 -0.001858 -0.000157 0.360620 0.605968 13 H 0.000220 0.003783 -0.002562 -0.000133 0.367223 -0.036783 14 C -0.033795 -0.016249 0.005288 -0.036562 0.351543 -0.032473 15 H -0.005205 0.001435 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.003783 0.000220 -0.000133 -0.002562 -0.030269 0.004279 17 H -0.034798 0.365725 -0.003932 -0.000193 0.000160 0.006535 18 H 0.365726 -0.034798 -0.000193 -0.003932 0.000491 -0.000441 19 O 0.246287 -0.036361 -0.000065 0.000432 0.000215 0.000001 20 O -0.036360 0.246286 0.000432 -0.000065 0.002811 0.000069 21 C -0.059601 -0.059602 -0.000365 -0.000365 -0.000047 -0.000008 22 H 0.001235 0.001236 0.000090 0.000090 -0.000086 -0.000003 23 H 0.003253 0.003252 -0.000004 -0.000004 0.000014 0.000000 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.000872 0.005960 2 C 0.001518 0.327552 -0.036319 -0.025572 0.002838 -0.064674 3 C -0.025572 -0.043914 0.001133 0.001518 -0.064674 0.002838 4 C -0.004543 -0.030771 0.000968 0.002201 0.005960 0.000872 5 H -0.000009 0.003026 -0.000170 0.000506 0.000019 -0.000173 6 H 0.000506 -0.000116 0.000018 -0.000009 -0.000173 0.000019 7 C 0.000220 -0.033795 -0.005205 0.003783 -0.034798 0.365726 8 C 0.003783 -0.016249 0.001435 0.000220 0.365725 -0.034798 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.003932 -0.000193 10 H -0.000133 -0.036562 -0.001858 -0.002562 -0.000193 -0.003932 11 C 0.367223 0.351543 -0.032473 -0.030269 0.000160 0.000491 12 H -0.036783 -0.032473 -0.008683 0.004279 0.006535 -0.000441 13 H 0.583397 -0.030269 0.004279 -0.009863 -0.000230 0.000020 14 C -0.030269 5.111681 0.360620 0.367222 0.000491 0.000160 15 H 0.004279 0.360620 0.605967 -0.036783 -0.000441 0.006535 16 H -0.009863 0.367222 -0.036783 0.583397 0.000020 -0.000230 17 H -0.000230 0.000491 -0.000441 0.000020 0.627301 -0.005568 18 H 0.000020 0.000160 0.006535 -0.000230 -0.005568 0.627299 19 O 0.000001 0.002811 0.000069 -0.000061 0.002296 -0.041649 20 O -0.000061 0.000215 0.000001 0.000001 -0.041649 0.002296 21 C 0.000002 -0.000047 -0.000008 0.000002 0.006308 0.006309 22 H 0.000001 -0.000086 -0.000003 0.000001 -0.000527 -0.000527 23 H 0.000000 0.000014 0.000000 0.000000 0.000260 0.000260 19 20 21 22 23 1 C 0.005344 -0.000936 0.001171 0.001423 0.000368 2 C -0.049861 0.000023 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C -0.000935 0.005344 0.001171 0.001422 0.000368 5 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 6 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 7 C 0.246287 -0.036360 -0.059601 0.001235 0.003253 8 C -0.036361 0.246286 -0.059602 0.001236 0.003252 9 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 10 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 11 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 12 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 13 H 0.000001 -0.000061 0.000002 0.000001 0.000000 14 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 15 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 16 H -0.000061 0.000001 0.000002 0.000001 0.000000 17 H 0.002296 -0.041649 0.006308 -0.000527 0.000260 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247636 -0.048661 0.264798 -0.049625 -0.034085 20 O -0.048661 8.247641 0.264797 -0.049626 -0.034084 21 C 0.264798 0.264797 4.639605 0.358832 0.364983 22 H -0.049625 -0.049626 0.358832 0.673620 -0.069857 23 H -0.034085 -0.034084 0.364983 -0.069857 0.627351 Mulliken charges: 1 1 C -0.113998 2 C -0.147984 3 C -0.147983 4 C -0.113997 5 H 0.131077 6 H 0.131078 7 C 0.129724 8 C 0.129724 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508717 21 C 0.211412 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C -0.016119 3 C -0.016118 4 C 0.017081 7 C 0.263126 8 C 0.263125 11 C 0.006286 14 C 0.006286 19 O -0.508716 20 O -0.508717 21 C 0.476685 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0001 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7025 YYYY= -445.6100 ZZZZ= -349.6683 XXXY= -0.0003 XXXZ= 5.4139 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066058754D+02 E-N=-2.515053741920D+03 KE= 4.960199749936D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RB3LYP|6-31G(d)|C9H12O2|CYY113|02- Nov-2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine||Title Card Required||0,1|C,-2.7517464362,0.0142506219,0.017 4235201|C,-2.8568978858,0.6401621568,-1.3538401822|C,-2.857088228,-1.9 489482549,-1.3552050225|C,-2.7518480436,-1.3244979738,0.0167180981|H,- 2.6820617126,0.6221617516,0.9154189547|H,-2.6822542687,-1.9333656598,0 .9140722093|C,-1.6889978308,0.1228866519,-2.2306655146|C,-1.6891031522 ,-1.4309199873,-2.2314718502|H,-2.8382050413,-3.0422154802,-1.32171824 97|H,-2.8378540767,1.733390781,-1.3192021295|C,-4.1630176999,-1.431932 1317,-2.0277585274|H,-4.227842331,-1.8219231678,-3.0515257454|H,-5.027 8071087,-1.8239071203,-1.4840393784|C,-4.1629072327,0.1240464951,-2.02 69315553|H,-4.2276869141,0.5151351651,-3.0502826929|H,-5.0276350622,0. 5155657371,-1.4827862101|H,-1.784708691,-1.8412886584,-3.2443836871|H, -1.7845726452,0.5343214699,-3.2431473906|O,-0.4005374378,0.4894682442, -1.7448436209|O,-0.4007070623,-1.7981825598,-1.7459906916|C,0.21966968 05,-0.654679044,-1.1931685364|H,0.1231316112,-0.6552245542,-0.09767016 |H,1.2788464292,-0.6546112424,-1.4778136375||Version=EM64W-G09RevD.01| State=1-A|HF=-500.5857096|RMSD=5.912e-009|RMSF=2.691e-005|Dipole=-0.65 90052,0.0000334,0.0375774|Quadrupole=-0.6953649,-1.3340858,2.0294507,- 0.0007867,1.4608762,-0.0017769|PG=C01 [X(C9H12O2)]||@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 8 minutes 57.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:01:36 2017. 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7517464362,0.0142506219,0.0174235201 C,0,-2.8568978858,0.6401621568,-1.3538401822 C,0,-2.857088228,-1.9489482549,-1.3552050225 C,0,-2.7518480436,-1.3244979738,0.0167180981 H,0,-2.6820617126,0.6221617516,0.9154189547 H,0,-2.6822542687,-1.9333656598,0.9140722093 C,0,-1.6889978308,0.1228866519,-2.2306655146 C,0,-1.6891031522,-1.4309199873,-2.2314718502 H,0,-2.8382050413,-3.0422154802,-1.3217182497 H,0,-2.8378540767,1.733390781,-1.3192021295 C,0,-4.1630176999,-1.4319321317,-2.0277585274 H,0,-4.227842331,-1.8219231678,-3.0515257454 H,0,-5.0278071087,-1.8239071203,-1.4840393784 C,0,-4.1629072327,0.1240464951,-2.0269315553 H,0,-4.2276869141,0.5151351651,-3.0502826929 H,0,-5.0276350622,0.5155657371,-1.4827862101 H,0,-1.784708691,-1.8412886584,-3.2443836871 H,0,-1.7845726452,0.5343214699,-3.2431473906 O,0,-0.4005374378,0.4894682442,-1.7448436209 O,0,-0.4007070623,-1.7981825598,-1.7459906916 C,0,0.2196696805,-0.654679044,-1.1931685364 H,0,0.1231316112,-0.6552245542,-0.09767016 H,0,1.2788464292,-0.6546112424,-1.4778136375 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,10) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.511 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,11) 1.5573 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0866 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5538 calculate D2E/DX2 analytically ! ! R13 R(7,18) 1.0971 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.425 calculate D2E/DX2 analytically ! ! R15 R(8,17) 1.0971 calculate D2E/DX2 analytically ! ! R16 R(8,20) 1.425 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.556 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(14,16) 1.0941 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) 1.0997 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.4404 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5123 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0472 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8347 calculate D2E/DX2 analytically ! ! A5 A(1,2,10) 112.5825 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 108.2596 calculate D2E/DX2 analytically ! ! A7 A(7,2,10) 109.7826 calculate D2E/DX2 analytically ! ! A8 A(7,2,14) 106.0766 calculate D2E/DX2 analytically ! ! A9 A(10,2,14) 111.069 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 108.8343 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 108.2598 calculate D2E/DX2 analytically ! ! A13 A(8,3,9) 109.7826 calculate D2E/DX2 analytically ! ! A14 A(8,3,11) 106.0768 calculate D2E/DX2 analytically ! ! A15 A(9,3,11) 111.069 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.4404 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0472 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5123 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.5188 calculate D2E/DX2 analytically ! ! A20 A(2,7,18) 109.3554 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.7509 calculate D2E/DX2 analytically ! ! A22 A(8,7,18) 111.9965 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 104.9214 calculate D2E/DX2 analytically ! ! A24 A(18,7,19) 107.2742 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 109.5188 calculate D2E/DX2 analytically ! ! A26 A(3,8,17) 109.3558 calculate D2E/DX2 analytically ! ! A27 A(3,8,20) 113.7502 calculate D2E/DX2 analytically ! ! A28 A(7,8,17) 111.9964 calculate D2E/DX2 analytically ! ! A29 A(7,8,20) 104.9215 calculate D2E/DX2 analytically ! ! A30 A(17,8,20) 107.2745 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 109.5384 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 109.2239 calculate D2E/DX2 analytically ! ! A33 A(3,11,14) 109.3728 calculate D2E/DX2 analytically ! ! A34 A(12,11,13) 106.8328 calculate D2E/DX2 analytically ! ! A35 A(12,11,14) 110.8462 calculate D2E/DX2 analytically ! ! A36 A(13,11,14) 110.98 calculate D2E/DX2 analytically ! ! A37 A(2,14,11) 109.3728 calculate D2E/DX2 analytically ! ! A38 A(2,14,15) 109.5384 calculate D2E/DX2 analytically ! ! A39 A(2,14,16) 109.2238 calculate D2E/DX2 analytically ! ! A40 A(11,14,15) 110.8463 calculate D2E/DX2 analytically ! ! A41 A(11,14,16) 110.98 calculate D2E/DX2 analytically ! ! A42 A(15,14,16) 106.8328 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7575 calculate D2E/DX2 analytically ! ! A44 A(8,20,21) 108.7576 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0349 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 110.5277 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 108.8074 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 110.5274 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 108.8077 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0784 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1265 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,10) -179.0753 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,14) 57.7488 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.8248 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,10) 0.8761 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,14) -122.2998 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0003 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9499 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9497 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 54.2157 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,18) 177.2894 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8143 calculate D2E/DX2 analytically ! ! D14 D(10,2,7,8) 177.849 calculate D2E/DX2 analytically ! ! D15 D(10,2,7,18) -59.0773 calculate D2E/DX2 analytically ! ! D16 D(10,2,7,19) 60.8189 calculate D2E/DX2 analytically ! ! D17 D(14,2,7,8) -62.0687 calculate D2E/DX2 analytically ! ! D18 D(14,2,7,18) 61.005 calculate D2E/DX2 analytically ! ! D19 D(14,2,7,19) -179.0987 calculate D2E/DX2 analytically ! ! D20 D(1,2,14,11) -54.701 calculate D2E/DX2 analytically ! ! D21 D(1,2,14,15) -176.3726 calculate D2E/DX2 analytically ! ! D22 D(1,2,14,16) 66.9373 calculate D2E/DX2 analytically ! ! D23 D(7,2,14,11) 61.9707 calculate D2E/DX2 analytically ! ! D24 D(7,2,14,15) -59.7008 calculate D2E/DX2 analytically ! ! D25 D(7,2,14,16) -176.391 calculate D2E/DX2 analytically ! ! D26 D(10,2,14,11) -178.7882 calculate D2E/DX2 analytically ! ! D27 D(10,2,14,15) 59.5403 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,16) -57.1499 calculate D2E/DX2 analytically ! ! D29 D(8,3,4,1) 57.1265 calculate D2E/DX2 analytically ! ! D30 D(8,3,4,6) -122.8245 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,1) 179.075 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,6) -0.876 calculate D2E/DX2 analytically ! ! D33 D(11,3,4,1) -57.749 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,6) 122.2999 calculate D2E/DX2 analytically ! ! D35 D(4,3,8,7) -54.2172 calculate D2E/DX2 analytically ! ! D36 D(4,3,8,17) -177.291 calculate D2E/DX2 analytically ! ! D37 D(4,3,8,20) 62.8126 calculate D2E/DX2 analytically ! ! D38 D(9,3,8,7) -177.8501 calculate D2E/DX2 analytically ! ! D39 D(9,3,8,17) 59.0761 calculate D2E/DX2 analytically ! ! D40 D(9,3,8,20) -60.8203 calculate D2E/DX2 analytically ! ! D41 D(11,3,8,7) 62.0673 calculate D2E/DX2 analytically ! ! D42 D(11,3,8,17) -61.0065 calculate D2E/DX2 analytically ! ! D43 D(11,3,8,20) 179.0971 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 176.3718 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,13) -66.9381 calculate D2E/DX2 analytically ! ! D46 D(4,3,11,14) 54.7003 calculate D2E/DX2 analytically ! ! D47 D(8,3,11,12) 59.7003 calculate D2E/DX2 analytically ! ! D48 D(8,3,11,13) 176.3904 calculate D2E/DX2 analytically ! ! D49 D(8,3,11,14) -61.9712 calculate D2E/DX2 analytically ! ! D50 D(9,3,11,12) -59.541 calculate D2E/DX2 analytically ! ! D51 D(9,3,11,13) 57.1491 calculate D2E/DX2 analytically ! ! D52 D(9,3,11,14) 178.7875 calculate D2E/DX2 analytically ! ! D53 D(2,7,8,3) 0.001 calculate D2E/DX2 analytically ! ! D54 D(2,7,8,17) 121.4973 calculate D2E/DX2 analytically ! ! D55 D(2,7,8,20) -122.4571 calculate D2E/DX2 analytically ! ! D56 D(18,7,8,3) -121.4949 calculate D2E/DX2 analytically ! ! D57 D(18,7,8,17) 0.0014 calculate D2E/DX2 analytically ! ! D58 D(18,7,8,20) 116.047 calculate D2E/DX2 analytically ! ! D59 D(19,7,8,3) 122.4599 calculate D2E/DX2 analytically ! ! D60 D(19,7,8,17) -116.0438 calculate D2E/DX2 analytically ! ! D61 D(19,7,8,20) 0.0018 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8069 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -12.8648 calculate D2E/DX2 analytically ! ! D64 D(18,7,19,21) -132.1264 calculate D2E/DX2 analytically ! ! D65 D(3,8,20,21) -106.8096 calculate D2E/DX2 analytically ! ! D66 D(7,8,20,21) 12.8618 calculate D2E/DX2 analytically ! ! D67 D(17,8,20,21) 132.1235 calculate D2E/DX2 analytically ! ! D68 D(3,11,14,2) 0.0005 calculate D2E/DX2 analytically ! ! D69 D(3,11,14,15) 120.8802 calculate D2E/DX2 analytically ! ! D70 D(3,11,14,16) -120.5725 calculate D2E/DX2 analytically ! ! D71 D(12,11,14,2) -120.8791 calculate D2E/DX2 analytically ! ! D72 D(12,11,14,15) 0.0006 calculate D2E/DX2 analytically ! ! D73 D(12,11,14,16) 118.5479 calculate D2E/DX2 analytically ! ! D74 D(13,11,14,2) 120.5736 calculate D2E/DX2 analytically ! ! D75 D(13,11,14,15) -118.5466 calculate D2E/DX2 analytically ! ! D76 D(13,11,14,16) 0.0006 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.478 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) -99.5656 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) 139.4515 calculate D2E/DX2 analytically ! ! D80 D(8,20,21,19) -21.4768 calculate D2E/DX2 analytically ! ! D81 D(8,20,21,22) 99.567 calculate D2E/DX2 analytically ! ! D82 D(8,20,21,23) -139.4501 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 -2.751746 0.014251 0.017424 2 6 0 -2.856898 0.640162 -1.353840 3 6 0 -2.857088 -1.948948 -1.355205 4 6 0 -2.751848 -1.324498 0.016718 5 1 0 -2.682062 0.622162 0.915419 6 1 0 -2.682254 -1.933366 0.914072 7 6 0 -1.688998 0.122887 -2.230666 8 6 0 -1.689103 -1.430920 -2.231472 9 1 0 -2.838205 -3.042215 -1.321718 10 1 0 -2.837854 1.733391 -1.319202 11 6 0 -4.163018 -1.431932 -2.027759 12 1 0 -4.227842 -1.821923 -3.051526 13 1 0 -5.027807 -1.823907 -1.484039 14 6 0 -4.162907 0.124046 -2.026932 15 1 0 -4.227687 0.515135 -3.050283 16 1 0 -5.027635 0.515566 -1.482786 17 1 0 -1.784709 -1.841289 -3.244384 18 1 0 -1.784573 0.534321 -3.243147 19 8 0 -0.400537 0.489468 -1.744844 20 8 0 -0.400707 -1.798183 -1.745991 21 6 0 0.219670 -0.654679 -1.193169 22 1 0 0.123132 -0.655225 -0.097670 23 1 0 1.278846 -0.654611 -1.477814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511022 0.000000 3 C 2.397781 2.589111 0.000000 4 C 1.338749 2.397781 1.511022 0.000000 5 H 1.086650 2.276056 3.434672 2.145231 0.000000 6 H 2.145231 3.434672 2.276056 1.086650 2.555528 7 C 2.489004 1.549318 2.534436 2.876683 3.336660 8 C 2.876675 2.534435 1.549318 2.488998 3.886391 9 H 3.338077 3.682565 1.093943 2.179317 4.296141 10 H 2.179318 1.093943 3.682565 3.338078 2.500526 11 C 2.875048 2.540411 1.557269 2.486529 3.882631 12 H 3.868959 3.289907 2.184630 3.440946 4.909138 13 H 3.288414 3.286554 2.178131 2.771583 4.152490 14 C 2.486527 1.557269 2.540411 2.875043 3.331433 15 H 3.440946 2.184631 3.289914 3.868959 4.257605 16 H 2.771573 2.178130 3.286545 3.288397 3.356258 17 H 3.875252 3.298688 2.174991 3.440526 4.917091 18 H 3.440526 2.174986 3.298673 3.875249 4.255218 19 O 2.976508 2.491847 3.483150 3.452859 3.507130 20 O 3.452815 3.483128 2.491837 2.976472 4.259782 21 C 3.277547 3.341810 3.341830 3.277560 3.807428 22 H 2.954043 3.483757 3.483795 2.954068 3.244561 23 H 4.350723 4.335457 4.335470 4.350732 4.800678 6 7 8 9 10 6 H 0.000000 7 C 3.886400 0.000000 8 C 3.336652 1.553807 0.000000 9 H 2.500525 3.487798 2.178155 0.000000 10 H 4.296141 2.178155 3.487797 4.775607 0.000000 11 C 3.331436 2.929062 2.482288 2.201507 3.503909 12 H 4.257608 3.301792 2.696399 2.532279 4.192048 13 H 3.356269 3.936382 3.443841 2.510972 4.180602 14 C 3.882626 2.482285 2.929072 3.503909 2.201508 15 H 4.909137 2.696400 3.301816 4.192057 2.532276 16 H 4.152470 3.443838 3.936386 4.180593 2.510976 17 H 4.255211 2.212413 1.097057 2.499744 4.194493 18 H 4.917091 1.097056 2.212414 4.194478 2.499747 19 O 4.259834 1.424968 2.363282 4.312082 2.769301 20 O 3.507088 2.363284 1.424970 2.769300 4.312058 21 C 3.807449 2.307384 2.307388 3.881682 3.881651 22 H 3.244604 2.904985 2.904997 3.995689 3.995630 23 H 4.800693 3.159017 3.159016 4.761841 4.761820 11 12 13 14 15 11 C 0.000000 12 H 1.097449 0.000000 13 H 1.094137 1.759818 0.000000 14 C 1.555979 2.200184 2.199388 0.000000 15 H 2.200184 2.337059 2.926505 1.097449 0.000000 16 H 2.199388 2.926511 2.339473 1.094137 1.759819 17 H 2.702610 2.450810 3.690095 3.316709 3.399787 18 H 3.316674 3.399732 4.378844 2.702588 2.450790 19 O 4.234156 4.658134 5.179899 3.790585 4.043749 20 O 3.790582 4.043754 4.634580 4.234152 4.658153 21 C 4.528643 4.959467 5.384024 4.528637 4.959468 22 H 4.764409 5.386782 5.460770 4.764393 5.386769 23 H 5.524541 5.844896 6.414138 5.524538 5.844902 16 17 18 19 20 16 H 0.000000 17 H 4.378877 0.000000 18 H 3.690078 2.375610 0.000000 19 O 4.634586 3.097899 2.040216 0.000000 20 O 5.179881 2.040221 3.097925 2.287651 0.000000 21 C 5.384010 3.103717 3.103727 1.413533 1.413535 22 H 5.460741 3.866317 3.866314 2.073097 2.073094 23 H 6.414129 3.730193 3.730215 2.049525 2.049530 21 22 23 21 C 0.000000 22 H 1.099744 0.000000 23 H 1.096758 1.800131 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 -0.632212 0.669340 1.479917 2 6 0 -0.731365 1.294554 0.107888 3 6 0 -0.731384 -1.294557 0.107828 4 6 0 -0.632225 -0.669408 1.479886 5 1 0 -0.566521 1.277709 2.377903 6 1 0 -0.566544 -1.277819 2.377845 7 6 0 0.440417 0.776914 -0.763526 8 6 0 0.440415 -0.776893 -0.763549 9 1 0 -0.712579 -2.387806 0.141949 10 1 0 -0.712544 2.387801 0.142058 11 6 0 -2.034373 -0.777966 -0.570730 12 1 0 -2.094664 -1.168478 -1.594576 13 1 0 -2.901523 -1.169725 -0.030626 14 6 0 -2.034365 0.778012 -0.570687 15 1 0 -2.094664 1.168581 -1.594510 16 1 0 -2.901506 1.169749 -0.030552 17 1 0 0.349296 -1.187779 -1.776665 18 1 0 0.349275 1.187832 -1.776626 19 8 0 1.726702 1.143825 -0.272221 20 8 0 1.726684 -1.143826 -0.272215 21 6 0 2.344548 -0.000003 0.282756 22 1 0 2.243187 -0.000003 1.377819 23 1 0 3.404968 -0.000008 0.002777 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406872 1.1622975 1.0592407 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 674.9066058754 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\cyy113\Desktop\Yr_3_Lab\Comp\Successful\Report\exercise 2\endo rerun\endoproduct_631_cyy113.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=164757679. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.63D-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. 54 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= 3.24D-13 8.10D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.56D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 404 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 0.70833 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 -- 1.38527 1.39304 1.47963 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 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 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 -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 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 4.941700 0.360506 -0.045469 0.664726 0.367828 -0.047095 2 C 0.360506 5.082385 0.008009 -0.045469 -0.042708 0.005446 3 C -0.045469 0.008009 5.082382 0.360505 0.005446 -0.042708 4 C 0.664726 -0.045469 0.360505 4.941695 -0.047095 0.367828 5 H 0.367828 -0.042708 0.005446 -0.047095 0.592201 -0.006758 6 H -0.047095 0.005446 -0.042708 0.367828 -0.006758 0.592201 7 C -0.026687 0.343218 -0.048107 -0.028432 0.002309 0.000063 8 C -0.028431 -0.048107 0.343219 -0.026687 0.000063 0.002309 9 H 0.006232 0.000148 0.369219 -0.036686 -0.000137 -0.005661 10 H -0.036686 0.369219 0.000148 0.006232 -0.005661 -0.000137 11 C -0.030771 -0.043914 0.327552 -0.029883 -0.000116 0.003026 12 H 0.000968 0.001133 -0.036319 0.005205 0.000018 -0.000170 13 H 0.002201 0.001518 -0.025572 -0.004543 -0.000009 0.000506 14 C -0.029883 0.327552 -0.043914 -0.030771 0.003026 -0.000116 15 H 0.005205 -0.036319 0.001133 0.000968 -0.000170 0.000018 16 H -0.004543 -0.025572 0.001518 0.002201 0.000506 -0.000009 17 H 0.000872 0.002838 -0.064674 0.005960 0.000019 -0.000173 18 H 0.005960 -0.064674 0.002838 0.000872 -0.000173 0.000019 19 O 0.005344 -0.049861 0.000024 -0.000935 0.000132 -0.000027 20 O -0.000936 0.000023 -0.049862 0.005344 -0.000027 0.000132 21 C 0.001171 0.000408 0.000408 0.001171 -0.000082 -0.000082 22 H 0.001423 0.002649 0.002649 0.001422 0.000313 0.000313 23 H 0.000368 -0.000444 -0.000444 0.000368 -0.000003 -0.000003 7 8 9 10 11 12 1 C -0.026687 -0.028431 0.006232 -0.036686 -0.030771 0.000968 2 C 0.343218 -0.048107 0.000148 0.369219 -0.043914 0.001133 3 C -0.048107 0.343219 0.369219 0.000148 0.327552 -0.036319 4 C -0.028432 -0.026687 -0.036686 0.006232 -0.029883 0.005205 5 H 0.002309 0.000063 -0.000137 -0.005661 -0.000116 0.000018 6 H 0.000063 0.002309 -0.005661 -0.000137 0.003026 -0.000170 7 C 4.892629 0.331143 0.005480 -0.037270 -0.016249 0.001435 8 C 0.331143 4.892629 -0.037270 0.005480 -0.033795 -0.005205 9 H 0.005480 -0.037270 0.606830 0.000001 -0.036562 -0.001858 10 H -0.037270 0.005480 0.000001 0.606830 0.005288 -0.000157 11 C -0.016249 -0.033795 -0.036562 0.005288 5.111680 0.360620 12 H 0.001435 -0.005205 -0.001858 -0.000157 0.360620 0.605968 13 H 0.000220 0.003783 -0.002562 -0.000133 0.367223 -0.036783 14 C -0.033795 -0.016249 0.005288 -0.036562 0.351543 -0.032473 15 H -0.005205 0.001435 -0.000157 -0.001858 -0.032473 -0.008683 16 H 0.003783 0.000220 -0.000133 -0.002562 -0.030269 0.004279 17 H -0.034798 0.365725 -0.003932 -0.000193 0.000160 0.006535 18 H 0.365726 -0.034798 -0.000193 -0.003932 0.000491 -0.000441 19 O 0.246287 -0.036361 -0.000065 0.000432 0.000215 0.000001 20 O -0.036360 0.246286 0.000432 -0.000065 0.002811 0.000069 21 C -0.059601 -0.059602 -0.000365 -0.000365 -0.000047 -0.000008 22 H 0.001235 0.001236 0.000090 0.000090 -0.000086 -0.000003 23 H 0.003253 0.003252 -0.000004 -0.000004 0.000014 0.000000 13 14 15 16 17 18 1 C 0.002201 -0.029883 0.005205 -0.004543 0.000872 0.005960 2 C 0.001518 0.327552 -0.036319 -0.025572 0.002838 -0.064674 3 C -0.025572 -0.043914 0.001133 0.001518 -0.064674 0.002838 4 C -0.004543 -0.030771 0.000968 0.002201 0.005960 0.000872 5 H -0.000009 0.003026 -0.000170 0.000506 0.000019 -0.000173 6 H 0.000506 -0.000116 0.000018 -0.000009 -0.000173 0.000019 7 C 0.000220 -0.033795 -0.005205 0.003783 -0.034798 0.365726 8 C 0.003783 -0.016249 0.001435 0.000220 0.365725 -0.034798 9 H -0.002562 0.005288 -0.000157 -0.000133 -0.003932 -0.000193 10 H -0.000133 -0.036562 -0.001858 -0.002562 -0.000193 -0.003932 11 C 0.367223 0.351543 -0.032473 -0.030269 0.000160 0.000491 12 H -0.036783 -0.032473 -0.008683 0.004279 0.006535 -0.000441 13 H 0.583397 -0.030269 0.004279 -0.009863 -0.000230 0.000020 14 C -0.030269 5.111681 0.360620 0.367222 0.000491 0.000160 15 H 0.004279 0.360620 0.605967 -0.036783 -0.000441 0.006535 16 H -0.009863 0.367222 -0.036783 0.583397 0.000020 -0.000230 17 H -0.000230 0.000491 -0.000441 0.000020 0.627301 -0.005568 18 H 0.000020 0.000160 0.006535 -0.000230 -0.005568 0.627299 19 O 0.000001 0.002811 0.000069 -0.000061 0.002296 -0.041649 20 O -0.000061 0.000215 0.000001 0.000001 -0.041649 0.002296 21 C 0.000002 -0.000047 -0.000008 0.000002 0.006308 0.006309 22 H 0.000001 -0.000086 -0.000003 0.000001 -0.000527 -0.000527 23 H 0.000000 0.000014 0.000000 0.000000 0.000260 0.000260 19 20 21 22 23 1 C 0.005344 -0.000936 0.001171 0.001423 0.000368 2 C -0.049861 0.000023 0.000408 0.002649 -0.000444 3 C 0.000024 -0.049862 0.000408 0.002649 -0.000444 4 C -0.000935 0.005344 0.001171 0.001422 0.000368 5 H 0.000132 -0.000027 -0.000082 0.000313 -0.000003 6 H -0.000027 0.000132 -0.000082 0.000313 -0.000003 7 C 0.246287 -0.036360 -0.059601 0.001235 0.003253 8 C -0.036361 0.246286 -0.059602 0.001236 0.003252 9 H -0.000065 0.000432 -0.000365 0.000090 -0.000004 10 H 0.000432 -0.000065 -0.000365 0.000090 -0.000004 11 C 0.000215 0.002811 -0.000047 -0.000086 0.000014 12 H 0.000001 0.000069 -0.000008 -0.000003 0.000000 13 H 0.000001 -0.000061 0.000002 0.000001 0.000000 14 C 0.002811 0.000215 -0.000047 -0.000086 0.000014 15 H 0.000069 0.000001 -0.000008 -0.000003 0.000000 16 H -0.000061 0.000001 0.000002 0.000001 0.000000 17 H 0.002296 -0.041649 0.006308 -0.000527 0.000260 18 H -0.041649 0.002296 0.006309 -0.000527 0.000260 19 O 8.247636 -0.048661 0.264798 -0.049625 -0.034085 20 O -0.048661 8.247640 0.264797 -0.049626 -0.034085 21 C 0.264798 0.264797 4.639605 0.358832 0.364983 22 H -0.049625 -0.049626 0.358832 0.673620 -0.069857 23 H -0.034085 -0.034085 0.364983 -0.069857 0.627351 Mulliken charges: 1 1 C -0.114001 2 C -0.147984 3 C -0.147983 4 C -0.113995 5 H 0.131078 6 H 0.131078 7 C 0.129724 8 C 0.129724 9 H 0.131865 10 H 0.131865 11 C -0.276459 12 H 0.135870 13 H 0.146875 14 C -0.276459 15 H 0.135870 16 H 0.146875 17 H 0.133402 18 H 0.133402 19 O -0.508716 20 O -0.508717 21 C 0.211413 22 H 0.126467 23 H 0.138806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017077 2 C -0.016119 3 C -0.016118 4 C 0.017083 7 C 0.263126 8 C 0.263126 11 C 0.006286 14 C 0.006286 19 O -0.508716 20 O -0.508717 21 C 0.476685 APT charges: 1 1 C -0.035103 2 C 0.049082 3 C 0.049087 4 C -0.035099 5 H 0.011831 6 H 0.011830 7 C 0.434935 8 C 0.434932 9 H -0.043183 10 H -0.043183 11 C 0.091033 12 H -0.042335 13 H -0.040329 14 C 0.091033 15 H -0.042335 16 H -0.040329 17 H -0.070863 18 H -0.070860 19 O -0.688287 20 O -0.688287 21 C 0.839482 22 H -0.093062 23 H -0.079991 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023272 2 C 0.005899 3 C 0.005904 4 C -0.023269 7 C 0.364076 8 C 0.364070 11 C 0.008369 14 C 0.008369 19 O -0.688287 20 O -0.688287 21 C 0.666430 Electronic spatial extent (au): = 1343.1038 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= -0.0001 ZZZ= -1.2827 XYY= -6.8158 XXY= -0.0002 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6100 ZZZZ= -349.6683 XXXY= -0.0003 XXXZ= 5.4139 YYYX= 0.0004 YYYZ= -0.0003 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0001 YYXZ= -0.8283 ZZXY= -0.0001 N-N= 6.749066058754D+02 E-N=-2.515053741858D+03 KE= 4.960199754346D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 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 --- -5.8811 -0.0006 -0.0005 0.0010 8.7554 9.7017 Low frequencies --- 82.0110 179.8726 221.6563 Diagonal vibrational polarizability: 11.8385507 3.6653197 7.4609226 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 -- 82.0109 179.8679 221.6559 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1520 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 9 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 10 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 11 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 12 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 13 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 14 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 15 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 16 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 17 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 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 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 223.0788 340.8102 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9134 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 8 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 9 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 10 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 11 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 12 1 -0.21 0.00 0.04 -0.16 0.12 0.06 0.34 0.00 -0.15 13 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 14 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 15 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 16 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 17 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 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 0.19 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 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 23 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3576 482.8100 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 11 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 12 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 15 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 16 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 17 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 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 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 23 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 641.3393 652.8396 733.9139 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 0.13 0.00 -0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 0.01 0.03 0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 0.01 -0.03 0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 0.13 0.00 -0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 -0.66 -0.03 0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 -0.66 0.03 0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 -0.04 -0.01 0.05 8 6 -0.08 -0.05 0.19 0.06 0.09 0.06 -0.04 0.01 0.05 9 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 0.01 -0.03 0.01 10 1 -0.06 0.30 0.04 -0.13 0.06 0.16 0.01 0.03 0.01 11 6 0.12 -0.04 0.07 0.17 0.08 0.08 -0.07 -0.01 -0.03 12 1 -0.04 0.03 0.05 0.12 -0.02 0.12 0.03 0.01 -0.05 13 1 0.09 0.09 0.11 0.28 -0.01 0.19 -0.09 -0.06 -0.11 14 6 0.12 0.04 0.07 -0.17 0.08 -0.08 -0.07 0.01 -0.03 15 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 0.03 -0.01 -0.05 16 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 -0.09 0.06 -0.11 17 1 -0.07 0.17 0.10 0.00 0.05 0.08 -0.02 0.05 0.03 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 -0.02 0.00 -0.01 0.00 -0.04 0.00 0.06 0.00 0.03 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 13 14 15 A A A Frequencies -- 744.3299 791.6757 812.5852 Red. masses -- 7.1265 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8492 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 9 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 10 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 11 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 12 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 13 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.05 -0.18 14 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 15 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 16 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.05 0.18 17 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 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 -0.40 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 23 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 16 17 18 A A A Frequencies -- 834.7069 859.3933 865.8219 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 9 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 10 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 11 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 12 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 13 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 14 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 15 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 16 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 17 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.02 -0.17 0.00 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 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 23 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 916.2201 959.8043 971.3697 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 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 10 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 11 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 12 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 14 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 15 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 16 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 17 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 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 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 23 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 23 24 A A A Frequencies -- 997.5415 999.6203 1003.2434 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1200 9.9722 3.6455 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 9 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.32 -0.07 0.27 10 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.32 -0.07 -0.27 11 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 12 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 13 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 14 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 15 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 16 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 17 1 0.39 0.01 0.00 0.27 -0.19 0.13 -0.13 0.05 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 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 23 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.11 0.00 25 26 27 A A A Frequencies -- 1035.0225 1050.6205 1055.8819 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1454 8.9826 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 11 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 12 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 15 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 16 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 17 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 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 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 23 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 28 29 30 A A A Frequencies -- 1108.7000 1114.8397 1140.4477 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0126 0.1834 165.7582 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 9 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 10 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 11 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 12 1 0.00 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 13 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 14 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 15 1 0.00 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 16 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 17 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 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 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 23 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 31 32 33 A A A Frequencies -- 1152.8559 1175.9761 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5713 14.4125 112.9456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 9 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 10 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 11 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 12 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 13 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 14 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 15 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 16 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 17 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 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 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 23 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 34 35 36 A A A Frequencies -- 1212.2295 1223.0187 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 9 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 10 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 11 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 12 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 13 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 14 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 15 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 16 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 17 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -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 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 23 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 37 38 39 A A A Frequencies -- 1271.8314 1284.1748 1326.5213 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 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 9 1 -0.14 -0.06 -0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 -0.14 0.06 -0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 11 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 12 1 -0.15 0.10 -0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 13 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 15 1 -0.15 -0.10 -0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 16 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 17 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 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 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 23 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 40 41 42 A A A Frequencies -- 1344.2453 1357.9294 1359.2495 Red. masses -- 1.3238 1.2299 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 9 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 10 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 11 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 12 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 13 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 14 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 15 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 16 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 17 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 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 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 23 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 43 44 45 A A A Frequencies -- 1369.1234 1377.1696 1416.8265 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 0.00 0.04 -0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 -0.01 -0.02 -0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 0.01 -0.02 0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 0.04 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 0.02 -0.31 0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 -0.02 -0.31 -0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 0.05 0.00 -0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 6 -0.05 0.00 0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 9 1 0.01 -0.02 -0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 10 1 -0.01 -0.02 0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 11 6 -0.02 0.02 -0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 12 1 0.04 -0.05 0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 13 1 0.07 -0.11 0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 6 0.02 0.02 0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 15 1 -0.04 -0.05 -0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 16 1 -0.07 -0.11 -0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 17 1 0.53 -0.02 -0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 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 0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 23 1 0.00 0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 46 47 48 A A A Frequencies -- 1429.9336 1457.1110 1517.7677 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9667 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 9 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 10 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 11 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 12 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 13 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 14 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 15 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 16 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 17 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 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 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 23 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1536.8577 1580.6846 1693.7267 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 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 -0.01 0.00 0.00 -0.02 0.01 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 9 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 10 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 11 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 12 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 15 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 16 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 17 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 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 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 23 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 52 53 54 A A A Frequencies -- 3017.0896 3042.4294 3046.0026 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7849 1.1447 32.8105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 -0.02 0.04 8 6 0.00 0.00 0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 11 6 0.00 0.00 0.00 0.01 0.02 0.03 -0.01 -0.02 -0.03 12 1 0.00 0.00 0.00 -0.02 -0.17 -0.46 0.02 0.15 0.42 13 1 0.00 0.00 0.00 -0.13 -0.06 0.10 0.14 0.06 -0.10 14 6 0.00 0.00 0.00 -0.01 0.02 -0.03 0.01 -0.02 0.03 15 1 0.00 0.00 0.00 0.02 -0.17 0.46 -0.02 0.15 -0.42 16 1 0.00 0.00 0.00 0.13 -0.06 -0.10 -0.14 0.06 0.10 17 1 0.00 -0.01 -0.04 0.04 0.18 0.44 0.03 0.19 0.47 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 0.12 0.00 -0.92 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.33 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9048 3061.7880 3075.8379 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0195 102.5447 88.4824 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 10 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 11 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 12 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 13 1 0.18 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 14 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 15 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 16 1 0.18 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 17 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.12 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 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 23 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 58 59 60 A A A Frequencies -- 3093.4875 3098.4030 3099.9984 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4487 68.3989 10.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 11 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 12 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 13 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 15 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 16 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 17 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 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 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 61 62 63 A A A Frequencies -- 3113.2456 3185.5563 3207.7023 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5176 7.6401 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.26 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 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 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 -- 884.379161552.736061703.80656 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) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.00 258.79 318.91 320.96 490.35 (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 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.76 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 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 0.150368D-76 -76.822845 -176.891138 Total V=0 0.147905D+16 15.169984 34.930179 Vib (Bot) 0.372521D-90 -90.428849 -208.220120 Vib (Bot) 1 0.251038D+01 0.399740 0.920435 Vib (Bot) 2 0.111671D+01 0.047940 0.110385 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885548D+00 -0.052788 -0.121548 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304908 Vib (V=0) 0.366421D+02 1.563980 3.601197 Vib (V=0) 1 0.305969D+01 0.485678 1.118314 Vib (V=0) 2 0.172353D+01 0.236420 0.544377 Vib (V=0) 3 0.152238D+01 0.182522 0.420273 Vib (V=0) 4 0.151695D+01 0.180972 0.416704 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 0.000001238 -0.000043756 0.000021213 2 6 0.000002175 0.000024314 -0.000058806 3 6 0.000002150 -0.000024081 -0.000058464 4 6 0.000001332 0.000043476 0.000021123 5 1 0.000001156 0.000011006 0.000005575 6 1 0.000001156 -0.000010898 0.000005490 7 6 -0.000055784 -0.000082323 -0.000014674 8 6 -0.000055739 0.000082155 -0.000013992 9 1 0.000002375 0.000015255 0.000005277 10 1 0.000002357 -0.000015200 0.000005312 11 6 -0.000011620 -0.000031945 0.000010969 12 1 0.000003099 0.000002681 0.000004476 13 1 0.000009782 0.000003264 -0.000003609 14 6 -0.000011630 0.000031981 0.000011202 15 1 0.000003115 -0.000002666 0.000004445 16 1 0.000009765 -0.000003237 -0.000003632 17 1 -0.000008479 0.000006802 0.000005142 18 1 -0.000008389 -0.000007021 0.000005034 19 8 0.000045112 -0.000011769 0.000044156 20 8 0.000045575 0.000012363 0.000043366 21 6 -0.000004927 -0.000000380 -0.000061773 22 1 0.000010262 0.000000163 -0.000002555 23 1 0.000015920 -0.000000182 0.000024724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082323 RMS 0.000026909 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066843 RMS 0.000011610 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= 64.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015185 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 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R2 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R5 2.06725 -0.00001 0.00000 -0.00005 -0.00005 2.06721 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R8 2.92779 -0.00001 0.00000 -0.00009 -0.00009 2.92769 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 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R12 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R13 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R14 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R15 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R16 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R17 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R18 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R19 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R20 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R21 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 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 2.07821 0.00000 0.00000 0.00003 0.00003 2.07824 R25 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A3 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A4 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A5 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A6 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A7 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A8 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A9 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A10 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A11 1.96493 0.00000 0.00000 -0.00007 -0.00007 1.96487 A12 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A13 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A14 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A15 1.93852 0.00000 0.00000 0.00006 0.00006 1.93859 A16 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A17 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A18 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A19 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A20 1.90861 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A21 1.98533 0.00000 0.00000 -0.00012 -0.00012 1.98521 A22 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A23 1.83122 0.00000 0.00000 0.00005 0.00005 1.83128 A24 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A25 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A26 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A27 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98521 A28 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A29 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A30 1.87229 0.00001 0.00000 0.00002 0.00002 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A33 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A34 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A35 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A36 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A37 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A40 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A41 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A42 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A43 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A44 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A45 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A46 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A47 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A48 1.92907 0.00000 0.00000 -0.00005 -0.00005 1.92901 A49 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A50 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 D1 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D2 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D3 1.00791 0.00001 0.00000 0.00008 0.00008 1.00798 D4 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D5 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D6 -2.13453 0.00000 0.00000 0.00006 0.00006 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D9 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.94624 0.00000 0.00000 0.00004 0.00004 0.94628 D12 3.09428 0.00000 0.00000 0.00004 0.00004 3.09433 D13 -1.09632 0.00000 0.00000 -0.00001 -0.00001 -1.09633 D14 3.10405 0.00000 0.00000 -0.00008 -0.00008 3.10397 D15 -1.03109 0.00000 0.00000 -0.00007 -0.00007 -1.03116 D16 1.06149 0.00000 0.00000 -0.00012 -0.00012 1.06137 D17 -1.08330 0.00000 0.00000 0.00006 0.00006 -1.08324 D18 1.06474 0.00000 0.00000 0.00007 0.00007 1.06481 D19 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D20 -0.95471 -0.00001 0.00000 -0.00006 -0.00006 -0.95478 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16828 0.00000 0.00000 -0.00005 -0.00005 1.16822 D23 1.08159 -0.00001 0.00000 -0.00011 -0.00011 1.08148 D24 -1.04198 0.00000 0.00000 -0.00005 -0.00005 -1.04203 D25 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03917 0.00000 0.00000 0.00007 0.00007 1.03924 D28 -0.99745 0.00000 0.00000 0.00001 0.00001 -0.99744 D29 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D30 -2.14369 0.00000 0.00000 -0.00002 -0.00002 -2.14371 D31 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D32 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D33 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D34 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D35 -0.94627 0.00000 0.00000 -0.00001 -0.00001 -0.94628 D36 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09629 0.00000 0.00000 0.00004 0.00004 1.09632 D38 -3.10407 0.00000 0.00000 0.00010 0.00010 -3.10397 D39 1.03107 0.00000 0.00000 0.00009 0.00009 1.03116 D40 -1.06152 0.00000 0.00000 0.00015 0.00015 -1.06137 D41 1.08328 0.00000 0.00000 -0.00004 -0.00004 1.08324 D42 -1.06476 0.00000 0.00000 -0.00004 -0.00004 -1.06481 D43 3.12583 0.00000 0.00000 0.00001 0.00001 3.12585 D44 3.07827 0.00000 0.00000 0.00001 0.00001 3.07828 D45 -1.16829 0.00000 0.00000 0.00007 0.00007 -1.16822 D46 0.95470 0.00001 0.00000 0.00007 0.00007 0.95477 D47 1.04197 0.00000 0.00000 0.00006 0.00006 1.04202 D48 3.07859 0.00000 0.00000 0.00011 0.00011 3.07871 D49 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D50 -1.03919 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D51 0.99744 0.00000 0.00000 0.00000 0.00000 0.99744 D52 3.12043 0.00000 0.00000 0.00001 0.00001 3.12044 D53 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D54 2.12053 0.00000 0.00000 -0.00001 -0.00001 2.12052 D55 -2.13728 0.00000 0.00000 0.00004 0.00004 -2.13724 D56 -2.12049 0.00000 0.00000 -0.00003 -0.00003 -2.12052 D57 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D58 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D59 2.13733 0.00000 0.00000 -0.00008 -0.00008 2.13724 D60 -2.02535 0.00000 0.00000 -0.00008 -0.00008 -2.02542 D61 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D62 1.86413 0.00001 0.00000 0.00049 0.00049 1.86462 D63 -0.22453 0.00000 0.00000 0.00043 0.00043 -0.22410 D64 -2.30604 0.00001 0.00000 0.00042 0.00042 -2.30563 D65 -1.86418 -0.00001 0.00000 -0.00045 -0.00045 -1.86462 D66 0.22448 0.00000 0.00000 -0.00038 -0.00038 0.22410 D67 2.30599 -0.00001 0.00000 -0.00037 -0.00037 2.30562 D68 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D69 2.10976 0.00000 0.00000 -0.00005 -0.00005 2.10971 D70 -2.10439 0.00000 0.00000 -0.00002 -0.00002 -2.10441 D71 -2.10974 0.00000 0.00000 0.00003 0.00003 -2.10971 D72 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.06905 0.00000 0.00000 0.00002 0.00002 2.06907 D74 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D75 -2.06903 0.00000 0.00000 -0.00004 -0.00004 -2.06907 D76 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D77 0.37486 -0.00001 0.00000 -0.00069 -0.00069 0.37417 D78 -1.73775 0.00000 0.00000 -0.00064 -0.00064 -1.73839 D79 2.43389 0.00001 0.00000 -0.00038 -0.00038 2.43351 D80 -0.37484 0.00001 0.00000 0.00067 0.00067 -0.37417 D81 1.73777 0.00000 0.00000 0.00061 0.00061 1.73839 D82 -2.43386 -0.00001 0.00000 0.00036 0.00036 -2.43351 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-6.114738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.511 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,10) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,14) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,4) 1.511 -DE/DX = 0.0 ! ! R8 R(3,8) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,11) 1.5573 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R12 R(7,8) 1.5538 -DE/DX = -0.0001 ! ! R13 R(7,18) 1.0971 -DE/DX = 0.0 ! ! R14 R(7,19) 1.425 -DE/DX = 0.0001 ! ! R15 R(8,17) 1.0971 -DE/DX = 0.0 ! ! R16 R(8,20) 1.425 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.0974 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0941 -DE/DX = 0.0 ! ! R19 R(11,14) 1.556 -DE/DX = 0.0 ! ! R20 R(14,15) 1.0974 -DE/DX = 0.0 ! ! R21 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0997 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.4404 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5123 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0472 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8347 -DE/DX = 0.0 ! ! A5 A(1,2,10) 112.5825 -DE/DX = 0.0 ! ! A6 A(1,2,14) 108.2596 -DE/DX = 0.0 ! ! A7 A(7,2,10) 109.7826 -DE/DX = 0.0 ! ! A8 A(7,2,14) 106.0766 -DE/DX = 0.0 ! ! A9 A(10,2,14) 111.069 -DE/DX = 0.0 ! ! A10 A(4,3,8) 108.8343 -DE/DX = 0.0 ! ! A11 A(4,3,9) 112.5825 -DE/DX = 0.0 ! ! A12 A(4,3,11) 108.2598 -DE/DX = 0.0 ! ! A13 A(8,3,9) 109.7826 -DE/DX = 0.0 ! ! A14 A(8,3,11) 106.0768 -DE/DX = 0.0 ! ! A15 A(9,3,11) 111.069 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.4404 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0472 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5123 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.5188 -DE/DX = 0.0 ! ! A20 A(2,7,18) 109.3554 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.7509 -DE/DX = 0.0 ! ! A22 A(8,7,18) 111.9965 -DE/DX = 0.0 ! ! A23 A(8,7,19) 104.9214 -DE/DX = 0.0 ! ! A24 A(18,7,19) 107.2742 -DE/DX = 0.0 ! ! A25 A(3,8,7) 109.5188 -DE/DX = 0.0 ! ! A26 A(3,8,17) 109.3558 -DE/DX = 0.0 ! ! A27 A(3,8,20) 113.7502 -DE/DX = 0.0 ! ! A28 A(7,8,17) 111.9964 -DE/DX = 0.0 ! ! A29 A(7,8,20) 104.9215 -DE/DX = 0.0 ! ! A30 A(17,8,20) 107.2745 -DE/DX = 0.0 ! ! A31 A(3,11,12) 109.5384 -DE/DX = 0.0 ! ! A32 A(3,11,13) 109.2239 -DE/DX = 0.0 ! ! A33 A(3,11,14) 109.3728 -DE/DX = 0.0 ! ! A34 A(12,11,13) 106.8328 -DE/DX = 0.0 ! ! A35 A(12,11,14) 110.8462 -DE/DX = 0.0 ! ! A36 A(13,11,14) 110.98 -DE/DX = 0.0 ! ! A37 A(2,14,11) 109.3728 -DE/DX = 0.0 ! ! A38 A(2,14,15) 109.5384 -DE/DX = 0.0 ! ! A39 A(2,14,16) 109.2238 -DE/DX = 0.0 ! ! A40 A(11,14,15) 110.8463 -DE/DX = 0.0 ! ! A41 A(11,14,16) 110.98 -DE/DX = 0.0 ! ! A42 A(15,14,16) 106.8328 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7575 -DE/DX = 0.0 ! ! A44 A(8,20,21) 108.7576 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0349 -DE/DX = 0.0 ! ! A46 A(19,21,22) 110.5277 -DE/DX = 0.0 ! ! A47 A(19,21,23) 108.8074 -DE/DX = 0.0 ! ! A48 A(20,21,22) 110.5274 -DE/DX = 0.0 ! ! A49 A(20,21,23) 108.8077 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0784 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1265 -DE/DX = 0.0 ! ! D2 D(4,1,2,10) -179.0753 -DE/DX = 0.0 ! ! D3 D(4,1,2,14) 57.7488 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.8248 -DE/DX = 0.0 ! ! D5 D(5,1,2,10) 0.8761 -DE/DX = 0.0 ! ! D6 D(5,1,2,14) -122.2998 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0003 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9499 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9497 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 54.2157 -DE/DX = 0.0 ! ! D12 D(1,2,7,18) 177.2894 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8143 -DE/DX = 0.0 ! ! D14 D(10,2,7,8) 177.849 -DE/DX = 0.0 ! ! D15 D(10,2,7,18) -59.0773 -DE/DX = 0.0 ! ! D16 D(10,2,7,19) 60.8189 -DE/DX = 0.0 ! ! D17 D(14,2,7,8) -62.0687 -DE/DX = 0.0 ! ! D18 D(14,2,7,18) 61.005 -DE/DX = 0.0 ! ! D19 D(14,2,7,19) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,14,11) -54.701 -DE/DX = 0.0 ! ! D21 D(1,2,14,15) -176.3726 -DE/DX = 0.0 ! ! D22 D(1,2,14,16) 66.9373 -DE/DX = 0.0 ! ! D23 D(7,2,14,11) 61.9707 -DE/DX = 0.0 ! ! D24 D(7,2,14,15) -59.7008 -DE/DX = 0.0 ! ! D25 D(7,2,14,16) -176.391 -DE/DX = 0.0 ! ! D26 D(10,2,14,11) -178.7882 -DE/DX = 0.0 ! ! D27 D(10,2,14,15) 59.5403 -DE/DX = 0.0 ! ! D28 D(10,2,14,16) -57.1499 -DE/DX = 0.0 ! ! D29 D(8,3,4,1) 57.1265 -DE/DX = 0.0 ! ! D30 D(8,3,4,6) -122.8245 -DE/DX = 0.0 ! ! D31 D(9,3,4,1) 179.075 -DE/DX = 0.0 ! ! D32 D(9,3,4,6) -0.876 -DE/DX = 0.0 ! ! D33 D(11,3,4,1) -57.749 -DE/DX = 0.0 ! ! D34 D(11,3,4,6) 122.2999 -DE/DX = 0.0 ! ! D35 D(4,3,8,7) -54.2172 -DE/DX = 0.0 ! ! D36 D(4,3,8,17) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,8,20) 62.8126 -DE/DX = 0.0 ! ! D38 D(9,3,8,7) -177.8501 -DE/DX = 0.0 ! ! D39 D(9,3,8,17) 59.0761 -DE/DX = 0.0 ! ! D40 D(9,3,8,20) -60.8203 -DE/DX = 0.0 ! ! D41 D(11,3,8,7) 62.0673 -DE/DX = 0.0 ! ! D42 D(11,3,8,17) -61.0065 -DE/DX = 0.0 ! ! D43 D(11,3,8,20) 179.0971 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 176.3718 -DE/DX = 0.0 ! ! D45 D(4,3,11,13) -66.9381 -DE/DX = 0.0 ! ! D46 D(4,3,11,14) 54.7003 -DE/DX = 0.0 ! ! D47 D(8,3,11,12) 59.7003 -DE/DX = 0.0 ! ! D48 D(8,3,11,13) 176.3904 -DE/DX = 0.0 ! ! D49 D(8,3,11,14) -61.9712 -DE/DX = 0.0 ! ! D50 D(9,3,11,12) -59.541 -DE/DX = 0.0 ! ! D51 D(9,3,11,13) 57.1491 -DE/DX = 0.0 ! ! D52 D(9,3,11,14) 178.7875 -DE/DX = 0.0 ! ! D53 D(2,7,8,3) 0.001 -DE/DX = 0.0 ! ! D54 D(2,7,8,17) 121.4973 -DE/DX = 0.0 ! ! D55 D(2,7,8,20) -122.4571 -DE/DX = 0.0 ! ! D56 D(18,7,8,3) -121.4949 -DE/DX = 0.0 ! ! D57 D(18,7,8,17) 0.0014 -DE/DX = 0.0 ! ! D58 D(18,7,8,20) 116.047 -DE/DX = 0.0 ! ! D59 D(19,7,8,3) 122.4599 -DE/DX = 0.0 ! ! D60 D(19,7,8,17) -116.0438 -DE/DX = 0.0 ! ! D61 D(19,7,8,20) 0.0018 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8069 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -12.8648 -DE/DX = 0.0 ! ! D64 D(18,7,19,21) -132.1264 -DE/DX = 0.0 ! ! D65 D(3,8,20,21) -106.8096 -DE/DX = 0.0 ! ! D66 D(7,8,20,21) 12.8618 -DE/DX = 0.0 ! ! D67 D(17,8,20,21) 132.1235 -DE/DX = 0.0 ! ! D68 D(3,11,14,2) 0.0005 -DE/DX = 0.0 ! ! D69 D(3,11,14,15) 120.8802 -DE/DX = 0.0 ! ! D70 D(3,11,14,16) -120.5725 -DE/DX = 0.0 ! ! D71 D(12,11,14,2) -120.8791 -DE/DX = 0.0 ! ! D72 D(12,11,14,15) 0.0006 -DE/DX = 0.0 ! ! D73 D(12,11,14,16) 118.5479 -DE/DX = 0.0 ! ! D74 D(13,11,14,2) 120.5736 -DE/DX = 0.0 ! ! D75 D(13,11,14,15) -118.5466 -DE/DX = 0.0 ! ! D76 D(13,11,14,16) 0.0006 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.478 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) -99.5656 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) 139.4515 -DE/DX = 0.0 ! ! D80 D(8,20,21,19) -21.4768 -DE/DX = 0.0 ! ! D81 D(8,20,21,22) 99.567 -DE/DX = 0.0 ! ! D82 D(8,20,21,23) -139.4501 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C9H12O2|CYY113|02- Nov-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||Title Card Required||0,1|C,-2.7517464362,0.0142506219,0.01 74235201|C,-2.8568978858,0.6401621568,-1.3538401822|C,-2.857088228,-1. 9489482549,-1.3552050225|C,-2.7518480436,-1.3244979738,0.0167180981|H, -2.6820617126,0.6221617516,0.9154189547|H,-2.6822542687,-1.9333656598, 0.9140722093|C,-1.6889978308,0.1228866519,-2.2306655146|C,-1.689103152 2,-1.4309199873,-2.2314718502|H,-2.8382050413,-3.0422154802,-1.3217182 497|H,-2.8378540767,1.733390781,-1.3192021295|C,-4.1630176999,-1.43193 21317,-2.0277585274|H,-4.227842331,-1.8219231678,-3.0515257454|H,-5.02 78071087,-1.8239071203,-1.4840393784|C,-4.1629072327,0.1240464951,-2.0 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File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 02 12:14:31 2017.